BEGIN IONS
TITLE=GNPS2LIB000000001MJ
PEPMASS=327.264052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=26.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass -36.0253; sirius atomic difference: -11C, -8H, 3B, 3N, 2O; buddy atomic difference: -5C, -4H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001MJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001MJ
SCANS=1
ADDUCT=[M+H]+
EXACTMASS=326.25675229
FORMULA=N/A
SPLASH=splash10-03gi-2896000000-b9c6b310ae362cc5bc28
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001MK
PEPMASS=327.264755
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass -36.0246; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -5C, -4H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001MK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001MK
SCANS=2
ADDUCT=[M+H]+
EXACTMASS=326.257454886559
FORMULA=N/A
SPLASH=splash10-004j-0926000000-c56f56832ff848fed570
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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161.12848	3513.8
165.12746	2111.3
184.13333	2442.5
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327.26437	142828.5
328.21527	2276.6
328.26788	12773.5
346.58337	1365.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ML
PEPMASS=344.279652
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass -19.0097; sirius atomic difference: -4C, 1N, -1O, 1P; buddy atomic difference: -4C, -1H, 1N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ML
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ML
SCANS=3
ADDUCT=[M+H]+
EXACTMASS=343.27235225000004
FORMULA=N/A
SPLASH=splash10-0udi-1379000000-d9fa3e4e786b57df0a31
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1957.40503	20.0
1996.20715	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001MM
PEPMASS=369.350311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 6.0609; sirius atomic difference: -1C, 6H, 2N, -1O; buddy atomic difference: 4C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001MM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001MM
SCANS=4
ADDUCT=[M+H]+
EXACTMASS=368.343011279297
FORMULA=N/A
SPLASH=splash10-014i-0595000000-32f6a9e6039dc4e38e24
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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118.25565	6.3
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164.1788	21.6
165.25674	1078.1
167.16982	53.4
169.16451	113.5
171.18002	36.8
173.2052	394.2
173.81213	2.8
175.16516	4103.2
175.85556	12.6
177.20523	1127.8
179.20782	1663.0
181.05417	276.8
182.20686	26.3
183.08282	98.7
185.11774	28.5
187.18103	665.4
188.1008	14.7
189.18533	5353.4
190.04819	37.7
191.25681	714.5
192.36661	18.0
193.20929	1189.0
195.1004	76.3
196.1015	20.5
197.19681	108.5
201.19455	1616.5
201.97	68.3
203.21921	5250.7
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208.19025	25.8
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216.00003	29.5
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221.31934	365.2
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225.21585	130.0
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237.22131	285.6
238.1001	21.2
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241.22449	396.3
242.16678	60.1
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245.25827	1624.9
247.27676	2202.8
248.20093	9.2
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251.22064	102.3
253.21774	154.9
255.13638	217.8
255.75354	13.7
257.24457	5977.9
257.94412	143.8
259.28119	6380.0
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262.08151	8.1
263.33932	92.7
264.28967	21.1
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266.10098	11.7
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267.70337	26.0
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271.29648	1339.8
272.10596	69.2
273.28036	4341.7
274.20044	30.7
275.44864	175.3
276.15509	46.1
277.00461	14.0
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279.22522	210.7
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282.26071	68.2
283.25439	39.0
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286.0278	45.1
287.27402	5978.6
288.10983	9.9
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292.26694	9.0
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296.32245	44.3
297.18253	103.1
298.36896	22.1
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305.30475	67.3
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308.64157	332.7
309.26523	930.5
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311.18509	688.4
312.21573	52.7
313.3201	2173.8
314.10349	14.1
315.19412	43.4
321.16632	8.6
323.14462	447.6
324.58841	91.7
325.26181	200.6
326.52023	74.6
327.27728	1012.1
328.16721	82.9
328.94839	21.7
331.2182	10.1
333.16214	131.7
334.2988	17.6
335.35425	12.2
337.28671	51.3
340.32654	18.1
341.35712	118.1
342.30447	22.0
343.46277	24.0
349.75024	29.0
351.21149	1815.1
352.22302	442.3
353.33664	9.3
368.50958	16989.7
369.37576	24190.1
370.42587	741.2
375.85684	4.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001MN
PEPMASS=369.351135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 6.0617; sirius atomic difference: -8C, -10H, 10B, 2N, -1O; buddy atomic difference: 4C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001MN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001MN
SCANS=5
ADDUCT=[M+H]+
EXACTMASS=368.3438352539061
FORMULA=N/A
SPLASH=splash10-05n3-0593000000-ef11df4ceb88bc60ae33
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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71.24166	4.9
77.10846	11.2
79.06737	27.3
81.15645	104.4
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85.172	21.2
86.15988	5.0
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93.10447	57.4
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101.25298	3.6
105.11591	47.9
107.14397	129.3
109.13753	272.0
111.19534	185.5
112.08578	31.8
113.19212	4.1
119.13889	127.3
121.04984	259.4
123.08261	225.8
125.203	79.4
127.16236	29.0
133.09985	213.1
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137.12674	195.9
137.84634	9.4
139.11108	17.0
141.16034	5.6
142.06285	7.3
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147.16452	968.4
149.15662	684.2
149.98489	13.4
151.17804	171.7
153.22025	13.6
155.13495	10.1
156.12187	13.5
157.32114	3.2
159.15604	97.7
161.1068	1448.2
161.85574	9.1
163.16451	387.4
165.17398	210.8
168.98318	22.6
171.1315	9.2
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175.11626	851.5
176.10695	14.9
177.15192	224.9
177.98154	25.3
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180.08031	27.0
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183.09932	5.0
184.31741	3.0
185.22722	3.5
187.15974	101.9
189.20926	1050.3
190.06479	15.6
191.24112	146.2
193.27756	273.6
195.25409	8.3
197.1561	22.5
199.94592	5.5
201.25085	240.3
202.19595	6.3
203.1734	1238.5
204.18356	22.5
205.28976	408.1
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207.19	89.9
209.08908	61.1
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212.11545	8.3
215.16708	891.7
216.11438	28.4
217.23203	281.4
218.26163	16.0
219.19925	705.9
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222.09738	6.3
223.17719	48.1
224.18005	10.3
225.15826	18.2
227.11829	21.6
229.26163	728.8
230.0954	10.8
231.32755	141.7
233.19144	1349.0
233.92004	26.0
235.24414	59.6
237.15213	26.3
238.19305	11.2
239.35468	22.4
241.20853	56.1
243.20859	1848.0
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245.18033	360.7
247.20215	536.7
249.28943	42.0
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252.17142	9.5
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254.06689	5.3
255.3309	29.0
257.20709	1138.6
259.22455	989.7
260.23758	6.6
261.33331	145.8
262.043	3.3
263.17123	13.6
264.14771	19.5
265.24564	11.2
267.08002	42.1
269.33636	20.4
270.4064	14.4
271.24875	212.0
272.26642	45.1
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274.11594	26.4
277.28299	8.6
279.21854	20.9
281.27243	56.1
282.27603	51.4
283.26566	9.5
284.07095	75.9
285.25201	336.8
287.22528	1481.7
288.18741	39.8
289.32852	24.4
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297.39908	15.1
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301.26282	226.0
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306.21942	16.8
307.31104	27.3
308.07001	16.5
309.26398	243.2
310.07877	58.4
310.98349	92.4
312.05911	44.8
313.3179	506.4
314.30438	20.3
323.27649	36.2
324.25943	63.5
325.30722	24.3
326.15472	42.7
327.27863	193.7
328.97232	8.1
330.01733	7.6
332.27042	10.9
333.22223	34.0
334.36798	7.0
335.2804	9.9
337.09024	10.7
341.36023	67.0
342.52655	10.9
351.33185	262.1
352.25449	125.2
353.20828	16.1
368.44803	2550.6
369.44659	622.6
370.55392	41.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001MO
PEPMASS=369.351959
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 6.0626; sirius atomic difference: -10C, -9H, 9B, 1F, 3N, -1O; buddy atomic difference: 4C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001MO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001MO
SCANS=6
ADDUCT=[M+H]+
EXACTMASS=368.344659228516
FORMULA=N/A
SPLASH=splash10-0lz3-0591000000-e249cda7592d77b6f2e4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.9927	24.1
81.08817	51.9
83.11545	71.8
85.20532	31.1
88.11452	20.1
93.1255	63.4
95.11525	107.1
97.12633	24.2
98.08821	6.7
99.04137	13.0
104.97865	54.6
106.01353	32.1
107.09925	50.4
108.22644	9.6
109.13519	89.9
111.13295	79.5
117.04604	3.4
119.19096	46.0
121.07207	105.2
123.11772	158.8
125.16817	35.1
131.09966	26.7
132.065	21.3
133.0537	122.2
135.13501	484.0
136.18765	6.8
137.14578	141.8
139.12856	20.7
140.06119	3.2
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145.07938	9.3
147.06377	560.0
149.06601	335.5
149.78494	8.0
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151.69357	20.0
155.08286	5.3
159.28284	47.8
161.11978	719.0
162.58322	13.6
163.21692	102.6
165.05145	89.7
166.18686	10.4
167.18607	19.8
171.1546	11.1
173.28452	26.0
175.15735	304.0
176.17041	17.7
177.30263	137.9
179.1813	167.2
179.79474	11.0
181.24884	4.2
183.0845	5.4
185.24625	4.7
187.21202	83.6
189.12677	417.1
190.07983	14.7
191.24915	102.1
193.26993	40.0
195.02448	5.9
199.34439	5.9
201.19003	173.0
203.19147	723.0
205.20724	288.0
207.2652	69.5
209.08557	13.7
211.33127	9.5
212.27121	21.3
214.62872	11.1
215.2662	436.8
217.20105	338.9
219.29813	348.0
221.19159	23.3
223.1315	12.3
229.20728	327.5
229.92627	6.6
231.25815	34.6
233.23212	772.7
235.29926	95.7
237.20642	9.4
239.13718	7.1
241.23221	28.6
243.21988	1047.9
245.28784	148.9
247.32053	264.6
249.19479	4.2
253.83701	8.5
255.29453	21.8
257.31039	689.5
258.10278	14.5
259.25635	474.8
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261.3486	85.5
262.26492	8.7
265.28656	14.0
267.20309	25.3
268.27164	6.0
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272.32007	12.0
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277.38834	12.4
279.27255	10.8
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283.22455	3.6
285.25543	169.9
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287.29865	953.9
291.36542	5.6
292.31427	12.7
295.29257	11.2
298.73123	20.6
299.38614	113.7
300.41534	14.1
301.2778	13.9
304.18628	12.9
307.38931	10.8
308.33041	44.9
309.26239	136.9
310.15503	12.0
311.28345	54.1
313.43323	264.1
315.42758	3.1
321.38449	35.0
323.35779	13.3
324.37958	4.8
325.40494	13.3
326.10519	4.8
327.26007	151.0
328.19058	23.5
333.41574	72.4
334.42545	25.7
335.40875	27.1
338.30011	2.6
341.41211	43.9
351.33533	298.5
352.37527	123.9
362.05453	9.6
368.47192	84.1
369.53098	57.8
370.54074	64.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001MP
PEPMASS=373.275337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 9.9859; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001MP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001MP
SCANS=7
ADDUCT=[M+H]+
EXACTMASS=372.26803651
FORMULA=N/A
SPLASH=splash10-0pi0-1937000000-9458b61389174d0167fc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05193	42.0
81.06876	145.0
83.04459	11.0
83.0824	38.0
84.05183	34.0
86.09309	46.0
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93.07204	79.0
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96.04322	33.0
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101.05564	45.0
105.0353	58.0
105.07117	41.0
107.0845	41.0
108.05679	41.0
109.10268	116.0
115.05764	18.0
117.06933	35.0
119.08213	123.0
120.08884	20.0
121.06906	37.0
121.10305	160.0
123.04111	26.0
123.08064	59.0
123.1212	51.0
127.07486	65.0
129.06621	16.0
129.19655	30.0
130.06635	31.0
131.08423	150.0
132.01057	26.0
133.06279	30.0
133.10442	111.0
134.09962	60.0
135.08144	24.0
135.11671	206.0
136.05313	31.0
137.1011	25.0
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141.093	48.0
142.07584	35.0
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144.10661	37.0
145.09689	40.0
147.11491	97.0
149.05991	229.0
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150.06369	39.0
150.55714	58.0
154.03575	37.0
155.07491	82.0
156.08878	78.0
157.10281	87.0
158.10416	27.0
159.11726	151.0
161.09944	36.0
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162.13577	12.0
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165.02315	29.0
165.09624	34.0
165.15869	31.0
167.08749	40.0
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170.11031	52.0
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175.11905	20.0
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180.078	38.0
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187.14725	60.0
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192.13959	43.0
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195.0303	36.0
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196.12018	27.0
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355.2634	847.0
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357.68967	18.0
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371.27185	104.0
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373.13171	30.0
373.27539	408.0
373.44089	15.0
374.27902	92.0
374.97775	23.0
375.20828	90.0
375.68015	21.0
375.8602	19.0
376.22098	67.0
376.77777	21.0
387.13934	16.0
387.18057	13.0
433.21164	13.0
439.20425	25.0
441.20709	22.0
469.31107	33.0
493.25549	24.0
499.17361	36.0
538.9577	37.0
545.23956	21.0
591.43481	16.0
607.2948	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001MQ
PEPMASS=383.330444
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 20.041; sirius atomic difference: -13C, -12H, 10B, 4N, 2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001MQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001MQ
SCANS=8
ADDUCT=[M+H]+
EXACTMASS=382.323144335938
FORMULA=N/A
SPLASH=splash10-0159-0339000000-42dafc3b52b05c32c3c8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.15375	5.9
81.17061	42.5
91.38173	6.1
93.18035	23.2
95.04353	33.1
97.12285	11.6
105.17761	9.9
107.09952	40.6
109.16019	32.7
112.06802	10.6
115.02673	8.3
119.02878	13.9
121.06624	18.0
125.12019	3.2
127.1637	6.7
128.95317	36.7
131.03638	5.0
132.10388	4.4
133.02121	9.1
134.15395	7.5
137.18091	21.6
138.99442	2.4
140.38184	9.2
141.09164	13.2
145.103	12.9
147.10785	24.3
149.1068	16.5
151.09348	20.5
155.14853	8.2
156.14542	15.1
157.06592	83.9
159.07584	23.6
160.04112	17.3
161.17482	44.1
163.18636	124.3
164.2002	7.0
165.07135	12.0
166.27213	4.2
168.20087	2.5
169.11195	14.4
171.14832	28.4
173.12439	13.9
174.02539	21.9
175.28186	36.2
177.03171	10.7
179.18237	26.9
183.08029	43.7
184.13348	3.0
185.16229	36.9
187.10782	8.3
189.21814	11.0
191.19357	28.7
193.19421	18.3
197.06693	42.2
198.21024	26.9
199.19214	7.7
201.17267	18.7
203.0798	2.9
205.134	21.5
207.16931	20.9
210.2659	5.7
211.22607	19.1
213.20435	12.7
215.1575	15.9
217.2193	18.4
219.21881	20.4
225.45712	32.3
227.25275	23.9
229.19592	10.1
231.24585	48.9
238.35794	10.2
239.15689	61.5
240.28238	7.1
241.18076	15.0
243.1297	28.7
244.18549	6.0
247.20712	60.2
251.2861	15.8
253.17496	67.6
257.18619	48.3
259.20032	14.5
260.26913	14.7
263.04645	16.7
265.17096	8.1
267.2099	17.8
269.20123	31.5
270.18301	10.9
271.17313	32.1
271.93954	3.3
273.29175	11.0
274.12735	11.2
275.28397	6.6
279.02118	3.8
281.41663	19.8
284.13446	6.4
285.24509	38.6
287.01096	15.3
291.10843	24.8
293.03543	12.0
293.96765	11.9
295.46985	12.7
296.11356	16.1
297.22507	21.5
298.04935	31.2
299.02728	15.5
301.13794	68.5
307.14761	9.9
309.26462	17.7
313.28357	8.3
319.24622	19.2
322.68259	38.0
323.33856	72.1
324.21915	32.5
325.14874	49.6
325.96545	23.5
327.27826	19.7
337.27795	45.9
338.93802	29.6
340.04553	5.2
341.02377	90.2
341.65387	9.7
342.43344	6.3
343.14801	12.5
344.27914	13.5
347.20706	66.0
348.29239	8.5
349.23572	15.1
351.28391	19.5
353.25424	11.1
355.32214	18.7
356.9136	30.5
358.05176	13.4
362.22946	22.0
365.28427	812.1
366.29544	108.6
367.08774	6.7
369.74347	7.2
375.29666	14.7
382.39987	103.1
383.27612	811.6
384.3858	13.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001MR
PEPMASS=385.017273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 21.7279) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001MR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001MR
SCANS=9
ADDUCT=[M+H]+
EXACTMASS=384.009972949219
FORMULA=N/A
SPLASH=splash10-0gbc-0049000000-4734494ab4d96bb15032
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.00657	8.1
92.7872	6.4
112.03414	8.2
130.41342	5.7
145.03452	4.8
155.12608	13.4
157.07761	10.2
160.39581	2.9
161.04013	3.4
167.10907	5.8
168.24091	5.2
171.15851	14.6
173.1557	3.1
174.33603	5.9
175.25203	5.1
182.31244	2.3
184.15331	4.6
185.31042	3.7
187.06091	3.6
188.25984	9.4
191.23889	20.3
195.07254	3.0
198.31253	4.3
201.23224	5.4
209.1734	8.7
213.17981	10.0
215.15033	10.1
217.17746	8.4
221.06863	16.0
221.95139	16.4
224.52139	3.8
226.21115	5.3
229.1969	4.8
233.17929	5.0
234.32016	4.3
235.0181	13.5
236.21457	3.6
239.2655	10.3
240.1637	4.4
241.24765	13.1
242.18234	19.5
243.35214	15.1
244.18719	3.6
245.12842	26.6
246.35403	4.7
250.25626	5.8
251.15253	13.6
252.28674	5.1
252.95224	11.9
256.28568	10.2
257.23987	5.0
260.13272	12.9
263.33588	2.7
264.20758	6.7
265.21625	5.4
267.21671	12.2
268.21262	14.5
269.34488	32.2
271.34399	11.6
272.34863	6.7
277.08533	17.6
279.4126	10.2
281.35434	48.7
283.26465	21.3
284.14163	19.8
285.25394	17.9
286.34109	21.9
287.24918	3.8
288.35544	14.7
289.15668	6.1
291.42709	2.8
295.2037	11.8
296.27264	3.8
297.30374	27.7
298.23941	22.8
299.34375	17.2
300.31686	15.0
303.17575	199.8
307.2645	5.5
308.29102	14.8
309.2565	6.8
310.21323	15.0
311.23587	14.0
312.24426	4.4
313.33359	8.1
315.29739	9.1
317.22629	65.0
319.5997	6.7
323.29773	26.4
324.32477	37.1
325.25403	95.6
326.48578	43.2
327.27557	36.3
329.42932	15.6
331.267	5.8
333.06223	15.1
338.34521	7.0
339.23978	10.9
340.38138	49.9
341.30048	152.4
342.28931	26.6
343.48218	28.9
348.01364	8.0
349.19086	13.6
351.33255	3.0
352.34741	9.9
355.28915	26.2
356.48932	4.4
357.33914	21.7
358.22397	69.5
366.4556	47.2
367.36292	168.0
368.31982	18.1
370.2168	2.9
375.84921	14.0
384.49155	23.6
385.24243	37.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001MS
PEPMASS=385.343527
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 22.0541; sirius atomic difference: -1C, 6H, 2N; buddy atomic difference: -1C, 6H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001MS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001MS
SCANS=10
ADDUCT=[M+H]+
EXACTMASS=384.33622696
FORMULA=N/A
SPLASH=splash10-0019-0749000000-7589df549d4cb71c3dbb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.04909	204.0
81.06446	80.0
86.34593	20.0
87.07904	256.0
95.08205	184.0
97.10011	324.0
97.14217	132.0
105.06683	240.0
107.08574	512.0
109.10182	196.0
109.93114	20.0
110.05625	176.0
111.04498	276.0
111.0806	184.0
111.49166	100.0
119.08294	216.0
121.09826	184.0
123.0749	228.0
123.11775	232.0
123.76937	196.0
125.13613	192.0
135.11453	220.0
141.13074	336.0
143.06691	244.0
144.80571	32.0
147.11873	328.0
149.12784	208.0
154.89928	36.0
157.09929	204.0
159.11531	192.0
160.11472	188.0
161.13528	268.0
162.08202	136.0
162.13264	336.0
163.14427	208.0
163.20776	20.0
164.15395	180.0
165.02113	156.0
171.11378	224.0
171.78801	20.0
173.12799	208.0
174.55069	224.0
175.10535	216.0
175.14218	148.0
176.15132	232.0
177.08662	180.0
177.13069	208.0
177.15665	232.0
179.14142	212.0
180.18219	116.0
181.11743	160.0
185.07455	200.0
189.12367	244.0
190.12566	176.0
191.17427	152.0
192.03287	20.0
192.18442	200.0
194.12685	208.0
194.95317	20.0
195.13365	164.0
197.13274	80.0
201.11446	228.0
201.16173	248.0
203.18057	212.0
203.51718	72.0
203.75266	32.0
206.19479	208.0
208.10046	284.0
211.19493	204.0
213.16434	252.0
217.19739	96.0
220.21098	296.0
225.22507	260.0
227.19556	160.0
231.21671	160.0
233.22229	168.0
237.18596	240.0
239.18031	136.0
247.15996	144.0
248.4431	20.0
249.1844	248.0
250.18216	136.0
252.92543	212.0
269.21939	212.0
271.13107	20.0
273.1842	132.0
275.16595	128.0
276.27515	112.0
277.11844	228.0
277.28394	208.0
283.26151	188.0
285.24582	200.0
291.1962	200.0
296.22855	132.0
297.25253	176.0
304.26874	180.0
306.27997	136.0
309.26096	160.0
319.03653	60.0
323.29056	108.0
325.27393	248.0
327.27057	76.0
329.29495	172.0
337.31253	148.0
339.32129	240.0
344.27097	248.0
347.26538	208.0
347.29132	192.0
349.24283	140.0
349.306	188.0
352.26993	176.0
352.31473	192.0
353.30804	104.0
358.31064	196.0
361.37292	20.0
365.30908	176.0
365.33691	244.0
365.89191	64.0
366.31033	124.0
366.33698	176.0
367.33447	372.0
368.23822	112.0
368.32416	188.0
383.22824	212.0
383.29565	848.0
383.36447	180.0
383.39951	164.0
384.22995	224.0
384.26291	156.0
384.29529	560.0
384.31973	244.0
384.35773	176.0
384.41229	148.0
384.44955	116.0
384.48636	72.0
385.05963	92.0
385.12985	220.0
385.1843	248.0
385.30731	856.0
385.34436	704.0
385.44205	88.0
385.53574	60.0
385.76608	268.0
386.14883	84.0
386.22699	156.0
386.26965	248.0
386.27975	228.0
386.30704	524.0
386.34775	260.0
386.38718	48.0
386.62561	44.0
386.7038	88.0
387.14178	32.0
387.23959	172.0
387.28522	248.0
387.32565	104.0
389.30798	176.0
389.6611	20.0
389.88876	212.0
391.47632	152.0
408.55731	20.0
459.40277	20.0
468.32602	144.0
474.87549	20.0
476.25851	144.0
496.24829	20.0
606.2171	20.0
617.67108	40.0
620.98102	20.0
647.81946	20.0
664.11304	116.0
678.8053	20.0
713.48035	20.0
735.81268	20.0
806.17224	20.0
831.48724	20.0
980.70776	20.0
1121.30896	20.0
1141.92065	20.0
1142.55896	28.0
1158.00647	20.0
1159.59692	20.0
1211.08691	20.0
1274.83667	20.0
1390.42969	20.0
1410.35339	20.0
1474.63684	20.0
1623.72327	20.0
1677.44214	20.0
1679.91833	20.0
1693.21033	20.0
1733.87256	20.0
1735.68591	20.0
1772.75635	56.0
1775.92188	20.0
1793.2312	20.0
1808.85681	20.0
1824.63513	20.0
1826.55493	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001MT
PEPMASS=389.268247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 25.9788; sirius atomic difference: 1C, -2H, 1O; buddy atomic difference: 1C, -2H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001MT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001MT
SCANS=11
ADDUCT=[M+H]+
EXACTMASS=388.26094697
FORMULA=N/A
SPLASH=splash10-0f79-0339000000-2f5a882f93e6fd1407d7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07078	29.0
82.94583	31.0
101.06106	23.0
107.08418	47.0
109.10099	31.0
111.08391	26.0
123.08169	29.0
130.04939	30.0
131.08366	23.0
133.9325	14.0
135.11223	49.0
140.06828	23.0
141.08701	23.0
143.04605	28.0
143.0862	44.0
145.09862	24.0
146.10217	19.0
147.12111	36.0
149.09781	47.0
149.12735	22.0
153.92201	18.0
155.07622	24.0
157.09634	16.0
159.11801	26.0
160.91238	38.0
161.12778	16.0
162.12601	25.0
163.07823	19.0
166.07172	21.0
167.08629	33.0
171.91908	34.0
173.13362	34.0
175.11156	27.0
179.10899	20.0
180.09515	16.0
183.96431	17.0
191.13969	24.0
193.12483	22.0
195.14261	29.0
196.13823	29.0
197.12155	24.0
207.13866	27.0
208.16806	19.0
209.12769	37.0
211.11511	23.0
211.16275	36.0
211.9968	30.0
213.16014	25.0
215.1521	37.0
219.16956	25.0
219.43448	32.0
225.15503	27.0
226.17412	34.0
227.14441	28.0
227.20035	19.0
229.16539	45.0
230.16423	22.0
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235.16635	29.0
236.05711	17.0
243.16502	13.0
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249.49979	26.0
254.20491	17.0
255.17496	26.0
257.19153	14.0
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261.0986	19.0
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276.45218	18.0
277.18729	16.0
282.88275	16.0
285.05035	17.0
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286.08157	38.0
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293.18524	47.0
300.23639	33.0
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316.11649	19.0
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323.05441	23.0
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327.12598	23.0
327.26865	42.0
332.19797	17.0
335.2348	23.0
335.50385	23.0
337.25323	53.0
338.26028	25.0
339.3746	25.0
343.17755	21.0
343.25818	43.0
344.25928	16.0
346.00421	18.0
351.23169	35.0
352.93481	11.0
353.10931	16.0
353.24515	301.0
353.63635	21.0
354.15393	23.0
354.21838	37.0
354.25366	32.0
355.21405	19.0
355.2532	88.0
356.26605	23.0
368.11133	29.0
369.06705	18.0
369.19949	16.0
369.2345	50.0
371.21213	13.0
371.25839	239.0
372.27502	33.0
372.37033	22.0
373.27078	43.0
373.90372	19.0
374.25812	12.0
387.17642	20.0
387.19907	25.0
387.25848	32.0
389.27139	554.0
390.14639	19.0
390.22986	15.0
390.27783	165.0
391.68369	33.0
393.83643	12.0
487.20905	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001MU
PEPMASS=389.268332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 25.9789; sirius atomic difference: 1C, -2H, 1O; buddy atomic difference: 1C, -2H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001MU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001MU
SCANS=12
ADDUCT=[M+H]+
EXACTMASS=388.26103224
FORMULA=N/A
SPLASH=splash10-00dr-0349000000-959c2352395a396d36d0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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717.41425	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001MV
PEPMASS=391.283991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 27.9946; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O); spectral match to CCMSLIB00003138893, Spectral Match to Cholic acid from NIST14 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001MV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001MV
SCANS=13
ADDUCT=[M+H]+
EXACTMASS=390.27669112
FORMULA=N/A
SPLASH=splash10-05fr-0339000000-15905cea24aee342512e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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649.37952	11.0
656.36084	18.0
660.32153	18.0
1621.77771	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001MW
PEPMASS=401.340429
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 38.051; sirius atomic difference: -1C, 6H, 2N, 1O; buddy atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00004752847, 7alpha-Hydroxy-4-cholesten-3-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001MW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001MW
SCANS=14
ADDUCT=[M+H]+
EXACTMASS=400.3331288
FORMULA=N/A
SPLASH=splash10-0532-2941000000-448a1c938501f71cc5cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=401.340945
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 38.0515; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001MX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001MX
SCANS=15
ADDUCT=[M+H]+
EXACTMASS=400.33364483
FORMULA=N/A
SPLASH=splash10-0uyr-0889300000-a54602fb36df6ebd3dba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1949.43982	20.0
END IONS

BEGIN IONS
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CHARGE=1
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FILENAME=C23_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001MY
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402.2959	40.2
402.35132	87.2
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403.2576	5.0
515.40417	31.4
548.24908	13.2
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813.00061	11.2
903.5191	35.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001MZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001MZ
SCANS=17
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EXACTMASS=400.33396215
FORMULA=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001N0
PEPMASS=401.341431
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 38.052; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005464966, "(3R,5R,7R,9S,10S,12S,13R,14S,17R)-17-((2R)-7-hydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001N0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001N0
SCANS=18
ADDUCT=[M+H]+
EXACTMASS=400.33413066
FORMULA=N/A
SPLASH=splash10-0w30-1943200000-d6f1f210b494e884e880
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FILENAME=C23_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001N1
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001N2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001N2
SCANS=20
ADDUCT=[M+H]+
EXACTMASS=400.33661971
FORMULA=N/A
SPLASH=splash10-001s-0932000000-affec528d1ec08f1030c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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400.32275	78.0
402.3078	112.0
403.23572	94.0
445.21826	83.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 41.9745; sirius atomic difference: 1C, -2H, 2O; buddy atomic difference: 1C, -2H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001N3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001N3
SCANS=21
ADDUCT=[M+H]+
EXACTMASS=404.25663084
FORMULA=N/A
SPLASH=splash10-05fr-0549100000-724158e49187a78a1b6d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=30.0
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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001N4
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427.21506	63.0
END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SPECTRUMID=GNPS2LIB000000001N5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001N5
SCANS=23
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EXACTMASS=408.28790728
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001N6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001N6
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001N7
PEPMASS=409.296615
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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END IONS

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

BEGIN IONS
TITLE=GNPS2LIB000000001NA
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001NA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NA
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EXACTMASS=408.33773685
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001NB
PEPMASS=409.346838
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 46.0574; sirius atomic difference: 6C, 6H, -2O; buddy atomic difference: 6C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NB
SCANS=29
ADDUCT=[M+H]+
EXACTMASS=408.33953755
FORMULA=N/A
SPLASH=splash10-0a4i-0982500000-9fb789097c85fce98fb2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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534.19775	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001NC
PEPMASS=409.380646
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 46.0912; sirius atomic difference: 2C, 10H, 2N, -1O; buddy atomic difference: 2C, 10H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NC
SCANS=30
ADDUCT=[M+H]+
EXACTMASS=408.37334575
FORMULA=N/A
SPLASH=splash10-08fr-0961500000-376fc6efbe5e1d1de2ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ND
PEPMASS=409.382963
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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NAME=Candidate bile acid C23_monohydroxy (delta mass 46.0936; sirius atomic difference: 2C, 10H, 2N, -1O; buddy atomic difference: 7C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ND
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001NE
PEPMASS=409.385834
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 46.0964; sirius atomic difference: 2C, 10H, 2N, -1O; buddy atomic difference: 7C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NE
SCANS=32
ADDUCT=[M+H]+
EXACTMASS=408.37853374
FORMULA=N/A
SPLASH=splash10-0bt9-1971500000-3e0a969505fd43fb55ea
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001NF
PEPMASS=411.093186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 47.8038) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NF
SCANS=33
ADDUCT=[M+H]+
EXACTMASS=410.08588613
FORMULA=N/A
SPLASH=splash10-03di-0454900000-c8128615fc95fd0c68ac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=411.234534
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 47.9451; buddy atomic difference: -5C, -8H, 6N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NG
SCANS=34
ADDUCT=[M+H]+
EXACTMASS=410.22723403
FORMULA=N/A
SPLASH=splash10-03di-0797700000-e1f05b596fc93cf3b8e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001NH
PEPMASS=411.32394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 48.0345; sirius atomic difference: 4H, 2N, 1O; buddy atomic difference: 5C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NH
SCANS=35
ADDUCT=[M+H]+
EXACTMASS=410.31664018
FORMULA=N/A
SPLASH=splash10-03di-1976600000-e4a04e01265210f1906f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PEPMASS=411.359364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 48.07; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 1C, 8H, 2N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NI
SCANS=36
ADDUCT=[M+H]+
EXACTMASS=410.35206415
FORMULA=N/A
SPLASH=splash10-03di-0897700000-2a1388f8cf735a820a26
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1936.20752	20.0
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1967.23804	20.0
1981.21277	20.0
1990.12512	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001NJ
PEPMASS=411.359453
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NJ
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ADDUCT=[M+H]+
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412.4064	21.0
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413.27087	23.0
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413.45657	23.0
414.39801	27.0
415.28271	16.0
438.32477	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001NK
PEPMASS=411.361365
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 48.072; sirius atomic difference: 1C, 8H, 2N; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NK
SCANS=38
ADDUCT=[M+H]+
EXACTMASS=410.35406489
FORMULA=N/A
SPLASH=splash10-03di-1988700000-603f63f0c984c3ff5b12
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001NL
PEPMASS=411.362843
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 48.0734; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NL
SCANS=39
ADDUCT=[M+H]+
EXACTMASS=410.355543011536
FORMULA=N/A
SPLASH=splash10-08fs-2941100000-0ef4ea0edc3f3cb9cfba
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.08572	60478.1
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142.07794	2014.4
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151.07477	2020.8
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201.12773	2003.0
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255.17287	1768.3
255.2113	9591.7
257.19186	2020.2
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267.21091	11219.1
269.19556	1970.9
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287.23752	21823.7
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299.23877	10197.1
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311.27274	10298.3
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315.26923	3531.4
323.27246	7932.5
327.2684	8435.2
337.2897	3051.7
339.21957	2039.1
375.30948	2891.1
393.314	9238.8
393.35483	64284.0
411.20096	6344.6
411.3645	260650.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001NM
PEPMASS=413.376436
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 50.087; sirius atomic difference: 1C, 10H, 2N; buddy atomic difference: 6C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NM
SCANS=40
ADDUCT=[M+H]+
EXACTMASS=412.36913586
FORMULA=N/A
SPLASH=splash10-03dj-0879700000-6811cb3429ebe5e49e76
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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1978.27136	20.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB000000001NP
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
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END IONS

BEGIN IONS
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PEPMASS=415.357189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 52.0678; buddy atomic difference: 5C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NR
SCANS=45
ADDUCT=[M+H]+
EXACTMASS=414.34988868
FORMULA=N/A
SPLASH=splash10-052b-1942000000-9ad777583ea055054c37
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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COLLISION_ENERGY=25.0
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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001NT
PEPMASS=417.334256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[2 Conflicting Annotations, See Library] Candidate bile acid C23_monohydroxy (delta mass 54.0449; sirius atomic difference: 4C, 6H; buddy atomic difference: 4C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001NT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NT
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001NU
PEPMASS=417.335785
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 54.0464; sirius atomic difference: 4C, 6H; buddy atomic difference: 4C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NU
SCANS=48
ADDUCT=[M+H]+
EXACTMASS=416.3284848
FORMULA=N/A
SPLASH=splash10-00kg-0559500000-0bc7b62b50401751b6f2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PEPMASS=417.335819
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 54.0464; sirius atomic difference: 4C, 6H; buddy atomic difference: 4C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NV
SCANS=49
ADDUCT=[M+H]+
EXACTMASS=416.32851907
FORMULA=N/A
SPLASH=splash10-00kf-0569500000-31c371e2ce1a1bad8c35
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 54.0474; sirius atomic difference: 4C, 6H; buddy atomic difference: 4C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NW
SCANS=50
ADDUCT=[M+H]+
EXACTMASS=416.3295254
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001NX
PEPMASS=417.337747
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 54.0483; sirius atomic difference: 4C, 6H; buddy atomic difference: 4C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NX
SCANS=51
ADDUCT=[M+H]+
EXACTMASS=416.33044671
FORMULA=N/A
SPLASH=splash10-014l-0679600000-755274502a77e02c61cc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1854.64709	20.0
1886.17444	20.0
1895.81348	20.0
1953.37256	20.0
1959.95898	20.0
1960.63672	20.0
1996.76917	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001NY
PEPMASS=417.341897
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 54.0525); spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NY
SCANS=52
ADDUCT=[M+H]+
EXACTMASS=416.334597377421
FORMULA=N/A
SPLASH=splash10-00ls-2942100000-b63f0f8dd2d48ed716a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.03405	1704.7
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61.72517	630.7
62.06055	750.5
67.05499	14475.4
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69.06711	753.7
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70.06548	3044.2
71.04991	5406.8
71.05308	721.6
71.08581	4187.6
71.54539	987.4
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82.07337	4889.6
83.04968	7587.6
83.08607	14387.3
84.08107	1320.5
84.08913	829.5
85.06529	15013.2
85.10115	923.4
86.09645	3397.3
87.04433	1633.7
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93.07034	19783.7
94.07318	3113.5
95.04916	1370.7
95.08601	48356.2
96.08894	4539.1
97.06537	8185.0
97.10158	8339.8
98.06841	660.5
99.04415	1080.3
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102.05433	687.3
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105.07021	19458.8
106.07327	1892.6
107.04885	1815.8
107.08595	33868.0
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109.06502	1816.4
109.10154	48409.5
110.10431	4684.8
111.08084	5670.4
111.11655	3388.5
113.05952	2793.9
113.09666	6981.4
115.07566	7024.4
115.17751	831.9
117.06951	4962.0
118.08656	34841.2
119.08564	22055.1
120.08041	1247.9
120.08872	3142.3
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127.0752	1118.9
127.1121	10610.1
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130.06532	52982.8
131.06949	2869.5
131.08562	13976.8
132.08885	1053.8
133.10135	26145.0
134.10402	3783.3
135.07974	4882.9
135.11702	26575.0
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137.04507	1684.4
137.09541	2874.7
137.13182	3124.1
139.07545	1377.6
139.11113	4426.3
141.09044	4858.7
143.08531	6297.4
143.10666	8741.3
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148.12024	5554.6
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150.13599	5752.9
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157.12106	1454.6
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165.12672	4789.9
165.16441	917.2
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185.09538	1421.2
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186.13628	1178.1
187.11125	1381.1
187.14822	18152.6
188.15053	3696.1
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190.1662	3843.6
191.10599	1847.9
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195.11636	1272.9
195.13673	1724.7
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199.11003	1023.4
199.14864	18894.3
200.15022	3464.1
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202.16631	5171.8
203.10513	952.5
203.14159	3648.3
203.18004	8358.1
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207.13638	3504.4
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216.18329	5541.8
217.12216	1622.8
217.15715	5085.4
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220.17749	1186.5
221.15276	1635.5
221.18871	938.2
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223.14679	1325.2
223.16714	1167.3
224.17145	1064.4
225.16365	6902.8
226.16739	1257.4
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232.17557	1014.1
233.15195	1005.9
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236.17155	1287.1
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239.17918	7950.2
241.15742	1815.5
241.19539	9405.1
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243.17223	3363.9
243.2093	4386.4
244.17772	1155.6
244.21326	960.1
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247.16731	3490.3
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255.17157	1369.5
255.2108	25203.5
256.21442	8011.5
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363.26471	5990.9
363.30197	14470.3
364.26913	3010.2
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375.14478	1119.7
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382.27786	3993.1
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398.23334	1397.1
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417.26492	9423.7
417.33347	62897.8
417.40024	1774.7
417.41257	922.1
418.2113	15612.6
418.26331	3519.6
418.34555	15745.9
419.23578	4403.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001NZ
PEPMASS=419.316156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 56.0268; sirius atomic difference: 3C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001NZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001NZ
SCANS=53
ADDUCT=[M+H]+
EXACTMASS=418.30885602
FORMULA=N/A
SPLASH=splash10-0uyi-0967800000-fc916bca18e3d8c6045c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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82.06699	21.0
89.05812	29.0
91.05617	31.0
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98.05827	25.0
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104.0525	31.0
105.03281	41.0
105.06824	16.0
107.08508	20.0
109.10117	26.0
110.07484	34.0
117.07263	68.0
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120.08125	14.0
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123.08118	23.0
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128.0618	32.0
129.09436	95.0
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131.08331	31.0
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133.08159	16.0
133.10109	93.0
134.03001	83.0
135.11917	49.0
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137.10747	49.0
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145.10188	77.0
147.12111	56.0
148.12357	53.0
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162.13913	27.0
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0358; sirius atomic difference: 6C, 4H, -1O; buddy atomic difference: 6C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001O2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001O2
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001O3
PEPMASS=423.363343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0739; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001O3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001O3
SCANS=57
ADDUCT=[M+H]+
EXACTMASS=422.35604332
FORMULA=N/A
SPLASH=splash10-00fr-0796700000-1ef02257ba7eab126743
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001O4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001O4
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EXACTMASS=422.35549478
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001O5
PEPMASS=423.356293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0669; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 2C, 8H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001O5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001O5
SCANS=59
ADDUCT=[M+H]+
EXACTMASS=422.34899272
FORMULA=N/A
SPLASH=splash10-00di-1985800000-9967df227074e04eeb92
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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978.30573	196.0
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
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353.28455	1760.6
381.31815	1223.5
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406.35492	4783.3
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422.3533	7220.5
423.19611	3739.2
423.24017	3422.5
423.36197	114428.3
424.36508	23948.4
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0704; sirius atomic difference: 2C, 8H, 2N; buddy atomic difference: 2C, 8H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001O7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001O7
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ADDUCT=[M+H]+
EXACTMASS=422.352525
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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PEPMASS=423.360376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.071; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001O8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001O8
SCANS=62
ADDUCT=[M+H]+
EXACTMASS=422.35307639
FORMULA=N/A
SPLASH=splash10-00fr-0973500000-f9b95c49a0e81322b032
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001OA
PEPMASS=423.36055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0712; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB000000001OA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001OA
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=423.360556
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[2 Conflicting Annotations, See Library] Candidate bile acid C23_monohydroxy (delta mass 60.0712; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001OB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001OB
SCANS=65
ADDUCT=[M+H]+
EXACTMASS=422.35325592
FORMULA=N/A
SPLASH=splash10-00di-1893600000-b445315579d25eee4fd4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

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NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0716; sirius atomic difference: 2C, 8H, 2N; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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1969.47937	20.0
1971.30627	20.0
1978.78125	20.0
1989.10706	20.0
END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001OG
PEPMASS=423.361084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB000000001OG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001OG
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EXACTMASS=422.35378403
FORMULA=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
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2004.17188	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001OI
PEPMASS=423.361088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0717; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001OI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001OI
SCANS=72
ADDUCT=[M+H]+
EXACTMASS=422.35378807
FORMULA=N/A
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END IONS

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SEQ=*..*
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1994.3927	20.0
END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB000000001OL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001OL
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BEGIN IONS
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001OO
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1967.87683	20.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0718; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001OP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001OP
SCANS=79
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001OQ
PEPMASS=423.36123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0718; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001OQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001OQ
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

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COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0718; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SPECTRUMID=GNPS2LIB000000001OR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001OR
SCANS=81
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001OT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001OT
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

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1964.68237	20.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001OV
SCANS=85
ADDUCT=[M+H]+
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=CID
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001OW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001OW
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
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IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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END IONS

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COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[2 Conflicting Annotations, See Library] Candidate bile acid C23_monohydroxy (delta mass 60.0722; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001OY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001OY
SCANS=88
ADDUCT=[M+H]+
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001OZ
PEPMASS=423.361682
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0723; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001OZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001OZ
SCANS=89
ADDUCT=[M+H]+
EXACTMASS=422.3543817
FORMULA=N/A
SPLASH=splash10-00di-0892700000-b76d725076d4e1ee8798
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001P0
PEPMASS=423.361692
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0723; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001P0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001P0
SCANS=90
ADDUCT=[M+H]+
EXACTMASS=422.3543924
FORMULA=N/A
SPLASH=splash10-00di-0892600000-3911d3ff6d42d4e5266f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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

BEGIN IONS
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PEPMASS=423.361764
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0724; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001P2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001P2
SCANS=92
ADDUCT=[M+H]+
EXACTMASS=422.35446385
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0724; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001P3
SCANS=93
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SPECTRUMID=GNPS2LIB000000001P5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001P5
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BEGIN IONS
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001P8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001P8
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001P9
PEPMASS=423.361808
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001P9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001P9
SCANS=99
ADDUCT=[M+H]+
EXACTMASS=422.35450778
FORMULA=N/A
SPLASH=splash10-00fr-0984500000-1edc441ffd802388e788
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1980.17493	88.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001PA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001PA
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001PB
PEPMASS=423.361852
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0725; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001PB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001PB
SCANS=101
ADDUCT=[M+H]+
EXACTMASS=422.35455189
FORMULA=N/A
SPLASH=splash10-00fr-0984500000-1b1105d8d5f2d5e7def4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001PD
PEPMASS=423.361918
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0725; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001PD
SCANS=103
ADDUCT=[M+H]+
EXACTMASS=422.3546178
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SPLASH=splash10-00fr-1974600000-a1f6a195fb7bdd8a353a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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2001.47644	20.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0726; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001PF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001PF
SCANS=105
ADDUCT=[M+H]+
EXACTMASS=422.35467454
FORMULA=N/A
SPLASH=splash10-00di-1984500000-9ec34542fbf2928f020d
MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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INCHIAUX=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001PH
PEPMASS=423.361912
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001PH
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=423.361923
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0725; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001PI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001PI
SCANS=108
ADDUCT=[M+H]+
EXACTMASS=422.35462333
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
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IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0726; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001PM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001PM
SCANS=112
ADDUCT=[M+H]+
EXACTMASS=422.35472289
FORMULA=N/A
SPLASH=splash10-00di-0984500000-5fabd1634e4aa35af2de
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001PN
PEPMASS=423.362018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0726; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001PN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001PN
SCANS=113
ADDUCT=[M+H]+
EXACTMASS=422.35471799
FORMULA=N/A
SPLASH=splash10-00di-0894600000-68b5b98342c779a4fcab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=423.362003
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0726; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001PO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001PO
SCANS=114
ADDUCT=[M+H]+
EXACTMASS=422.35470344
FORMULA=N/A
SPLASH=splash10-00di-1792600000-7c64c945b7f6b36e7f73
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1951.29199	20.0
2003.87463	20.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001PP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001PP
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2003.85583	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001PQ
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0728; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001PQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001PQ
SCANS=116
ADDUCT=[M+H]+
EXACTMASS=422.35485359
FORMULA=N/A
SPLASH=splash10-00di-0893700000-5be2e7bbb3f4136cdb4a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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DATACOLLECTOR=helenamrusso
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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SPECTRUMID=GNPS2LIB000000001PS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001PS
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BEGIN IONS
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001PW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001PW
SCANS=122
ADDUCT=[M+H]+
EXACTMASS=422.35499729
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001PY
PEPMASS=423.362204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0728; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001PY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001PY
SCANS=124
ADDUCT=[M+H]+
EXACTMASS=422.35490423
FORMULA=N/A
SPLASH=splash10-00di-1983800000-04ec679de16b84bf6c6e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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82.45931	192.0
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491.84283	60.0
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514.56256	76.0
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536.37628	20.0
539.42395	112.0
587.53308	168.0
598.20154	80.0
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613.92108	20.0
628.04468	20.0
644.60321	128.0
691.02289	20.0
692.00568	20.0
708.79401	20.0
720.15491	20.0
758.20795	20.0
760.13062	20.0
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817.20111	20.0
829.29926	20.0
925.47076	20.0
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978.14417	20.0
991.74536	52.0
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1032.07739	20.0
1041.46143	20.0
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1872.24878	20.0
1878.88672	20.0
1894.50757	20.0
1906.28528	20.0
1918.05579	20.0
1953.36523	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001PZ
PEPMASS=423.362287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0729; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001PZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001PZ
SCANS=125
ADDUCT=[M+H]+
EXACTMASS=422.35498699
FORMULA=N/A
SPLASH=splash10-00di-1894600000-bb9fd1c320dfeb658769
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.68978	20.0
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89.3288	20.0
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92.16762	48.0
93.07075	256.0
94.07262	192.0
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99.05587	20.0
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99.51347	20.0
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103.05472	256.0
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107.08632	1072.0
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111.1222	400.0
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113.0902	176.0
113.37368	140.0
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121.10197	1900.0
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123.11887	980.0
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131.60353	20.0
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187.14807	688.0
189.08095	20.0
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191.14845	132.0
191.18108	1492.0
191.45575	64.0
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192.18227	344.0
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194.41322	84.0
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197.13368	232.0
198.99989	224.0
199.14946	680.0
200.02486	236.0
200.15509	244.0
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203.14062	692.0
203.18001	1624.0
204.14534	172.0
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204.24193	20.0
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205.1969	1788.0
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206.19794	312.0
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207.14165	64.0
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217.15587	476.0
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217.63782	188.0
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219.17564	1740.0
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220.1803	900.0
220.873	76.0
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221.1936	172.0
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230.16951	240.0
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230.78217	20.0
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231.21208	664.0
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238.17683	224.0
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240.18275	168.0
241.19524	620.0
242.19724	136.0
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BEGIN IONS
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BEGIN IONS
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PI=Pieter Dorrestein
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DATACOLLECTOR=helenamrusso
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Q3
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MS2_EXPLAINED_INTENSITY=N/A
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1979.56458	40.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0732; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Q6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Q6
SCANS=132
ADDUCT=[M+H]+
EXACTMASS=422.35529259
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Q7
PEPMASS=423.362528
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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BEGIN IONS
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Q9
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001QA
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QA
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427.31009	34.0
END IONS

BEGIN IONS
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CHARGE=1
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SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0735; sirius atomic difference: 2C, 8H, 2N; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001QB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QB
SCANS=137
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EXACTMASS=422.35558678
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SPLASH=splash10-00fr-0695700000-efd02f5e37bd7eccff40
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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456.03262	68.0
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1222.78784	20.0
END IONS

BEGIN IONS
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PEPMASS=423.362852
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001QC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QC
SCANS=138
ADDUCT=[M+H]+
EXACTMASS=422.35555241
FORMULA=N/A
SPLASH=splash10-00di-0973500000-d75c820eb1b80136b38a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001QD
PEPMASS=423.363399
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.074; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001QD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QD
SCANS=139
ADDUCT=[M+H]+
EXACTMASS=422.35609867453
FORMULA=N/A
SPLASH=splash10-0fk9-0960200000-d5a458e138f9dac6105c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0738; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001QE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QE
SCANS=140
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001QF
PEPMASS=423.363178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0738; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001QF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QF
SCANS=141
ADDUCT=[M+H]+
EXACTMASS=422.3558782
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.0741; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QG
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EXACTMASS=422.35624684
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=25.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 60.077; sirius atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001QH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QH
SCANS=143
ADDUCT=[M+H]+
EXACTMASS=422.359094
FORMULA=N/A
SPLASH=splash10-0uk9-0960100000-70532965a9c35101bbdc
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001QI
PEPMASS=424.363471
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 61.0741; sirius atomic difference: 6C, 7H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001QI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QI
SCANS=144
ADDUCT=[M+H]+
EXACTMASS=423.35617094
FORMULA=N/A
SPLASH=splash10-0adi-0574900000-24d8c8f435d14f2ffc5d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
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END IONS

BEGIN IONS
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PEPMASS=425.375462
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0861; sirius atomic difference: 2C, 10H, 2N; buddy atomic difference: 2C, 10H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001QL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QL
SCANS=147
ADDUCT=[M+H]+
EXACTMASS=424.36816163
FORMULA=N/A
SPLASH=splash10-004i-1885900000-4ea9102ec1931baedca4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=425.376328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0869; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001QQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QQ
SCANS=152
ADDUCT=[M+H]+
EXACTMASS=424.36902757
FORMULA=N/A
SPLASH=splash10-004i-1796800000-8f196ff4491a755ff52a
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=425.37649
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0871; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001QR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QR
SCANS=153
ADDUCT=[M+H]+
EXACTMASS=424.36918951
FORMULA=N/A
SPLASH=splash10-004i-1963500000-81011e5eaae19f3b2420
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1940.15637	20.0
END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001QS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QS
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ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=425.376735
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0873; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001QT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QT
SCANS=155
ADDUCT=[M+H]+
EXACTMASS=424.36943501
FORMULA=N/A
SPLASH=splash10-004i-0895700000-ed877a1f1a1e20ee4705
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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BEGIN IONS
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IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0874; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001QV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QV
SCANS=157
ADDUCT=[M+H]+
EXACTMASS=424.36950263
FORMULA=N/A
SPLASH=splash10-004i-1872900000-439550e8d6611f8d592d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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310.25748	25.0
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313.24255	21.0
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321.24268	26.0
325.30267	34.0
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351.3143	23.0
352.18515	18.0
366.32855	17.0
367.33304	45.0
367.44608	21.0
374.31204	25.0
379.15219	23.0
379.30817	25.0
404.0603	27.0
407.37839	23.0
408.37286	20.0
409.3371	17.0
410.39716	17.0
423.19437	16.0
423.23038	24.0
423.34235	76.0
423.39935	25.0
424.3208	21.0
424.35715	74.0
425.28748	59.0
425.37903	540.0
425.45172	38.0
425.72455	27.0
426.06287	34.0
426.30374	17.0
426.3837	199.0
427.25955	24.0
427.31812	35.0
427.36594	115.0
428.31247	41.0
428.37164	61.0
429.37778	96.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001QW
PEPMASS=425.377048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0876; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001QW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QW
SCANS=158
ADDUCT=[M+H]+
EXACTMASS=424.36974806
FORMULA=N/A
SPLASH=splash10-004i-1894700000-3100b65b653d17c40414
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001QX
PEPMASS=425.377105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0877; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001QX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QX
SCANS=159
ADDUCT=[M+H]+
EXACTMASS=424.36980455
FORMULA=N/A
SPLASH=splash10-004i-1693600000-69fe4f829128c18be2c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001QY
PEPMASS=425.377174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0878; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001QY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001QY
SCANS=160
ADDUCT=[M+H]+
EXACTMASS=424.36987419
FORMULA=N/A
SPLASH=splash10-056r-0894700000-bcfb5956d38f00e6879b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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BEGIN IONS
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FRAGMENTATION_METHOD=CID
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FILENAME=C23_library_final.mzXML
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2001.18152	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001R1
PEPMASS=425.377409
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.088; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001R1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001R1
SCANS=163
ADDUCT=[M+H]+
EXACTMASS=424.37010925
FORMULA=N/A
SPLASH=splash10-004i-0984700000-45f316ee44e103631883
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1950.99365	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001R2
PEPMASS=425.377566
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0882; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001R2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001R2
SCANS=164
ADDUCT=[M+H]+
EXACTMASS=424.37026606
FORMULA=N/A
SPLASH=splash10-056r-1893600000-5bad2d515784ccffd72b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1980.39099	20.0
1990.87988	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001R3
PEPMASS=425.377537
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0881; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001R3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001R3
SCANS=165
ADDUCT=[M+H]+
EXACTMASS=424.3702365
FORMULA=N/A
SPLASH=splash10-004i-0984700000-a801ac668985cbc80569
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001R4
PEPMASS=425.37754
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0881; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001R4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001R4
SCANS=166
ADDUCT=[M+H]+
EXACTMASS=424.3702403
FORMULA=N/A
SPLASH=splash10-00b9-1894700000-6b4ab077a06326ac57da
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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BEGIN IONS
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COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
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END IONS

BEGIN IONS
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PEPMASS=425.377715
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0883; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001R7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001R7
SCANS=169
ADDUCT=[M+H]+
EXACTMASS=424.37041539
FORMULA=N/A
SPLASH=splash10-004i-0895800000-e94f37daae45df2bd7fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001R8
PEPMASS=425.377925
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0885; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001R8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001R8
SCANS=170
ADDUCT=[M+H]+
EXACTMASS=424.37062495
FORMULA=N/A
SPLASH=splash10-004i-0983600000-b29fa338f7ed95270ca5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001R9
PEPMASS=425.377919
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0885; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001R9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001R9
SCANS=171
ADDUCT=[M+H]+
EXACTMASS=424.37061873
FORMULA=N/A
SPLASH=splash10-05di-1792700000-5d3c14b5a2f7fd32dc70
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PEPMASS=425.378057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0887; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001RA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001RA
SCANS=172
ADDUCT=[M+H]+
EXACTMASS=424.37075734
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001RC
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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PEPMASS=425.378665
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0893; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001RG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001RG
SCANS=178
ADDUCT=[M+H]+
EXACTMASS=424.37136489
FORMULA=N/A
SPLASH=splash10-004i-0894800000-48623fd6dfda6a0f5009
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0904; sirius atomic difference: 2C, 10H, 2N; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001RH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001RH
SCANS=179
ADDUCT=[M+H]+
EXACTMASS=424.37252868
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 62.0923; sirius atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001RI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001RI
SCANS=180
ADDUCT=[M+H]+
EXACTMASS=424.37444438
FORMULA=N/A
SPLASH=splash10-004i-1792700000-53ee2505f49581631343
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001RJ
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001RJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001RJ
SCANS=181
ADDUCT=[M+H]+
EXACTMASS=426.34741131
FORMULA=N/A
SPLASH=splash10-056r-0972400000-28091f46858180c55666
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001RK
PEPMASS=427.354837
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 64.0654; sirius atomic difference: 1C, 8H, 2N, 1O; buddy atomic difference: 1C, 8H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001RK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001RK
SCANS=182
ADDUCT=[M+H]+
EXACTMASS=426.34753718
FORMULA=N/A
SPLASH=splash10-004i-0784900000-bc2483af55f676cd66aa
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
TITLE=GNPS2LIB000000001RM
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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PI=Pieter Dorrestein
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001RM
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 64.0667; sirius atomic difference: 1C, 8H, 2N, 1O; buddy atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001RN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001RN
SCANS=185
ADDUCT=[M+H]+
EXACTMASS=426.34878933
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001RO
PEPMASS=427.356121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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BEGIN IONS
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001RQ
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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PEPMASS=427.356541
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 64.0671; sirius atomic difference: 1C, 8H, 2N, 1O; buddy atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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1934.28247	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001RT
PEPMASS=427.356811
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 64.0674; sirius atomic difference: 6C, 8H, -1O; buddy atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001RT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001RT
SCANS=191
ADDUCT=[M+H]+
EXACTMASS=426.34951139
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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431.27548	21.0
489.6496	11.0
561.32745	19.0
844.12372	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001RU
PEPMASS=427.356965
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 64.0676; sirius atomic difference: 6C, 8H, -1O; buddy atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001RU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001RU
SCANS=192
ADDUCT=[M+H]+
EXACTMASS=426.34966519
FORMULA=N/A
SPLASH=splash10-004i-0952700000-8f040e567e18dc924920
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001RV
PEPMASS=427.357411
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001RV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001RV
SCANS=193
ADDUCT=[M+H]+
EXACTMASS=426.35011104
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SPLASH=splash10-0ar0-0961400000-e894c6b7fd34f60a49bb
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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431.25943	34.0
431.31427	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001RW
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FILENAME=C23_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001RW
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ADDUCT=[M+H]+
EXACTMASS=426.35040184
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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829.2403	18.0
END IONS

BEGIN IONS
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PEPMASS=427.357747
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001RX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001RX
SCANS=195
ADDUCT=[M+H]+
EXACTMASS=426.35044732
FORMULA=N/A
SPLASH=splash10-0as0-0962100000-45e83fd93a39c8b2a5c8
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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430.69092	136.0
431.25693	184.0
1388.63904	188.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001RY
PEPMASS=429.369851
CHARGE=1
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COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 66.0805; sirius atomic difference: 1C, 10H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001RY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001RY
SCANS=196
ADDUCT=[M+H]+
EXACTMASS=428.36255119
FORMULA=N/A
SPLASH=splash10-004i-0797800000-92b5a7bba6c4e82f701d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
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SCANS=197
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001S1
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FILENAME=C23_library_final.mzXML
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 66.0816; sirius atomic difference: 1C, 10H, 2N, 1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001S2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001S2
SCANS=200
ADDUCT=[M+H]+
EXACTMASS=428.36365951
FORMULA=N/A
SPLASH=splash10-01u0-0433900000-e5cf91b05ba1df8dc397
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001S3
PEPMASS=429.370953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 66.0816; sirius atomic difference: 1C, 10H, 2N, 1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001S3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001S3
SCANS=201
ADDUCT=[M+H]+
EXACTMASS=428.36365346
FORMULA=N/A
SPLASH=splash10-004i-0676900000-1f81de097c20579f5171
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001S4
PEPMASS=429.37101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 66.0816; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001S4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001S4
SCANS=202
ADDUCT=[M+H]+
EXACTMASS=428.36370997
FORMULA=N/A
SPLASH=splash10-0059-0554900000-6ff177b27e2d582af9de
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 66.0818; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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SPECTRUMID=GNPS2LIB000000001S5
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SCANS=203
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 66.0824; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001S6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001S6
SCANS=204
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

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END IONS

BEGIN IONS
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COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 66.0827; sirius atomic difference: 1C, 10H, 2N, 1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
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BEGIN IONS
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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001S9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001S9
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001SA
PEPMASS=429.372489
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 66.0831; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001SA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SA
SCANS=208
ADDUCT=[M+H]+
EXACTMASS=428.36518868
FORMULA=N/A
SPLASH=splash10-0059-0766900000-7680db16cccc089e8cac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=429.372513
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 66.0831; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001SB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SB
SCANS=209
ADDUCT=[M+H]+
EXACTMASS=428.3652125
FORMULA=N/A
SPLASH=splash10-01t9-0796800000-8917138cce0e7aa84136
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001SC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SC
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END IONS

BEGIN IONS
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PEPMASS=429.372956
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 66.0836; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SD
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=429.373011
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 66.0836; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001SE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SE
SCANS=212
ADDUCT=[M+H]+
EXACTMASS=428.36571055
FORMULA=N/A
SPLASH=splash10-004i-0797800000-a17ac9a18df1daad0038
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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COLLISION_ENERGY=30.0
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PI=Pieter Dorrestein
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SG
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EXACTMASS=430.34274822
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END IONS

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CHARGE=1
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COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 68.0619; sirius atomic difference: 5C, 8H; buddy atomic difference: 5C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SH
SCANS=215
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 68.064; sirius atomic difference: 8H, 2N, 2O; buddy atomic difference: 5C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001SI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SI
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001SJ
PEPMASS=433.329603
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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NAME=Candidate bile acid C23_monohydroxy (delta mass 70.0402; sirius atomic difference: 4C, 6H, 1O; buddy atomic difference: 4C, 6H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
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BEGIN IONS
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COLLISION_ENERGY=31.0
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NAME=Candidate bile acid C23_monohydroxy (delta mass 70.0775; sirius atomic difference: 5C, 10H; buddy atomic difference: 5C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001SK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SK
SCANS=218
ADDUCT=[M+H]+
EXACTMASS=432.35955452
FORMULA=N/A
SPLASH=splash10-015a-1797700000-c4f3b8e59a1e6e961bd8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2005.38696	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001SL
PEPMASS=434.294322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 71.0049; sirius atomic difference: -4C, 1H, 5N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001SL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SL
SCANS=219
ADDUCT=[M+H]+
EXACTMASS=433.28702152
FORMULA=N/A
SPLASH=splash10-05ea-0936700000-dd4c4ec6fd16c3dc9259
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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438.32474	18.0
493.33786	16.0
554.20911	19.0
563.3764	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001SM
PEPMASS=437.340228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 74.0508; sirius atomic difference: 2C, 6H, 2N, 1O; buddy atomic difference: 7C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001SM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SM
SCANS=220
ADDUCT=[M+H]+
EXACTMASS=436.33292768
FORMULA=N/A
SPLASH=splash10-01p9-0797700000-1e0c018fa0cc335cdceb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PI=Pieter Dorrestein
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001SO
PEPMASS=439.351898
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 76.0625; sirius atomic difference: 7C, 8H, -1O; buddy atomic difference: 2C, 8H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001SO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SO
SCANS=222
ADDUCT=[M+H]+
EXACTMASS=438.34459819
FORMULA=N/A
SPLASH=splash10-00du-0943600000-3f58643e250b6e415259
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001SP
PEPMASS=439.354677
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 76.0653; buddy atomic difference: 2C, 8H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001SP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SP
SCANS=223
ADDUCT=[M+H]+
EXACTMASS=438.34737728
FORMULA=N/A
SPLASH=splash10-0079-0794500000-071f6ee2b63285b43f0e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=439.354718
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[2 Conflicting Annotations, See Library] Candidate bile acid C23_monohydroxy (delta mass 76.0653; sirius atomic difference: 2C, 8H, 2N, 1O; buddy atomic difference: 2C, 8H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001SQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SQ
SCANS=224
ADDUCT=[M+H]+
EXACTMASS=438.34741824
FORMULA=N/A
SPLASH=splash10-000f-0695800000-1fb7000a67f0fc3adb5a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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BEGIN IONS
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END IONS

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CHARGE=1
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 76.0671; sirius atomic difference: 7C, 8H, -1O; buddy atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001ST
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ST
SCANS=227
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=31.0
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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SU
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END IONS

BEGIN IONS
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PEPMASS=439.357071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 76.0677; sirius atomic difference: 7C, 8H, -1O; buddy atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001SV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SV
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EXACTMASS=438.34977121
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001SW
PEPMASS=441.208955
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 77.9196; sirius atomic difference: -5C, -10H, 6N, 4O; buddy atomic difference: -5C, -10H, 6N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001SW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SW
SCANS=230
ADDUCT=[M+H]+
EXACTMASS=440.20165481
FORMULA=N/A
SPLASH=splash10-0006-0474900000-b883c21c0a9a02feb999
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0457; sirius atomic difference: 6C, 6H; buddy atomic difference: 6C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001SX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SX
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EXACTMASS=440.32784021
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001SY
PEPMASS=441.335834
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0464; buddy atomic difference: 6C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001SY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SY
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1994.4585	20.0
2003.45349	20.0
END IONS

BEGIN IONS
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PEPMASS=441.33654
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0471; sirius atomic difference: 6C, 6H; buddy atomic difference: 6C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001SZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001SZ
SCANS=233
ADDUCT=[M+H]+
EXACTMASS=440.3292396
FORMULA=N/A
SPLASH=splash10-0006-0454900000-76f8d8daf3761371bf62
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=441.337163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0478; sirius atomic difference: 6C, 6H; buddy atomic difference: 6C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001T0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001T0
SCANS=234
ADDUCT=[M+H]+
EXACTMASS=440.32986346
FORMULA=N/A
SPLASH=splash10-006x-0574900000-1a71b8289ac36f5a345d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0483; sirius atomic difference: 6C, 6H; buddy atomic difference: 6C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001T1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001T1
SCANS=235
ADDUCT=[M+H]+
EXACTMASS=440.33041362
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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1741.86243	20.0
1889.56641	20.0
1974.40771	20.0
1996.00244	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001T2
PEPMASS=441.338145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0487; sirius atomic difference: 6C, 6H; buddy atomic difference: 6C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001T2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001T2
SCANS=236
ADDUCT=[M+H]+
EXACTMASS=440.33084452
FORMULA=N/A
SPLASH=splash10-006x-0564900000-30e14e21bfb9ab608ea6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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SEQ=*..*
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PI=Pieter Dorrestein
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INCHI=N/A
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SPECTRUMID=GNPS2LIB000000001T5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001T5
SCANS=239
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
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PI=Pieter Dorrestein
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INCHI=N/A
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END IONS

BEGIN IONS
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FILENAME=C23_library_final.mzXML
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001T7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001T7
SCANS=241
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FORMULA=N/A
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END IONS

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COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0804; sirius atomic difference: 2C, 10H, 2N, 1O; buddy atomic difference: 2C, 10H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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SPECTRUMID=GNPS2LIB000000001T8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001T8
SCANS=242
ADDUCT=[M+H]+
EXACTMASS=440.3624927
FORMULA=N/A
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BEGIN IONS
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BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=32.0
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.081; sirius atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TB
SCANS=245
ADDUCT=[M+H]+
EXACTMASS=440.36314948
FORMULA=N/A
SPLASH=splash10-052f-0895800000-ab4436825cd14d07855e
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
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PEPMASS=441.370618
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0812; sirius atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TC
SCANS=246
ADDUCT=[M+H]+
EXACTMASS=440.36331831
FORMULA=N/A
SPLASH=splash10-006x-0665900000-aa4b47f4950e4855fa4c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0812; sirius atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TD
SCANS=247
ADDUCT=[M+H]+
EXACTMASS=440.3633243
FORMULA=N/A
SPLASH=splash10-00dl-0894800000-cc45f9a08729a7dbb101
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
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PEPMASS=441.370721
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0813; sirius atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TF
SCANS=249
ADDUCT=[M+H]+
EXACTMASS=440.36342109
FORMULA=N/A
SPLASH=splash10-0006-0886900000-1767cbf62980a69cb043
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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BEGIN IONS
TITLE=GNPS2LIB000000001TH
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001TI
PEPMASS=441.371158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0818; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TI
SCANS=252
ADDUCT=[M+H]+
EXACTMASS=440.36385765
FORMULA=N/A
SPLASH=splash10-0006-0664900000-a793b760970569ae3c59
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001TJ
PEPMASS=441.371257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0819; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TJ
SCANS=253
ADDUCT=[M+H]+
EXACTMASS=440.36395668
FORMULA=N/A
SPLASH=splash10-0006-1895800000-868f526b53c710791887
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0819; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TK
SCANS=254
ADDUCT=[M+H]+
EXACTMASS=440.3640047
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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PEPMASS=441.371497
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[2 Conflicting Annotations, See Library] Candidate bile acid C23_monohydroxy (delta mass 78.0821; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TL
SCANS=255
ADDUCT=[M+H]+
EXACTMASS=440.36419659
FORMULA=N/A
SPLASH=splash10-0006-0684900000-00a729f0690d2c9b9c6b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0836; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SPECTRUMID=GNPS2LIB000000001TM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TM
SCANS=256
ADDUCT=[M+H]+
EXACTMASS=440.36566234
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001TN
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0821; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TN
SCANS=257
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-0006-0674900000-2b824af3cc161ed64e67
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001TO
PEPMASS=441.371543
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0821; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TO
SCANS=258
ADDUCT=[M+H]+
EXACTMASS=440.36424316
FORMULA=N/A
SPLASH=splash10-0006-0564900000-15956e6d05c0b615f2c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0823; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TP
SCANS=259
ADDUCT=[M+H]+
EXACTMASS=440.36435151
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001TQ
PEPMASS=441.372979
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0836; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TQ
SCANS=260
ADDUCT=[M+H]+
EXACTMASS=440.36567868
FORMULA=N/A
SPLASH=splash10-006x-0663900000-6d590542d1f8772bbd48
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001TR
PEPMASS=441.371652
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0823; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TR
SCANS=261
ADDUCT=[M+H]+
EXACTMASS=440.36435209
FORMULA=N/A
SPLASH=splash10-0006-0684900000-bd8c8f83f6fd7a66b49d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001TS
PEPMASS=441.37164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0822; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TS
SCANS=262
ADDUCT=[M+H]+
EXACTMASS=440.36433962
FORMULA=N/A
SPLASH=splash10-0006-0894700000-caf55a17283cbfeb7a07
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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IONIZATION=ESI
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0823; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TT
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ADDUCT=[M+H]+
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END IONS

BEGIN IONS
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PEPMASS=441.371754
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0824; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TU
SCANS=264
ADDUCT=[M+H]+
EXACTMASS=440.36445427
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001TV
PEPMASS=441.371711
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0823; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TV
SCANS=265
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EXACTMASS=440.36441116
FORMULA=N/A
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END IONS

BEGIN IONS
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SEQ=*..*
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NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0825; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TW
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END IONS

BEGIN IONS
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PEPMASS=441.372169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0828; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001TZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001TZ
SCANS=269
ADDUCT=[M+H]+
EXACTMASS=440.36486935
FORMULA=N/A
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IONIZATION=ESI
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1990.21472	20.0
1997.02283	20.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0833; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001U0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001U0
SCANS=270
ADDUCT=[M+H]+
EXACTMASS=440.36537198
FORMULA=N/A
SPLASH=splash10-006x-0794700000-ce7f7d3836cba50edaec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001U1
PEPMASS=441.372782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0834; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001U1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001U1
SCANS=271
ADDUCT=[M+H]+
EXACTMASS=440.36548205
FORMULA=N/A
SPLASH=splash10-006x-0971700000-81cd33acb1579ec46991
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001U2
PEPMASS=441.372851
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 78.0835; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001U2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001U2
SCANS=272
ADDUCT=[M+H]+
EXACTMASS=440.36555112
FORMULA=N/A
SPLASH=splash10-0006-0563900000-b0c1e1d5d8cd5241d111
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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NAME=Candidate bile acid C23_monohydroxy (delta mass 79.0523; buddy atomic difference: 4C, 5H, 3N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001U5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001U5
SCANS=275
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001U6
PEPMASS=443.350309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 80.0609; sirius atomic difference: 1C, 8H, 2N, 2O; buddy atomic difference: 6C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001U6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001U6
SCANS=276
ADDUCT=[M+H]+
EXACTMASS=442.34300904
FORMULA=N/A
SPLASH=splash10-002g-0796800000-cdb6cce52f0cba5cf620
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=443.352648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 80.0632; sirius atomic difference: 6C, 8H; buddy atomic difference: 6C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001U7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001U7
SCANS=277
ADDUCT=[M+H]+
EXACTMASS=442.34534777
FORMULA=N/A
SPLASH=splash10-0006-0774900000-1fbb6a550c5278fa6bf7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[2 Conflicting Annotations, See Library] Candidate bile acid C23_monohydroxy (delta mass 82.075; sirius atomic difference: 6C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001U8
SCANS=278
ADDUCT=[M+H]+
EXACTMASS=444.357091
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
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BEGIN IONS
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END IONS

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FILENAME=C23_library_final.mzXML
SEQ=*..*
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NAME=Candidate bile acid C23_monohydroxy (delta mass 82.0753; sirius atomic difference: 6C, 10H) [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
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SMILES=N/A
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1997.22498	20.0
END IONS

BEGIN IONS
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PEPMASS=445.365662
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 82.0763; sirius atomic difference: 6C, 10H; buddy atomic difference: 6C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001UF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001UF
SCANS=285
ADDUCT=[M+H]+
EXACTMASS=444.35836204
FORMULA=N/A
SPLASH=splash10-004j-0553900000-ccc7f5ad8d638dabe349
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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PEPMASS=445.365618
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 82.0762; sirius atomic difference: 6C, 10H; buddy atomic difference: 6C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001UG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001UG
SCANS=286
ADDUCT=[M+H]+
EXACTMASS=444.35831823
FORMULA=N/A
SPLASH=splash10-002b-0575900000-6623b2fa3ab913963bd8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 82.0776; sirius atomic difference: 6C, 10H; buddy atomic difference: 6C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001UJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001UJ
SCANS=289
ADDUCT=[M+H]+
EXACTMASS=444.359698
FORMULA=N/A
SPLASH=splash10-056r-1775900000-6a9fbc71d84f347ec066
MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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FILENAME=C23_library_final.mzXML
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001UL
PEPMASS=447.381175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
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END IONS

BEGIN IONS
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PEPMASS=447.381339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 84.0919; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001UM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001UM
SCANS=292
ADDUCT=[M+H]+
EXACTMASS=446.37403865
FORMULA=N/A
SPLASH=splash10-004i-0464900000-2924deeed2fa21e21867
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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END IONS

BEGIN IONS
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PEPMASS=447.381609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 84.0922; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001UN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001UN
SCANS=293
ADDUCT=[M+H]+
EXACTMASS=446.3743087
FORMULA=N/A
SPLASH=splash10-004i-0464900000-f3fea56063403e320bf3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001UO
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 92.0614; sirius atomic difference: 2C, 8H, 2N, 2O; buddy atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001UP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001UP
SCANS=295
ADDUCT=[M+H]+
EXACTMASS=454.34346446
FORMULA=N/A
SPLASH=splash10-0a4i-0464900000-6b21cad1922d49e3c9a7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1974.36475	20.0
1981.41199	20.0
1988.03735	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001UQ
PEPMASS=455.350916
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 92.0615; sirius atomic difference: 7C, 8H; buddy atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001UQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001UQ
SCANS=296
ADDUCT=[M+H]+
EXACTMASS=454.34361618
FORMULA=N/A
SPLASH=splash10-0a6s-0787900000-485f427dbbfa12112ca3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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BEGIN IONS
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END IONS

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PI=Pieter Dorrestein
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001UT
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ADDUCT=[M+H]+
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1979.33728	20.0
2002.94348	20.0
END IONS

BEGIN IONS
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PEPMASS=457.331347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 94.0419; sirius atomic difference: 6C, 6H, 1O; buddy atomic difference: 6C, 6H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001UU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001UU
SCANS=300
ADDUCT=[M+H]+
EXACTMASS=456.324046781885
FORMULA=N/A
SPLASH=splash10-0002-2920100000-e6618f13f8e0c6bf3bba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.81366	719.4
50.814	1958.4
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55.01875	3126.6
55.01913	2326.3
55.01952	1119.1
55.05286	1505.0
55.05325	2005.0
55.05364	5039.2
55.05403	16351.8
55.05441	38871.4
55.0548	63339.9
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55.05558	51457.9
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57.01503	1196.1
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57.03422	3878.1
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57.03504	2006.4
57.03545	659.9
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65.44818	1328.9
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81.06734	3429.7
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85.06405	3498.5
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97.06479	16293.0
97.0657	17456.3
97.0666	11798.2
97.0675	6178.2
97.06841	1644.5
97.09835	845.0
97.09926	2174.2
97.10017	6783.8
97.10107	11774.6
97.10198	13980.0
97.10289	9702.7
97.10379	4862.8
97.1047	1510.2
98.98267	1584.4
98.9836	3014.7
98.98454	3723.2
98.98547	3131.3
98.9864	1689.8
99.07893	1557.8
99.07986	2810.6
99.0808	3311.7
99.08173	2646.6
99.08267	1326.2
101.87125	1792.7
101.87223	2639.1
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101.87418	2477.6
101.87516	1476.1
104.10512	1707.6
104.10612	2459.7
104.10713	2552.4
104.10814	1930.2
104.10915	969.4
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105.0666	5443.0
105.06762	22182.6
105.06864	50651.7
105.06966	81559.7
105.07068	88583.1
105.0717	60057.3
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105.07375	9245.0
105.07477	2604.2
105.07579	1500.8
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107.08158	4372.2
107.08263	17271.1
107.08369	56677.4
107.08474	103338.1
107.08578	144563.7
107.08684	123556.4
107.08789	74735.8
107.08894	29972.2
107.08999	7682.4
107.09104	1594.2
108.0869	1169.2
108.08796	2270.1
108.08903	2855.1
108.0901	2434.6
108.09116	1301.5
109.06212	1337.3
109.0632	3333.5
109.06428	7117.8
109.06536	9815.4
109.06644	7710.0
109.06752	3644.2
109.0686	1478.8
109.0966	1807.6
109.09767	8291.2
109.09875	33444.1
109.09983	74234.5
109.10091	118262.0
109.102	124986.4
109.10307	83441.9
109.10416	42696.9
109.10524	12804.1
109.10632	3876.0
109.1074	1976.4
109.10848	699.6
111.077	1354.2
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111.07922	8240.2
111.08033	12781.4
111.08144	12673.7
111.08255	8063.7
111.08366	3053.7
111.08477	1070.7
117.06615	704.2
117.06735	2277.9
117.06855	4694.4
117.06976	9441.6
117.07095	9350.2
117.07216	4697.3
117.07336	2326.6
117.07456	802.2
119.07957	1276.5
119.08081	4896.6
119.08205	22351.8
119.08327	72777.7
119.08451	127716.6
119.08574	170525.1
119.08698	137173.3
119.0882	81323.7
119.08944	29667.5
119.09067	8239.0
119.0919	2311.1
119.09313	1284.9
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121.06219	3218.2
121.06345	7448.3
121.06471	10619.4
121.06598	8899.4
121.06725	5038.2
121.0685	2024.6
121.06977	788.7
121.09498	1573.8
121.09624	3449.6
121.09751	14459.5
121.09877	49388.6
121.10004	90524.8
121.1013	126475.1
121.10256	107307.0
121.10383	64734.6
121.10509	25583.9
121.10635	7208.0
121.10762	2647.0
121.10889	2032.8
121.11021	5377.9
121.11147	610.5
123.07649	1446.5
123.07779	3952.1
123.07909	8323.2
123.08038	12760.1
123.08167	11987.9
123.08297	7373.4
123.08427	3121.5
123.08556	1077.8
123.11133	199.2
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123.11392	10491.2
123.11521	21959.4
123.11651	33855.2
123.11781	32845.3
123.1191	20837.6
123.1204	9598.8
123.12169	2574.9
123.12299	636.7
125.09372	1321.5
125.09505	3199.9
125.09637	4596.7
125.0977	4322.0
125.09902	2627.4
125.10035	897.7
128.05908	796.5
128.06046	2311.8
128.06183	3861.5
128.0632	4302.3
128.06458	3348.7
128.06595	1787.5
129.06543	721.2
129.06682	2134.5
129.06822	3924.0
129.06961	4806.6
129.071	4069.9
129.07239	2300.7
129.07378	726.9
131.07986	1710.0
131.08128	8968.5
131.08272	30607.4
131.08414	55555.0
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131.08699	63510.5
131.08841	37958.5
131.08983	14315.6
131.09125	3714.1
131.09268	1158.0
133.08363	1468.4
133.0851	3087.4
133.08655	3696.5
133.08801	2616.3
133.08946	1124.8
133.09373	1016.3
133.0952	2266.5
133.09665	11919.6
133.09811	43504.6
133.09956	82439.1
133.10103	118878.1
133.10248	104580.4
133.10393	64021.8
133.10539	26793.7
133.10684	7863.7
133.10831	3222.7
133.10976	2522.6
133.11131	5184.9
133.11276	478.7
135.07559	1603.8
135.07709	4946.9
135.07858	10391.4
135.08006	16058.7
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135.08304	10159.5
135.08453	4752.3
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135.10985	1005.8
135.11133	3194.6
135.11282	13152.4
135.1143	37254.0
135.1158	63115.5
135.11729	77672.4
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135.12027	32022.6
135.12175	9576.4
135.12325	2187.7
135.12474	743.7
137.09131	1116.7
137.09283	4300.7
137.09435	9065.5
137.09587	14125.7
137.0974	14226.8
137.09892	9032.1
137.10043	4133.3
137.10196	1495.5
137.12936	1589.2
137.13089	2903.0
137.13242	3566.3
137.13394	3100.3
137.13547	1860.0
139.10735	888.0
139.1089	2195.8
139.11046	3396.9
139.11201	3585.2
139.11356	2541.6
139.11511	1053.1
142.07283	1235.2
142.07443	3156.6
142.07603	5415.3
142.07765	6645.5
142.07925	5998.4
142.08086	3948.0
142.08246	1819.2
143.08031	2442.9
143.08192	9282.8
143.08356	17948.3
143.08517	26520.9
143.08679	25132.9
143.08842	16040.6
143.09004	7413.3
143.09166	1899.5
145.09416	1933.5
145.09583	8413.4
145.09749	32487.0
145.09914	64376.6
145.1008	95973.2
145.10246	88933.9
145.10411	55642.2
145.10577	24856.8
145.10742	7695.3
145.10909	3342.3
145.11075	2538.6
145.11255	3616.9
147.07509	1016.5
147.07678	2875.0
147.07848	5284.8
147.08015	9666.7
147.08185	7903.5
147.08354	3960.6
147.08524	1769.9
147.1087	428.8
147.1104	3654.1
147.11209	18437.5
147.11378	51903.2
147.11548	87705.3
147.11716	106349.6
147.11885	77940.2
147.12054	43832.6
147.12224	14377.9
147.12393	4553.5
147.12563	1867.1
149.08121	237.0
149.08293	2508.8
149.08467	2865.0
149.0864	3770.1
149.08812	2584.4
149.08963	10182.7
149.09135	45615.9
149.09308	121779.0
149.09482	203323.9
149.09654	241970.6
149.09827	175344.8
149.09999	97933.7
149.10172	32292.1
149.10344	10537.1
149.10516	4937.5
149.1069	2312.3
149.10884	5038.9
149.11057	8.9
149.12422	436.9
149.12595	2576.2
149.12767	11488.8
149.12941	31494.3
149.13113	52695.0
149.13286	64429.2
149.13458	47753.2
149.13631	27055.9
149.13805	8681.6
149.13977	2345.7
149.14149	648.3
150.09444	660.3
150.09619	4773.9
150.09793	9455.3
150.09967	13317.4
150.10141	10732.0
150.10316	6149.6
150.1049	1728.1
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151.07239	9582.7
151.07416	16455.8
151.07591	19878.5
151.07767	14127.4
151.07944	7440.5
151.08119	1613.6
155.00734	1710.6
155.00917	3323.3
155.011	4076.0
155.01283	3341.1
155.01466	1716.3
155.0824	2003.8
155.08423	3397.2
155.08606	3719.3
155.08789	2703.9
155.08972	1183.5
156.08914	1389.1
156.091	2887.0
156.09285	3909.5
156.0947	3724.7
156.09654	2485.4
156.09839	1051.5
157.09241	38.8
157.09427	2177.0
157.09613	11029.0
157.09801	27798.4
157.09987	46050.4
157.10175	52204.4
157.10361	36364.7
157.10547	19313.4
157.10735	6202.2
157.10921	2471.7
157.11107	1767.7
158.10197	1501.2
158.10387	2325.4
158.10574	2738.1
158.10764	2569.7
158.10951	1979.6
159.10777	729.2
159.10968	3445.4
159.11159	14616.5
159.11348	42593.6
159.11539	72728.6
159.11729	91027.5
159.1192	67936.7
159.12109	38579.4
159.123	12089.7
159.12491	3217.7
159.12682	1362.9
160.11748	1295.5
160.1194	2303.8
160.12132	2698.8
160.12325	2200.9
160.12517	1136.6
161.09026	1602.5
161.09219	4510.1
161.09413	9524.0
161.09608	14254.8
161.09802	12163.7
161.09996	7042.2
161.1019	2245.2
161.10384	1112.1
161.12315	556.4
161.12509	3892.9
161.12703	16048.3
161.12897	44924.6
161.13091	75781.6
161.13284	93725.3
161.13478	70209.2
161.13672	40246.0
161.13867	13141.0
161.14061	3616.1
161.14255	1174.1
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163.10803	3395.4
163.11002	5791.7
163.11198	10142.6
163.11397	5828.0
163.11594	3506.8
163.11792	1421.0
163.13951	498.5
163.14148	2844.1
163.14346	11953.1
163.14543	24710.6
163.14742	38037.6
163.14938	37077.9
163.15137	23383.6
163.15334	10720.7
163.15532	2468.9
165.08316	398.9
165.08517	4291.5
165.08719	14094.3
165.0892	24330.7
165.0912	30457.2
165.09322	22680.9
165.09523	12743.4
165.09724	4059.8
165.09926	1155.5
165.12378	1568.3
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165.12779	4190.6
165.12981	3437.2
165.13182	1757.7
169.09357	758.5
169.09564	2471.2
169.09773	6574.4
169.09982	10619.0
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169.10399	6543.9
169.10608	2473.3
169.10815	755.9
170.10312	1569.6
170.10522	6487.5
170.10733	11714.0
170.10942	14930.8
170.11153	11044.1
170.11363	6043.4
170.11574	1786.5
171.07716	1144.3
171.07928	2281.6
171.08142	3076.1
171.08354	3028.9
171.08566	2153.4
171.08778	989.7
171.10878	1447.6
171.1109	8571.8
171.11302	24590.7
171.11514	41769.2
171.11726	50879.2
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171.12152	20947.5
171.12364	6677.5
171.12576	1952.9
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173.0938	4224.8
173.09596	5025.7
173.09811	4465.5
173.10028	2960.8
173.10243	1355.8
173.1237	1922.8
173.12587	12411.0
173.12802	42754.9
173.13019	75959.5
173.13234	102707.7
173.13451	83714.4
173.13667	49933.6
173.13882	19000.0
173.14099	5719.9
173.14314	1861.7
175.10446	1596.2
175.10666	3987.6
175.10886	8461.5
175.11105	12915.0
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175.11765	3573.7
175.11984	1200.4
175.1393	2309.2
175.14149	14181.1
175.14369	47437.7
175.14589	82998.0
175.14809	110326.8
175.15028	88256.6
175.15248	52328.4
175.15468	19359.2
175.15688	5870.6
175.15907	1644.0
177.12131	1269.4
177.12355	2980.1
177.12578	4738.5
177.12802	5447.3
177.13025	4617.7
177.13249	2773.4
177.13472	1026.6
177.15257	896.4
177.15482	2834.5
177.15704	11908.0
177.15929	39150.9
177.16151	70414.6
177.16376	96586.5
177.166	80387.0
177.16823	48139.5
177.17047	18260.8
177.1727	4576.2
177.17494	1052.2
180.09331	1347.8
180.0956	2251.4
180.09789	2623.8
180.10019	2210.0
180.10248	1253.0
181.09445	1159.6
181.09676	2147.3
181.09908	2748.9
181.10138	2550.7
181.10368	1654.6
183.10794	850.9
183.11029	2448.6
183.11264	8191.5
183.11499	14414.3
183.11734	18581.5
183.11969	13869.1
183.12204	7565.5
183.12439	1735.9
185.12357	3460.8
185.12596	19163.5
185.12834	48573.1
185.13074	80360.4
185.13312	91033.6
185.13551	63582.8
185.13789	34246.4
185.14029	11260.7
185.14268	4026.1
185.14507	2008.1
186.13132	2064.4
186.13373	3208.1
186.13614	3661.7
186.13855	3132.9
186.14095	1948.7
187.10318	603.7
187.10561	2110.5
187.10803	6601.9
187.11046	11350.8
187.11288	12615.9
187.11531	8327.7
187.11774	3659.3
187.12018	1234.2
187.13693	1067.8
187.13936	5938.4
187.14178	25613.5
187.14423	60812.1
187.14665	98934.6
187.14908	109230.4
187.1515	74742.5
187.15393	39323.3
187.15636	11800.5
187.15878	3508.4
187.16121	2005.6
188.14629	1262.1
188.14874	2568.0
188.15118	3412.7
188.15363	3205.0
188.15608	2120.7
188.15852	900.5
189.1192	99.7
189.12166	3689.2
189.12413	9437.0
189.1266	15934.2
189.12906	16434.9
189.13153	10679.2
189.134	5035.3
189.13646	1702.3
189.15126	336.7
189.15372	2318.5
189.15619	10599.5
189.15866	35789.9
189.16112	66447.2
189.16359	94332.4
189.16606	82100.3
189.16853	50059.3
189.17099	20567.5
189.17346	5653.7
189.17593	1944.4
191.10031	1473.1
191.10283	3153.2
191.10533	4595.4
191.10783	4733.2
191.11034	3460.7
191.11284	1708.6
191.13539	1157.3
191.13791	3896.7
191.14041	8462.8
191.14291	12952.6
191.14542	11756.3
191.14793	7027.0
191.15044	2653.5
191.15294	939.7
191.17299	1555.3
191.17549	3254.5
191.17801	4774.0
191.18051	5170.4
191.18301	4209.8
191.18553	2536.6
191.18803	1056.5
193.11536	1147.7
193.1179	2661.3
193.12044	4182.3
193.12299	4511.3
193.12553	3348.5
193.12808	1609.0
193.14825	436.8
193.15079	3649.8
193.15334	14151.1
193.15588	27496.1
193.15843	40405.9
193.16098	36733.9
193.16353	22724.0
193.16606	9937.5
193.16861	2571.1
193.17116	392.3
195.11064	1339.0
195.11324	2761.3
195.11581	3773.7
195.11841	3704.1
195.12099	2643.2
195.12357	1293.0
197.12378	835.4
197.1264	5014.5
197.12903	11181.7
197.13165	17779.2
197.13428	18446.4
197.1369	12102.5
197.13953	6051.9
197.14215	1549.2
197.14752	1652.8
197.15015	2099.2
197.15279	2285.0
197.15541	2131.4
197.15804	1583.7
199.10719	1767.0
199.10986	2981.6
199.11252	3314.8
199.11519	2678.1
199.11784	1676.1
199.13858	3366.1
199.14125	16869.8
199.14392	38504.8
199.14658	61677.5
199.14925	65202.8
199.15192	43725.1
199.15457	22549.4
199.15724	7382.6
199.15991	2627.3
199.16257	1075.8
201.12326	1857.1
201.12598	3749.4
201.12868	4846.0
201.13138	4455.9
201.13408	3012.3
201.1368	1476.3
201.15271	614.5
201.15543	4971.9
201.15813	17945.7
201.16083	32953.9
201.16354	46084.2
201.16624	39398.1
201.16895	23867.1
201.17166	9658.6
201.17436	2697.5
201.17706	564.6
203.10147	1881.7
203.10422	3391.2
203.10696	4278.5
203.10971	3975.5
203.11246	2750.7
203.1152	1380.3
203.13454	1142.7
203.13728	5303.0
203.14003	11838.5
203.14278	18352.5
203.14552	17996.6
203.14827	11391.6
203.15102	4926.4
203.15376	730.3
203.17012	1438.5
203.17287	7505.8
203.17561	17599.5
203.17836	28262.5
203.18109	30342.1
203.18384	20358.3
203.18658	10268.4
203.18933	2572.6
203.19209	311.2
205.11465	1870.6
205.11743	4900.3
205.12022	9364.6
205.12302	12880.5
205.12579	10711.5
205.12859	6413.7
205.13136	1982.8
205.15019	2346.1
205.15298	10722.0
205.15576	19467.7
205.15855	25996.7
205.16135	20444.4
205.16412	11875.5
205.16692	3867.7
205.16969	876.4
207.12956	1986.6
207.13239	7630.2
207.13521	14055.0
207.13803	19568.8
207.14087	16498.3
207.14369	9672.6
207.14651	3265.4
207.14934	338.7
207.16632	1819.6
207.16916	7013.7
207.17198	12437.8
207.1748	16004.3
207.17764	12209.0
207.18047	6925.8
207.18329	1973.9
209.12843	1913.1
209.1313	3184.9
209.13417	3364.9
209.13704	2330.8
209.13991	925.5
211.13892	762.7
211.14182	2235.6
211.14473	4415.8
211.14764	6137.3
211.15054	6227.9
211.15346	4601.5
211.15637	2362.5
211.15929	787.1
213.1254	1973.9
213.12836	3116.8
213.1313	3294.8
213.13426	2341.0
213.13721	992.4
213.15172	384.7
213.15466	2564.0
213.15762	9858.9
213.16057	19058.9
213.16353	27151.0
213.16647	23212.0
213.16942	14021.3
213.17238	5509.3
213.17532	1654.8
215.13414	1333.3
215.13713	3325.1
215.14012	7099.4
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219.16992	6726.7
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227.16718	69.6
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229.12132	5085.6
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231.14397	29262.5
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233.15941	30277.7
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337.23398	1982.1
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339.22797	13203.6
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375.28006	955.5
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375.32144	6999.3
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393.3053	68369.3
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393.35709	1511.5
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394.32086	5857.0
394.32831	4571.4
394.33572	2618.3
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395.31778	2012.3
395.32523	3365.0
395.3327	3890.0
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395.3476	1760.4
403.28497	1631.2
403.29263	3353.0
403.30032	4425.0
403.30801	3938.9
403.3157	2258.2
411.2894	2133.4
411.2973	11072.4
411.30524	41664.2
411.31314	89356.6
411.32104	140654.8
411.32895	146207.6
411.33685	97055.2
411.34479	49364.2
411.35269	14772.8
411.3606	4392.0
411.3685	2553.5
411.37643	1266.1
421.26822	1784.0
421.27643	3076.5
421.28464	10717.6
421.29282	34631.3
421.30103	62491.0
421.30923	86367.6
421.31741	72462.3
421.32562	43408.7
421.33383	16526.6
421.34204	3999.6
421.35022	746.7
439.27414	761.9
439.28287	3184.7
439.2916	13838.5
439.30032	47608.0
439.30908	90522.0
439.31781	131736.0
439.32654	118634.1
439.33527	73392.5
439.34399	31897.3
439.35272	9501.0
439.36145	3429.9
439.37021	1824.2
440.30637	2118.6
440.31516	4409.4
440.32391	6098.1
440.33267	5969.0
440.34143	4132.8
440.35019	1926.9
456.75192	1701.4
456.76117	3226.4
456.77042	3932.1
456.77969	3206.7
456.78894	1605.2
457.18732	1358.9
457.19656	2717.2
457.20584	4064.2
457.21512	4952.2
457.2244	5087.8
457.23364	4188.6
457.24292	2471.2
457.2522	1012.7
457.28018	1543.5
457.28943	3311.4
457.29871	9628.0
457.30798	31760.6
457.31726	65350.8
457.32654	100908.6
457.33582	101020.6
457.34509	65419.4
457.35437	31839.4
457.36365	9128.8
457.37292	2591.2
457.3822	1179.5
458.32037	2146.3
458.32968	3451.5
458.33899	3804.7
458.3483	2925.1
458.3576	1444.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001UV
PEPMASS=457.329007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 94.0396; sirius atomic difference: 6C, 6H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001UV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001UV
SCANS=301
ADDUCT=[M+H]+
EXACTMASS=456.32170658
FORMULA=N/A
SPLASH=splash10-02t9-0985500000-67071f56007bf70fbac8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001UW
PEPMASS=457.331193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 94.0418; sirius atomic difference: 6C, 6H, 1O; buddy atomic difference: 6C, 6H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001UW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001UW
SCANS=302
ADDUCT=[M+H]+
EXACTMASS=456.32389303
FORMULA=N/A
SPLASH=splash10-014s-1974400000-c61a43cc781e67def4c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001UX
PEPMASS=457.332303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 94.0429; sirius atomic difference: 6H, 4N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001UX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001UX
SCANS=303
ADDUCT=[M+H]+
EXACTMASS=456.32500252
FORMULA=N/A
SPLASH=splash10-0a4i-0575900000-cbf78235debfa2ed5769
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 94.0722; sirius atomic difference: 7C, 10H; buddy atomic difference: 2C, 10H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001UZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001UZ
SCANS=305
ADDUCT=[M+H]+
EXACTMASS=456.35434966
FORMULA=N/A
SPLASH=splash10-0a4i-0453900000-8961ffb144bd4e0c8e8e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001V0
PEPMASS=457.365256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 94.0759; sirius atomic difference: 2C, 10H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001V0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001V0
SCANS=306
ADDUCT=[M+H]+
EXACTMASS=456.35795564
FORMULA=N/A
SPLASH=splash10-0a4i-0653900000-c9e8ef8afad539424f9e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001V1
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001V2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001V2
SCANS=308
ADDUCT=[M+H]+
EXACTMASS=458.33853785
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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PEPMASS=461.359218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 98.0698; sirius atomic difference: 6C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001V3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001V3
SCANS=309
ADDUCT=[M+H]+
EXACTMASS=460.35191796
FORMULA=N/A
SPLASH=splash10-004l-0674900000-e452b1eb89cfd208873e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 98.0706; sirius atomic difference: 6C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001V4
SCANS=310
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EXACTMASS=460.35272369
FORMULA=N/A
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1939.56409	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001V5
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 98.071; sirius atomic difference: 6C, 10H, 1O; buddy atomic difference: 6C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001V5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001V5
SCANS=311
ADDUCT=[M+H]+
EXACTMASS=460.35314955
FORMULA=N/A
SPLASH=splash10-03di-0554900000-a90484f05bf6a32ffd17
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001V6
PEPMASS=461.361444
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 98.072; sirius atomic difference: 6C, 10H, 1O; buddy atomic difference: 6C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001V6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001V6
SCANS=312
ADDUCT=[M+H]+
EXACTMASS=460.35414435
FORMULA=N/A
SPLASH=splash10-08fr-0675900000-9ec9a0efdb296cbe84e6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PI=Pieter Dorrestein
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END IONS

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NAME=Candidate bile acid C23_monohydroxy (delta mass 102.0425; buddy atomic difference: 3C, 6H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001V9
PEPMASS=465.356962
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 102.0676; sirius atomic difference: 5C, 10H, 2O; buddy atomic difference: 5C, 10H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001V9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001V9
SCANS=315
ADDUCT=[M+H]+
EXACTMASS=464.349662076823
FORMULA=N/A
SPLASH=splash10-004i-3576900000-852ed3f35ccf494ac95a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
25.06701	33.0
42.70956	134.2
42.72777	12.0
43.05394	127.9
44.04999	1851.2
44.2366	25.5
47.03683	44.2
55.01735	198.1
55.05509	115.5
59.0476	33.0
67.05445	89.7
70.06469	100.8
71.08455	216.2
74.07951	70.2
74.09578	218.4
76.60063	23.8
81.03292	94.2
81.05699	6.4
83.04836	47.9
83.08366	26.2
87.08141	84.0
88.97374	27.6
91.0556	42.1
95.08517	400.3
97.06375	141.1
97.09824	303.5
97.14095	10.1
98.88496	59.9
99.07618	23.5
102.9409	47.4
105.0677	258.1
107.08569	58.4
109.06449	191.9
109.09949	269.6
111.07771	81.0
113.09393	126.5
117.07077	50.4
119.08566	21.3
121.10187	116.0
123.07732	84.5
123.11384	385.1
123.15462	14.8
125.55543	28.3
127.53132	87.2
129.06798	148.6
131.08331	126.4
133.0992	29.3
135.0786	97.1
135.11526	129.9
136.84506	54.2
137.05687	128.0
137.12941	50.3
137.46324	14.4
139.07137	165.2
139.1124	146.7
141.12502	340.1
145.10135	131.3
147.11377	146.5
149.13225	171.7
151.10637	32.0
151.14833	143.6
155.00722	153.3
155.15926	124.2
157.07668	54.6
157.09605	23.7
159.59219	8.0
161.73857	17.3
163.146	70.0
163.22383	33.0
167.06763	251.1
171.1062	192.9
173.13232	132.5
175.14497	161.4
176.14969	110.5
177.0929	35.1
177.16443	113.6
179.14159	63.9
179.17749	248.1
179.21458	12.4
184.01497	184.3
184.07234	189.0
185.07324	159.2
185.13206	100.9
186.11937	101.5
189.16223	57.0
191.17944	268.1
193.11971	46.7
195.13353	119.3
196.20055	25.6
197.13124	379.7
197.1897	14.0
198.05025	121.0
199.14555	265.9
201.12532	63.3
201.59258	5.3
202.27161	27.2
203.14401	41.8
203.17831	112.0
204.13873	24.1
205.15894	55.8
205.20035	95.0
207.34792	20.1
207.96651	41.3
209.14975	89.9
211.07574	24.1
211.14642	92.4
211.2011	80.2
214.13597	84.6
215.14177	167.2
217.15285	136.0
221.11644	143.6
221.15468	70.0
221.18532	11.6
228.01398	17.4
229.15221	201.0
229.19106	25.7
229.98648	17.0
231.50572	149.7
231.55164	8.0
233.15436	68.7
233.17964	186.8
237.17953	334.3
237.23158	12.0
239.16045	104.2
239.21361	6.1
241.16611	61.9
241.18909	152.4
242.45047	13.4
244.01512	6.6
245.12772	76.1
245.14989	37.7
245.18423	46.2
247.16304	66.7
247.19553	48.2
249.18332	141.0
251.3925	36.8
252.02409	116.3
253.1911	31.5
255.17035	47.1
255.20741	62.1
257.19281	16.1
259.20514	73.9
259.23737	97.0
261.18515	111.1
261.21738	368.1
261.25055	242.0
261.3107	6.3
263.19275	25.9
265.20645	76.4
267.20917	267.9
269.22638	271.6
269.28949	6.6
269.34372	22.6
271.16776	71.1
271.19717	259.7
271.23395	64.3
273.22067	108.7
273.25806	30.1
275.23825	318.4
277.21246	332.6
277.2355	348.4
279.2045	141.9
279.2272	228.2
281.19009	107.8
281.20886	91.6
281.25232	6.0
283.20367	186.4
283.23245	99.3
285.13715	114.2
285.25528	211.1
285.69043	47.3
287.19788	132.1
287.23315	223.0
288.2359	116.1
288.28259	10.1
289.25052	438.7
289.44394	10.8
291.22916	473.1
291.48694	59.7
292.29819	280.5
292.34912	8.4
293.24091	124.4
293.30084	422.8
294.306	31.2
296.22836	97.4
297.25751	83.2
298.82205	20.0
299.23468	16.4
300.07394	61.4
301.2157	174.6
301.24994	98.1
302.21774	149.2
303.23248	367.4
303.26511	282.0
304.23315	32.3
305.20554	84.0
305.23688	45.3
307.14368	27.4
307.23444	128.2
307.26144	85.0
307.29346	109.9
307.5723	10.2
307.77734	10.2
309.25806	84.1
310.25525	20.1
310.311	59.2
311.2309	37.0
311.31104	161.9
311.34683	10.1
313.2157	159.2
313.25278	288.3
314.15585	16.3
314.25433	52.1
315.23401	520.4
315.82346	13.0
316.23297	116.0
317.20135	36.0
317.23859	145.9
317.27591	37.3
318.14529	15.5
319.22571	122.0
321.19241	88.1
321.27213	22.9
322.15414	71.0
323.20999	9.8
323.53073	37.6
327.22217	90.0
327.26807	88.0
331.22366	192.0
331.26181	649.0
332.22345	46.5
333.23267	13.8
333.27313	109.6
333.3121	12.7
335.20233	249.6
335.2467	30.2
335.97632	11.6
337.26587	83.0
341.27823	33.0
343.2619	177.9
345.267	57.2
349.23041	154.6
349.31097	73.0
349.4339	9.2
351.25726	118.3
351.29608	12.0
352.29352	26.5
355.80203	48.1
359.18375	111.5
360.18906	35.2
361.81494	7.1
363.64963	10.1
364.45261	18.8
364.71954	190.4
365.26859	70.3
365.31631	182.0
367.07797	33.3
367.29959	51.7
367.32175	48.7
369.06613	151.1
369.12793	10.2
369.32001	48.5
369.50214	56.1
370.3114	39.2
371.29221	91.1
373.71643	33.8
376.15659	84.2
378.19904	39.0
379.19418	32.1
383.32996	740.4
383.88492	20.4
384.32379	35.6
385.31091	95.1
387.32742	664.1
387.69876	16.9
388.33301	16.0
390.5535	32.4
391.03568	9.6
391.27646	153.5
391.43671	41.0
393.13855	99.0
393.31332	467.0
395.15424	6.0
397.03229	160.0
397.10583	9.0
397.18524	134.8
397.30374	51.3
399.54941	34.7
401.3396	1614.1
401.42053	20.6
402.34177	165.0
402.40567	6.0
403.31537	77.6
403.35471	117.4
405.3382	347.5
405.42328	10.0
406.11523	13.2
406.33618	44.7
409.25552	8.2
411.32471	1423.1
412.32428	133.0
416.89575	31.1
419.34698	435.5
419.4111	14.4
420.33786	69.7
420.67172	22.7
429.33466	3753.2
429.57281	24.2
429.66666	81.1
429.69519	57.1
429.83231	6.0
430.20731	13.0
430.33441	252.9
430.52353	10.1
430.64102	80.8
430.81995	8.0
431.31381	96.3
431.65594	10.3
431.75229	14.0
433.21313	28.1
434.14743	10.1
437.2991	59.3
439.64917	8.4
447.30762	307.1
447.34213	868.8
447.43408	9.2
448.37781	110.0
448.44345	13.0
448.88541	18.0
465.20361	20.1
465.23312	191.5
465.31754	842.0
465.34952	1022.5
465.629	35.1
465.67636	13.4
466.05908	16.1
466.16245	45.4
466.27759	162.2
466.34775	318.9
466.44891	12.3
467.23883	22.2
467.93805	40.7
605.44128	57.1
605.50128	8.2
690.02075	99.9
690.09033	10.3
699.31067	6.0
745.53497	10.1
795.54102	15.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001VA
PEPMASS=465.357628
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 102.0682; sirius atomic difference: 6C, 8H, 2F, -1O; buddy atomic difference: 5C, 10H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VA
SCANS=316
ADDUCT=[M+H]+
EXACTMASS=464.350327868652
FORMULA=N/A
SPLASH=splash10-0h01-2695500000-621480408b85ae863392
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03755	5.1
43.05421	220.0
43.0672	18.2
57.06963	800.9
57.09928	19.2
58.95926	34.1
67.05346	70.8
69.06925	140.1
71.0472	112.0
71.08604	101.3
71.24049	8.3
72.08069	276.4
81.0691	358.4
81.19552	103.6
83.08666	323.8
83.12582	6.1
85.09895	344.9
85.13416	11.8
93.0697	123.6
95.08684	89.6
97.06341	120.8
97.09905	76.6
99.08098	127.1
99.107	5.2
101.05892	90.0
105.06902	34.2
107.08506	139.5
109.09932	66.0
110.10049	42.2
111.11712	64.0
112.08097	54.3
113.05899	221.2
113.09702	235.8
113.9609	144.0
119.08583	79.4
121.10218	252.3
123.07928	101.2
123.11787	364.7
123.16885	15.2
127.0741	95.1
127.10986	255.1
127.15273	14.0
129.06952	51.1
131.0847	369.0
131.12813	7.0
133.10168	377.0
135.11697	201.4
137.0965	11.1
137.12872	11.0
137.32426	12.0
139.0685	76.2
139.11208	39.5
140.54787	48.8
141.09009	71.7
145.10306	240.9
145.88953	19.7
147.08101	82.1
147.1144	34.8
147.9973	25.4
149.09921	11.0
149.13182	353.8
150.17984	25.0
151.10965	477.5
151.15036	174.3
155.08333	268.7
157.08017	34.1
157.09825	169.6
157.12398	27.2
157.15125	43.3
161.13094	137.7
161.48225	6.2
163.14693	76.6
163.17795	7.2
167.10365	160.1
167.14001	142.7
170.91493	94.7
170.9449	10.4
171.11737	95.1
173.09464	118.2
173.1338	116.8
175.14899	168.0
177.12947	53.3
177.16341	197.5
177.85194	8.3
179.10313	97.2
179.1413	241.4
179.18159	145.0
179.21236	20.1
179.23276	9.1
181.11853	77.1
183.13646	139.0
185.08963	54.3
185.13206	231.8
187.1492	322.1
189.16096	191.2
191.14265	44.8
191.93164	23.2
193.11864	19.2
193.15982	184.5
199.14816	116.0
199.20335	139.7
201.12535	39.5
201.16008	81.5
203.17645	69.4
205.15974	26.0
206.16478	261.8
207.13722	37.2
207.17308	355.3
209.11781	225.4
209.14496	185.1
210.0302	12.0
211.14653	83.3
211.19656	61.8
213.15968	96.1
215.01474	117.0
215.14471	111.0
215.18085	229.4
217.15785	188.2
219.13014	89.6
219.50337	102.3
220.17854	104.6
220.21535	5.1
221.15141	360.9
222.15475	6.0
222.29472	11.0
222.99545	170.1
223.15154	76.9
223.16792	109.9
224.06406	42.8
227.1796	62.0
229.04962	73.0
229.11778	55.1
229.15564	165.0
229.19235	99.3
230.15668	94.2
230.50406	9.3
231.21207	39.1
231.70963	26.6
233.16493	9.8
233.19003	60.9
235.15005	154.1
235.16829	225.0
235.2115	73.0
237.81602	20.4
239.16194	187.9
239.18013	112.0
241.16132	39.7
241.19791	121.0
242.9485	20.0
243.17328	159.2
245.15027	63.5
245.22493	88.0
246.22951	117.3
247.12917	159.2
247.16588	46.2
249.14586	103.2
249.18246	76.8
251.19855	56.9
253.19153	71.1
253.35637	12.1
257.21869	27.0
259.16901	97.4
259.20081	144.0
259.92059	43.0
260.05148	63.9
260.10977	69.4
261.15378	34.9
261.17639	71.1
261.22009	60.0
261.25378	60.4
261.51358	9.2
261.54214	17.7
262.85373	39.8
263.10165	59.0
263.19785	360.5
263.23105	152.9
263.26508	25.6
265.21335	211.0
267.21201	92.6
267.95004	53.0
268.17499	114.4
269.18546	115.2
269.69775	44.8
270.22247	98.1
271.168	158.5
271.20999	148.4
271.25024	39.7
271.57367	17.0
273.22159	174.0
275.20996	121.5
277.21091	147.5
277.25366	35.0
278.21481	24.8
279.1022	334.0
279.2085	19.0
279.23483	269.0
279.46439	66.5
281.22418	253.0
281.27512	17.2
281.87036	12.2
282.05734	31.0
283.05093	23.1
283.20813	108.2
283.74878	84.1
283.82465	24.1
285.21957	129.3
285.25156	179.3
285.79669	108.6
287.20004	82.6
287.23694	216.4
287.28937	14.2
287.85684	12.3
289.21512	213.9
289.24594	193.1
290.22253	230.0
291.23276	117.7
291.57416	16.1
292.23486	52.4
293.17426	113.0
293.21606	93.2
293.25253	180.0
295.22983	62.2
295.42587	46.5
296.00403	28.9
296.41537	57.1
297.11084	28.1
297.22086	156.8
297.24399	110.6
297.38437	54.5
299.00394	77.7
299.19708	69.5
299.23679	429.3
301.21671	697.9
301.25092	106.3
302.1492	23.5
302.2822	9.0
302.38498	27.5
302.63467	35.8
303.02478	48.0
303.22787	413.1
303.29657	10.1
305.21185	84.8
305.25143	82.4
306.61246	111.7
306.64566	21.1
308.98828	18.9
309.21796	68.0
309.2576	150.9
312.63574	13.0
312.80585	105.0
312.93488	73.3
313.24783	178.0
315.23608	48.0
316.94235	40.1
317.24438	309.8
317.29968	8.3
319.02234	108.3
319.16809	49.1
319.22531	85.4
319.26825	34.2
321.21204	63.4
321.23492	27.0
321.27243	32.0
325.23715	184.1
327.2623	348.5
327.34592	7.0
328.26608	28.0
329.24188	155.8
329.79437	80.0
330.12109	46.3
331.22232	80.0
332.13977	51.0
332.27243	45.0
333.24319	150.0
333.39584	32.0
335.29205	77.0
337.25308	50.5
338.82306	66.0
339.23294	42.3
339.69083	7.4
339.77576	9.1
341.24158	277.1
341.29688	6.0
345.28094	224.9
347.37625	56.6
349.2406	58.8
351.24854	131.5
351.3175	6.6
354.99393	50.8
355.2002	66.8
355.26181	57.0
356.26419	174.7
359.96423	17.1
363.29092	68.5
363.91312	11.0
365.31055	61.6
372.79568	40.4
373.30258	159.8
373.76028	67.2
375.29953	175.1
375.33316	34.0
375.77097	19.0
377.25488	116.3
383.11392	22.0
383.2981	17.8
383.65384	28.3
383.72928	29.7
383.78165	63.0
383.8165	10.1
384.3399	15.4
385.25757	99.1
385.311	40.7
386.02591	39.7
386.13736	48.1
387.32703	606.3
387.62643	16.6
387.76382	44.7
387.86172	165.5
388.32504	17.3
389.17526	15.1
390.92789	128.4
392.71637	49.0
393.31329	418.4
393.39136	8.3
394.32373	42.4
394.88217	24.2
399.32092	33.9
400.8237	95.1
401.31024	89.6
401.34174	310.0
401.86108	39.2
401.93723	41.8
402.34	35.0
402.68845	17.0
403.32025	96.2
405.09299	16.0
405.33661	59.8
405.36685	106.7
407.25165	25.3
409.05286	43.9
411.28281	19.1
411.32541	1491.7
411.42484	9.2
412.32904	71.1
412.99164	33.9
413.31747	76.2
413.36581	11.2
413.48611	8.0
414.84509	23.9
415.34799	26.0
415.83881	108.3
419.28662	107.9
419.35471	166.1
428.8201	8.7
429.29114	66.6
429.33624	1786.8
429.80219	35.4
430.34122	185.6
432.10498	14.1
432.84839	92.5
433.28976	43.9
433.66058	8.0
433.78372	13.0
447.34302	976.0
447.8493	14.9
448.34805	229.5
448.39038	29.1
465.22202	183.8
465.27271	81.1
465.30911	267.0
465.34698	480.2
465.77313	19.1
466.29538	73.6
466.36392	26.8
468.97485	34.1
478.32932	17.5
521.27155	13.3
569.97083	58.6
585.85229	136.2
585.92206	6.5
752.25842	79.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001VB
PEPMASS=465.357657
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 102.0683; sirius atomic difference: 5C, 11H, 1P; buddy atomic difference: 5C, 10H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VB
SCANS=317
ADDUCT=[M+H]+
EXACTMASS=464.350356625601
FORMULA=N/A
SPLASH=splash10-0imj-3986500000-fea7525046440862b910
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96147	27.7
39.02241	118.1
43.05506	253.6
55.0178	297.0
55.05367	273.1
57.03393	431.9
57.07003	964.8
57.1101	14.2
57.29684	7.1
59.97017	7.1
61.02649	51.0
67.05478	753.0
67.08828	18.0
67.17337	22.9
69.06969	846.0
69.09682	20.0
71.04937	253.7
71.08533	1089.0
71.12051	9.1
72.08143	331.4
77.03981	75.1
79.0539	210.7
79.07936	11.2
81.03289	373.5
81.06953	1546.3
81.10258	31.0
81.11814	15.1
81.16601	15.1
81.1814	18.1
81.24102	62.7
83.04771	231.0
83.08556	1450.4
83.30958	17.2
85.02621	85.8
85.06366	293.1
85.10066	1455.6
87.04266	226.5
89.06211	56.2
91.05195	65.1
93.0688	557.0
95.04497	98.3
95.08516	2802.2
96.08633	46.4
97.06403	812.4
97.09983	332.9
99.08046	1076.8
99.12999	10.0
101.05796	165.0
104.10792	343.1
105.0705	591.0
107.046	107.1
107.08517	470.8
107.12859	5.0
107.33075	55.7
109.06493	195.6
109.08195	233.6
109.10056	1315.9
109.45358	46.1
109.66312	24.1
110.10364	113.4
110.12701	193.0
110.17339	5.0
110.49609	18.5
111.04411	114.1
111.07935	1084.1
111.11123	66.9
113.05857	202.9
113.09577	2348.8
113.17575	9.0
113.86538	60.3
115.04011	53.6
115.07415	115.0
116.04071	164.4
117.06642	46.4
119.08512	1211.8
119.17245	12.0
120.15392	26.1
121.06569	336.3
121.10083	805.9
122.44811	37.5
123.07728	341.1
123.11607	1017.2
123.14925	37.6
123.24791	17.5
125.05901	67.3
125.09719	131.6
125.1339	30.0
127.05122	74.4
127.07414	40.3
127.11395	108.2
128.01709	16.9
128.07623	123.4
128.59972	15.0
129.06979	130.1
129.1261	105.2
131.08479	717.0
131.12424	23.0
131.20349	20.1
133.06445	362.8
133.10066	1437.8
133.1568	13.0
134.06935	112.8
135.0399	31.8
135.07777	264.9
135.11418	174.5
136.98599	19.4
137.05537	11.0
137.09464	461.1
137.13289	836.6
137.16986	31.1
137.21124	8.7
138.13995	10.0
138.37363	15.6
139.07518	489.8
139.11012	183.5
139.14778	60.4
141.07913	49.7
141.12924	684.5
141.39563	24.6
141.87082	85.7
143.06798	74.1
143.08141	89.9
143.27806	13.1
144.3394	13.0
145.09926	503.4
145.29356	37.0
145.54727	7.8
147.08076	134.0
147.11523	553.1
147.16489	10.0
148.08183	86.2
148.11905	73.6
148.32158	24.0
149.09566	178.2
149.13249	190.4
149.38007	61.3
149.44116	12.2
150.44826	22.2
151.07436	763.8
151.11093	464.2
151.14832	275.8
151.39597	32.2
151.43707	32.3
153.09035	294.9
153.12653	354.0
153.22517	16.5
155.10847	319.8
155.14478	1057.8
156.14548	76.1
157.08479	69.0
157.10054	238.8
159.07834	89.3
159.11589	393.2
161.05432	217.4
161.10971	98.4
161.13194	561.0
163.11018	294.6
163.14725	249.0
163.27696	24.1
163.56573	30.2
163.60576	18.4
164.15466	41.2
165.08916	172.6
165.12708	558.2
165.16418	333.2
165.30936	49.9
165.6718	57.0
166.1241	6.1
167.10828	156.3
167.13896	44.5
167.30954	40.3
167.58472	26.7
168.0901	97.7
169.10005	28.8
169.12497	68.1
170.2733	31.0
171.11504	906.7
171.1902	6.2
171.25945	42.2
172.13919	239.5
173.0872	195.5
173.13243	937.8
173.20821	8.0
175.14667	1159.8
175.50359	34.6
175.62431	22.6
176.75899	26.0
176.97726	32.7
177.1266	422.7
177.1629	135.8
177.44041	99.6
179.14386	603.2
179.17824	267.2
179.54633	19.9
179.96873	95.2
180.10367	171.2
181.08078	43.5
181.09937	148.1
181.12196	142.7
181.15869	520.2
181.21037	9.4
182.0016	117.4
183.11365	83.7
183.13736	235.6
183.19743	10.0
184.06966	199.0
185.00836	55.6
185.07428	72.3
185.13388	335.0
186.09978	89.5
186.1328	103.2
187.11124	377.1
187.14839	485.5
187.19633	15.1
187.39107	11.1
188.15459	78.7
189.09166	32.8
189.12785	540.0
189.16307	861.5
189.27177	15.2
189.64525	41.7
190.13074	83.7
191.10652	375.7
191.14105	292.5
191.17879	175.9
192.10986	24.0
193.11971	239.7
193.15675	280.4
194.47408	21.1
195.1082	159.7
195.13521	136.9
195.17427	159.1
196.92595	23.2
197.13057	272.8
199.02116	198.5
199.07346	6.0
199.10735	138.1
199.14789	475.1
200.2072	18.0
201.12395	281.3
201.16313	134.3
202.1674	26.2
203.14308	1005.0
203.17732	800.0
203.64383	52.7
205.12117	579.9
205.1593	687.3
205.44418	64.5
205.60974	22.7
206.12303	136.7
207.03275	43.4
207.1172	200.7
207.15312	159.6
207.17369	505.8
207.59912	58.6
207.71068	12.2
208.93018	76.2
209.13501	60.6
209.1528	356.2
209.18753	281.0
211.14613	268.4
213.12859	90.3
213.16382	6.6
213.22736	49.0
213.60803	7.1
213.82254	32.6
214.92168	44.2
215.10666	42.4
215.14111	533.7
215.17886	542.0
215.55884	16.6
215.57602	7.6
215.68454	17.0
215.73346	35.2
217.15681	726.0
217.19287	302.0
217.58672	18.9
219.12952	27.3
219.1741	598.4
219.20833	288.1
219.30292	23.0
219.47339	85.2
220.03526	47.2
220.17998	153.2
221.12128	70.6
221.15321	940.4
221.22603	49.3
222.00041	67.2
222.15543	145.8
222.1931	57.8
223.03302	76.0
223.1459	91.0
223.16812	650.5
223.22913	19.2
224.16991	231.2
225.03075	100.1
225.15503	206.8
225.19203	19.0
225.21704	39.4
226.16087	175.4
226.93837	17.3
227.13965	96.6
227.17932	397.1
227.31589	9.1
229.07021	35.3
229.12138	189.9
229.15869	198.2
229.19266	363.5
229.72899	22.0
229.89209	13.0
230.1967	47.6
230.27716	22.0
230.69424	13.2
231.13948	133.2
231.16989	132.1
232.0275	34.0
232.78001	26.0
233.1162	143.5
233.15227	422.0
233.18564	235.1
234.08673	70.1
235.12755	78.3
235.16893	203.0
237.18187	728.5
237.24081	15.8
237.40283	37.0
237.5432	24.2
239.15874	164.4
239.18102	292.2
241.04628	76.4
241.15756	25.1
241.19254	455.0
242.17589	142.2
243.13794	101.2
243.17075	287.0
243.21085	329.4
243.27376	18.1
245.15668	317.7
245.18614	313.3
245.22305	268.7
245.27388	14.1
247.13152	219.3
247.16487	172.8
247.20447	272.6
247.23824	107.0
247.35333	18.6
249.16521	253.8
249.1861	924.9
249.27126	9.1
249.45796	7.1
249.61728	20.1
249.78909	94.4
250.10651	29.4
251.1412	43.3
251.19691	304.4
253.15604	143.9
253.19252	47.8
253.22002	13.8
253.36885	66.4
254.19861	181.0
255.21194	169.2
255.24754	6.0
257.14822	79.8
257.19162	392.1
257.2207	260.5
257.60846	19.3
258.18851	78.5
258.22754	5.0
258.33792	7.6
259.16263	110.0
259.20511	158.6
259.23969	384.6
259.30807	10.1
259.75632	30.0
259.85172	12.2
260.19922	31.8
261.18271	179.2
261.21951	495.6
262.26212	27.0
263.19702	248.8
263.23172	158.0
263.78934	27.8
264.20233	155.5
264.25443	13.1
265.20728	366.7
265.66895	45.7
265.75394	10.1
265.77664	22.1
266.21201	89.5
267.17844	21.8
267.20734	147.0
268.2117	21.3
269.18707	167.8
269.22839	205.1
269.34714	82.9
269.75998	17.2
270.202	210.4
270.22342	273.0
271.16232	136.2
271.20132	406.1
271.24631	68.3
271.2814	11.1
271.57935	47.9
271.78632	50.3
271.99231	32.3
273.18994	124.8
273.22025	300.4
273.25137	121.7
274.22308	73.2
275.0722	43.3
275.1326	14.1
275.20108	408.7
275.27121	12.0
276.21808	42.0
277.10629	269.1
277.21567	788.6
277.24594	259.1
277.51489	21.5
278.21405	48.7
279.1076	41.9
279.22818	604.2
279.29684	6.2
279.94278	153.0
280.03506	10.7
280.23535	48.0
281.04532	18.2
281.17169	160.4
281.22656	383.6
281.2876	13.2
281.97491	54.0
282.22971	154.8
283.20367	992.1
283.23691	221.7
283.37708	23.3
283.9057	10.0
284.21277	46.3
285.17892	60.1
285.22467	39.8
285.25552	326.1
285.60941	19.9
285.98358	21.3
287.19806	314.8
287.23105	511.1
287.29672	8.0
289.21664	1225.5
289.24628	251.9
289.31097	75.2
290.25369	31.9
291.23193	972.3
292.38895	44.7
292.99182	37.3
293.17426	108.7
293.2464	268.1
293.29813	8.1
294.54581	56.8
295.19498	16.0
295.22803	34.2
295.45343	84.4
296.08664	12.0
296.22989	123.1
297.22333	210.2
298.35635	16.5
299.2001	228.6
299.23422	1361.2
300.12949	77.4
301.21671	2968.4
301.59323	31.1
301.80692	109.8
301.974	9.4
302.22055	196.0
303.16165	66.6
303.19119	102.4
303.23099	474.4
303.26389	224.9
303.32294	16.1
304.23532	126.4
305.21451	195.7
305.24371	822.8
305.32019	6.1
306.04865	26.1
306.24835	38.4
307.22256	360.7
307.2627	508.4
307.54709	35.0
309.21606	286.6
309.25513	240.6
309.66965	70.4
309.70642	125.2
309.76892	10.8
310.21869	43.6
311.26685	108.4
311.4502	11.1
311.65872	13.4
311.83081	17.7
313.21616	218.9
313.2511	1116.9
314.21869	165.0
314.30423	9.1
315.23203	595.5
315.48907	62.1
316.23083	167.0
316.2702	108.1
316.3176	10.4
316.59567	10.0
317.24802	932.2
317.37579	8.0
317.52017	13.8
317.58215	9.8
317.68564	32.1
317.76041	36.7
318.25327	126.8
318.27795	78.5
318.46118	19.4
318.73465	50.7
319.23001	323.6
319.26422	413.1
319.35382	8.0
319.92886	19.7
321.20496	99.2
321.23746	102.3
321.27539	938.0
321.39066	28.0
322.23798	114.8
322.28305	50.0
323.2345	308.5
323.27744	187.8
325.25864	114.2
326.2695	36.1
327.23309	543.8
327.26755	261.6
327.34048	7.0
327.67221	8.3
329.25162	177.1
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331.26239	963.8
331.7923	22.4
332.14603	26.0
332.2229	125.0
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333.24002	248.0
333.27512	141.1
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334.28015	55.2
335.22073	46.7
335.2536	208.8
335.29324	314.9
335.4816	52.1
336.45062	32.0
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337.23532	456.7
337.28864	49.8
339.83887	78.0
341.24628	469.0
341.32184	95.4
342.24292	174.1
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343.26389	73.1
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345.2713	772.0
345.31482	98.0
345.42261	9.8
346.27692	105.4
346.31955	13.1
347.25217	30.1
347.2879	93.7
348.29831	76.3
349.16364	30.1
349.23413	182.3
349.27512	92.4
349.31488	137.9
349.46967	44.1
349.49548	77.0
351.24924	70.0
353.26868	68.9
355.07227	78.0
355.26068	104.4
355.31189	76.0
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355.69492	29.7
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360.26135	146.3
360.3046	13.2
363.25	192.1
363.289	96.2
363.32455	132.1
363.86743	26.8
364.09964	22.0
364.28546	31.4
364.3829	20.1
365.33444	14.1
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366.35983	32.6
367.26035	53.0
369.28146	270.2
369.30637	183.0
373.30768	6.1
373.56976	21.1
375.30298	379.3
378.22052	52.7
383.11392	35.0
383.29608	266.2
383.33188	794.3
383.52237	36.0
384.33429	39.5
386.32022	95.1
387.21539	83.0
387.24347	38.5
387.32425	1047.3
387.37836	167.1
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387.75735	14.9
387.86743	19.0
388.11929	22.2
388.32672	245.0
388.70865	23.1
389.2171	55.8
391.29929	141.7
393.08313	68.3
393.10156	46.1
393.20798	19.3
393.31458	2415.1
393.82025	45.9
394.16681	42.0
394.31158	47.1
397.31189	49.2
400.36841	35.8
400.71631	46.6
401.34146	1904.2
401.60785	40.1
402.0679	36.1
402.34314	152.4
402.40414	53.4
402.54852	20.6
403.07388	10.4
403.31766	49.5
405.22116	58.9
405.3324	308.5
406.20657	7.0
408.12927	25.0
408.24973	50.9
408.27039	14.0
411.32486	6796.3
411.41669	41.3
411.5509	31.8
411.85477	35.3
411.87537	41.0
412.09418	28.4
412.32507	678.3
412.87143	20.8
413.30716	78.8
413.35184	5.0
414.03833	43.0
414.85049	30.2
415.34085	49.0
415.83307	68.3
416.36911	13.0
416.44711	13.2
416.66797	98.1
419.31403	155.3
419.35062	234.6
419.69794	42.7
420.04596	14.3
420.34641	34.5
424.15701	23.4
425.18573	15.4
425.21463	12.0
429.33423	9082.1
429.50647	29.5
429.67947	13.1
429.86691	22.1
429.9967	44.1
430.11374	13.3
430.33969	708.4
430.4292	25.1
430.81915	16.0
432.29898	24.3
433.27823	94.0
446.78149	182.9
446.83826	14.0
447.27185	58.0
447.29855	50.1
447.34448	3048.6
447.87695	40.7
447.95596	13.3
448.05038	84.7
448.34793	510.4
448.42712	8.0
448.7095	24.1
449.53336	32.7
463.45697	9.1
464.97693	22.0
465.09387	94.7
465.23059	44.0
465.34103	1258.6
466.23004	13.3
466.32657	83.4
467.19797	10.4
470.09998	109.6
492.21008	45.3
513.47424	27.5
572.19745	106.4
609.20074	9.0
609.59741	91.2
617.77972	25.1
679.45221	28.1
745.46466	42.5
781.41919	54.7
784.52283	18.0
797.255	16.1
888.41803	27.1
1019.77472	11.3
1068.16882	8.7
1181.80688	17.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001VC
PEPMASS=465.357657
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 102.0683; sirius atomic difference: 5C, 10H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VC
SCANS=318
ADDUCT=[M+H]+
EXACTMASS=464.350356625601
FORMULA=N/A
SPLASH=splash10-004j-6985600000-99f79ab1e5082dbfef73
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
28.39336	54.1
32.88924	154.8
41.0376	11.0
41.1447	51.7
43.01814	201.6
43.05485	551.6
43.07516	26.5
43.085	46.5
45.0337	188.0
52.94479	49.0
55.01853	87.0
55.05424	633.1
57.03169	74.2
57.07017	546.0
57.10418	17.2
57.14176	34.2
61.04037	85.5
67.05444	1298.1
68.96322	96.2
69.07024	1012.9
71.08468	270.4
73.04543	94.0
73.06173	36.3
74.0479	255.3
74.07038	31.9
77.03846	284.3
77.07944	8.1
79.05294	256.5
81.06987	2168.1
81.10404	20.4
81.22522	28.7
81.30013	10.0
82.07243	91.8
83.08511	992.3
83.12873	14.4
84.08641	73.4
85.06478	262.0
85.09997	48.4
85.12233	13.3
85.32932	35.6
87.04429	112.2
91.05181	103.1
93.06966	996.4
93.11308	15.8
93.1254	14.0
93.17804	8.0
95.01319	60.0
95.02511	16.0
95.04784	230.0
95.0854	2899.4
97.02715	92.0
97.04768	9.1
97.06438	63.1
97.10193	389.1
97.12984	9.1
97.46198	24.4
98.04037	57.1
99.04109	119.1
99.08	160.5
99.65531	46.1
100.08157	111.1
100.10484	5.1
100.12098	68.5
100.96423	59.0
104.10439	96.8
107.08411	539.9
108.08663	60.0
109.10145	1242.3
109.7141	25.0
110.10184	85.8
111.07917	180.7
111.11507	448.1
111.15397	6.2
111.23096	12.2
113.09722	244.8
115.14713	14.4
117.06791	214.4
119.08336	93.8
121.09916	519.7
121.15105	6.1
123.04388	76.4
123.07872	92.5
123.11689	1245.5
123.1684	8.4
125.02142	85.8
125.06036	117.7
125.09641	206.8
125.11836	11.0
125.20402	14.9
127.10941	139.6
127.15278	5.2
127.2547	37.0
129.09048	274.0
129.12447	19.5
131.08665	274.4
131.29944	53.0
133.06355	183.1
133.1003	837.3
135.08005	42.2
135.11482	237.0
135.16896	32.7
135.2269	23.0
136.58513	24.5
137.06041	57.9
137.09604	109.1
137.13168	893.9
137.65874	20.1
138.13652	43.0
139.07291	69.2
139.11102	120.0
139.50819	25.9
140.14774	91.1
141.08777	220.1
141.12659	483.5
143.03052	30.1
143.10182	26.5
145.10017	347.7
147.11429	67.0
149.05731	76.3
149.09608	413.4
149.13116	401.6
149.3287	14.1
149.438	16.8
150.09938	102.6
150.1335	144.3
150.17982	5.0
151.11069	480.2
151.14764	484.4
153.09444	47.6
153.12263	42.6
153.16342	147.2
155.01738	140.1
155.10416	82.2
156.88522	136.6
157.08377	164.8
159.11444	295.2
159.18817	23.9
161.13368	304.7
161.17032	14.9
163.11258	42.0
163.14713	523.1
163.19922	12.5
165.12817	223.5
165.16405	135.0
167.0686	44.0
167.10443	211.3
168.32147	39.7
171.00359	142.1
171.1028	423.2
171.13364	112.8
173.09528	133.5
173.12973	381.0
175.00079	29.5
175.10847	62.7
175.14645	313.5
175.20963	12.0
175.88675	13.0
177.08885	193.6
177.12662	294.6
177.16008	250.3
177.18991	20.3
179.11212	136.3
179.14417	342.3
179.17738	104.4
181.12271	204.5
181.15739	80.9
183.11758	23.4
185.11424	178.5
187.14519	257.6
188.1528	248.0
189.08615	147.1
189.12691	202.8
189.16327	338.6
189.28363	30.0
191.14137	450.4
191.1777	239.9
191.24033	5.0
191.51445	35.0
192.18719	5.0
193.16006	248.8
193.19383	226.3
195.13811	464.3
196.14011	97.6
197.13191	111.5
198.03426	114.4
198.13527	53.2
199.05647	27.4
199.10973	210.2
199.14456	77.8
201.12677	212.3
201.16086	97.4
201.74612	33.4
202.17467	279.0
202.2193	22.2
203.14232	339.8
203.17781	302.8
203.56117	13.2
205.11584	40.6
205.15839	464.2
205.19376	89.4
205.23491	8.0
206.16324	32.4
207.17221	57.5
209.15332	619.4
209.19536	30.1
209.22473	8.0
211.1264	50.0
211.15079	66.4
212.04097	10.0
213.12569	82.2
213.16635	30.1
215.17847	349.6
215.37079	6.1
217.15569	58.4
217.1915	395.8
217.25294	15.3
219.13525	253.7
219.21483	204.2
219.27956	14.4
221.11429	33.3
221.15062	134.3
222.05992	89.8
223.16887	665.0
224.29031	14.3
225.121	23.0
225.18155	103.1
227.05635	87.0
227.17548	123.0
229.17053	35.0
229.19238	105.3
231.13666	84.0
231.2019	11.3
233.18889	62.1
233.22427	370.3
233.28857	6.3
235.16756	91.6
235.20601	25.3
237.02148	90.4
237.14241	100.3
237.18501	72.6
237.71739	50.2
239.13675	230.8
240.15935	91.2
241.19202	85.6
243.14752	29.3
243.20958	268.1
244.14165	230.8
244.20639	7.1
245.18733	99.1
245.22472	80.1
245.24689	10.0
246.15549	92.4
247.23599	144.9
248.20467	148.7
249.17764	300.8
249.24074	9.5
249.27699	7.0
251.19136	55.1
252.0816	108.3
252.93954	15.3
253.15454	32.8
253.20053	60.8
254.99208	23.1
255.11983	35.1
255.17104	26.9
255.21344	149.5
256.19901	148.0
257.15353	134.6
257.19073	171.0
257.21841	116.3
259.20978	256.2
259.23795	263.1
259.90033	11.9
261.15445	42.8
261.21933	241.0
261.29001	6.4
262.22845	35.3
263.17249	154.0
263.19519	127.5
263.23102	188.3
264.17941	115.3
265.21002	19.8
266.74759	70.1
267.08853	85.2
267.20279	118.4
269.22113	142.7
270.18399	105.2
270.21701	17.4
271.17252	106.2
271.24118	55.2
271.31796	12.0
271.73181	10.6
271.9408	15.0
273.16162	144.4
273.19165	141.2
273.22855	162.8
273.25476	230.1
275.1976	183.0
275.23331	461.0
276.27036	30.4
277.216	174.4
277.23563	128.9
279.09863	153.0
279.1889	132.2
279.23047	3209.8
279.63535	19.9
280.11591	17.0
280.23425	441.5
280.53268	22.8
281.048	11.2
282.22339	119.6
283.19928	95.5
283.24219	57.7
285.18192	68.7
285.22638	149.0
285.25299	258.2
285.31708	9.4
286.0975	72.8
287.14096	61.5
287.19089	14.4
287.23465	141.5
288.27213	119.4
289.21597	149.0
289.24747	160.3
290.06906	93.9
290.24582	35.1
291.19638	133.9
291.23148	456.7
291.64569	24.1
292.22849	62.4
292.90015	12.2
293.09433	142.4
293.20493	187.6
293.2511	235.1
294.25262	66.0
295.22586	53.2
295.26361	91.9
297.25491	20.4
297.62677	11.3
298.22708	32.0
299.2381	187.8
299.26843	109.9
299.74759	38.3
301.21884	270.0
301.2554	43.0
302.21228	136.3
303.19595	84.1
303.23026	340.4
303.26071	138.5
303.32928	7.0
303.76514	7.2
304.23425	166.0
305.21075	84.9
305.24417	288.6
305.27899	246.9
306.18918	108.2
306.24692	45.7
307.19165	55.9
307.26038	345.8
308.26718	41.1
309.11838	67.8
309.1409	15.0
309.21429	65.0
309.26404	144.0
309.57523	19.6
310.11386	71.0
311.24258	61.4
311.62375	49.4
313.21606	259.8
313.24847	161.8
315.22717	289.2
316.63016	26.0
317.20883	49.0
317.24612	626.5
317.29602	32.1
318.25043	37.2
319.18777	53.7
319.22556	392.0
319.26346	235.5
320.22873	25.5
320.26343	14.3
321.24188	114.4
327.22937	180.3
327.26324	163.2
327.302	88.7
329.25177	279.8
329.32568	9.0
331.2225	242.4
331.26166	382.2
332.26099	62.2
333.24234	153.0
333.27524	159.1
334.15936	96.4
335.26892	129.1
337.23749	175.5
337.27603	68.6
339.29538	11.3
340.83578	108.8
341.10602	34.7
341.22821	86.0
341.29047	18.0
345.23639	88.3
345.28314	86.2
346.24875	31.1
347.24695	47.6
347.5448	88.4
348.21811	49.1
349.24203	22.3
349.26474	56.0
350.18787	22.1
350.24631	23.0
351.1951	19.1
355.14517	20.3
355.23792	126.4
355.26257	169.1
355.32245	94.0
357.83032	77.4
359.25574	56.0
359.32535	42.1
360.26144	10.0
361.27133	113.8
361.30508	42.0
363.24841	122.1
363.33026	231.0
363.39191	7.6
365.31699	193.8
368.79596	151.7
369.31403	94.0
369.95334	47.0
370.28433	57.1
374.07657	53.0
374.30481	83.9
375.30252	73.2
376.21799	82.7
377.2186	9.5
378.80298	15.7
379.3334	156.1
379.7533	61.0
380.24048	67.0
381.20233	89.1
383.29083	132.2
383.32794	324.3
383.72705	36.1
383.89517	19.9
384.22479	67.4
385.31183	54.7
385.34796	185.0
387.32321	1109.0
387.70837	34.6
387.85025	11.6
388.34555	38.2
389.26617	100.8
393.27502	19.1
393.31192	497.2
394.31613	46.8
397.10324	76.2
397.32669	31.2
398.81183	31.4
400.85724	64.0
401.16544	186.5
401.30161	10.0
401.34061	1604.5
401.39923	85.1
401.64359	66.6
401.73444	26.5
401.9093	37.6
402.33658	107.4
403.28235	17.3
403.31796	105.1
403.34943	227.6
405.33435	306.0
405.4223	5.0
407.43533	50.1
411.32269	2532.8
411.39709	36.0
411.71338	13.0
412.03671	21.3
412.32254	226.0
412.54663	21.9
412.95621	5.0
414.79614	14.2
415.26367	21.8
419.35156	418.3
419.44055	11.1
419.49042	9.0
419.53317	11.1
420.34555	32.5
421.26703	44.5
422.76605	15.0
424.2623	43.0
424.40503	25.3
425.29532	24.0
429.3353	2551.0
429.4274	25.4
429.59531	66.0
430.01868	19.0
430.21338	29.1
430.3074	37.3
430.3432	124.1
430.423	107.1
430.48032	44.4
430.50922	17.4
431.17438	172.2
431.21265	37.9
431.30878	139.7
433.21213	52.3
433.26163	41.3
434.09549	16.0
437.08743	14.0
444.81235	63.2
446.22098	39.5
447.23322	32.5
447.28925	104.9
447.34613	1716.0
448.20383	159.1
448.35519	217.0
449.16418	48.0
449.2515	38.8
462.27719	58.0
463.19565	85.5
465.12476	115.5
465.24734	162.1
465.29657	303.4
465.35257	1306.1
465.49466	20.4
465.5787	6.2
465.71246	17.3
466.09595	103.2
466.12317	65.3
466.17508	16.8
466.27609	167.0
466.35764	87.2
466.388	47.0
467.77115	46.0
481.34143	53.6
481.8804	31.0
481.99496	29.1
504.03107	17.4
596.29364	45.6
742.59094	11.1
851.01392	112.5
997.01593	13.0
1065.36304	18.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001VD
PEPMASS=465.357803
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 102.0684) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VD
SCANS=319
ADDUCT=[M+H]+
EXACTMASS=464.35050334472703
FORMULA=N/A
SPLASH=splash10-0h01-4975500000-4e98c5f61af1cf9fd069
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96318	131.6
41.03877	151.5
41.05524	11.0
43.01738	126.0
43.05397	462.5
44.05	1950.2
44.21117	16.3
44.3173	28.3
45.03199	83.0
45.05402	69.5
45.54004	53.4
46.06339	41.0
46.26435	16.2
55.01762	83.3
55.05381	858.3
57.03422	333.0
57.05478	18.3
57.07017	975.0
57.09682	17.0
57.2809	13.1
62.05855	260.9
62.08525	25.1
64.25842	29.4
67.05418	947.3
67.18534	30.0
69.06978	843.7
69.27509	80.4
71.04757	114.9
71.08565	1865.8
71.11715	34.6
77.03637	17.4
78.04317	192.3
78.06849	12.3
79.05223	121.9
81.06956	2415.3
81.10948	21.7
81.21511	22.1
81.29385	31.8
82.07378	145.5
82.10131	7.0
83.08503	1131.0
83.60168	39.1
84.04948	167.1
84.08771	203.2
85.0275	227.5
85.06471	668.0
85.10021	198.2
85.28575	6.0
86.10366	116.1
87.04266	52.7
91.05324	387.1
91.08904	8.3
93.07072	790.0
95.08506	1806.5
95.12796	9.2
95.38366	24.1
97.06608	642.5
97.10192	1262.2
97.30765	11.1
98.10379	249.7
98.13269	9.0
99.07948	409.5
99.11193	84.9
99.47749	53.1
101.06014	528.2
103.03639	84.4
105.07062	1016.0
106.4347	10.3
107.05026	151.8
107.08572	800.5
107.12311	14.7
107.3383	22.4
108.08733	49.2
109.06413	72.6
109.10114	1362.1
111.08082	351.1
111.11501	343.2
111.22311	36.0
111.48732	9.1
111.54243	10.3
113.05791	161.5
113.09508	301.0
114.03506	175.0
115.04008	213.1
115.07321	163.0
117.06962	250.5
119.0857	1145.0
119.14259	9.3
119.67369	27.1
119.68898	58.4
121.05885	49.8
121.10143	749.5
121.15431	21.1
123.07973	61.0
123.11785	666.4
123.31554	63.7
124.08183	79.0
125.05872	515.2
125.09416	376.3
125.13442	396.7
125.17888	11.0
125.28125	53.1
125.40972	39.5
127.07539	356.3
127.11428	95.3
129.05432	107.0
131.06821	149.7
131.08426	686.0
133.06197	209.2
133.10109	1125.0
134.05876	28.0
135.08026	362.6
135.11652	1406.9
135.38576	36.1
136.12349	157.2
137.05875	162.3
137.09692	639.1
137.13124	980.1
137.42578	16.7
138.13316	152.5
138.37305	45.1
139.07481	295.4
139.11131	906.2
139.17018	12.0
141.06689	245.5
141.09192	166.8
141.1288	310.6
141.17165	8.2
141.49542	44.1
141.83472	16.2
142.09309	95.5
143.08784	78.2
143.78552	82.3
144.07617	76.7
145.08676	75.8
145.10162	426.1
145.15161	7.6
147.08281	97.7
147.11635	935.1
148.83263	23.0
149.03488	54.6
149.0938	214.6
149.13309	912.0
149.17931	11.2
151.07196	130.5
151.11157	635.8
151.14832	561.1
151.30632	27.0
153.08998	164.1
154.09193	247.6
155.01068	233.1
155.08083	225.8
155.10777	142.7
155.14449	121.6
156.01736	106.7
156.16617	13.1
157.08363	27.1
159.11583	698.2
160.08009	63.2
160.12007	107.7
160.98482	6.2
161.13132	1486.4
161.18018	18.7
161.24133	29.7
162.13622	63.0
163.11006	359.3
163.14801	315.9
164.15276	117.0
165.08765	165.1
165.1272	249.2
165.16127	105.2
165.34453	17.1
165.45189	40.9
167.06734	255.6
167.10754	71.4
167.14194	386.7
167.18279	16.6
167.92574	21.6
168.11382	279.8
168.15166	18.0
169.12364	190.1
169.15858	170.0
170.11989	250.4
171.09842	184.1
171.11539	310.0
172.1132	13.2
173.0201	28.8
173.13281	632.3
175.11139	538.0
175.14615	1966.5
175.25714	35.6
175.93694	51.4
176.14842	148.0
176.25806	16.8
177.12682	863.3
177.16325	556.0
178.09132	108.4
178.13199	266.2
178.17877	16.0
179.1062	315.2
179.14017	400.7
179.17892	167.6
179.29659	11.5
179.4646	51.0
179.58574	32.0
181.12225	694.7
181.17841	25.0
183.11349	214.9
184.07401	435.2
184.99448	22.1
185.13933	150.4
186.27849	22.5
187.11269	226.5
187.14685	540.7
189.12411	417.3
189.16336	606.9
189.53432	28.0
189.97983	21.1
190.16997	72.3
191.10733	70.6
191.14011	286.1
191.179	77.8
192.14589	51.0
193.11317	46.1
193.15724	221.1
193.19576	180.4
195.13734	586.9
195.17313	125.3
195.44157	11.2
197.13539	157.0
197.15158	149.6
199.10928	43.2
199.1479	181.0
199.16753	95.6
199.35013	5.5
201.12347	261.4
201.16083	649.4
203.14032	187.4
203.17966	289.3
205.12048	114.5
205.16098	501.2
205.19115	95.6
205.37514	12.0
207.13451	290.2
207.17204	112.1
207.2101	155.7
208.07426	147.1
209.12901	83.5
209.15193	426.1
209.33441	36.0
211.02248	43.1
211.14645	293.9
212.22125	23.9
213.1261	174.5
213.16119	339.1
213.22655	11.1
215.13632	51.1
215.17923	677.6
215.68045	97.9
216.01839	13.0
216.14713	147.2
216.18239	267.0
217.11867	27.0
217.15973	73.8
217.19495	139.8
217.45773	20.2
218.16492	73.9
219.10158	11.6
219.14046	187.3
219.17299	771.7
219.20193	254.7
220.17047	52.2
221.1501	271.4
221.18788	74.1
221.2233	83.5
223.06863	148.3
223.1678	1136.0
223.20227	149.0
223.22388	38.2
223.25014	29.7
223.59323	23.8
225.16191	69.6
226.13687	114.0
226.18375	45.6
227.17461	156.8
227.21149	97.2
229.11873	128.9
229.16019	102.1
229.19461	303.3
230.19319	103.9
231.1725	286.2
231.2131	456.0
233.15042	119.3
233.18964	128.1
233.22571	108.3
235.13371	114.3
235.16553	296.0
235.2032	34.3
236.8557	26.2
237.1073	34.0
237.15482	9.6
237.18439	459.8
237.22084	86.2
237.54123	49.2
238.21808	161.4
239.13609	86.6
239.18758	153.4
239.23792	14.1
241.19159	189.0
242.12775	230.5
242.16858	19.4
243.13191	45.5
243.16844	145.4
243.2085	267.0
244.1776	140.2
244.21129	18.5
244.57085	34.1
245.15076	273.6
245.18964	317.4
245.22307	275.3
247.13531	31.6
247.16675	21.8
247.20955	317.2
249.14775	292.9
249.17456	200.3
249.21754	247.3
249.2812	10.0
250.22141	105.5
250.29254	6.1
250.80406	53.6
251.1978	55.9
251.23857	59.5
253.07515	108.5
253.19411	345.4
254.19568	142.9
255.17075	278.8
255.20985	227.6
257.15088	125.2
257.19122	358.5
257.22556	312.4
257.45126	11.4
257.55124	21.2
259.16669	140.4
259.20581	469.0
261.17627	11.8
261.22208	174.7
261.88504	40.9
263.15823	128.6
263.1998	394.9
263.23538	96.5
263.34454	12.7
264.23581	92.0
265.21375	432.6
266.99902	178.7
269.18948	125.0
269.22589	81.9
271.17065	43.2
271.20621	271.7
271.23584	125.0
273.21332	155.1
273.25421	303.6
274.22537	175.9
274.72495	17.9
275.15457	65.4
275.20242	198.8
275.23398	534.5
275.27191	593.1
275.60425	50.0
275.7027	97.0
275.76495	39.0
277.10565	25.2
277.2171	1451.7
277.29318	164.0
277.67374	15.2
278.22168	135.9
279.18958	51.7
279.23074	599.7
279.80997	99.9
280.05048	21.0
280.23737	218.3
281.22781	137.1
281.35141	18.5
282.23135	33.3
283.05237	76.2
283.13177	21.9
283.20367	406.1
283.2374	149.4
283.83423	34.4
284.20932	16.1
285.19443	358.8
285.22	258.9
285.25565	260.9
286.21985	156.2
286.25656	20.6
287.20438	161.3
287.23697	258.2
287.27655	488.9
287.33679	17.0
288.20474	113.6
289.21646	489.7
289.24741	479.7
289.34451	14.0
289.78506	20.8
291.23016	895.5
291.26639	143.2
291.46017	5.2
291.70316	25.3
292.23004	113.8
292.29993	359.7
292.3811	5.0
293.20264	67.2
293.24585	338.0
293.30228	1744.6
293.37613	6.0
293.71088	14.7
293.88486	55.3
294.30878	133.1
294.63461	55.1
295.2038	124.6
295.23489	48.7
297.22015	259.0
297.25702	279.6
299.18283	154.3
299.20123	98.2
299.23581	506.1
299.27252	258.1
299.91205	9.0
300.24646	58.3
301.2168	660.5
301.25266	193.1
301.42892	5.0
301.68259	34.1
302.12955	20.1
302.25052	99.0
303.15262	88.3
303.19226	268.1
303.23151	549.7
303.26688	229.3
303.5524	23.9
304.2301	21.0
305.21112	482.4
305.2442	638.1
305.45123	14.0
307.18079	50.9
307.26263	539.2
309.23721	178.5
309.25485	146.0
309.33502	19.3
309.68375	12.1
310.2164	29.0
310.31265	143.1
311.23154	223.0
311.31354	600.7
313.21896	161.5
313.24869	674.1
313.28845	237.7
313.34207	12.1
314.22095	69.3
314.25974	47.0
315.22775	302.7
315.26285	327.5
316.23779	70.2
316.28613	36.7
317.22256	31.6
317.24924	629.8
317.2851	319.9
317.32666	19.2
317.35587	9.0
319.22507	417.7
319.25858	369.4
319.57135	30.0
319.93204	11.2
320.29996	38.0
321.11493	7.0
321.24039	113.3
321.2821	330.0
322.24286	22.1
322.27625	27.9
323.23273	86.3
323.27148	140.1
325.24112	42.7
326.98178	84.7
327.23685	201.9
327.26804	263.4
328.27652	40.4
329.24612	290.9
330.25021	313.0
331.22482	407.5
331.25992	479.2
331.29578	107.0
331.66476	16.2
332.263	146.9
333.19141	32.0
333.24146	217.3
333.27643	353.8
333.30853	121.9
333.94321	141.8
333.99591	8.2
334.23935	34.3
335.25735	25.0
335.28281	42.3
335.56949	42.1
335.8689	9.2
336.1181	21.1
336.21432	118.2
336.48102	43.3
337.2399	477.3
337.72864	12.0
338.23196	41.8
338.28235	84.0
339.26248	44.0
340.15573	19.9
340.28079	35.1
340.79767	94.9
341.24359	309.0
341.32678	57.1
343.26157	242.3
343.32291	5.0
345.19943	35.6
345.24295	80.8
345.27539	472.0
346.10822	23.6
346.24417	88.7
346.29224	50.0
347.25897	366.3
349.27692	179.0
349.3002	210.1
353.04208	13.4
353.29031	70.1
354.29782	90.0
355.1691	38.7
355.26218	186.6
355.33905	80.0
355.3674	34.4
357.27151	27.0
358.04517	17.0
359.25449	187.7
363.21008	144.0
363.32306	100.5
365.26016	16.0
365.31735	484.2
365.46457	7.4
366.6239	19.0
367.23813	88.4
367.26907	181.8
367.30286	188.5
367.33426	202.1
367.41003	7.1
369.30765	222.0
369.65314	21.0
370.32205	18.0
370.37677	34.2
371.28229	77.9
373.27859	40.3
373.30673	147.1
373.33417	60.4
375.30417	56.0
375.32397	160.3
377.27121	215.5
377.32803	30.6
378.28174	31.9
383.32999	1688.6
383.439	13.4
383.85611	7.6
384.29309	22.9
384.33786	242.3
384.39294	8.1
384.84393	18.5
385.30209	84.5
385.34363	124.6
386.31149	32.5
387.3266	1504.1
388.25583	53.8
388.31821	44.0
389.26645	117.0
391.28122	144.6
391.31583	38.5
391.36505	40.8
393.31366	1143.6
393.39706	10.0
393.71518	18.0
393.93591	72.6
394.2739	47.8
396.21854	174.1
397.33914	57.1
399.33282	67.1
400.95258	24.6
401.2178	86.9
401.33942	5041.3
401.68967	11.0
401.75433	11.2
401.80573	40.8
401.87967	86.0
402.02078	7.5
402.34235	761.8
402.64563	20.0
403.30661	145.9
403.35645	720.1
403.44638	6.1
403.48987	26.0
403.67325	84.3
403.74136	8.0
404.36807	44.1
404.85376	54.0
405.28772	45.3
405.3371	413.0
406.56226	10.2
407.21469	21.3
407.24487	67.1
408.75995	30.6
411.23199	64.1
411.32355	3411.9
411.46423	13.1
411.51114	43.1
411.75467	56.4
411.80438	38.3
411.92288	12.2
411.95816	19.1
412.18405	8.0
412.26794	29.4
412.29306	85.7
412.32877	384.1
412.37659	17.8
415.31415	75.7
415.84982	144.0
419.34814	563.4
420.29208	131.9
420.35193	63.4
421.32419	55.9
423.28616	50.4
428.58249	10.1
429.33612	4617.6
429.44684	18.1
429.55423	20.9
429.60782	34.7
429.64163	20.8
429.72769	19.3
429.79285	51.2
430.21286	22.3
430.27597	34.0
430.34033	407.9
432.1748	33.2
433.27783	76.4
433.37918	64.9
434.30161	79.8
437.34262	179.1
445.24207	63.5
446.85852	46.1
447.18048	42.2
447.30737	576.6
447.34433	2322.0
447.94568	24.2
448.00571	32.8
448.07315	19.3
448.30002	107.1
448.34528	359.5
448.69016	24.0
448.75647	29.7
465.24414	62.1
465.341	2761.4
465.48151	29.5
465.74088	34.0
465.94296	28.0
466.10019	6.1
466.13022	41.1
466.26059	71.7
466.33746	277.6
466.4986	100.1
466.52045	56.1
466.70319	18.5
466.78366	24.0
467.29825	88.5
467.33981	13.0
478.31308	17.1
521.66791	14.0
555.91943	16.0
661.11023	58.1
685.77771	19.2
689.06006	11.0
712.46552	32.0
746.54358	41.1
765.99103	140.9
779.6745	28.5
780.72003	111.6
784.0697	12.1
903.92432	34.0
1035.43164	23.4
1087.06421	24.2
1172.94666	41.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001VE
PEPMASS=465.358028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 102.0686; sirius atomic difference: 6C, 8H, 2F, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VE
SCANS=320
ADDUCT=[M+H]+
EXACTMASS=464.3507275315501
FORMULA=N/A
SPLASH=splash10-03fs-4897600000-50be03f23454c1af4e11
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96353	156.2
41.04027	124.8
43.01773	71.4
43.05435	691.4
43.22455	8.0
46.06607	292.3
46.09198	9.4
53.03831	61.0
55.05279	34.1
57.03551	91.8
57.07087	1229.9
67.05394	701.7
67.19919	6.1
69.06992	541.4
71.05043	212.5
71.08547	448.0
71.55399	13.9
72.0799	124.3
72.25282	62.0
79.0554	94.1
79.15737	9.6
81.07038	1022.9
81.28333	34.9
83.08691	345.3
85.02737	192.6
85.06457	746.6
85.1011	1470.0
86.1023	20.4
87.04389	187.8
89.05917	157.0
89.08724	14.1
91.05344	242.2
93.06969	490.7
93.11418	6.1
93.5105	21.7
95.08627	1675.5
95.14854	6.0
97.10059	1019.1
99.08	579.3
99.12042	18.0
99.56097	11.1
104.10605	155.1
105.06944	255.3
105.52277	37.6
107.04695	144.8
107.08497	144.0
107.11947	6.6
109.10184	402.1
109.14014	8.2
110.10542	44.2
111.04116	89.0
111.07812	180.3
111.11636	440.8
111.23807	7.0
113.05755	30.0
113.09537	1307.3
113.13511	22.0
113.15428	12.4
114.09803	267.2
115.07103	77.8
115.11826	21.1
119.08604	499.5
119.13345	7.3
119.36232	24.3
121.10032	787.8
121.14158	16.7
123.07926	319.1
123.1182	452.9
123.16096	8.1
125.06125	27.4
125.09554	342.3
125.12791	52.3
127.11113	195.2
129.06633	211.0
129.53992	33.4
131.08084	67.6
133.06241	261.6
133.10117	396.0
135.11642	433.8
135.16466	39.4
135.21362	18.0
135.40082	31.8
137.06146	271.9
137.09656	302.1
137.13245	268.1
137.16553	7.1
138.1373	255.3
138.17711	17.0
139.11079	472.9
139.26675	6.2
139.76776	13.0
141.12564	208.5
141.75021	7.6
144.46196	23.0
145.09828	490.4
145.14076	16.6
146.10294	86.5
147.11516	304.2
149.09561	154.9
149.13214	433.9
151.11104	432.6
151.14813	293.7
153.07001	128.0
153.08897	582.5
153.12354	206.3
154.1304	79.4
155.08603	66.0
155.10284	223.5
155.14183	276.1
155.18774	12.6
156.11005	114.1
157.101	428.8
157.14972	13.1
157.59045	28.1
159.07841	78.2
159.11711	534.3
161.09242	33.8
161.13316	479.3
161.18173	12.1
161.33836	7.9
161.5731	40.6
163.10913	36.7
163.14882	200.9
164.14815	86.5
164.18077	5.1
165.08971	237.1
165.12688	297.1
165.16489	188.8
167.10425	31.9
168.10719	48.5
168.14073	235.7
168.20644	5.3
169.09726	119.9
169.15936	83.6
170.00185	68.0
171.11765	159.6
171.1348	131.0
171.5453	16.6
173.13196	505.5
173.33171	14.0
173.72569	31.9
175.14944	528.9
175.44919	30.2
177.12495	48.1
177.51379	15.0
178.09412	232.0
178.16756	38.2
179.10349	183.6
179.13557	34.3
179.18118	47.0
181.11809	46.2
181.15594	101.7
183.11688	428.0
184.07425	294.3
184.13039	8.1
185.1331	413.0
187.11246	89.3
187.14594	411.5
188.15402	13.2
189.12665	872.6
189.16452	494.7
191.10391	117.2
191.14096	204.2
191.17645	132.1
193.12646	120.6
193.16028	219.2
193.19011	36.1
194.16534	90.2
195.13734	325.6
195.17334	130.1
197.13029	320.2
199.10834	30.1
199.14934	103.2
200.15317	231.4
200.19972	8.1
200.50443	19.7
201.12416	142.0
201.16057	284.2
201.31831	95.3
203.14056	470.4
203.17792	41.6
203.34076	8.2
204.18053	61.6
205.11768	156.5
205.15709	300.4
205.19337	205.3
205.2549	33.4
207.13847	177.7
207.17189	173.6
208.14667	160.4
208.2009	8.6
209.15378	162.1
211.14822	118.3
211.16325	149.1
211.40051	8.8
212.11404	11.0
213.12433	93.3
213.16139	128.0
215.1369	244.9
215.17903	321.9
215.22755	7.2
216.16473	5.6
216.62259	17.0
217.12061	61.4
217.16043	207.6
217.1946	278.3
217.26285	5.0
218.15662	75.9
219.13797	160.0
220.07872	23.7
221.15144	487.7
221.18388	98.0
221.2173	94.1
221.35178	31.2
223.16908	322.5
223.20287	377.1
223.40591	12.7
225.04077	165.4
225.16478	182.3
227.13734	32.5
227.17691	174.8
227.34702	7.0
227.73596	25.1
228.14821	64.8
229.11696	24.7
229.1552	201.3
229.1915	368.1
230.01849	21.0
230.1976	29.4
231.17502	360.5
231.20837	308.2
233.15562	97.6
233.1884	77.0
235.13231	229.0
235.16577	266.0
235.20076	114.1
235.76056	54.7
236.16121	34.9
237.17943	193.2
238.18428	71.4
239.07932	50.8
239.1748	249.1
239.22842	97.3
240.16949	68.6
241.19223	98.1
242.19334	97.5
243.08427	16.9
243.17419	341.4
243.20561	103.1
243.25729	8.1
244.02538	17.9
245.14729	169.0
245.19106	293.1
245.22661	190.2
247.17221	61.3
247.20511	190.9
247.44064	10.0
249.15881	266.0
249.18091	186.2
249.21123	19.0
249.26057	15.2
250.65131	36.6
251.11653	22.2
251.20221	202.1
252.18401	32.3
253.16026	80.0
254.62372	23.7
255.03651	139.1
255.09068	5.2
255.21123	411.5
255.61955	47.0
257.18723	361.9
259.16144	59.7
259.20404	191.1
259.23776	157.3
259.6546	230.0
259.72421	11.2
261.14948	119.8
261.17938	204.3
261.22211	219.8
261.25531	214.0
262.1441	66.3
263.15829	95.0
263.20444	324.4
263.23651	206.2
263.27264	71.9
264.19983	119.9
265.17169	281.9
265.20993	296.2
265.87247	44.1
266.21564	172.7
266.99509	45.1
267.02167	120.8
267.17429	21.2
268.09464	29.1
269.2309	71.7
270.89758	17.0
271.20346	284.1
271.24011	153.1
272.20187	96.0
273.18726	190.4
273.25873	179.4
273.96841	22.0
275.20023	152.3
275.23517	218.8
275.32852	13.0
275.61136	13.0
275.64197	28.3
275.89432	35.0
276.24506	67.8
276.28146	5.0
277.09131	40.2
277.1785	47.0
277.2186	750.3
277.47382	47.0
277.54785	20.9
278.1423	55.7
279.0979	62.0
279.23352	298.0
279.28375	9.0
279.67035	15.2
280.09216	25.0
280.21017	67.8
281.18988	113.1
281.22394	434.0
281.27527	92.0
282.23099	186.3
282.2764	182.6
282.33441	6.5
283.04477	72.0
283.20273	182.4
283.23877	162.5
284.21268	21.0
285.18033	57.3
285.21805	365.3
285.25516	221.5
286.73694	10.1
287.04312	19.0
287.19391	239.6
287.23438	326.4
287.27042	52.2
287.69748	12.0
289.21942	410.0
289.25693	205.2
289.29431	12.2
291.19727	183.1
291.23236	409.9
291.30087	5.0
291.39001	14.0
291.44333	9.0
292.85071	147.5
293.24066	350.3
293.30893	7.2
295.11911	47.8
295.20773	165.5
295.24323	88.1
297.09863	50.2
297.21841	198.7
297.25903	92.8
297.29642	27.0
299.203	93.1
299.23471	1250.4
299.27069	488.2
299.70551	21.2
299.94656	27.0
300.22971	32.6
301.12906	55.4
301.19147	293.7
301.21631	1468.1
301.24524	463.4
301.31488	7.0
301.71384	14.3
301.88904	10.2
302.00549	66.0
302.25616	79.3
302.28265	102.4
303.19189	157.2
303.23151	318.7
303.26587	136.8
304.15317	96.2
304.1955	30.0
305.21515	229.1
305.24875	405.2
305.67114	19.2
307.22568	131.5
307.26541	492.1
309.25674	190.1
309.8071	20.2
311.23596	158.0
311.27039	33.1
312.03314	31.4
312.24194	46.0
313.21878	94.1
313.25128	614.2
313.54407	24.5
314.21143	32.2
315.09805	8.4
315.23212	760.9
315.31189	5.1
315.62866	33.3
315.99057	67.2
316.13959	21.3
316.23843	319.0
316.58054	40.4
317.24838	1551.8
317.35059	6.1
318.25046	65.6
319.22958	389.3
319.29282	10.0
319.3291	5.3
321.21582	32.9
321.24124	129.5
321.27704	267.5
321.49634	17.3
322.37613	23.2
322.58841	107.1
323.24045	164.3
323.26227	97.9
324.43652	92.2
327.26163	279.5
327.30249	78.0
328.23151	103.2
328.26639	99.1
329.24829	152.8
329.27945	67.3
331.22232	68.2
331.26398	710.4
331.32843	59.2
332.22186	24.0
333.23911	482.8
333.56696	7.2
333.66992	6.4
334.2478	87.3
335.24994	103.6
335.29007	416.9
335.34973	9.2
337.17679	117.5
337.23755	294.3
337.29315	25.0
338.23401	116.2
338.30289	6.2
338.93625	21.0
340.80966	133.5
341.24631	135.0
341.31766	177.0
341.37323	9.1
342.24939	132.7
343.26682	95.3
345.2706	95.1
345.42688	8.0
345.89865	33.3
346.23526	28.4
347.16119	8.0
347.33011	31.4
348.29715	90.0
349.17938	71.0
349.19373	49.7
349.27975	188.5
350.17419	25.2
351.25262	283.7
351.30118	302.0
352.46985	24.7
353.23285	42.2
355.26559	290.5
356.30096	72.4
357.06577	9.1
357.27701	33.2
357.63864	11.2
359.12646	32.6
359.28925	77.6
360.10318	22.2
360.26193	98.5
363.24658	40.9
365.28665	252.9
365.3107	238.3
365.87326	26.8
367.23175	47.3
369.27969	139.3
369.31213	374.3
370.31482	140.0
370.40378	5.2
371.33429	166.4
373.25677	83.1
373.2746	62.3
373.30908	60.7
375.31238	18.1
375.80441	45.4
377.27148	138.5
383.12241	61.7
383.32535	696.2
384.32431	57.8
384.82721	51.1
385.31003	273.0
385.38358	8.0
387.32401	747.8
387.39328	10.0
387.65793	11.9
387.71506	10.0
387.90659	9.2
388.14655	19.0
388.33282	106.1
389.23013	56.1
389.27731	53.1
391.13321	77.4
393.31281	983.7
393.45554	23.8
394.31647	34.1
395.27011	41.7
401.21341	27.8
401.29883	96.1
401.33963	824.5
401.5799	30.7
402.2916	94.5
402.34393	79.1
402.57904	31.6
402.74112	40.1
403.28159	41.0
403.31635	143.5
403.34766	217.2
403.46347	6.0
405.18686	99.4
405.21866	41.1
405.33286	165.2
406.24335	165.3
406.42368	30.0
407.2326	176.6
409.90131	8.0
411.32663	4822.0
411.40649	29.8
411.75684	15.1
412.32834	414.0
412.41281	5.1
412.84262	69.2
417.33517	132.5
419.27509	13.2
419.34732	300.3
419.72488	9.0
420.34521	36.6
421.33014	53.0
424.23123	61.5
425.13428	10.4
425.21661	31.4
427.83731	42.9
429.33521	4627.1
429.41888	41.1
429.52744	13.3
429.67917	28.0
429.7291	29.8
429.76205	22.1
429.793	35.2
430.01071	103.1
430.16678	15.3
430.34009	665.1
430.44727	23.0
431.34659	80.0
433.26675	82.2
433.35611	52.3
440.9104	110.0
447.22156	32.0
447.34406	1862.1
447.57339	66.5
447.63205	6.2
447.69092	6.2
447.92224	34.2
448.02188	9.1
448.31046	93.4
448.34827	169.8
449.47113	71.5
463.3251	56.6
465.05005	15.1
465.11908	54.1
465.20184	93.9
465.25229	75.2
465.34528	577.9
465.58105	13.2
465.93103	92.4
466.10959	21.1
466.17932	41.8
466.32065	440.5
467.34793	83.7
530.25433	16.2
555.05493	11.0
619.68231	18.0
686.44116	19.0
727.07355	7.0
747.46539	205.8
747.59247	13.2
934.41486	13.3
1060.79004	15.0
1084.88037	25.0
1107.20386	12.0
1133.40442	37.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001VF
PEPMASS=465.358114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 102.0687; sirius atomic difference: 6C, 8H, 2F, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VF
SCANS=321
ADDUCT=[M+H]+
EXACTMASS=464.350813606771
FORMULA=N/A
SPLASH=splash10-0gxt-3795500000-88535a3ea1725cb17a01
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
28.84397	213.1
28.86407	8.3
38.96359	118.1
43.01839	142.4
43.0549	849.8
45.03444	121.9
45.5468	31.0
46.0651	228.1
55.05531	578.2
57.07009	795.8
57.09713	10.1
67.05434	630.2
69.06996	663.7
71.04786	71.1
71.08626	741.3
71.34384	24.6
71.39049	19.0
72.08109	469.6
79.05473	469.2
79.09028	12.0
79.46054	35.2
81.07021	1035.7
81.15897	28.4
83.08524	644.2
84.20913	14.8
85.06299	228.1
85.10056	1575.0
85.1608	29.2
85.41526	61.4
87.04299	247.2
87.08033	6.0
88.81357	63.7
91.05379	686.4
91.08118	41.2
91.41724	7.0
93.07009	424.0
95.08555	1661.0
97.06387	413.9
97.10003	366.4
97.15353	8.0
99.04292	196.1
99.08009	861.4
99.21117	25.2
100.49998	19.3
103.21291	8.0
105.06896	515.7
105.52569	20.0
106.07041	140.2
107.04801	190.0
107.08696	537.4
107.15603	53.3
109.06387	73.3
109.10206	1051.9
110.10355	205.4
111.08073	204.0
111.11414	125.6
111.28303	36.5
111.32343	31.3
111.78539	31.0
113.09624	1545.8
113.46349	29.8
114.09874	333.0
114.13657	123.3
115.07384	14.2
117.06822	31.4
119.08548	843.6
120.37128	46.3
121.06296	141.1
121.10046	519.3
122.06889	414.9
122.12525	10.4
123.07932	263.5
123.11661	226.9
123.78316	11.0
125.05891	396.0
125.09665	562.5
125.13485	179.0
125.17996	5.2
127.05392	37.4
127.07498	109.2
127.10822	76.1
127.22115	6.5
129.07013	174.3
131.08517	673.5
131.13106	19.2
131.44279	10.1
131.46278	51.2
131.83382	25.3
133.10124	839.8
133.18742	14.9
133.23102	35.0
135.07974	400.4
135.11555	845.8
137.09514	227.4
137.1321	280.9
138.29271	46.2
139.07208	367.1
139.11189	118.2
141.06683	84.7
141.08339	22.0
141.38113	35.8
143.08286	119.4
144.08461	44.2
144.10114	16.5
145.08136	65.6
146.10175	96.4
147.07744	165.0
147.11736	189.3
149.09622	233.0
149.13185	292.9
150.09482	145.7
150.13492	6.4
150.59569	25.2
151.02269	33.3
151.0752	44.4
151.11151	792.3
151.14787	375.6
153.08871	197.6
153.12448	186.8
155.06689	99.7
155.08699	40.5
155.10451	140.0
155.13922	126.6
157.08481	171.3
157.09958	183.8
159.11606	451.7
159.15932	5.5
160.40875	13.0
161.13403	719.7
163.07399	224.7
163.10799	159.0
163.14813	474.2
164.15033	68.9
165.12703	136.6
165.16258	143.4
166.13014	242.6
166.19992	6.0
167.07594	23.1
167.10483	354.3
167.16158	35.2
168.1123	153.4
169.09306	171.8
169.12283	518.1
169.15215	88.5
170.00562	33.4
171.09692	165.4
171.11511	349.3
171.16306	5.0
172.11638	73.6
173.09451	137.6
173.13274	626.3
173.19427	6.2
174.83676	31.2
175.11162	138.4
175.14713	1095.3
175.20883	8.3
175.47018	12.7
175.53636	22.1
176.14937	34.3
177.12462	141.1
177.16142	190.7
177.32814	49.1
178.09348	25.0
179.10686	60.0
179.14249	216.6
179.84584	21.0
180.18332	10.0
181.12178	149.3
183.09961	344.6
183.11736	335.0
185.13136	574.8
185.32629	10.1
187.11197	296.1
187.14627	727.3
188.11809	121.1
188.15472	221.6
189.12596	428.1
189.16086	640.8
189.26814	8.4
190.16612	200.7
191.10271	110.4
191.13863	71.5
191.17897	285.2
191.22871	6.0
191.58955	12.2
192.14348	37.1
193.10045	33.6
193.12712	74.8
193.1601	1134.6
193.1925	594.7
193.24896	19.1
194.99031	91.2
195.12764	272.4
195.16803	46.0
196.117	41.3
196.14099	23.4
197.13017	157.4
197.1795	22.6
198.12817	16.0
199.12959	169.6
199.60429	28.1
200.15276	30.7
201.12769	308.8
201.16356	275.7
201.46541	25.3
202.16234	28.1
203.14359	223.1
203.17923	437.4
203.36227	94.6
204.14282	66.0
205.12276	44.8
205.15958	649.6
205.19141	85.3
207.13779	337.0
207.17734	371.3
207.21643	94.8
208.93262	118.1
209.12924	45.3
209.15607	282.9
209.18613	214.5
209.88643	13.6
210.19356	85.6
211.15004	486.1
213.1627	596.1
213.20691	17.3
214.16502	205.6
214.22371	8.0
215.14285	155.6
215.17845	922.7
215.23668	12.6
215.55954	28.1
216.14494	157.1
216.18181	187.1
216.42331	208.1
217.15793	479.7
217.19563	226.4
217.26614	38.7
219.13657	76.7
219.17343	401.0
219.20952	110.7
220.06349	135.9
221.15366	801.1
221.18848	200.0
222.00015	12.9
222.15489	37.7
222.29018	48.7
223.03139	29.3
223.12944	197.0
223.16817	792.5
223.34309	9.0
223.53084	13.8
224.17322	87.6
225.12607	94.6
225.41632	16.1
226.93675	17.2
227.11124	147.0
227.14091	87.9
227.17859	224.4
227.22122	22.1
229.11917	261.0
229.15591	263.2
229.19278	469.6
231.13605	122.3
231.17264	230.1
231.21111	192.5
232.18095	83.0
233.15015	217.9
233.18805	257.2
233.2283	332.6
235.07465	103.8
235.17282	123.4
235.20155	52.2
237.04124	335.6
237.10236	15.1
237.16034	115.7
237.18257	655.7
237.37056	33.6
238.18338	172.6
238.24547	7.0
239.15892	268.1
239.17899	195.1
239.22798	6.0
239.57298	93.9
239.71231	16.0
240.14638	143.7
240.18526	39.8
241.14935	68.6
241.19565	548.6
241.25299	12.1
241.49388	65.3
243.1722	495.1
243.20876	325.6
243.27342	6.1
245.15504	44.9
245.18727	143.1
247.17096	528.8
247.20303	360.8
248.17447	48.3
249.18367	454.4
249.24718	5.1
249.37794	48.8
249.91933	44.7
250.18915	53.0
251.19785	309.1
253.15785	73.1
253.19092	177.0
254.19893	164.2
255.17157	514.4
255.21188	729.6
255.48161	26.6
255.75769	15.8
256.20862	167.0
257.15128	118.2
257.19128	320.9
257.22549	61.2
257.83795	41.3
258.15265	26.1
259.1665	174.7
259.20529	267.9
259.23657	224.8
260.17102	16.2
260.21338	101.5
261.18295	424.3
261.21799	185.8
261.91318	28.2
262.22803	30.2
263.17181	313.8
263.19571	544.9
263.25394	31.0
263.88062	15.1
264.03882	17.1
265.19519	261.1
265.21402	316.9
265.70844	14.0
266.19772	145.2
267.15588	17.4
267.21262	211.2
268.38327	18.9
268.41336	15.4
268.95663	44.7
269.08981	39.4
269.18546	148.8
269.22476	501.9
271.16354	110.5
271.20224	272.1
271.24023	360.1
272.24002	109.8
273.18411	460.4
274.22214	73.0
275.06458	104.4
275.16171	121.8
275.1799	195.2
275.20148	638.5
275.23801	232.7
275.26959	107.5
277.08926	46.0
277.21417	453.4
277.25354	60.0
278.21173	45.4
279.10141	270.0
279.21274	205.2
279.23337	659.9
279.73087	40.2
280.10214	16.7
280.23187	45.7
280.96637	50.2
281.04712	21.0
281.11462	87.9
281.19342	60.2
281.22711	310.1
281.74103	8.1
282.05933	41.6
283.05359	143.7
283.20651	692.2
283.23917	397.3
283.30234	12.0
283.54822	21.0
285.1835	245.4
285.22119	311.5
285.25558	418.0
285.41931	20.0
285.55847	18.5
287.19589	171.7
287.25693	172.6
288.19452	59.3
288.23447	24.0
289.21631	725.3
289.25247	298.7
289.43549	12.9
289.8071	35.0
289.9678	42.4
290.22256	137.1
291.22842	533.8
291.26645	176.8
291.85324	44.4
292.22955	99.4
293.20746	168.6
293.24768	204.1
294.23297	62.7
294.57358	101.1
295.23923	515.4
295.3031	7.0
295.33893	5.0
297.21835	163.1
297.25534	287.0
297.30243	7.0
297.75531	20.5
298.04041	13.0
299.20056	216.1
299.23679	1428.1
301.21527	1601.1
301.25058	380.4
301.5683	16.7
302.21411	152.4
303.19376	99.3
303.23151	714.1
303.80197	33.8
304.88794	16.7
305.17935	64.9
305.22238	210.4
305.24686	108.3
305.65292	22.0
306.25003	103.6
307.22736	216.3
307.25876	466.1
307.31842	16.0
307.60986	194.2
308.22653	105.1
309.12955	47.9
309.22086	155.8
309.25455	194.1
309.72525	19.8
311.23376	185.7
311.30106	7.4
313.21893	316.6
313.25204	771.8
314.25397	35.1
315.23123	713.3
315.26535	200.9
315.7626	32.3
316.22958	121.2
317.17572	23.2
317.20508	45.8
317.24716	1503.9
317.285	393.6
317.44379	83.0
317.59985	18.2
317.92081	40.0
318.25024	184.0
318.28198	128.9
319.2301	512.6
319.26199	523.0
319.34253	15.0
321.24081	98.0
321.27652	174.9
321.85049	6.2
323.20703	13.0
323.23862	199.1
325.24435	82.0
325.26004	67.4
326.27795	47.1
327.23172	252.2
327.26608	326.7
327.3371	7.6
327.71158	20.5
327.76825	18.0
328.22992	307.1
328.29654	16.3
329.19278	53.4
329.2504	309.1
329.50821	26.5
329.79034	21.3
330.24915	113.6
331.17682	54.3
331.22766	95.9
331.26154	792.5
331.29654	163.8
331.33716	19.6
331.43002	65.0
331.65796	41.4
332.26511	169.3
332.30438	20.0
333.2319	135.1
333.27719	174.4
334.23907	129.4
334.28571	65.4
334.50766	13.0
335.22675	19.0
335.25424	187.0
335.2912	343.0
335.84882	105.2
336.26538	9.0
337.08304	34.1
337.23468	113.5
337.24835	71.0
337.28409	111.6
339.21841	26.3
339.26456	115.6
339.29453	134.3
340.15158	22.1
341.19357	11.0
341.24774	201.6
341.28082	75.4
343.16385	27.2
343.26505	209.2
344.07758	18.8
345.23978	65.1
345.27649	512.2
345.48383	11.6
346.28046	19.2
347.26413	169.8
349.20319	29.6
349.28745	178.3
349.37369	8.1
349.875	28.0
350.23688	82.8
350.26596	241.1
351.18192	54.1
351.25821	87.5
351.29443	222.3
351.36703	9.0
351.54172	17.0
354.25424	275.0
355.25793	121.4
355.32217	272.9
355.39301	7.1
355.50497	35.8
356.25977	100.1
357.27917	161.2
359.24634	84.2
359.29785	53.0
361.27087	178.0
363.25458	31.9
363.28067	73.7
364.64371	23.0
365.32272	207.3
367.32382	137.1
369.27454	140.4
369.3114	335.2
370.2771	93.3
370.31674	13.1
370.85229	23.3
371.28879	114.4
371.84882	17.8
373.27371	89.0
375.13724	30.0
375.31064	191.3
376.25204	35.2
377.20795	62.0
377.26654	322.1
377.47128	17.1
379.27744	27.4
382.4895	138.6
383.29636	141.9
383.33307	376.0
383.43115	23.7
383.87631	26.4
383.97171	22.0
385.31412	251.1
385.34271	84.2
387.27078	103.3
387.32437	962.4
387.40012	9.0
387.42749	18.5
387.4628	5.3
387.54092	19.6
387.80359	42.7
388.32471	32.9
388.47397	6.2
389.2438	116.2
389.32126	70.0
390.11517	82.0
393.24698	53.0
393.31384	1256.2
393.65891	68.6
394.31635	156.0
394.84354	9.8
397.1636	47.9
399.31805	14.2
401.33908	1981.5
401.41388	18.1
401.5549	24.2
402.34708	271.0
402.72256	29.6
403.32144	66.7
403.36526	45.7
404.35718	25.3
405.30643	103.9
405.33408	351.3
405.3624	198.6
406.19928	22.1
407.24899	161.5
409.03577	19.4
411.21548	57.2
411.32513	4447.8
411.62112	37.3
411.91364	51.5
412.07706	31.0
412.17865	46.1
412.28708	174.4
412.32288	566.4
412.58112	10.0
413.34433	5.1
413.50137	8.2
414.29248	31.2
415.32635	20.2
418.332	190.5
418.38654	15.1
419.31915	74.1
419.34854	243.4
419.41144	10.0
421.28665	18.1
426.50607	19.4
426.54816	63.6
428.83548	23.1
429.27554	41.0
429.33676	6349.1
429.4274	24.0
429.54218	38.3
429.58548	5.0
429.70117	29.0
429.88626	38.6
429.94589	48.0
429.96921	29.2
430.01654	7.0
430.09012	22.1
430.1683	21.2
430.33911	693.4
430.84869	29.8
431.19769	20.7
433.20465	50.0
433.32669	106.2
436.98343	29.1
447.34558	3949.5
447.49939	5.0
447.52982	63.7
447.83844	40.0
447.93381	39.7
448.10788	106.8
448.147	36.0
448.18951	119.7
448.34552	93.0
448.90707	63.1
450.25754	47.7
451.24884	42.3
464.7995	111.9
464.8642	8.0
465.18823	98.0
465.20911	81.0
465.34787	1234.8
465.65915	7.1
465.95941	19.0
466.19968	26.8
466.29364	134.4
466.34851	52.7
466.52258	15.0
482.83203	17.5
487.2951	24.4
503.89954	77.8
505.34979	156.9
522.35559	166.3
522.42334	13.3
522.45667	10.0
539.06451	17.2
550.98511	130.8
593.30627	55.6
631.91278	67.2
657.72382	51.2
658.25116	20.0
695.34875	34.2
715.99481	41.1
742.28412	14.3
748.57556	86.3
793.7821	13.1
823.07043	125.0
824.71228	8.3
968.22723	138.8
1011.4588	31.3
1151.61072	78.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001VG
PEPMASS=465.358443
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 102.069; sirius atomic difference: 5C, 10H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VG
SCANS=322
ADDUCT=[M+H]+
EXACTMASS=464.351142518446
FORMULA=N/A
SPLASH=splash10-03fr-5987600000-f268d9e3ea180a9e16ee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03806	234.0
43.05423	750.3
43.4192	42.1
45.03257	144.3
45.06124	5.2
55.05443	108.7
55.44245	12.2
57.03223	141.6
57.07032	440.2
57.10455	12.1
57.11261	20.0
67.05511	400.0
67.09081	7.0
68.05517	56.6
69.06964	808.8
71.05064	165.6
71.08551	553.0
71.10957	33.4
72.07777	37.6
77.03796	176.0
81.06873	314.7
81.22794	34.3
83.08504	1014.9
83.13499	10.0
85.06441	498.4
85.10118	491.2
87.04626	257.8
87.29835	28.0
91.05394	246.7
91.08192	23.2
91.09663	9.7
93.06793	130.3
95.05043	390.0
95.08556	717.0
95.12946	8.1
95.33408	18.4
96.08846	259.7
96.12786	11.0
97.09861	17.2
99.07995	416.0
99.1172	14.1
105.06786	201.4
106.07299	132.0
107.04698	89.1
107.08261	45.8
109.10077	1254.1
109.13938	26.0
110.10505	69.4
111.07677	122.1
111.11554	408.7
111.16457	5.0
113.09515	852.4
113.13852	13.2
113.28329	28.7
115.03843	92.1
117.07221	15.4
119.08411	37.9
120.08575	112.0
121.02598	110.6
121.0612	99.7
121.09848	65.6
123.1149	293.1
125.05949	227.0
125.10957	9.3
125.18946	27.2
125.28185	13.2
125.56052	60.4
127.11359	288.0
129.07053	234.2
129.08955	97.2
129.11984	15.2
131.0843	48.5
133.10043	543.1
135.07788	390.9
137.06004	212.4
137.09633	246.3
137.13304	57.9
139.11032	36.1
141.06982	282.6
141.12498	267.7
141.17744	6.1
141.77693	17.4
142.07571	152.2
142.1001	23.0
142.12642	51.0
143.06766	89.1
143.0825	107.0
143.11754	6.1
145.17172	23.2
145.29535	7.4
147.07907	38.3
147.11536	691.8
149.09552	60.6
149.1338	255.9
149.15854	38.0
149.20074	9.0
151.11078	61.1
151.14536	213.8
152.98364	154.5
153.01811	9.2
154.09195	99.4
154.94958	95.6
156.12682	28.1
157.09814	293.7
157.12386	103.2
159.11464	165.9
161.13086	112.9
161.70276	34.9
161.97987	68.1
162.12996	40.3
163.10977	76.9
163.14717	120.3
165.0912	153.3
165.12447	251.7
166.12831	120.0
166.16322	96.3
171.11877	148.2
173.13019	351.0
174.02463	22.7
174.99854	86.9
175.14711	408.5
176.15237	178.1
176.20428	8.3
177.12849	229.5
177.15958	44.4
177.46252	48.0
179.10316	453.0
179.14349	366.6
179.17462	198.7
179.22734	9.0
181.11343	66.5
183.03421	236.4
183.08409	15.0
185.12953	245.0
187.11136	125.5
187.1468	304.4
188.11499	25.2
188.68338	12.4
189.1235	209.0
189.16641	115.1
191.18042	37.1
191.66458	22.9
193.04761	187.3
193.1192	166.9
193.16	335.5
197.12828	67.5
197.15091	51.3
197.19582	14.3
199.15132	71.6
199.54993	45.3
201.09047	52.0
201.12469	139.2
201.1624	509.8
203.14273	146.8
203.17697	261.1
203.31573	25.1
205.1188	95.0
205.15996	172.1
205.19847	99.8
205.77266	8.2
207.06207	22.8
207.13396	106.9
207.17717	124.1
207.20694	40.0
207.54738	16.0
209.02643	97.2
209.14906	213.5
209.18571	45.4
211.15691	118.7
212.14159	25.1
213.12869	212.7
213.15617	57.2
215.10399	10.6
215.13739	170.8
215.17084	30.6
217.15814	397.5
217.20102	29.0
217.8954	169.1
217.94011	8.0
218.16101	78.4
219.0668	84.4
219.16698	182.2
219.21294	54.4
221.15454	274.4
221.1904	131.7
222.15819	41.8
223.06223	112.4
223.14578	51.5
223.16589	39.3
223.30116	32.2
225.15912	209.2
226.93915	175.0
229.15118	55.8
229.19337	114.2
230.05482	95.1
231.16937	16.3
231.20555	106.0
233.15166	138.1
234.15219	263.6
235.16789	44.1
237.18411	155.1
239.17467	147.8
241.18832	241.2
241.25156	9.6
243.17351	167.0
244.17456	13.0
244.19617	12.2
245.1487	97.1
245.18922	55.6
245.22778	136.3
245.76375	39.1
247.16173	18.9
247.20929	61.9
249.15138	121.5
249.18221	219.8
250.18311	44.4
250.98116	7.0
251.16353	88.7
251.1987	84.8
251.24017	8.0
254.1772	91.4
254.9592	118.3
255.1721	102.7
255.20569	141.2
255.25235	5.6
256.17654	103.5
257.21561	9.2
259.20132	225.3
259.24292	67.0
261.17529	26.0
261.24872	35.0
262.18878	75.1
263.20175	263.1
264.20679	17.3
265.15277	17.0
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265.21869	389.0
265.24564	256.1
266.08087	105.1
269.22986	130.4
269.32547	11.1
271.19977	161.3
271.2446	82.7
273.18127	75.1
273.21964	68.3
273.30072	15.3
273.73782	18.5
273.83569	12.0
274.24106	97.8
275.06586	45.0
275.15936	154.8
275.20172	115.2
277.10437	33.6
277.21539	113.6
277.25388	95.9
279.23178	314.1
281.0412	43.3
281.18152	74.5
281.2244	144.9
282.2514	95.4
283.20041	211.4
283.3692	217.9
283.41269	25.6
284.04199	85.1
284.20987	53.0
285.2551	283.1
286.26407	106.9
287.1955	48.2
287.22824	53.5
288.22858	43.0
289.21552	163.0
289.25208	248.0
290.25613	108.6
291.22513	242.1
291.26578	24.6
292.23636	146.4
292.25854	162.3
293.18042	50.2
293.24219	178.2
295.24173	49.8
297.21649	311.8
297.29596	6.0
299.19461	276.0
299.23212	218.4
299.26663	169.6
300.28748	23.8
301.21829	909.9
301.24899	275.1
301.41144	14.2
301.48776	5.1
302.22122	102.1
303.22546	112.0
304.26764	53.1
305.21805	61.1
305.24301	422.0
307.18839	61.7
307.224	135.2
307.26526	120.6
307.62433	11.6
309.21802	32.9
309.25568	133.3
309.29269	14.4
311.23914	112.9
313.21463	221.0
313.25064	683.1
313.34338	7.0
314.2186	86.5
314.24188	27.0
315.22995	387.3
315.26514	76.8
316.22891	72.7
317.20926	218.7
317.24646	741.3
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319.22293	195.8
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319.29242	133.0
320.2247	65.3
320.25467	49.6
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321.86444	8.4
323.23346	19.3
325.16098	62.1
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327.26776	226.8
327.3024	176.3
327.35226	37.1
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329.21582	15.2
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331.22461	83.4
331.26227	169.3
332.29724	157.3
333.24362	143.2
333.28696	14.4
333.51031	5.3
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335.29581	103.2
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338.23825	50.0
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341.24939	343.6
341.2868	119.2
341.32153	27.0
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345.24707	76.6
345.27563	89.7
345.88815	25.5
347.27905	71.8
347.65979	15.0
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355.26126	58.0
357.05582	23.6
357.28003	85.9
360.14294	24.2
363.23917	129.0
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363.35666	6.1
365.31851	226.1
369.31689	190.5
371.71634	26.0
375.29761	97.5
375.93567	39.3
383.32883	87.0
383.78909	86.8
384.33218	77.1
385.30057	123.6
385.34018	87.6
385.57419	30.8
387.3269	527.4
388.32434	42.7
390.12164	14.0
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393.31415	560.6
394.31241	234.2
394.95221	59.3
397.27975	83.9
401.33929	869.1
401.42929	5.2
401.54425	23.2
402.35278	133.3
403.28275	165.6
405.07181	53.0
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406.1611	31.7
406.21429	14.0
407.25446	40.8
409.25323	42.0
411.3251	3084.7
411.40579	82.8
411.95047	46.0
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412.07944	8.1
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416.85101	27.0
419.35248	122.0
420.3439	82.2
425.2067	61.3
429.25513	88.8
429.33612	2670.5
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430.19232	81.6
430.28424	32.6
430.34265	395.5
431.33826	29.4
445.94235	30.2
447.34433	1429.9
448.34708	319.3
448.82428	28.3
465.16376	181.7
465.20831	138.1
465.28375	198.0
465.34995	419.6
466.28473	79.3
466.34094	137.1
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506.44461	22.2
539.0799	33.3
578.64539	11.8
594.32379	33.2
616.93195	40.8
707.32727	35.6
737.49786	36.3
827.52216	102.1
870.92999	91.1
1171.18665	23.2
1190.24744	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001VH
PEPMASS=467.377353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 104.088; sirius atomic difference: 5C, 12H, 2O; buddy atomic difference: 5C, 12H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VH
SCANS=323
ADDUCT=[M+H]+
EXACTMASS=466.37005312
FORMULA=N/A
SPLASH=splash10-02vj-0345900000-d7b5fbd553ad5552cec8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.10217	37.0
97.06257	35.0
99.08017	35.0
121.09777	38.0
130.08253	38.0
133.10265	69.0
141.98422	29.0
142.13268	40.0
150.13185	34.0
151.11078	58.0
153.12509	38.0
153.34547	23.0
156.94855	33.0
157.07394	41.0
157.09929	28.0
159.9866	35.0
162.9006	29.0
165.0941	49.0
165.13086	28.0
169.11342	42.0
181.11948	25.0
182.93425	18.0
187.15065	25.0
189.15862	25.0
191.1445	95.0
191.1819	38.0
193.16331	48.0
195.17181	34.0
202.17015	33.0
207.16666	33.0
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221.1412	24.0
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223.17442	51.0
224.15558	38.0
227.03465	32.0
230.19682	20.0
233.14903	21.0
233.18391	32.0
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235.20262	33.0
239.16095	33.0
243.20509	34.0
249.21873	26.0
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259.20554	51.0
261.19031	66.0
263.23917	30.0
270.19547	37.0
277.22681	25.0
279.23312	50.0
282.24234	42.0
283.21384	32.0
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285.25253	55.0
286.22409	32.0
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288.21405	31.0
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291.23099	24.0
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299.24933	32.0
300.19495	33.0
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311.2262	29.0
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315.22855	26.0
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333.2475	21.0
334.28134	39.0
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335.25571	27.0
336.26871	25.0
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END IONS

BEGIN IONS
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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VI
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BEGIN IONS
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PEPMASS=471.344842
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 108.0554; sirius atomic difference: 7C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VJ
SCANS=325
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EXACTMASS=470.33754206
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 108.0581; sirius atomic difference: 1C, 8H, 4N, 2O; buddy atomic difference: 7C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VK
SCANS=326
ADDUCT=[M+H]+
EXACTMASS=470.34016868
FORMULA=N/A
SPLASH=splash10-00xr-0563900000-a00e2a646b4b99ece800
MS2_EXPLAINED_INTENSITY=N/A
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END IONS

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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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END IONS

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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 112.0519; sirius atomic difference: 1C, 8H, 2N, 4O; buddy atomic difference: 6C, 8H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001VN
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SCANS=329
ADDUCT=[M+H]+
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SPLASH=splash10-0ab9-0542900000-87dbc19e2e1c2bf5573a
MS2_EXPLAINED_INTENSITY=N/A
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656.03345	21.0
END IONS

BEGIN IONS
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PEPMASS=476.405579
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 113.1162; sirius atomic difference: 7C, 15H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VO
SCANS=330
ADDUCT=[M+H]+
EXACTMASS=475.39827861
FORMULA=N/A
SPLASH=splash10-054o-1962600000-5fdc970ece32a5be28ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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BEGIN IONS
TITLE=GNPS2LIB000000001VP
PEPMASS=481.297854
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 118.0085; sirius atomic difference: 4C, 6H, 2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VP
SCANS=331
ADDUCT=[M+H]+
EXACTMASS=480.29055397
FORMULA=N/A
SPLASH=splash10-0uyi-0984100000-835b7c22e7d3525f8dcb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
TITLE=GNPS2LIB000000001VQ
PEPMASS=489.356236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 126.0668; sirius atomic difference: 7C, 10H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VQ
SCANS=332
ADDUCT=[M+H]+
EXACTMASS=488.34893633
FORMULA=N/A
SPLASH=splash10-0a4i-0895600000-bb0d24d5834e1527f7e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001VR
PEPMASS=489.356384
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 126.067; sirius atomic difference: 7C, 10H, 2O; buddy atomic difference: 7C, 10H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VR
SCANS=333
ADDUCT=[M+H]+
EXACTMASS=488.34908355
FORMULA=N/A
SPLASH=splash10-0fmr-0552900000-9e10f8f546946fca18ac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=CID
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DATACOLLECTOR=helenamrusso
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001VV
PEPMASS=498.287883
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 134.9985) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VV
SCANS=337
ADDUCT=[M+H]+
EXACTMASS=497.28058308
FORMULA=N/A
SPLASH=splash10-06vi-2974100000-409345f0b31f402b8cfb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=504.331158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 141.0418; buddy atomic difference: 6C, 7H, 1N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VW
SCANS=338
ADDUCT=[M+H]+
EXACTMASS=503.32385796
FORMULA=N/A
SPLASH=splash10-00dl-0796730000-0b5b3867cc2ea34b89eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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BEGIN IONS
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 152.9846) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VY
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881.47418	3210.5
882.46973	4881.3
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END IONS

BEGIN IONS
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PEPMASS=520.774093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 157.4847; sirius atomic difference: -13C, -26H, 1As, 3Br, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001VZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001VZ
SCANS=341
ADDUCT=[M+H]+
EXACTMASS=519.766793081337
FORMULA=N/A
SPLASH=splash10-001j-4951100000-df60c4280ae7a51d888a
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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486.1611	5639.4
521.33405	12722.3
638.35425	5192.9
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900.69537	4970.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001W0
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=23.7424
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 174.1344; sirius atomic difference: 13C, 18H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001W0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001W0
SCANS=342
ADDUCT=[M+H]+
EXACTMASS=536.41652813
FORMULA=N/A
SPLASH=splash10-004s-1942210000-c8e745e994cbb5a66b03
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001W4
SCANS=346
ADDUCT=[M+H]+
EXACTMASS=585.49502302
FORMULA=N/A
SPLASH=splash10-014i-0373190000-dddf66acf10c519ad32d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001W5
PEPMASS=593.365505
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 230.0761; sirius atomic difference: 6C, 10H, 6N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001W5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001W5
SCANS=347
ADDUCT=[M+H]+
EXACTMASS=592.358205355218
FORMULA=N/A
SPLASH=splash10-03di-1931020000-1fc8299f68cea4819053
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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52.12918	2459.7
56.05012	3886.0
58.06574	2699.8
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69.07059	4241.4
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82.05402	2630.0
83.06102	14837.1
83.08612	3546.1
84.04497	32412.5
93.04507	10643.4
94.25636	2436.0
95.06087	10301.6
97.10184	3663.7
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102.05521	9298.8
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166.0616	10262.9
166.09741	58286.6
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184.20601	43255.8
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203.0929	2910.7
204.078	3921.0
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219.29433	6942.6
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238.12996	9391.5
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240.23206	3917.3
249.09837	28323.9
250.08179	4934.7
256.14081	7447.3
263.11536	3955.1
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276.24423	4360.1
282.24304	5837.4
285.25305	23704.6
291.11029	6018.4
295.24008	4605.5
303.19312	2467.1
304.13913	5119.9
309.11884	13267.5
309.25439	9692.4
310.23962	3319.1
322.15121	3059.9
327.26401	20045.6
338.23306	9311.2
350.14716	3158.3
355.26334	3986.1
366.14282	3975.5
372.2861	10716.9
392.15607	4227.0
420.29611	4329.8
428.30524	3680.1
446.07123	2525.3
446.31653	4233.4
448.29242	4632.4
456.30939	7447.0
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474.3092	4699.9
475.28955	2584.8
492.31757	10741.0
520.31342	11715.4
521.3457	4663.5
530.34216	2781.4
547.36011	16312.8
548.34314	4179.1
549.33997	4752.1
557.34613	4599.0
565.37207	23924.2
575.35596	51818.7
575.45404	3887.3
593.36548	59039.8
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 233.2199) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001W6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001W6
SCANS=348
ADDUCT=[M+H]+
EXACTMASS=595.50200979
FORMULA=N/A
SPLASH=splash10-00fs-0443590000-f8aa7b036c3cb8edd91a
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001W7
PEPMASS=600.430955
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 237.1416) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001W7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001W7
SCANS=349
ADDUCT=[M+H]+
EXACTMASS=599.42365503
FORMULA=N/A
SPLASH=splash10-0w29-2595288000-4b46fd2519ecdfd7c0f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001W8
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FORMULA=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 246.1444) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001W9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001W9
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INSTRUMENT_MODEL=maXis impact
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END IONS

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END IONS

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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 248.1752; sirius atomic difference: 14C, 22H, 3N, 1O) [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001WD
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001WE
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 261.7106; sirius atomic difference: 6C, -22H, 4Cl, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001WE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001WE
SCANS=356
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-00dl-2194000000-998f362e3ed7eda8b056
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 261.7106) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001WF
SCANS=357
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
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INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=37.0
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001WG
SCANS=358
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EXACTMASS=640.50148036
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001WH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001WH
SCANS=359
ADDUCT=[M+H]+
EXACTMASS=640.50249727
FORMULA=N/A
SPLASH=splash10-0006-1474119000-8882577214fb7ab03d31
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001WJ
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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=57.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 319.154; sirius atomic difference: 15C, 21H, 5N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001WL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001WL
SCANS=363
ADDUCT=[M+H]+
EXACTMASS=681.43605719
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001WM
PEPMASS=682.447696
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=57.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 319.1583; sirius atomic difference: 21C, 21H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001WM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001WM
SCANS=364
ADDUCT=[M+H]+
EXACTMASS=681.44039632
FORMULA=N/A
SPLASH=splash10-070i-1942220000-7832c49ad574c47c5295
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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BEGIN IONS
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END IONS

BEGIN IONS
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PEPMASS=785.588603
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=43.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 422.2992; sirius atomic difference: 25C, 42H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001WR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001WR
SCANS=369
ADDUCT=[M+H]+
EXACTMASS=784.58130255
FORMULA=N/A
SPLASH=splash10-0a4i-0249421400-c650f48fdbce8f861764
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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NAME=Candidate bile acid C23_monohydroxy (delta mass 435.3499; sirius atomic difference: 23C, 49H, 1N, 6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001WS
SCANS=370
ADDUCT=[M+H]+
EXACTMASS=797.632043261719
FORMULA=N/A
SPLASH=splash10-0002-1953110100-7345822c99142447567b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001WT
PEPMASS=798.639893
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 435.3505; sirius atomic difference: 23C, 49H, 1N, 6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001WT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001WT
SCANS=371
ADDUCT=[M+H]+
EXACTMASS=797.632592578125
FORMULA=N/A
SPLASH=splash10-0f6t-1942110100-75377c9a57fb575e03b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001WW
PEPMASS=814.630432
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 451.341; sirius atomic difference: 30C, 45H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001WW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001WW
SCANS=374
ADDUCT=[M+H]+
EXACTMASS=813.623132128906
FORMULA=N/A
SPLASH=splash10-0pc1-0951110100-93e63f00077ae8cbb283
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001WX
PEPMASS=814.63092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 451.3415; sirius atomic difference: 30C, 45H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001WX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001WX
SCANS=375
ADDUCT=[M+H]+
EXACTMASS=813.623620410156
FORMULA=N/A
SPLASH=splash10-0k92-1941100100-c4861648e31e942fbeb5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=814.631714
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.7316
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 451.3423; sirius atomic difference: 30C, 45H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001WY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001WY
SCANS=376
ADDUCT=[M+H]+
EXACTMASS=813.62441387
FORMULA=N/A
SPLASH=splash10-0udl-1951100000-4b63b8d15745ba61c658
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001WZ
PEPMASS=814.632242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=21.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 451.3428; sirius atomic difference: 30C, 45H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001WZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001WZ
SCANS=377
ADDUCT=[M+H]+
EXACTMASS=813.62494162
FORMULA=N/A
SPLASH=splash10-0gvk-0984211410-6ed43dde1f78458c84e6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=microTOFLC Q
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001X0
PEPMASS=814.633301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.7317
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 451.3439; sirius atomic difference: 30C, 45H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001X0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001X0
SCANS=378
ADDUCT=[M+H]+
EXACTMASS=813.62600078
FORMULA=N/A
SPLASH=splash10-0fek-1951000000-a3b4cd632b30a1778171
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001X1
PEPMASS=814.638
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.7319
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 451.3486; sirius atomic difference: 30C, 42H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001X1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001X1
SCANS=379
ADDUCT=[M+H]+
EXACTMASS=813.63070049
FORMULA=N/A
SPLASH=splash10-0v01-1953110100-067405ac068334039339
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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837.49646	92.0
END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=21.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001X2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001X2
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EXACTMASS=815.6369899700001
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=microTOFLC Q
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=831.618012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001X3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001X3
SCANS=381
ADDUCT=[M+H]+
EXACTMASS=830.6107118
FORMULA=N/A
SPLASH=splash10-000t-1659428410-921c304c6dbd80564eac
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
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BEGIN IONS
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LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001X5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001X5
SCANS=383
ADDUCT=[M+H]+
EXACTMASS=849.753381152344
FORMULA=N/A
SPLASH=splash10-0aba-1942120000-f9388738d1b9cbb1a0e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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883.39819	70.0
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1072.36694	38.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001X6
PEPMASS=850.760437
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 487.471) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001X6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001X6
SCANS=384
ADDUCT=[M+H]+
EXACTMASS=849.753137011719
FORMULA=N/A
SPLASH=splash10-052b-1942120010-8947d8d57682dcc4bead
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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957.62567	38.0
1062.73413	40.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001X7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001X7
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001X8
PEPMASS=876.468085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001X8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001X8
SCANS=386
ADDUCT=[M+H]+
EXACTMASS=875.460784949388
FORMULA=N/A
SPLASH=splash10-0a7i-0549431130-102142e956a3d772aeac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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842.42535	7124.6
858.45673	39848.1
859.44556	34892.3
860.44586	7961.9
876.46796	178453.2
877.47009	56709.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001X9
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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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872.44373	3387.5
887.69635	2044.7
890.44788	2895.5
907.47473	4800.1
925.4942	9075.1
926.47803	5705.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001XA
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MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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INCHIAUX=N/A
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ADDUCT=[M+H]+
EXACTMASS=924.480362022465
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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840.45044	3042.9
928.46649	3367.3
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963.52161	61703.5
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=CID
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BEGIN IONS
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COLLISION_ENERGY=N/A
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INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
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PEPMASS=1016.835083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 653.5457) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001XF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XF
SCANS=393
ADDUCT=[M+H]+
EXACTMASS=1015.827783007813
FORMULA=N/A
SPLASH=splash10-0gvk-1954211100-b1d4d9b38b57926bfd33
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001XG
PEPMASS=1021.519629
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 658.2302) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001XG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XG
SCANS=394
ADDUCT=[M+H]+
EXACTMASS=1020.512329482192
FORMULA=N/A
SPLASH=splash10-0019-4779532228-c356479cf42027bfb1ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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102.05513	81013.7
107.04927	22489.5
111.0554	15239.7
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115.05041	28157.7
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120.98677	11416.1
125.07099	57345.8
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130.04996	13536.4
133.06068	20313.4
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136.07585	697282.0
137.07921	79031.3
139.05054	36298.4
139.86034	11004.1
143.08171	58222.7
144.06593	16022.4
146.0601	23448.3
147.04416	13424.4
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153.06607	69599.4
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167.04541	36290.0
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170.0927	48319.2
171.07664	111428.1
172.08028	15330.0
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181.06088	50770.9
184.07202	69742.6
184.20616	1227879.8
185.05612	43876.0
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188.07103	40532.1
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194.68423	10367.4
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203.06631	12426.8
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285.12	23325.7
285.25403	244733.3
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309.254	161621.8
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312.09857	12351.3
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314.0994	97435.5
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341.10962	23214.0
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341.26315	119075.5
344.12512	16129.2
344.29102	37079.2
345.27548	47959.0
346.14304	11932.3
347.09943	13024.0
347.13528	132426.4
348.08328	22331.0
348.11981	41269.7
348.13974	35573.2
349.12292	17306.0
351.1311	28124.7
351.26514	29921.5
352.11444	21103.1
352.26517	12105.7
355.12616	19113.0
357.12048	33928.4
358.10474	32252.4
358.26968	15132.4
361.24969	24291.5
362.13535	17613.6
364.25986	11696.7
365.11044	34926.0
365.14554	109668.7
365.16382	11388.1
365.24432	11046.6
366.09344	22923.1
366.12997	15764.9
366.14975	27751.7
366.27563	18591.1
369.14188	43937.0
370.14554	20526.5
371.13443	15888.6
372.11865	65457.7
375.12964	52649.1
376.11313	15105.3
376.13406	21734.4
378.27533	150924.5
379.12634	12977.0
379.25711	56969.7
379.27905	32113.7
380.26291	28667.8
383.12079	45239.3
386.16977	12031.5
387.1517	46857.5
389.14752	17798.7
392.15744	79612.8
393.14081	19079.5
395.3024	20952.3
396.2861	252294.8
397.28937	97161.2
399.13028	26148.1
400.14755	30437.0
401.12939	27681.0
401.15295	14110.0
402.13321	12987.5
406.27072	27770.9
409.28217	16572.4
413.14618	27251.4
414.27292	12925.2
414.29541	62103.2
415.29907	18081.6
416.15698	23366.3
417.13989	77142.6
421.13663	14738.7
423.29727	89128.2
424.2814	42869.8
425.28427	18699.8
431.15753	81833.5
432.16098	20443.4
434.16812	48115.3
435.17276	19004.2
438.1647	14490.0
439.14743	32530.1
441.14108	39579.4
441.27576	46565.4
441.30716	244740.2
442.28345	16292.0
442.31158	100393.6
444.15152	25343.1
445.30786	12633.1
447.29684	54559.2
448.14685	34012.9
448.18262	25188.4
449.16699	96798.7
450.16922	16612.1
451.29163	44314.5
458.16745	43107.8
459.14865	67316.4
460.15494	34254.2
461.17874	12383.7
462.16357	34342.0
463.29367	20396.2
465.30859	33402.4
466.15689	59650.7
466.29001	19780.6
468.28613	21351.1
475.29236	37650.3
475.32663	16703.0
476.17834	103085.1
477.16266	56523.5
478.16577	29146.7
479.19254	16513.6
480.31287	17777.2
481.3063	13351.6
482.1673	15669.1
483.18463	16419.9
483.31866	32797.6
484.16788	43583.8
484.28244	39029.0
484.31915	19738.1
485.31573	16161.4
486.16333	32748.2
486.29593	23028.5
487.14206	15956.0
487.30148	12219.1
489.30856	33006.7
490.31049	21288.8
492.3186	245065.4
493.30368	106188.8
493.3284	37185.1
494.18973	54183.2
494.30624	71653.2
495.19336	20971.0
495.31146	15128.3
500.17838	29896.8
501.16217	20208.0
502.19806	13198.9
503.18744	24928.0
503.32196	98080.3
504.17508	40895.1
504.3284	53612.0
505.17783	13926.0
507.31677	83161.7
508.32181	33179.9
510.16211	27485.9
510.3298	71677.5
511.31467	45573.3
511.33618	30159.9
512.31799	29689.0
518.18915	39308.8
521.20099	32522.8
525.32904	64967.8
526.33215	24051.8
528.17096	48750.3
528.33997	123769.4
529.34241	51309.3
535.21649	29367.0
536.20142	13517.2
538.29175	15950.8
539.29871	17106.0
545.20026	27846.0
546.1814	60022.1
547.18701	29279.6
550.33136	12120.5
555.18335	17707.0
555.31921	39062.2
556.16815	25849.5
556.32281	25177.7
558.32977	14275.4
559.31195	19186.7
559.3512	17851.0
563.21075	45029.6
564.21143	13886.2
569.33539	17251.9
573.19769	22161.7
574.18286	29203.1
576.34094	42567.9
577.32916	18151.1
586.36005	24075.7
587.34448	17682.1
588.19751	14928.2
588.34833	17920.2
591.20703	22030.6
592.20807	13651.5
594.35107	63036.2
595.35455	37154.9
598.18567	11423.5
600.34113	51095.2
601.34106	23673.4
603.35089	30190.0
604.37439	72262.3
605.37402	29928.2
608.23346	16833.9
612.35962	46049.3
614.35651	24749.0
615.20795	21243.7
616.20703	13457.4
617.36774	43414.2
618.36316	22573.9
619.35657	12883.1
621.36377	27625.1
622.34698	20242.7
627.38934	13985.5
628.3714	22885.5
629.22083	24745.3
629.37543	17241.8
630.22614	20077.8
630.3703	16414.3
632.23016	23836.0
633.21869	32316.7
638.35815	41057.9
639.36743	46431.4
640.36243	24803.9
641.36383	19256.5
643.20142	31752.4
646.24579	17690.1
647.22809	19173.7
647.34357	24256.9
648.23358	22174.8
652.33649	23898.1
655.38348	94541.8
656.37671	82302.8
657.37372	68958.4
663.37067	17811.1
664.26019	24829.8
664.36078	20857.1
665.36139	16805.8
670.34857	15324.6
673.39392	39398.6
674.36975	14989.7
677.25311	14191.6
682.37604	20285.8
683.3833	18011.2
684.36841	25128.6
685.36554	17860.9
687.38171	14853.0
691.36542	50980.6
691.40845	44688.7
692.36639	38003.7
692.41681	14462.5
700.29504	12891.7
701.38983	38550.2
702.39044	23382.8
705.40588	16947.3
707.38055	15019.5
708.39734	55553.3
709.37561	86958.1
710.37994	53413.2
718.422	16847.4
724.40155	13234.7
726.40167	58189.8
727.39911	80402.7
728.39545	25292.7
734.38629	12665.2
735.37567	41452.7
736.37988	17272.7
744.41498	54751.1
745.42059	23057.6
752.40033	58256.7
753.38934	69129.0
754.38611	32929.6
767.40997	12834.9
769.42279	39764.3
770.42731	55403.6
771.41016	39078.8
772.39606	39408.6
778.40509	20356.1
779.39514	17351.1
780.38983	13864.5
788.42816	31591.2
789.42181	25556.1
796.41119	17570.1
798.41022	17691.5
799.39337	25980.1
800.38965	15472.5
802.43713	44021.7
803.43567	30855.8
804.43604	11848.4
805.39008	19001.7
805.4552	17602.0
806.39294	62112.0
807.39423	22286.1
816.42151	23692.4
817.4126	15901.9
821.44745	13759.9
822.41016	21221.1
823.41132	52947.4
824.4176	61055.2
825.40808	17896.8
836.42725	15623.7
837.42096	32660.3
839.43488	46679.4
840.43835	61566.5
841.42468	60108.0
842.43225	30526.9
853.44531	16558.8
854.43359	41683.5
855.43433	28994.7
856.44305	15333.0
857.45526	14834.8
858.4519	49924.5
859.44434	23343.9
863.43451	13867.1
865.42352	18849.4
869.40619	15337.2
871.45514	20859.1
872.44861	40304.4
873.44769	25247.6
881.45166	24319.1
882.43628	20040.2
886.43872	19649.0
889.46985	20121.0
890.46069	31799.5
899.45599	33883.7
900.44476	17876.5
901.44983	13787.3
906.43408	18404.5
907.474	36378.5
908.48053	27735.9
917.48743	15182.5
918.46552	18375.1
923.46094	43390.8
924.44562	50660.2
925.44727	15643.1
926.44312	14755.4
932.45428	14964.9
933.44287	57708.0
934.43408	56792.6
940.47925	30501.0
941.47034	72712.5
942.46625	66704.0
943.46851	30596.7
949.47186	20697.5
950.46814	76177.6
951.45551	186856.1
952.45032	192530.6
953.44757	39950.2
957.49463	13905.2
958.49274	23290.6
959.48138	66911.7
960.47723	52043.7
961.4729	19642.5
967.48657	65013.2
968.47772	304281.1
969.46783	435082.2
970.46332	303214.8
971.46338	73759.2
974.49164	17392.9
975.51038	25262.4
976.50598	49220.3
977.50006	71849.4
978.50195	15902.6
985.49951	251952.0
986.49304	596290.9
987.48254	593015.9
988.47363	321865.2
989.47571	45875.9
993.52576	38487.3
994.5257	66221.1
1003.51031	312205.6
1004.50409	607353.9
1005.49915	517605.2
1006.4989	88856.7
1021.52032	322909.8
1022.52338	438140.7
1023.52759	102466.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001XH
PEPMASS=1021.520373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 658.231); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001XH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XH
SCANS=395
ADDUCT=[M+H]+
EXACTMASS=1020.51307253723
FORMULA=N/A
SPLASH=splash10-0f79-4679644228-a6b76bdff741024794b4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.07111	36260.1
102.05518	108391.9
107.04936	29962.0
111.05572	23533.7
112.03954	22985.7
115.05035	28631.3
116.07083	23300.3
119.04916	29437.3
119.08173	37347.8
125.07119	96748.9
126.05498	39015.2
127.08678	25008.7
129.06621	43769.6
130.05002	43471.9
133.63197	17628.1
136.07588	1182663.8
137.07954	41539.1
139.05074	57331.2
143.08189	74247.5
146.06041	32165.6
147.04434	34327.3
153.06616	137345.4
155.08224	21160.5
156.07712	30715.1
157.06094	131740.7
161.09239	58547.8
166.06187	15857.3
167.04562	37029.9
167.0818	19889.7
170.09267	84908.0
171.07669	236808.0
174.08769	31374.9
181.06129	78384.2
181.09743	29987.1
182.08145	22104.3
184.07213	102976.9
184.20624	2150815.5
185.05637	81243.6
185.20963	162610.3
188.07112	62480.0
189.0874	120997.9
192.10211	22950.3
195.07695	31441.7
198.08806	25674.2
199.07149	255380.2
202.08221	283004.2
203.06688	22784.4
205.06142	18746.8
205.09792	37182.4
209.19029	276255.9
210.22209	81374.4
212.10242	18241.4
212.34259	18478.4
216.09875	18352.6
217.08235	252557.9
222.08827	43857.4
223.07269	21456.9
226.21695	84276.6
227.06668	36618.4
227.07773	18271.5
233.09247	215812.4
235.19872	17882.1
236.10367	32115.1
237.08737	33995.2
237.09866	27066.4
237.12386	37757.8
238.08289	22606.6
240.09866	56466.0
240.23248	226599.9
240.24376	21175.0
241.08275	69296.1
243.07718	36408.4
243.24358	120872.0
244.09351	22548.8
244.22751	189102.3
247.10849	18466.6
250.08302	57652.0
250.11909	233841.9
251.06677	40652.3
252.23239	33314.9
254.07767	19039.1
254.11401	28350.8
257.07721	45528.5
257.09039	21277.2
258.10941	31131.5
260.10324	85830.5
261.08762	274116.2
263.11447	30246.9
264.09897	73318.4
266.21198	16088.5
267.24365	146191.9
268.09299	123861.5
269.07703	105746.3
275.08939	32683.2
275.10303	238375.2
277.1304	63806.0
278.07864	61864.8
278.11401	792230.4
278.2128	57667.9
279.09799	50430.5
279.11737	25925.8
281.12469	99630.1
282.10901	62903.2
282.2435	60762.3
283.23798	25803.0
285.12073	44468.6
285.25397	473318.6
286.1037	206296.6
286.11865	27546.9
286.25784	28522.6
288.09885	21427.4
289.11957	32858.5
292.09326	26578.0
292.1297	36865.3
292.22824	49346.2
295.10538	44692.0
295.23871	155968.8
296.08832	90827.7
296.12518	27442.1
296.22324	76038.7
297.07199	30261.9
299.10321	51571.6
299.13599	24033.2
300.11902	85389.0
302.11444	127500.8
303.0986	52780.9
303.14551	20761.7
304.11496	136625.2
304.12891	31804.4
306.10886	27708.0
308.1004	19613.4
308.12405	18260.1
309.11868	25564.3
309.25409	375134.4
309.27069	27399.8
310.10422	32333.6
310.23923	53986.6
310.25607	38820.8
312.09906	23555.6
312.26584	45199.8
313.11462	240646.4
314.09924	165903.5
316.12955	33033.5
320.1246	277674.8
320.7934	17724.5
322.25089	23040.4
323.23355	278247.2
324.12012	25218.1
324.21774	46411.8
324.23697	19898.8
327.2648	692835.5
328.11505	61650.0
328.26828	53740.1
329.12534	35379.6
330.10925	185365.8
331.09409	33574.5
331.12576	157256.1
333.12021	65183.1
334.10535	40201.1
334.14133	55622.2
336.26489	168840.2
337.11493	36942.7
337.2493	152627.0
338.09924	43552.3
338.25241	21703.3
340.26016	817516.9
341.14572	38494.1
341.24496	33316.0
341.26425	87830.5
344.1246	25584.1
344.29117	27207.1
345.27658	45610.7
347.13559	251140.6
348.12003	110513.1
351.13107	79130.5
351.26572	67109.9
352.11417	25790.5
352.26483	18691.5
354.10971	22426.8
355.12576	30792.2
356.11044	36256.6
357.12061	84316.9
358.10394	30716.9
358.27176	31245.9
361.15204	23012.7
361.25027	27444.5
362.13629	55929.9
365.11142	35408.6
365.14627	246958.0
366.09601	27283.9
366.12988	18708.6
366.23978	28794.8
366.27646	50572.5
368.15747	21627.0
369.14136	96958.3
369.27536	30473.3
372.11996	133908.5
373.13501	28407.4
374.14648	53149.9
375.13126	136870.3
378.27576	270333.0
379.25781	152739.5
382.13693	33060.8
383.1207	83189.7
384.10342	22049.0
385.15228	20152.6
386.13641	18710.5
386.16846	31151.0
387.15262	44968.5
389.14832	28022.4
392.15665	177424.7
393.10522	22424.8
393.14062	40921.1
395.30295	36595.7
396.11935	25797.4
396.28638	571164.4
397.28857	59335.3
399.13083	51747.3
400.11777	18118.3
400.14767	59753.5
401.13095	77399.4
403.12415	30359.4
403.16196	36582.6
406.27148	66234.9
409.11517	21358.2
409.55109	19382.7
411.15341	31667.7
413.14694	72467.3
413.31284	25762.4
414.29785	69471.2
416.15747	54583.1
417.14032	178694.3
418.15836	56378.2
420.28763	21061.3
421.13547	36463.7
423.29697	157910.0
424.27969	100497.1
426.14334	27142.5
427.12469	37509.9
431.12811	30101.2
431.15686	221653.3
432.13937	23636.9
434.16779	104594.0
438.16299	21954.9
439.14523	76537.0
440.29279	24967.8
441.1416	50588.5
441.27728	71041.6
441.30746	527506.6
441.33682	33379.7
442.28769	23863.0
442.31293	46223.3
444.15262	66424.7
445.13687	45814.8
445.17267	22088.6
445.30759	33749.3
447.29675	137342.4
448.14807	62776.6
448.1846	46833.1
448.28214	65038.5
449.13351	33115.3
449.16721	191046.4
451.29288	45100.7
452.27396	20487.8
456.17682	21301.6
458.16791	73819.3
458.30267	41780.7
458.33502	25737.2
459.15112	173701.4
460.15805	27082.5
461.17978	28261.4
462.16312	67849.9
462.29758	24433.4
463.2923	26167.6
464.32471	22013.5
465.17502	26840.5
465.30771	93002.2
466.15906	70897.9
466.19376	31183.2
466.2908	108189.5
467.29199	24642.6
468.28787	44457.7
469.13577	36344.2
473.16791	24028.5
474.30957	26264.1
475.2619	24901.2
475.29166	78277.2
476.17856	200279.6
476.27786	28244.1
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479.18924	45870.5
480.31088	23042.2
482.16907	27535.8
483.18414	31261.3
483.31979	75971.0
484.16959	63849.6
484.28229	58413.6
486.16412	64117.7
486.29602	82880.0
487.14825	73102.1
489.30777	106386.9
492.31912	443484.6
492.35379	36228.9
493.3009	312551.0
494.15558	23163.0
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500.1788	64743.1
501.16238	39916.1
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503.18845	53313.4
503.32324	234307.2
504.17371	75418.9
507.31845	187297.4
510.16351	59399.2
510.32944	174399.9
511.3107	144346.8
513.31116	26249.7
513.34741	27932.9
518.19	51072.8
519.17133	40862.8
520.20673	20029.1
520.35126	23219.8
521.20111	49019.1
525.32727	156277.2
526.33331	21138.6
528.17426	89722.2
528.33954	263660.6
529.34314	49152.4
531.32025	32766.3
535.21429	31786.4
535.31903	23546.1
536.19946	49056.8
538.15869	31326.5
538.2934	49923.1
542.18976	22150.9
545.2005	49104.4
546.18365	120048.7
552.17261	31836.8
555.31714	107022.3
556.16907	62022.5
556.32336	19905.1
558.3316	66642.9
559.31122	22021.1
559.35028	27675.3
563.20892	76990.1
564.19489	70129.9
566.19067	21767.2
569.33569	39738.0
570.18536	21647.5
570.33655	19999.4
572.20557	27501.4
572.34729	43327.1
573.19513	86851.7
574.18042	67100.8
576.34027	72999.3
576.37756	37362.1
577.32819	57694.6
580.33624	26735.9
581.22296	37577.8
583.31458	31277.9
584.20154	28899.3
586.36292	67194.4
587.21185	25941.5
587.34497	43565.3
588.3493	26100.3
590.22137	35572.0
591.20636	60218.8
594.35071	127895.7
595.33795	32167.6
596.34381	24566.0
597.19568	33496.3
600.34033	88412.7
601.32196	40626.1
602.21069	44520.5
603.35175	68957.3
604.33472	43523.1
604.375	156129.8
608.23553	38517.8
609.23785	21331.9
610.36279	46087.8
611.21216	48149.3
611.34772	50591.7
612.36359	119249.8
613.36414	25335.0
614.35962	27956.6
615.20374	84112.3
616.19214	39846.6
617.36627	97219.9
619.2417	23897.4
621.36218	54153.6
622.34454	123556.9
623.34998	26064.7
624.34094	42470.6
625.18951	39307.9
625.32623	22266.6
627.38953	67248.1
628.37659	62811.3
629.22168	53526.7
630.36871	26646.7
632.23383	39605.8
633.21765	58354.1
634.22797	18742.4
638.35645	111674.3
639.37451	96754.2
640.35748	37447.1
642.35211	35185.4
643.20288	40353.9
645.36121	31655.1
646.24982	38860.1
647.23132	80871.3
652.33759	53224.1
655.38373	282301.8
656.36688	161728.9
657.2146	23009.5
657.37909	89050.7
660.22723	43525.2
661.2121	54673.0
663.37305	45539.8
664.25867	67441.3
664.35858	36074.0
665.24646	30984.4
666.34985	31960.6
669.35974	42534.2
670.34796	60614.7
673.35272	50711.9
673.39832	61356.2
674.33813	31786.4
674.38696	29967.1
678.23785	34570.2
679.24438	23295.9
681.38538	32030.3
682.26965	28906.3
682.36664	27340.7
683.37836	64571.7
684.36444	57668.8
686.39166	24262.7
687.3736	58846.6
690.38385	47723.5
691.36761	119718.5
691.41046	59741.7
692.35632	30355.6
699.29272	24464.8
700.4057	33627.0
701.38916	82492.3
704.40149	48892.4
707.37756	65874.6
708.40216	104823.5
709.37811	212527.8
710.37616	23543.1
718.41559	68430.9
724.40326	34195.8
725.38806	31739.6
726.23608	26063.0
726.40356	127903.5
726.68036	23125.2
727.39026	128274.2
734.39044	34639.4
735.37384	70738.6
736.3833	22167.7
743.40192	36094.7
744.24725	32682.0
744.41449	164027.7
752.40106	127156.3
753.38275	195026.2
754.3819	49839.1
760.38806	30113.2
769.42786	147177.5
770.41382	127726.8
771.39966	103363.8
775.427	31534.6
778.3988	31564.6
781.38062	50475.3
784.42761	40399.4
785.41302	31910.0
787.43158	19520.6
788.42505	101521.3
796.40961	28824.8
798.40466	40359.0
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802.43671	97460.1
803.42352	30604.0
805.40485	36799.2
806.39972	70412.2
807.39532	38356.2
812.42297	26792.1
813.42847	27040.1
815.4314	24119.8
816.41669	55498.8
817.41949	23628.3
818.41028	24229.3
820.4458	38403.3
821.42389	52338.7
822.41162	61309.8
823.42291	90596.1
824.4079	99635.1
830.43018	20595.1
833.4422	43831.0
836.42456	31050.6
839.43268	65019.5
840.41724	89138.2
841.43225	77738.3
853.44885	41727.2
854.43359	64801.7
855.43597	33818.9
856.45898	33532.3
857.43958	88142.6
858.45721	90635.2
862.45374	28082.0
864.42108	24622.2
871.4585	48417.5
872.43842	81285.4
873.44305	28516.0
875.45178	36574.8
881.44537	51849.4
882.42798	39577.6
883.43677	25115.6
886.42896	42384.6
889.46826	90447.0
890.45612	40459.2
898.47162	48665.3
899.45251	81381.4
900.44684	28237.8
903.44946	32258.5
905.44318	68334.4
906.43787	37206.9
907.47791	55813.6
915.41925	30335.6
916.4823	36011.7
917.46393	55015.1
920.48468	21339.3
922.46539	25920.8
923.45123	131411.6
924.44678	65351.5
925.4433	53607.3
932.45599	33455.8
933.43964	138022.8
934.42505	50634.5
940.48193	82802.5
941.46423	151757.9
942.45966	79578.2
943.44775	32350.4
949.47827	40363.9
950.4635	238514.3
951.44867	402631.3
952.44293	135065.5
957.50909	20670.4
958.49603	95161.1
959.47662	138650.2
960.47815	60219.9
967.49072	218636.5
968.47437	788129.8
969.46069	908863.6
970.461	239179.9
975.5166	44782.4
976.50012	116834.7
977.50928	67095.4
985.50055	991190.2
986.48724	1250769.1
987.47357	893916.8
988.47357	212971.9
993.52795	117249.4
994.52881	38509.0
1003.51068	1072887.4
1004.4978	1399793.0
1005.49817	326053.5
1021.52155	1117096.2
1022.52515	315440.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001XI
PEPMASS=1021.521067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 658.2317); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001XI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XI
SCANS=396
ADDUCT=[M+H]+
EXACTMASS=1020.513767309697
FORMULA=N/A
SPLASH=splash10-0f79-4668633229-9ea4ea7a24cefd7b0524
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.07114	7338.8
102.05512	23108.7
107.04922	6560.9
109.10168	5063.8
109.27194	5446.3
111.05554	5316.7
116.07088	11674.3
119.04929	12069.0
119.08183	13095.4
124.03966	5558.7
125.07132	17857.3
126.05527	9199.3
126.60965	4581.6
127.08694	9871.2
129.06586	11626.1
130.0498	10415.5
136.07591	255263.4
136.4469	5356.4
137.07948	8604.7
139.05055	11394.7
140.08238	6214.8
143.0817	30147.1
144.06612	4716.9
147.0443	6597.8
153.06607	28968.3
154.04994	6276.7
156.07726	5468.7
157.06102	34538.9
160.0759	5141.8
161.09224	9028.6
167.04539	11136.9
168.02969	4555.6
170.09282	20135.0
171.07672	46134.4
174.08754	8005.7
178.08669	4993.6
181.06128	11017.1
181.09746	4840.7
184.07175	27378.0
184.20622	428776.6
185.05632	14368.7
185.21005	19334.2
188.07089	14015.2
189.08702	25295.7
191.08203	10455.5
192.10229	6523.0
195.07707	6125.0
198.08766	8977.9
199.07172	48842.2
202.08224	67170.2
205.06201	5647.2
205.0977	11705.6
208.97107	5044.6
209.19025	62007.3
210.22224	19364.2
213.08842	7272.7
216.06639	6675.9
217.08215	55405.4
223.07176	6357.7
224.23764	5395.8
226.217	16991.6
230.08112	5927.3
233.09235	53248.4
233.1012	4485.8
240.09868	16211.4
240.23251	44363.0
240.24246	4842.6
241.08238	11074.6
243.24384	33867.1
244.22751	42525.9
245.23283	5909.6
250.08258	14658.0
250.11922	37283.3
250.21764	6312.4
251.06693	8696.6
251.10367	20570.4
254.11424	8161.0
260.10425	14173.3
261.0874	66348.1
264.09866	11185.0
265.11893	6116.8
267.24338	33536.6
268.0932	25292.4
268.22812	6132.6
269.0773	24760.3
270.24341	5954.2
273.72012	5806.7
274.12045	4648.3
275.10321	37188.7
277.13089	6872.7
278.0784	12463.6
278.11398	159097.0
278.21158	5409.6
279.06082	5352.8
279.09833	21179.3
279.1174	16086.1
281.12589	17836.0
282.10922	11599.5
282.24356	19481.4
285.08719	6821.0
285.12024	15342.5
285.25415	86831.8
286.10391	48098.2
288.09912	7081.2
292.13	7547.9
292.22824	15088.3
293.11334	8706.3
295.23825	27662.4
296.08878	20859.4
296.12555	8757.8
296.22293	17399.5
299.10413	9878.1
299.1358	10372.1
300.12009	8417.3
302.11407	25984.8
303.0986	16419.1
304.11456	27485.1
306.10831	8078.0
309.11948	5579.3
309.25421	67295.3
310.03949	5085.3
310.10428	11195.1
310.23877	8668.7
313.11511	34201.2
314.09848	44241.5
315.10886	5529.6
316.13025	6980.9
317.11371	10399.2
320.08926	6423.3
320.12488	53821.8
321.1095	9071.5
321.1279	5710.0
323.13663	6355.6
323.23346	44041.1
324.12064	7505.7
324.21854	11015.6
327.13083	5995.1
327.26462	127401.1
328.26889	10784.8
329.1254	9413.5
330.10889	38542.4
331.12619	28934.1
333.12064	13913.9
334.10425	12397.3
334.14093	11681.3
335.23322	12294.4
336.26422	27699.2
337.11508	9286.9
337.24936	37440.4
340.25995	171434.1
341.10959	9602.4
341.24533	11399.7
341.26376	16871.2
344.12631	5599.3
344.29193	7645.2
345.27652	18965.4
347.13556	54449.7
348.11932	32356.1
351.13104	15943.7
351.26553	16669.1
353.24478	5322.8
354.10941	5458.7
355.1264	8531.7
355.25931	5277.5
357.12076	6827.1
358.10391	10518.4
358.27136	4779.7
359.15671	6958.3
361.11511	7909.6
361.25061	8379.1
364.1622	5831.4
365.11014	16863.5
365.14618	53275.2
366.24045	7653.1
366.27557	8888.6
369.14218	26215.5
370.27011	6131.2
372.11987	28467.6
373.13654	6121.5
374.14703	11117.1
375.13046	38737.4
378.27612	63097.2
379.25775	30436.7
382.1373	7202.9
383.12143	15185.2
387.1524	15699.7
389.1467	13730.6
390.13095	6969.8
392.15646	24534.1
393.14117	15027.9
395.30328	9570.9
396.15308	7317.3
396.28625	118913.5
397.13635	7499.1
397.29013	10542.5
399.13065	17934.0
400.11615	7112.6
400.14716	18660.0
401.13174	14547.9
403.16138	10556.1
405.16296	9592.8
406.27097	14790.1
411.116	5718.3
413.14697	18324.1
413.31409	7401.5
414.29752	21378.7
416.15735	10230.8
417.14062	32402.3
418.15714	13796.6
421.13614	10761.5
423.29761	37698.6
424.28006	24850.2
427.12592	7693.0
431.12811	7816.3
431.15765	34666.8
432.14047	11390.4
434.16824	18375.9
435.15021	9232.6
438.16492	8297.5
439.1467	11168.1
441.14127	10856.5
441.27695	23453.8
441.30875	107727.6
442.31424	10639.4
444.15225	7641.5
445.13785	6771.7
445.30664	8990.5
447.29843	21580.3
448.14871	6098.3
448.18427	14899.3
448.28131	9828.2
449.13434	8658.6
449.16809	31421.1
451.29416	11789.4
456.1745	7302.4
458.1691	18197.7
459.1514	32765.7
461.1785	8717.5
462.16336	23075.5
462.29608	7824.6
463.29651	6173.2
464.32242	5820.2
465.17297	10336.5
465.30814	21399.4
466.1586	18048.1
466.19394	9861.6
466.29407	19192.8
468.28607	6850.7
469.13766	5853.9
470.15305	6296.0
473.16718	7314.8
474.30966	5562.7
475.2937	14953.5
476.17767	45671.9
476.3089	5274.1
477.16199	28731.1
479.19012	9466.2
481.30396	6993.9
483.18399	6261.8
483.31964	16852.9
484.16879	14874.3
484.28238	15639.7
485.17587	5295.4
485.31357	9216.9
486.16354	19866.3
486.29749	15950.2
487.14713	13849.6
489.30798	25170.3
492.31879	104861.6
493.30099	73304.6
494.18872	30666.6
494.28577	7013.7
500.18008	10923.4
501.16254	7851.3
501.19583	7146.6
503.19022	9941.4
503.32324	57064.2
504.1734	27239.9
504.30585	7011.2
507.31842	41841.8
510.16449	11363.8
510.32904	25378.6
511.3125	31336.5
512.16089	6207.9
518.18988	12929.6
521.20056	8976.8
525.3288	33899.2
527.18842	7846.8
528.17395	23665.3
528.33997	60930.3
529.34125	6627.4
535.216	9031.2
540.31989	7124.2
545.19958	9215.7
546.18359	23175.1
555.32019	15703.9
556.17041	13419.9
558.33118	11030.2
559.34943	10317.6
563.21082	12809.4
564.19543	14496.4
569.33466	14290.5
570.18573	6220.3
572.34448	6056.5
573.19305	14402.1
573.33032	6626.4
574.18103	19844.2
576.37988	7754.8
577.32935	15859.9
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586.36383	16177.2
587.35114	9390.0
588.19434	8629.0
590.22009	10514.7
591.20697	14859.1
594.3515	27914.0
595.33618	8875.5
600.34155	21696.2
601.22681	9442.4
601.3255	9878.4
604.33057	8373.8
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610.36218	9615.0
611.20978	9703.2
611.34558	8832.0
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615.20807	14782.0
616.19061	11722.0
617.36804	17727.6
618.35406	13573.1
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622.34711	16292.9
624.3421	8050.8
627.39282	6563.2
628.37482	16807.2
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630.37164	10323.3
632.23315	9753.2
633.2146	12430.8
637.37213	11139.0
638.35455	26522.5
639.3725	15052.3
640.36121	16380.0
642.35229	7584.0
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646.24841	9003.5
646.34637	7008.2
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657.3797	7252.6
660.22394	6798.5
661.21552	7912.8
663.37238	7676.6
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666.35583	7326.5
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670.34619	12351.6
673.35065	10601.6
673.40125	10397.6
674.37921	11023.2
677.25104	6946.5
681.3855	7924.0
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684.36292	17230.1
687.37622	14899.3
690.38538	10162.2
691.36365	22890.0
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692.36243	8188.0
701.38885	17656.6
702.38129	7300.1
704.39758	6505.7
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708.39813	23803.7
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710.3736	6596.4
716.2572	6585.4
725.39069	15623.3
726.40497	41675.7
727.39496	21669.6
735.37085	11327.4
742.41882	6186.7
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744.41473	21511.9
751.41412	8113.3
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753.38165	36669.7
754.38281	6407.9
760.38953	9413.1
767.40027	9004.4
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770.41284	34071.9
771.39642	19010.3
775.42694	5732.9
781.3808	9059.0
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785.40894	6879.4
787.4386	11446.8
788.42126	21796.2
796.40533	7463.5
798.40765	13770.9
799.39111	11680.8
802.43671	17372.0
803.42609	11572.5
805.40894	9588.8
806.39911	20954.0
812.4201	6996.3
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816.41785	9274.9
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822.41357	15674.7
823.41882	19530.2
824.40613	15314.7
833.44324	10127.9
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840.4187	25339.0
841.43018	17609.7
853.44104	9296.7
854.43433	16735.2
857.44592	14531.4
858.4585	9457.3
864.41138	8565.7
865.42316	7214.5
868.40808	6792.4
872.44678	22999.2
875.45612	7664.0
881.43835	8441.3
882.42731	16279.7
885.44202	8548.5
886.42035	6964.3
889.46826	16579.3
890.4516	8439.6
899.45569	15961.0
900.44415	14836.2
903.45294	8401.6
905.44092	9113.7
906.42999	13019.6
907.47534	18755.1
917.46667	9022.5
923.45392	19696.8
924.44171	22198.0
925.43518	9450.2
932.45355	10788.3
933.43567	38849.2
934.42847	10517.5
940.47711	29792.1
941.46484	33830.6
942.46649	19208.1
943.4472	7998.8
949.48224	9630.0
950.4621	49305.3
951.44806	96563.1
952.44897	30435.9
957.51141	6110.3
958.48749	22746.3
959.47412	26544.2
960.47797	15776.7
967.48999	45416.4
968.47443	151960.3
969.46033	218914.5
970.46118	55854.1
975.51587	7990.3
976.50232	36002.9
977.50043	8755.7
985.49951	173062.8
986.48633	281580.9
987.47406	224914.2
988.47284	41487.2
993.53125	24977.0
994.5321	10631.6
1003.40552	8247.7
1003.51086	191973.5
1004.49689	306802.2
1005.49615	96364.5
1021.52124	195726.4
1022.51678	134579.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001XJ
PEPMASS=1021.522071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 658.2327) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001XJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XJ
SCANS=397
ADDUCT=[M+H]+
EXACTMASS=1020.514771262846
FORMULA=N/A
SPLASH=splash10-001r-1963100000-b0b4694478997cdcaa29
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.08631	23073.1
72.04505	22259.0
74.06083	767451.1
74.09716	24782.7
80.05015	36872.1
80.81789	16348.6
81.0707	62342.6
82.06588	26567.2
83.06101	18969.2
83.08629	298847.7
84.04511	623202.8
85.02927	26324.0
85.04041	123658.4
85.10176	29017.0
86.06075	35985.9
87.05602	794842.0
88.04008	184655.1
91.05505	174320.7
93.07023	43393.7
95.08619	69826.2
96.0449	56098.8
97.04019	67836.3
97.06553	39248.0
97.07674	28963.2
97.1018	265084.1
98.02435	62795.4
98.06075	214005.7
99.05598	110846.3
99.0923	78974.5
100.07623	26388.9
101.07143	300231.7
101.07821	23193.8
102.05559	680024.6
106.05074	22557.2
107.04974	272026.0
107.08627	37849.4
108.04498	21777.7
109.10153	112707.9
110.06029	38778.2
111.05595	120495.0
111.08092	26577.0
111.11739	162894.8
112.03999	120970.6
112.05109	26621.1
113.07153	53432.1
113.09614	29350.4
114.06659	27757.5
115.05077	194094.6
116.03472	48816.9
116.07111	435798.6
119.0493	153542.1
119.08196	227330.4
121.06573	46010.3
121.10157	123268.6
122.02427	48559.7
124.04004	48642.2
124.07613	21725.0
125.03519	20611.6
125.07138	404244.7
125.13269	31691.0
126.05548	360352.8
126.06601	39793.2
127.05067	74929.6
127.08715	58828.8
129.06622	256810.7
130.05063	123421.8
133.06117	61686.9
135.04489	26392.9
135.06844	44590.7
135.117	87952.4
136.0397	79219.4
136.07607	4633443.0
137.03525	32039.6
137.071	32782.2
138.05521	20947.8
139.05043	282973.0
140.03441	83670.9
140.07126	28247.5
140.08247	32154.9
141.06639	45674.0
143.04637	20670.6
143.08185	461877.3
144.06618	99858.3
144.07658	40240.7
145.06479	29367.9
146.06055	162886.8
147.04448	185466.8
149.03476	42069.5
149.07156	24898.2
149.13298	31535.5
150.01868	98936.4
151.0513	32951.4
152.08205	102808.4
153.0663	467057.2
154.05019	125829.7
154.06219	22715.2
155.04581	64434.2
155.0822	25737.0
156.07732	152671.6
157.06117	676615.9
157.07623	21323.5
158.0824	21248.3
160.07541	98194.3
161.09247	296536.9
161.10674	27953.2
162.09196	43366.2
163.05026	44271.7
164.07108	43079.1
165.06706	30446.1
166.06158	37856.0
167.04556	262830.5
167.08194	34512.7
168.02934	51998.0
169.06111	48008.6
170.04573	35595.3
170.09265	353334.4
171.07684	760032.6
172.06058	21336.0
174.08803	218179.2
175.07216	33385.6
177.06595	39106.8
178.06154	25845.1
178.08702	53395.6
179.0818	35084.5
180.0773	42629.5
181.0611	351094.2
181.09749	68298.2
182.08124	28843.6
183.07712	20239.9
184.07224	288889.6
184.19182	80888.1
184.20639	6431363.5
185.05621	266751.6
185.09303	45222.8
188.07101	438602.9
188.10358	72760.8
189.08742	518395.2
189.1058	33855.4
191.08223	248444.4
191.17966	99063.4
192.10194	182855.3
193.06137	26793.7
194.0564	23070.9
194.09262	39322.0
195.04002	30575.4
195.07654	98662.5
196.07245	44265.9
196.20715	29941.0
197.05646	27793.7
198.05492	27592.5
198.08691	93523.0
199.07179	701851.1
202.08321	613079.1
203.06616	27885.2
203.10222	20887.9
204.07681	43167.8
205.06247	103184.4
205.09772	221731.7
206.05879	33098.8
206.08206	53667.5
206.11371	29854.4
207.07726	26015.8
208.07161	28697.1
209.05577	60664.6
209.09209	63834.6
209.17148	21655.7
209.19054	1143354.2
210.0882	65107.4
210.22218	433104.2
211.07103	26754.7
212.06682	64330.8
212.10385	30131.7
213.05121	24015.3
213.08708	96492.8
214.08328	29971.1
215.08238	84599.3
215.10271	22573.6
216.06555	143295.7
216.09909	29115.2
217.0818	502006.7
218.15309	119688.9
219.07681	85013.3
219.1134	29309.9
220.09697	32203.0
221.05638	22697.3
222.08791	116889.5
222.22198	86442.6
223.07112	119650.6
223.1086	36155.3
224.06801	51244.9
224.20209	23890.5
224.23764	44769.7
225.23344	27764.5
226.08315	56813.4
226.21696	327759.9
227.06779	82349.3
227.86409	18544.3
229.09755	26098.0
230.08194	38341.1
232.07188	39406.5
232.10851	62688.5
233.05547	42124.9
233.09259	1017074.0
236.06708	43678.8
236.10358	69913.3
236.20248	22870.9
237.09552	29974.0
237.12398	40822.8
238.08159	44884.4
239.06735	25019.4
239.2493	59516.4
240.09854	237343.2
240.23267	519208.5
241.08086	141763.5
241.22859	51024.2
242.07661	48478.4
243.07697	89640.2
243.24362	172963.6
244.0638	19829.2
244.09305	32459.2
244.22778	267215.9
245.11504	22813.3
247.10912	52621.6
249.09901	24284.1
250.08345	145512.8
250.1194	566099.4
250.21704	122760.6
251.06711	125830.5
251.09985	101584.6
252.06288	42783.4
252.09723	36713.1
252.23363	38150.0
253.22838	46908.2
254.07852	86542.7
254.11487	158722.4
255.10069	23306.7
256.09509	23213.0
257.09332	56804.1
257.12204	21303.4
258.10922	43359.3
260.10349	179279.9
261.08762	599030.3
261.12085	32583.6
263.11426	61297.0
264.099	91059.0
265.22739	36140.8
266.07718	117237.7
266.21259	55946.1
267.10938	41240.7
267.24365	407147.1
268.09286	313809.0
268.22803	93489.6
269.07629	188810.6
270.24112	18222.4
271.10815	32711.6
272.12424	36831.5
274.11862	76180.8
275.10294	577527.7
275.13672	30996.6
277.09464	19225.7
277.12949	52378.8
277.22638	22120.5
278.07846	133709.4
278.11362	962848.9
278.14902	27799.9
278.21039	124711.0
279.06253	48322.8
279.09872	76938.6
279.13232	26580.8
279.24506	25202.4
281.12497	126414.3
281.26068	21087.7
282.10684	123283.5
282.24323	170637.6
283.23895	52147.8
285.0871	60577.3
285.12033	113460.5
285.21704	23685.0
285.22476	13910.0
285.25406	881729.0
285.29092	22130.0
286.10342	371954.1
287.11169	38290.9
288.09979	99761.3
288.13199	30236.4
289.11932	63461.6
291.24396	43267.8
292.09369	49308.6
292.12772	42547.8
292.22781	118116.3
293.11841	20930.2
295.10562	105775.1
295.13797	23385.3
295.23846	288848.9
296.08936	208481.0
296.12488	37004.1
296.22192	94077.3
297.07281	44909.6
299.10199	98505.6
299.13632	51373.1
300.12183	85556.1
302.11371	227917.6
302.25006	38236.7
303.09814	126332.2
303.13306	35464.2
303.18903	28577.1
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305.12549	47269.4
306.10965	76723.4
306.14523	34907.0
308.27271	30643.8
309.12039	31087.2
309.25427	492578.5
309.29309	33457.2
310.10519	55287.9
310.24017	86726.1
312.09937	63717.8
312.26566	50635.3
313.08154	30972.1
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315.10959	26235.6
316.09436	44577.6
316.13144	44571.0
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319.23819	33746.4
320.08807	44439.7
320.12485	377222.2
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322.25125	41123.2
323.09882	38599.4
323.13803	38507.4
323.23315	303226.6
324.12088	63733.5
324.21762	45697.0
326.28156	25098.9
327.26489	676038.9
328.11603	43605.1
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330.10901	324532.8
331.09143	43983.0
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333.12119	82023.6
334.1019	40071.0
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335.23346	44254.8
336.26556	286889.1
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345.27484	58786.5
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357.12036	129963.4
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366.09241	42695.0
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420.15533	36392.8
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427.12531	36699.2
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440.29459	51154.9
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441.31296	358624.3
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445.13547	46793.4
447.29666	139610.9
448.18619	35803.7
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456.17188	30535.2
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487.14853	69955.3
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510.33032	109090.7
511.31195	93089.8
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525.32477	94084.3
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528.1792	97467.0
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532.20459	26370.9
536.20038	27241.5
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683.37823	33672.6
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725.3891	27861.3
726.40247	71048.9
727.38831	56649.9
735.37048	55794.1
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744.41571	53036.7
752.39502	52359.1
753.38098	86694.5
760.40308	28112.0
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770.40375	47211.7
771.39386	65218.4
778.38678	29657.5
779.38916	24980.9
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805.43158	62413.8
806.39709	44029.8
816.40295	22862.0
821.4209	39490.1
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840.43152	36571.6
841.42767	35625.7
854.42963	44245.8
858.45447	39010.9
872.43518	43875.2
889.45935	41816.4
899.44757	42114.6
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922.45544	33497.8
923.44818	44123.5
933.43427	31146.4
940.48328	30945.2
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950.46143	75518.4
951.45319	104907.9
958.48291	42121.1
959.4848	39348.4
967.48242	52227.5
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969.4585	162894.4
976.49921	26295.7
985.49939	100392.7
986.4845	141251.1
987.47205	89708.7
993.54645	25261.1
1003.50195	77966.4
1004.49902	109748.6
1021.5163	59554.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001XK
PEPMASS=1021.521545
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=45.6456
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 658.2321) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001XK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XK
SCANS=398
ADDUCT=[M+H]+
EXACTMASS=1020.51424541
FORMULA=N/A
SPLASH=splash10-00di-9875322113-d8196da7503cb1142598
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.06271	213.0
80.0576	226.0
82.06483	218.0
83.08147	802.0
84.0462	566.0
84.80745	220.0
85.02313	182.0
85.04529	833.0
85.62191	200.0
86.0619	191.0
87.05531	4083.0
87.57196	295.0
87.69821	253.0
88.01224	142.0
88.03968	1187.0
91.05671	461.0
93.06056	113.0
94.06578	233.0
95.45665	239.0
95.66638	160.0
96.04205	270.0
96.41695	228.0
97.10117	1165.0
98.02464	229.0
98.06296	621.0
98.93473	93.0
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1766.68054	186.0
1915.59998	125.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001XL
PEPMASS=1022.513216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 659.2238); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001XL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XL
SCANS=399
ADDUCT=[M+H]+
EXACTMASS=1021.505916281636
FORMULA=N/A
SPLASH=splash10-0019-5778522229-b1889bedb0605469344e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.07121	4528.1
102.05507	14072.6
116.07071	4202.5
119.08179	7377.3
121.10106	3231.8
125.07122	8613.3
126.05505	5239.0
128.66957	2584.6
130.05019	3436.1
136.07588	113020.1
137.07935	7881.3
139.05077	4189.6
143.08171	10598.3
147.0442	3845.4
149.36003	2308.0
151.76842	2175.9
152.08226	2752.4
153.06612	8875.8
156.07706	3098.5
157.0611	14884.0
160.07576	2338.0
160.45616	2157.8
161.09244	8963.8
167.04553	3627.2
169.06079	2208.3
170.0927	9470.8
171.07657	16925.6
174.0869	5502.3
179.09384	2312.8
181.06099	11215.4
184.07201	10620.7
184.20619	178281.6
185.056	10090.5
185.20976	16528.5
188.07097	5594.9
189.08681	15447.0
198.69614	2372.9
199.07138	26003.9
202.08211	30136.2
203.06685	3322.8
203.08611	4443.5
205.09769	8643.2
209.19016	23024.2
210.19357	4498.0
210.22189	9102.0
213.08775	3573.8
216.06615	3049.6
216.09811	3582.8
217.08209	20143.1
222.08842	3542.6
223.07162	4228.2
226.21693	7395.9
233.09244	32133.5
234.09526	2674.1
238.08168	2295.4
240.23239	19639.5
241.08214	3077.3
243.24332	11836.4
244.22766	17377.5
247.10866	2893.0
250.08231	4181.5
250.11861	13505.9
251.06642	2857.3
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252.09956	2253.9
252.23259	3140.4
254.07745	2938.4
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258.10907	3866.9
261.08713	19213.7
264.09811	7889.4
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269.07736	9150.2
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275.10312	27605.1
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278.21201	6062.0
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279.09833	13722.5
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281.12546	7852.5
282.10895	8827.2
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285.12067	4456.5
285.25397	39015.8
286.10373	16861.5
286.25732	5472.7
287.10675	3182.9
289.11774	4930.4
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293.11407	4647.1
295.10449	5941.3
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296.08807	4521.6
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297.07242	2945.3
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300.12039	5459.4
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303.09796	9240.9
303.13132	4596.2
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310.23889	5908.0
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314.11554	4953.3
316.12964	4479.6
317.11307	3079.7
320.12482	16631.7
321.10889	10723.9
323.23282	12593.4
324.21762	8574.4
324.23587	4193.9
327.26453	54186.1
328.26895	10250.7
329.12524	3248.7
330.10959	13425.2
330.12686	3482.1
331.12613	11729.6
333.12122	4986.3
334.10443	4031.4
334.13977	3777.0
335.2327	3713.0
336.26535	9741.1
337.11499	3580.5
337.24921	9557.4
338.25232	3902.2
340.26038	41385.4
341.24396	9296.0
341.26364	9786.3
344.29324	2745.5
345.27533	6723.2
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347.13489	16281.6
348.1196	14557.6
351.13086	8171.9
351.26465	6969.3
352.11508	3510.7
352.2616	3580.5
355.12558	2497.5
356.1319	2594.5
357.12003	4697.2
358.12299	2989.8
358.27002	4981.3
361.24902	2830.1
362.13681	3910.3
365.1109	4958.3
365.14575	15866.3
366.27637	2400.0
369.14145	7390.2
372.11966	8984.1
375.13074	11532.6
378.27542	27506.5
379.25751	12802.9
379.28101	4960.4
382.13638	6515.0
383.12048	7975.3
384.12292	2615.5
387.15298	4889.8
390.12961	6259.3
392.15689	5834.0
393.14136	10324.7
395.30276	4123.3
396.28607	49585.2
397.28946	4549.8
400.1463	5328.0
401.12979	4981.9
401.21967	2621.6
404.14536	4048.3
413.14642	3532.9
414.29669	8799.9
416.15576	2893.5
417.14197	14277.4
418.15842	3092.1
421.13705	5257.3
423.29733	6395.8
424.28012	11983.2
427.12488	3460.6
431.1571	15927.5
432.13889	3743.8
435.15039	6098.2
438.16318	3541.3
441.14078	3387.1
441.27521	10747.7
441.30798	21318.8
442.14502	3038.8
442.28854	5451.4
442.31561	4260.8
444.15228	2535.9
445.13629	4132.1
446.75961	2530.5
447.29694	7934.5
448.14807	4435.6
448.18262	6354.6
448.27936	5436.0
449.16803	11416.8
451.29327	5384.6
458.16611	3285.7
458.30069	3563.6
459.15164	13338.5
460.15829	2559.7
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465.17157	3227.6
465.30835	6381.4
466.15866	6708.4
466.29309	6722.6
467.16531	2389.4
474.30835	2819.2
475.29254	3746.1
476.17764	14115.3
476.31174	6176.0
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480.17319	5648.7
480.31314	3327.7
483.18359	5609.3
484.16693	4379.0
484.28168	4809.0
486.16229	5290.2
487.14728	4441.7
489.3078	6875.8
492.31915	23558.2
493.30011	27505.2
494.18976	9941.6
494.30646	7367.1
500.18021	4679.7
501.16177	3619.8
502.18475	2870.5
503.3244	17031.2
504.17456	7991.4
504.30847	10533.8
507.31851	9745.7
508.31952	3913.8
510.16077	4088.9
510.32962	8991.1
511.31128	4975.0
518.18958	4004.9
521.30005	2763.2
525.32965	10957.4
526.32898	3634.2
528.17334	6951.6
528.33948	11303.4
529.34326	4039.9
545.20038	3580.8
546.18463	9419.5
555.3186	5860.4
558.33118	3530.6
559.35339	3502.4
563.21307	5301.9
564.19513	6952.6
569.33667	3548.2
574.18091	3713.8
576.3396	4530.1
581.22003	5250.1
587.34552	7248.5
588.19305	4020.8
591.20538	6375.1
592.19037	4636.2
594.35028	8607.5
595.33728	4608.4
600.3399	3962.1
601.32629	4433.0
604.33215	6050.6
604.3761	3486.4
605.35425	5457.4
610.36005	3047.7
611.34442	3809.0
612.35992	10746.2
615.20752	5986.0
617.36932	4197.2
618.35583	8735.3
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622.34784	8343.4
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630.37518	2765.3
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638.3573	7243.3
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655.38226	9122.0
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657.37372	4856.1
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670.34229	4871.8
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683.37201	4143.0
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690.38422	2853.3
691.36615	9999.6
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692.38745	3218.2
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710.38171	7369.5
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744.41162	6945.6
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754.37939	4382.8
767.3985	3159.1
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778.40009	4804.4
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986.48712	122271.6
987.47467	101497.3
988.47278	44362.1
989.47644	3698.6
993.52301	4076.4
994.51294	9814.7
1003.5094	33019.6
1004.49805	130356.8
1005.49316	75856.4
1006.49408	10643.6
1021.52094	33128.3
1022.51221	96613.9
1023.51038	20691.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001XM
PEPMASS=1038.546427
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 675.257); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001XM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XM
SCANS=400
ADDUCT=[M+H]+
EXACTMASS=1037.539126915642
FORMULA=N/A
SPLASH=splash10-0f79-6345422219-a921d4e84c30dc858584
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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102.05518	40819.6
107.04929	10440.9
111.0555	6139.9
111.11684	7826.9
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115.05036	11374.7
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126.0552	7187.9
127.08678	7936.6
129.06609	14162.7
135.11694	6140.7
136.07585	351918.9
136.33252	5517.6
137.07925	14046.0
139.05025	10825.8
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146.06023	9909.5
150.73116	5336.9
153.06596	40328.3
154.04987	9559.5
156.077	13820.0
157.06102	48868.0
161.09232	16415.5
164.23315	5153.2
167.04552	18794.7
168.02927	8570.5
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170.09276	29009.1
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171.07664	60384.0
171.12782	6648.9
174.0876	22028.6
178.08635	7898.1
181.06088	29522.0
182.08153	8618.1
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184.20619	637611.4
185.056	23119.1
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186.81146	6133.8
188.07091	22485.6
189.08717	31851.7
191.08139	12668.3
191.17921	6264.4
192.10217	8422.4
195.07622	7621.1
198.08781	5711.2
199.0715	79388.8
202.082	102334.1
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206.0817	9706.1
206.11313	8063.3
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210.19348	7283.9
210.22183	29493.8
213.08693	8887.9
216.06625	6205.5
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226.21701	22470.2
227.06694	13749.8
230.08078	8062.8
232.07198	7162.0
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240.09859	16337.4
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244.22763	60067.3
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247.10838	10918.0
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250.08293	13241.2
250.11893	75771.5
250.21614	5943.5
251.06694	16402.0
252.23242	9781.2
253.24028	6095.2
254.07788	6918.0
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254.21201	6323.4
255.09813	9561.4
257.07825	7323.7
258.10892	8762.7
260.1037	14807.4
261.08728	79940.0
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264.09851	20149.3
265.11865	9856.7
266.07812	7803.9
267.10965	5981.0
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268.09314	53041.9
269.0773	19878.6
270.6814	5796.7
272.12415	7267.3
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275.10297	55197.3
277.13022	16951.4
278.07803	25717.9
278.11392	257241.6
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279.09818	20519.4
281.12497	31343.8
282.10901	21140.7
282.24332	23518.8
283.23773	12092.3
285.08676	8449.6
285.12036	16285.3
285.254	125463.9
286.10382	61838.6
288.09848	8228.0
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292.22757	18343.7
295.1044	23074.6
295.23868	59300.7
296.0882	32527.5
296.12473	12765.0
296.22272	19973.8
299.10272	14178.4
299.13535	15717.2
300.12045	15600.5
302.11298	35103.0
303.09805	18509.3
303.13223	8823.8
304.11511	42762.1
304.12964	10755.2
305.12411	6148.2
306.10867	9617.4
306.14517	10836.5
309.25412	100207.7
310.10403	15548.9
310.23837	14829.6
310.25641	10700.1
312.09924	5404.4
312.26562	10546.3
313.11502	65048.1
314.09875	54085.9
316.09247	6374.5
316.12994	7894.4
317.11371	7062.3
320.12445	65028.3
321.1286	5985.3
323.23346	87440.0
324.11972	13559.5
324.21732	11803.4
324.23611	6854.2
327.26468	223173.3
328.11417	14750.7
328.26791	18414.8
329.12408	11974.3
330.10895	71994.9
331.09326	8186.7
331.1254	54115.3
333.12042	16830.9
334.10562	6735.8
334.14038	25614.0
335.23364	10459.6
336.26471	36591.2
337.11646	9399.0
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338.09918	14283.3
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344.29129	10461.9
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347.13525	89666.9
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351.13089	21231.9
351.26511	26654.9
352.11426	15789.8
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355.12463	10656.6
356.10895	12919.3
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358.10376	16437.9
358.27213	8285.2
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361.24887	21721.9
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365.10971	18507.7
365.146	93767.8
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366.09338	10754.6
366.23965	12047.9
366.27475	9380.0
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386.16815	8919.2
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406.27017	34428.2
409.28174	8227.3
410.13422	9945.7
411.15207	8033.5
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420.15237	8429.5
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424.27902	40118.1
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427.12555	12256.8
427.16122	9363.4
431.15649	71296.5
431.32376	8188.4
434.16785	43246.0
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439.14664	15755.0
440.29294	6847.1
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441.27625	36973.4
441.30707	212506.0
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445.13599	15737.2
445.30966	7250.2
447.29703	36074.5
448.14804	11670.6
448.18365	17959.4
448.28061	16087.2
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456.17279	9751.7
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485.17731	9880.2
485.31366	12560.4
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487.14746	14263.6
489.30759	38695.1
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493.30121	125915.8
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716.25787	11077.9
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744.2489	8790.4
744.41345	63931.4
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763.36786	8928.7
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838.44952	14075.8
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898.46576	13953.9
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902.46509	10263.5
903.4516	9754.2
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906.4306	12217.6
907.47894	32590.7
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920.4682	10760.4
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924.44446	39194.0
925.43909	18536.6
932.45117	26639.8
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940.47815	29701.2
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950.46338	106873.4
951.44818	207694.0
952.44525	77364.3
956.47241	9506.1
957.50549	13824.3
958.48956	53147.6
959.47302	68752.8
960.47351	40784.3
967.48975	140159.6
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969.4599	532290.1
970.45917	148255.9
975.51294	19942.2
976.50171	66200.4
977.50049	27642.0
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987.47357	624144.7
988.47095	145593.2
993.52234	55437.4
994.52734	15073.6
1003.51056	777438.1
1004.49762	1099817.2
1005.49756	305522.9
1021.52118	1108277.8
1022.5238	348294.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001XN
PEPMASS=1038.5488
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 675.2594); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001XN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XN
SCANS=401
ADDUCT=[M+H]+
EXACTMASS=1037.541499969331
FORMULA=N/A
SPLASH=splash10-001r-2963100000-a6d19bd014d35ea8ac35
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08416	4627.3
83.08488	10889.1
83.0856	25303.2
83.08632	40201.5
83.08704	40023.0
83.08775	26092.7
83.08847	9099.3
83.08919	3041.4
84.04266	4878.5
84.04339	21726.4
84.04412	51756.9
84.04485	84305.6
84.04558	93857.8
84.04631	64534.3
84.04704	34038.5
84.04778	9848.3
84.0485	1974.8
85.03875	6897.4
85.0395	15892.4
85.04024	23749.6
85.04099	25045.8
85.04173	19023.2
85.04247	10091.9
85.04321	3431.1
87.05306	3025.4
87.05383	16627.4
87.0546	58353.4
87.05537	103489.8
87.05614	137492.0
87.05692	107323.9
87.05769	62081.6
87.05846	20242.8
87.05923	5848.1
87.06	3143.8
88.03748	4352.6
88.03826	8211.5
88.03905	22212.3
88.03983	37038.0
88.04061	38984.3
88.0414	26087.4
88.04218	9516.3
88.04296	3136.7
89.89747	6913.4
89.89828	10707.9
89.89909	11891.1
89.89989	9627.8
89.9007	5336.0
91.05244	3526.9
91.05327	9303.2
91.05409	20893.1
91.05492	31602.7
91.05574	28148.2
91.05656	13220.7
91.05739	5624.8
91.92561	5835.5
91.92645	10340.3
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1004.56573	70048.0
1004.59595	15042.0
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1021.40991	19408.5
1021.44086	57342.2
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1021.50281	186110.8
1021.53375	193379.9
1021.5647	125536.6
1021.5957	60169.6
1021.62665	11933.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001XO
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 676.2411) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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PUBMED=N/A
SUBMITUSER=N/A
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ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
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IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 676.2498); potential ISF/adduct/isotope [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XP
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MS2_EXPLAINED_INTENSITY=N/A
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952.44489	8738.9
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994.51337	3648.8
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1005.49243	62593.9
1006.48657	11622.0
1021.52148	18451.0
1022.51117	77973.2
1023.50726	32068.2
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
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IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 677.2261) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001XQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XQ
SCANS=404
ADDUCT=[M+H]+
EXACTMASS=1039.508186384965
FORMULA=N/A
SPLASH=splash10-008c-2869653250-c43cc40ed9ad20881f63
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.07093	31342.1
102.05506	127904.0
104.09453	9915.6
104.97491	7619.5
109.83096	7382.1
111.05533	10546.0
111.11703	13785.9
112.03923	48589.0
115.05016	36506.2
116.07064	21532.6
119.04911	13326.4
119.0816	55501.1
123.04386	10263.8
124.52769	7967.4
125.07105	67063.6
126.05496	28334.2
127.05019	14002.2
127.08672	29840.6
129.0658	76159.8
130.05003	84387.6
136.07581	126619.9
139.05011	30236.1
140.03416	11934.1
142.27777	7997.4
143.08142	54034.9
143.33505	9990.9
144.06546	10959.7
152.08218	13243.7
153.06604	94066.9
157.06096	314645.8
158.04478	15570.6
161.09207	46015.0
165.05486	54935.1
167.04553	8617.4
168.0293	11185.9
170.09235	57833.5
171.07651	182045.1
175.07153	96539.8
181.06081	78195.9
182.08133	368086.7
183.08444	14890.6
184.07166	14148.8
184.20612	2019715.8
185.05576	138763.5
185.09251	15794.3
185.20953	117966.2
186.04002	23134.2
188.07076	15248.7
188.10339	25388.2
189.08708	120208.4
191.17924	13778.1
195.16611	9134.1
198.0876	17467.6
199.07143	264392.4
202.08249	30537.0
203.06635	136164.4
205.0976	11075.5
206.11378	25480.2
209.05586	15013.4
209.0916	12736.8
209.19016	148357.1
210.22159	58354.5
211.07133	11949.0
212.06885	8478.4
213.08691	45858.5
216.0659	21182.4
216.09787	16343.6
217.08208	150577.0
221.88615	8297.2
223.0714	18498.7
226.08253	12500.2
226.21693	47423.9
227.06691	46467.2
227.66621	9265.5
233.09224	37706.5
236.10312	11302.5
237.12358	10380.4
238.08241	10189.5
240.09801	25741.2
240.23241	95320.8
241.08218	84073.1
241.22736	12161.9
243.24327	85952.0
244.22742	165807.4
244.24672	10805.2
245.07715	31006.7
245.23129	13302.0
247.10793	12330.3
250.08243	29548.7
250.11885	15095.0
251.06743	21863.5
251.10301	33203.4
252.23203	11920.4
253.08174	15210.2
254.07712	12954.4
254.11354	64036.0
255.10817	12372.2
258.10883	23040.3
259.09299	27400.2
261.08737	28992.2
262.07135	61268.5
263.11441	23008.8
264.09824	74677.0
265.22821	11038.6
267.10864	10982.1
267.24335	103816.0
268.09293	116879.5
268.24615	13003.7
269.07635	46615.8
270.24139	13055.0
272.12424	24488.1
273.10852	12152.3
275.10278	285031.8
276.10559	11527.9
276.11954	9487.8
278.07745	10420.5
278.11374	23266.6
278.21146	19937.0
279.0976	102057.1
281.12457	66517.8
282.07312	11372.9
282.10837	83236.7
282.24304	87945.8
283.2388	27910.0
285.25388	395574.3
286.10361	171947.0
286.25729	25128.8
290.24817	8675.9
292.09366	13382.0
292.22659	47985.0
294.07242	12420.9
295.2381	79476.9
296.0889	51631.5
296.10666	12644.0
296.12399	157894.7
296.22235	45863.2
296.23883	10970.6
297.07214	47277.9
297.0874	7432.3
299.09924	12775.2
299.1351	31073.6
300.08337	19718.2
300.11896	67767.4
303.09796	67170.7
304.11392	90666.7
305.12427	9889.0
306.07074	11814.0
306.10898	15445.8
309.25394	259276.2
310.10385	47471.0
310.23795	42605.5
310.2547	15044.5
312.26599	16019.7
313.11429	19962.3
314.09857	301290.4
315.10226	16804.6
317.11234	11494.9
317.14606	24093.3
318.1308	14198.5
320.08844	24572.5
320.1246	27183.7
321.10849	68988.9
321.12631	13305.0
321.30472	12738.0
323.23337	143801.3
324.08301	29652.9
324.1196	17437.8
324.21738	76558.6
324.23471	13811.9
326.28119	10957.4
327.13147	11105.5
327.26447	759220.8
328.11429	86611.9
328.2677	76928.1
331.12479	30211.8
332.10925	147075.8
333.11633	12389.2
334.103	23752.5
334.13971	10345.1
335.23291	20239.6
336.26471	75701.7
337.1145	26179.0
337.24966	69109.9
338.09927	68358.7
338.13504	103513.4
339.13812	11821.4
340.11401	13238.0
340.2598	530575.3
341.24356	93265.4
341.26355	45636.1
342.09326	52163.9
342.12943	14193.6
344.29144	40621.6
345.27509	71036.4
346.27914	12506.7
348.08325	10721.5
351.1304	22300.1
351.26471	37715.0
352.11435	29428.6
352.26028	19329.6
355.12567	44415.4
356.10944	63496.4
358.27087	82551.9
359.25525	11009.7
361.24927	30484.9
365.10931	23784.4
366.09381	16488.3
366.24014	19927.9
366.27652	11703.3
368.2916	9723.0
369.14059	72140.3
370.12479	26838.7
373.13651	44772.9
374.11942	18651.5
375.12845	10010.3
378.27536	210688.5
378.29794	13169.9
379.12558	12009.4
379.26035	41120.5
379.27472	30419.4
383.12057	101565.3
384.10498	28435.8
387.15173	54562.8
388.13541	18724.7
391.14548	14813.4
393.14145	39378.1
393.23846	16872.5
393.27515	14981.3
395.3024	23428.2
396.2861	530665.8
397.13654	18773.9
397.29022	68588.4
401.13071	155112.8
402.13672	8595.4
405.16257	16350.1
406.27078	27587.1
407.121	16284.4
407.25287	10818.3
410.26587	22297.3
411.11533	31847.6
411.15054	19823.1
411.24954	9008.8
412.27991	9935.3
413.3129	42769.1
414.29636	107789.3
415.14725	21316.2
415.30133	12092.2
418.15738	9118.9
419.14139	66845.6
420.14752	11061.8
421.13593	35303.2
423.29727	81285.8
424.28024	83846.4
425.13101	19200.0
425.28146	15990.5
428.14301	13139.3
428.27539	23312.7
429.12549	15145.4
432.14139	12828.4
432.30835	27822.0
436.28198	11507.4
438.16278	25957.6
438.25897	18630.9
439.14615	41442.0
439.29102	10508.5
441.3074	594617.1
442.28815	153421.5
442.31598	27378.6
443.14188	22340.8
443.29559	27299.3
445.30722	13744.9
446.15292	19959.7
447.29712	66376.2
448.14679	36477.4
448.28064	24562.9
449.13089	35891.1
451.29224	18947.1
452.27676	11840.5
453.12564	32633.0
455.28546	18216.9
456.17316	37517.8
457.15787	29288.1
459.31839	29862.8
464.32278	15314.3
465.17142	12735.9
465.30685	20249.6
466.15686	140220.8
466.28882	52808.8
467.13867	48675.0
467.29214	14384.1
470.15274	9644.8
471.13693	16305.0
474.18445	16836.6
475.16855	12505.3
475.29141	31355.1
477.16272	16148.3
480.27051	13981.7
481.30295	34218.3
483.18381	12123.8
483.31747	67261.7
484.16776	227703.0
484.2804	9449.3
485.17273	28895.0
486.29642	28538.5
489.30722	79679.5
490.25754	14896.6
492.19577	20385.1
492.31836	295374.2
493.30103	285507.9
494.28641	37385.2
494.30939	27201.4
495.17316	27977.2
495.28824	18973.9
497.16403	12025.1
497.29645	11159.3
498.14813	16593.2
501.19479	33849.9
502.17834	166759.1
503.18277	14367.9
503.32242	26174.7
504.30698	136531.5
505.30875	15138.6
507.28165	19839.2
507.31799	200252.0
508.16824	11074.8
508.32147	17408.1
510.18005	10006.7
510.32935	119448.3
511.31122	120981.3
512.31537	20481.4
516.15753	14474.1
520.18805	93056.1
521.33368	928810.1
522.33844	128566.3
525.29193	19130.9
525.3277	168494.3
525.36377	14843.2
526.33154	17689.2
528.33942	311124.0
529.31897	103700.7
530.3266	18828.2
535.31372	12417.9
537.21527	28353.1
538.32538	21830.8
539.30756	62235.1
542.31952	18609.5
543.3396	45822.3
546.18457	9741.2
553.32269	14878.9
554.17737	10578.3
556.33765	18046.0
557.31842	29023.4
558.3288	19299.9
559.31561	18555.4
560.33362	12861.2
561.34985	16191.7
563.17126	14555.4
563.30786	19113.9
564.19714	12877.2
569.33502	15668.4
576.33966	29299.3
577.32428	25659.9
577.36084	28604.9
580.33417	23201.7
587.34473	32739.5
590.31866	61557.5
591.30597	23905.3
594.35016	104744.6
595.34418	13645.8
598.34454	12513.8
599.19281	12149.0
603.34918	45598.4
604.32898	65443.4
604.37219	35667.3
605.35522	131405.6
606.35895	29337.1
607.34985	16988.5
608.32788	40362.7
612.36023	74748.7
613.36206	11480.4
619.33954	12685.1
621.362	49468.6
622.34436	59559.9
622.38507	354963.2
623.38837	88755.8
626.33917	62924.4
628.3728	25321.2
629.37592	10821.8
630.37109	53030.9
632.32928	12251.3
636.32373	18082.4
638.35406	15408.8
639.37122	106850.2
640.35583	89336.3
641.35724	26253.6
645.36261	20475.9
646.3429	14495.9
647.36658	16017.2
648.38367	55900.1
649.38702	13328.6
650.34436	16838.6
653.35297	13356.4
654.33093	17546.7
655.38538	19413.9
656.367	112183.4
657.37988	70339.0
658.37073	40405.0
659.34167	16601.6
660.32556	18376.6
663.37103	15323.0
664.35834	26218.5
665.35455	13679.0
671.36121	19750.1
673.34528	19563.0
673.39941	119620.2
674.33636	27996.1
674.38672	57836.2
677.35382	24389.3
678.33502	16057.2
681.38293	19621.0
691.36108	150701.5
692.37799	48012.9
695.3606	12755.5
699.39526	19642.4
701.35516	26879.7
703.38971	17069.0
708.3938	24743.2
709.37549	215820.7
709.41919	147586.0
710.36554	58827.5
710.42303	34380.5
717.40295	21610.0
719.36163	25459.6
726.40247	35849.0
727.388	286168.5
728.38953	69436.7
736.38977	16966.5
737.37463	29167.9
742.37799	12380.4
744.41833	54269.7
745.39838	209872.6
746.3999	39609.0
750.40564	15196.3
751.38843	15343.9
760.38727	29194.2
761.3775	14982.6
762.42303	32522.3
769.39392	17936.1
770.37769	23805.9
771.36267	13130.9
778.39673	46785.1
779.38617	16833.7
780.38245	12572.1
785.40631	16369.8
787.40009	21362.4
788.38324	137710.0
789.37488	51459.2
795.42841	12317.7
796.40887	59284.8
797.40472	32354.4
802.4314	14219.7
803.41907	34623.0
804.41876	12994.5
805.40887	80194.5
806.39392	474580.9
807.39496	103197.7
808.38208	12439.6
814.41907	62091.0
820.44507	22337.7
821.43219	20376.9
822.43451	16267.4
823.4201	333061.3
824.40485	480129.2
825.4071	109235.2
831.44244	10206.9
838.45667	171670.5
839.45715	38534.5
840.45282	11410.0
841.43073	309285.8
842.41608	469894.2
843.41663	119141.8
858.46088	16220.7
859.44122	508647.7
860.4411	158915.1
872.43188	11221.8
908.46173	25116.9
918.44336	13234.8
925.49146	51933.5
926.48114	29080.2
951.44128	12369.1
969.45862	39942.2
970.45392	13751.6
978.4718	13648.9
979.47388	13143.2
986.48438	14454.8
987.46747	131265.7
988.46735	35002.0
995.50006	12115.5
1004.495	110655.1
1005.48029	175223.7
1006.48151	52255.5
1022.50623	137314.0
1023.48883	263392.7
1024.49146	85337.3
1039.52722	26533.1
1040.5155	692083.6
1041.51904	239841.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001XR
PEPMASS=1040.518681
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 677.2293); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001XR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XR
SCANS=405
ADDUCT=[M+H]+
EXACTMASS=1039.511381225542
FORMULA=N/A
SPLASH=splash10-001l-2869543230-525211f13e77c9d064e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.07098	11291.2
102.0551	79729.7
109.23231	2598.9
111.1169	5358.6
115.05027	10957.2
116.07074	13447.4
119.04895	4725.6
119.08164	39004.2
125.03561	2627.1
125.07092	22681.0
126.05493	9790.2
127.08651	4759.9
129.06599	12179.3
130.05006	9314.2
134.04504	2676.9
136.07582	37935.9
137.07924	4235.0
139.05013	14248.5
143.04529	3814.0
143.08153	25845.6
144.06551	5108.5
144.52541	2518.2
152.82697	2908.6
153.06619	24363.1
154.0498	4019.7
156.07712	8603.0
157.06102	46890.3
158.04507	7225.5
161.09239	18831.7
165.05505	20180.9
167.04553	26321.5
170.09254	27462.8
171.0766	51614.1
171.08344	4822.1
174.08746	46455.5
175.07188	6664.5
181.06102	21025.7
182.08138	147605.4
182.30417	2620.4
183.07712	4141.4
183.08435	5830.3
184.07184	78410.3
184.20616	764817.8
185.05582	69276.1
185.06381	4105.3
185.20949	60668.0
186.05931	3290.0
188.103	7859.0
189.08708	47359.4
190.09019	3077.7
195.07668	8187.5
196.07144	5193.7
197.05583	3476.9
198.08748	10226.9
199.07149	65987.1
202.08237	202007.7
203.06613	4244.2
203.08591	8204.0
206.11398	6334.0
209.05605	5414.3
209.1902	63200.7
209.19965	4295.5
210.19363	5036.9
210.22186	17614.4
213.08728	10532.2
216.09854	8347.8
217.08231	69165.9
218.08566	3913.2
222.08766	5051.6
223.07146	7706.0
224.06706	5872.9
224.87373	2628.6
226.08253	8964.8
226.217	8631.3
227.06639	10620.4
233.09258	9507.5
236.10399	6066.8
237.08696	5456.0
239.06642	2749.4
240.09821	25857.0
240.2323	24373.1
241.08202	11693.9
242.07712	14824.6
243.24312	19054.9
244.09331	6388.8
244.2274	45885.9
245.11407	4253.3
245.23087	6675.6
250.08264	26471.5
250.11917	4534.0
251.06668	4582.4
251.09177	2682.5
251.10287	19328.9
252.23184	5397.8
254.07729	16608.5
254.11374	19747.6
258.10889	9449.6
259.09314	6400.6
260.06717	8195.1
262.07126	10897.6
263.11426	5878.4
264.09842	13824.5
266.2114	7390.0
267.10889	5935.7
267.2435	29662.6
268.09283	42244.7
268.24695	5315.6
269.07736	14346.8
269.09564	2758.2
272.08823	7040.1
272.12338	6755.3
273.10852	4502.4
275.10303	36034.2
276.10681	3515.3
277.09351	4390.0
278.07773	40394.6
278.11395	6964.0
279.09702	14871.9
280.47668	2768.4
281.12473	16844.8
282.10861	14219.3
282.24332	28992.0
283.23764	6006.3
284.08813	7776.6
285.1196	17773.4
285.25403	162221.8
286.10364	63508.5
286.25775	19343.8
288.09787	2781.2
292.0928	5833.4
292.22742	8832.0
295.10394	65691.3
295.23868	12507.6
296.0882	60965.1
296.10587	5983.9
296.12463	11503.9
296.22305	24803.5
297.07224	8107.4
297.10837	38441.2
297.12515	4859.8
297.22635	3117.8
299.13464	16417.8
300.11935	20920.1
303.09811	5997.8
303.12915	13539.9
304.1145	40411.6
304.13074	4419.5
306.10785	4271.1
309.25397	72151.3
309.27054	5182.3
310.10355	9259.0
310.23831	15896.9
310.25784	7684.7
312.26489	4475.1
313.11465	103206.8
314.09879	82685.6
314.11807	10913.9
315.10239	4263.5
317.14597	8232.3
319.10406	5423.7
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1024.50366	4263.7
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END IONS

BEGIN IONS
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989.38409	75679.2
989.41357	141109.2
989.44312	188747.9
989.47266	187833.4
989.50214	137706.2
989.53168	69967.2
1005.3974	52399.4
1005.42767	159350.5
1005.45789	307116.0
1005.4881	435765.3
1005.51837	368575.4
1005.54858	214131.4
1005.57886	63495.3
1006.36865	19687.3
1006.39899	148230.1
1006.42926	392461.6
1006.45953	658344.8
1006.48981	762093.2
1006.52008	530551.5
1006.55042	271931.1
1006.58069	54707.0
1022.4035	34612.7
1022.43451	110673.3
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1022.52759	874667.0
1022.55859	744463.9
1022.5896	432315.1
1022.62061	140113.0
1023.30273	49579.3
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1023.36481	105098.6
1023.39587	141280.4
1023.42694	298490.9
1023.45795	787003.2
1023.48901	1332476.8
1023.52008	1709536.6
1023.55115	1300309.6
1023.58221	729213.0
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1039.42468	41220.2
1039.45654	134605.3
1039.48828	352633.7
1039.52002	658867.8
1039.55188	971249.0
1039.58362	921111.2
1039.61548	559000.6
1039.64722	226177.0
1040.29749	36379.8
1040.32935	196766.5
1040.36108	171547.4
1040.40479	172926.9
1040.43665	361430.3
1040.46851	1022814.8
1040.50037	1969041.5
1040.53223	2929480.5
1040.56396	2745132.5
1040.59583	1685332.2
1040.62769	694922.6
1040.65955	100936.4
1057.30701	101500.9
1057.3396	224597.0
1057.37219	167737.1
1057.41882	148095.5
1057.45142	293793.9
1057.48401	798199.1
1057.51672	1732302.6
1057.54932	2760785.2
1057.58191	3052912.0
1057.6145	2065343.5
1057.64722	1039700.2
1057.67981	195775.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001XV
PEPMASS=1258.853458
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_monohydroxy (delta mass 895.5641) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001XV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XV
SCANS=409
ADDUCT=[M+H]+
EXACTMASS=1257.84615829
FORMULA=N/A
SPLASH=splash10-0f89-0232120920-6eaffc7df6e0a1d5a301
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.48289	23.0
133.33823	20.0
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143.07155	36.0
148.99905	18.0
161.13104	31.0
172.13315	72.0
175.14717	23.0
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195.07523	28.0
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209.11693	20.0
214.14973	23.0
221.19774	23.0
222.18922	14.0
266.24789	24.0
268.19397	19.0
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269.17032	28.0
270.24677	25.0
281.15213	23.0
284.79669	23.0
285.25464	25.0
286.99182	17.0
294.24426	22.0
296.26086	20.0
304.24063	31.0
307.12872	27.0
307.52921	13.0
309.26166	18.0
320.25986	102.0
322.27835	20.0
326.26895	31.0
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338.28009	18.0
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340.15793	26.0
340.27362	16.0
345.21851	16.0
348.26996	26.0
362.30246	17.0
364.3222	15.0
371.33322	22.0
375.32019	21.0
376.32263	45.0
377.3136	13.0
380.3114	49.0
381.21371	18.0
382.09067	24.0
388.32581	86.0
389.32358	77.0
394.32053	23.0
397.26169	14.0
404.35608	26.0
416.34534	32.0
423.36847	27.0
425.37091	20.0
428.35324	37.0
430.38083	20.0
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438.38599	21.0
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442.37137	15.0
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456.38107	77.0
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480.40601	17.0
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525.30859	17.0
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556.49341	16.0
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592.47162	11.0
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598.50739	12.0
604.24542	29.0
612.53186	19.0
620.60944	18.0
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632.55341	17.0
646.55261	20.0
659.19031	18.0
662.6004	17.0
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708.63025	79.0
709.56592	17.0
710.35748	15.0
714.6167	40.0
716.62036	14.0
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726.6817	24.0
732.40161	14.0
732.52753	52.0
732.6283	624.0
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735.67645	14.0
745.81653	19.0
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750.18048	17.0
750.63739	546.0
751.42194	21.0
751.56409	17.0
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752.63739	30.0
752.75946	23.0
753.67328	13.0
754.8479	18.0
762.73895	21.0
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773.70166	32.0
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791.25665	20.0
791.47131	14.0
793.61957	15.0
793.66077	20.0
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802.36035	25.0
810.62244	20.0
814.71545	22.0
828.67236	13.0
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830.66443	42.0
837.16229	18.0
843.42987	26.0
850.36505	12.0
858.84576	29.0
862.86847	14.0
864.67322	58.0
865.60071	14.0
866.63129	20.0
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878.17303	32.0
878.66492	40.0
879.69409	27.0
882.59332	12.0
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883.55731	25.0
883.65839	45.0
883.82184	21.0
884.67926	19.0
887.88098	19.0
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940.78833	12.0
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987.54095	21.0
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1002.01654	17.0
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1016.03656	13.0
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1103.55981	18.0
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1314.93726	18.0
1524.13196	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001XW
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -53.9952; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001XW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XW
SCANS=410
ADDUCT=[M+H]+
EXACTMASS=324.281814869334
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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131.08553	3670.0
133.10118	8158.6
135.10732	2096.8
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139.11194	1218.9
141.12741	1662.7
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149.13252	6290.6
151.14803	1048.0
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154.66173	1035.9
157.10114	1784.7
158.60611	1100.0
159.11687	19072.3
161.13257	7781.9
163.14822	6359.9
170.23814	1107.4
171.11626	3495.8
173.09563	1275.7
173.13252	10237.0
174.90639	1006.4
175.14859	5941.2
177.16382	2631.1
183.13818	2568.9
185.13226	4601.7
187.14815	20114.8
189.16393	8911.8
191.1796	4603.1
197.13248	1533.2
199.14835	2431.1
201.16356	12282.5
203.17937	5863.3
213.1633	3997.1
215.17996	6061.2
217.19572	2066.2
227.17924	6565.6
229.19498	6240.8
231.21156	2094.2
241.19505	6524.7
243.21043	4008.2
255.211	7277.9
269.22684	7323.8
283.2417	3047.5
293.24802	1284.2
307.24231	1971.8
325.16269	2026.5
325.21552	3844.1
325.25342	6513.8
325.28894	82588.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001XX
PEPMASS=327.159295
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -52.125; buddy atomic difference: -3C, -16H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001XX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XX
SCANS=411
ADDUCT=[M+H]+
EXACTMASS=326.15199453
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001XY
PEPMASS=327.214554
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=26.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001XY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XY
SCANS=412
ADDUCT=[M+H]+
EXACTMASS=326.20725374
FORMULA=N/A
SPLASH=splash10-056r-0796000000-4b9bffbfa1c73cc15905
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2005.26562	20.0
END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=26.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000001XZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001XZ
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Y0
PEPMASS=341.244643
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -38.0397; sirius atomic difference: -6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Y0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Y0
SCANS=414
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ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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141.08847	121.0
143.08432	760.0
144.09146	233.0
145.09955	2516.0
146.10483	308.0
147.11479	2287.0
148.11713	341.0
149.06128	151.0
149.12994	443.0
150.13242	112.0
151.03709	107.0
151.07396	86.0
151.10881	178.0
153.05057	77.0
153.08992	228.0
155.08543	211.0
156.0896	306.0
157.09952	1677.0
158.10577	482.0
159.08051	127.0
159.11502	2897.0
160.12143	390.0
161.0943	143.0
161.13078	1689.0
162.09802	83.0
162.13367	303.0
163.07332	204.0
163.11012	262.0
163.14676	466.0
164.14909	76.0
165.08911	226.0
167.08333	112.0
167.10551	212.0
169.10005	1024.0
170.10442	222.0
171.07991	154.0
171.11543	6203.0
172.1207	840.0
173.09451	175.0
173.13077	3455.0
174.13324	399.0
175.1102	362.0
175.14816	616.0
177.09056	147.0
177.12236	142.0
177.15953	142.0
179.10593	345.0
179.14203	102.0
180.10451	177.0
181.12061	494.0
182.10794	196.0
183.11403	568.0
184.12105	113.0
185.09831	116.0
185.13086	2633.0
186.13477	652.0
187.11014	92.0
187.14613	2120.0
188.15088	266.0
189.12578	283.0
189.16139	346.0
190.16692	148.0
191.06642	86.0
191.1035	171.0
191.14182	117.0
193.09511	140.0
193.12033	367.0
194.12239	81.0
195.11398	273.0
195.13635	307.0
196.12422	84.0
197.13008	1298.0
198.13507	380.0
199.14624	3196.0
200.1516	408.0
201.12115	109.0
201.16223	615.0
207.13673	378.0
208.13876	110.0
209.07736	105.0
209.13245	253.0
210.13562	129.0
211.14529	809.0
212.15424	233.0
213.12694	806.0
213.16226	2061.0
214.12314	227.0
214.16782	417.0
215.14064	694.0
215.17712	470.0
217.08949	85.0
217.12096	119.0
217.15497	145.0
219.13545	197.0
221.1279	76.0
221.15071	260.0
223.1454	264.0
225.16104	433.0
226.16338	122.0
227.14343	186.0
227.17676	1178.0
228.18005	155.0
229.15732	341.0
229.19402	107.0
231.13626	1206.0
232.1395	294.0
233.15114	2559.0
234.15416	478.0
235.16359	138.0
237.16096	307.0
238.16374	85.0
239.17804	1310.0
240.17581	198.0
241.15895	211.0
241.19247	159.0
242.19878	151.0
243.13669	157.0
243.17326	136.0
245.15109	696.0
246.15565	103.0
247.1676	786.0
248.16925	177.0
249.16203	80.0
253.19313	170.0
254.19983	1227.0
255.20116	251.0
257.14893	119.0
259.1647	597.0
261.17941	163.0
262.18472	86.0
263.16776	103.0
264.17905	82.0
265.18448	130.0
266.2027	167.0
267.17325	130.0
269.19296	80.0
271.16837	180.0
273.18024	233.0
275.16107	81.0
277.21207	486.0
278.2171	134.0
279.20673	811.0
280.20862	161.0
281.22348	3031.0
282.22925	489.0
283.23715	333.0
285.1821	260.0
286.18689	138.0
287.19653	286.0
293.1727	325.0
294.18085	104.0
299.19968	127.0
305.22043	559.0
306.21674	118.0
307.24289	162.0
313.21512	118.0
323.23358	609.0
324.24069	79.0
325.25891	201.0
341.24377	6333.0
342.19733	83.0
342.24817	1459.0
343.25946	319.0
344.26675	116.0
1367.27551	81.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Y1
PEPMASS=341.247842
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -38.0365; sirius atomic difference: -6H, -2O; buddy atomic difference: -6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Y1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Y1
SCANS=415
ADDUCT=[M+H]+
EXACTMASS=340.240541628949
FORMULA=N/A
SPLASH=splash10-06r6-1923000000-bbdbb3bdd165992bf908
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.0809	891.4
52.75535	1005.1
55.05474	3483.6
57.07041	2192.4
60.34007	918.4
60.82341	1010.7
67.05463	7732.4
68.53375	953.8
69.03389	1601.5
69.07026	7657.7
71.04948	1494.4
71.08588	1542.6
72.08114	4272.7
75.58871	1227.9
79.05444	6837.2
79.15044	967.2
80.80318	964.4
81.07011	23360.0
83.04925	1122.4
83.08576	8829.5
85.02865	1981.7
85.06498	3932.0
86.09655	3048.6
88.67568	1215.7
89.05975	2059.9
90.46861	1051.3
91.05428	6456.9
91.88927	1133.0
91.89194	4943.8
93.07004	21825.0
95.04923	2773.8
95.0828	1974.9
95.08562	21920.5
97.06487	3649.2
97.10136	2576.4
99.08054	4236.1
101.02351	1364.3
105.03363	87620.4
105.06999	18484.1
107.04923	2661.9
107.08563	31437.9
108.0888	1943.7
109.0649	4061.7
109.10134	16823.3
110.1046	1812.2
111.08044	5944.1
113.05988	1603.7
113.09652	1204.5
113.3792	1209.4
115.85511	1173.5
117.06995	3386.8
119.08569	19122.3
120.0888	1850.4
121.10131	19062.5
122.10467	1618.1
123.08047	3817.2
123.11683	7237.3
125.09623	4012.3
126.16589	1247.7
129.07004	2068.4
131.08568	13083.3
131.38104	1175.0
133.06462	1413.7
133.10135	26470.1
134.10442	1199.0
135.08055	2842.1
135.11696	16321.1
137.09639	2552.1
137.13243	1333.2
139.07607	1243.4
139.11172	2510.4
143.00691	1001.6
143.08572	6895.9
145.1013	18133.1
146.10442	1532.7
147.11697	21461.9
148.12039	1323.2
149.0963	5024.7
149.13275	8648.8
150.136	1073.5
151.07545	1511.4
151.11192	2472.2
153.09108	2430.5
153.12726	1356.1
153.57738	1212.3
155.07047	1721.5
157.10123	9150.2
159.11099	1935.5
159.11705	24243.7
160.12047	3374.3
161.09633	2899.5
161.13263	16226.0
162.1356	1422.6
163.07552	136025.9
163.11191	3032.8
163.14816	3743.6
165.12743	2239.8
167.10669	4623.4
169.10155	5524.3
171.11697	25151.8
172.12029	4610.2
173.09634	2206.6
173.13277	14326.5
174.13576	2087.1
175.11189	2825.4
175.14832	9304.4
177.1273	2442.1
179.10652	8056.2
181.10117	1444.7
181.12247	2651.0
182.11789	1388.4
183.11653	1720.0
185.13263	15613.7
186.13579	1566.2
187.11157	1489.6
187.14822	12406.6
188.50272	1384.9
189.12808	1957.2
189.16382	4375.2
191.10674	3907.8
191.14375	1137.0
193.12241	5588.8
195.11703	2224.9
195.13843	2173.3
197.13286	7930.7
199.14828	14865.4
200.15146	2669.7
201.1274	2336.0
201.16393	6825.3
205.12146	1525.5
207.13814	1751.5
207.17427	1575.6
209.13269	1537.1
209.15288	1291.4
211.14821	3134.6
213.12755	13095.6
213.16389	24931.2
214.13095	1385.3
214.16714	5067.8
215.1067	1306.0
215.14365	2822.6
215.17969	5473.8
217.12263	2160.8
217.15901	2424.5
221.15376	2526.3
223.14833	2080.0
225.16409	2519.5
226.13156	1378.8
227.14334	3733.5
227.17952	6015.6
229.15891	5241.7
229.19545	1546.8
231.13802	13608.7
232.14143	1463.4
233.15384	9642.6
235.14873	1937.4
235.16878	1467.6
237.1646	1830.9
239.18002	3937.1
241.15866	3628.3
241.19551	3005.0
243.17516	1247.5
245.15388	5984.3
247.16965	9962.5
249.14874	1314.6
249.18449	2018.2
254.20259	4457.6
259.16953	5540.5
261.1853	1930.7
267.17404	1456.6
271.16931	1957.1
273.89178	1207.3
275.20157	2901.0
279.21094	9174.9
280.21448	2012.6
281.22647	21343.5
282.22964	6489.9
283.24176	4578.7
285.18491	3842.7
287.2005	1692.7
289.17975	3228.3
295.2428	2314.0
295.78012	1617.8
299.19992	1493.2
305.22723	11983.1
305.24606	1890.0
306.23056	2566.3
307.19016	3566.4
307.24231	3715.2
323.18573	1398.7
323.2374	18387.0
324.24124	4069.3
324.29022	4807.6
325.20059	1510.4
325.25259	5338.6
325.27087	1408.2
325.29282	1626.2
340.59894	1461.8
341.24783	170181.7
341.31693	4999.4
342.25128	48502.7
343.26434	16438.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Y2
PEPMASS=341.248448
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -38.0359; sirius atomic difference: -6H, -2O; buddy atomic difference: -6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Y2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Y2
SCANS=416
ADDUCT=[M+H]+
EXACTMASS=340.241148397225
FORMULA=N/A
SPLASH=splash10-0006-3933000000-216e226c25aca6d2ea5b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.807	887.3
51.65995	883.7
54.05303	859.5
55.01838	2304.9
55.05481	6941.2
57.03403	2328.2
57.07042	5905.7
58.06562	1100.6
64.43973	1010.6
67.05463	14148.5
69.03388	1892.6
69.07027	17035.1
70.06557	2664.9
71.0495	5039.7
71.08591	11686.6
72.08105	3624.6
79.05448	9874.6
81.07011	46255.4
81.07198	749.2
82.07355	1604.4
83.04926	3006.2
83.08575	14932.7
84.26571	1361.6
85.02861	10712.9
85.06503	7876.5
86.06011	1690.4
86.0966	4098.3
87.04431	1905.5
91.05437	8695.4
93.07001	40317.0
93.07436	1285.7
95.04921	8101.2
95.08566	51311.0
95.08868	2594.1
96.08895	2707.9
97.06492	11368.9
97.10133	10587.5
99.04423	3135.9
99.08057	9700.8
100.11212	1533.6
104.27691	1042.6
105.03354	4225.2
105.06998	24831.4
106.07316	1252.3
107.04918	2980.1
107.08562	49146.9
108.08881	1716.8
109.06493	9383.5
109.10131	35684.5
111.08057	12714.1
111.11692	2541.0
113.05985	3033.7
113.09628	1317.5
115.36671	1319.8
117.06993	6220.5
119.08564	27697.5
121.06475	2041.0
121.09684	1375.5
121.1013	41585.7
121.10468	724.0
123.08045	7309.7
123.11696	20307.3
124.12023	1810.9
124.4333	1187.8
125.05965	4319.4
125.0962	9550.3
127.07549	4473.3
127.11173	1789.2
129.06998	3339.6
130.07306	1090.8
131.08557	14338.9
132.10236	1429.3
133.06461	1560.7
133.10126	31016.3
134.10454	1196.8
135.04398	1543.6
135.08044	7484.7
135.11688	30733.3
136.12021	1182.9
137.05992	2113.9
137.09618	9236.0
137.13245	7824.9
138.13602	1521.9
139.0755	3409.0
139.11203	6308.8
141.09076	2751.4
142.1227	5422.8
143.08565	5583.6
143.10651	1829.8
145.1013	21398.8
145.17993	1411.8
147.08054	3654.3
147.11104	1267.3
147.11693	33635.6
147.12247	2588.4
148.12013	3117.0
149.09625	7392.8
149.13271	19915.6
149.81801	1231.9
150.13614	1567.9
151.07526	7106.4
151.11197	9069.8
151.14838	2214.9
152.07109	5701.6
152.20488	1164.9
153.09114	6991.1
154.12254	2929.0
155.08546	1274.6
155.10675	4141.2
156.13849	1497.9
157.10153	10235.5
157.12216	1310.8
159.11702	24818.0
160.12045	3542.9
161.09628	6632.6
161.13261	26254.1
162.13576	2124.1
163.07567	8319.3
163.11177	8606.1
163.14835	8284.9
165.091	4589.1
165.12747	2912.1
167.10689	9253.9
169.10114	5673.4
169.12225	2418.9
171.1019	1915.0
171.11696	26295.9
172.12048	3621.6
172.13318	1502.0
172.9073	1115.3
173.08054	2129.3
173.09627	5066.8
173.11697	1914.4
173.13264	20635.2
174.13588	2564.6
175.07536	2611.4
175.11182	3950.3
175.14835	15162.4
177.09125	3897.7
177.12749	4501.4
177.16415	3502.7
179.10672	11445.0
181.12222	5138.4
182.0968	1490.5
182.11772	3340.7
183.10162	2906.6
183.11713	2937.1
185.13271	17617.3
186.13588	2106.2
186.14827	1268.7
187.11205	2545.7
187.14838	11608.0
188.1521	1936.1
189.11214	2167.5
189.12775	2184.3
189.16405	13413.8
191.10626	5850.1
191.14294	2350.8
191.17931	1973.7
193.08598	2448.6
193.12236	8773.5
194.15433	1347.9
195.11703	1834.1
195.1377	4795.3
196.13315	3692.7
197.11751	1757.4
197.13237	10116.7
199.14827	19010.0
200.15131	2445.7
201.10675	1264.9
201.12761	2974.2
201.16377	11034.9
203.14336	2995.6
203.17982	3614.9
205.1228	1501.9
205.15921	1623.7
207.10217	1339.5
207.1382	6744.4
207.17476	2141.5
209.13283	2078.1
209.15384	1513.4
211.14812	4919.2
213.12747	13157.4
213.16397	25925.5
214.13101	2093.0
214.16753	3919.2
215.10756	1541.4
215.12776	1711.4
215.14322	3919.8
215.17998	12811.8
219.13849	3997.2
221.15427	4571.3
223.14839	1632.9
225.16417	3873.0
227.14323	3706.0
227.17938	6271.2
228.14766	1571.9
228.15938	2603.6
229.12253	1322.5
229.14304	2116.6
229.15916	3950.3
231.13824	13655.2
231.17459	2378.5
232.14177	2348.6
233.15376	12213.7
234.15794	1403.1
235.16948	2063.3
241.15919	3849.1
241.19528	2586.3
245.15402	7782.2
246.15689	1811.9
247.16951	11752.9
249.16414	1531.2
249.18491	4507.9
251.1795	1718.1
255.21025	1525.8
259.16992	7656.5
260.17236	1480.2
261.18539	10162.6
263.16431	1416.9
263.2005	1556.3
265.17999	2765.8
265.19388	1282.9
271.16974	7996.6
273.11151	1700.2
273.18567	3207.1
275.20056	3077.8
277.17987	1404.0
277.21689	2380.2
279.19583	3835.7
279.21118	7906.9
280.21381	1855.4
281.19061	1853.5
281.22668	23055.4
282.23013	4955.0
283.24197	7627.8
285.18488	1804.9
287.16422	3926.8
287.20123	3588.4
287.23666	1387.5
288.16776	1606.9
289.18002	10193.6
289.21634	1826.5
293.21164	1669.4
295.2424	3268.1
305.17535	3919.5
305.21115	3511.6
305.2269	8664.7
305.24762	5102.8
307.17462	2028.0
307.19043	8447.0
307.22705	1577.5
307.24213	6321.9
307.26123	1425.6
313.10657	1341.9
314.21381	1238.4
323.18567	2805.0
323.23721	19261.4
323.27686	1327.3
324.2406	5961.8
324.2908	1758.6
325.20132	3168.1
325.25272	10551.3
340.24911	6340.6
341.1767	1909.5
341.24796	171402.1
341.28162	3608.1
341.31644	4465.6
342.25104	44131.5
343.07553	2132.5
343.20645	1277.8
343.2641	31984.2
356.84848	1228.2
358.54221	1390.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Y3
PEPMASS=342.227496
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -37.0568; sirius atomic difference: -5C, -7H, 1N, 1O; buddy atomic difference: -5C, -7H, 1N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Y3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Y3
SCANS=417
ADDUCT=[M+H]+
EXACTMASS=341.22019625064
FORMULA=N/A
SPLASH=splash10-002k-5931000000-f60838b1a3deeb416fef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.60961	1060.0
55.05475	12296.3
57.03402	20135.9
57.07049	3197.3
58.06564	2926.3
59.07348	7667.6
60.08119	6178.3
67.0546	29866.4
69.03395	6221.1
69.07009	10553.8
70.06559	2114.0
71.04942	5409.4
71.08601	1480.9
73.06529	1244.6
76.03958	60952.5
76.04395	1955.4
77.00575	1694.5
79.05441	18023.8
81.07006	40310.0
82.90218	1083.2
83.04946	1891.3
83.08577	24076.4
85.02856	55541.1
85.06488	7917.0
86.03201	15344.6
86.0966	3130.3
87.03294	1303.6
87.04403	1361.8
90.05502	8924.4
91.05418	7943.4
93.06992	29241.7
95.04913	2498.8
95.0856	108839.7
96.08887	5897.8
97.06467	7135.3
97.10129	43080.1
99.04443	1593.9
99.08054	10983.3
105.03265	1386.3
105.07004	16348.7
107.04892	2286.4
107.08556	42696.9
109.06514	6045.6
109.10126	39399.7
111.08026	9763.2
111.11668	1743.4
113.05965	1565.4
113.09602	1971.7
116.07062	11717.1
117.06986	7861.3
119.08552	25307.3
121.1012	37435.0
123.08053	36341.2
123.11689	8750.0
125.05981	1991.6
125.09615	68496.4
126.09947	1584.6
129.06972	6009.4
131.08553	12290.2
133.10118	31728.9
135.07999	10203.9
135.11671	29025.0
137.05975	7484.0
137.09624	5692.8
137.13295	2141.7
139.11288	1389.9
141.09106	2949.1
143.08557	7301.1
143.10646	2818.1
144.10239	1976.5
145.1015	14088.5
147.08006	1850.9
147.11699	33810.3
149.09633	6851.5
149.13243	18930.1
151.07524	2096.9
151.11159	5217.2
153.0912	13933.6
157.10124	6632.2
159.07996	2296.7
159.10361	2005.2
159.11702	10672.4
161.09666	2578.2
161.13266	19333.4
162.13634	1744.5
163.11174	2434.1
163.1483	14203.5
164.10631	2105.5
165.0912	7572.7
165.12689	1760.5
167.10631	2876.2
167.14336	1658.1
170.1178	2444.9
171.10156	23572.9
171.11714	9124.0
173.13223	13778.3
175.11151	5102.7
175.14833	44493.1
177.12724	6201.7
177.16405	6790.9
179.10655	5841.0
180.14626	2190.3
181.12204	8948.0
182.11757	50996.9
183.11954	2510.5
183.13789	1558.0
185.1322	9681.9
187.1483	10711.7
189.11212	113707.4
189.16342	7759.3
190.11606	2952.5
191.10555	1507.3
193.12213	7219.4
193.15875	35872.7
194.16226	1336.7
195.13805	3164.2
197.13185	1502.5
199.14882	2142.8
200.1281	32250.5
201.13014	1605.6
201.16382	11099.7
203.14476	2317.5
203.17929	14805.5
205.15918	2088.0
207.138	7188.7
209.15269	2127.5
210.11252	8263.2
213.16318	13901.5
215.14391	5798.4
215.17967	13347.5
217.1584	1695.4
221.15373	6455.0
221.18936	2781.7
222.18585	6372.4
227.18082	1367.1
228.12318	35598.4
229.12531	1637.9
229.15822	1893.9
231.17383	9185.8
233.15359	12358.8
235.16954	1724.8
243.17474	1769.4
245.1532	1960.0
247.16861	15086.2
249.18497	74596.4
250.17982	12170.5
259.1684	1573.6
261.1839	7808.9
264.14236	1777.3
267.19507	27670.9
268.19077	37216.9
269.19241	1776.5
278.21201	7407.7
281.22678	5056.6
282.17862	2668.7
283.24072	12495.6
287.20053	2921.1
288.16626	1816.3
289.17752	1914.0
296.22238	6392.7
306.20633	6707.8
307.18912	1573.4
307.23923	9504.4
324.21765	31304.5
325.21936	2734.3
325.25183	15050.7
341.25146	22090.5
342.17667	1885.0
342.22714	6700.0
342.2634	3654.4
343.10239	2044.0
343.26331	77783.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Y4
PEPMASS=343.188022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0963; sirius atomic difference: -2C, -12H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Y4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Y4
SCANS=418
ADDUCT=[M+H]+
EXACTMASS=342.180722041857
FORMULA=N/A
SPLASH=splash10-0a4m-7921000000-abc2b25551bf56fdbb8f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.00277	927.3
55.05499	10176.9
57.07063	24646.2
58.0658	971.1
59.05009	1921.3
65.68159	828.2
67.05477	2263.1
79.05505	914.4
81.0704	4569.9
83.0861	10559.5
89.0602	3085.7
93.07062	4327.7
95.08601	4952.8
98.9846	23931.2
101.09646	7712.9
105.07067	4682.5
107.08589	5408.6
109.10168	5234.0
112.08905	1087.8
119.08597	4030.8
120.9209	806.9
121.10147	7013.8
122.72405	776.9
123.11742	1653.4
125.00012	6019.8
127.53532	1076.8
131.08505	1349.1
133.1011	5001.7
135.1169	7798.3
143.01038	13156.3
145.10094	2368.8
147.11688	6304.1
149.13229	4561.4
155.19418	858.5
159.11642	2402.0
161.13264	5951.9
163.14848	2413.4
171.11678	2056.1
173.13293	4078.0
175.14836	4269.2
185.13283	1103.6
187.14821	2191.6
189.16342	1726.9
199.07307	2762.6
201.16353	3603.7
214.40558	1147.8
214.43027	1008.3
215.17967	3194.9
221.15343	1432.1
233.15338	2437.3
240.23207	5398.1
243.09933	3843.7
247.16896	2409.8
261.18546	1137.3
267.76166	837.1
281.2265	1160.0
283.2402	1727.3
307.24103	1321.4
325.25241	1981.3
343.26282	10235.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Y5
PEPMASS=343.211475
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0728; sirius atomic difference: -5C, -8H, 2O); potential ISF; spectral match to CCMSLIB00000847642, NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Y5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Y5
SCANS=419
ADDUCT=[M+H]+
EXACTMASS=342.204174745624
FORMULA=N/A
SPLASH=splash10-0079-3962000000-25903e8e96d442226037
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.69457	979.0
55.05482	6108.4
56.89773	982.0
57.07034	5178.3
58.39254	981.0
60.08115	1834.3
61.04012	2234.7
62.76366	1001.1
67.05456	17262.3
69.07015	11250.9
70.03704	1190.4
71.04937	6985.4
71.08587	5390.1
77.00578	5562.4
79.05436	12242.5
80.72062	1164.3
81.03374	2423.7
81.07001	32842.6
81.16484	1281.8
83.04916	1814.6
83.08551	14591.9
85.02851	19493.8
85.06489	7122.1
86.03167	1393.0
86.09637	1579.2
87.03252	1808.5
87.04408	11612.4
91.05421	14430.2
93.06984	22775.9
94.03211	2405.6
95.04928	6823.7
95.08563	37490.1
96.089	1882.7
97.06474	8897.9
97.10144	2999.1
99.04375	1795.6
99.08041	8620.5
101.05967	1830.5
102.05489	1245.1
105.03355	2254.7
105.06994	14391.7
107.0492	7620.9
107.08549	22363.4
109.06506	5869.3
109.10112	20666.1
111.04398	6507.7
111.08043	7555.4
113.05981	1950.4
113.09612	2310.3
115.03851	1431.5
117.06986	5596.9
119.08558	24163.4
120.08912	1614.3
121.06487	6329.6
121.10114	35430.5
122.02679	4992.3
122.10518	1549.1
123.0806	13878.1
123.11692	8018.9
125.05948	4862.6
125.09608	7112.0
129.07024	6941.7
130.05017	3163.2
131.08565	20634.5
133.06476	1864.5
133.1011	25810.9
134.10379	2299.1
135.08064	10661.7
135.11667	18153.2
137.05988	1586.0
137.09605	8273.1
137.13223	2332.0
139.0226	1535.0
139.07556	5783.8
139.1116	2258.8
141.06961	1771.9
143.06955	1649.7
143.08521	11429.5
145.06505	1919.6
145.10114	21009.8
146.10487	2327.4
147.08015	5062.7
147.11668	21981.5
148.06042	4951.0
149.09636	13826.2
149.13239	10228.5
151.07562	5162.5
151.11151	12429.4
152.11485	1762.1
153.09091	5685.9
155.07123	1426.7
155.08546	3060.0
155.10643	1726.6
157.08894	2340.8
157.10004	9501.7
159.07971	2481.7
159.11661	22109.9
161.09616	8113.8
161.13234	25138.3
162.13625	1685.7
163.07558	6711.6
163.11182	8553.5
163.14864	8817.7
165.09096	7978.3
165.12746	2845.1
166.09456	1547.7
167.10643	9970.9
169.10153	7856.4
171.11694	7247.4
172.12062	1979.5
173.09613	8779.3
173.13313	11004.3
175.11203	8215.6
175.14847	12993.2
177.09091	6600.3
177.12695	3113.5
177.16411	2812.7
179.1071	8830.4
179.14336	1211.8
181.12268	10368.0
183.10277	1698.0
183.11737	8480.6
185.09648	2732.7
185.13249	7941.0
186.13429	1784.9
187.1118	13117.6
187.14812	8812.0
189.09003	2348.7
189.12733	2128.6
189.16364	7878.8
191.1071	14332.2
191.14374	1575.4
193.12256	6445.9
193.15855	1810.3
197.13254	4814.8
199.14813	5132.5
200.1519	1379.6
201.12738	2703.8
201.16376	23251.7
203.1441	2739.9
205.1226	8760.0
205.15895	3054.1
207.11908	1508.3
207.13792	6781.2
209.13469	4110.3
209.15366	1530.0
211.11278	2343.0
211.14839	8080.3
215.14381	6737.0
215.1796	11331.7
217.15912	2183.9
219.17525	1816.5
221.15352	6524.4
225.164	26995.1
226.16733	2536.7
227.18019	2209.3
229.15839	8201.9
231.13737	2211.4
233.15402	9733.8
233.18977	1528.4
235.14803	10823.1
235.16913	3812.9
243.13853	2132.7
243.15096	1768.5
243.17403	25704.0
244.17719	1923.5
245.15332	4685.7
247.16936	13424.2
253.15839	21968.2
254.16142	2131.8
261.1846	39484.3
262.18753	2802.3
263.16397	3024.2
263.19907	2643.3
271.16895	74387.8
272.1712	10248.0
273.18536	2937.3
279.19507	12801.6
279.22144	1532.2
283.24112	6885.6
289.17932	125390.3
290.18372	12517.9
291.16	2283.3
291.19537	2480.1
307.15439	2684.4
307.18973	48638.2
307.24063	5338.3
308.19373	2558.1
309.17059	1586.6
325.20081	14519.4
325.25336	7451.1
342.25302	16017.3
343.15015	1617.6
343.22559	2598.5
343.26312	54060.0
344.1882	10412.0
344.26407	2674.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Y6
PEPMASS=343.225804
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0585; sirius atomic difference: -1C, -8H, -1O; buddy atomic difference: -1C, -8H, -1O); potential ISF; spectral match to CCMSLIB00013032473, ILOPROST [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Y6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Y6
SCANS=420
ADDUCT=[M+H]+
EXACTMASS=342.21850448919304
FORMULA=N/A
SPLASH=splash10-052g-4922000000-27addb8f991218638fd7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03942	6788.1
55.01869	12045.5
55.05505	44791.7
56.95009	2412.9
57.03431	8052.2
57.07069	11124.7
58.06611	2827.4
61.01129	2488.4
61.85789	2374.4
65.03935	6678.6
67.05495	68137.7
69.03431	9677.9
69.07053	31016.7
70.06575	24610.9
71.04987	10907.1
71.08624	9734.4
71.73779	4896.3
72.08151	7393.3
77.03898	3718.9
79.05486	54682.9
81.03398	8319.7
81.0705	98478.0
83.04978	21266.4
83.08602	17982.7
84.04475	5031.5
84.08143	12387.6
85.02902	6375.1
85.06538	16449.2
85.10219	2623.2
86.09694	14695.8
87.02696	5035.3
91.05472	64046.7
93.07037	82244.3
95.0498	18481.4
95.08603	104922.7
96.08119	4670.7
97.02888	3299.3
97.06531	16303.8
97.10162	10444.5
99.0445	14464.7
99.08082	9970.1
101.05997	5900.7
105.06326	5394.3
105.07037	97554.8
107.04945	14022.7
107.08595	82087.0
109.06503	21807.4
109.10154	60015.1
110.07193	2916.9
111.04475	6500.7
111.08072	11090.4
113.05967	3982.6
115.05473	4820.4
116.07099	7452.9
117.06994	22478.5
119.0858	77871.0
120.0808	4854.6
121.0649	11823.8
121.10143	57088.3
122.06013	3088.0
123.04423	5662.6
123.08065	16546.2
123.11713	15827.1
124.07576	2695.6
125.09658	12613.6
128.06226	6782.8
129.07007	22404.0
130.07805	3923.6
131.08568	40208.2
133.06473	5847.3
133.10144	53811.9
135.08047	17484.6
135.11699	61239.7
136.07574	22071.4
137.05992	7409.0
137.09633	12754.8
140.07048	2859.8
141.06984	7319.2
141.09192	3038.0
142.07782	5940.9
143.08556	24932.5
144.09332	6529.7
145.06496	9202.7
145.10126	53317.1
147.08034	11869.8
147.11688	70416.8
149.09651	17536.6
149.13272	31546.5
151.07536	4410.5
151.11171	5180.6
153.09157	5412.5
155.08556	16543.7
155.1067	7062.1
156.09328	4008.6
157.10115	30423.0
158.10927	3055.5
159.08072	8733.0
159.10452	3779.5
159.11711	38044.1
161.09628	9835.6
161.13255	54751.4
162.09172	3625.4
163.07571	3625.1
163.11188	12135.9
163.14801	8575.4
164.07072	15613.2
165.07086	3969.0
165.09131	6541.4
165.12787	3190.9
167.0853	3848.7
167.10715	3576.7
169.10101	20479.8
171.08105	5122.9
171.10335	4470.3
171.11696	24180.1
173.09628	5134.5
173.13286	24693.6
175.11217	10048.7
175.14798	15015.5
177.09094	6049.3
177.12788	13671.5
177.16345	2951.5
178.07314	4102.6
179.08578	4453.4
179.10651	5566.9
181.10089	8333.3
181.12303	10087.5
183.11723	11702.1
185.09642	5893.6
185.13277	11890.1
187.11226	8986.9
187.1479	21654.3
189.11285	3014.9
189.12747	7828.7
189.16383	6785.0
191.10628	4445.5
191.14421	4247.2
193.10295	4130.1
193.12314	7329.0
195.11696	9737.6
195.13788	15353.0
197.13292	14590.3
199.11288	3831.5
199.14912	12638.9
201.12689	5105.4
201.16373	20356.4
203.14401	3814.3
203.17944	6152.2
207.11751	4823.6
207.13731	6551.2
209.13266	9236.0
209.15305	4782.2
210.11444	5166.1
211.1232	12489.8
211.14827	8091.4
213.12773	5289.5
213.16336	8307.6
215.10855	2824.1
215.14313	10474.6
215.17943	9550.6
217.15813	4328.8
219.13792	4680.4
223.14799	7204.6
224.13036	3219.2
225.1405	4680.6
225.16321	6250.1
228.04756	4113.1
229.12308	3320.9
229.15804	3691.8
229.19469	5354.8
233.15442	5678.3
235.16949	4865.6
237.16357	4277.2
238.84256	3131.0
240.23216	76470.8
241.15865	5179.4
243.13908	4389.2
243.2112	4268.3
247.17007	7475.5
249.16528	3784.7
251.17912	3264.6
253.19524	4388.9
255.21184	3296.4
259.16949	3407.4
261.18533	5585.1
267.1741	3943.1
269.1283	4974.5
269.19116	6132.5
269.22321	3008.1
271.17029	3414.0
279.21078	9690.8
283.09738	7233.0
283.14392	6628.1
283.20914	5986.6
283.23996	4202.1
285.1871	2977.5
287.19824	2856.5
289.17966	4330.4
293.21021	6398.7
297.15079	4684.5
297.22122	8805.6
307.20535	6480.3
307.2413	3196.6
315.19528	2925.9
325.07178	4428.2
325.10947	5055.9
325.14606	4801.6
325.18259	4359.7
325.2157	46774.8
325.25375	18712.4
327.04791	3163.5
343.0795	12184.3
343.11932	14330.9
343.16519	58054.1
343.22659	51237.4
343.26355	142758.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Y7
PEPMASS=343.226337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.058; sirius atomic difference: -1C, -8H, -1O; buddy atomic difference: -1C, -8H, -1O); potential ISF; spectral match to CCMSLIB00013032474, ILOPROST [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Y7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Y7
SCANS=421
ADDUCT=[M+H]+
EXACTMASS=342.21903680566703
FORMULA=N/A
SPLASH=splash10-000f-1922000000-a38436b7337eaff01893
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.23592	854.3
51.57203	881.9
55.05464	3186.2
57.07041	1605.0
57.18095	893.6
67.05451	6503.3
67.61665	976.3
69.07012	5077.8
71.08575	1454.4
71.53972	1112.2
72.50046	1146.2
79.05434	6302.5
81.03344	7778.9
81.07008	16760.0
83.0491	1552.5
83.0856	7149.5
85.06465	1675.0
91.05409	6053.9
93.06981	20623.2
93.98698	1063.4
95.04905	11070.5
95.0854	23542.4
97.06478	3254.3
97.10107	2607.6
101.0596	1584.6
105.06992	13535.8
107.04913	2550.6
107.08543	25402.9
107.09201	2347.9
109.06478	3539.9
109.10107	15119.6
111.08016	3160.4
111.11662	1240.9
112.11195	1805.0
117.06964	6104.6
119.0854	15265.0
121.06473	14288.1
121.10107	16399.5
123.08044	2962.9
123.1167	7258.1
125.0591	1548.1
129.06973	2530.0
131.08536	14441.8
133.06459	2855.8
133.10107	20988.3
135.08028	118891.4
135.11661	10598.2
137.09619	6147.8
137.13292	1646.7
139.0753	8812.8
140.1066	7257.9
141.1105	4655.9
143.08514	6524.3
145.06517	1677.4
145.10098	18604.5
147.08028	7545.9
147.11667	19001.8
149.09613	12078.4
149.13214	7872.0
150.09985	1353.8
151.11156	2924.9
151.14804	1306.1
153.09113	6316.4
155.08543	3094.0
157.10144	10832.1
158.11728	3216.1
159.08075	1914.1
159.11681	16134.3
161.09589	10298.8
161.1324	11350.3
163.07497	1777.6
163.11147	5032.1
163.14804	5305.5
165.09091	3669.6
167.10631	10447.4
169.10089	4943.3
171.11642	9310.4
173.09627	2103.9
173.13193	9885.6
175.11166	11943.3
175.14827	5457.5
177.09073	2081.8
177.12747	6045.9
177.16328	6710.9
179.10612	2186.6
181.10117	1318.5
183.11685	7274.9
185.09554	2291.7
185.13254	10683.9
187.11127	4107.2
187.14766	10162.5
189.12733	5238.8
189.16299	3470.5
189.54053	1185.5
191.10648	1603.0
191.14305	2394.7
191.17909	1276.2
193.12141	7162.8
195.11736	2742.6
195.13551	1386.1
197.13188	4364.2
199.1114	1961.7
199.14833	8698.5
201.12656	2752.4
201.16338	4160.2
203.10626	2509.1
203.14267	4782.3
203.1801	1708.4
205.12184	3102.7
205.15881	1706.7
207.13797	4432.7
209.13234	3973.6
211.11206	1970.8
211.1488	6498.1
213.12752	1929.5
213.16382	5358.5
215.14279	4067.8
215.17943	4188.6
217.12227	2534.6
219.09869	1430.6
219.13745	1942.5
219.17389	1727.8
221.51001	1328.2
223.14816	3374.5
225.16318	3621.6
227.14272	3485.5
227.1795	2310.2
229.1228	2004.3
229.15845	3974.2
229.19502	3362.3
231.13861	2700.2
235.13016	1377.1
237.16371	2689.3
239.17967	2369.4
241.15796	1682.5
241.19444	2191.0
243.13712	1696.4
243.17329	1929.2
245.15308	3276.2
247.16978	1383.3
249.18613	1398.3
251.17902	1363.8
253.1947	1454.4
255.17316	1214.3
255.2106	2630.7
263.17996	1921.0
265.19418	10077.8
273.18475	1835.7
279.21069	4877.1
281.19165	2079.6
281.22516	1482.3
283.20557	10668.1
283.24167	4440.5
287.20203	1663.8
289.19516	3348.8
297.18759	1988.7
297.2207	5430.5
299.20068	5203.9
299.23322	1668.9
301.21744	2706.9
307.20544	6861.8
307.23889	2436.0
315.23123	2265.1
325.17984	1671.7
325.21619	31041.5
325.25284	4229.8
325.28644	2303.4
343.2258	120639.9
343.26321	32500.8
343.29749	4983.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Y8
PEPMASS=343.263062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Y8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Y8
SCANS=422
ADDUCT=[M+H]+
EXACTMASS=342.255761523438
FORMULA=N/A
SPLASH=splash10-0abm-2931000000-066db6c5a50719803cf0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03967	5129.1
54.80632	4471.3
55.05494	75349.1
57.07065	10427.1
58.06611	3863.1
65.03942	8938.1
65.05113	4209.5
67.02585	4584.0
67.05492	339607.2
69.03422	30649.0
69.07057	86943.0
71.0499	14786.5
74.09732	8514.9
77.0395	4307.2
79.0548	143742.3
81.07047	636298.2
83.08611	258685.5
85.06522	27235.8
91.05473	132562.9
93.07039	553762.9
95.08601	838313.1
95.13237	4860.6
97.06512	26062.6
97.10149	32765.6
99.08099	24503.3
105.07026	473396.0
107.08588	746176.1
109.04083	4873.0
109.06524	14155.8
109.1015	1060355.9
111.0809	32822.2
111.11692	7016.8
113.05987	20642.9
115.07568	4882.1
117.07027	34038.6
119.08577	688971.2
121.10137	886370.9
123.07124	5937.9
123.08086	44693.7
123.117	164082.2
125.05984	18096.2
127.0756	17592.2
129.07024	10340.3
131.08562	152121.8
133.10121	641079.7
135.03375	5127.8
135.08061	77611.4
135.11685	989219.0
137.09584	23194.6
137.1326	31979.3
139.07558	29013.2
141.0909	16507.8
143.0856	48812.8
143.74272	5413.3
145.10118	286414.6
146.10883	7194.0
147.02222	3872.8
147.08038	14757.9
147.11678	922663.2
149.09625	63857.7
149.13245	679267.8
151.07524	9295.9
151.11169	11790.9
152.70171	4113.3
153.09096	81822.6
155.08565	38061.7
156.09373	7997.8
157.1011	88903.1
159.11679	336844.2
160.12473	13168.0
161.09769	54709.8
161.1324	764901.1
163.11186	102972.8
163.14799	295216.4
165.0473	4251.4
165.09065	27232.8
165.12694	5040.2
167.10669	89768.7
169.10094	48493.0
170.10973	5079.3
171.11685	316408.4
173.09755	28246.9
173.13249	703907.5
174.13979	6336.0
175.11243	48163.0
175.14813	501152.0
177.09131	12739.5
177.12723	89173.4
177.16368	91934.3
177.17995	7459.6
179.10654	113574.8
181.10382	8365.8
181.12222	127600.0
182.10889	9903.9
183.11691	46988.1
185.13245	210495.4
187.11145	25481.3
187.14809	470330.0
187.22496	7096.6
189.12733	65288.6
189.16376	163957.9
191.10725	24965.9
191.14246	35218.8
191.18019	10537.9
193.12222	116282.7
195.11713	11846.3
195.13773	102568.8
195.5522	4068.5
196.1256	6562.3
197.1324	166194.3
199.14812	135105.5
201.12805	53290.8
201.16374	546365.1
202.21718	6566.5
203.14342	74207.7
203.17862	58738.2
205.12276	18546.0
205.15837	5349.9
207.13783	154645.2
209.13245	12331.5
209.15398	44198.5
211.14824	123505.1
211.17119	8786.6
213.12791	6729.6
213.16406	74595.6
215.01329	4308.9
215.14381	162929.6
215.17926	553209.7
217.15898	59584.7
217.19368	24549.4
219.13783	47734.0
221.15353	176965.2
223.14777	11127.8
225.16357	106769.3
227.17932	63037.6
229.15904	110519.7
229.19547	49575.0
231.1367	6529.0
231.17513	12448.0
233.15349	555942.2
235.16927	143435.4
237.16376	22062.3
239.17897	24573.6
241.15816	6134.3
241.19511	20559.9
243.17456	86273.0
243.21048	28209.0
247.1691	451994.2
249.18462	40259.9
251.17953	37004.4
253.19565	9627.4
255.1734	12097.5
255.21109	12980.8
256.22034	7412.5
257.1908	10047.5
257.22339	6557.8
259.16833	15148.1
261.18488	231493.2
263.20026	5998.1
265.19391	20395.5
267.21118	6947.2
269.19177	23191.6
273.18512	25455.0
275.19995	25827.2
279.21011	15122.5
281.22598	83478.0
283.2077	14545.1
283.24173	374316.3
287.20044	79628.7
297.22369	8962.7
297.25577	22825.9
301.21564	7800.7
307.24179	151453.4
325.2522	181003.1
343.26294	1342358.1
343.37424	191956.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Y9
PEPMASS=343.261883
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0224; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Y9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Y9
SCANS=423
ADDUCT=[M+H]+
EXACTMASS=342.254583132913
FORMULA=N/A
SPLASH=splash10-0006-4947000000-7e48b50fcd1dc18c3678
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.222	605.7
55.05499	2401.1
57.0706	864.5
67.05475	3485.6
69.07046	2427.3
70.43378	1876.2
70.43782	1492.9
71.08566	580.7
72.08118	1170.5
73.24264	572.0
77.00576	984.0
79.05452	740.2
81.07038	10042.2
83.08592	4648.6
85.06522	1011.8
86.06054	4902.6
86.09671	1315.0
91.05441	2219.7
93.07045	4114.8
95.01627	2310.3
95.0859	13413.2
96.08963	651.0
97.06533	898.4
97.10153	1211.1
104.07066	733.0
105.03349	765.3
105.07	3824.6
107.08589	6624.3
109.10138	8824.9
111.08116	790.0
119.0854	4370.7
121.10139	8556.3
123.07996	820.0
123.11639	2602.0
125.09597	670.2
131.08521	798.5
133.10112	4660.1
135.11668	7968.5
136.12039	667.8
137.09576	564.0
137.13229	1317.4
145.10138	2567.1
147.11679	7397.0
148.12051	700.6
149.09653	698.8
149.13243	6287.3
150.13542	747.2
153.09042	843.0
154.57608	634.3
155.53308	602.2
157.1011	604.7
159.11646	3235.3
161.13258	7138.9
162.13625	870.8
163.11214	586.0
163.14803	4554.4
163.6293	677.3
167.1068	1047.8
171.11673	1087.9
173.13197	3440.1
175.11075	683.3
175.14815	3669.7
177.16382	1143.1
179.10541	1116.7
181.12206	2742.2
183.11705	1056.1
185.13197	1313.8
187.14766	3572.3
189.16316	2553.3
193.12198	1323.2
195.13751	1284.2
197.13231	1288.5
199.14818	695.8
201.16376	4743.9
207.1387	2723.3
211.14746	730.8
213.16335	756.3
215.14352	2116.8
215.17958	5399.9
221.15349	1071.6
233.15372	6301.1
234.15611	825.4
235.16873	1029.4
240.23192	17642.3
241.1593	694.1
241.2348	1269.3
247.16946	4059.1
255.20992	787.0
261.18396	3215.2
281.2254	1032.9
283.24167	6678.2
301.14835	723.5
307.23871	4481.2
319.1582	3477.7
321.17126	842.3
325.21527	1975.8
325.25244	7710.2
326.25565	2587.3
342.17725	780.6
342.24567	1166.3
342.28833	841.5
342.33496	3503.7
343.1517	5858.7
343.22476	6252.9
343.26257	37914.1
343.29587	1018.2
343.30426	1406.1
343.33252	781.0
344.15366	2459.7
344.22586	1161.6
344.26529	9891.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YA
PEPMASS=343.262524
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=33.33
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0218; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YA
SCANS=424
ADDUCT=[M+H]+
EXACTMASS=342.255224384065
FORMULA=N/A
SPLASH=splash10-0006-5924000000-298edc3848668be1feeb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.05902	2313.6
53.03941	5353.9
55.05505	29014.1
57.07057	3597.6
67.05492	73985.9
67.79768	5305.0
67.80116	8832.7
69.03418	4903.2
69.07051	17051.2
71.04977	6159.1
79.05479	34220.3
81.07043	100789.8
83.08604	24426.5
85.06535	5145.5
91.05467	27169.8
93.03676	2962.5
93.07033	70597.1
95.08594	96573.2
97.06535	3180.5
97.10135	3879.8
105.07011	50739.5
107.08577	79279.9
109.10142	69131.1
111.08051	3421.6
117.07013	5917.0
119.08554	57584.0
121.1012	69021.7
122.94756	2207.3
123.08089	3093.1
123.11691	9704.3
131.08546	13146.4
133.10114	47550.6
135.07993	4192.4
135.11671	53808.8
136.07993	2519.6
137.1321	2925.0
143.08566	3892.7
145.10094	16590.5
147.11664	54567.1
147.24365	2569.0
149.09599	5209.0
149.13223	46660.1
153.09103	6353.6
157.10114	6412.7
159.11678	17046.5
161.13217	38854.2
163.11211	3867.7
163.14795	22878.5
167.10625	9611.6
171.11646	13358.5
173.13242	36177.5
175.11168	3989.9
175.14813	29832.7
177.16338	7784.2
178.33328	2507.3
179.10658	9453.3
181.12216	14404.5
185.13226	10580.7
187.14767	20370.8
189.16386	11438.9
193.12193	9971.0
195.13828	3872.3
197.13248	9507.9
199.14717	5591.2
201.12759	3285.5
201.16353	30375.5
203.14346	3134.1
207.13759	9941.3
211.1488	4373.0
213.16319	4561.1
215.14297	7946.1
215.17908	33438.0
217.15886	2422.5
221.15355	9405.7
225.16454	3493.9
227.17976	4699.2
229.15884	5562.4
229.19537	4147.2
233.15318	26107.8
235.16852	6310.9
241.1956	3024.5
247.16922	19276.2
249.18266	4905.1
250.45181	2526.3
261.18341	12825.4
281.22574	6879.2
283.24185	25594.0
287.20074	4806.2
307.24142	20893.3
325.25211	50384.2
343.01709	2554.2
343.26257	406242.8
344.26642	3263.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YB
PEPMASS=343.260239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0241; sirius atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YB
SCANS=425
ADDUCT=[M+H]+
EXACTMASS=342.252938647461
FORMULA=N/A
SPLASH=splash10-001l-2963000000-d85d4c730a37d684bd42
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0541	151.5
57.03682	44.1
57.2866	8.0
67.05519	79.4
69.03004	61.5
69.07077	415.8
70.95934	114.1
71.04972	161.6
71.08564	90.0
79.05348	125.0
81.03151	51.3
81.04386	9.0
81.06862	106.8
83.04067	34.0
83.08605	637.2
83.11987	21.6
91.0526	152.4
91.09185	5.0
93.07053	301.4
93.10472	7.1
95.0856	192.6
97.0667	96.6
101.05869	33.0
103.01882	48.9
105.03366	305.2
105.07049	203.0
107.04954	131.0
107.08538	540.7
107.4098	13.2
108.04973	94.7
109.09946	25.1
109.85536	12.7
110.98823	118.5
111.0398	155.4
111.0808	112.7
115.05654	186.9
115.08789	11.6
117.06956	143.2
119.08141	27.8
121.10221	195.4
121.52629	36.3
122.10381	170.8
123.04558	52.1
123.08191	120.7
123.11417	100.9
129.06937	57.0
133.10013	320.8
135.07913	49.2
135.11621	344.8
139.99998	161.1
141.04912	127.0
141.09053	247.3
143.07954	93.5
143.10712	73.0
145.10249	104.3
147.08408	85.1
147.11411	52.1
149.09596	112.7
149.13136	251.4
151.1442	74.1
153.08983	157.8
153.90102	35.1
153.91779	17.9
155.09027	73.3
155.66528	23.5
157.09709	72.1
159.11423	214.2
161.13077	262.8
163.07185	140.1
163.14763	275.0
163.33562	36.4
165.16226	54.7
166.30722	30.8
167.10765	24.9
168.01363	220.3
171.1142	130.0
173.13014	334.1
177.09007	128.2
177.16214	220.3
179.04961	50.2
181.11705	162.9
181.14142	21.1
181.44992	26.1
183.11296	84.5
185.12917	140.8
187.14517	265.0
193.11978	294.3
197.13353	181.9
199.14378	78.4
201.11942	56.0
201.16495	240.7
204.81166	187.5
204.87503	6.0
207.13654	72.3
210.04829	131.3
210.09053	8.0
213.08754	35.1
213.12766	310.8
215.17525	266.9
217.1512	164.5
217.19055	174.7
217.99496	65.2
219.11102	58.9
219.13506	73.8
219.17787	20.1
220.89583	43.6
221.15417	26.0
221.22141	20.1
221.63846	36.7
225.16005	114.2
229.15677	168.8
229.20061	13.3
231.17062	146.0
231.20099	16.0
233.14757	266.4
233.21896	107.2
233.36562	15.4
233.69229	6.2
239.17067	163.9
241.15791	163.0
243.1713	158.8
244.94841	12.4
247.14462	70.8
247.16718	100.6
247.24774	34.8
248.05647	28.8
251.18115	38.4
252.19958	123.0
255.13016	81.8
261.18237	170.8
264.78787	49.7
265.06717	79.4
265.18411	89.4
265.21085	71.1
267.20566	33.8
267.63785	9.0
268.05438	68.8
269.159	15.0
269.2272	68.1
271.65512	12.1
275.19824	68.1
279.19604	76.0
282.07886	21.0
283.16364	123.2
283.23981	479.8
284.13263	15.0
284.86722	88.6
287.19724	206.2
287.25961	65.0
289.19025	20.0
297.22211	143.6
299.19852	58.0
300.12265	163.7
300.17291	5.2
301.21326	163.2
307.237	240.9
308.24222	13.3
325.18222	133.3
325.21497	100.5
325.24722	150.1
343.01849	144.2
343.13461	266.2
343.18591	210.2
343.22214	320.4
343.26175	1006.1
344.12878	139.6
344.23053	15.4
785.11121	6.2
901.52118	12.8
1011.5199	42.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YC
PEPMASS=343.260239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0241; sirius atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YC
SCANS=426
ADDUCT=[M+H]+
EXACTMASS=342.252938647461
FORMULA=N/A
SPLASH=splash10-053u-3952000000-ab364381a2a1c57b281c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03899	69.9
43.05497	127.0
67.05412	166.0
69.06985	245.1
71.08472	130.8
79.05546	257.0
79.09213	16.5
81.07005	581.6
81.10566	8.1
83.08543	289.5
85.10313	23.1
91.05479	89.3
93.00105	92.0
93.06749	171.2
95.08624	248.9
95.12473	23.0
95.20107	6.5
97.09937	119.1
100.11132	39.0
105.03218	342.4
105.0714	6.2
107.08389	297.3
108.09338	6.4
109.10165	400.5
110.98616	259.6
111.02538	17.0
115.07425	96.3
119.08539	155.4
121.09974	259.3
127.05412	38.2
128.06128	98.8
131.08559	221.7
131.12357	9.0
133.0993	70.4
135.11522	186.6
135.12991	175.3
135.14963	63.5
139.10762	132.5
143.04877	150.7
145.02513	42.2
145.10005	32.5
147.07979	24.9
147.11507	156.5
147.14723	5.0
149.12987	287.0
151.07542	45.3
151.11221	112.2
151.86359	125.3
153.08635	68.0
159.04871	264.0
159.11923	105.5
161.129	173.7
161.16643	13.7
163.07314	150.8
163.10732	30.7
167.10301	234.5
171.04449	15.1
171.11382	94.6
171.15814	5.0
173.13222	289.1
175.00388	150.4
175.14235	182.3
176.99963	152.6
177.05894	10.0
177.08487	173.4
177.11545	158.2
177.16174	129.2
181.11678	134.3
183.11272	321.1
184.07275	35.3
185.09067	219.4
185.14993	6.1
187.07271	89.0
187.14964	99.1
189.09038	53.2
189.13197	54.2
189.38527	6.0
195.12927	121.0
197.09111	150.2
198.12849	189.5
199.15118	30.2
200.14401	60.2
201.16479	179.1
201.20111	9.0
203.13779	94.7
205.11954	114.7
205.1734	20.0
207.13272	127.1
207.32591	10.0
209.13304	155.2
215.14052	113.3
215.17744	199.7
215.64973	12.0
219.09818	251.0
219.15526	14.9
219.17751	19.0
220.15163	33.6
221.14758	183.1
221.20549	7.0
222.15546	92.3
223.84854	12.0
225.17569	53.8
227.14087	135.1
229.10648	126.8
229.53795	46.5
231.17406	100.1
233.15176	185.7
235.15976	82.7
243.17303	202.6
243.21552	17.6
247.16003	24.0
251.07442	141.9
255.10576	42.8
260.90491	7.0
261.15982	30.4
261.18408	61.1
263.17401	82.7
263.22391	5.1
264.79626	24.9
265.17633	89.3
265.21082	139.1
273.05865	103.1
273.09256	9.0
279.48404	37.3
281.22049	29.5
283.13599	101.3
283.17749	5.0
283.24072	203.4
284.17044	51.6
287.19516	93.6
293.17136	6.1
296.86887	157.4
296.9277	19.3
297.18753	92.4
297.21356	133.9
297.25845	9.1
297.33423	85.2
307.19977	120.1
307.23611	174.2
307.27283	49.9
311.23929	24.0
312.97556	75.6
325.21997	69.1
325.24823	266.3
343.12903	418.1
343.17834	99.3
343.22495	171.6
343.26178	515.3
343.33997	17.4
343.77887	51.7
343.81726	21.2
344.18759	47.7
503.16913	30.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YD
PEPMASS=343.261375
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0229; sirius atomic difference: -5C, -4H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YD
SCANS=427
ADDUCT=[M+H]+
EXACTMASS=342.25407505000004
FORMULA=N/A
SPLASH=splash10-0006-0579000000-20bc568798fdc35d22cb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06899	20.0
95.08064	21.0
97.06242	18.0
97.98834	18.0
105.06734	21.0
109.09794	47.0
116.99117	34.0
123.05239	31.0
123.11952	22.0
125.09694	21.0
133.08546	22.0
135.11533	19.0
149.13057	21.0
155.93747	25.0
161.13608	17.0
171.12253	24.0
179.10455	12.0
183.18935	52.0
184.98537	24.0
199.14706	23.0
205.0798	27.0
207.13986	40.0
211.14423	25.0
214.17136	23.0
226.16428	19.0
235.16765	18.0
237.11591	31.0
255.12683	20.0
261.07339	24.0
263.19769	24.0
264.23676	23.0
264.50067	14.0
265.00235	13.0
265.14285	22.0
267.21115	20.0
269.19049	14.0
269.22708	16.0
271.18231	33.0
274.64679	27.0
283.23511	20.0
284.24023	15.0
285.04666	18.0
285.16107	34.0
291.10638	16.0
291.19958	26.0
295.11639	14.0
295.20148	19.0
298.63751	19.0
301.08423	20.0
304.11572	23.0
307.17874	16.0
307.24063	14.0
311.06784	28.0
325.25522	27.0
325.7207	28.0
326.24796	21.0
328.22504	16.0
328.97946	12.0
341.14899	30.0
341.25436	20.0
342.20505	17.0
342.24686	20.0
343.20731	32.0
343.26175	161.0
343.56885	26.0
344.13495	16.0
344.16202	24.0
344.26965	113.0
344.43729	22.0
345.14966	47.0
356.35071	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YE
PEPMASS=343.263275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.021; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YE
SCANS=428
ADDUCT=[M+H]+
EXACTMASS=342.255975146484
FORMULA=N/A
SPLASH=splash10-001i-3941000000-21eeddb611f100f8d2f2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.69122	2639.1
55.05506	6772.2
56.05033	2290.3
57.03399	2086.3
57.07068	27911.2
60.08152	10788.9
65.96437	1759.4
67.055	11724.3
69.07057	10230.0
70.06573	3019.9
71.07359	3481.0
71.08623	20743.5
79.05507	5014.0
81.07056	30420.0
82.0657	13825.1
83.08613	23662.0
85.06561	2259.3
85.10188	13435.3
86.09705	55696.2
89.0603	4891.7
91.05515	5594.9
93.07055	12828.5
95.08607	36812.3
96.08986	2361.2
97.07558	1993.2
97.10181	7568.1
104.10772	4226.3
105.07024	11537.6
105.41742	2127.8
105.90618	2091.2
107.08589	19879.6
107.96748	5526.3
109.10159	32220.7
112.1	7240.1
117.07031	3770.7
119.08587	14255.3
121.10146	29051.8
123.08123	2229.7
123.11726	12277.3
125.00013	21569.8
131.08632	3999.7
133.0863	3027.2
133.1013	16268.6
135.08107	4252.3
135.11702	25329.5
137.13268	3225.0
145.10167	5525.8
147.11688	35440.4
149.09656	3518.6
149.13272	23169.4
151.14764	2646.3
157.10139	3121.8
159.11705	7683.9
161.09651	3072.7
161.13257	33627.9
162.13654	2369.4
163.11081	4127.2
163.1483	20383.2
167.10675	11358.0
171.11685	5498.5
173.13249	12617.1
175.1481	26701.2
176.15161	2361.2
177.16423	2810.5
179.10703	9176.1
181.12233	14048.1
181.18071	2091.8
184.07358	365338.6
185.07698	19881.1
185.13214	2811.8
187.14839	8545.7
189.12781	4446.8
189.16383	9795.0
193.12308	8512.7
197.13335	3286.8
199.14835	6305.3
201.16383	37983.5
201.18082	3240.8
202.16736	5957.9
203.14374	2483.1
207.13861	11105.7
211.14992	2413.4
215.14371	6555.2
215.17998	17979.9
219.13794	2204.9
221.15393	7412.5
224.89729	2692.6
225.16356	2552.6
229.15977	5224.7
229.19563	3152.0
233.15411	19161.9
235.17018	2535.6
236.23674	4785.1
243.1741	7497.6
247.16913	12445.7
256.26334	8276.1
257.26901	2068.2
259.12949	2372.1
261.18451	18836.4
262.25333	24659.6
263.2569	7502.8
264.26889	176522.4
265.27216	34296.1
275.20074	2190.5
281.22644	5177.5
283.24234	18642.9
287.20016	4537.9
297.26178	2458.5
301.181	5205.3
302.18246	2983.7
307.24301	14773.2
308.24234	2210.9
325.25262	23319.8
343.22067	2730.0
343.26324	77858.7
344.26718	13024.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YF
PEPMASS=343.261505
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0228; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YF
SCANS=429
ADDUCT=[M+H]+
EXACTMASS=342.254205126953
FORMULA=N/A
SPLASH=splash10-001l-3953000000-c6a55894e10a909e7584
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05552	234.8
46.06601	62.2
55.05405	156.6
57.03277	63.6
57.05013	5.2
67.05454	981.0
67.08948	10.3
67.3651	30.6
69.03412	341.1
69.07104	276.3
71.04847	229.3
71.08485	158.5
71.93256	27.4
73.06265	22.5
79.05669	176.2
80.02378	182.2
80.05853	6.0
81.07011	2598.7
81.291	5.0
82.07353	81.0
83.05114	305.8
83.08569	2609.6
83.14502	22.8
83.6373	32.1
84.08683	96.4
85.02733	197.6
85.04597	15.1
85.06252	214.6
86.06206	72.4
86.0982	218.5
91.05393	314.1
93.06924	1238.7
93.45054	19.1
94.07359	233.0
94.10325	13.1
95.08595	1644.7
95.12623	19.0
95.49529	28.2
96.08859	49.7
97.10258	27.1
99.07864	238.7
99.92248	21.0
104.10874	63.5
105.0329	1336.1
105.07012	415.4
105.12278	37.8
107.08643	1986.2
108.09107	48.9
109.06781	129.2
109.101	1521.7
109.1468	12.1
111.07592	59.3
111.11497	97.3
111.3718	12.0
113.05749	102.2
113.09425	264.4
113.13097	19.0
115.57115	58.0
117.0668	123.8
118.07818	47.2
119.0858	1228.1
121.10075	1980.3
121.3124	10.3
121.36179	13.0
121.63777	20.3
122.10288	71.8
123.08102	119.9
123.11676	836.8
125.09292	113.1
131.08501	422.1
131.14021	12.5
133.1006	1747.0
134.10883	114.8
135.08383	32.7
135.11729	1894.6
136.12062	43.1
137.06216	260.8
137.12161	122.1
139.07399	120.1
139.35309	51.7
141.08694	116.2
141.11192	7.0
143.0657	57.0
143.27591	12.0
145.1002	196.2
145.998	38.5
146.10396	118.0
147.08006	104.5
147.11661	1671.9
147.16898	12.0
147.59389	5.1
149.00043	101.6
149.09323	109.0
149.13133	1061.0
149.58681	29.6
150.13362	168.7
150.17952	5.2
151.11008	86.1
152.06717	99.5
153.09241	86.0
153.12566	12.2
155.08197	24.0
155.10301	30.4
157.06314	141.2
159.11716	694.2
159.75414	9.0
159.81992	9.0
160.05316	40.2
160.11617	98.9
160.17197	36.7
161.09616	133.4
161.13206	2377.1
161.19072	8.1
161.68512	23.6
161.72122	33.1
161.84027	51.1
162.08833	87.3
163.03392	85.9
163.07353	631.8
163.11121	281.5
163.14752	1017.1
163.29645	50.2
163.35201	11.1
163.4498	21.3
164.07756	55.0
164.10294	61.0
164.12849	5.5
164.15012	86.8
165.09071	91.8
165.15256	33.2
165.87318	82.0
167.10585	825.7
167.14156	181.1
168.10936	111.9
169.09978	49.0
169.12215	77.0
169.95535	19.2
170.2457	25.3
171.11694	232.9
172.08417	56.0
172.12059	12.0
173.05722	137.3
173.09448	208.4
173.13133	870.7
173.54663	6.1
173.59782	10.0
174.1368	223.5
174.18401	5.0
175.10822	69.1
175.14612	1139.8
175.20338	35.3
175.25858	87.3
175.3064	65.5
176.14574	72.4
176.9631	119.5
177.12517	311.1
177.16028	96.2
177.18849	11.6
179.10666	311.0
179.56262	70.0
181.1221	978.6
181.17595	14.7
181.29559	23.1
182.07155	85.8
183.11172	24.0
185.13231	278.0
187.14883	739.0
187.62868	21.4
187.86211	15.7
189.16133	705.7
189.87451	24.1
191.39656	37.0
193.12189	610.1
193.15431	175.0
195.13309	363.2
195.18701	12.2
195.44286	43.7
197.12752	292.1
197.50841	65.2
199.10782	23.1
199.14827	443.1
201.12299	249.4
201.16255	2241.5
201.21846	20.4
201.3616	29.8
201.71205	22.1
203.14006	401.9
203.17719	126.2
205.11638	60.2
207.13449	460.5
209.12851	82.9
209.66167	7.2
211.03955	117.2
211.1465	218.0
212.1467	57.2
212.87636	25.0
212.9162	60.6
213.16098	228.1
215.10873	125.2
215.14224	450.2
215.17752	2406.3
215.49741	22.4
216.05434	43.5
216.18205	37.2
216.34561	42.0
216.87794	9.0
217.15791	186.1
217.19379	44.1
218.19884	132.1
218.22423	16.6
218.94263	33.8
219.13414	215.6
219.1676	106.4
221.15231	697.7
225.15784	313.1
227.17834	370.0
229.15701	400.6
229.19626	50.6
231.09746	118.5
231.16994	104.2
233.15204	2019.4
233.55103	27.3
235.06183	15.6
235.16954	526.5
237.15744	98.9
239.17998	18.6
240.2366	95.4
241.12079	97.5
241.19145	134.6
241.73483	9.2
243.17401	311.3
243.20866	140.0
247.1669	670.0
247.22748	10.1
249.19618	15.0
249.27969	27.4
251.17908	59.0
252.1852	106.5
255.57622	38.7
256.21545	16.2
256.89606	18.0
257.18353	64.2
258.22461	6.6
259.16202	60.1
259.46387	30.2
260.17377	84.8
260.20575	11.4
261.06934	65.6
261.18524	1508.9
261.23871	46.3
261.65311	15.0
264.15109	62.2
265.19046	16.0
267.21307	87.2
268.78934	61.3
269.12408	55.0
269.18036	77.6
270.14764	29.2
275.19882	334.0
279.16791	203.8
279.20932	56.8
279.24338	77.0
281.22858	168.0
283.20776	44.1
283.2424	1985.8
284.24832	74.2
284.27975	7.0
284.58472	16.2
284.92038	104.0
287.064	308.8
287.12625	13.1
287.19794	479.7
287.2439	12.6
287.49127	93.6
288.15137	56.9
289.21442	173.3
289.2496	17.5
290.25134	76.6
293.23602	38.0
296.91714	74.3
297.1691	116.8
297.25516	148.4
298.10437	89.1
298.17957	22.6
299.13123	200.5
299.19498	255.9
301.21799	11.1
302.21536	188.6
302.28195	5.2
305.53036	10.1
307.1586	84.9
307.23825	1232.1
307.55835	10.9
308.08261	35.0
315.22711	52.6
323.15961	197.7
325.11646	18.0
325.17517	132.7
325.21515	80.5
325.25165	984.0
325.37265	16.7
325.40454	22.1
325.71173	16.0
326.22089	107.0
326.25754	188.5
326.39618	26.5
327.00171	24.1
339.98697	66.5
342.70377	19.2
343.01929	19.2
343.09659	29.0
343.14471	82.3
343.186	736.2
343.22217	3507.2
343.26218	5188.9
343.37598	463.9
343.46384	13.1
343.57343	72.0
343.8183	22.8
343.84421	8.0
343.93161	86.5
344.18533	192.5
344.22391	134.3
344.26672	448.6
344.366	52.1
344.42487	21.7
344.61462	21.0
344.97473	34.2
419.31784	17.0
498.2294	29.4
498.64532	11.3
793.12604	55.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YG
PEPMASS=343.261687
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0226; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YG
SCANS=430
ADDUCT=[M+H]+
EXACTMASS=342.25438711000004
FORMULA=N/A
SPLASH=splash10-0006-0449000000-14660dbb5d3c8dd11031
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07136	22.0
93.07225	34.0
95.01453	12.0
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109.10042	25.0
115.06185	22.0
119.08798	82.0
120.09309	20.0
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133.09807	60.0
135.1185	38.0
136.08109	23.0
137.13261	26.0
138.98022	34.0
145.09537	25.0
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153.08821	25.0
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155.10164	11.0
157.0975	36.0
161.13416	132.0
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163.14909	70.0
167.51529	39.0
171.07898	33.0
172.92804	22.0
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175.14261	38.0
177.16425	77.0
178.93755	26.0
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183.58133	33.0
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196.08144	24.0
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199.14651	56.0
201.05682	24.0
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216.18437	21.0
219.13441	27.0
220.25932	34.0
221.14655	33.0
229.19966	26.0
231.08191	33.0
233.14977	24.0
234.16525	24.0
235.16699	30.0
236.17152	40.0
239.17787	17.0
240.23032	20.0
240.98473	21.0
244.11272	39.0
244.61514	33.0
245.03368	28.0
247.16898	79.0
247.84715	16.0
249.18723	71.0
249.64006	20.0
251.10788	29.0
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262.18301	32.0
263.10812	23.0
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265.07748	27.0
266.61081	25.0
281.00146	19.0
281.03705	11.0
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282.16171	40.0
283.0506	22.0
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283.23544	67.0
283.27255	32.0
285.03043	21.0
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293.15048	29.0
300.99939	17.0
301.15726	17.0
301.21878	32.0
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304.155	23.0
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307.23886	44.0
308.20963	14.0
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309.18805	21.0
310.51285	34.0
310.65903	21.0
311.155	46.0
314.17517	34.0
318.91922	23.0
319.1076	25.0
320.63306	23.0
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322.12506	16.0
322.60126	22.0
323.71567	34.0
325.2485	163.0
326.18729	30.0
326.25677	27.0
327.27417	13.0
327.3504	12.0
328.20316	14.0
338.16861	14.0
341.26263	34.0
341.47025	12.0
342.1669	29.0
342.21036	47.0
343.18921	34.0
343.2637	1202.0
343.83896	24.0
344.17154	29.0
344.2662	336.0
344.32635	34.0
345.14285	31.0
345.27493	24.0
346.03821	22.0
346.29282	32.0
365.15121	25.0
423.19809	36.0
439.99686	24.0
447.30789	11.0
455.24072	18.0
526.18152	31.0
1353.03516	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YH
PEPMASS=343.261816
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0225; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YH
SCANS=431
ADDUCT=[M+H]+
EXACTMASS=342.25451604
FORMULA=N/A
SPLASH=splash10-0006-0749000000-f26398ba8f66c6c5d371
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05466	65.0
81.07039	47.0
83.08332	20.0
91.05496	20.0
93.06695	36.0
97.09878	12.0
105.06841	25.0
107.08145	86.0
109.1003	148.0
113.05898	33.0
117.06966	35.0
118.05797	19.0
118.07758	27.0
119.08438	77.0
121.09979	302.0
123.1151	23.0
128.08147	19.0
128.14554	37.0
129.06776	49.0
131.086	17.0
133.10129	207.0
135.11761	84.0
139.07581	18.0
141.08931	27.0
143.08714	21.0
147.11494	166.0
148.11673	29.0
149.0923	26.0
149.13551	105.0
150.13521	22.0
151.14046	26.0
151.30322	11.0
153.09158	33.0
154.09238	20.0
155.08516	23.0
156.09528	29.0
157.09773	12.0
159.11852	58.0
161.01888	44.0
161.13158	156.0
162.1353	72.0
163.07428	21.0
163.10791	46.0
163.14719	101.0
163.75632	28.0
164.14523	16.0
165.04474	17.0
167.10432	114.0
168.13141	22.0
173.12981	64.0
175.14824	116.0
175.17874	27.0
176.1489	18.0
177.05266	15.0
177.15768	45.0
178.13251	28.0
178.16307	19.0
179.09943	47.0
181.12067	135.0
183.11186	31.0
184.55849	35.0
185.13234	101.0
186.13373	41.0
187.12396	28.0
187.14156	38.0
189.05672	43.0
189.16692	97.0
190.16437	31.0
191.09663	28.0
193.12367	60.0
195.13795	80.0
196.13733	22.0
197.1277	25.0
198.13805	42.0
199.15178	30.0
200.14299	18.0
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203.11212	17.0
203.17654	32.0
204.11182	26.0
205.12489	18.0
207.13637	21.0
211.14728	66.0
213.16216	37.0
215.17818	87.0
215.98364	14.0
216.18109	41.0
217.11739	26.0
217.18208	15.0
219.11076	32.0
219.14056	24.0
220.17752	41.0
223.1205	24.0
223.17592	50.0
225.15535	20.0
227.17844	19.0
229.1498	17.0
233.15491	175.0
234.16206	16.0
235.15773	21.0
235.17911	33.0
237.16942	24.0
240.23119	17.0
243.14342	22.0
243.16951	26.0
243.20432	82.0
244.19933	13.0
245.16924	35.0
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249.10461	46.0
249.18178	81.0
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258.23013	25.0
261.09106	13.0
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261.18164	102.0
265.21475	21.0
267.12448	35.0
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271.10031	17.0
275.20349	32.0
277.21399	20.0
278.14313	23.0
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280.2399	19.0
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282.2291	40.0
283.20523	21.0
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283.63531	30.0
284.24301	31.0
285.19894	17.0
287.19547	56.0
288.20078	24.0
295.10922	19.0
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297.25351	48.0
298.25385	17.0
301.21732	24.0
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307.18747	23.0
307.24326	137.0
308.09741	22.0
308.24707	55.0
309.2038	20.0
311.19611	19.0
313.67731	28.0
325.21124	43.0
325.25616	387.0
326.25754	109.0
327.25723	36.0
327.7959	12.0
341.27927	18.0
342.19717	19.0
342.2738	29.0
342.50253	29.0
342.81015	30.0
342.85928	19.0
343.13272	23.0
343.18488	43.0
343.26166	2687.0
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344.26389	429.0
344.43585	17.0
344.7525	13.0
345.16983	18.0
345.18509	25.0
345.21701	20.0
345.27066	144.0
345.46698	15.0
345.62006	25.0
346.6489	11.0
358.46042	17.0
429.27591	24.0
431.29395	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YI
PEPMASS=343.261988
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0223; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YI
SCANS=432
ADDUCT=[M+H]+
EXACTMASS=342.25468754
FORMULA=N/A
SPLASH=splash10-0006-1439000000-74604d003ba0f3b17e67
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08578	21.0
85.02733	208.0
91.05389	30.0
92.05517	32.0
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105.06983	27.0
107.08182	44.0
109.09607	21.0
111.07914	33.0
117.06553	63.0
119.08418	29.0
121.1039	66.0
123.11763	17.0
130.07552	21.0
133.10063	115.0
135.07976	32.0
135.11342	53.0
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138.36861	24.0
140.87215	28.0
142.07912	42.0
144.10246	20.0
145.06007	18.0
145.09845	43.0
147.07948	21.0
147.1176	74.0
148.11952	20.0
149.12654	58.0
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153.08836	25.0
157.09814	30.0
159.11659	116.0
161.13242	124.0
162.13852	43.0
163.07805	18.0
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257.18274	24.0
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282.21414	25.0
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283.23813	55.0
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286.21167	18.0
287.20111	20.0
297.25562	26.0
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300.16296	31.0
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338.99255	35.0
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342.1456	37.0
342.26215	44.0
343.17096	24.0
343.26096	1339.0
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344.20099	40.0
344.27545	975.0
344.71786	20.0
344.98685	27.0
345.06766	30.0
345.10522	11.0
345.15939	20.0
345.18942	51.0
345.28278	147.0
346.68134	12.0
347.41266	20.0
347.7431	32.0
369.60406	16.0
382.08072	13.0
384.1915	30.0
386.99405	26.0
534.09351	26.0
563.27942	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YJ
PEPMASS=343.261947
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0224; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YJ
SCANS=433
ADDUCT=[M+H]+
EXACTMASS=342.25464736000004
FORMULA=N/A
SPLASH=splash10-0006-0978000000-e351556f2d859a5059b6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06747	24.0
81.34946	18.0
93.06955	59.0
95.08747	93.0
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105.05679	30.0
106.07172	18.0
107.08117	24.0
109.54873	16.0
111.11414	39.0
119.08598	76.0
120.05473	17.0
121.10028	85.0
125.08101	26.0
126.53601	21.0
131.06793	26.0
131.08183	26.0
133.09795	33.0
135.07541	18.0
135.11543	70.0
136.12109	19.0
139.07439	48.0
141.25824	22.0
144.08774	63.0
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171.1187	89.0
173.13094	108.0
174.13435	39.0
175.10997	17.0
175.14975	66.0
177.09679	34.0
177.13011	56.0
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179.10167	38.0
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187.14485	95.0
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191.18056	20.0
192.92429	19.0
192.99721	19.0
193.12064	64.0
194.59048	34.0
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212.15251	19.0
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226.34784	15.0
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249.15015	39.0
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275.17746	22.0
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280.26596	30.0
281.15384	66.0
281.19247	27.0
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293.66373	31.0
297.11786	28.0
298.07852	16.0
301.20651	23.0
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305.08005	15.0
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322.18582	37.0
323.22632	23.0
325.1709	21.0
325.21542	21.0
325.25201	162.0
335.1196	23.0
341.24506	53.0
341.48083	12.0
342.04263	40.0
342.25259	29.0
342.88974	18.0
342.91278	23.0
343.26343	772.0
344.26782	389.0
345.12051	33.0
345.26871	108.0
359.12848	12.0
383.18747	18.0
405.18307	24.0
413.2305	18.0
435.20853	21.0
440.20905	16.0
455.28296	25.0
479.22852	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YK
PEPMASS=343.262502
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0218; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YK
SCANS=434
ADDUCT=[M+H]+
EXACTMASS=342.25520190000003
FORMULA=N/A
SPLASH=splash10-0mba-0941000000-5ad75b8453d7d37b1d44
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.09299	1235.0
96.08965	111.0
97.07139	76.0
99.07048	67.0
99.08801	134.0
105.07611	2752.0
106.07738	139.0
107.04005	83.0
107.06802	289.0
107.09085	3501.0
108.09603	356.0
109.10634	1979.0
111.09151	116.0
116.06396	69.0
117.07517	226.0
118.07669	79.0
119.0906	2590.0
120.07308	80.0
120.09689	255.0
121.02724	81.0
121.10647	6002.0
122.11142	331.0
123.08659	214.0
123.11453	231.0
124.0579	76.0
124.12486	98.0
125.10052	131.0
127.07976	140.0
131.05698	99.0
131.08995	780.0
133.04855	102.0
133.10619	3512.0
134.11153	498.0
135.12161	2535.0
136.12631	223.0
137.07101	91.0
137.10349	227.0
137.13449	136.0
139.06537	97.0
140.23296	75.0
141.06754	151.0
141.095	141.0
142.09872	78.0
143.08687	186.0
144.09134	78.0
145.08255	339.0
145.10648	1597.0
145.39316	98.0
146.10912	200.0
147.06046	100.0
147.08768	334.0
147.12106	5644.0
148.12517	668.0
149.10097	581.0
149.13528	2279.0
150.14127	191.0
151.14349	115.0
153.09792	211.0
155.0856	136.0
156.09749	108.0
157.106	411.0
159.12061	1997.0
159.50432	72.0
160.12199	778.0
161.1356	4659.0
162.10115	127.0
162.14011	874.0
163.1145	1011.0
163.15125	1518.0
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166.04105	82.0
166.08913	81.0
167.06996	101.0
167.10945	840.0
168.09816	79.0
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172.93094	76.0
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174.10692	84.0
174.13968	331.0
175.15074	2723.0
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177.09158	115.0
177.13376	220.0
177.16595	343.0
179.1109	945.0
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241.07904	113.0
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243.17812	562.0
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244.17595	166.0
245.20161	69.0
247.1024	99.0
247.13271	207.0
247.16898	1658.0
248.13298	86.0
248.18144	176.0
249.18976	191.0
250.18713	118.0
251.15817	88.0
251.18243	133.0
252.16869	94.0
253.18475	117.0
254.2515	137.0
255.1767	106.0
255.21956	99.0
256.12335	69.0
256.15411	67.0
256.22049	413.0
257.12549	95.0
257.19208	114.0
257.2265	332.0
258.21536	144.0
260.18729	84.0
261.13226	118.0
261.189	1665.0
262.19144	478.0
263.21515	106.0
265.19577	209.0
267.21701	290.0
268.18213	95.0
268.22269	145.0
269.13736	67.0
269.17786	95.0
270.18143	132.0
270.2095	94.0
273.18573	202.0
275.14157	113.0
275.19916	733.0
276.20438	149.0
280.21188	74.0
281.22116	487.0
282.23306	197.0
283.11108	73.0
283.24219	2513.0
284.24689	597.0
285.25476	67.0
287.20175	430.0
288.20926	147.0
292.2175	78.0
297.26443	68.0
298.25723	122.0
307.24411	1231.0
308.24484	344.0
325.18701	69.0
325.25766	1184.0
326.25302	366.0
326.29684	89.0
343.15579	186.0
343.26099	4457.0
344.26608	970.0
345.11298	69.0
345.25479	175.0
346.31628	71.0
1444.36035	71.0
1577.58069	93.0
1785.98206	68.0
1822.56104	96.0
1898.06641	69.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YL
PEPMASS=343.261996
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0223; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YL
SCANS=435
ADDUCT=[M+H]+
EXACTMASS=342.25469636
FORMULA=N/A
SPLASH=splash10-0006-1749000000-b74d52d2487525a9495f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.05735	63.0
81.06969	316.0
82.07235	24.0
83.08519	126.0
85.02863	215.0
85.05302	30.0
91.0451	14.0
91.05909	22.0
91.76658	26.0
92.05476	19.0
93.06854	138.0
95.06824	33.0
95.08562	220.0
96.22569	29.0
97.09918	27.0
99.08366	63.0
105.06857	58.0
107.08465	277.0
108.08919	24.0
109.10109	224.0
111.08061	23.0
113.05605	24.0
115.07162	14.0
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121.10033	551.0
122.10145	36.0
123.07713	42.0
123.11675	128.0
123.23	26.0
126.0209	25.0
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139.08005	23.0
139.99011	18.0
141.06984	14.0
141.08881	14.0
143.08611	84.0
144.09756	20.0
145.09808	181.0
146.10376	123.0
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147.07866	27.0
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148.08568	11.0
148.22432	12.0
149.09622	20.0
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150.1342	110.0
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153.06891	28.0
153.08832	104.0
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160.11987	46.0
161.08601	29.0
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162.0957	15.0
162.13823	56.0
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163.11095	98.0
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171.0631	21.0
171.11357	118.0
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178.09003	24.0
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187.14847	324.0
188.15134	32.0
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192.0894	22.0
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215.10605	19.0
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343.26334	6751.0
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343.58688	28.0
343.63858	23.0
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343.77213	15.0
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344.14163	20.0
344.26779	2169.0
344.66641	25.0
345.09622	32.0
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346.25488	26.0
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348.16028	17.0
350.20749	26.0
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386.28128	24.0
394.04443	31.0
483.26007	19.0
495.30243	15.0
518.37085	16.0
1472.7251	25.0
1721.73059	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YM
PEPMASS=343.26234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.022; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YM
SCANS=436
ADDUCT=[M+H]+
EXACTMASS=342.25503966
FORMULA=N/A
SPLASH=splash10-0hta-0941000000-94850f7bcefa9e94bb1b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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266.19672	113.0
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293.21381	407.0
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301.21481	84.0
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325.24927	365.0
326.10007	72.0
326.27396	75.0
327.07156	146.0
341.12723	66.0
343.18103	77.0
343.26068	2207.0
344.26437	897.0
1584.44067	68.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YN
PEPMASS=343.262042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0223; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YN
SCANS=437
ADDUCT=[M+H]+
EXACTMASS=342.25474169
FORMULA=N/A
SPLASH=splash10-0006-0639000000-d8c4903f586ee13340aa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.03366	32.0
81.06937	110.0
93.06925	160.0
95.04713	19.0
95.08542	120.0
96.08504	31.0
97.10053	52.0
101.68614	34.0
103.31266	20.0
105.03111	53.0
105.06871	94.0
107.08514	94.0
109.09921	171.0
110.10218	28.0
114.67242	22.0
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120.08698	22.0
121.10032	405.0
122.10615	34.0
123.11604	90.0
131.08305	78.0
132.09323	27.0
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344.26572	1694.0
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345.22922	31.0
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346.16754	19.0
346.22305	15.0
361.25919	13.0
362.27927	22.0
412.32016	26.0
458.25623	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YO
PEPMASS=343.262047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0223; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YO
SCANS=438
ADDUCT=[M+H]+
EXACTMASS=342.25474715
FORMULA=N/A
SPLASH=splash10-0006-1759000000-ddf699efa8dc279e9021
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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419.16827	25.0
477.263	27.0
1861.20654	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YP
PEPMASS=343.26217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0221; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YP
SCANS=439
ADDUCT=[M+H]+
EXACTMASS=342.25487033
FORMULA=N/A
SPLASH=splash10-0006-1869000000-b2eedeab54b620175768
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.52628	35.0
79.05347	96.0
81.07011	101.0
91.05073	19.0
93.07155	132.0
94.07224	21.0
95.08566	66.0
104.05565	24.0
105.0367	23.0
105.07082	65.0
107.08338	57.0
109.05965	21.0
109.09966	84.0
111.0839	23.0
112.08181	24.0
115.86301	18.0
117.06666	47.0
119.08744	32.0
121.10124	332.0
123.1134	38.0
133.10117	203.0
134.35759	24.0
135.11621	179.0
136.12228	25.0
145.09685	39.0
147.12074	89.0
148.12303	34.0
149.13187	150.0
150.13377	26.0
151.10573	26.0
153.09033	21.0
157.08389	29.0
157.0999	72.0
159.12029	27.0
160.09097	28.0
160.12198	36.0
161.09517	24.0
161.12987	156.0
162.13397	28.0
163.10913	54.0
163.14586	138.0
165.08607	36.0
165.27565	17.0
167.10126	51.0
168.11284	24.0
170.10712	28.0
171.10843	28.0
173.09441	26.0
173.13087	93.0
174.56476	21.0
175.12701	22.0
175.15147	88.0
176.15575	59.0
177.12955	22.0
177.16292	89.0
179.10652	71.0
181.04913	23.0
181.12061	133.0
182.1241	31.0
185.13528	33.0
187.09451	24.0
187.14909	101.0
188.15689	23.0
189.0807	26.0
189.16272	79.0
191.10663	22.0
193.11993	42.0
194.09818	32.0
194.12233	20.0
195.11075	17.0
195.13788	30.0
197.13052	62.0
201.16376	109.0
202.16272	22.0
203.13982	19.0
203.15262	29.0
204.13794	32.0
207.15009	30.0
210.15089	24.0
211.14381	45.0
214.16797	20.0
215.15111	36.0
215.17792	147.0
216.18469	43.0
217.19313	21.0
219.1286	21.0
221.15364	51.0
225.03262	23.0
227.17641	18.0
230.16359	22.0
232.17052	20.0
233.15222	257.0
233.18642	11.0
235.1666	34.0
236.17207	25.0
237.09117	20.0
239.04636	13.0
239.17343	28.0
240.19109	23.0
243.17361	40.0
243.21069	65.0
244.21341	16.0
246.89616	17.0
246.95255	30.0
247.16714	219.0
247.59383	17.0
249.18347	107.0
255.1714	28.0
255.22229	30.0
256.18466	33.0
259.20419	41.0
261.03391	29.0
261.18002	42.0
263.09744	30.0
263.19968	25.0
265.19836	23.0
269.18045	19.0
269.82349	16.0
270.93787	14.0
271.60651	29.0
273.18347	58.0
279.23401	19.0
281.21445	12.0
281.24506	18.0
281.65591	34.0
283.23724	249.0
284.23859	53.0
287.2012	39.0
287.7854	11.0
288.68243	35.0
289.20837	19.0
297.2243	34.0
297.26111	52.0
306.27548	17.0
307.15833	38.0
307.24161	137.0
325.25098	437.0
326.25421	37.0
340.71283	32.0
341.13593	26.0
342.29858	24.0
342.72824	31.0
343.07974	24.0
343.15887	18.0
343.19897	57.0
343.26193	2157.0
344.22015	31.0
344.26389	531.0
345.23862	14.0
345.26703	33.0
346.20947	31.0
361.96875	16.0
417.19485	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YQ
PEPMASS=343.262289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.022; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YQ
SCANS=440
ADDUCT=[M+H]+
EXACTMASS=342.25498923000004
FORMULA=N/A
SPLASH=splash10-0006-1549000000-75f96af78e3aafd969c7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06979	20.0
82.07063	24.0
85.02802	215.0
93.06856	47.0
95.08412	28.0
99.07723	29.0
108.09027	21.0
109.10092	66.0
119.08528	70.0
121.09559	12.0
123.11897	24.0
124.99852	23.0
129.07159	21.0
131.08646	26.0
133.09995	47.0
135.11632	97.0
137.62177	20.0
142.02841	24.0
144.10547	17.0
145.10095	42.0
147.11749	135.0
149.13008	123.0
153.09157	20.0
157.08653	21.0
158.92426	28.0
159.08336	28.0
159.11191	28.0
160.04663	16.0
161.09709	28.0
161.14189	39.0
162.13878	23.0
163.07376	12.0
163.1205	33.0
163.14806	64.0
171.1004	28.0
171.12016	52.0
173.12863	52.0
173.15269	12.0
175.14153	24.0
179.96326	42.0
180.00249	30.0
181.12047	26.0
185.12581	55.0
187.14561	35.0
188.09454	30.0
189.12782	51.0
189.17149	36.0
193.1133	24.0
193.49619	35.0
195.11801	55.0
195.13742	28.0
199.07156	22.0
201.12894	22.0
201.1656	93.0
206.60185	27.0
207.13609	22.0
208.86879	26.0
209.14516	20.0
214.162	27.0
215.14212	66.0
215.17836	23.0
217.1194	37.0
217.1385	31.0
217.19774	37.0
221.15594	18.0
223.16765	30.0
227.17885	20.0
228.18393	24.0
229.10957	31.0
229.15312	28.0
231.17488	21.0
233.14671	56.0
234.15266	22.0
235.16034	26.0
236.1667	31.0
237.18811	19.0
240.2341	29.0
243.12816	27.0
243.2106	23.0
247.16653	73.0
247.31734	27.0
249.19229	20.0
250.20967	17.0
250.99936	21.0
252.12483	30.0
252.82811	15.0
253.20486	19.0
254.03827	16.0
257.19324	23.0
263.19797	17.0
265.10751	30.0
266.98483	24.0
267.33798	12.0
276.94604	13.0
282.08829	38.0
282.13815	12.0
283.24112	52.0
285.20566	41.0
285.23056	16.0
286.2052	17.0
287.19196	20.0
288.19955	26.0
294.70242	23.0
301.21957	28.0
303.15112	17.0
303.98999	25.0
305.45001	16.0
305.57901	22.0
305.6665	16.0
307.23969	38.0
307.64178	32.0
308.25006	33.0
325.2532	174.0
326.2558	33.0
341.17368	25.0
341.24854	14.0
341.27582	16.0
342.1738	26.0
342.22473	28.0
343.03589	15.0
343.21591	30.0
343.26111	1073.0
343.42444	25.0
344.04648	19.0
344.13962	12.0
344.27496	980.0
345.15073	32.0
345.28345	208.0
346.12799	16.0
346.18317	17.0
347.74725	19.0
362.23938	11.0
364.12097	37.0
519.19171	16.0
519.30133	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YR
PEPMASS=343.262562
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0217; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YR
SCANS=441
ADDUCT=[M+H]+
EXACTMASS=342.25526219
FORMULA=N/A
SPLASH=splash10-05g1-0931000000-ffd4eda2903189643e32
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05541	117.0
81.06959	301.0
83.08473	107.0
91.05451	152.0
93.06934	367.0
95.08551	318.0
105.06907	895.0
107.08508	959.0
109.10143	545.0
110.09982	98.0
117.06917	78.0
119.08443	748.0
120.08937	113.0
121.10085	1255.0
123.08095	80.0
123.11655	153.0
131.08337	306.0
133.09975	806.0
134.10338	158.0
135.07942	159.0
135.1158	1136.0
136.11864	160.0
143.08559	111.0
145.10109	453.0
147.11601	1199.0
149.13078	722.0
153.09039	233.0
156.08936	83.0
157.10164	237.0
159.11641	639.0
161.13106	951.0
162.13791	107.0
163.11096	197.0
163.14584	342.0
167.10555	144.0
171.11661	433.0
172.11922	168.0
173.132	943.0
174.13213	97.0
175.10831	87.0
175.14761	692.0
176.15248	112.0
177.12567	144.0
179.10599	144.0
181.12192	221.0
185.13054	539.0
186.13905	109.0
187.14673	468.0
188.15198	80.0
189.12781	116.0
189.16298	431.0
190.16377	82.0
191.14546	136.0
193.12172	81.0
195.14891	85.0
197.13826	148.0
199.1469	235.0
200.15082	128.0
201.16194	415.0
202.16692	126.0
203.17705	113.0
207.13857	222.0
211.14836	119.0
213.16386	418.0
215.14604	162.0
215.17751	486.0
216.14468	84.0
216.18326	89.0
221.15411	117.0
225.16179	265.0
227.17883	89.0
229.15822	104.0
229.19267	203.0
231.13719	207.0
231.17577	120.0
232.14235	76.0
233.15366	457.0
235.16948	239.0
239.18106	114.0
241.19328	108.0
247.16768	543.0
249.18452	396.0
251.1799	113.0
254.19984	163.0
255.20882	136.0
259.1705	77.0
261.18149	274.0
279.20648	121.0
281.22571	439.0
283.24072	342.0
284.24408	79.0
287.20233	96.0
301.21643	88.0
307.24167	239.0
308.24063	92.0
323.23401	79.0
325.25134	335.0
341.24631	451.0
342.25131	122.0
343.26068	1017.0
344.26608	196.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YS
PEPMASS=343.262276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.022; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YS
SCANS=442
ADDUCT=[M+H]+
EXACTMASS=342.254975695801
FORMULA=N/A
SPLASH=splash10-01po-2963000000-4a879ed9838f16612b04
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01799	199.1
55.05326	217.0
55.13827	11.3
57.033	116.4
67.05415	191.3
67.16851	8.1
69.06918	227.7
71.04855	231.2
71.08263	11.0
79.05296	206.0
81.0698	620.6
81.11244	14.1
81.21576	15.0
83.08571	696.4
83.11021	37.0
85.02799	152.8
85.06588	61.3
86.87057	14.1
87.06145	217.5
87.08788	27.0
93.06913	486.7
95.04793	93.0
95.08585	1089.6
95.12282	21.4
95.69273	40.5
99.07975	90.0
105.03457	384.7
105.06845	404.9
106.03825	191.3
107.08569	513.4
107.119	13.0
109.06594	42.2
109.09924	954.1
109.13097	28.7
109.14402	21.3
109.53242	33.1
111.07753	20.9
114.08861	188.4
117.03463	119.2
119.0862	255.0
121.10089	1005.7
121.14159	19.1
122.10509	194.6
123.11614	127.5
127.0718	154.1
127.10601	40.4
131.08524	207.5
131.10863	18.0
131.24184	13.5
132.05818	132.0
133.10097	802.4
135.08046	77.1
135.11546	678.1
135.78044	27.0
136.11913	100.9
137.09688	84.2
145.65469	18.5
147.11615	796.6
147.14917	19.1
147.16634	7.6
147.43541	10.2
149.09802	119.2
149.13216	761.5
149.18448	8.0
149.57126	7.2
150.13551	155.1
151.1088	190.2
151.4998	61.0
153.2383	8.0
155.08238	66.4
157.09373	80.1
157.13713	13.1
159.07657	82.6
159.11163	112.1
161.09212	319.2
161.13091	1218.4
162.13144	78.8
163.07361	1202.0
163.10962	294.0
163.14725	948.6
164.07771	163.9
165.09087	353.5
167.10489	323.7
167.17496	8.1
168.0892	77.2
171.11421	59.0
171.13922	5.5
173.12975	543.3
175.10603	75.9
175.14833	659.5
175.58095	20.5
177.12999	54.4
177.16014	113.7
179.1013	167.3
180.11015	65.4
181.12004	478.8
185.09503	92.0
185.13257	156.4
186.06207	40.4
187.14418	50.1
189.13702	111.1
189.15941	272.2
189.5835	17.5
193.09535	131.4
193.11998	451.7
195.06226	45.4
195.1377	60.0
195.29942	32.1
197.12927	265.4
197.15077	160.0
197.18893	11.2
199.14453	8.7
201.12579	23.6
201.16299	1108.2
202.16568	120.4
202.20164	14.6
203.13824	83.0
207.13933	250.5
207.45801	15.1
208.64178	11.0
215.14359	170.1
215.17996	747.3
215.23833	25.0
217.08282	92.4
217.44092	26.1
219.13974	191.4
221.15048	164.1
221.58008	18.5
221.76074	8.2
221.89458	81.7
225.1606	163.6
225.19829	16.2
227.17889	92.0
227.9062	73.2
229.0549	31.0
229.15845	620.9
229.19452	355.5
231.12334	23.1
231.44528	6.0
232.02248	21.3
233.12071	45.0
233.15321	1308.4
233.21725	7.8
233.59821	21.2
235.15918	122.2
236.86192	33.1
239.18065	178.1
239.2124	19.1
240.14835	149.2
240.19572	12.6
240.22824	137.8
241.15669	157.6
243.04114	18.6
243.17165	47.2
243.20499	117.6
243.9417	21.1
244.30504	23.8
244.86682	89.0
245.1886	77.2
247.16705	407.7
249.18909	26.7
251.17502	29.2
255.64243	25.3
256.2157	124.0
257.12915	55.2
257.15167	72.0
257.84119	17.8
259.16998	68.2
261.18234	1003.5
261.69052	8.7
262.22061	94.8
265.18304	10.7
266.03354	20.5
267.79913	154.1
269.08261	255.0
269.1496	14.0
269.78766	101.8
269.83472	15.1
275.20212	120.1
275.92429	102.0
275.95737	14.1
277.20844	46.3
279.80396	141.2
281.22311	40.0
283.11578	27.6
283.16321	101.4
283.24008	1082.1
283.32318	5.1
284.22458	120.1
284.27792	5.3
287.20074	212.8
288.19904	28.0
289.21533	159.1
289.63916	18.4
297.17825	158.0
297.22104	115.2
297.2554	46.1
299.19751	180.2
300.28729	110.0
301.21573	73.9
306.09866	87.7
307.20404	96.8
307.24173	753.0
312.02792	43.1
312.17844	12.8
315.1572	87.2
315.23367	155.9
316.04422	15.6
324.84171	106.2
325.21066	186.2
325.25024	617.6
325.97565	42.2
326.24802	65.5
341.64572	24.2
342.37479	226.7
342.44186	15.0
343.00674	15.7
343.09772	74.5
343.18204	365.2
343.26114	4456.6
343.54498	78.7
343.66547	16.4
343.70493	113.3
343.74829	11.2
344.26212	201.2
344.78842	27.8
345.85687	42.6
348.65521	5.3
359.76953	7.6
589.82428	19.0
722.63025	7.1
976.81104	23.3
1137.51038	17.3
1162.60864	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YT
PEPMASS=343.262276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.022; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YT
SCANS=443
ADDUCT=[M+H]+
EXACTMASS=342.254975695801
FORMULA=N/A
SPLASH=splash10-03dl-1953000000-566f7353e7e84a982ed9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01789	257.2
55.05493	100.4
57.06779	32.3
67.05398	116.4
69.06884	174.6
69.09716	6.1
71.08416	56.6
79.05357	149.1
79.57261	30.2
80.55682	7.8
80.81919	102.8
81.06973	1004.6
83.0857	580.3
83.11434	19.0
83.15147	29.3
91.05374	346.2
91.29163	32.0
93.06998	814.0
95.08498	280.0
99.23554	6.1
100.94793	146.7
104.15886	17.1
105.03388	551.7
105.07034	426.1
105.11529	11.3
107.08459	547.8
109.06387	76.6
109.10212	587.1
111.08015	51.2
113.09497	24.5
117.07036	184.4
119.0851	66.5
119.65569	30.5
120.04783	42.1
120.0872	47.5
121.10091	1256.6
121.22807	16.4
123.08022	114.4
123.11261	105.0
123.13472	11.1
131.08051	96.5
132.08212	19.7
133.10052	435.8
135.07664	76.6
135.11613	1298.0
135.16122	32.0
135.35536	16.2
135.61407	19.0
135.72554	46.3
136.12074	56.3
136.44588	14.1
138.13423	179.2
138.17979	5.4
139.07117	98.4
143.08273	53.3
145.1002	229.3
145.13191	15.7
147.11595	1144.9
147.16957	25.2
147.70578	33.0
148.1169	173.6
148.39981	39.0
148.62961	14.0
149.132	700.7
150.09657	150.2
151.14851	61.7
152.14815	28.3
153.08774	42.1
155.08237	95.4
157.0589	49.0
159.04289	91.6
159.11627	312.4
159.67393	38.7
161.13136	1351.7
161.18335	42.3
161.6151	45.5
162.15933	34.1
163.07385	1555.4
163.11047	164.3
163.14841	1129.8
163.21802	20.0
163.29498	23.0
163.57062	6.1
163.79327	53.4
164.05576	29.3
167.10495	873.1
167.16603	14.0
167.53943	18.0
171.11664	257.9
173.12991	734.6
173.3185	20.1
175.14661	1418.3
175.19656	17.0
177.0322	131.1
177.09296	29.0
177.16219	56.2
179.1057	490.3
179.13786	118.4
181.1212	510.0
181.16624	5.2
181.39485	13.0
183.03343	50.3
183.07516	108.3
184.9904	79.4
185.09386	241.0
185.12689	65.6
185.1564	10.1
186.3544	13.6
187.14635	931.9
189.1263	93.4
189.16208	345.6
190.16644	185.4
191.10089	146.8
191.13881	87.6
193.11975	590.8
193.44878	24.2
193.97849	94.4
195.13737	85.2
197.09232	42.0
197.13136	214.4
199.14809	34.0
200.02374	118.0
201.12648	43.4
201.16284	1363.3
201.44655	19.0
201.5717	13.2
203.17456	26.3
204.18483	90.3
205.1909	80.8
207.13927	414.0
207.17442	152.2
207.33878	76.3
207.60336	10.0
207.81908	30.3
208.80263	49.4
210.84276	35.0
211.1402	59.2
213.16266	77.7
215.14085	427.5
215.17828	546.1
216.18246	103.8
216.99185	30.3
217.15686	81.1
217.19116	246.2
217.24179	6.1
219.13567	326.6
220.1434	24.2
221.15244	487.4
221.25412	12.0
225.16328	255.3
225.82118	37.4
227.179	325.4
228.54997	41.9
229.15869	128.0
229.19356	306.8
229.70813	25.9
233.15205	601.2
235.00053	27.8
235.16904	260.8
235.22488	12.4
235.87892	92.4
237.16277	108.0
240.23138	289.9
240.30016	12.1
241.158	111.1
241.21207	9.0
243.17274	226.8
243.20551	96.1
243.47321	10.9
247.16769	692.7
248.16508	152.8
248.85655	48.7
249.17435	88.6
249.42827	16.0
250.19171	18.7
251.18085	101.0
252.79407	98.8
253.16165	49.5
253.18556	68.0
253.21294	9.1
255.1765	82.3
256.2211	46.6
257.18918	71.7
259.42664	65.1
260.16748	48.2
260.21655	7.1
261.18457	1522.6
261.22318	197.7
263.19681	121.0
267.21005	56.4
269.1098	21.0
270.18738	92.9
271.16379	14.3
273.18576	95.0
275.20398	74.5
279.21289	153.8
280.19119	67.0
281.22714	62.5
281.77029	25.5
283.16269	11.0
283.23917	1102.2
283.48367	10.4
284.01859	56.1
284.16769	18.7
287.20178	350.2
287.26712	9.4
288.19437	41.6
294.23041	52.0
298.12567	36.2
301.2084	100.6
307.20715	118.5
307.24094	835.2
308.00534	9.3
308.23853	148.2
308.31653	5.2
312.18152	40.2
315.22781	84.5
325.25015	690.5
325.31876	15.4
326.24893	95.5
326.28616	11.0
342.26187	12.0
343.13156	111.5
343.18582	308.3
343.26096	4165.0
343.33145	81.2
343.53046	6.1
343.55637	55.5
343.58902	14.0
343.64005	18.1
343.68518	26.8
343.71872	45.6
343.92496	30.0
343.9689	19.0
344.099	22.4
344.22675	175.9
344.26672	864.5
344.35446	59.0
344.43344	17.5
344.69144	35.0
400.02155	43.2
560.34717	18.2
807.17908	66.9
890.35193	42.1
895.21466	26.2
991.14557	21.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YU
PEPMASS=343.263184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YU
SCANS=444
ADDUCT=[M+H]+
EXACTMASS=342.25588443000004
FORMULA=N/A
SPLASH=splash10-0006-0539000000-be125e97541780453b4f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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76.14438	19.0
76.48976	25.0
79.0545	83.0
81.06896	455.0
82.66122	13.0
83.08539	124.0
83.55878	18.0
83.70473	40.0
85.02831	245.0
85.759	11.0
86.0345	22.0
91.05515	52.0
93.07039	351.0
93.64336	25.0
93.88513	17.0
94.08011	53.0
95.08559	654.0
96.092	20.0
97.07011	20.0
105.04655	33.0
105.06988	304.0
105.94409	24.0
107.06034	27.0
107.08604	577.0
108.08813	53.0
109.10173	497.0
110.10709	29.0
110.98247	24.0
111.08082	40.0
113.38489	33.0
113.98489	16.0
115.07046	27.0
116.06686	34.0
117.07006	107.0
119.06346	32.0
119.08541	559.0
120.06658	20.0
120.09019	51.0
121.02184	37.0
121.10058	516.0
122.10213	49.0
123.08092	41.0
123.11625	166.0
124.07316	40.0
124.103	17.0
127.07516	50.0
128.06413	74.0
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129.06677	38.0
131.08513	116.0
132.09984	27.0
133.10109	845.0
133.83461	23.0
134.10222	26.0
135.08075	114.0
135.11682	1137.0
136.08235	19.0
136.11984	121.0
137.07503	25.0
137.12914	97.0
138.66078	45.0
140.67062	26.0
141.09322	16.0
142.08153	43.0
142.2149	41.0
142.45967	45.0
143.08453	124.0
144.05043	22.0
144.09419	51.0
144.5144	19.0
145.09996	313.0
145.26085	15.0
147.11641	790.0
148.13216	56.0
148.83461	38.0
149.10435	37.0
149.13287	1000.0
150.09784	12.0
150.13406	124.0
150.40144	17.0
150.94215	12.0
151.07449	21.0
151.11053	36.0
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152.34467	22.0
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153.09071	252.0
154.09628	46.0
155.0602	22.0
155.08418	74.0
155.10666	22.0
156.08777	24.0
156.16972	24.0
157.10112	109.0
158.10442	43.0
159.07607	37.0
159.11627	423.0
160.10452	30.0
161.09955	81.0
161.13174	784.0
162.13503	74.0
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163.14684	901.0
164.15152	125.0
165.08932	28.0
165.12532	51.0
167.10661	222.0
168.08934	12.0
168.10918	28.0
169.06026	36.0
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169.10454	53.0
170.10907	42.0
171.11847	235.0
172.12137	122.0
173.09949	25.0
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174.14188	86.0
175.11627	73.0
175.14861	1000.0
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177.16344	113.0
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178.09137	24.0
178.16226	25.0
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186.13394	67.0
187.09637	25.0
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188.15027	94.0
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190.14665	31.0
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344.07092	18.0
344.10645	15.0
344.14035	42.0
344.26984	4640.0
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346.03101	35.0
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346.48685	46.0
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346.80872	18.0
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347.1254	14.0
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352.10318	23.0
358.89896	13.0
359.13748	22.0
362.28146	33.0
384.29736	16.0
430.25632	19.0
437.60083	12.0
449.26862	14.0
489.57272	17.0
514.30511	19.0
595.58392	32.0
595.68976	19.0
987.76422	14.0
1633.11597	38.0
1825.99548	40.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YV
PEPMASS=343.262286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.022; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YV
SCANS=445
ADDUCT=[M+H]+
EXACTMASS=342.25498595
FORMULA=N/A
SPLASH=splash10-0006-0769000000-0ca9eebec733f7683baf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.57661	12.0
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356.15042	22.0
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374.21173	20.0
388.76761	18.0
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448.2373	16.0
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481.39249	16.0
535.40063	12.0
556.41321	18.0
560.27124	20.0
581.38562	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YW
PEPMASS=343.262329
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.022; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YW
SCANS=446
ADDUCT=[M+H]+
EXACTMASS=342.255029101563
FORMULA=N/A
SPLASH=splash10-004l-1954000000-510c0f85d7129ba9a452
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
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107.0493	28205.9
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157.10117	103335.5
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187.14821	148243.3
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197.09663	41246.1
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211.14827	154425.4
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235.14871	57404.0
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240.23236	49267.7
241.12172	40921.4
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241.19499	28533.4
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251.14352	34090.9
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255.13936	50094.7
259.13467	28159.1
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263.17892	40468.3
265.1615	43271.2
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269.15244	46822.7
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279.17599	41518.6
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281.189	27278.0
283.16968	56317.0
283.20599	90023.4
283.23926	34719.3
289.19504	133372.9
297.1864	28009.3
297.22141	94192.8
299.20111	48941.6
307.20609	277789.6
307.24203	26233.2
325.21594	1110727.6
325.25241	67724.2
343.22626	1123499.5
343.26575	275396.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YX
PEPMASS=343.26233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.022; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YX
SCANS=447
ADDUCT=[M+H]+
EXACTMASS=342.25502986000004
FORMULA=N/A
SPLASH=splash10-0006-0549000000-78f36864c57cb80d05ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.08164	43.0
108.15253	12.0
109.0994	159.0
110.1048	54.0
111.05436	15.0
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115.04972	12.0
119.08384	125.0
120.0854	12.0
121.10093	241.0
123.11452	49.0
128.05905	17.0
129.14384	14.0
131.08713	20.0
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157.07875	33.0
157.09532	18.0
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161.09442	35.0
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341.15701	18.0
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343.26105	3965.0
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344.26727	822.0
345.22632	84.0
345.27176	67.0
345.32294	19.0
346.48981	17.0
346.58725	14.0
346.64792	11.0
346.71646	14.0
347.34961	13.0
348.46054	21.0
416.14777	36.0
620.28326	23.0
1645.80383	36.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YY
PEPMASS=343.262396
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0219; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YY
SCANS=448
ADDUCT=[M+H]+
EXACTMASS=342.25509607000004
FORMULA=N/A
SPLASH=splash10-0006-1669000000-7c47c71eca3f3cfb07aa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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77.03908	32.0
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247.19864	25.0
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248.17523	26.0
250.12776	34.0
250.18497	48.0
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263.20572	18.0
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282.2662	27.0
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283.20978	16.0
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284.25128	18.0
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286.2095	43.0
287.45602	42.0
288.19699	28.0
289.96567	28.0
293.15912	25.0
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300.08752	21.0
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343.17896	31.0
343.20175	26.0
343.26395	638.0
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345.14661	22.0
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345.23621	25.0
345.27808	80.0
345.89169	13.0
346.0379	13.0
346.27179	22.0
346.50516	24.0
351.05762	24.0
383.12234	27.0
397.04535	19.0
441.20996	39.0
447.11444	14.0
604.45862	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001YZ
PEPMASS=343.262303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.022; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001YZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001YZ
SCANS=449
ADDUCT=[M+H]+
EXACTMASS=342.25500319
FORMULA=N/A
SPLASH=splash10-0006-0549000000-0c68d3864f32a61afc8d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06812	23.0
85.0251	61.0
99.98116	20.0
105.07005	21.0
119.07845	20.0
121.10426	34.0
123.11097	28.0
131.08356	42.0
133.03098	18.0
134.95367	17.0
136.95142	34.0
141.06396	18.0
146.10498	36.0
149.13516	29.0
157.10645	15.0
161.13138	82.0
163.15009	47.0
164.0602	30.0
165.12521	30.0
170.92705	19.0
171.11711	67.0
172.11261	24.0
175.14328	60.0
177.15936	22.0
185.13078	19.0
186.9221	17.0
187.12663	23.0
189.16087	18.0
190.13205	22.0
192.97636	29.0
195.10619	23.0
195.14774	49.0
195.2074	22.0
197.088	22.0
199.09209	22.0
199.14272	17.0
201.11163	25.0
211.14745	35.0
215.17775	22.0
216.18135	41.0
223.13275	24.0
227.13051	32.0
230.02943	23.0
231.12163	34.0
233.1526	27.0
234.15227	17.0
236.16924	18.0
238.87094	22.0
240.23219	19.0
243.17317	16.0
243.19431	18.0
247.17111	49.0
249.18288	15.0
251.17505	30.0
253.13271	18.0
256.02271	35.0
261.17517	51.0
262.18634	27.0
265.15836	30.0
267.20627	23.0
267.92349	11.0
281.03955	21.0
281.26828	16.0
283.2081	28.0
283.23679	50.0
284.88022	12.0
285.07092	18.0
285.20905	28.0
287.20148	45.0
294.0932	27.0
297.2088	22.0
300.15604	19.0
307.24475	21.0
308.23529	25.0
310.62091	22.0
316.02228	14.0
319.16287	18.0
320.00873	27.0
321.48041	19.0
322.98941	19.0
323.23331	27.0
325.16052	17.0
325.25003	69.0
325.44275	22.0
326.18643	26.0
326.2431	18.0
326.35864	11.0
327.90497	23.0
333.60739	22.0
336.02908	27.0
338.98938	30.0
341.189	23.0
341.93814	12.0
342.25772	34.0
343.02884	17.0
343.18912	31.0
343.22153	53.0
343.26343	422.0
344.18713	17.0
344.21863	23.0
344.27722	478.0
344.67969	16.0
345.28589	80.0
435.15491	25.0
485.26074	28.0
493.31299	15.0
515.41742	16.0
1424.0332	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Z0
PEPMASS=343.262393
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0219; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Z0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Z0
SCANS=450
ADDUCT=[M+H]+
EXACTMASS=342.25509298000003
FORMULA=N/A
SPLASH=splash10-0006-1749000000-18373477c6115548cd2c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05532	27.0
81.06721	102.0
82.07822	35.0
83.08054	66.0
85.02792	339.0
85.48326	12.0
87.02734	19.0
91.05293	57.0
92.06087	27.0
93.06892	123.0
94.08357	42.0
95.04954	25.0
95.08594	170.0
96.08794	26.0
97.10193	58.0
98.98481	47.0
105.06707	53.0
106.08657	21.0
107.08509	90.0
109.0568	15.0
109.09986	178.0
110.10265	25.0
111.08196	33.0
115.05025	21.0
119.08362	137.0
120.09219	22.0
121.06303	51.0
121.09988	337.0
122.1021	18.0
122.90594	14.0
123.11685	45.0
125.03977	25.0
128.13965	29.0
131.0818	115.0
133.10101	329.0
133.80211	31.0
135.07733	36.0
135.11584	605.0
135.89806	32.0
136.11957	51.0
137.13339	28.0
137.29501	12.0
141.08878	15.0
142.16029	35.0
144.10178	30.0
145.09892	182.0
147.1161	298.0
147.33238	16.0
148.31932	24.0
149.07784	27.0
149.0921	24.0
149.13127	312.0
150.13307	67.0
153.08383	59.0
156.09578	73.0
157.09763	69.0
158.10359	20.0
158.50209	22.0
159.1171	123.0
161.13245	220.0
162.0927	26.0
162.13248	73.0
163.06982	18.0
163.10773	41.0
163.14716	312.0
164.11101	34.0
164.15001	20.0
165.07166	20.0
165.12354	24.0
167.10968	133.0
169.09891	35.0
170.1214	21.0
171.11423	147.0
173.13049	222.0
175.02155	13.0
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175.14621	300.0
176.15137	99.0
177.08731	18.0
177.12215	65.0
177.16063	105.0
177.6998	14.0
179.1041	91.0
180.10759	25.0
181.07838	63.0
181.12445	194.0
182.12854	56.0
183.17278	46.0
185.09058	22.0
185.13123	123.0
186.1344	56.0
187.14493	237.0
188.1445	38.0
189.16135	52.0
190.16428	20.0
191.18095	18.0
193.12431	104.0
194.12068	21.0
195.11166	31.0
195.13933	89.0
196.14389	21.0
197.11667	13.0
198.77014	11.0
199.05209	11.0
199.15109	78.0
199.2386	14.0
199.6897	26.0
200.53323	25.0
201.13029	68.0
201.16428	195.0
202.14467	18.0
202.17023	136.0
202.80489	18.0
203.14311	19.0
203.18111	60.0
205.12645	27.0
205.1902	63.0
206.14975	29.0
207.13326	65.0
209.15768	79.0
211.08585	32.0
211.13788	22.0
211.16054	29.0
212.23294	15.0
213.13889	39.0
213.16643	44.0
215.11755	15.0
215.14259	151.0
215.18028	206.0
216.14423	27.0
216.18448	18.0
217.0934	31.0
217.15547	63.0
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219.13353	30.0
220.85233	17.0
221.15485	145.0
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227.18541	30.0
228.1447	14.0
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282.06473	20.0
282.22906	17.0
283.15463	40.0
283.20184	26.0
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286.18265	25.0
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288.20764	23.0
292.20544	46.0
297.26251	19.0
298.24286	14.0
299.08636	17.0
299.21121	27.0
301.21918	29.0
303.22079	20.0
305.18076	23.0
305.20184	25.0
306.2319	21.0
307.18524	36.0
307.21375	63.0
307.24081	221.0
308.00748	14.0
308.19632	35.0
308.23596	58.0
310.8923	24.0
314.09415	19.0
319.17603	18.0
323.23019	32.0
324.26086	25.0
324.46759	14.0
324.96698	13.0
325.21262	59.0
325.25244	732.0
325.3024	25.0
326.05551	23.0
326.25739	278.0
327.20212	30.0
327.258	24.0
329.60449	17.0
331.85098	33.0
333.12259	34.0
334.16385	18.0
341.15567	19.0
341.20404	22.0
341.25015	54.0
341.5325	15.0
342.20374	18.0
342.3049	42.0
342.59833	18.0
343.06683	14.0
343.09924	21.0
343.13638	39.0
343.17358	74.0
343.26227	4344.0
343.52997	11.0
343.85379	12.0
344.27069	1772.0
344.3222	23.0
345.12918	61.0
345.19617	38.0
345.27014	278.0
345.34778	14.0
345.88779	19.0
346.28525	41.0
346.69293	16.0
346.78366	40.0
347.33612	11.0
360.36642	12.0
361.16235	13.0
377.22751	21.0
387.21942	21.0
422.20255	23.0
442.30038	28.0
560.26288	24.0
574.21503	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Z1
PEPMASS=343.262495
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0218; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Z1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Z1
SCANS=451
ADDUCT=[M+H]+
EXACTMASS=342.25519479
FORMULA=N/A
SPLASH=splash10-0006-1948000000-0632cd525107a94c986e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06919	31.0
83.08405	52.0
84.08749	27.0
91.05253	27.0
93.0688	22.0
95.0862	76.0
95.10252	18.0
107.08527	53.0
109.06475	17.0
113.05114	23.0
115.08096	39.0
119.08508	33.0
121.0995	53.0
123.12014	41.0
127.05522	20.0
128.93587	14.0
131.08214	40.0
133.10037	87.0
135.11757	116.0
143.08269	24.0
145.103	90.0
146.10596	23.0
147.11778	63.0
148.11978	26.0
149.13393	100.0
150.13594	21.0
151.14537	25.0
155.08603	27.0
159.11421	45.0
160.12587	31.0
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163.147	78.0
165.12747	18.0
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167.10826	26.0
168.10548	33.0
173.13202	93.0
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175.09557	17.0
175.11339	22.0
175.14549	24.0
177.12286	27.0
179.09775	29.0
181.12393	40.0
183.11952	19.0
183.66727	30.0
185.12512	35.0
187.12294	30.0
187.145	26.0
188.14706	28.0
189.16675	68.0
193.11978	19.0
194.13052	20.0
195.11555	46.0
195.14288	20.0
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199.14772	52.0
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202.1044	18.0
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204.10184	12.0
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238.16496	24.0
243.17635	56.0
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262.16583	19.0
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281.10577	18.0
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282.23212	22.0
283.19913	21.0
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287.17661	15.0
287.19992	35.0
295.10025	15.0
297.24503	33.0
307.1868	25.0
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314.70636	24.0
315.9137	20.0
316.17398	17.0
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318.21304	18.0
323.16971	19.0
323.30801	21.0
325.24893	120.0
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341.14218	12.0
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341.22339	17.0
341.30185	28.0
342.29529	16.0
342.35782	11.0
342.94876	18.0
343.05817	34.0
343.26129	941.0
343.34692	13.0
343.8031	23.0
344.26364	215.0
344.5545	12.0
345.26733	21.0
345.30994	16.0
346.47623	23.0
363.20206	23.0
395.20187	21.0
396.23071	16.0
435.24799	20.0
452.14557	22.0
590.151	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Z2
PEPMASS=343.262467
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0218; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Z2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Z2
SCANS=452
ADDUCT=[M+H]+
EXACTMASS=342.25516732
FORMULA=N/A
SPLASH=splash10-0006-0549000000-321505f504a132ea3802
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06765	24.0
83.89931	45.0
85.02645	63.0
95.08674	58.0
105.06886	22.0
107.08633	18.0
109.1016	30.0
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121.09734	18.0
123.11607	49.0
129.07071	37.0
129.09259	15.0
131.0838	27.0
133.09967	131.0
145.10277	11.0
147.11522	149.0
149.09903	25.0
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151.15073	36.0
153.08606	20.0
153.1683	46.0
155.06058	27.0
156.08284	13.0
161.12827	14.0
163.07739	46.0
163.11444	21.0
163.14546	48.0
167.11092	39.0
173.12831	16.0
175.14687	56.0
177.12758	41.0
177.16031	28.0
177.4278	37.0
179.10567	17.0
180.91635	47.0
181.11971	41.0
181.3943	16.0
184.96956	43.0
187.11447	32.0
187.14635	32.0
188.90202	25.0
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190.16954	18.0
192.0233	30.0
193.11655	18.0
194.13074	27.0
196.37619	20.0
202.09616	20.0
203.17528	17.0
207.13629	34.0
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216.1167	19.0
216.18246	20.0
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223.12405	21.0
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224.1505	25.0
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282.22537	22.0
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300.0773	25.0
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300.16724	16.0
302.04144	43.0
307.18143	13.0
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316.41345	24.0
321.22916	20.0
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326.21399	18.0
326.2551	36.0
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332.59396	24.0
338.98904	46.0
341.13181	26.0
341.22238	22.0
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342.16632	27.0
342.38089	12.0
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342.99991	18.0
343.11945	21.0
343.18195	12.0
343.26315	964.0
343.70056	30.0
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344.14883	18.0
344.27609	408.0
344.67471	11.0
344.72134	19.0
345.16849	21.0
345.24106	37.0
345.26971	46.0
357.17038	18.0
371.0672	34.0
388.8804	34.0
521.19647	36.0
537.13531	16.0
541.17126	22.0
550.07355	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Z3
PEPMASS=343.262482
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0218; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Z3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Z3
SCANS=453
ADDUCT=[M+H]+
EXACTMASS=342.255181689453
FORMULA=N/A
SPLASH=splash10-06tf-3963000000-ca7938a25f5273c7f4dd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
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CHROMATOGRAPHY=LC
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56.95535	16.0
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57.09717	11.0
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71.42188	16.0
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78.03745	135.6
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81.09392	6.0
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84.08823	91.5
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85.00053	6.0
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91.05357	173.8
91.58391	48.7
93.06887	453.6
95.08583	342.4
97.10255	203.1
97.40083	30.1
99.03913	64.4
105.0342	658.4
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105.22233	9.2
107.08593	191.5
109.10081	573.2
109.14286	8.0
119.08489	241.3
119.60379	11.5
121.10081	509.5
121.27343	8.2
121.35332	29.4
123.11787	232.0
131.08116	34.5
133.03021	148.7
133.10107	299.3
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135.11725	637.9
139.10635	79.3
143.04918	28.2
143.08572	98.0
144.99643	185.1
145.10231	464.9
147.11566	300.2
149.09235	145.9
149.12924	90.1
150.13553	231.6
154.99925	31.8
157.10181	15.0
159.0473	82.0
159.11505	86.6
160.12575	55.5
161.09317	79.0
161.13432	67.9
161.37593	16.1
162.13351	71.4
162.35823	41.3
163.07452	859.3
163.10779	81.0
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163.31668	16.0
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164.07309	109.0
171.11386	108.0
173.06137	242.6
173.10623	7.2
173.13303	249.3
173.17221	14.1
175.14993	558.3
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175.22073	6.4
175.45335	12.0
176.15013	65.3
177.08778	23.5
177.12907	67.1
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180.97748	22.2
181.12288	157.3
186.05884	50.7
187.14977	108.3
188.94662	27.2
189.12386	42.2
189.16287	177.7
189.52771	13.9
191.10179	91.2
192.10938	105.9
193.12318	30.1
195.13936	88.4
199.07516	43.1
199.14803	94.2
201.16161	554.0
202.16216	36.0
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208.12036	58.7
212.15091	124.0
212.18324	13.4
213.12883	129.0
213.15692	103.5
215.14117	115.1
215.1828	361.6
215.23863	14.1
215.96248	281.5
216.01436	20.1
216.08537	30.4
217.19817	242.5
219.11963	10.8
219.13701	208.4
219.96085	7.6
225.16539	257.3
227.14241	10.1
227.17693	74.0
229.1859	75.1
230.16322	77.7
230.18974	19.7
232.17593	95.5
233.15295	329.0
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235.83792	113.5
236.80066	43.1
236.90497	110.3
237.08667	65.1
240.22957	176.1
241.23439	150.1
244.20963	201.5
244.26552	36.6
245.07745	12.2
246.86205	20.4
247.17287	127.3
249.18289	56.2
249.80025	67.3
250.01038	177.0
250.86819	70.2
252.07925	97.0
254.03716	16.0
256.02557	13.6
256.21387	67.2
256.86966	53.7
261.16022	89.4
261.18192	404.0
262.18555	51.8
262.33386	39.0
268.00076	234.4
269.15353	65.5
269.18799	69.5
275.20071	44.1
279.0889	174.1
280.96542	77.1
281.21854	103.3
282.27277	38.3
283.19659	20.1
283.23999	301.5
283.50101	27.0
283.88977	15.4
284.28616	26.8
285.48929	25.2
287.19873	38.7
296.5769	5.0
296.79333	54.1
296.88293	159.2
297.22339	73.4
298.24414	27.1
307.19937	75.3
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308.23602	48.1
311.61511	20.0
315.24115	9.3
325.1647	251.4
325.21799	511.4
325.2489	435.3
325.54276	21.1
325.68079	14.1
326.22073	38.0
343.25772	1371.6
343.49646	23.3
343.90265	24.5
344.19357	60.0
344.22269	90.6
344.25	161.9
344.78836	69.4
494.06177	15.5
581.93726	22.1
1071.53906	16.0
1129.04895	20.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Z4
PEPMASS=343.262456
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0218; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Z4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Z4
SCANS=454
ADDUCT=[M+H]+
EXACTMASS=342.25515557
FORMULA=N/A
SPLASH=splash10-0006-1869000000-b67d347066812b5b2550
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08477	26.0
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109.1012	111.0
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116.0905	25.0
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121.10184	179.0
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122.0993	26.0
122.30582	13.0
124.60612	13.0
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133.10469	55.0
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136.11613	16.0
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143.08247	23.0
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148.1179	19.0
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153.08507	21.0
155.08255	26.0
157.09677	57.0
158.11235	30.0
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160.09712	14.0
161.09938	54.0
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323.12323	18.0
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325.21597	21.0
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343.15671	13.0
343.26175	1725.0
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344.18863	23.0
344.26929	340.0
345.28445	26.0
346.604	13.0
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398.79813	41.0
403.3457	12.0
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425.25433	17.0
437.36017	19.0
442.11676	19.0
444.34158	19.0
459.25314	21.0
470.25034	23.0
1894.73743	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Z5
PEPMASS=343.262513
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0218; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Z5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Z5
SCANS=455
ADDUCT=[M+H]+
EXACTMASS=342.25521325
FORMULA=N/A
SPLASH=splash10-0006-1759000000-7968b69d2312d7a2498d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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345.26984	107.0
345.31757	20.0
346.20361	43.0
359.14026	14.0
373.16272	33.0
519.34845	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Z6
PEPMASS=343.262532
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0218; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Z6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Z6
SCANS=456
ADDUCT=[M+H]+
EXACTMASS=342.25523243000004
FORMULA=N/A
SPLASH=splash10-0006-0769000000-c5016269067f832af663
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1433.83777	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Z7
PEPMASS=343.262577
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0217; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Z7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Z7
SCANS=457
ADDUCT=[M+H]+
EXACTMASS=342.25527656
FORMULA=N/A
SPLASH=splash10-0006-1869000000-e86a7a637eb4a612368f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0522	25.0
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356.17276	17.0
379.23056	17.0
419.29147	15.0
519.31268	27.0
1595.39209	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Z8
PEPMASS=343.262596
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0217; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Z8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Z8
SCANS=458
ADDUCT=[M+H]+
EXACTMASS=342.25529581
FORMULA=N/A
SPLASH=splash10-0006-0549000000-97d2c0b455e0d9ea80a1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.01816	52.0
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175.09744	30.0
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176.02946	29.0
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192.0925	21.0
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201.15707	73.0
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316.10269	20.0
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342.66702	35.0
343.0892	17.0
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350.75128	13.0
356.14685	25.0
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529.77106	14.0
533.12311	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001Z9
PEPMASS=343.262581
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0217; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001Z9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001Z9
SCANS=459
ADDUCT=[M+H]+
EXACTMASS=342.25528092
FORMULA=N/A
SPLASH=splash10-0006-0549000000-fee3ec6ec79ddd34762d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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361.28302	20.0
411.30014	24.0
423.2038	15.0
449.23001	30.0
597.25574	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZA
PEPMASS=343.262564
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0217; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZA
SCANS=460
ADDUCT=[M+H]+
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SPLASH=splash10-00em-1921000000-514a8cdc8dfd7983fbda
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.08465	263.0
109.10123	172.0
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121.1008	378.0
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145.09911	81.0
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148.11903	129.0
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159.11626	144.0
160.12035	138.0
161.1342	251.0
163.14551	165.0
173.1306	290.0
175.14656	181.0
177.16589	80.0
187.14799	253.0
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197.13182	113.0
199.14243	84.0
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215.17921	91.0
233.15379	251.0
247.16901	132.0
261.181	87.0
281.22403	81.0
283.24197	214.0
307.24335	121.0
325.25217	96.0
343.26578	402.0
344.26828	79.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZB
PEPMASS=343.262526
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0218; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZB
SCANS=461
ADDUCT=[M+H]+
EXACTMASS=342.25522555000003
FORMULA=N/A
SPLASH=splash10-0006-0689000000-bbe5aa295e61a2e85e57
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07096	33.0
83.08549	33.0
84.08735	18.0
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97.10111	22.0
105.05415	32.0
109.10398	17.0
119.08409	80.0
121.10045	78.0
123.11724	23.0
127.72502	31.0
133.10251	30.0
135.12102	78.0
141.09714	21.0
144.09579	21.0
145.10095	30.0
147.11528	33.0
149.06461	39.0
149.13062	55.0
153.09459	17.0
155.06633	39.0
156.11337	24.0
157.09373	29.0
159.11624	52.0
159.14964	11.0
161.1331	25.0
163.14529	46.0
167.09221	19.0
170.10809	28.0
171.12477	23.0
172.12567	28.0
173.13467	47.0
175.14937	48.0
180.10825	21.0
181.1176	13.0
182.10576	24.0
189.12653	18.0
199.14149	38.0
201.16212	113.0
203.13298	18.0
205.10332	29.0
206.17494	17.0
210.21378	29.0
211.02856	34.0
216.14365	26.0
218.09445	19.0
219.13741	31.0
221.14986	32.0
223.15448	21.0
225.22014	25.0
226.2464	24.0
229.15297	17.0
229.20074	24.0
231.17551	16.0
232.17401	26.0
233.05042	18.0
233.15141	20.0
235.16814	39.0
242.66982	33.0
243.13861	29.0
244.17543	32.0
245.64622	31.0
246.08731	36.0
247.15584	27.0
249.18597	22.0
251.1801	27.0
253.12605	21.0
254.6483	34.0
259.66943	35.0
261.16196	28.0
262.10876	19.0
262.18802	25.0
263.13318	28.0
263.19769	20.0
269.68591	26.0
273.0993	31.0
274.20148	28.0
275.16879	20.0
281.22336	22.0
281.57831	19.0
282.15936	29.0
283.19629	18.0
283.24524	77.0
284.24219	36.0
285.57245	23.0
286.56073	14.0
288.1864	30.0
292.66733	57.0
293.1756	48.0
297.20248	25.0
299.19528	22.0
301.67273	27.0
304.19	26.0
307.2421	52.0
309.69803	16.0
311.68387	23.0
313.11664	24.0
313.19116	34.0
322.18561	52.0
322.8996	30.0
323.19168	35.0
324.28818	17.0
325.25833	55.0
327.17709	22.0
327.26532	20.0
328.20715	28.0
328.89877	53.0
330.57986	36.0
334.59064	35.0
334.73795	22.0
335.24307	17.0
339.16281	12.0
341.1308	15.0
341.21951	11.0
341.25739	32.0
341.32297	21.0
342.06119	18.0
342.90472	16.0
343.13196	25.0
343.26086	607.0
344.26923	99.0
345.28391	33.0
373.15378	24.0
374.23706	21.0
376.09875	16.0
383.17157	18.0
396.33533	21.0
397.32993	16.0
405.73285	19.0
411.26984	20.0
412.29013	17.0
457.21582	16.0
464.25241	14.0
485.44089	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZC
PEPMASS=343.26265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0216; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZC
SCANS=462
ADDUCT=[M+H]+
EXACTMASS=342.25535016235
FORMULA=N/A
SPLASH=splash10-0006-2966000000-b7233daa6530295ddb2f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.20239	2250.2
79.0548	3625.5
81.07048	20637.6
82.06586	3706.6
83.08605	7575.4
86.10786	2309.0
93.0703	13265.0
95.08614	22604.2
96.08104	2476.7
100.52612	2304.6
105.07026	9570.0
106.08159	2509.3
107.08604	18326.4
109.10166	16994.2
119.08588	13860.5
121.10143	21323.7
123.11729	5021.2
131.08617	3502.8
133.10143	15847.4
135.0802	4791.1
135.11702	29738.8
139.07545	3458.4
145.1015	5127.3
147.11685	23147.3
149.09584	2507.5
149.13246	20607.9
153.0907	3866.5
159.11687	8222.5
161.13263	17556.6
161.66716	2492.0
163.11151	4680.6
163.14795	15573.7
167.10661	4008.8
171.1167	6728.7
173.13258	12089.5
175.14778	12787.7
177.16435	5503.3
179.10698	4421.6
181.12206	6986.7
185.13341	5727.5
187.14848	10690.6
189.16379	6167.7
193.12263	6930.0
195.13803	2872.7
197.13292	5157.1
199.14806	2783.1
199.96837	2253.3
201.16397	13609.9
202.08344	6995.1
203.17841	4422.7
207.13828	8354.5
211.14877	3850.2
215.14389	5006.2
215.17963	20124.1
221.15375	5797.8
229.15926	2952.1
233.15343	19758.5
235.16881	4795.6
237.40819	2340.1
237.49159	2435.4
243.17435	3145.9
247.16908	18523.2
249.18613	3164.1
261.18494	9632.6
261.23059	2444.0
264.26846	6815.6
265.19638	3046.5
265.27194	54986.6
279.12552	6128.6
281.22531	3328.2
283.2421	19493.6
283.28186	10088.1
284.29474	4335.9
297.138	3301.4
302.25952	2782.5
302.30066	8652.3
307.24133	14384.8
325.15533	4417.3
325.25381	22245.4
325.29019	4834.9
343.2634	146173.5
343.37613	34212.8
356.92447	2531.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZD
PEPMASS=343.262679
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0216; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZD
SCANS=463
ADDUCT=[M+H]+
EXACTMASS=342.25537879
FORMULA=N/A
SPLASH=splash10-0006-0869000000-c5dbdccb6b06fe041ed9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.10149	24.0
87.02633	24.0
95.08407	32.0
98.98405	23.0
105.06593	21.0
109.10158	36.0
111.07804	30.0
111.11691	20.0
115.04285	20.0
115.07526	24.0
117.06665	32.0
119.08248	60.0
121.10236	51.0
122.31039	36.0
123.1181	25.0
133.09991	17.0
135.11589	236.0
141.06677	21.0
145.10126	41.0
147.11447	104.0
148.11662	28.0
149.10033	26.0
149.12935	42.0
150.09619	20.0
156.08983	25.0
159.11403	19.0
161.09908	26.0
161.13219	46.0
162.09613	16.0
163.07304	22.0
163.10985	19.0
163.1449	168.0
165.08649	22.0
167.08417	18.0
175.06898	16.0
175.1181	18.0
175.14873	67.0
177.12292	24.0
180.10152	16.0
181.11922	92.0
181.51469	28.0
189.16229	22.0
190.13318	24.0
193.12256	53.0
199.14931	25.0
201.09154	26.0
202.13184	26.0
204.1779	23.0
207.12816	22.0
207.17871	22.0
211.14803	21.0
214.01903	31.0
215.13503	12.0
215.17761	40.0
219.06813	30.0
225.1671	18.0
225.20418	20.0
229.15945	24.0
229.19518	17.0
230.15883	31.0
231.1713	13.0
233.1468	25.0
235.16989	27.0
236.16803	19.0
238.16444	23.0
243.1425	19.0
243.17319	22.0
243.21407	18.0
247.07069	28.0
247.17273	71.0
249.18849	12.0
251.17903	14.0
255.1165	36.0
255.20114	19.0
261.17734	39.0
265.15244	20.0
265.194	17.0
267.20374	19.0
268.12189	20.0
271.11887	30.0
273.17807	16.0
276.2084	21.0
277.21158	44.0
281.02264	24.0
281.22958	29.0
283.23853	71.0
284.20377	24.0
284.24393	21.0
285.20483	28.0
301.20648	18.0
302.18106	17.0
302.62601	24.0
305.224	15.0
307.24545	32.0
308.24475	20.0
311.2374	16.0
323.18494	20.0
325.21741	37.0
325.25256	73.0
325.72263	19.0
326.24725	30.0
326.27313	29.0
327.07217	18.0
341.03998	16.0
341.23019	27.0
341.28473	25.0
342.14545	30.0
343.26074	842.0
344.26736	240.0
344.30823	15.0
344.4971	13.0
345.26935	15.0
346.27197	19.0
347.72308	12.0
361.2811	15.0
387.18503	25.0
457.2699	19.0
470.22137	13.0
581.09851	17.0
683.33337	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZE
PEPMASS=343.262641
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0217; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZE
SCANS=464
ADDUCT=[M+H]+
EXACTMASS=342.25534065
FORMULA=N/A
SPLASH=splash10-0006-1459000000-21faf43e124f630097a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07055	51.0
85.02642	127.0
105.0339	30.0
120.00459	39.0
121.09697	30.0
126.08709	27.0
129.08145	29.0
133.0972	27.0
135.11389	22.0
139.99001	29.0
144.10493	23.0
147.11469	24.0
148.11807	22.0
159.11461	13.0
161.12849	41.0
163.07593	25.0
163.14635	16.0
175.14613	19.0
175.98003	22.0
176.05029	19.0
181.12073	27.0
181.1586	21.0
183.17213	20.0
185.12997	26.0
192.87415	28.0
193.12378	29.0
197.13014	38.0
215.1779	32.0
217.18291	22.0
226.16557	26.0
233.14941	15.0
239.90073	20.0
240.22588	21.0
253.18785	24.0
254.14418	33.0
258.10175	22.0
261.18665	26.0
261.6619	24.0
263.98938	21.0
264.67853	30.0
267.91614	16.0
270.10568	30.0
271.04871	20.0
274.6651	45.0
282.13156	29.0
282.27487	27.0
282.63007	25.0
283.05368	24.0
283.24292	37.0
283.65488	26.0
285.20386	81.0
286.20627	16.0
290.1741	42.0
291.58075	31.0
292.67456	25.0
299.27859	30.0
304.90576	17.0
305.11414	18.0
307.24265	18.0
308.87802	18.0
313.68137	20.0
319.17542	17.0
323.24963	32.0
325.17841	22.0
325.24609	43.0
326.24536	38.0
341.07645	19.0
341.17035	55.0
341.24484	47.0
342.20178	30.0
342.25531	39.0
343.25934	196.0
344.18771	27.0
344.22794	26.0
344.27994	467.0
345.14896	14.0
345.23672	23.0
345.27704	94.0
371.13144	35.0
384.24847	13.0
414.10263	15.0
475.08453	29.0
550.44489	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZF
PEPMASS=343.26266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0216; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZF
SCANS=465
ADDUCT=[M+H]+
EXACTMASS=342.25536040000003
FORMULA=N/A
SPLASH=splash10-0006-0749000000-a6d6645e67346cf41a10
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06925	16.0
83.0873	20.0
87.02604	22.0
92.05695	20.0
92.48847	38.0
93.07012	111.0
95.08529	78.0
105.06924	55.0
107.0661	26.0
107.08803	39.0
111.08166	21.0
117.07359	44.0
119.08276	64.0
119.81915	19.0
121.10089	159.0
123.04391	29.0
123.06989	34.0
123.11275	20.0
129.10373	19.0
131.08734	41.0
133.07626	19.0
133.10152	105.0
135.07758	25.0
135.11685	180.0
135.59348	27.0
136.12848	37.0
137.10228	21.0
137.13518	29.0
141.06995	21.0
141.82454	34.0
143.08698	22.0
144.09782	28.0
145.09935	55.0
147.11731	175.0
147.168	11.0
149.09047	27.0
149.13158	217.0
153.08807	41.0
157.10529	23.0
159.08598	16.0
159.11545	31.0
161.06149	26.0
161.08809	23.0
161.13181	225.0
162.13255	69.0
163.09485	22.0
163.11331	24.0
163.14897	95.0
164.14899	21.0
167.10583	49.0
171.08308	26.0
171.11682	78.0
173.1306	103.0
174.13336	45.0
175.10956	19.0
175.14656	187.0
176.11725	26.0
176.14891	22.0
177.1636	56.0
178.13098	19.0
179.1057	16.0
179.17116	26.0
180.61865	37.0
181.12242	107.0
182.12746	24.0
185.08038	21.0
185.13203	71.0
186.13159	16.0
187.10936	23.0
187.14951	61.0
188.14839	37.0
189.12718	52.0
191.17911	27.0
192.97708	34.0
193.12254	64.0
195.14001	40.0
196.1328	26.0
196.9118	17.0
197.13602	21.0
199.15097	26.0
201.12195	35.0
201.16556	131.0
202.16832	70.0
203.14177	24.0
205.12347	21.0
207.1389	70.0
209.12418	13.0
209.59984	26.0
211.14706	65.0
213.12761	22.0
215.14308	71.0
215.17999	166.0
216.14664	19.0
217.19681	16.0
219.13686	21.0
221.15628	43.0
223.16872	26.0
225.14594	26.0
226.1665	21.0
229.15689	72.0
229.19865	24.0
232.22159	14.0
233.15469	99.0
235.17584	28.0
239.17494	20.0
243.03215	19.0
243.09277	19.0
243.13945	50.0
243.17424	60.0
247.13403	22.0
247.17026	68.0
249.19188	71.0
250.22154	17.0
257.22388	19.0
261.12061	16.0
261.19131	91.0
266.2009	19.0
277.10172	36.0
279.22629	16.0
281.15857	47.0
281.23059	69.0
282.23126	19.0
283.24261	167.0
284.20624	21.0
284.24203	51.0
285.13828	29.0
285.20724	24.0
287.16055	23.0
292.28549	23.0
297.2356	23.0
299.23932	18.0
301.11557	13.0
302.64249	45.0
305.22305	24.0
307.23953	117.0
308.22476	18.0
308.24725	32.0
309.71219	16.0
311.25598	24.0
313.17139	28.0
319.19998	14.0
323.16721	22.0
323.20413	24.0
325.0549	31.0
325.25003	475.0
326.17169	19.0
326.2001	18.0
326.25833	75.0
327.18192	34.0
327.26953	42.0
328.27039	27.0
337.68997	38.0
341.19193	24.0
341.21185	34.0
341.26132	46.0
342.11655	27.0
342.32336	33.0
342.68021	17.0
342.80316	18.0
342.91354	21.0
343.26318	1943.0
343.63226	15.0
343.77002	21.0
344.17172	19.0
344.18994	25.0
344.26706	481.0
344.4487	11.0
345.26556	69.0
346.22842	32.0
346.43823	17.0
353.66315	24.0
361.26846	20.0
388.69559	28.0
531.12097	15.0
543.2738	21.0
567.27563	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZG
PEPMASS=343.262647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0217; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZG
SCANS=466
ADDUCT=[M+H]+
EXACTMASS=342.25534684
FORMULA=N/A
SPLASH=splash10-0006-0649000000-3bbda097dccba020e92d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05556	32.0
81.06952	60.0
89.18188	11.0
93.07123	25.0
95.08668	31.0
97.06357	48.0
99.08061	20.0
102.62877	23.0
105.0703	65.0
107.08538	67.0
108.08643	22.0
109.06792	19.0
109.10247	48.0
110.10389	20.0
115.05077	43.0
119.08603	69.0
121.09988	170.0
125.05912	21.0
133.09906	27.0
134.10275	32.0
135.11649	68.0
138.04816	25.0
142.15486	31.0
143.07875	22.0
145.10089	64.0
147.11646	63.0
149.13377	80.0
151.07281	13.0
156.08528	39.0
157.09949	16.0
159.11934	87.0
161.13026	236.0
162.1356	18.0
163.07037	24.0
163.1106	19.0
163.14963	141.0
167.1151	19.0
173.07173	16.0
173.13058	29.0
174.13547	27.0
175.11722	44.0
175.14854	63.0
176.11662	25.0
177.16716	35.0
179.10518	41.0
181.12418	52.0
185.13368	36.0
189.12502	12.0
191.10762	25.0
191.14574	23.0
191.17482	22.0
193.12698	25.0
197.13728	23.0
198.1913	29.0
201.12885	49.0
201.16367	74.0
203.06789	17.0
203.14151	14.0
203.19009	20.0
203.53902	13.0
207.13286	43.0
213.16368	45.0
214.66975	34.0
215.0484	22.0
215.17821	74.0
217.1848	22.0
217.20941	27.0
223.1673	33.0
227.17569	21.0
229.16096	28.0
229.19943	40.0
230.19193	22.0
231.17186	28.0
233.153	99.0
236.17178	22.0
236.95731	14.0
239.1537	20.0
241.18954	45.0
243.17294	23.0
247.17081	77.0
248.17355	30.0
249.18671	83.0
255.17859	19.0
255.20906	24.0
256.21918	18.0
259.16623	21.0
267.20758	34.0
275.19965	42.0
280.23492	24.0
281.23087	44.0
282.16901	29.0
283.09845	19.0
283.24072	70.0
284.24277	14.0
285.24921	21.0
287.2088	25.0
297.16656	15.0
297.26416	29.0
307.21805	29.0
307.24228	41.0
322.08832	16.0
325.25348	267.0
326.25903	78.0
328.26602	24.0
334.69177	20.0
341.1286	18.0
341.18787	31.0
342.13461	12.0
343.2052	39.0
343.2623	1707.0
344.26608	454.0
344.96228	15.0
345.15555	20.0
345.272	58.0
346.24939	21.0
355.12238	26.0
357.26447	16.0
384.29611	28.0
458.24472	21.0
535.27722	23.0
537.16003	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZH
PEPMASS=343.262674
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0216; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZH
SCANS=467
ADDUCT=[M+H]+
EXACTMASS=342.25537387
FORMULA=N/A
SPLASH=splash10-0006-0449000000-78681cb0259921a280dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.0687	63.0
85.02782	20.0
97.10168	24.0
108.08736	32.0
109.0855	30.0
109.10247	33.0
110.103	31.0
119.08298	26.0
121.09885	15.0
123.11311	38.0
129.06662	22.0
131.08974	35.0
133.10469	28.0
135.08006	34.0
140.98466	27.0
141.08765	15.0
147.11624	52.0
153.08582	19.0
157.09694	28.0
163.07712	23.0
163.14565	30.0
173.13182	18.0
175.15274	34.0
177.12958	35.0
177.16068	29.0
179.46921	14.0
181.12047	56.0
183.14131	21.0
185.04063	22.0
185.13757	21.0
189.09213	23.0
189.16447	17.0
193.10381	20.0
199.1105	25.0
201.15771	36.0
202.04071	22.0
205.15665	29.0
205.96277	34.0
206.12135	34.0
209.16602	31.0
215.14226	30.0
215.17763	24.0
221.15971	24.0
229.1953	17.0
230.16145	19.0
233.15755	21.0
247.16809	24.0
250.18298	23.0
251.17628	16.0
257.97931	25.0
258.01706	28.0
262.07022	32.0
262.86984	25.0
265.01169	23.0
268.14529	35.0
275.47418	21.0
281.22565	14.0
281.27161	25.0
282.12704	26.0
282.23135	28.0
283.24478	54.0
288.10223	37.0
289.18027	16.0
295.19321	18.0
296.07047	19.0
299.12244	38.0
299.15942	18.0
300.85483	24.0
303.22614	22.0
307.24142	39.0
313.18729	30.0
313.45895	33.0
317.3721	18.0
317.92487	21.0
325.2569	113.0
329.21521	22.0
341.1767	32.0
341.26517	63.0
342.13455	42.0
342.2435	33.0
342.28046	24.0
343.09329	11.0
343.2605	704.0
344.2709	390.0
345.17203	24.0
345.27588	34.0
345.3093	16.0
345.6412	30.0
360.87558	28.0
375.07016	18.0
397.09769	17.0
446.24066	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZI
PEPMASS=343.263537
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0208; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZI
SCANS=468
ADDUCT=[M+H]+
EXACTMASS=342.25623663
FORMULA=N/A
SPLASH=splash10-00du-0931000000-a589f711d3c0d8cd26a1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05464	125.0
81.07001	93.0
83.08697	114.0
91.05443	98.0
93.0705	350.0
95.08553	273.0
105.0703	510.0
107.08508	631.0
109.10036	216.0
119.08459	483.0
120.08676	131.0
121.10132	596.0
123.11383	112.0
129.06737	87.0
131.08627	183.0
133.10049	604.0
135.07967	120.0
135.11581	527.0
143.08549	264.0
144.08911	81.0
145.10007	471.0
146.10378	83.0
147.11662	785.0
148.12193	95.0
149.0946	84.0
149.13258	265.0
151.06546	79.0
156.09174	96.0
157.10229	392.0
159.11617	278.0
161.13206	453.0
163.10861	89.0
163.14656	202.0
167.10728	100.0
169.10201	186.0
170.10797	89.0
171.11607	584.0
172.12283	144.0
173.1333	676.0
174.13628	89.0
175.14848	269.0
179.10753	211.0
181.12543	92.0
183.11971	128.0
185.13229	263.0
186.13591	90.0
187.14682	582.0
188.14615	111.0
189.12701	82.0
189.16304	312.0
193.12373	214.0
195.13853	86.0
197.13722	122.0
198.13484	89.0
199.14752	406.0
200.15187	140.0
201.16383	181.0
203.14336	109.0
211.14827	132.0
213.12634	184.0
213.16266	334.0
214.16846	105.0
215.17944	301.0
216.1833	115.0
225.16135	143.0
227.14192	112.0
227.17874	98.0
229.16641	84.0
231.13791	194.0
233.15137	282.0
239.1806	195.0
241.16014	129.0
245.15511	114.0
247.17033	321.0
249.18361	181.0
254.20038	128.0
255.20766	94.0
257.08347	78.0
259.16916	136.0
261.18567	76.0
273.18311	107.0
279.20987	127.0
281.18909	108.0
281.22699	461.0
282.23135	114.0
283.2435	282.0
307.24442	158.0
325.25314	95.0
341.19446	85.0
341.24893	870.0
342.25247	248.0
343.2623	670.0
344.26749	89.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZJ
PEPMASS=343.26268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0216; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZJ
SCANS=469
ADDUCT=[M+H]+
EXACTMASS=342.255380053711
FORMULA=N/A
SPLASH=splash10-01po-2953000000-f2e6b511ca0e79ea3aba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05487	231.8
55.05439	132.8
57.03408	194.7
67.15456	72.6
71.08682	264.7
74.47321	87.2
77.03703	30.0
78.03028	13.2
79.05408	132.1
81.06992	1274.4
81.10306	34.0
83.08592	501.9
83.46208	20.1
84.90475	19.2
86.05934	247.1
87.06207	41.3
91.05404	215.9
91.08322	8.2
92.99852	56.0
93.06947	268.3
95.0474	50.0
95.08548	503.3
97.06492	68.3
97.09943	53.3
99.04292	231.8
105.0331	1005.9
105.06908	378.1
105.32992	13.2
105.69405	131.6
106.07537	180.7
106.12737	5.0
107.04347	142.3
107.0843	765.2
107.33291	34.0
108.0903	105.7
109.06212	76.2
109.10125	722.3
109.34333	14.1
109.37358	49.4
109.65314	24.4
110.6713	24.2
111.11807	204.0
117.03203	159.4
117.06849	60.3
118.07354	27.9
119.08466	435.7
119.401	14.0
119.47321	21.6
120.08984	30.6
121.04947	190.0
121.10159	378.5
121.44139	59.7
121.57684	14.5
127.07083	25.3
131.04942	73.1
133.1003	627.0
135.08189	194.6
135.11664	1181.4
135.73575	10.2
136.12097	314.3
137.13132	328.2
137.17332	18.0
140.0728	23.4
141.06891	204.8
141.11603	6.0
143.05446	66.1
143.08281	165.6
145.0994	498.0
146.10486	116.5
147.07784	137.8
147.11574	733.1
147.17007	8.1
147.3343	9.4
147.69789	35.8
148.12036	10.1
149.13208	620.1
149.18459	7.1
149.67505	105.1
151.11018	20.3
151.1393	50.0
153.09009	28.0
159.04597	178.2
159.08009	62.2
159.15355	67.2
161.09398	43.5
161.13226	1561.4
161.20866	14.1
162.05313	38.2
163.07353	1106.1
163.11052	156.9
163.14651	919.0
163.1915	17.6
163.21457	20.4
163.38834	26.3
165.12834	186.9
167.10385	74.1
167.50694	60.6
167.54033	6.0
171.11826	69.0
173.13025	450.6
173.29741	18.4
173.62852	28.9
174.3869	50.0
174.97099	65.2
175.07487	140.8
175.10989	65.3
175.14565	739.9
175.90564	29.0
177.09149	64.8
177.12595	310.1
177.16243	274.9
177.2291	19.9
177.44489	48.0
179.10764	192.1
179.14452	70.0
180.10451	14.1
181.1201	652.5
181.63847	31.1
183.02986	146.8
184.12035	132.1
184.16406	7.2
185.09496	38.2
185.13185	51.4
186.99771	68.4
187.14583	233.2
189.16832	100.1
191.13795	62.2
193.1208	815.8
193.16255	27.0
193.4381	16.0
194.45522	14.5
197.13062	182.4
199.14848	266.9
199.20367	12.6
201.12952	50.7
201.16295	1676.3
201.22948	17.1
201.78897	35.8
202.16853	146.0
203.18039	374.8
205.0834	119.9
205.12163	92.8
207.13512	190.0
209.14879	82.6
209.80441	23.5
211.14204	30.2
213.08597	51.4
213.12796	127.1
213.19728	5.0
215.10181	141.7
215.14206	256.4
215.17931	897.1
215.25201	10.0
215.37614	32.3
216.14236	23.0
217.19858	98.1
221.12488	32.4
221.15421	279.4
222.15515	19.0
223.2088	51.1
225.16324	225.1
225.19376	83.7
227.17924	188.6
227.43681	34.3
229.15771	232.9
231.17497	30.3
232.37746	11.0
232.91937	65.1
233.12044	41.2
233.15176	602.9
233.21581	5.0
233.42828	13.0
234.15697	77.0
235.1666	148.7
237.98853	110.5
240.22664	78.5
243.17111	60.0
243.21158	208.4
244.17557	35.5
245.18391	61.6
247.16917	556.2
247.19629	136.1
249.18671	294.8
249.26956	5.3
249.85963	19.1
251.18179	19.3
251.8652	49.2
254.87083	75.9
256.21555	38.0
257.17993	36.8
259.16428	89.9
259.20905	6.3
261.18149	159.2
261.2218	21.7
261.45828	27.4
263.17041	14.7
264.79678	219.4
264.85397	10.2
265.2157	210.0
265.2673	8.1
266.81573	14.0
267.20746	59.1
267.79749	35.6
268.10104	32.7
269.81906	85.2
271.6163	72.8
272.0303	35.8
275.19925	327.1
276.20135	35.5
281.10666	13.4
281.22324	39.0
283.20367	41.2
283.24008	1087.8
283.95361	10.1
287.19733	125.0
289.11401	93.8
289.18872	23.8
289.21078	256.0
289.28726	6.0
296.43454	47.1
297.25696	132.1
304.10669	24.7
306.72638	20.9
307.17188	14.3
307.241	601.8
307.33423	5.0
307.79163	19.0
307.82831	23.8
308.18692	13.9
308.24356	55.3
310.78992	15.1
311.87448	27.0
312.02634	167.2
312.08289	19.0
325.17599	76.2
325.25079	916.4
325.4696	44.1
326.24908	182.4
326.30606	68.7
327.32544	26.5
331.6608	33.6
333.10599	72.4
342.72089	38.8
343.03589	67.7
343.12488	178.8
343.18875	441.0
343.26028	4369.8
343.51788	19.3
343.66888	29.2
343.75613	11.1
344.00763	23.2
344.0657	31.9
344.1947	40.1
344.23059	344.5
344.26541	359.1
344.49866	37.2
344.52994	23.4
345.38901	13.4
347.50647	28.5
354.04114	185.9
357.27924	29.4
373.58856	28.5
553.05243	16.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZK
PEPMASS=343.26268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0216; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZK
SCANS=470
ADDUCT=[M+H]+
EXACTMASS=342.255380053711
FORMULA=N/A
SPLASH=splash10-01pp-2953000000-e53675a1d811d95b23b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
32.75014	23.0
41.03803	109.9
41.13579	13.2
43.0171	42.5
55.04587	139.2
55.3425	16.0
57.0346	175.0
57.07178	193.0
57.09198	13.1
67.05521	595.7
67.08558	27.2
69.06944	173.2
71.04971	23.2
72.08688	78.6
79.0557	187.0
81.06971	931.6
81.10443	27.9
81.11634	8.9
81.51066	8.3
82.07356	173.5
82.10182	15.0
83.08488	279.3
83.21169	21.0
84.08705	124.9
86.05879	119.2
86.09765	37.0
87.04237	75.0
87.06101	41.5
92.9978	79.6
93.06949	747.0
93.10475	20.3
95.08501	795.2
99.07945	54.0
104.02208	21.0
105.0321	619.2
105.06866	280.1
107.08436	305.0
107.12346	10.3
107.23892	12.6
108.08858	58.2
108.45058	50.0
109.09996	1206.6
109.14791	13.2
112.79958	22.2
115.07584	122.1
116.96631	77.0
117.06836	58.1
119.08469	484.1
120.0455	223.1
120.06786	25.2
121.10056	500.5
121.42146	14.0
121.50769	52.0
123.11697	360.8
123.16932	5.0
125.05786	125.3
125.09492	5.0
126.06162	95.9
127.07093	10.5
131.0844	277.2
131.12059	8.1
133.08	92.4
133.10046	349.3
133.14296	7.1
133.3279	15.0
133.83835	6.0
135.11714	836.1
137.1308	205.0
143.08244	101.8
143.11057	9.1
145.10207	360.0
147.11554	1145.1
149.0948	158.7
149.13216	932.3
149.18025	27.0
154.35583	30.8
155.08514	82.2
157.10057	279.6
159.11491	485.9
160.11574	78.7
161.13228	1204.6
161.54417	6.1
161.92909	23.0
163.0739	1376.3
163.10864	203.1
163.14767	749.3
163.19647	28.2
163.34782	27.2
163.61061	9.0
164.07423	32.0
164.14998	157.6
164.30078	34.3
165.12579	103.0
165.15457	16.1
165.18011	7.1
167.10597	596.2
167.15698	10.0
169.10066	26.1
171.11588	264.7
171.16022	14.1
171.67319	18.3
172.02151	6.1
173.05873	140.7
173.13115	214.0
174.326	13.3
175.1144	197.7
175.14651	220.9
176.14975	161.1
176.22388	5.0
177.08429	55.8
177.1279	88.0
177.51428	23.3
179.10445	213.9
180.10509	67.8
181.12079	706.8
181.17999	22.0
181.34798	23.1
182.1214	31.3
183.11804	52.1
184.11742	24.4
185.13383	299.9
185.18248	9.4
187.11168	133.1
187.14642	281.5
189.12631	87.8
189.16411	633.6
189.20439	22.5
189.23148	5.5
189.44522	7.3
191.1394	150.5
193.11913	425.2
193.19626	6.0
195.11577	236.3
195.18309	5.0
196.98196	133.0
197.13219	160.1
199.14767	239.8
199.92915	18.1
200.97922	92.5
201.12376	52.0
201.16263	1366.9
201.68318	47.5
202.08713	54.2
203.17909	265.1
207.13615	315.4
207.20264	5.2
209.15257	245.9
213.12619	39.3
213.16534	130.6
215.13118	40.0
215.17805	436.3
215.65173	23.2
217.1562	26.3
217.19215	54.9
219.13882	77.1
221.12306	182.6
221.14723	291.1
221.1972	5.0
222.16225	19.0
223.10526	47.0
223.63475	9.1
224.17593	10.1
225.15594	37.3
226.88638	18.2
227.18098	353.0
227.23749	15.0
228.22958	34.5
229.15591	282.0
229.19553	105.4
229.32964	45.2
230.15742	60.2
232.10788	16.1
233.15187	758.4
233.47231	29.4
234.83311	25.0
235.16573	241.2
237.9823	31.4
240.2339	167.3
240.33261	57.0
241.07867	64.2
241.18425	41.1
243.17139	90.1
243.2019	84.5
247.16705	898.0
248.81776	22.3
249.18163	69.9
250.18475	125.2
251.16908	39.1
252.1817	137.0
255.20906	48.8
257.18643	125.7
257.224	16.3
258.23273	18.6
261.13708	67.2
261.18396	808.2
262.18491	52.2
262.57233	13.1
264.80356	94.2
265.18985	105.7
265.99838	10.0
266.19684	21.0
267.20428	110.1
268.80179	35.1
272.20407	65.5
275.19943	234.8
278.05963	32.1
278.43665	14.1
279.19159	78.0
280.04037	176.3
280.19012	87.9
282.61322	31.4
283.18161	58.1
283.24146	1006.7
283.80447	43.2
284.29984	115.1
287.20892	7.0
289.21915	24.4
290.06854	5.1
290.21884	68.8
296.13553	81.3
297.258	125.6
302.13412	73.7
307.17569	17.4
307.23837	645.3
307.49783	19.2
308.20102	127.5
308.23428	141.8
308.30344	7.2
310.88687	69.0
311.13416	54.1
311.80057	150.1
311.8923	11.1
312.18146	42.3
317.03589	30.2
323.23309	36.2
325.20618	72.9
325.25116	825.0
325.31836	23.3
326.21982	147.7
339.58255	22.7
343.09821	11.3
343.13239	61.7
343.25949	3685.2
343.36285	7.0
343.64001	11.1
343.91083	19.0
344.18787	181.7
344.22824	176.5
344.26593	370.1
344.78873	16.6
345.1958	26.3
472.19833	15.8
507.56131	26.9
525.57141	53.4
591.24414	44.3
740.56531	28.6
1125.27014	102.9
1167.67883	88.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZL
PEPMASS=343.262787
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0215; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZL
SCANS=471
ADDUCT=[M+H]+
EXACTMASS=342.255486865234
FORMULA=N/A
SPLASH=splash10-0006-5913000000-641d4268dd73bd5dc8c7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05471	14709.3
57.02237	5718.7
62.37035	5993.8
67.05473	50358.8
69.07018	16114.8
79.05482	30780.2
80.74039	5924.0
81.0703	59283.8
83.08575	17067.9
83.45943	6921.7
91.05437	21718.1
93.07014	49929.7
95.04998	6301.1
95.08071	4868.5
95.08594	60252.3
97.06485	6126.3
105.07002	49491.1
107.08582	55474.4
109.10128	34631.5
117.07005	6176.0
119.08563	51740.8
121.10125	49141.2
123.11674	9088.1
129.06979	6598.6
131.08551	15042.6
133.10136	36009.2
135.11659	41377.9
145.09583	18969.3
147.11183	34961.7
149.12148	21917.5
151.06424	6222.6
157.09187	9873.8
159.10733	16941.3
161.1232	27839.3
163.1033	5446.2
163.13869	11352.0
167.09825	6700.5
171.10867	16412.6
173.1272	25073.5
175.14259	12375.8
177.15933	6464.4
187.14499	16027.3
189.16051	7323.2
193.12238	7419.9
199.14821	8627.4
201.16396	16441.7
207.13745	9921.5
215.14206	9659.8
215.17859	17437.8
219.41635	6380.7
221.15236	9179.5
225.16409	6327.1
233.15306	16043.8
247.16959	12915.6
261.18503	13911.7
283.24118	13783.1
307.242	11516.1
325.25177	22938.5
343.22507	12259.4
343.26266	175849.0
344.26773	12447.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZM
PEPMASS=343.263188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZM
SCANS=472
ADDUCT=[M+H]+
EXACTMASS=342.255888229491
FORMULA=N/A
SPLASH=splash10-0006-4923000000-8e22fe1ae1a88eebce6c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03857	2428.2
53.03894	5086.6
53.0393	6853.5
53.03967	6320.1
53.04004	3892.3
53.0404	1431.7
55.01757	1929.3
55.01796	4153.7
55.01835	5785.7
55.01874	5629.3
55.01912	3811.0
55.01951	1645.7
55.05217	30.7
55.05256	2676.6
55.05295	3229.9
55.05334	4522.7
55.05372	8477.9
55.05411	23471.6
55.0545	48497.4
55.05489	75280.5
55.05527	76741.9
55.05566	48880.1
55.05605	22227.0
55.05643	3387.6
57.06936	1212.7
57.06977	3377.3
57.07018	5891.1
57.07058	7130.4
57.071	6223.0
57.0714	3857.1
57.07181	1584.1
61.01026	2287.7
61.01071	5187.8
61.01117	7403.3
61.01162	7290.4
61.01207	5002.1
61.01252	2306.9
61.02789	909.8
61.02834	2912.7
61.02879	4640.1
61.02925	4762.7
61.0297	3199.0
61.03015	1224.4
64.18048	2468.6
64.18097	3366.1
64.18146	3506.5
64.18195	2883.6
64.18243	1847.0
65.03788	779.1
65.03838	2705.3
65.03887	4843.5
65.03938	5767.4
65.03987	4815.5
65.04037	2749.0
65.04086	993.5
67.05115	5618.6
67.05167	5244.6
67.05239	9899.8
67.05291	18742.9
67.05343	43745.7
67.05396	116264.2
67.05447	199768.7
67.05499	266230.0
67.05551	214233.8
67.05604	124772.9
67.05656	38832.5
67.05708	1705.3
67.88622	2255.9
67.88674	15208.5
67.88728	20415.9
67.8878	15748.0
67.88834	4009.5
67.89046	19607.5
67.89099	39936.5
67.89152	50001.0
67.89205	38766.7
67.89258	25650.3
67.89311	3186.0
67.89364	340.2
69.03191	1125.7
69.03246	2839.6
69.033	8640.9
69.03355	15340.3
69.0341	20239.2
69.03464	15523.4
69.03518	8638.1
69.03572	1896.1
69.06803	2367.7
69.06857	6376.3
69.06912	18591.9
69.06966	45252.3
69.07021	75128.6
69.07076	90367.3
69.0713	65211.7
69.07184	35479.3
69.07239	8455.3
70.23254	1856.4
70.23309	2886.8
70.23366	3170.6
70.23421	2526.6
70.23477	1359.9
71.04779	1112.7
71.04836	3303.1
71.04893	6637.4
71.04949	13036.1
71.05006	12926.2
71.05063	6777.4
71.05119	3537.5
71.05177	1344.9
71.08472	2159.7
71.08528	4844.4
71.08585	7104.7
71.08642	7301.9
71.08699	5347.6
71.08755	2666.5
71.08813	776.9
73.97357	1426.5
73.97417	2686.6
73.97478	3260.3
73.97538	2738.3
73.97598	1530.7
77.03769	1653.4
77.03833	3358.4
77.03897	4818.4
77.03961	5027.6
77.04025	3786.3
77.04089	1906.6
79.04942	208.7
79.05009	3463.0
79.05076	3568.0
79.05142	4191.7
79.05209	5887.2
79.05276	14831.1
79.05343	44741.0
79.05409	81696.4
79.05476	115024.5
79.05543	98818.0
79.05609	59023.3
79.05676	21806.5
79.05743	3555.8
79.05809	62.5
81.06468	624.0
81.06538	2883.3
81.06607	4662.5
81.06676	10424.9
81.06745	16333.7
81.06815	37975.5
81.06884	111819.6
81.06953	224349.7
81.07022	344181.8
81.07092	344817.0
81.0716	221080.0
81.0723	104086.1
81.07299	22905.6
81.07368	2152.1
81.07422	3828.7
81.07491	5230.8
81.0756	3207.2
83.0479	2049.7
83.04862	4466.6
83.04934	6510.3
83.05006	6679.1
83.05077	4923.4
83.05149	2548.7
83.08092	1403.2
83.08164	5422.5
83.08236	3442.4
83.08326	6787.1
83.08398	17227.2
83.0847	47497.9
83.08542	82320.8
83.08614	110153.0
83.08685	89491.7
83.08757	52539.5
83.08829	17450.6
83.08901	2369.1
85.06255	1944.8
85.06329	5228.1
85.06403	12965.0
85.06478	21164.5
85.06552	24373.2
85.06627	16993.4
85.06701	8777.4
85.06776	1684.9
85.8137	1473.6
85.81445	2812.1
85.8152	3499.9
85.81596	3118.9
85.81671	1961.8
86.09482	1330.5
86.09557	3176.5
86.09634	4618.5
86.09709	4537.8
86.09785	2934.6
86.09861	1051.2
87.0237	1438.0
87.02447	3381.5
87.02524	10762.5
87.02601	20020.7
87.02678	28523.3
87.02755	24870.5
87.02832	14676.0
87.02909	5263.3
89.05775	1510.5
89.05856	4015.4
89.05935	6905.2
89.06015	8294.5
89.06094	7082.0
89.06174	4189.3
89.06254	1595.2
91.05042	954.9
91.05125	4478.0
91.05207	16224.5
91.05289	50059.4
91.05372	88751.4
91.05454	120418.1
91.05537	99011.3
91.05619	59060.2
91.05701	22416.8
91.05784	6157.0
91.05866	1318.7
93.06405	1806.4
93.0649	4478.8
93.06575	9364.3
93.0666	13112.3
93.06746	30060.0
93.06831	91358.4
93.06916	186123.5
93.07001	287419.2
93.07086	288186.2
93.07172	184242.7
93.07256	86080.4
93.07342	18962.4
93.07426	3061.9
93.07494	5203.1
93.0758	6240.2
93.07664	8720.2
94.07151	1078.0
94.07237	2746.3
94.07324	3988.6
94.0741	3726.4
94.07497	2125.7
95.04637	1616.3
95.04725	5026.1
95.04813	11326.2
95.049	18084.5
95.04988	19154.5
95.05077	12475.8
95.05164	5758.4
95.05252	2104.6
95.07993	1851.2
95.08081	6102.3
95.08169	9855.8
95.08257	22465.8
95.08345	65954.1
95.08433	181412.0
95.08521	306519.2
95.08609	389318.4
95.08697	295970.3
95.08784	169735.4
95.08872	50685.9
95.08961	8687.7
95.09048	245.7
96.08736	1666.6
96.08825	3711.2
96.08914	5174.9
96.09003	4859.7
96.09093	3046.1
96.09182	1067.5
97.06205	1773.5
97.06296	6359.5
97.06387	12647.7
97.06477	19126.7
97.06568	18546.5
97.06659	11569.1
97.0675	5114.6
97.0684	2089.6
97.09834	1522.5
97.09924	4646.6
97.10015	11108.5
97.10106	17854.2
97.10197	18487.4
97.10287	11995.0
97.10378	5721.1
97.10469	1937.6
99.07798	2150.2
99.07892	8427.8
99.07985	15110.3
99.08079	19233.7
99.08172	14208.5
99.08266	7815.2
99.0836	2627.3
99.13131	2437.3
99.13225	6045.6
99.13318	8604.6
99.13412	4202.6
105.06263	5084.4
105.06365	5823.3
105.06467	7227.8
105.0657	8570.8
105.06671	22603.2
105.06773	75239.4
105.06876	154121.7
105.06978	238179.7
105.0708	239007.4
105.07182	153759.0
105.07285	73719.9
105.07386	18504.8
105.07488	3313.7
105.0759	2224.1
107.07856	16.3
107.07961	3035.7
107.08067	6140.4
107.08172	15186.1
107.08276	46938.6
107.08382	137867.6
107.08487	238461.9
107.08592	315838.4
107.08697	251732.6
107.08802	147914.3
107.08907	49827.9
107.09013	10231.3
107.09117	1297.7
108.08688	2132.4
108.08794	4133.0
108.08901	5262.8
108.09008	4709.2
108.09115	2938.3
108.09221	1155.2
109.06103	1116.2
109.0621	3411.3
109.06319	9553.6
109.06426	15663.8
109.06535	17282.7
109.06642	11694.8
109.0675	5748.6
109.06859	2056.5
109.09247	81.0
109.09354	5330.8
109.09463	5502.6
109.09571	8359.2
109.09679	11333.0
109.09787	30936.7
109.09895	101424.8
109.10003	202620.5
109.10111	308326.5
109.10219	299580.3
109.10327	189741.3
109.10435	87523.8
109.10543	21709.7
109.10651	5159.1
109.10748	5346.6
109.10857	4382.6
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261.2041	1353.1
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267.20691	6809.6
267.21106	7887.2
267.21521	6309.6
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275.19376	3908.9
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275.20242	6692.0
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275.21109	2195.4
277.20483	2048.2
277.2092	3575.0
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281.22916	21820.5
281.23364	12559.2
281.23813	4400.4
281.24258	1355.7
283.22266	2076.4
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283.24979	64110.0
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283.25882	7498.0
283.26334	2373.4
284.23807	2447.3
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284.25168	4640.7
284.25623	2649.6
287.18741	2602.0
287.19202	6739.1
287.19662	12186.1
287.20126	15383.6
287.20587	11473.3
287.21048	4725.5
287.21509	1708.8
297.1792	2369.7
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297.19861	2436.5
297.20834	2722.8
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297.21805	7940.4
297.2229	7967.3
297.22778	5759.4
297.23264	2944.8
297.24234	1734.5
297.24722	3855.9
297.25208	6323.6
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297.26666	4234.6
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307.2366	63053.1
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327.18671	1610.5
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327.20917	4868.2
327.21478	2615.6
334.21811	2123.5
334.22388	3934.3
334.22968	5106.1
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334.24707	1451.7
343.14236	1839.8
343.14838	3855.6
343.15442	4548.5
343.16043	3238.6
343.16647	1411.1
343.18457	3670.8
343.19058	13106.8
343.19662	12416.7
343.21469	16864.4
343.22073	37019.4
343.22678	59791.8
343.23279	55922.8
343.2388	66189.7
343.24484	176137.3
343.25085	533291.9
343.2569	931956.3
343.26294	1235780.9
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343.27499	581129.0
343.28104	201458.9
343.28705	53518.7
343.29309	16876.7
343.29913	12573.7
344.1694	1670.6
344.17545	3595.7
344.18152	5432.4
344.18756	6227.2
344.19363	5504.4
344.19968	3616.4
344.20572	1762.8
344.21783	2535.5
344.22391	6228.2
344.22995	3211.3
344.2359	3396.5
344.24197	9404.9
344.24802	30907.7
344.25409	66007.8
344.26013	102854.8
344.2662	109660.2
344.27225	74815.3
344.27832	39381.8
344.28436	11442.5
344.29044	1463.8
361.01511	2733.8
361.02161	4347.6
361.02811	4751.4
361.03461	3594.9
361.04114	1720.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZN
PEPMASS=343.262718
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0216; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZN
SCANS=473
ADDUCT=[M+H]+
EXACTMASS=342.25541750673
FORMULA=N/A
SPLASH=splash10-0f6y-2946000000-f927d442e8e4758bd7e2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07053	13667.6
83.08601	6142.6
93.07031	6507.8
93.30653	2268.5
95.08612	13345.7
97.10192	2830.4
105.07009	5096.2
107.08589	7526.1
109.10164	12975.3
119.08558	6556.5
121.1014	11555.3
133.10114	5626.5
133.80539	2365.6
135.11665	12612.7
147.11713	19361.0
149.09624	2239.3
149.13235	14811.6
159.11604	5054.3
161.13219	21016.5
163.14806	7375.9
167.1069	2975.9
173.13248	7337.5
175.14828	11997.9
179.10696	4436.6
181.1225	4308.8
187.1488	4793.0
189.16411	3455.2
193.12206	5087.0
201.16385	14975.9
207.13693	4707.6
215.14261	2964.3
215.17966	6977.9
219.13722	3184.4
221.15382	2982.5
227.29152	2753.4
229.15823	2903.2
233.1535	5153.8
247.16959	4550.3
261.18466	10158.1
266.28406	2533.2
283.24167	11431.9
284.29446	22687.0
302.30521	25600.3
307.24188	9686.0
325.25238	9110.7
330.07858	3116.7
343.23087	2951.1
343.26328	77972.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZO
PEPMASS=343.262731
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0216; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZO
SCANS=474
ADDUCT=[M+H]+
EXACTMASS=342.25543117
FORMULA=N/A
SPLASH=splash10-0006-1958000000-0110cf28d3be32c2a093
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07054	86.0
83.08508	19.0
85.02897	63.0
86.03468	32.0
93.06852	44.0
95.08567	71.0
105.06942	30.0
106.02253	33.0
109.10024	106.0
110.10346	21.0
111.07961	21.0
111.1164	26.0
117.07073	45.0
119.08963	24.0
121.1001	171.0
121.29443	32.0
122.09987	13.0
123.07694	27.0
123.11713	42.0
129.0676	23.0
131.0979	28.0
133.09937	80.0
135.11469	50.0
136.11557	28.0
139.09361	34.0
142.09061	24.0
143.08337	17.0
145.09851	21.0
147.11786	93.0
149.09773	22.0
149.13141	212.0
150.09866	18.0
150.13698	19.0
151.11139	19.0
153.09521	26.0
159.117	125.0
160.121	16.0
160.82661	28.0
161.13237	150.0
163.11873	14.0
163.14062	76.0
163.44269	12.0
167.10907	20.0
168.10841	14.0
171.09019	22.0
171.12114	24.0
171.13934	26.0
173.13405	128.0
174.13104	41.0
175.14975	112.0
176.56029	39.0
177.08389	17.0
177.1608	30.0
179.10205	19.0
179.14615	23.0
181.12137	123.0
182.09698	15.0
182.1273	17.0
183.01794	20.0
185.1297	34.0
187.14777	35.0
189.16634	69.0
193.11555	81.0
195.1284	22.0
197.12247	26.0
198.11508	23.0
199.15213	54.0
201.12788	19.0
201.15741	63.0
202.10156	14.0
204.04488	21.0
204.14517	28.0
206.12573	26.0
207.14662	34.0
213.12	19.0
213.15802	20.0
215.11873	28.0
215.17674	56.0
219.13809	42.0
220.02383	22.0
220.59879	18.0
222.15327	23.0
225.16415	23.0
227.14563	19.0
227.16985	27.0
229.16312	14.0
229.18999	20.0
230.1958	37.0
231.11201	28.0
231.17291	13.0
232.78516	23.0
233.14899	47.0
234.01022	25.0
235.16522	43.0
239.17601	21.0
243.1447	28.0
243.17281	25.0
244.15051	34.0
247.13686	19.0
247.16617	42.0
248.17085	27.0
249.18352	58.0
251.17328	13.0
252.12621	18.0
255.19617	18.0
261.16827	56.0
261.53384	28.0
263.19574	21.0
266.62524	22.0
270.18707	29.0
272.15701	39.0
273.00232	26.0
279.23221	25.0
280.23221	23.0
281.20432	18.0
282.62292	30.0
283.23636	112.0
285.22711	13.0
286.19922	22.0
287.20078	22.0
291.61401	22.0
293.12933	17.0
295.66486	32.0
296.70444	24.0
297.24426	42.0
305.24457	17.0
307.23709	83.0
308.25388	16.0
312.16794	15.0
318.47549	33.0
321.17746	29.0
325.21286	84.0
325.25244	160.0
326.22241	20.0
326.25806	69.0
327.26651	19.0
332.66739	28.0
332.76144	13.0
341.16501	36.0
341.27466	17.0
342.10858	18.0
342.71341	30.0
343.18253	23.0
343.2634	1192.0
343.38239	27.0
344.18839	18.0
344.2691	535.0
344.65839	13.0
345.27469	63.0
346.28598	17.0
348.67221	12.0
355.64914	17.0
365.14139	20.0
389.15738	20.0
406.14935	21.0
421.26306	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZP
PEPMASS=343.262783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0215; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZP
SCANS=475
ADDUCT=[M+H]+
EXACTMASS=342.25548331
FORMULA=N/A
SPLASH=splash10-0006-0968000000-ed02f014649517131031
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.99776	23.0
81.02852	20.0
81.069	19.0
83.08656	50.0
87.026	24.0
93.06757	42.0
95.08635	26.0
105.0333	23.0
105.07153	31.0
106.0713	22.0
107.08499	187.0
109.10162	76.0
111.07928	28.0
117.07111	23.0
120.08638	30.0
121.10071	129.0
123.04058	23.0
123.1142	46.0
128.0696	29.0
129.42458	16.0
131.08546	54.0
133.10034	172.0
135.08916	33.0
135.11723	93.0
136.11769	22.0
137.06044	23.0
137.10158	35.0
137.1347	25.0
142.0761	21.0
143.08737	22.0
145.06175	27.0
145.08899	21.0
147.07713	28.0
147.11449	102.0
148.11847	74.0
149.12727	58.0
151.14749	19.0
153.08904	25.0
154.09096	47.0
157.10483	42.0
159.11809	153.0
161.09621	19.0
161.13011	130.0
162.13622	30.0
163.07579	16.0
163.11092	51.0
163.15016	153.0
164.14687	16.0
167.10498	20.0
169.1019	21.0
171.11868	25.0
173.09981	19.0
173.14801	30.0
174.13695	43.0
175.11502	72.0
175.14882	147.0
177.13008	45.0
177.16486	20.0
179.10867	36.0
180.10747	18.0
181.06239	31.0
181.12154	62.0
182.10794	28.0
182.12566	31.0
186.07994	25.0
187.15137	41.0
188.1517	16.0
189.12883	18.0
189.16508	54.0
193.10373	38.0
193.12393	151.0
194.12721	21.0
195.13887	28.0
197.13942	37.0
199.13515	32.0
200.67216	16.0
201.11961	27.0
201.16409	29.0
202.16231	16.0
202.85016	11.0
207.13553	79.0
208.13824	24.0
209.14438	28.0
211.15402	18.0
215.10207	21.0
215.17639	121.0
216.17926	12.0
217.09511	26.0
221.14804	58.0
223.1723	16.0
225.1591	23.0
225.22331	16.0
227.08496	34.0
227.17017	18.0
228.19357	23.0
229.13196	26.0
231.17241	20.0
233.1508	108.0
233.41423	27.0
234.15109	45.0
234.55623	12.0
235.1667	50.0
235.35931	20.0
237.16588	19.0
242.15726	35.0
243.14281	19.0
243.17281	38.0
244.21606	19.0
247.14156	34.0
247.16994	84.0
249.18661	46.0
251.15732	25.0
251.18321	53.0
253.18753	17.0
255.17751	29.0
257.2254	31.0
260.13797	27.0
261.18567	92.0
262.20068	20.0
263.20322	23.0
265.99103	11.0
267.20914	22.0
269.19043	22.0
270.15527	13.0
275.19257	38.0
276.14258	20.0
278.16003	30.0
278.21964	29.0
279.08997	25.0
281.22034	13.0
282.22855	19.0
283.24448	185.0
284.24118	40.0
286.13348	20.0
286.22565	23.0
287.1994	44.0
289.10248	21.0
289.22012	19.0
290.51962	26.0
291.11725	12.0
291.20306	25.0
297.07098	17.0
297.17172	15.0
297.24728	17.0
302.6618	28.0
305.22321	23.0
307.2366	114.0
323.26105	27.0
324.6937	33.0
325.25436	189.0
326.25494	52.0
327.26495	48.0
334.0874	22.0
334.69543	30.0
341.16794	41.0
341.20792	25.0
341.27393	60.0
342.11023	12.0
342.34015	18.0
343.1297	25.0
343.16937	31.0
343.26285	1619.0
343.98318	14.0
344.26782	383.0
344.4715	18.0
344.61249	12.0
345.0018	13.0
345.1525	21.0
345.18604	30.0
345.26682	81.0
346.28198	17.0
359.24316	13.0
363.15012	26.0
431.26306	27.0
444.27286	17.0
674.21826	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZQ
PEPMASS=343.262713
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0216; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZQ
SCANS=476
ADDUCT=[M+H]+
EXACTMASS=342.25541296
FORMULA=N/A
SPLASH=splash10-0006-0649000000-1e682d05ca1ef145f4be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07014	92.0
81.25663	30.0
83.08463	18.0
91.05324	27.0
93.07137	62.0
95.0852	203.0
97.06548	17.0
105.07076	37.0
106.07576	25.0
107.08523	45.0
109.10139	224.0
110.89858	14.0
111.08473	12.0
112.78741	25.0
117.06716	12.0
119.08447	122.0
121.10077	212.0
123.11264	39.0
127.07617	24.0
128.07899	21.0
129.06895	24.0
131.08389	65.0
133.10129	204.0
134.1017	34.0
135.07988	23.0
135.11824	262.0
136.08722	21.0
136.12044	18.0
137.13971	34.0
141.09232	50.0
143.07994	54.0
145.10274	74.0
147.11656	386.0
147.35281	20.0
148.08553	22.0
148.11742	32.0
149.13106	264.0
151.43834	20.0
153.0929	95.0
155.10875	21.0
157.1021	25.0
159.11703	150.0
161.09679	45.0
161.13245	159.0
162.15135	30.0
163.14804	181.0
164.62387	27.0
165.01859	34.0
167.10376	40.0
168.11372	19.0
169.08478	15.0
170.5175	14.0
171.10065	37.0
172.10747	23.0
173.09494	22.0
173.13292	114.0
174.13457	28.0
174.6418	28.0
175.14746	197.0
175.92027	31.0
176.14836	33.0
177.16304	79.0
178.12648	28.0
178.18304	13.0
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182.17932	33.0
183.12155	19.0
183.26122	13.0
183.35617	21.0
183.65666	11.0
185.1283	49.0
186.1302	24.0
187.12177	17.0
187.15005	165.0
188.15724	21.0
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191.10452	20.0
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193.11687	99.0
194.12279	26.0
195.13818	74.0
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199.06068	27.0
199.14479	64.0
201.13675	30.0
201.16322	96.0
202.16812	24.0
202.53262	24.0
203.14294	35.0
203.69684	18.0
207.13773	136.0
208.1203	23.0
209.13142	22.0
209.16174	25.0
211.14963	20.0
213.16177	23.0
215.13817	50.0
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216.14606	24.0
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221.15428	86.0
222.16061	23.0
225.10837	37.0
225.15079	35.0
227.12758	25.0
229.16263	30.0
230.16922	22.0
233.15553	403.0
234.15428	46.0
235.16568	51.0
236.1707	32.0
237.0603	21.0
237.16905	21.0
238.16727	19.0
239.1855	45.0
240.23112	49.0
241.20042	23.0
241.22963	19.0
243.1725	30.0
244.21025	17.0
247.16638	133.0
248.17091	21.0
249.15591	32.0
249.19057	59.0
250.18338	13.0
251.17868	34.0
251.45387	33.0
253.1931	39.0
258.65564	24.0
260.2124	20.0
261.185	49.0
262.17667	31.0
263.19812	24.0
265.15067	23.0
267.21274	22.0
273.17801	22.0
275.20184	43.0
276.21069	27.0
279.18121	32.0
279.23196	61.0
281.22498	87.0
282.17551	32.0
282.2287	21.0
283.19586	50.0
283.24249	215.0
284.24158	43.0
287.20169	69.0
288.20685	24.0
293.16089	37.0
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297.2114	30.0
297.25168	25.0
298.23856	22.0
299.24094	27.0
301.21262	29.0
302.72961	25.0
306.20029	21.0
306.65143	32.0
307.23651	188.0
308.23929	41.0
309.21185	26.0
315.93207	15.0
323.1853	23.0
324.15463	25.0
325.04282	30.0
325.25189	685.0
326.22745	48.0
326.25467	214.0
326.2959	36.0
331.16064	32.0
332.15909	27.0
333.62839	30.0
338.6795	42.0
341.25159	34.0
342.22202	19.0
342.30432	64.0
342.75034	14.0
342.80872	38.0
342.94501	16.0
343.05594	20.0
343.26248	4179.0
343.34427	25.0
344.15216	11.0
344.20184	30.0
344.2659	968.0
344.53882	13.0
344.84045	25.0
345.13965	22.0
345.17554	17.0
345.20627	20.0
345.26273	105.0
345.92947	11.0
348.79211	13.0
351.22449	34.0
363.15155	19.0
377.16022	28.0
380.16031	31.0
383.17041	17.0
409.15131	22.0
433.34622	15.0
557.40173	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZR
PEPMASS=343.262754
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0215; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZR
SCANS=477
ADDUCT=[M+H]+
EXACTMASS=342.25545373
FORMULA=N/A
SPLASH=splash10-0006-0968000000-2250d126f256464108e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05559	19.0
81.0715	61.0
94.7674	21.0
95.0844	69.0
96.08835	22.0
99.08022	54.0
103.98758	34.0
105.0555	25.0
105.07175	83.0
107.08733	93.0
109.09241	49.0
109.10362	82.0
111.08131	28.0
113.63235	36.0
118.07681	19.0
119.08447	109.0
121.10049	162.0
122.10509	44.0
123.11378	15.0
127.07468	28.0
128.06227	29.0
131.08742	70.0
133.10158	254.0
135.08032	18.0
135.11734	85.0
136.08627	40.0
136.12321	22.0
137.0455	27.0
137.09476	39.0
139.07622	27.0
140.08112	39.0
141.06998	22.0
143.0838	19.0
145.10332	44.0
147.11678	135.0
147.53548	22.0
148.1217	21.0
149.09392	26.0
149.13193	97.0
150.32428	12.0
153.08191	40.0
155.06181	25.0
159.11792	81.0
161.04456	23.0
161.13025	195.0
162.14134	43.0
163.07559	42.0
163.14813	293.0
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170.10379	22.0
170.42183	12.0
171.11884	95.0
172.1227	30.0
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174.1387	42.0
175.11032	26.0
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176.14967	39.0
177.12248	26.0
177.16212	96.0
178.16481	26.0
179.10992	56.0
181.12253	99.0
182.1228	46.0
185.13371	31.0
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186.1378	17.0
187.14748	89.0
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199.14941	59.0
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210.1564	21.0
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216.6091	31.0
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218.196	30.0
219.14162	48.0
221.14616	65.0
221.18762	27.0
222.15724	49.0
223.16774	15.0
224.18121	38.0
225.16109	17.0
225.20941	23.0
227.14671	21.0
229.12149	24.0
229.1662	27.0
230.05386	35.0
231.17508	12.0
233.15327	268.0
234.1898	17.0
235.15646	26.0
237.17334	38.0
243.17007	36.0
243.2108	18.0
247.13094	30.0
247.16968	184.0
248.1449	21.0
248.17325	43.0
249.18439	112.0
249.34258	30.0
251.17419	25.0
253.18701	22.0
255.17567	32.0
255.21243	49.0
261.0163	28.0
261.18735	67.0
265.16418	24.0
265.19897	49.0
265.25269	21.0
266.20276	21.0
267.2023	31.0
269.19031	45.0
273.17572	18.0
276.21222	30.0
279.12503	23.0
279.23376	26.0
281.12018	20.0
281.22583	80.0
281.42291	26.0
282.23505	52.0
283.24152	213.0
284.23566	14.0
285.2439	15.0
287.20392	40.0
293.21313	18.0
297.22858	25.0
297.26709	53.0
301.2211	19.0
302.25577	20.0
303.60172	30.0
305.20612	20.0
307.19586	25.0
307.24045	99.0
308.19656	25.0
308.2388	16.0
309.09564	28.0
313.1846	40.0
323.21713	18.0
323.26102	22.0
325.13535	18.0
325.25327	298.0
326.25845	84.0
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341.18491	18.0
341.22479	14.0
341.2522	30.0
342.17407	19.0
343.16876	27.0
343.19522	36.0
343.26263	2278.0
343.78162	29.0
344.26572	540.0
344.85336	34.0
344.97614	33.0
345.11957	46.0
345.18933	19.0
345.23914	27.0
345.27097	30.0
346.26648	18.0
346.41858	21.0
349.48685	14.0
353.25101	20.0
357.22903	32.0
360.48624	11.0
364.19144	25.0
448.24207	32.0
1720.66467	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZS
PEPMASS=343.262754
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0215; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZS
SCANS=478
ADDUCT=[M+H]+
EXACTMASS=342.25545408
FORMULA=N/A
SPLASH=splash10-0006-0349000000-a0e519f27bf611750913
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.053	23.0
80.94534	15.0
85.02636	47.0
85.22816	13.0
88.0377	23.0
95.08041	25.0
108.08918	25.0
117.07034	22.0
121.10191	17.0
127.07037	30.0
133.1011	21.0
135.11221	38.0
145.09915	25.0
147.10791	33.0
148.1205	28.0
159.11575	119.0
161.13193	57.0
163.14447	49.0
167.10677	45.0
167.51564	41.0
172.09764	23.0
175.10075	19.0
175.14561	29.0
175.72311	14.0
177.16219	20.0
181.1003	29.0
185.0761	21.0
189.16463	39.0
191.65625	20.0
193.09601	30.0
201.16467	57.0
202.0535	25.0
202.08266	23.0
207.13707	24.0
215.09416	17.0
215.17686	19.0
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221.15414	16.0
223.11894	27.0
233.15999	26.0
240.14206	20.0
240.23416	22.0
241.00653	45.0
241.18628	20.0
242.23064	17.0
242.92122	23.0
247.17451	26.0
249.15353	21.0
251.07675	31.0
253.12057	26.0
253.1499	16.0
257.01514	37.0
259.16229	16.0
260.86139	17.0
261.17392	42.0
271.01169	20.0
277.15018	38.0
277.22006	22.0
281.22531	16.0
283.24347	64.0
285.20276	43.0
287.19699	20.0
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289.86859	20.0
294.96072	14.0
295.1402	23.0
296.23563	23.0
297.0946	24.0
297.20261	20.0
301.16507	18.0
301.21753	28.0
303.00259	19.0
303.22092	17.0
307.23886	43.0
308.25626	27.0
312.15887	42.0
313.68445	27.0
315.03006	30.0
325.25256	189.0
326.26331	18.0
327.17209	17.0
333.1409	29.0
333.93085	22.0
338.98587	19.0
341.13489	19.0
341.17627	45.0
341.20392	26.0
341.24878	98.0
342.13748	24.0
342.17813	19.0
342.2626	24.0
342.97995	17.0
343.2135	36.0
343.26132	627.0
343.56946	25.0
344.23123	54.0
344.27557	453.0
345.01346	20.0
345.28281	93.0
359.13242	18.0
361.16354	17.0
394.99536	15.0
420.93576	21.0
475.97635	38.0
505.13995	12.0
514.1601	21.0
572.04224	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZT
PEPMASS=343.262769
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0215; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZT
SCANS=479
ADDUCT=[M+H]+
EXACTMASS=342.25546912
FORMULA=N/A
SPLASH=splash10-007a-0921000000-11409949e4f3126408d6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07107	203.0
91.05421	89.0
93.07066	123.0
95.08559	292.0
105.06905	211.0
107.08407	206.0
109.10267	191.0
119.08439	288.0
121.10076	465.0
122.10204	100.0
123.1174	124.0
131.0858	209.0
133.10022	440.0
135.11606	518.0
145.10239	162.0
147.11618	503.0
149.13243	265.0
159.11528	271.0
161.13159	401.0
163.14536	283.0
171.11748	113.0
172.11816	87.0
173.13237	376.0
175.14563	243.0
177.1628	120.0
181.11835	114.0
185.13187	121.0
187.14606	301.0
189.164	310.0
201.16078	224.0
203.1356	78.0
215.14296	113.0
215.1792	218.0
216.18109	79.0
220.99004	82.0
233.15233	159.0
235.16908	185.0
247.17084	100.0
249.1866	76.0
255.17693	95.0
261.18286	150.0
281.22586	98.0
283.23892	210.0
307.24142	134.0
325.2486	150.0
343.26242	382.0
344.26617	89.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZU
PEPMASS=343.262766
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0215; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZU
SCANS=480
ADDUCT=[M+H]+
EXACTMASS=342.25546599
FORMULA=N/A
SPLASH=splash10-0006-0669000000-04c731c4ac42d8d09812
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07279	42.0
83.08644	23.0
85.02942	60.0
87.02542	19.0
91.05514	56.0
93.06836	62.0
94.55817	12.0
94.57043	11.0
95.08698	109.0
97.13979	48.0
105.06581	37.0
107.06826	23.0
107.08434	19.0
109.10072	180.0
111.07226	27.0
119.08596	140.0
120.09261	28.0
121.10165	204.0
123.11817	88.0
124.03709	29.0
128.93112	36.0
129.06754	33.0
131.08496	27.0
132.08107	15.0
133.10173	137.0
134.37692	12.0
135.07611	26.0
135.11751	164.0
136.08678	28.0
142.98582	15.0
143.06216	15.0
145.10085	106.0
146.10794	16.0
147.08205	23.0
147.11456	47.0
148.12288	38.0
149.10062	24.0
149.13322	173.0
154.48271	18.0
157.09984	23.0
159.01447	20.0
159.1183	22.0
159.66127	18.0
160.12154	25.0
161.13263	216.0
161.82472	42.0
162.08293	26.0
162.11772	22.0
162.13216	22.0
163.06555	17.0
163.11839	48.0
163.14714	116.0
165.09329	65.0
167.10895	35.0
167.61288	22.0
168.09547	19.0
171.117	44.0
172.11472	30.0
173.13461	161.0
175.14713	109.0
175.57126	18.0
176.15634	71.0
177.16364	54.0
178.13095	23.0
179.0943	25.0
181.07439	18.0
181.09259	35.0
181.12125	143.0
183.11835	54.0
183.42424	21.0
185.13376	56.0
187.1451	97.0
189.15945	21.0
193.11749	66.0
194.12617	25.0
194.44505	27.0
194.61708	35.0
195.13707	70.0
196.13898	25.0
196.65901	16.0
198.13504	11.0
199.14606	49.0
201.07939	48.0
201.12602	25.0
201.16003	104.0
202.13681	21.0
202.16833	28.0
203.1396	23.0
203.1787	32.0
204.14601	20.0
205.19878	20.0
207.13748	74.0
207.18782	20.0
207.6403	23.0
208.14351	21.0
209.144	30.0
210.12659	22.0
211.14702	80.0
213.16281	23.0
215.10181	22.0
215.14958	57.0
215.18077	149.0
216.14334	18.0
217.12088	26.0
218.16689	20.0
219.57391	17.0
220.9238	26.0
221.15695	74.0
223.12004	28.0
223.1738	57.0
224.12875	21.0
225.16751	19.0
227.14444	29.0
227.17993	45.0
229.15454	15.0
229.2012	31.0
231.16774	32.0
233.15279	137.0
234.15668	30.0
234.34787	17.0
234.59106	21.0
235.07864	34.0
235.17007	41.0
236.17157	38.0
237.16393	17.0
238.16194	23.0
238.39195	13.0
240.03842	13.0
240.19196	27.0
243.06128	30.0
243.14307	52.0
243.17508	23.0
243.21468	26.0
244.10545	15.0
245.13724	24.0
247.17001	170.0
248.14157	71.0
249.18936	70.0
250.09824	26.0
250.12889	19.0
251.1828	21.0
252.13652	21.0
255.03207	33.0
255.14226	26.0
257.22662	38.0
261.1835	61.0
263.15076	26.0
263.18558	22.0
264.06778	28.0
273.09976	27.0
274.65506	38.0
275.12277	38.0
275.2114	21.0
275.52771	19.0
281.15915	29.0
281.22592	56.0
282.14807	26.0
282.2381	19.0
282.86255	26.0
283.23917	242.0
283.66	46.0
283.71667	14.0
284.24417	64.0
285.17932	19.0
285.21619	14.0
285.25348	31.0
285.45282	12.0
287.20212	65.0
288.19989	23.0
291.19009	19.0
292.21341	23.0
295.2323	16.0
297.2413	16.0
297.62988	35.0
298.1347	22.0
300.66855	36.0
301.67307	65.0
301.88269	22.0
306.2088	25.0
306.69003	28.0
307.24295	206.0
308.24149	43.0
309.13953	32.0
309.25806	29.0
309.90176	20.0
310.67966	31.0
311.50684	29.0
312.08127	32.0
313.18124	87.0
314.19327	28.0
318.15091	22.0
319.18356	23.0
321.08023	19.0
322.16663	24.0
323.24387	27.0
324.67484	26.0
325.21616	55.0
325.25281	398.0
326.22745	41.0
326.2579	48.0
327.25702	41.0
329.26419	38.0
330.17969	24.0
333.69882	28.0
336.28217	48.0
337.70535	14.0
339.06024	21.0
339.12234	16.0
341.18381	21.0
341.21689	24.0
341.26251	25.0
341.69519	22.0
342.1506	25.0
342.17282	18.0
342.22714	59.0
342.25742	22.0
343.17657	41.0
343.26154	2060.0
343.32458	21.0
344.27097	749.0
344.67319	15.0
345.21094	28.0
345.27109	151.0
345.41074	18.0
356.37839	18.0
365.14172	21.0
418.21521	19.0
428.22705	19.0
438.16602	25.0
484.34833	29.0
524.23907	18.0
565.28772	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZV
PEPMASS=343.2628
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0215; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZV
SCANS=481
ADDUCT=[M+H]+
EXACTMASS=342.25550000000004
FORMULA=N/A
SPLASH=splash10-000y-2921000000-e302c756bd9adfcd44e7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.03591	4190.6
76.03996	57925.6
77.03921	4033.0
77.04314	5355.7
79.05484	131920.5
80.05816	2622.8
81.03419	9386.0
81.07049	298622.4
82.07379	9135.6
83.04971	197910.0
83.08611	42461.1
84.0895	4779.9
85.02916	11134.1
85.04111	2503.0
85.06534	67347.0
85.10187	2719.3
87.04466	7659.6
90.05545	5211.7
91.0547	160085.5
92.05801	2960.1
93.07036	254746.9
94.07338	2900.4
95.0496	65560.3
95.08599	275879.3
96.08927	12463.4
97.06521	66407.8
97.07126	4863.1
97.10161	29953.2
98.10499	4380.5
99.04447	45070.0
99.05058	4441.2
99.08102	26794.2
101.02385	2889.7
101.06013	11824.1
103.05507	3199.7
105.03381	22557.4
105.06264	3932.5
105.06477	3242.7
105.07021	220845.1
107.04946	32447.1
107.08585	230066.9
108.08925	2789.1
109.05753	5790.8
109.06512	137698.6
109.10147	212053.8
110.09747	3367.3
110.10506	9929.2
111.04438	9981.2
111.08076	37381.7
111.11714	10774.8
113.06005	9500.8
113.09639	42865.0
115.03935	5760.8
115.05405	12352.3
115.07561	3918.3
116.06235	3468.7
117.07011	105982.1
119.08572	267347.6
120.0892	2650.5
121.06506	45082.9
121.10134	219987.1
121.77677	2747.2
122.10478	3151.1
123.04441	2991.5
123.08062	76900.4
123.11694	52801.5
124.12047	4023.3
125.05972	3363.5
125.09627	50241.4
127.03926	2210.1
127.07532	18356.4
127.11181	6497.4
128.06227	14786.8
129.05536	4213.4
129.06996	80331.1
129.09099	3545.9
130.07817	2879.2
131.04942	5143.1
131.0856	207420.3
133.06511	18153.2
133.1012	250206.5
134.10492	4418.0
135.07042	5268.3
135.08052	72744.8
135.11684	133448.0
136.12042	4318.4
137.06	9820.7
137.09615	59076.5
137.13229	18068.5
138.13625	2589.4
138.16776	2590.3
139.07564	12492.3
139.11177	25639.8
141.06979	43354.8
141.09145	4883.6
142.07788	13654.6
142.23892	2737.9
143.08559	112439.4
144.09334	4117.2
145.06474	13227.2
145.10115	225306.6
147.08046	50650.1
147.11676	168927.4
148.12131	3572.7
149.0961	238912.5
149.13237	86092.4
150.13565	3121.7
151.07544	9468.5
151.11176	28446.8
151.14796	5205.7
153.06989	8599.8
153.09048	11787.1
153.12752	5943.1
154.07809	5488.9
155.0854	65441.1
155.10701	8159.7
156.09349	9038.6
157.06546	5286.3
157.10117	143908.6
158.10867	5100.6
159.08078	30413.7
159.11681	198564.9
161.09599	60357.0
161.13243	118977.3
161.1461	2669.6
163.07515	27426.0
163.11177	42512.7
163.14801	38279.6
165.06967	6172.4
165.09065	16050.3
165.12715	12127.2
166.07838	3025.9
167.07205	4480.5
167.08537	29093.8
167.10643	13902.6
167.14244	2896.7
168.09409	7210.7
169.10115	95611.6
170.10878	6675.3
171.08005	6834.0
171.11673	134482.5
173.09663	26849.6
173.13248	201732.7
175.11182	57481.2
175.14815	97513.3
176.15292	3283.1
177.09135	5889.7
177.12735	32513.2
177.16373	38620.8
177.17815	3317.5
179.08589	8107.1
179.10597	14466.1
179.14334	7041.5
181.10139	45776.9
181.12247	8210.0
182.10953	5503.7
183.08105	4102.3
183.11682	84279.7
184.12473	3903.1
185.09645	18120.2
185.13245	118969.9
187.11188	37437.8
187.14815	107971.3
189.09079	3433.1
189.12715	40375.1
189.1637	41916.6
191.10689	7704.4
191.14339	17929.1
191.17937	3435.0
193.10144	8778.7
193.1226	18337.3
193.15804	3565.8
194.10928	4477.0
195.08063	3408.9
195.11691	54677.8
195.13541	5987.5
196.12518	4777.0
197.09666	4976.6
197.13246	73458.3
197.14992	5289.5
199.11154	21421.3
199.14799	103959.9
201.08797	4987.5
201.12698	68557.0
201.1637	69948.6
203.10622	8017.0
203.14287	26002.0
203.17978	8772.3
205.10301	4378.4
205.12263	8461.6
205.15855	13884.8
207.11729	12346.3
207.13818	18535.8
208.12422	2979.4
209.09958	2895.2
209.13274	52063.0
209.15297	6590.2
210.14066	3444.6
211.11203	8975.8
211.14795	86445.0
211.16774	4805.9
212.15645	3324.5
213.1283	27519.8
213.16367	64692.4
215.10828	4101.8
215.14346	41083.1
215.1792	50379.2
217.12276	9573.0
217.15842	40176.8
219.11723	11496.9
219.13858	19949.2
219.17484	7409.0
221.13269	9326.1
221.15401	9673.3
222.14133	3061.3
223.11328	5115.7
223.14816	35040.4
225.12811	7920.3
225.16348	51581.4
227.10712	5815.5
227.14343	25973.0
227.17896	61374.3
229.1584	39921.2
229.19394	16091.6
231.13852	15112.0
231.17488	9629.1
232.21411	9241.6
233.13216	6923.0
233.15402	21480.1
233.18976	6966.2
235.14827	11713.6
235.16945	6181.9
236.15541	2778.5
237.12741	8330.0
237.16379	24587.9
238.16971	3339.6
239.14333	6194.2
239.17905	20780.1
241.1223	4162.2
241.159	26537.3
241.19479	18671.3
243.13843	5837.1
243.17415	19759.7
243.21161	4574.2
245.15396	9399.0
245.18944	6385.9
247.16928	27643.8
247.20573	3622.3
249.16423	3584.4
249.1857	3622.0
250.22565	4011.3
251.14388	7585.8
251.17876	27304.1
251.20131	2861.7
253.15894	7193.4
253.19569	6273.2
255.13835	8784.0
255.17375	13278.8
255.21049	10605.6
257.15463	5274.2
257.18964	7645.5
259.17007	10650.6
259.20657	4851.7
261.1857	23299.8
261.233	18166.4
263.18137	5528.0
264.18735	2755.4
265.16159	4668.1
265.19534	23910.8
267.17853	4663.2
267.21045	86034.6
267.23892	5122.1
268.14557	2521.5
269.15512	6878.9
269.19119	31431.7
269.22672	163468.7
271.16904	12767.1
273.15146	2819.3
273.1853	7980.7
273.23325	20044.8
275.20132	6763.6
279.21103	7990.0
281.22778	4775.3
283.17334	4078.4
283.20587	22072.7
283.24231	32145.1
285.18658	6180.0
285.21988	29048.7
287.19962	15191.7
287.25061	2720.3
289.19534	10707.0
293.22742	32900.4
295.42456	2428.8
297.22366	5008.4
297.25729	4521.3
301.21661	4050.3
307.20554	20412.4
307.242	28094.5
311.16446	2685.7
311.23663	54589.9
315.23572	3230.3
315.27112	2660.6
325.17996	2714.0
325.21613	58064.3
325.25354	80166.9
325.29208	4596.2
343.1897	16570.7
343.22537	116883.8
343.26385	236225.6
343.31104	321599.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZW
PEPMASS=343.262898
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0214; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZW
SCANS=482
ADDUCT=[M+H]+
EXACTMASS=342.25559771848503
FORMULA=N/A
SPLASH=splash10-0006-2924000000-9327a7500f393e8c0fb0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.8876	913.8
58.41242	958.1
67.0545	1589.1
76.49847	953.4
81.06996	2636.8
83.08582	953.6
90.40054	1010.1
91.05505	1486.5
95.01566	1274.0
95.08535	4447.1
105.0696	1494.1
107.08556	5340.1
109.10126	2571.0
119.08556	1773.5
121.10118	1692.2
128.06058	1096.8
133.10091	4494.6
135.1165	7194.1
147.11655	5747.0
147.62691	1160.6
149.13231	4532.8
159.11552	1317.3
161.13206	7141.9
163.14839	2073.6
173.13208	2517.4
175.1483	6161.4
179.106	1622.4
179.45667	1233.4
181.12384	1433.9
187.14836	2157.2
201.16353	4624.9
210.44032	1182.5
215.17989	2221.9
224.64474	1154.2
233.15285	4673.5
247.1673	1685.0
283.24139	2485.4
307.2417	1472.0
325.25421	1668.4
343.26257	26888.1
344.26672	4538.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZX
PEPMASS=343.262807
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0215; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZX
SCANS=483
ADDUCT=[M+H]+
EXACTMASS=342.255506606099
FORMULA=N/A
SPLASH=splash10-0007-3926000000-2c18f60b72b27b04f5aa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.17504	910.1
60.00946	843.4
62.8921	826.3
66.67429	995.0
81.07027	2242.3
83.09406	964.0
90.24547	1022.8
94.96378	1219.3
95.08572	2328.0
107.0856	2141.5
109.10114	2169.3
121.10124	5635.9
135.11703	2343.6
147.11697	5966.0
149.13301	2321.1
161.13245	6172.8
175.14751	1531.2
176.37659	1115.5
181.12312	1101.6
193.1217	1146.0
201.1644	1187.0
207.13773	1256.7
215.17966	1722.3
233.15392	1502.9
261.18146	1616.4
283.24344	1541.7
307.24265	1351.3
325.25433	1462.5
343.26279	18647.2
344.26578	1991.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZY
PEPMASS=343.262803
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0215; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZY
SCANS=484
ADDUCT=[M+H]+
EXACTMASS=342.2555034
FORMULA=N/A
SPLASH=splash10-0006-0769000000-40cf07cbd38f08549f5e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
98.98543	22.0
109.09995	54.0
119.08414	18.0
123.11574	21.0
135.11694	112.0
137.13416	22.0
148.12666	23.0
149.13101	49.0
153.09286	17.0
159.11214	24.0
162.13721	45.0
163.07365	22.0
163.11238	29.0
163.14732	23.0
164.14885	19.0
167.09929	27.0
173.13007	91.0
175.10815	50.0
175.14857	86.0
179.10852	44.0
192.18411	24.0
201.16023	30.0
204.93465	22.0
205.18967	13.0
206.19449	22.0
214.61116	19.0
215.18027	47.0
221.16037	20.0
222.14653	29.0
223.15356	24.0
233.1573	25.0
240.23331	27.0
248.16811	35.0
251.1756	27.0
251.96185	28.0
253.19037	25.0
254.02547	22.0
266.19388	18.0
281.23929	16.0
283.24429	71.0
284.24243	53.0
286.078	18.0
298.25595	20.0
307.2446	33.0
308.24707	21.0
313.20383	19.0
325.09738	39.0
325.24844	65.0
342.5408	26.0
343.1879	20.0
343.22617	49.0
343.26401	474.0
344.26825	89.0
344.86697	19.0
345.26236	17.0
346.59027	18.0
398.88467	17.0
424.19467	14.0
443.95035	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000001ZZ
PEPMASS=343.262867
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0214; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000001ZZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000001ZZ
SCANS=485
ADDUCT=[M+H]+
EXACTMASS=342.25556683
FORMULA=N/A
SPLASH=splash10-0006-0869000000-a62f74892eb105a8e974
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.0735	40.0
85.02789	49.0
98.97446	28.0
99.07961	17.0
107.08794	18.0
109.10274	20.0
110.10448	24.0
119.0835	72.0
121.09817	111.0
122.10616	19.0
122.92837	13.0
123.12033	35.0
132.00156	22.0
133.10031	66.0
135.08476	37.0
135.11481	68.0
136.95749	17.0
141.0728	27.0
141.98695	27.0
145.09966	37.0
147.11609	33.0
149.10258	37.0
149.13397	57.0
151.10876	18.0
153.09596	34.0
159.117	20.0
161.09268	18.0
161.13173	66.0
163.14975	109.0
164.15349	35.0
165.08907	26.0
167.10858	28.0
169.05423	16.0
171.11635	63.0
172.11993	18.0
173.12697	50.0
174.13217	22.0
175.14767	50.0
177.17032	22.0
179.14499	22.0
181.10669	24.0
181.13071	30.0
185.1331	22.0
187.14793	85.0
189.16565	44.0
193.08746	25.0
195.13074	18.0
197.12868	19.0
198.13464	20.0
199.14432	36.0
201.1232	17.0
207.13458	24.0
209.15378	26.0
215.17767	27.0
217.1913	22.0
218.67444	23.0
219.12843	30.0
221.14523	30.0
222.15764	33.0
225.13271	26.0
227.14867	23.0
227.177	22.0
229.19917	18.0
231.17699	14.0
233.15408	84.0
234.16579	36.0
243.1503	34.0
245.17522	32.0
247.16466	27.0
249.18344	47.0
255.08096	20.0
255.13892	24.0
261.18301	65.0
262.19513	26.0
263.19931	17.0
270.89685	23.0
271.14542	32.0
277.16626	20.0
277.21246	22.0
279.08694	20.0
279.23117	53.0
281.23273	13.0
282.22067	31.0
283.19061	26.0
283.24417	113.0
284.20255	30.0
285.1987	19.0
286.2251	26.0
297.23795	67.0
301.66788	32.0
303.23535	32.0
307.24445	98.0
307.63538	27.0
309.71866	41.0
310.66727	39.0
310.72678	11.0
311.26498	18.0
313.17407	23.0
320.60971	28.0
325.25266	169.0
326.25693	29.0
327.18564	16.0
329.5665	12.0
331.22101	19.0
341.18988	27.0
341.26501	66.0
342.01147	11.0
343.17722	47.0
343.26337	619.0
343.98068	19.0
344.1969	19.0
344.27536	239.0
345.1666	22.0
345.27267	38.0
346.17453	22.0
387.18698	11.0
424.37271	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000200
PEPMASS=343.262853
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0214; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000200
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000200
SCANS=486
ADDUCT=[M+H]+
EXACTMASS=342.2555525
FORMULA=N/A
SPLASH=splash10-0006-0958000000-0db4aed8e2306a22fc34
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05387	26.0
81.0736	37.0
82.0743	28.0
85.02905	20.0
95.05999	30.0
95.08702	61.0
101.0424	30.0
105.07073	58.0
107.05326	23.0
107.08791	82.0
109.10158	127.0
117.0718	21.0
119.05869	23.0
119.08646	132.0
120.08829	40.0
121.10131	191.0
123.08228	22.0
123.11476	47.0
124.03893	34.0
127.06025	28.0
127.0775	23.0
131.08762	44.0
133.10266	135.0
135.11507	72.0
136.11961	49.0
143.08467	25.0
144.09399	20.0
145.09846	77.0
147.11784	93.0
149.1301	74.0
150.13284	21.0
151.10901	17.0
152.12088	29.0
153.08951	45.0
155.10704	17.0
159.11653	46.0
160.14114	30.0
161.13194	92.0
161.23817	14.0
163.05704	20.0
163.11211	63.0
163.14771	149.0
164.14972	24.0
167.10681	30.0
168.13812	34.0
173.04385	24.0
173.13084	64.0
174.13351	48.0
175.10071	26.0
175.14853	92.0
177.11703	26.0
179.10741	56.0
181.10805	52.0
183.12123	17.0
184.17299	12.0
185.13167	23.0
187.14627	65.0
188.153	22.0
189.11121	11.0
189.12579	15.0
189.16034	21.0
193.12483	111.0
194.07158	25.0
194.12985	21.0
195.13335	25.0
197.13058	37.0
198.13358	24.0
199.12975	19.0
200.15593	47.0
201.16231	90.0
202.16864	28.0
203.13982	12.0
204.14268	24.0
205.15334	17.0
205.18533	18.0
207.13947	34.0
211.15176	35.0
215.14172	17.0
215.1611	21.0
215.18608	88.0
221.15083	98.0
223.15416	19.0
224.16902	16.0
227.17551	18.0
227.25624	17.0
228.18166	19.0
229.15987	54.0
229.19614	16.0
233.15338	117.0
237.16461	26.0
243.1703	14.0
244.21452	15.0
247.12146	21.0
247.16957	151.0
249.14738	25.0
250.15483	22.0
255.21858	25.0
257.19073	27.0
261.18753	57.0
263.6362	23.0
264.20026	21.0
264.63538	31.0
271.11258	17.0
278.23932	18.0
279.23459	28.0
281.17673	12.0
281.23621	50.0
283.20248	18.0
283.24469	149.0
284.25085	35.0
285.24768	43.0
286.25671	23.0
287.20126	12.0
287.24451	19.0
297.07974	17.0
297.24625	30.0
298.18439	22.0
298.24939	22.0
298.29047	25.0
299.11517	22.0
299.14377	18.0
301.22067	11.0
302.02072	19.0
302.20895	20.0
303.23254	17.0
307.23987	86.0
309.25049	19.0
313.18549	37.0
314.18652	46.0
314.23822	18.0
322.13461	27.0
325.21384	15.0
325.25137	191.0
326.25632	99.0
327.25858	47.0
328.86627	29.0
329.23306	39.0
334.65652	25.0
341.16525	24.0
341.20798	20.0
341.40283	12.0
342.30063	24.0
343.15613	44.0
343.26181	1205.0
344.21332	20.0
344.26389	365.0
345.19623	19.0
345.26968	78.0
346.27985	22.0
360.76266	44.0
362.97552	22.0
366.16211	21.0
407.29108	28.0
408.32834	12.0
412.20975	23.0
426.21124	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000201
PEPMASS=343.262934
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=42.5
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0214; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000201
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000201
SCANS=487
ADDUCT=[M+H]+
EXACTMASS=342.255634130597
FORMULA=N/A
SPLASH=splash10-0006-2419000000-11b47fb20228a855805d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.23116	1470.8
53.20993	1542.8
55.05457	6241.9
57.12695	1572.9
58.20369	1762.8
67.05442	18603.2
69.06993	2533.3
71.82865	1623.7
79.05431	16765.6
81.06996	25231.2
88.25782	1991.7
91.05434	18612.1
93.07004	29722.8
95.04921	3535.0
95.08568	20864.7
96.73267	2407.8
105.07005	28509.9
107.08561	25409.6
109.06512	2411.5
109.10129	9553.0
111.92608	2083.4
117.06991	8193.2
119.08571	23404.2
121.10132	14291.4
121.37315	2000.9
131.08582	10857.4
133.10135	18100.6
135.11703	13704.6
135.15845	2200.6
143.0858	5175.6
145.10149	9947.3
147.11694	9704.2
149.1328	5475.7
150.00383	2167.7
155.08554	3469.2
159.11708	7492.2
161.13269	6402.9
163.1483	3829.4
167.10713	2508.3
168.42229	1775.9
171.11688	4384.1
173.13249	9263.2
175.14822	6014.9
175.48912	1674.2
181.12247	2433.8
184.54996	2168.0
185.13287	3404.3
186.20488	1920.4
187.14847	3846.4
193.12251	4561.5
199.14825	1735.6
201.16393	3132.1
207.1384	3633.7
215.17964	6748.6
216.28239	3432.2
216.29448	3763.8
221.15338	2902.0
233.15352	4729.2
233.25189	1748.8
247.16943	4930.1
249.18381	2405.2
261.185	4279.4
281.22623	2462.3
283.24258	14519.1
307.24152	10641.7
325.21826	3254.7
325.25262	45683.2
342.92337	2929.0
343.26324	402278.6
343.59225	2341.0
369.44833	1778.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000202
PEPMASS=343.263065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000202
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000202
SCANS=488
ADDUCT=[M+H]+
EXACTMASS=342.255765303208
FORMULA=N/A
SPLASH=splash10-0006-4925000000-99e40508ec9fc8d87028
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05269	795.8
55.05313	3010.5
55.05357	10344.0
55.05401	16985.2
55.05445	19919.5
55.05489	14182.9
55.05532	7531.3
55.05576	1497.7
57.0694	3784.3
57.06986	5704.2
57.07032	5860.8
57.07079	4098.0
57.07125	1705.2
65.85263	2236.0
65.8532	4948.0
65.85378	6680.2
65.85435	6084.5
65.85492	3673.6
67.05169	2067.6
67.05228	4187.1
67.05287	13070.8
67.05346	26822.0
67.05405	41429.7
67.05464	41218.6
67.05523	25796.9
67.05582	11426.1
67.0564	1508.5
69.06842	3497.8
69.06904	7485.3
69.06966	10179.8
69.07027	9567.9
69.07088	6184.5
69.0715	2523.2
70.84436	2672.2
70.845	4771.0
70.84564	5695.3
70.84628	4774.2
70.84692	2668.6
72.60329	2590.1
72.60395	5082.9
72.60461	6531.7
72.60528	5756.7
72.60594	3269.3
79.05132	1329.5
79.05206	5271.3
79.05282	11880.6
79.05357	18974.2
79.05433	20632.8
79.05508	13849.0
79.05584	6736.9
79.05659	2383.8
80.44715	2426.0
80.44792	4251.5
80.4487	5231.4
80.44947	4699.5
80.45025	3060.4
81.06662	2623.3
81.06741	7304.7
81.06818	22121.2
81.06897	40468.8
81.06976	56942.2
81.07054	48818.9
81.07132	29186.1
81.07211	10578.6
81.07289	1683.9
83.08238	1907.4
83.0832	7312.3
83.08401	18021.8
83.08482	29751.4
83.08563	33695.1
83.08645	22921.7
83.08726	11483.9
83.08807	2317.5
91.05104	2626.7
91.05198	9911.3
91.05291	19242.3
91.05384	28797.4
91.05477	27212.7
91.0557	16900.7
91.05664	7433.1
91.05757	1356.8
93.06586	1575.6
93.06683	4127.2
93.06779	13682.2
93.06876	27501.1
93.06973	41533.0
93.07069	38572.3
93.07165	23254.8
93.07262	8929.4
93.07358	881.6
95.08109	2289.5
95.08209	6292.3
95.08308	21614.0
95.08408	44664.3
95.08508	69364.1
95.08607	69139.4
95.08707	43782.2
95.08806	20149.3
95.08906	4008.7
95.09005	15.0
105.06532	1216.1
105.06647	5857.9
105.06763	17739.4
105.06879	30481.5
105.06994	37611.4
105.0711	27823.9
105.07225	15519.3
105.07341	4878.6
105.07456	2187.5
107.07992	1510.7
107.08111	3875.9
107.0823	12110.9
107.08349	31063.0
107.08468	51743.4
107.08587	62414.4
107.08706	45368.5
107.08825	24874.7
107.08944	6954.4
107.09062	898.8
109.09646	2164.2
109.09768	9658.7
109.0989	26361.2
109.10013	44411.4
109.10135	52541.4
109.10257	37183.1
109.1038	19750.9
109.10502	5203.5
109.10624	643.2
118.54387	2999.5
118.54525	4564.3
118.54664	5303.0
118.54803	4757.8
118.54941	3185.4
119.07906	1028.9
119.08046	3492.6
119.08186	13271.2
119.08325	31008.0
119.08465	50135.7
119.08604	54777.6
119.08743	36978.7
119.08883	18766.4
119.09023	4866.3
119.09162	621.9
121.09466	765.8
121.09608	4910.7
121.09752	18681.1
121.09895	39322.0
121.10038	61426.3
121.10181	62260.6
121.10324	40524.9
121.10467	19693.1
121.1061	5496.9
121.10753	1627.2
129.06728	3198.1
129.06886	5250.2
129.07043	6232.5
129.07201	5620.0
129.07358	3785.5
131.0816	2409.9
131.08321	6579.2
131.08482	10659.7
131.08643	11352.3
131.08804	8180.5
131.08965	3740.7
133.09386	330.1
133.0955	4137.1
133.09715	16921.5
133.0988	33842.6
133.10045	51108.9
133.1021	48124.4
133.10374	30204.0
133.10539	13631.2
133.10704	3648.0
133.10869	994.6
135.10905	716.4
135.11073	3445.8
135.11243	12882.9
135.11411	27613.3
135.1158	43512.6
135.11748	45122.3
135.11917	29719.9
135.12085	14783.6
135.12254	3973.9
135.12422	541.7
145.09406	1563.4
145.09593	4246.3
145.09781	11145.7
145.09969	18813.4
145.10156	21035.9
145.10344	14060.5
145.10532	6767.4
145.10719	1011.1
147.10899	2244.2
147.11092	8308.1
147.11282	26157.0
147.11475	45595.6
147.11665	60380.9
147.11858	47641.9
147.12048	27611.8
147.12241	8977.1
147.12431	1579.4
149.12535	1939.8
149.1273	8455.1
149.12927	20837.6
149.13123	34418.2
149.13318	39388.0
149.13513	27531.5
149.13708	14628.7
149.13904	3825.4
149.14099	559.7
159.10965	1959.3
159.1118	5248.2
159.11395	12998.5
159.1161	17563.1
159.11826	14122.9
159.12041	7873.7
159.12257	3281.1
159.12473	1288.7
161.1232	390.2
161.1254	6288.6
161.12758	22913.4
161.12978	41513.6
161.13197	57168.9
161.13417	47801.5
161.13637	28720.7
161.13857	11209.0
161.14076	2698.5
163.10626	3313.5
163.10849	6713.1
163.11073	9187.9
163.11296	8915.0
163.1152	6124.8
163.11743	2717.1
163.1398	1281.9
163.14204	3541.8
163.14427	8551.0
163.14651	14487.8
163.14874	15327.5
163.15099	9659.8
163.15323	4183.5
163.15546	1564.1
167.10001	2106.7
167.10233	6122.5
167.10464	10432.7
167.10696	11862.8
167.10928	9288.9
167.1116	4810.6
167.11392	1481.3
171.11235	3936.9
171.11476	6496.7
171.11716	7110.4
171.11955	5197.6
171.12196	2208.2
173.12192	480.1
173.12437	3231.3
173.12682	12265.4
173.12926	24444.2
173.1317	36483.3
173.13416	33552.9
173.1366	20423.2
173.13904	8438.3
173.14148	1432.6
175.13892	1854.1
175.1414	8722.9
175.14389	18768.1
175.14638	29278.3
175.14886	28743.3
175.15135	18063.4
175.15384	8241.6
175.15634	1893.0
179.0985	2269.9
179.10107	5729.0
179.10364	10091.1
179.10622	12585.8
179.10878	11255.0
179.11136	6933.9
179.11394	2570.8
181.11433	2367.8
181.11694	6374.1
181.11957	10923.2
181.12218	13090.1
181.12479	11240.2
181.12741	6756.0
181.13002	2635.7
185.12512	2129.5
185.12782	5006.5
185.13052	7462.4
185.13322	7749.5
185.13593	5656.2
185.13864	2655.8
187.13939	2277.7
187.14214	9202.1
187.14488	16580.9
187.14763	21947.6
187.15038	17400.6
187.15312	10206.9
187.15587	3370.4
187.15862	1324.1
189.15599	2154.8
189.15878	5990.4
189.16158	9823.9
189.16437	10975.6
189.16716	8649.5
189.16995	4640.5
189.17274	1535.5
193.11537	1808.5
193.11826	4674.2
193.12114	6634.1
193.12402	6314.8
193.12689	4112.9
201.1525	2674.0
201.15556	12286.8
201.15863	26745.7
201.16168	42339.3
201.16475	44528.1
201.16782	29887.1
201.17088	15449.3
201.17393	4292.5
201.177	396.1
207.12842	1737.9
207.13161	4836.2
207.13481	8749.3
207.13802	10952.1
207.14122	9772.2
207.14441	6065.4
207.14761	2489.3
215.16614	632.2
215.16953	4872.9
215.17293	14767.3
215.17632	25586.3
215.1797	33105.9
215.18309	25311.5
215.18648	14510.4
215.18987	4243.3
215.19325	613.6
221.14824	2167.8
221.15176	4936.0
221.1553	6416.6
221.15883	5563.1
221.16235	3214.7
233.14046	1634.3
233.14427	6928.0
233.1481	13419.8
233.15192	19814.3
233.15573	17904.2
233.15956	10604.6
233.16338	4000.1
233.16721	1662.6
240.21353	777.0
240.21753	4215.9
240.22151	17855.4
240.22551	42595.2
240.22951	69418.0
240.23351	76627.7
240.2375	52045.6
240.2415	26641.0
240.2455	6746.6
240.2495	988.9
247.15805	2229.4
247.16222	5553.7
247.16638	12971.3
247.17056	15389.7
247.17473	11149.4
247.17889	4654.1
247.18307	1830.0
261.16928	1786.5
261.1738	5214.6
261.17834	12327.3
261.18286	19993.4
261.18741	21450.0
261.19193	14369.4
261.19647	7232.1
261.20099	2313.6
283.2236	2079.5
283.22873	6806.6
283.23386	14580.7
283.23895	22908.6
283.24408	22939.6
283.24921	14499.5
283.2543	6623.7
283.25943	1237.5
307.22662	2614.6
307.23239	6168.9
307.23816	14036.5
307.24396	16632.6
307.24973	12174.7
307.25552	5006.4
307.26129	1850.7
325.22955	886.8
325.23584	5665.7
325.24216	15176.1
325.24844	25410.6
325.25473	29762.6
325.26105	20961.1
325.26733	11061.4
325.27362	2351.8
343.16971	1445.7
343.17654	4435.3
343.18338	12263.4
343.19019	13718.6
343.19702	7525.8
343.20383	4141.9
343.21741	2797.4
343.22424	9237.0
343.23105	9970.2
343.23788	22444.3
343.24472	78493.7
343.25153	190110.9
343.25836	311503.2
343.2652	352414.8
343.272	244549.1
343.27884	129640.1
343.28568	38694.3
343.29248	12264.3
343.29932	8378.1
343.30615	6125.9
343.31305	12224.0
343.31989	909.2
344.24353	618.9
344.2504	6111.2
344.25723	13653.8
344.2641	21646.6
344.27097	21810.6
344.2778	14196.0
344.28467	6963.2
344.29153	2241.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000203
PEPMASS=343.263028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=60.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0213; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000203
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000203
SCANS=489
ADDUCT=[M+H]+
EXACTMASS=342.255728059995
FORMULA=N/A
SPLASH=splash10-05mo-8910000000-6fe0b99dfa12fad10672
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03946	11712.7
55.05512	51685.6
57.07075	3042.0
58.53819	2256.3
65.03948	5360.7
67.05135	3520.4
67.05506	120512.7
67.48876	2118.7
69.03393	3765.9
69.07073	22922.3
71.05002	5548.9
77.03926	2483.3
79.05494	84616.3
81.07055	107764.2
83.08641	17369.2
85.06539	3967.7
91.05476	95771.3
92.30495	5090.5
93.07045	103425.1
95.04976	20205.1
95.08607	91132.2
97.06548	2645.2
103.05477	4141.6
105.04498	4711.4
105.07029	121685.4
105.07581	1828.2
107.08594	74954.2
109.06514	4824.9
109.09479	3384.4
109.10154	49191.4
115.05493	4712.2
117.07045	23575.2
119.07787	4080.8
119.08584	79664.5
121.10131	45214.2
123.08126	2800.4
128.06238	5969.7
129.07013	11331.3
130.07806	4511.5
131.08583	37381.1
133.1011	39982.2
135.08113	3768.8
135.11693	32144.0
142.07799	3945.2
143.08533	13370.9
144.09341	4920.1
145.10121	25703.1
147.11691	35882.7
149.13261	26546.5
156.09338	4805.4
157.10126	11192.0
159.11707	18395.9
161.09709	3641.6
161.13264	28490.0
163.14844	8885.9
171.11671	13154.9
173.13277	27093.0
175.14885	20756.2
179.10626	3986.1
181.12263	3544.5
183.11743	2662.1
185.13281	11457.6
187.14806	13437.7
189.16322	4229.7
197.13258	3837.1
199.14622	2977.4
201.16338	14888.2
207.13782	6042.2
215.14499	3306.0
215.17934	15725.4
221.15308	4425.5
229.15874	2807.8
233.1537	18282.4
235.17023	3389.7
247.16862	17799.1
261.18478	5309.5
281.22519	3290.4
283.24127	14363.3
287.19968	3110.6
307.24249	10301.8
325.2518	12213.3
343.26413	54351.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000204
PEPMASS=343.262931
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=33.33
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0214; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000204
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000204
SCANS=490
ADDUCT=[M+H]+
EXACTMASS=342.25563084321703
FORMULA=N/A
SPLASH=splash10-0006-7937000000-b1146f56a6bbb5870249
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.46863	2154.1
55.05502	4313.8
58.35555	1700.2
61.61665	1952.4
67.05506	11102.9
69.07062	4626.3
69.26064	2480.8
70.43462	1843.2
79.05493	4571.8
81.07053	21604.8
83.08621	5057.2
91.05481	4146.2
93.03728	2348.2
93.07049	12500.1
95.08614	17202.9
105.07008	10907.4
107.08587	9097.7
109.10165	11249.4
115.10004	2049.8
119.08559	10442.7
121.10155	11678.2
133.10146	6504.4
135.11691	10993.0
147.11693	10309.0
149.13225	6825.1
159.11681	3557.2
161.13246	5367.0
163.14856	4424.0
173.13252	3759.0
175.14807	4295.8
184.0733	3166.1
189.16211	2437.2
201.16441	5088.8
215.14407	2849.4
215.17993	6681.6
233.15369	4937.9
235.73135	2040.9
242.87897	2235.1
247.16818	2778.8
261.18552	2852.1
272.77905	2676.3
283.24194	6594.3
283.44418	2610.5
307.24231	4430.6
325.25241	10846.1
343.01727	2454.1
343.26297	79851.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000205
PEPMASS=343.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0213; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000205
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000205
SCANS=491
ADDUCT=[M+H]+
EXACTMASS=342.25569988
FORMULA=N/A
SPLASH=splash10-0006-1958000000-1f81b6e5cdbf356c6dbb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.00742	18.0
79.05293	30.0
81.06828	82.0
83.08692	68.0
93.06916	49.0
95.08756	75.0
100.1963	31.0
101.96052	26.0
105.07015	25.0
107.08676	105.0
107.53294	21.0
109.09906	90.0
110.10583	18.0
111.07784	18.0
119.08479	187.0
121.10179	140.0
122.10585	25.0
123.07578	27.0
123.11369	52.0
125.063	17.0
128.14072	40.0
133.10167	176.0
134.09837	16.0
135.11446	164.0
139.10965	17.0
143.08234	28.0
146.10535	27.0
147.1154	123.0
148.11832	44.0
149.13094	84.0
150.13617	26.0
152.14888	24.0
153.08876	65.0
156.09087	34.0
157.08467	12.0
159.1169	26.0
160.09026	31.0
160.12163	11.0
161.09776	17.0
161.13351	100.0
162.13672	30.0
163.14722	26.0
167.10751	148.0
170.10825	28.0
171.08238	30.0
171.1143	18.0
173.13309	66.0
174.13373	14.0
175.11975	24.0
175.15027	43.0
177.09599	23.0
177.13242	56.0
177.16667	48.0
181.11891	30.0
182.10834	17.0
183.11807	21.0
185.12703	17.0
186.14941	30.0
187.14839	51.0
189.1255	20.0
189.1636	80.0
190.12894	22.0
193.12502	44.0
195.14058	53.0
197.13312	50.0
197.16907	44.0
201.1627	160.0
203.1797	20.0
211.15118	26.0
213.15768	22.0
215.13995	22.0
215.18338	142.0
215.48553	23.0
215.62506	28.0
216.18932	41.0
217.15114	30.0
217.19794	28.0
221.15656	23.0
229.16081	86.0
229.21063	26.0
231.17268	21.0
232.13448	12.0
233.15083	126.0
235.16905	37.0
240.20259	25.0
240.23346	15.0
241.19656	37.0
243.13878	17.0
243.17628	27.0
247.16608	139.0
248.17056	45.0
249.18292	39.0
250.19035	23.0
257.18939	38.0
259.16263	26.0
261.08185	17.0
261.15073	28.0
261.18527	47.0
261.22595	17.0
269.19379	27.0
275.19485	20.0
277.65201	20.0
279.22266	17.0
280.07687	27.0
281.23099	47.0
283.13113	18.0
283.23956	139.0
284.24158	23.0
287.19064	23.0
297.23911	33.0
298.25974	19.0
303.22333	39.0
307.24127	104.0
308.24515	28.0
308.26956	21.0
309.18842	22.0
309.5799	28.0
312.73959	27.0
318.8898	22.0
325.21967	23.0
325.25565	204.0
326.25693	50.0
338.16403	20.0
339.88971	15.0
341.27896	48.0
342.26828	20.0
343.04672	14.0
343.15195	21.0
343.17703	36.0
343.21194	16.0
343.26172	1491.0
344.06433	13.0
344.2681	422.0
345.26855	91.0
345.30994	20.0
357.65015	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000206
PEPMASS=343.262903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0214; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000206
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000206
SCANS=492
ADDUCT=[M+H]+
EXACTMASS=342.25560341
FORMULA=N/A
SPLASH=splash10-0006-0439000000-8fb0e8cc87bdfe916aea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.00308	22.0
81.07133	82.0
83.08489	30.0
93.06303	31.0
95.08457	60.0
96.09061	22.0
97.10162	27.0
105.0675	33.0
105.75802	18.0
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326.24527	40.0
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341.25836	70.0
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343.14447	28.0
343.18423	24.0
343.26218	1631.0
344.21124	106.0
344.26486	613.0
344.68158	27.0
344.81927	14.0
345.07761	21.0
345.24304	45.0
345.2774	30.0
346.11243	20.0
346.18747	22.0
347.65421	11.0
347.87756	18.0
370.88965	24.0
394.02734	20.0
439.35367	27.0
449.2652	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000207
PEPMASS=343.262911
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0214; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000207
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000207
SCANS=493
ADDUCT=[M+H]+
EXACTMASS=342.25561149000004
FORMULA=N/A
SPLASH=splash10-0006-0559000000-7d5df668872d5c54dbae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06701	83.0
91.05054	21.0
95.08453	45.0
107.06733	27.0
107.08301	40.0
109.1019	43.0
119.08745	59.0
135.1153	41.0
136.11745	22.0
141.00229	25.0
143.08536	57.0
145.10083	46.0
147.11513	30.0
148.12015	14.0
149.13173	61.0
153.09087	45.0
155.08328	32.0
161.13399	79.0
162.13347	19.0
163.07333	11.0
163.14862	30.0
167.10905	26.0
171.11632	17.0
173.12692	64.0
175.14767	46.0
175.53696	12.0
187.12181	11.0
187.15289	32.0
187.21202	17.0
193.07414	24.0
200.1496	17.0
205.15831	21.0
207.13556	16.0
211.14952	21.0
213.16324	20.0
215.11452	15.0
215.17671	97.0
215.58598	22.0
216.17807	24.0
217.18753	18.0
221.15781	24.0
233.15642	82.0
233.53485	18.0
235.17015	19.0
235.88403	16.0
247.16415	66.0
248.17139	30.0
249.18102	32.0
257.07498	24.0
261.18387	59.0
274.5383	11.0
275.16476	24.0
275.69745	16.0
282.23001	30.0
283.23938	103.0
288.2049	13.0
294.13199	25.0
307.24539	52.0
308.24362	19.0
309.12445	22.0
318.15112	31.0
325.22107	32.0
325.24197	61.0
326.25046	42.0
338.17133	11.0
341.20352	16.0
342.2695	45.0
343.19077	26.0
343.26257	713.0
343.39081	20.0
344.23987	38.0
344.26813	165.0
345.22058	17.0
345.26947	46.0
345.64838	23.0
346.67407	18.0
346.76154	27.0
477.26196	20.0
478.21338	28.0
614.39569	15.0
619.30182	14.0
1111.26721	14.0
1394.56616	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000208
PEPMASS=343.262952
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0213; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000208
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000208
SCANS=494
ADDUCT=[M+H]+
EXACTMASS=342.25565221
FORMULA=N/A
SPLASH=splash10-0006-0948000000-7f125a7d84803b63b5be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05692	52.0
80.73186	43.0
83.08411	32.0
85.06666	23.0
89.05804	22.0
91.05424	31.0
91.51578	28.0
93.0718	61.0
95.08533	59.0
103.7739	37.0
104.06138	28.0
107.08416	188.0
108.08617	24.0
109.09961	154.0
110.02697	35.0
110.10346	31.0
111.0431	23.0
111.08233	30.0
111.11588	18.0
115.05496	35.0
116.97335	16.0
119.08636	168.0
121.10058	297.0
122.10191	28.0
123.07658	24.0
123.11425	17.0
123.98069	28.0
127.07331	27.0
129.07068	22.0
131.08319	75.0
133.10059	324.0
135.07965	23.0
135.11832	134.0
135.61259	20.0
137.1317	35.0
138.05774	12.0
143.08214	19.0
145.10147	97.0
147.07005	13.0
147.11545	249.0
148.11896	21.0
148.69424	36.0
149.13037	169.0
149.24071	15.0
149.61798	20.0
149.67653	16.0
150.13567	61.0
151.10931	34.0
153.09059	133.0
154.99538	28.0
155.07654	25.0
155.10698	31.0
156.09091	24.0
157.09244	14.0
158.07277	22.0
159.11461	101.0
160.12085	16.0
161.12943	194.0
162.13612	36.0
163.0761	33.0
163.10732	17.0
163.1478	352.0
163.18675	19.0
164.14934	44.0
167.08752	22.0
167.10803	54.0
168.10661	34.0
171.08894	24.0
171.11769	136.0
172.1208	63.0
173.13286	171.0
173.44379	16.0
173.50853	14.0
174.13882	54.0
175.10983	75.0
175.14954	259.0
175.47327	22.0
176.15674	75.0
177.09515	23.0
177.12949	26.0
177.16203	57.0
178.13268	25.0
179.10732	100.0
181.12204	214.0
182.11426	17.0
185.13342	22.0
187.14708	271.0
188.12135	23.0
188.14615	18.0
189.11823	46.0
189.16167	46.0
190.17119	24.0
193.12135	117.0
194.12576	18.0
195.13622	31.0
197.13235	44.0
201.12634	27.0
201.16422	186.0
202.13612	18.0
202.65451	27.0
203.1366	20.0
203.1797	85.0
205.15569	30.0
205.19083	21.0
207.09549	15.0
207.13933	112.0
208.14653	30.0
209.15096	31.0
210.15894	20.0
211.15538	14.0
211.61749	23.0
213.16187	53.0
215.1438	102.0
215.17908	113.0
216.18159	33.0
217.19334	27.0
221.1548	106.0
223.14963	22.0
225.16922	23.0
229.19093	15.0
230.15775	21.0
230.19643	22.0
231.13895	17.0
231.1747	16.0
233.10242	36.0
233.15144	123.0
234.16324	19.0
235.16891	203.0
236.17575	30.0
237.1608	54.0
239.18326	16.0
241.17374	22.0
243.16898	19.0
244.17148	21.0
246.90782	16.0
247.11792	14.0
247.1684	215.0
247.8396	20.0
249.18726	105.0
250.18652	23.0
257.13141	15.0
261.18597	146.0
275.19763	23.0
279.22668	18.0
281.18704	35.0
281.2283	188.0
283.23999	194.0
284.25122	51.0
285.22339	15.0
287.20697	25.0
288.62244	32.0
289.2457	20.0
296.18369	21.0
300.10941	20.0
301.22128	28.0
307.16962	17.0
307.23993	119.0
308.25403	39.0
309.25171	29.0
311.2645	29.0
316.60147	35.0
317.07922	21.0
323.11746	16.0
325.18875	21.0
325.25452	443.0
325.37704	17.0
326.25259	115.0
327.21106	38.0
341.27982	33.0
342.20114	33.0
342.99817	24.0
343.26361	3374.0
343.33167	21.0
343.49149	30.0
343.52841	23.0
343.66403	19.0
343.77997	13.0
343.90311	34.0
343.94952	19.0
344.22525	114.0
344.26508	875.0
344.92188	16.0
345.21399	20.0
345.27618	113.0
346.02615	20.0
346.21329	25.0
346.4017	14.0
375.0621	18.0
429.17972	17.0
469.25668	20.0
496.32947	16.0
577.18799	18.0
1018.1441	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000209
PEPMASS=343.262968
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0213; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000209
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000209
SCANS=495
ADDUCT=[M+H]+
EXACTMASS=342.25566810000004
FORMULA=N/A
SPLASH=splash10-0006-0779100000-22cc148453b97640a452
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.0122	23.0
86.55508	12.0
93.07149	44.0
95.08349	66.0
105.0726	29.0
107.09013	34.0
117.06902	29.0
119.08637	46.0
121.1011	47.0
131.09489	26.0
134.57603	21.0
135.11572	18.0
137.1356	60.0
139.0497	18.0
139.07521	17.0
139.11464	30.0
141.09218	19.0
146.10382	26.0
147.11807	25.0
153.08968	30.0
159.11923	11.0
161.13397	43.0
161.83362	15.0
162.13785	17.0
163.1488	99.0
165.09055	30.0
167.08997	33.0
170.1658	11.0
171.1205	31.0
173.13167	49.0
174.14293	22.0
175.46593	14.0
177.16426	29.0
179.1123	24.0
181.12538	20.0
182.12776	22.0
183.11945	18.0
187.14882	60.0
191.10429	22.0
191.58241	28.0
198.14087	21.0
199.14503	39.0
201.16652	86.0
202.16951	16.0
202.38171	16.0
204.13898	23.0
205.01082	32.0
205.17982	38.0
207.05325	19.0
207.14159	21.0
211.11082	13.0
215.18184	21.0
220.85362	21.0
221.15768	82.0
233.13304	25.0
234.15674	23.0
234.59966	23.0
240.22691	16.0
244.18388	19.0
245.15385	57.0
247.13673	19.0
247.17133	21.0
248.89923	22.0
250.1909	38.0
259.02121	33.0
261.17944	45.0
263.05521	32.0
270.97321	21.0
275.19885	13.0
276.2045	20.0
277.02771	25.0
281.23352	19.0
282.23361	18.0
283.24454	49.0
288.2002	23.0
291.16376	19.0
296.21582	23.0
296.9718	15.0
297.01309	28.0
298.25244	26.0
298.66791	35.0
304.67432	25.0
305.01376	23.0
307.24286	41.0
308.23822	19.0
313.20172	20.0
318.98141	18.0
321.02945	19.0
325.25681	80.0
326.2424	36.0
332.22067	18.0
333.13202	31.0
337.15741	22.0
342.25452	20.0
343.26553	652.0
344.10977	18.0
344.16974	16.0
344.27005	168.0
345.07297	14.0
345.27319	33.0
358.9852	18.0
361.10138	23.0
408.07492	17.0
419.02292	11.0
428.96109	18.0
434.16379	23.0
453.14935	22.0
481.20154	15.0
499.1456	27.0
704.79047	21.0
1449.25452	14.0
1484.05103	14.0
1814.98047	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020A
PEPMASS=343.263038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0213; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020A
SCANS=496
ADDUCT=[M+H]+
EXACTMASS=342.255737506289
FORMULA=N/A
SPLASH=splash10-006y-2953000000-c5f7ad8a1b65a667b6ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.7658	883.4
51.846	965.9
55.05468	10069.9
57.03372	1151.6
57.07016	2017.4
61.04004	2564.3
67.05444	19777.6
69.07012	8011.9
71.04935	1759.7
76.02197	2012.3
76.03937	2097.1
77.00577	1431.6
78.30434	1155.1
79.05447	11045.2
81.06994	40696.7
83.04927	1981.8
83.08559	24299.9
85.02835	12122.2
85.06485	3005.2
91.05408	6523.5
91.64537	1063.7
93.0699	21986.5
95.08542	42774.3
97.06439	5194.8
97.10101	5477.3
99.08022	4623.9
105.00036	2808.3
105.03336	2407.6
105.06962	17593.3
107.08539	37103.8
108.08804	1545.8
109.06512	2056.7
109.10106	31317.0
111.04362	2220.6
111.08034	2272.0
116.18317	1419.7
117.06972	4920.0
119.0854	26113.1
121.06489	2229.2
121.10098	50171.7
122.02682	15033.4
123.08047	11986.0
123.1166	9294.7
125.05964	1746.0
125.09585	6622.8
129.06927	2800.2
130.04959	4652.8
131.08559	11124.6
133.06374	1408.6
133.10109	30295.2
134.10474	1922.4
135.08012	5329.3
135.11667	30834.8
137.09584	2950.9
137.13255	2027.8
139.07503	2334.7
141.09064	1933.9
143.08542	5684.8
144.68231	1258.1
145.10106	21456.3
147.08043	3135.7
147.11658	34622.8
148.06023	5017.2
149.09654	9177.2
149.13234	23795.0
150.13539	1775.3
150.1572	1365.7
153.09081	2790.0
154.03839	1297.1
155.08565	2513.1
157.10086	5674.9
159.08098	1550.5
159.1169	15518.5
161.09625	6667.3
161.13235	41466.1
162.13593	1972.8
163.07529	2688.0
163.11154	7841.4
163.14836	16351.4
165.12827	1299.5
167.10634	16217.5
169.10089	8368.9
171.11653	8298.2
173.08099	1392.6
173.09627	7045.1
173.13216	24108.2
174.1357	1735.6
175.11218	5124.4
175.1481	26155.7
177.09058	1763.9
177.12749	5285.9
177.16348	7981.3
179.10626	12123.6
181.10716	1631.1
181.12181	11638.5
183.11662	2020.5
185.13226	5727.7
187.11134	7510.4
187.14809	15899.0
189.09032	1550.6
189.12703	2660.6
189.16373	10377.2
191.10616	10262.6
193.12152	11981.3
194.18976	1432.7
195.13673	2083.5
197.13182	2761.4
199.14731	3169.2
201.12854	2290.5
201.16364	53682.2
202.16484	2031.4
203.17851	4444.0
205.12206	3109.0
205.15877	2136.4
207.13782	10893.2
209.13374	2155.1
211.14851	6186.8
213.1647	3062.2
214.16724	1425.7
215.14244	7995.3
215.17937	20033.6
216.1825	1338.1
221.15335	4522.7
223.16902	2569.3
225.1631	17472.4
227.17924	2050.9
229.15877	8120.1
229.19441	2424.1
233.15361	20759.6
235.14731	7196.7
235.16924	2672.3
240.19574	4852.1
243.17416	17215.5
244.13608	2221.7
247.1684	17244.9
249.18478	3082.5
253.15868	12609.4
261.18454	28240.8
262.18689	1627.8
271.16913	44612.1
272.17313	2612.8
273.18448	2180.8
275.20038	1755.7
279.19476	5508.0
280.19864	1467.7
283.24002	20890.0
284.24493	1773.9
284.64487	1649.9
287.1994	1777.4
289.17905	60165.6
290.18201	9326.1
291.19385	1641.0
307.18948	27379.8
307.24109	16857.7
308.19238	4743.7
325.20227	7213.7
325.25159	23168.4
342.25223	11542.5
343.21115	11934.1
343.26291	125329.5
344.18851	23395.6
344.26575	13392.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020B
PEPMASS=343.263038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0213; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020B
SCANS=497
ADDUCT=[M+H]+
EXACTMASS=342.25573759715803
FORMULA=N/A
SPLASH=splash10-0006-2925000000-15e14332dc2c04d036e7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
49.50235	0.0
49.50269	0.0
49.50301	0.0
55.20483	0.0
55.20522	0.0
55.20561	0.0
55.20716	1000.8
55.20867	0.0
55.20906	0.0
55.20945	0.0
59.58854	0.0
59.58897	0.0
59.58941	0.0
59.59116	959.8
59.59285	0.0
59.59328	0.0
59.59372	0.0
64.72729	0.0
64.72779	0.0
64.72829	0.0
64.73026	1097.7
64.73206	0.0
64.73254	0.0
64.73304	0.0
81.06478	0.0
81.06548	0.0
81.06617	0.0
81.06963	4733.9
81.07376	0.0
81.07446	0.0
81.07515	0.0
83.08092	0.0
83.08164	0.0
83.08236	0.0
83.08524	1980.9
83.08881	0.0
83.08952	0.0
83.09024	0.0
84.70691	0.0
84.70765	0.0
84.70839	0.0
84.71135	975.4
84.71426	0.0
84.715	0.0
84.71574	0.0
93.03562	0.0
93.03648	0.0
93.03732	0.0
93.04073	1029.8
93.04411	0.0
93.04497	0.0
93.04581	0.0
95.07917	0.0
95.08005	0.0
95.08093	0.0
95.08533	4315.0
95.08978	0.0
95.09066	0.0
95.09155	0.0
105.06333	0.0
105.06435	0.0
105.06538	0.0
105.07048	2364.4
105.07557	0.0
105.07659	0.0
105.07761	0.0
107.07757	0.0
107.07862	0.0
107.07967	0.0
107.08492	2590.9
107.09127	0.0
107.09232	0.0
107.09338	0.0
109.09304	0.0
109.09412	0.0
109.09521	0.0
109.10169	3991.1
109.10713	0.0
109.10822	0.0
109.10929	0.0
119.07671	0.0
119.07793	0.0
119.07917	0.0
119.08533	4601.4
119.09148	0.0
119.09271	0.0
119.09394	0.0
121.09243	0.0
121.09369	0.0
121.09496	0.0
121.10127	3949.6
121.10764	0.0
121.10891	0.0
121.11017	0.0
133.09082	0.0
133.09227	0.0
133.09373	0.0
133.10101	5045.3
133.10828	0.0
133.10974	0.0
133.11119	0.0
135.10571	0.0
135.10719	0.0
135.10869	0.0
135.11613	5490.7
135.12511	0.0
135.1266	0.0
135.12808	0.0
141.42006	0.0
141.42165	0.0
141.42325	0.0
141.42963	1084.6
141.43608	0.0
141.43767	0.0
141.43927	0.0
147.1037	0.0
147.10539	0.0
147.10709	0.0
147.11723	4919.7
147.12579	0.0
147.12749	0.0
147.12918	0.0
149.11952	0.0
149.12125	0.0
149.12297	0.0
149.13161	2443.7
149.1403	0.0
149.14204	0.0
149.14377	0.0
159.10663	0.0
159.10854	0.0
159.11044	0.0
159.11806	1286.0
159.12585	0.0
159.12776	0.0
159.12967	0.0
161.11685	0.0
161.11879	0.0
161.12073	0.0
161.13237	8321.2
161.14386	0.0
161.1458	0.0
161.14774	0.0
179.09006	0.0
179.09232	0.0
179.09459	0.0
179.10596	1986.0
179.11736	0.0
179.11963	0.0
179.1219	0.0
187.13025	0.0
187.13268	0.0
187.1351	0.0
187.14725	1621.7
187.15695	0.0
187.15938	0.0
187.16182	0.0
187.60461	0.0
187.60706	0.0
187.6095	0.0
187.61925	1153.6
187.62901	0.0
187.63145	0.0
187.63388	0.0
201.14575	0.0
201.14845	0.0
201.15117	0.0
201.16469	6240.5
201.17836	0.0
201.18108	0.0
201.18378	0.0
207.12337	0.0
207.12621	0.0
207.12903	0.0
207.14034	1153.3
207.15175	0.0
207.15459	0.0
207.15741	0.0
233.13177	0.0
233.13515	0.0
233.13852	0.0
233.15202	1759.9
233.16887	0.0
233.17224	0.0
233.17563	0.0
247.14423	0.0
247.14792	0.0
247.1516	0.0
247.17003	1831.6
247.18472	0.0
247.18842	0.0
247.19211	0.0
260.48996	0.0
260.49396	0.0
260.49796	0.0
260.51389	1202.0
260.52985	0.0
260.53384	0.0
260.53784	0.0
261.15723	0.0
261.16122	0.0
261.16522	0.0
261.18524	1599.8
261.2012	0.0
261.2052	0.0
261.2092	0.0
283.21054	0.0
283.21506	0.0
283.2196	0.0
283.24219	2085.0
283.26022	0.0
283.26474	0.0
283.26926	0.0
307.2124	0.0
307.21753	0.0
307.22263	0.0
307.24304	1163.1
307.26379	0.0
307.26892	0.0
307.27402	0.0
325.21506	0.0
325.22061	0.0
325.22617	0.0
325.254	1807.9
325.27658	0.0
325.28217	0.0
325.28772	0.0
343.18942	0.0
343.19543	0.0
343.20148	0.0
343.22559	2240.7
343.26193	25254.7
343.30402	0.0
343.31006	0.0
343.31607	0.0
344.22293	0.0
344.229	0.0
344.23505	0.0
344.26535	1958.6
344.29565	0.0
344.3017	0.0
344.30777	0.0
373.73218	0.0
373.73904	0.0
373.74588	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020C
PEPMASS=343.263077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020C
SCANS=498
ADDUCT=[M+H]+
EXACTMASS=342.255777405432
FORMULA=N/A
SPLASH=splash10-0007-3926000000-543bb9878f5a22b0473e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.65319	1031.7
53.85689	1030.9
62.20081	899.3
67.05469	4477.1
81.07012	2422.9
83.0857	2232.5
93.07022	1514.4
95.01573	1353.6
95.08546	5644.5
103.64658	1144.5
107.08527	1850.0
109.10126	5556.7
119.08539	2792.7
120.07402	1074.9
121.10136	5159.5
133.10089	2623.6
135.11711	4967.4
147.11687	6115.9
149.13226	4862.8
161.13284	6797.0
162.13672	1171.8
171.11777	1922.8
173.13315	1191.7
175.14845	1496.7
187.14807	1281.4
189.16234	967.6
201.16406	1878.1
215.18031	2063.1
221.15416	1799.5
233.15312	1626.2
243.74237	1121.4
247.17001	2547.9
261.18362	1476.6
283.24124	2317.7
307.24033	1295.3
308.2598	1297.1
325.25266	1379.2
343.18283	1108.7
343.22302	1741.2
343.26337	26037.1
344.26724	2713.7
365.41046	1339.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020D
PEPMASS=343.26309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020D
SCANS=499
ADDUCT=[M+H]+
EXACTMASS=342.255789607047
FORMULA=N/A
SPLASH=splash10-0006-2935000000-bfa500b4e440284821f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05505	3919.2
81.0705	8508.4
83.08646	2490.3
85.06596	2218.3
87.53487	2277.5
91.05473	2949.2
93.07053	7353.7
95.05	2463.7
95.08617	10319.6
105.0704	5646.8
107.08591	6481.9
109.10178	10859.5
116.50809	2479.1
119.08565	6082.6
121.10155	10166.5
123.11715	2662.0
125.9272	2212.4
129.64809	2879.7
130.86266	2469.7
133.10127	8536.6
133.65457	2154.4
135.08098	3454.4
135.1172	13665.8
145.1011	3151.5
147.1171	11256.2
149.13275	8289.7
153.09132	3985.0
159.11673	3871.5
161.13284	10046.1
163.1479	7153.7
171.11708	2721.5
173.13264	8244.9
175.11102	2367.5
175.14818	7967.8
185.13232	3876.2
187.14836	3850.3
189.1638	4980.9
193.1216	3791.2
197.13304	3440.2
201.16446	5354.0
202.62825	2320.6
215.14282	3375.4
215.17969	8242.5
221.15297	2669.7
233.15405	9289.5
235.16794	2351.9
243.17227	2626.3
247.16971	8484.8
261.18643	5338.6
266.06293	2610.1
269.00787	2179.4
283.24203	11642.7
297.13501	2311.2
307.24188	7255.5
325.21671	3501.6
325.25171	13964.4
343.26352	76040.7
343.30548	4012.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020E
PEPMASS=343.263012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0213; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020E
SCANS=500
ADDUCT=[M+H]+
EXACTMASS=342.25571188059604
FORMULA=N/A
SPLASH=splash10-0006-3932000000-60fce71d6ae6e9366f36
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03904	2784.2
79.05492	41361.9
81.0342	2933.6
81.07055	172582.9
83.04987	3919.6
83.08617	46174.2
84.40357	2668.4
85.01124	6524.2
85.06567	13178.2
85.10206	4556.9
85.69779	2568.7
87.02694	117500.9
87.04468	5429.1
91.05472	27671.6
93.07049	102958.2
93.07644	5127.0
95.04963	7368.5
95.08611	151054.1
97.06536	14236.6
97.10191	26013.7
99.04488	3174.6
99.08096	30179.7
105.0704	42159.1
107.04994	3685.5
107.08604	88721.5
109.06503	6087.4
109.10162	96178.6
111.08057	13382.6
111.11732	7358.3
113.0603	6564.1
113.09653	9013.5
117.0702	16289.0
119.08595	57861.3
121.06548	9939.5
121.10149	100245.1
121.11008	5312.6
123.08073	15477.5
123.11719	28625.9
125.09644	34115.4
127.07594	4207.0
129.07065	3991.6
131.08574	30836.5
132.04417	6664.2
133.0912	3862.3
133.10139	78680.1
133.11081	5359.9
135.08124	14739.3
135.11705	160521.5
137.09663	10834.5
137.13306	13123.7
139.07559	7861.6
139.11192	6315.9
141.09102	5932.6
143.08597	8249.4
145.10124	26607.8
147.08055	5800.5
147.117	87137.3
149.09627	12581.9
149.13266	113713.7
151.11157	14857.3
153.09143	12699.4
155.08626	5601.7
155.1069	8565.0
157.10187	12055.0
157.12196	4850.7
159.11685	69125.0
159.12996	4097.8
161.09633	9060.4
161.13257	79400.0
163.11197	21730.7
163.14839	50769.2
165.09106	3727.0
167.10699	23263.4
169.1019	6341.3
169.12236	4943.3
171.11705	29030.8
172.13326	3667.1
173.09573	3413.5
173.11839	6890.2
173.13266	56680.0
175.11227	8609.2
175.14833	61349.0
177.05554	3488.2
177.09174	3064.5
177.12753	91376.6
177.16351	21662.5
179.10674	18596.0
179.14314	7563.4
181.12218	30981.5
183.11807	5502.2
185.09868	3863.1
185.13255	21999.1
187.11278	3936.1
187.14835	42712.9
189.11263	15702.9
189.12816	7584.4
189.16368	30359.8
191.10712	5213.5
191.14372	7690.2
191.1795	6603.7
193.12225	24951.9
193.15926	3489.0
195.13811	50529.2
197.13249	19671.1
199.14864	13425.0
201.12732	7564.6
201.16388	51851.5
203.1436	9216.0
203.18007	9735.2
205.15854	3206.2
207.1386	25384.5
209.15434	9220.8
211.14815	6413.9
213.16338	15104.1
215.14473	22985.9
215.1796	64656.9
217.1584	6365.6
217.19562	4365.2
219.13817	5786.8
221.1544	27732.3
225.1311	15214.6
225.16426	13161.1
227.18013	8613.3
229.09763	6260.7
229.15953	15243.0
229.19565	12407.3
231.17442	7249.9
233.15399	69221.5
235.16942	14171.1
239.18091	3522.0
241.19553	9168.6
243.14151	119791.8
243.17451	7154.6
243.21019	6600.4
247.16949	45277.8
249.18513	10489.2
251.17912	6786.9
251.20256	3262.5
253.1953	7627.3
255.21196	3192.9
259.1651	3207.0
261.18509	44753.9
265.19647	3525.7
267.21118	6019.0
269.18951	3879.1
271.17041	4438.6
271.20654	4877.7
275.20169	10909.9
277.21619	16348.0
281.22641	18416.9
283.21051	6463.3
283.24207	77049.9
283.27142	5199.1
287.20224	8705.7
289.18036	6879.7
293.21191	6210.4
297.25815	4809.0
307.24115	55423.2
325.21808	9874.0
325.25214	101863.0
343.19278	13071.8
343.22983	39031.9
343.2641	459621.2
343.33981	12127.9
343.72302	3433.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020F
PEPMASS=343.263098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020F
SCANS=501
ADDUCT=[M+H]+
EXACTMASS=342.25579793
FORMULA=N/A
SPLASH=splash10-0006-0869000000-9c92b2d139629b34996e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06844	53.0
87.19009	13.0
93.06981	50.0
95.08295	32.0
106.07065	18.0
107.08736	50.0
111.11667	18.0
117.05869	17.0
119.08669	64.0
119.4521	29.0
121.09959	72.0
123.08321	28.0
125.05431	22.0
127.82102	30.0
131.08505	70.0
133.10243	81.0
134.02609	38.0
135.11798	91.0
136.11992	20.0
137.09177	14.0
139.06427	11.0
141.0808	50.0
147.08046	26.0
147.11481	151.0
149.13156	79.0
153.09163	59.0
161.12766	21.0
162.14166	60.0
163.14473	66.0
166.16992	19.0
167.1071	56.0
167.57082	28.0
168.09868	28.0
169.09985	26.0
171.11806	32.0
172.1188	30.0
173.03615	20.0
173.1348	39.0
174.13959	23.0
175.1476	114.0
177.16562	19.0
179.10191	18.0
181.13664	51.0
182.12488	24.0
183.11343	24.0
185.13313	28.0
187.15453	57.0
189.16228	45.0
192.09631	35.0
192.19095	45.0
193.12199	62.0
194.10631	19.0
194.12225	26.0
195.13947	22.0
196.15964	21.0
197.1335	53.0
199.14748	59.0
201.13002	25.0
201.15791	39.0
201.50858	14.0
205.1976	29.0
207.13945	14.0
209.16269	41.0
213.16107	24.0
214.16356	14.0
215.09924	20.0
215.17743	129.0
216.18343	12.0
217.19223	27.0
220.14946	24.0
221.12616	17.0
221.15092	21.0
225.01945	27.0
225.1593	20.0
229.15514	22.0
229.20149	32.0
233.15379	157.0
234.15269	15.0
235.16835	63.0
238.17305	20.0
240.23087	20.0
243.17532	41.0
243.20924	19.0
247.17299	57.0
249.18867	61.0
256.15408	41.0
257.18741	16.0
260.07718	22.0
261.18506	74.0
262.18826	18.0
263.65216	20.0
273.11533	17.0
273.1857	44.0
275.20013	24.0
278.18774	32.0
279.22006	28.0
281.2283	32.0
282.00247	26.0
282.24301	46.0
283.24338	122.0
284.23965	44.0
287.18518	26.0
289.22244	19.0
290.93262	22.0
295.17017	44.0
298.27197	16.0
301.21179	22.0
304.17776	43.0
307.24365	83.0
308.1951	19.0
308.24557	36.0
314.12946	23.0
325.1738	26.0
325.24908	182.0
326.18478	17.0
326.25388	39.0
328.48721	23.0
332.80731	44.0
341.17291	27.0
341.26532	35.0
342.2572	13.0
343.20364	22.0
343.26151	1071.0
344.17465	28.0
344.27042	398.0
344.75079	33.0
345.17154	23.0
345.21487	23.0
345.30545	20.0
346.25735	13.0
349.29007	20.0
373.15024	16.0
391.18686	17.0
394.16675	28.0
423.20963	44.0
440.21991	13.0
501.03003	18.0
521.354	20.0
1952.71069	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020G
PEPMASS=343.263062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020G
SCANS=502
ADDUCT=[M+H]+
EXACTMASS=342.255761523438
FORMULA=N/A
SPLASH=splash10-0pbl-2952000000-a5ecfa0cf489a98c003b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05354	138.1
43.07183	13.0
43.10133	25.1
55.05396	229.2
55.08393	9.0
55.93431	255.5
55.96236	17.0
57.03181	69.2
57.06997	315.4
62.0356	47.6
65.02036	194.7
67.05365	171.1
67.194	18.0
69.07134	202.2
71.04759	153.2
77.03733	309.4
78.98483	40.0
81.06966	582.4
83.08512	504.4
83.61817	39.9
87.06223	97.7
91.33606	6.2
93.07038	310.4
93.50788	32.0
94.00155	109.5
95.0463	97.2
95.08492	576.5
95.12158	17.1
95.33839	7.1
95.35583	24.1
97.06439	47.7
97.10104	190.4
97.14013	7.6
99.0787	325.8
103.01909	47.8
105.0335	916.8
105.0704	240.9
105.27467	9.2
107.08583	839.5
107.12183	14.2
109.10125	1107.9
114.0595	27.4
115.96105	121.3
119.08614	146.4
119.24483	14.0
120.08792	101.0
120.12365	6.0
121.10123	742.0
121.24683	26.2
122.10609	15.0
123.07904	253.0
123.11616	301.4
125.09412	113.0
127.11357	50.0
129.07019	96.1
131.08597	135.3
131.96477	79.7
133.10181	775.1
133.39993	5.0
134.10164	69.0
134.12384	30.0
135.08026	220.8
135.1158	1114.4
135.17714	5.1
137.13194	146.6
137.45453	18.0
140.97162	38.8
141.06804	127.2
141.08475	93.6
145.02686	27.2
147.04546	241.5
147.08432	64.4
147.11635	1163.7
147.271	14.7
147.39351	49.2
147.58395	6.4
149.09651	162.0
149.13203	497.7
150.1322	87.4
151.07285	74.9
153.09032	182.9
154.09637	84.6
155.08269	276.7
155.10385	92.0
157.09862	257.8
159.04779	23.1
159.11383	303.0
159.24525	18.3
159.57968	17.0
160.11667	76.9
160.92159	10.0
161.13168	805.9
161.22171	6.0
162.13702	58.1
163.07607	828.8
163.14653	582.1
164.07713	361.2
164.10353	95.7
164.1516	91.1
165.12189	23.1
166.09329	84.1
167.10641	449.5
171.11906	265.1
171.45457	11.2
173.13011	318.9
174.06596	37.1
175.14832	625.4
175.26965	25.2
177.13008	115.0
179.10623	541.7
181.12199	777.4
182.1261	180.6
184.01883	13.3
185.09004	24.1
185.13464	274.7
185.17049	25.3
187.14713	975.3
187.20547	24.1
189.13071	35.6
189.16351	287.2
191.10765	201.6
191.1348	111.3
191.18092	134.3
193.12473	109.4
195.08591	10.0
195.13599	228.1
195.17004	29.6
197.13736	244.3
197.19963	11.0
198.89435	64.2
201.09464	136.6
201.12521	118.4
201.16473	1484.4
201.40202	12.1
201.60936	50.1
203.17836	262.1
203.21817	10.0
203.31035	12.9
205.15829	187.1
207.13771	314.2
207.19345	13.4
210.14804	94.7
211.14662	216.3
211.1808	193.2
211.20193	34.1
211.23352	5.4
213.16183	84.0
215.17764	279.5
215.31476	19.0
215.58066	19.3
215.94287	22.2
217.15874	59.9
217.19402	322.8
219.13708	162.8
219.16811	124.0
221.15508	226.4
222.60617	20.0
224.17065	35.1
225.16415	294.5
227.10858	97.2
227.18098	96.6
229.13387	32.0
229.15697	128.4
229.19778	321.0
231.10172	89.9
233.15648	661.8
234.15869	78.3
235.16634	269.9
237.98761	5.2
239.02914	74.2
239.17586	129.3
240.22731	164.5
243.17567	112.7
243.21103	412.4
247.09102	155.3
247.17017	372.5
247.24335	5.1
249.18648	17.4
251.17668	248.9
251.84862	30.8
252.17903	20.1
252.84317	140.2
253.03999	48.2
256.04199	25.3
256.2265	12.1
256.98077	119.0
257.03101	113.7
257.22455	84.7
258.18863	119.5
259.19647	40.1
261.18268	988.1
262.18933	270.2
262.23413	43.0
262.26965	9.0
263.19772	71.1
263.64395	10.1
264.79578	63.6
265.14935	91.4
266.78711	91.0
267.20749	25.3
268.98914	72.3
269.19382	39.4
269.78766	91.1
269.95667	14.3
275.20203	230.4
277.21347	35.1
278.83209	32.1
279.17737	83.0
279.20831	37.4
281.22455	173.0
281.36877	23.0
282.23288	17.7
283.20551	182.3
283.24026	1034.4
283.8833	110.6
284.23691	142.5
287.06668	32.7
287.20227	250.6
289.9249	172.5
290.22247	77.1
297.11823	138.0
297.21338	34.5
298.24323	120.5
299.17075	36.2
299.92203	17.0
307.20593	46.0
307.24243	411.6
307.93161	14.2
308.16357	32.2
308.24344	82.3
311.04681	189.2
319.09451	25.1
323.33908	23.1
325.2171	214.1
325.25247	592.7
325.31339	7.6
326.14011	90.0
326.21381	110.5
326.255	8.9
343.17859	345.8
343.26022	2666.1
343.38556	120.2
343.43933	7.2
343.52402	23.1
344.05331	130.2
344.09125	16.0
344.1813	19.0
344.22644	44.1
344.27155	32.2
344.5687	18.5
344.78162	21.7
484.88602	35.6
574.92664	15.0
584.61456	31.6
899.54449	11.0
1036.22095	21.2
1074.67786	31.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020H
PEPMASS=343.263014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0213; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020H
SCANS=503
ADDUCT=[M+H]+
EXACTMASS=342.25571374000003
FORMULA=N/A
SPLASH=splash10-0006-0869000000-e5bd63cd5120d75b78a0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08411	24.0
85.0278	146.0
95.08495	79.0
96.74658	35.0
105.04448	29.0
105.06931	40.0
107.08665	52.0
115.05537	20.0
116.55658	16.0
117.05807	30.0
119.05506	34.0
119.08397	75.0
119.15047	26.0
120.09002	24.0
121.1022	163.0
122.10675	35.0
123.11278	17.0
123.31953	18.0
131.07388	23.0
133.10417	97.0
134.088	36.0
134.10219	49.0
134.56657	24.0
135.08134	22.0
135.11685	178.0
136.68579	23.0
141.97571	32.0
143.08508	38.0
144.06589	27.0
144.10567	46.0
145.07225	40.0
147.11787	222.0
149.13306	80.0
151.15276	22.0
151.23541	13.0
153.0923	35.0
156.23863	19.0
157.09807	53.0
159.11911	76.0
160.12013	21.0
161.09396	18.0
161.13304	91.0
162.09224	22.0
162.13945	34.0
163.11717	27.0
163.14638	192.0
165.16153	22.0
167.08339	21.0
167.12123	41.0
169.07668	13.0
169.10376	35.0
170.05444	30.0
170.10767	21.0
171.11336	49.0
173.12576	32.0
175.08556	28.0
175.10954	34.0
175.14487	75.0
175.24156	16.0
177.12642	49.0
177.16388	89.0
178.16081	12.0
179.1039	51.0
181.07617	35.0
181.12157	118.0
181.3036	21.0
185.13211	20.0
187.14925	81.0
189.16159	87.0
189.82188	15.0
191.14157	32.0
191.17473	22.0
193.11917	118.0
195.12947	28.0
196.12505	23.0
197.12831	14.0
197.81366	17.0
199.89775	22.0
201.1674	40.0
202.16649	33.0
203.10486	13.0
203.14018	26.0
205.1642	36.0
207.13251	68.0
208.13808	21.0
209.14403	22.0
211.14752	24.0
211.17726	30.0
213.16382	33.0
215.14594	42.0
215.18057	130.0
215.4738	17.0
217.13014	33.0
217.15443	28.0
217.20131	29.0
221.15807	58.0
223.17171	31.0
224.10413	17.0
225.89955	16.0
228.04091	30.0
229.1967	25.0
230.18839	16.0
233.1546	199.0
234.11526	21.0
235.1698	83.0
239.1861	32.0
241.15491	18.0
241.8474	32.0
242.28856	26.0
243.13896	30.0
243.17621	35.0
243.21263	29.0
245.18002	26.0
245.78275	17.0
247.1658	59.0
249.18361	116.0
250.19453	20.0
256.1539	31.0
257.22321	21.0
259.20285	23.0
261.18005	31.0
262.11493	19.0
265.19055	16.0
267.20856	46.0
268.22797	17.0
271.28387	27.0
275.20105	32.0
280.24197	29.0
281.22919	46.0
282.23175	21.0
283.20895	37.0
283.23962	212.0
283.28629	31.0
284.24142	27.0
286.21609	22.0
287.20325	76.0
288.19904	21.0
291.65308	26.0
293.67834	35.0
297.13934	17.0
298.26849	39.0
301.20615	22.0
303.68008	26.0
305.20474	21.0
307.12207	47.0
307.19363	30.0
307.242	104.0
308.23676	16.0
309.15808	23.0
309.26654	32.0
316.2851	38.0
323.66989	20.0
323.88443	42.0
324.13434	12.0
325.25586	248.0
326.25275	100.0
327.15826	20.0
327.25522	29.0
329.23682	48.0
333.69678	22.0
336.29126	24.0
341.09268	21.0
341.11981	25.0
341.24982	16.0
341.31747	21.0
342.2756	49.0
342.3288	11.0
343.18091	25.0
343.21808	54.0
343.26318	1449.0
343.33084	26.0
343.97263	23.0
344.19272	18.0
344.22052	26.0
344.26849	441.0
344.54166	16.0
344.61279	18.0
344.66245	22.0
344.73758	16.0
345.22238	20.0
345.28256	83.0
346.27847	70.0
346.3125	21.0
346.5032	21.0
346.59061	23.0
346.67987	15.0
347.81934	17.0
348.27274	24.0
364.76019	41.0
403.19504	16.0
452.99136	25.0
482.22015	15.0
490.31982	23.0
534.31793	16.0
550.24988	14.0
726.42975	22.0
1441.29102	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020I
PEPMASS=343.263049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0213; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020I
SCANS=504
ADDUCT=[M+H]+
EXACTMASS=342.25574871000003
FORMULA=N/A
SPLASH=splash10-0006-0449000000-adce8e8fef988dcd68ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.10651	16.0
79.05411	42.0
81.07005	81.0
83.08814	74.0
85.02846	59.0
87.0254	85.0
90.02312	35.0
91.05408	32.0
93.0676	103.0
95.01535	21.0
95.08563	53.0
95.48923	40.0
99.07891	21.0
99.45032	12.0
104.58215	26.0
105.07124	50.0
106.39888	36.0
107.08569	154.0
108.0864	24.0
109.10314	163.0
111.08151	19.0
117.0705	34.0
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121.09959	254.0
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135.07964	43.0
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135.27431	17.0
136.11835	26.0
137.09605	21.0
139.0742	11.0
139.10994	19.0
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145.1031	64.0
146.05617	22.0
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149.13245	300.0
151.13727	33.0
153.06772	26.0
153.09448	55.0
157.0161	21.0
157.10048	20.0
159.11995	110.0
161.13324	219.0
163.11067	104.0
163.14714	153.0
164.11301	20.0
164.1557	45.0
166.20639	22.0
167.10344	33.0
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169.0997	55.0
171.11719	116.0
173.13403	164.0
175.14655	91.0
177.12566	66.0
177.16541	42.0
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183.17584	32.0
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186.09203	29.0
186.12616	22.0
187.14671	55.0
188.6501	30.0
189.12602	64.0
189.16335	71.0
191.09959	20.0
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197.11446	17.0
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285.11673	28.0
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286.0914	21.0
287.15024	29.0
287.20432	55.0
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288.20905	28.0
289.13724	32.0
295.17682	24.0
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297.25342	33.0
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307.24353	132.0
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323.1955	25.0
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326.16718	28.0
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328.20718	12.0
328.2728	15.0
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333.66101	24.0
340.43964	12.0
341.19516	63.0
341.25851	47.0
341.53317	22.0
341.69275	14.0
342.29416	20.0
342.68954	18.0
343.18176	50.0
343.26334	4695.0
343.53964	14.0
343.79965	16.0
343.91998	19.0
344.08344	25.0
344.22861	82.0
344.26877	1389.0
344.41086	13.0
344.47153	11.0
344.6651	14.0
344.94333	16.0
345.10468	11.0
345.19125	46.0
345.27225	93.0
346.21484	13.0
346.29239	20.0
346.55164	15.0
346.60718	14.0
350.13837	22.0
359.21017	14.0
363.22791	14.0
368.63351	11.0
394.14127	13.0
400.22284	18.0
402.18356	17.0
419.23706	25.0
438.33698	24.0
558.36121	22.0
615.60895	12.0
1594.07324	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020J
PEPMASS=343.263183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020J
SCANS=505
ADDUCT=[M+H]+
EXACTMASS=342.255882656274
FORMULA=N/A
SPLASH=splash10-0007-2934000000-09b8426c5d93a6bfd037
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.67698	904.4
67.05439	1694.4
81.06986	5070.3
83.0854	2249.5
84.57492	1213.1
93.06976	4192.7
95.08543	6712.1
103.42641	1354.3
105.06968	2985.9
107.08556	5944.3
109.10121	8284.0
111.23002	1081.3
113.31956	1006.7
119.08525	5166.5
121.10119	7244.1
123.11667	1325.5
132.86565	1201.5
133.10124	3777.0
135.11688	9132.4
141.00633	1351.0
145.10075	1368.6
147.11713	7769.2
149.13232	7234.0
159.11655	1630.4
161.13234	5454.0
163.11201	1546.6
163.14803	2936.5
167.10635	1975.5
171.11729	1407.1
173.13225	4723.1
174.34268	1506.4
175.14742	2768.6
179.10645	1615.4
185.13213	1695.2
187.14818	2792.7
195.13745	1655.7
201.16354	2425.4
207.13707	2000.1
211.14769	2392.6
215.14296	2150.1
215.17996	7648.0
221.15338	1623.9
229.40071	1248.8
233.15392	5595.0
235.16847	1775.8
247.16846	2981.9
249.1825	1167.5
261.18423	3596.9
283.24097	4988.3
290.05792	1220.4
307.2413	2351.7
325.25302	4710.2
343.22507	4299.9
343.2627	39399.2
343.30502	1887.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020K
PEPMASS=343.263139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020K
SCANS=506
ADDUCT=[M+H]+
EXACTMASS=342.25583944
FORMULA=N/A
SPLASH=splash10-0006-0449000000-a15daa5f7c0ce80242fa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.0676	61.0
121.10049	21.0
129.26797	33.0
133.10468	15.0
143.01859	17.0
147.30164	18.0
163.07896	19.0
164.13791	14.0
165.09494	23.0
167.10188	35.0
172.95427	16.0
173.13564	39.0
187.0193	17.0
195.13354	21.0
207.02769	34.0
211.0582	11.0
215.18161	32.0
248.93523	41.0
249.18704	20.0
262.9729	25.0
276.94348	19.0
278.0426	13.0
283.24054	40.0
284.24741	19.0
284.59872	25.0
291.12357	18.0
306.04999	34.0
307.23877	24.0
307.38074	21.0
312.97397	17.0
320.0076	26.0
321.99036	22.0
323.02277	23.0
325.24854	59.0
326.255	11.0
341.07141	19.0
341.20923	39.0
341.83636	18.0
343.22888	44.0
343.26794	144.0
344.26611	33.0
344.60715	21.0
344.93549	17.0
407.00476	15.0
409.13226	21.0
420.77646	20.0
733.98547	49.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020L
PEPMASS=343.263193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020L
SCANS=507
ADDUCT=[M+H]+
EXACTMASS=342.25589309000003
FORMULA=N/A
SPLASH=splash10-0006-0849000000-ad9b16ff05c9caa4e6cb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.0702	86.0
84.08656	27.0
91.0534	30.0
93.07017	41.0
94.07493	16.0
95.08459	152.0
95.76937	34.0
96.08977	24.0
105.0684	38.0
107.03838	32.0
107.08387	41.0
108.08815	24.0
109.10033	110.0
110.10351	15.0
113.03763	20.0
117.04874	23.0
117.06766	31.0
119.08556	144.0
121.06516	13.0
121.10144	287.0
123.11674	40.0
125.09131	17.0
131.0871	158.0
133.1001	100.0
134.10799	22.0
135.07742	23.0
135.11768	132.0
136.11813	30.0
141.09174	35.0
145.10402	16.0
147.11679	167.0
149.09862	33.0
149.13377	167.0
151.11035	19.0
153.08888	51.0
155.08403	20.0
155.10336	21.0
157.09871	52.0
159.09055	21.0
159.11436	123.0
161.09425	52.0
161.13155	230.0
162.13649	31.0
163.07619	42.0
163.14847	246.0
164.14561	18.0
166.80933	24.0
167.10382	51.0
170.94514	13.0
171.11935	96.0
172.1132	18.0
173.06946	30.0
173.10149	17.0
173.13417	196.0
175.11322	53.0
175.14798	349.0
175.70537	15.0
176.15192	42.0
177.16139	38.0
178.13022	22.0
179.14217	27.0
180.1096	74.0
181.12083	89.0
185.07588	31.0
185.12993	26.0
186.13937	22.0
187.14774	267.0
189.12621	77.0
189.15329	24.0
190.16838	37.0
193.12558	96.0
194.10599	20.0
195.13841	68.0
196.14209	50.0
197.13033	42.0
199.06195	22.0
199.14627	40.0
201.12686	20.0
201.16614	67.0
202.10657	23.0
203.14915	29.0
203.17961	53.0
204.18719	32.0
205.16034	19.0
205.19702	25.0
206.1691	46.0
207.13936	135.0
209.00591	21.0
209.09972	24.0
209.15836	35.0
214.1767	34.0
215.14705	42.0
215.17677	228.0
217.15617	48.0
217.19431	46.0
218.20613	35.0
219.14104	33.0
220.13788	33.0
221.15639	60.0
221.18683	13.0
229.16382	45.0
229.19366	61.0
233.10786	19.0
233.155	133.0
234.15915	37.0
235.1657	58.0
238.87607	37.0
240.22742	17.0
241.19579	25.0
241.22371	33.0
243.21519	39.0
247.13489	24.0
247.17119	63.0
248.17905	24.0
249.17958	127.0
250.1902	25.0
251.18016	53.0
255.2095	35.0
261.09344	23.0
261.18723	118.0
263.19586	25.0
263.22794	20.0
264.77045	20.0
265.19073	45.0
269.19843	23.0
275.12915	18.0
276.20334	29.0
279.20309	31.0
279.25027	30.0
281.22849	71.0
283.20493	53.0
283.24228	181.0
284.24646	12.0
287.20117	28.0
297.2634	28.0
301.2204	17.0
301.2399	26.0
302.22311	22.0
307.242	156.0
308.24268	44.0
309.20782	32.0
320.22543	37.0
322.04532	50.0
324.61758	17.0
325.19882	26.0
325.25009	521.0
325.64056	22.0
326.25443	183.0
327.62833	21.0
331.62985	16.0
333.33801	23.0
341.67691	23.0
342.60022	23.0
343.26331	2912.0
343.42859	11.0
344.26941	629.0
344.33026	21.0
345.27402	102.0
345.9317	17.0
346.45163	13.0
346.50064	28.0
346.66281	11.0
346.71814	17.0
397.22095	29.0
525.1618	15.0
1666.52539	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020M
PEPMASS=343.26316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0211; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020M
SCANS=508
ADDUCT=[M+H]+
EXACTMASS=342.25586045
FORMULA=N/A
SPLASH=splash10-0006-0559000000-b5a4a9ffccdfe602ab9a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.06013	29.0
81.06988	48.0
83.08517	21.0
88.97581	25.0
91.05786	20.0
93.07085	18.0
95.08392	45.0
96.69998	17.0
101.02299	18.0
107.08379	53.0
108.60503	35.0
109.10064	21.0
111.03921	28.0
111.07674	20.0
115.07417	26.0
121.10109	26.0
122.32517	26.0
123.0933	25.0
123.11806	95.0
124.08783	27.0
125.08235	24.0
126.04321	26.0
133.10109	50.0
135.07997	21.0
135.11366	50.0
136.12239	16.0
138.12425	21.0
143.08737	32.0
145.10342	20.0
146.10973	28.0
147.10928	47.0
149.06549	40.0
149.12868	33.0
150.09279	32.0
155.67033	46.0
159.12532	40.0
161.13155	109.0
162.05432	17.0
163.07489	30.0
163.10855	13.0
163.12726	17.0
167.08682	27.0
169.10077	32.0
171.11469	24.0
173.10147	13.0
173.13016	63.0
175.11472	54.0
175.15096	60.0
177.13684	14.0
179.10413	20.0
180.08772	30.0
181.12041	72.0
187.14587	82.0
189.16685	45.0
190.16801	17.0
191.65608	18.0
195.14914	39.0
197.07817	23.0
197.13231	18.0
201.15961	71.0
203.17279	49.0
205.15868	37.0
206.1319	25.0
207.14282	52.0
212.11719	29.0
213.16093	43.0
214.05992	37.0
214.12712	18.0
215.17819	47.0
217.19629	22.0
220.11795	25.0
221.15596	30.0
221.20103	30.0
223.12897	30.0
223.15265	18.0
224.01799	32.0
224.15082	38.0
225.16237	34.0
227.18065	34.0
229.19449	68.0
231.17546	19.0
232.17769	24.0
233.14771	30.0
235.16812	34.0
239.1366	26.0
239.17374	21.0
241.17914	24.0
242.07301	31.0
243.15022	18.0
243.18141	17.0
245.16531	27.0
247.17224	67.0
249.18646	52.0
249.44899	11.0
253.20078	13.0
255.1261	27.0
255.60631	17.0
256.11038	19.0
259.1442	24.0
259.16205	40.0
260.74008	26.0
261.18063	22.0
263.42197	13.0
264.16235	34.0
265.16287	19.0
267.20435	15.0
269.01709	18.0
273.14648	45.0
273.18872	20.0
281.02945	24.0
282.24521	24.0
283.19897	20.0
283.23782	72.0
284.24677	21.0
285.24716	23.0
286.20395	26.0
287.20157	22.0
291.13232	27.0
293.11844	22.0
293.20502	20.0
294.71051	27.0
296.16882	16.0
297.05618	19.0
305.99042	33.0
307.23602	54.0
308.13177	22.0
308.2424	19.0
309.18283	12.0
313.16476	22.0
315.14923	21.0
317.66428	42.0
318.16925	24.0
319.15533	24.0
321.15634	24.0
321.67377	27.0
321.76624	25.0
323.17178	25.0
324.17578	17.0
324.19995	22.0
324.25519	28.0
324.29837	19.0
324.73108	23.0
325.2095	18.0
325.24484	104.0
325.28732	37.0
326.15146	17.0
326.21857	33.0
326.2515	22.0
326.86197	31.0
327.1012	18.0
327.27451	36.0
332.172	27.0
332.32205	13.0
335.7247	27.0
338.12228	19.0
339.10516	40.0
340.62329	25.0
341.10577	54.0
341.22141	36.0
341.25134	123.0
341.3089	17.0
342.18005	19.0
342.24365	90.0
342.56104	21.0
343.14597	47.0
343.26208	789.0
343.83884	12.0
343.86264	12.0
344.05322	23.0
344.15189	23.0
344.21039	53.0
344.26712	324.0
344.633	24.0
345.12518	24.0
345.22147	30.0
345.25278	23.0
346.18097	19.0
347.21823	21.0
348.52744	14.0
349.28754	19.0
352.61093	40.0
362.12909	24.0
372.59232	24.0
379.22076	27.0
381.32083	25.0
396.20129	19.0
422.09656	15.0
428.08606	25.0
429.116	24.0
458.2323	11.0
473.33533	20.0
484.10239	15.0
511.80893	12.0
530.32471	21.0
551.32574	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020N
PEPMASS=343.263262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.021; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020N
SCANS=509
ADDUCT=[M+H]+
EXACTMASS=342.25596152486503
FORMULA=N/A
SPLASH=splash10-0006-4948000000-c88659c22787233334c6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
49.50249	0.0
49.50282	0.0
49.50315	0.0
51.43613	0.0
51.43648	0.0
51.43683	0.0
51.43858	980.1
51.43988	0.0
51.44023	0.0
51.44058	0.0
60.65781	0.0
60.65826	0.0
60.65871	0.0
60.6605	944.3
60.66219	0.0
60.66264	0.0
60.66309	0.0
70.1733	0.0
70.17387	0.0
70.17442	0.0
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70.17887	0.0
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70.17999	0.0
71.09277	0.0
71.09334	0.0
71.0939	0.0
71.09618	925.9
71.09834	0.0
71.09891	0.0
71.09948	0.0
81.06493	0.0
81.06562	0.0
81.06631	0.0
81.06978	4539.4
81.07391	0.0
81.0746	0.0
81.07529	0.0
83.08107	0.0
83.08179	0.0
83.08251	0.0
83.08538	1096.1
83.0882	0.0
83.08891	0.0
83.08963	0.0
93.06474	0.0
93.06559	0.0
93.06644	0.0
93.06985	1602.5
93.07323	0.0
93.07409	0.0
93.07494	0.0
95.07935	0.0
95.08022	0.0
95.0811	0.0
95.0855	2690.3
95.0899	0.0
95.09077	0.0
95.09166	0.0
95.16647	0.0
95.16734	0.0
95.16822	0.0
95.17175	1014.4
95.17526	0.0
95.17615	0.0
95.17702	0.0
95.73966	0.0
95.74055	0.0
95.74144	0.0
95.745	1118.4
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95.75037	0.0
107.07881	0.0
107.07986	0.0
107.08092	0.0
107.08512	2427.1
107.09042	0.0
107.09146	0.0
107.09251	0.0
109.09324	0.0
109.09432	0.0
109.0954	0.0
109.10081	4035.9
109.10727	0.0
109.10835	0.0
109.10944	0.0
111.47581	0.0
111.47693	0.0
111.47805	0.0
111.48251	1019.1
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111.48812	0.0
111.48924	0.0
115.42018	0.0
115.42136	0.0
115.42253	0.0
115.42724	1129.1
115.43198	0.0
115.43315	0.0
115.43433	0.0
119.07815	0.0
119.07938	0.0
119.08061	0.0
119.08555	1300.5
119.09047	0.0
119.09171	0.0
119.09293	0.0
119.92445	0.0
119.92569	0.0
119.92694	0.0
119.93192	1129.5
119.9369	0.0
119.93814	0.0
119.93939	0.0
121.09264	0.0
121.09391	0.0
121.09518	0.0
121.10149	2016.3
121.10657	0.0
121.10783	0.0
121.10909	0.0
127.85628	0.0
127.85765	0.0
127.85902	0.0
127.86451	1200.4
127.87002	0.0
127.87138	0.0
127.87276	0.0
135.10596	0.0
135.10744	0.0
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147.10565	0.0
147.10735	0.0
147.10904	0.0
147.11751	4186.0
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147.12775	0.0
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149.12325	0.0
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149.12669	0.0
149.13361	1639.3
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149.1423	0.0
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161.1189	0.0
161.12083	0.0
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161.14223	0.0
161.14417	0.0
161.1461	0.0
173.11755	0.0
173.11971	0.0
173.12187	0.0
173.13268	1736.6
173.1413	0.0
173.14346	0.0
173.14561	0.0
178.6479	0.0
178.65018	0.0
178.65244	0.0
178.6615	1231.3
178.67061	0.0
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201.14612	0.0
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201.15154	0.0
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201.17618	0.0
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221.13687	0.0
221.13998	0.0
221.15247	1236.8
221.1649	0.0
221.16803	0.0
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233.13219	0.0
233.13557	0.0
233.13895	0.0
233.15245	3888.6
233.16919	0.0
233.17256	0.0
233.17595	0.0
279.09732	0.0
279.10175	0.0
279.10617	0.0
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280.98648	0.0
280.99094	0.0
281.00882	1087.6
281.0267	0.0
281.03116	0.0
281.03561	0.0
283.21106	0.0
283.21558	0.0
283.22009	0.0
283.23819	1772.7
283.26074	0.0
283.26526	0.0
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294.38553	0.0
294.39032	0.0
294.39511	0.0
294.41428	1165.4
294.43344	0.0
294.43823	0.0
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297.10632	0.0
297.11121	0.0
297.11606	0.0
297.14035	1489.4
297.15976	0.0
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297.16946	0.0
307.21298	0.0
307.21808	0.0
307.22318	0.0
307.24362	1447.6
307.26437	0.0
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325.21564	0.0
325.22119	0.0
325.22675	0.0
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325.27597	0.0
325.28152	0.0
325.28711	0.0
343.21295	0.0
343.21896	0.0
343.22501	0.0
343.2612	21720.3
343.30463	1494.3
343.32275	0.0
343.32877	0.0
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344.22357	0.0
344.22961	0.0
344.23569	0.0
344.26596	2605.0
344.29626	0.0
344.30234	0.0
344.30838	0.0
365.39102	0.0
365.39764	0.0
365.40427	0.0
365.43079	1326.6
365.45728	0.0
365.46393	0.0
365.47055	0.0
373.73288	0.0
373.73972	0.0
373.74658	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020O
PEPMASS=343.263407
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0209; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020O
SCANS=510
ADDUCT=[M+H]+
EXACTMASS=342.256107439071
FORMULA=N/A
SPLASH=splash10-0007-3943000000-40a677deedd02c40bdb8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03926	1457.8
55.05464	4490.6
57.07031	1725.4
64.66709	1509.3
67.0545	17735.0
69.07013	8188.8
70.06541	2441.4
73.74438	1272.5
79.05418	7454.6
80.16908	1305.0
81.06996	36205.0
82.45911	1568.0
83.04925	1545.1
83.08568	14448.9
85.06461	2121.3
87.02634	2277.2
91.05402	4261.3
93.06995	16668.2
95.08543	49401.1
97.06482	3219.8
97.10115	4410.3
99.08027	2755.1
105.06984	11765.2
107.08541	22575.7
109.10101	44281.7
111.07997	1749.9
114.12735	2106.1
115.08636	4985.9
119.08541	19288.7
121.10104	36047.0
123.11665	14700.1
125.09547	1773.2
131.08563	4131.1
133.10112	20600.8
135.08054	3244.3
135.10648	3010.7
135.11661	41668.7
137.13208	5421.4
139.07513	1541.5
145.10063	8746.4
147.11653	31834.2
149.0965	2578.4
149.13235	30687.4
151.1116	2391.2
153.09091	5021.6
159.11659	12236.0
161.13216	32298.3
163.11156	2621.4
163.14789	13981.8
167.10629	6663.2
171.11679	7792.7
173.13231	21629.4
175.11176	3486.2
175.14796	22540.2
177.12721	3986.6
177.16348	7576.9
179.10596	4574.4
181.12186	9564.4
185.13171	5646.7
187.14819	12856.0
189.16313	7674.8
193.12257	7944.7
195.12077	1653.4
195.1377	6803.9
197.13232	4115.4
199.14804	4247.0
201.12648	1928.4
201.16353	19838.3
203.14244	3781.6
203.17908	4064.6
207.13763	11415.1
209.15363	2338.2
211.14716	4397.8
213.164	3761.7
215.14395	7650.7
215.17929	22932.0
217.15947	1921.5
221.15332	10666.9
223.16989	2086.2
223.28108	1607.0
225.16316	2350.8
229.15892	4257.7
229.19495	2008.6
233.15318	29558.3
235.16888	6012.2
243.17479	4680.4
243.21007	5991.2
247.16911	22508.0
249.1844	1907.0
257.28125	1626.0
261.18454	15952.0
261.22028	8755.5
272.41122	1699.4
279.23154	31666.5
279.9014	1651.4
281.22653	4592.1
283.24149	23197.1
287.19962	3899.3
297.2417	1840.7
307.24176	10208.9
325.25259	19832.2
343.26282	188817.3
353.44537	1718.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020P
PEPMASS=343.263239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020P
SCANS=511
ADDUCT=[M+H]+
EXACTMASS=342.25593887
FORMULA=N/A
SPLASH=splash10-006y-0942000000-f30605fe37d2112fb88b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05521	160.0
81.07154	211.0
91.05404	363.0
93.07043	431.0
95.08514	320.0
105.06897	630.0
107.08562	941.0
109.10088	194.0
117.07191	149.0
119.0848	1324.0
120.08926	258.0
121.09888	545.0
123.11768	152.0
129.07022	155.0
131.08551	433.0
132.08942	96.0
133.1004	827.0
134.10307	201.0
135.07956	101.0
135.11711	524.0
136.11781	208.0
143.08546	379.0
144.09221	200.0
145.10094	1343.0
146.10486	196.0
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148.11671	169.0
149.09238	94.0
149.13213	194.0
153.08995	98.0
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157.10017	791.0
158.11029	179.0
159.11586	1190.0
160.12051	140.0
161.09906	90.0
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162.13501	100.0
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167.103	147.0
169.1011	222.0
170.10857	157.0
171.11665	2259.0
172.12164	474.0
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174.1312	170.0
175.14294	353.0
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187.14748	909.0
188.15149	85.0
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191.10432	189.0
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197.13216	745.0
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199.14601	1023.0
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201.13264	106.0
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207.13689	141.0
209.13222	113.0
211.14777	315.0
213.12744	463.0
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225.16267	215.0
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227.17784	363.0
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231.13747	796.0
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240.18494	117.0
241.19662	94.0
245.15308	490.0
247.16815	726.0
248.1707	107.0
253.1925	114.0
254.20122	641.0
255.20604	189.0
259.16965	440.0
260.17368	137.0
261.17841	81.0
267.17578	83.0
273.18784	77.0
275.20346	86.0
279.20929	230.0
281.22653	1567.0
282.22928	441.0
283.24277	116.0
285.1835	139.0
287.20279	116.0
295.24146	86.0
299.2002	173.0
305.22742	276.0
307.24335	83.0
323.23428	440.0
325.24936	92.0
326.22961	83.0
341.24658	3866.0
342.25046	1211.0
343.26028	288.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020Q
PEPMASS=343.263233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020Q
SCANS=512
ADDUCT=[M+H]+
EXACTMASS=342.25593258000004
FORMULA=N/A
SPLASH=splash10-0006-0449000000-6381862bd2bcbed8d319
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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93.06815	26.0
95.08289	18.0
96.05016	22.0
102.44332	39.0
107.08564	22.0
109.10173	45.0
115.07602	15.0
121.10113	82.0
122.10294	34.0
123.11493	27.0
133.0974	35.0
134.1028	25.0
135.11845	106.0
141.08913	26.0
145.09998	25.0
147.11333	47.0
148.12083	14.0
149.09398	18.0
149.13545	54.0
150.13748	32.0
157.08115	30.0
161.13219	129.0
162.10008	32.0
163.14853	160.0
173.13008	29.0
175.15503	56.0
176.14885	27.0
177.10553	22.0
181.11983	56.0
183.08963	33.0
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514.29999	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020R
PEPMASS=343.263291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.021; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020R
SCANS=513
ADDUCT=[M+H]+
EXACTMASS=342.25599138
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SPLASH=splash10-0006-1879000000-a87f88fc58ed3566df24
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020S
PEPMASS=343.263271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.021; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020S
SCANS=514
ADDUCT=[M+H]+
EXACTMASS=342.25597118
FORMULA=N/A
SPLASH=splash10-0006-0559000000-35b15ae80566696e7c06
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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642.16547	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020T
PEPMASS=343.263238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020T
SCANS=515
ADDUCT=[M+H]+
EXACTMASS=342.25593834
FORMULA=N/A
SPLASH=splash10-0006-0569000000-9758751dc4f50d442036
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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430.26791	16.0
430.39062	18.0
481.33029	15.0
631.40692	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020U
PEPMASS=343.263489
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0208; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020U
SCANS=516
ADDUCT=[M+H]+
EXACTMASS=342.25618876953104
FORMULA=N/A
SPLASH=splash10-0006-4933000000-caf94989d1da0b73e8c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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56.96606	6372.1
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57.06879	1620.3
57.0692	3724.5
57.06961	9080.7
57.07002	20072.6
57.07043	32482.2
57.07084	37230.4
57.07125	25579.3
57.07166	12842.4
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60.0808	12204.3
60.08124	20177.7
60.08168	23402.6
60.08212	15931.8
60.08257	7691.8
60.08301	725.2
60.50501	1801.3
60.50546	2496.4
60.5059	2625.1
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60.50679	1410.1
62.00935	1079.5
62.00981	2168.1
62.01027	2647.9
62.01073	2152.4
62.0112	1110.7
65.03837	1807.3
65.03886	3047.3
65.03937	3558.6
65.03986	2954.8
65.04036	1658.0
67.05062	41.8
67.05114	3725.0
67.05166	3358.1
67.05238	5707.9
67.0529	10890.4
67.05342	26104.2
67.05395	67964.1
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67.05499	145898.5
67.0555	111630.4
67.05603	63887.9
67.05655	17300.0
67.05707	50.5
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69.03354	10638.5
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69.03463	10425.6
69.03517	5596.8
69.03571	1970.5
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69.06862	3562.1
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69.07025	36278.0
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69.07133	28482.5
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70.06427	2060.6
70.06483	4064.5
70.06538	5391.4
70.06593	5074.5
70.06649	3356.6
70.06705	1445.3
70.21021	1194.6
70.21077	2130.2
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70.21188	2100.6
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71.04835	2841.1
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71.04948	6544.7
71.05005	5889.5
71.05062	3698.8
71.05119	1510.5
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71.0722	3130.9
71.07278	5625.7
71.07334	7197.5
71.07391	6629.0
71.07448	4272.7
71.07505	1803.8
71.08414	1090.9
71.08471	3263.6
71.08527	8509.0
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71.08641	11951.4
71.08698	6801.7
71.08755	1911.1
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74.97677	3181.6
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76.59459	2606.8
76.59523	2329.4
76.59586	1391.2
78.21023	1100.1
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78.21154	2483.5
78.2122	2135.4
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78.637	1351.6
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79.05411	56978.8
79.05477	78760.2
79.05544	66683.6
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80.04908	1538.9
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80.05044	2684.0
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80.0518	1042.4
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81.05759	3076.2
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81.05967	1438.8
81.06474	30.0
81.06543	2409.7
81.06612	3050.2
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81.0675	13180.9
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81.07027	235165.0
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81.07166	138508.1
81.07235	60145.7
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81.07697	2648.5
81.07767	3616.3
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81.07906	396.5
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82.06438	28821.5
82.06509	48686.7
82.06579	62636.1
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82.0672	27714.4
82.0679	7680.0
82.06861	94.8
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83.08904	774.0
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85.099	838.8
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85.10347	2328.6
85.10422	594.3
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86.09254	3221.7
86.09348	5209.6
86.09424	11616.3
86.09499	34309.1
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86.09651	119402.6
86.09727	129461.0
86.09802	86713.7
86.09879	43394.0
86.09954	9620.4
86.1003	277.5
87.0427	1588.7
87.04347	2817.6
87.04424	3377.4
87.04501	2803.8
87.04578	1488.6
89.05775	978.9
89.05854	3034.1
89.05934	5450.9
89.06013	6620.7
89.06094	5657.2
89.06173	3337.8
89.06253	1290.3
91.0503	1895.9
91.05112	2240.1
91.05195	8029.7
91.05277	27772.8
91.0536	50654.6
91.05442	69880.5
91.05524	58049.4
91.05607	34536.9
91.05689	13251.9
91.05772	3744.8
91.05854	728.4
93.06404	1733.0
93.0649	2375.0
93.06574	4649.4
93.0666	7075.0
93.06745	17262.8
93.0683	52842.4
93.06915	105033.6
93.07	159892.0
93.07085	156242.5
93.07171	98665.2
93.07256	44810.8
93.07341	9579.5
93.07426	944.7
95.04723	1997.5
95.04812	4397.9
95.049	6447.1
95.04987	6695.7
95.05075	4972.5
95.05163	2568.2
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95.07999	276.9
95.08086	4294.6
95.08175	8090.7
95.08263	18224.5
95.0835	51086.1
95.08438	129217.2
95.08527	214931.4
95.08614	263351.1
95.08702	194454.7
95.0879	108540.1
95.08878	30004.1
95.08966	3414.1
96.07841	1313.4
96.07931	3500.9
96.0802	5644.2
96.08109	6224.4
96.08199	4855.5
96.08288	2673.8
96.08377	1117.1
96.08734	1966.7
96.08823	2991.7
96.08913	3511.4
96.09002	2965.5
96.09092	1648.0
97.06295	1216.0
97.06386	2688.4
97.06477	3584.8
97.06567	3333.6
97.06657	2261.8
97.06748	1119.9
97.09833	1418.0
97.09924	4281.6
97.10014	8893.7
97.10104	13479.7
97.10195	12304.4
97.10286	7326.9
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98.98264	8480.3
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99.092	3149.0
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99.13036	3517.2
99.1313	10260.7
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99.13692	6357.6
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99.13879	19387.5
99.13972	14844.6
99.14066	4011.7
99.14159	874.4
104.10409	1141.7
104.10509	3021.9
104.1061	5444.1
104.10711	6940.6
104.10812	6424.9
104.10912	4252.7
104.11013	1897.3
105.0638	2012.0
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105.06788	49732.7
105.0689	97104.8
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107.08389	95827.9
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107.08915	27742.6
107.09019	4001.9
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108.0922	915.7
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109.06641	3533.1
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113.0581	4264.5
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113.0638	717.4
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117.06732	7205.9
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117.06973	18816.7
117.07092	15781.5
117.07213	9271.1
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117.07453	1340.6
118.06219	1310.1
118.06341	2625.5
118.06462	3374.9
118.06583	3091.5
118.06705	2013.6
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119.08229	35251.4
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119.08598	180038.4
119.08722	130222.4
119.08846	71649.3
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119.09092	3298.4
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173.13475	90952.0
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177.12573	4859.0
177.12798	5566.1
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177.13467	1126.8
177.15704	2147.9
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177.16374	14368.2
177.16599	10803.1
177.16821	6099.1
177.17046	2158.0
179.09612	225.8
179.09839	2286.9
179.10066	9583.2
179.10294	22689.5
179.10521	37096.2
179.10748	41437.5
179.10976	28200.6
179.11203	14360.4
179.1143	3163.8
181.11279	1571.3
181.11511	6559.9
181.11742	21575.1
181.11974	38181.1
181.12204	51385.4
181.12436	41468.7
181.12666	24316.7
181.12898	8529.6
181.13129	1868.8
183.11021	1637.1
183.11256	3592.4
183.11491	5512.9
183.11726	6082.6
183.11961	4911.0
183.12196	2822.2
183.12431	1016.0
184.05382	267.2
184.05618	2460.5
184.05855	5846.7
184.06093	8211.1
184.06329	13457.2
184.06566	45182.2
184.06802	149575.0
184.07039	280649.2
184.07277	404684.5
184.07513	360475.1
184.0775	221377.8
184.07986	93163.9
184.08223	24783.0
184.08461	7717.0
184.08698	6510.7
184.08934	2782.8
184.09163	2983.8
184.09401	1439.4
185.07143	2099.9
185.07381	4066.4
185.0762	5496.6
185.07858	5432.2
185.08096	3911.1
185.08336	1947.6
185.12344	632.8
185.12582	5579.4
185.12822	12882.0
185.1306	20734.4
185.133	21781.4
185.13538	14607.3
185.13777	7491.9
185.14015	2326.2
185.14255	1064.2
187.13719	1013.7
187.13962	5055.1
187.14204	19074.1
187.14449	41307.1
187.14691	65268.7
187.14934	67770.9
187.15176	44434.3
187.15419	21881.4
187.15662	5504.3
187.15904	605.7
189.12161	1414.9
189.12408	3350.0
189.12656	4705.2
189.12901	4386.1
189.13148	2690.8
189.13396	974.2
189.15352	765.0
189.15598	4492.2
189.15845	15539.5
189.16092	28255.4
189.16338	39148.5
189.16585	32865.7
189.16832	19581.2
189.17078	7584.3
189.17325	1596.1
193.11293	2062.0
193.11548	8038.8
193.11803	20620.2
193.12056	34378.7
193.12311	40311.8
193.12566	28545.2
193.1282	15328.0
193.13075	4063.6
193.13329	357.8
195.12869	1052.0
195.13127	2809.2
195.13387	6839.0
195.13644	10770.1
195.13904	10672.7
195.14162	6549.2
195.1442	2833.9
195.14679	1065.0
197.12386	1943.2
197.12648	5977.8
197.1291	11541.1
197.13173	16832.5
197.13435	14778.3
197.13698	8574.3
197.1396	2856.9
197.14223	1582.6
199.13911	1429.8
199.14178	5544.5
199.14444	11498.5
199.14711	17554.7
199.14978	16568.7
199.15244	9995.7
199.15511	3881.1
199.15778	180.8
201.12051	1260.3
201.12321	2870.2
201.12592	3882.4
201.12863	3645.8
201.13133	2768.8
201.13403	2122.9
201.15024	1279.1
201.15294	6596.0
201.15564	26888.7
201.15836	84010.8
201.16106	145585.4
201.16376	191399.3
201.16646	150866.0
201.16917	88775.1
201.17188	30545.7
201.17458	8295.3
201.17729	2559.7
201.17999	1732.3
202.16319	1242.2
202.16592	2819.7
202.16864	3907.4
202.17137	3853.9
202.1741	2789.2
202.17682	1432.8
203.13718	1606.1
203.13992	2938.5
203.14267	3827.5
203.14542	3655.5
203.14816	2465.8
203.15091	1002.2
203.17012	1075.5
203.17287	2716.7
203.17561	4650.3
203.17836	5702.8
203.18111	5044.5
203.18385	3055.4
203.1866	1043.6
207.12645	844.6
207.12927	5372.0
207.1321	18790.6
207.13493	33820.8
207.13776	46205.3
207.14058	38035.1
207.14342	22523.9
207.14624	8302.1
207.14906	1787.4
211.13885	1003.1
211.14177	3347.5
211.14468	9280.3
211.14758	12441.2
211.1505	9934.8
211.15341	5669.6
211.15631	2207.0
213.15486	1683.5
213.15781	3920.0
213.16077	6356.8
213.16371	10747.3
213.16666	6342.7
213.16962	3899.5
213.17256	1640.5
214.5815	1697.5
214.58447	2913.6
214.58746	3583.1
214.59044	3253.4
214.59341	2170.4
214.59938	1528.0
214.60237	2695.6
214.60535	3537.2
214.60832	2995.2
214.61131	1455.4
215.13231	955.7
215.1353	4178.3
215.13829	13423.5
215.14128	24048.7
215.14427	33180.0
215.14726	28365.8
215.15027	15909.9
215.15326	5250.3
215.15625	283.3
215.16704	1831.2
215.17003	10511.1
215.17302	34346.5
215.17603	62899.2
215.17902	87489.1
215.18201	74008.5
215.185	44662.0
215.18799	17399.0
215.19099	4243.7
215.19398	1060.3
217.18646	1435.2
217.1895	3053.4
217.19254	4464.5
217.19557	4757.6
217.19861	3753.5
217.20164	2150.0
219.12987	1163.5
219.13295	2937.8
219.13602	4743.7
219.1391	5261.1
219.14217	4072.3
219.14525	2075.1
221.14313	1138.9
221.14624	4038.4
221.14935	8962.9
221.15248	14290.1
221.15559	14736.8
221.15872	9427.6
221.16183	4378.6
221.16495	1282.4
225.15442	2097.7
225.15762	6854.2
225.16083	11777.5
225.16403	15270.2
225.16724	11718.6
225.17044	6513.8
225.17365	2385.2
225.17685	864.1
227.17026	2166.3
227.17351	6383.5
227.17676	11472.3
227.18001	15070.3
227.18326	11550.9
227.18651	6498.8
227.18974	2399.1
227.19299	949.3
229.14836	2215.4
229.15164	8141.6
229.15494	16257.9
229.15822	24624.2
229.16151	23272.0
229.16481	14258.0
229.16809	6194.5
229.17139	687.7
229.18376	1445.0
229.18706	4985.1
229.19035	10205.6
229.19363	15470.1
229.19693	14744.0
229.20021	8866.4
229.20351	3379.9
233.13638	861.7
233.13977	2422.7
233.14314	10333.8
233.14651	34506.5
233.14989	62286.6
233.15327	85268.8
233.15665	70067.7
233.16002	41592.5
233.16339	15163.6
233.16678	3858.6
233.17015	1244.6
235.15802	1601.6
235.16144	5716.6
235.16486	11098.9
235.16827	16140.2
235.17169	14281.4
235.17511	8229.4
235.17854	2666.8
235.18196	1587.1
241.1877	1635.6
241.19124	3075.3
241.19479	3768.8
241.19835	3154.8
241.2019	1725.6
243.16408	3386.4
243.16766	10637.9
243.17126	18467.2
243.17487	23048.0
243.17845	17202.0
243.18205	9597.1
243.18565	2551.4
244.00053	729.4
244.00415	2443.4
244.00777	4726.5
244.01138	6104.8
244.015	5546.3
244.01862	3484.2
244.02222	1406.9
247.15326	742.0
247.15695	5070.4
247.16063	19248.6
247.16432	37056.6
247.168	53836.6
247.17169	47834.5
247.17537	29437.5
247.17906	12565.0
247.18274	3866.9
247.18643	1422.2
249.17783	1028.7
249.18156	2368.1
249.18529	3127.7
249.18903	2676.7
249.19275	1417.9
251.17036	1561.6
251.17415	3074.9
251.17792	4166.6
251.1817	4050.0
251.18547	2769.2
251.18924	1192.6
256.25171	1160.3
256.25562	3225.7
256.25949	5926.4
256.26337	10009.2
256.26727	6221.6
256.27115	3612.7
256.27505	1269.6
261.1644	1781.4
261.1684	3204.9
261.17239	11040.3
261.17639	35574.8
261.18042	64123.5
261.18442	87810.7
261.18842	72821.9
261.19241	43451.6
261.19641	16258.7
261.20044	3951.6
261.20444	841.7
264.24127	2003.9
264.24533	3781.7
264.24939	4521.4
264.25348	12764.1
264.25754	45727.2
264.26163	108760.1
264.26569	177128.4
264.26978	199947.3
264.27383	138980.8
264.27792	74008.9
264.28198	21473.0
264.28607	5555.5
264.29013	3606.7
264.29413	4151.3
264.29822	3616.6
264.30228	460.4
265.18875	1913.0
265.19284	3158.5
265.19693	3412.0
265.20102	2450.4
265.20511	1046.6
265.2572	846.0
265.26129	6506.2
265.26538	14885.0
265.26947	23861.8
265.27359	24459.0
265.27768	16027.8
265.28177	8005.6
265.28586	2330.6
267.20273	1580.6
267.20688	3168.2
267.21103	3866.6
267.21518	3076.8
267.2193	1519.1
275.18509	812.2
275.18939	2435.4
275.19373	5031.4
275.19806	9984.7
275.20239	10179.2
275.20673	5194.0
275.21106	2417.2
275.21539	845.5
279.20258	2178.4
279.207	3391.7
279.21143	3841.1
279.21585	3158.2
279.22028	1737.8
281.20908	1377.9
281.21356	4018.6
281.21805	10475.2
281.2225	17502.9
281.22699	21320.2
281.23145	15504.6
281.23593	8397.2
281.24039	2234.2
283.21805	1972.0
283.22256	2520.9
283.22708	10838.7
283.2316	38689.5
283.23611	73070.5
283.24063	105472.7
283.24515	93367.6
283.24969	57133.1
283.25421	23913.6
283.25873	6608.3
283.26324	2250.2
284.23804	2172.3
284.24258	3381.7
284.2471	3760.0
284.25165	3145.1
284.2562	1987.7
287.18195	107.2
287.18655	3813.0
287.19116	12152.4
287.1958	20965.5
287.20041	25654.8
287.20502	18672.4
287.20963	10190.2
287.21426	2785.5
287.21887	168.2
300.00723	1036.3
300.01218	3010.4
300.01709	7841.4
300.02203	12846.7
300.02695	13429.1
300.03189	8431.3
300.0368	3586.0
300.04175	1385.5
307.22028	940.6
307.2254	7960.9
307.2305	29497.3
307.2356	53677.3
307.24072	73440.4
307.24582	59781.3
307.25092	35430.2
307.25604	12995.0
307.26114	3862.2
307.26624	1851.4
325.22534	1264.0
325.2309	4853.5
325.23645	20817.9
325.242	56725.8
325.24759	95323.2
325.25314	115229.8
325.2587	84188.0
325.26428	46983.1
325.26984	14606.6
325.27539	3871.2
325.28094	1376.7
326.24023	1070.2
326.24582	2835.7
326.2514	4592.5
326.25702	5159.9
326.2626	4073.3
326.26819	2145.9
327.18668	1000.2
327.19229	2448.9
327.19791	3872.0
327.20352	4137.3
327.20914	2982.0
327.21472	1277.2
343.00372	1665.8
343.00974	3277.7
343.01578	4188.1
343.02179	3731.9
343.02783	2251.0
343.16644	1278.5
343.17245	4875.0
343.1785	11562.7
343.18451	23692.6
343.19055	40744.9
343.19656	43842.6
343.20261	20553.2
343.20865	7955.5
343.21466	1234.6
343.22668	5007.5
343.23273	10893.7
343.23874	35025.5
343.24478	129611.2
343.25079	396210.5
343.25684	686218.6
343.26288	901149.6
343.26889	709371.4
343.27493	418081.2
343.28098	144115.2
343.28699	39541.6
343.29303	13369.5
343.29904	11546.2
343.30508	3145.2
343.31113	181.8
343.99988	1444.9
344.00592	3213.3
344.01199	4394.5
344.01804	4090.6
344.02408	2558.1
344.03015	981.2
344.24133	654.7
344.24741	5097.9
344.25345	17752.9
344.25952	31338.6
344.26556	41769.7
344.27164	33224.0
344.27768	19501.0
344.28375	6744.8
344.28979	1683.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020V
PEPMASS=343.26334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.021; sirius atomic difference: -6C, -4H, 4N, -1O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020V
SCANS=517
ADDUCT=[M+H]+
EXACTMASS=342.25604001
FORMULA=N/A
SPLASH=splash10-0006-0349000000-84829cf5be5fd6f80700
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.02711	17.0
93.06714	19.0
121.10194	18.0
132.94904	16.0
133.16872	33.0
141.06917	22.0
143.08586	18.0
145.01314	30.0
147.1196	16.0
149.12906	33.0
153.02065	39.0
153.0899	28.0
157.09915	23.0
163.14888	47.0
165.08975	19.0
167.09221	17.0
175.14682	20.0
181.01183	25.0
192.95386	30.0
193.12575	17.0
193.99741	46.0
194.12648	28.0
195.06737	17.0
195.14755	23.0
196.89946	23.0
203.17508	34.0
212.92909	13.0
215.18275	27.0
215.8853	26.0
220.13927	20.0
227.05821	28.0
228.99841	14.0
229.19275	20.0
231.09613	19.0
234.10814	22.0
240.24133	45.0
245.96313	14.0
247.16597	21.0
249.95728	16.0
254.97127	19.0
260.96936	22.0
264.93573	35.0
269.09656	29.0
273.10373	27.0
274.97607	28.0
275.00583	24.0
275.16156	31.0
275.97485	26.0
281.2204	18.0
283.07281	31.0
283.1337	33.0
283.24359	33.0
283.26678	25.0
287.19955	25.0
288.51263	33.0
294.492	34.0
298.25333	18.0
307.24011	16.0
310.91324	27.0
312.06714	25.0
319.38275	62.0
319.92981	40.0
320.26303	28.0
325.21609	33.0
325.24716	60.0
326.11658	24.0
326.24222	29.0
331.11816	24.0
338.99017	13.0
339.52106	27.0
341.22876	28.0
341.30869	24.0
342.15582	29.0
342.31412	19.0
343.10434	17.0
343.20804	17.0
343.2637	348.0
344.05377	16.0
344.2117	14.0
344.23923	54.0
344.27762	294.0
345.2739	67.0
346.17068	20.0
356.99786	22.0
359.08746	24.0
368.65179	43.0
381.19177	32.0
393.03351	20.0
562.90472	22.0
771.39349	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020W
PEPMASS=343.263346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.021; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020W
SCANS=518
ADDUCT=[M+H]+
EXACTMASS=342.25604583
FORMULA=N/A
SPLASH=splash10-0002-1921000000-20214bf6de5b13034900
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05624	103.0
81.07088	192.0
91.05687	140.0
93.07102	228.0
95.08674	521.0
105.07244	262.0
107.08579	376.0
109.10178	327.0
119.08548	222.0
121.10213	405.0
123.11839	159.0
131.08482	174.0
133.10312	281.0
135.11749	419.0
145.10373	180.0
147.11786	487.0
148.11963	119.0
149.13327	529.0
159.11629	268.0
161.13309	277.0
162.1366	122.0
163.14752	270.0
171.1154	126.0
173.13409	294.0
175.14842	262.0
187.14896	140.0
188.15247	101.0
189.1656	159.0
193.12285	149.0
197.13139	114.0
199.14742	84.0
201.16457	174.0
207.13937	83.0
213.1642	99.0
215.1459	133.0
215.17892	230.0
218.15187	116.0
227.15431	108.0
233.15283	232.0
247.16919	263.0
249.18803	78.0
251.18102	91.0
261.17917	108.0
281.22922	96.0
283.24252	271.0
307.23761	110.0
313.12921	79.0
325.25226	150.0
343.26535	615.0
371.14288	77.0
391.18527	102.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020X
PEPMASS=343.263383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0209; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020X
SCANS=519
ADDUCT=[M+H]+
EXACTMASS=342.25608320000003
FORMULA=N/A
SPLASH=splash10-0006-0749000000-dc67fb67b4c8bffd4bbb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05302	76.0
80.05501	26.0
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82.06982	26.0
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86.03138	25.0
86.60004	16.0
93.0686	104.0
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96.08992	85.0
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102.06961	22.0
102.2464	44.0
105.04589	23.0
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107.08463	140.0
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111.08041	51.0
115.06647	22.0
116.06216	27.0
117.06486	27.0
117.58394	23.0
118.07525	17.0
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120.08952	24.0
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123.07901	25.0
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131.0862	184.0
133.10034	333.0
133.31331	20.0
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135.08333	69.0
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164.15302	23.0
165.09863	25.0
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166.06302	22.0
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341.19131	26.0
341.22012	20.0
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342.30252	21.0
342.48404	20.0
342.50909	19.0
343.02911	11.0
343.11752	38.0
343.26346	5816.0
343.36713	27.0
343.47629	12.0
343.5188	25.0
343.5842	23.0
343.64896	11.0
343.76181	12.0
343.90094	20.0
344.03345	21.0
344.08893	45.0
344.1481	18.0
344.20331	45.0
344.26886	2121.0
344.57074	14.0
344.61356	41.0
345.00385	24.0
345.1358	16.0
345.19467	42.0
345.27441	198.0
346.19788	16.0
346.28265	42.0
346.53192	11.0
347.16199	13.0
347.70322	20.0
356.2605	33.0
363.17377	20.0
372.41748	11.0
385.14029	16.0
385.27124	24.0
387.15915	18.0
404.17453	22.0
463.35965	16.0
497.3703	25.0
505.32941	17.0
622.60938	17.0
998.75568	16.0
1077.17114	36.0
1620.01001	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020Y
PEPMASS=343.263302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.021; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020Y
SCANS=520
ADDUCT=[M+H]+
EXACTMASS=342.25600167
FORMULA=N/A
SPLASH=splash10-0006-1859000000-b28464220cf6d14bcd81
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.00474	27.0
79.05444	43.0
81.07084	116.0
83.03484	17.0
83.08347	47.0
83.92421	17.0
84.08189	38.0
85.02973	147.0
87.02563	22.0
89.02953	30.0
91.05339	38.0
93.07028	86.0
93.17903	20.0
94.64346	14.0
95.08502	198.0
97.06853	27.0
105.04775	31.0
105.06654	80.0
107.08464	92.0
108.09035	38.0
109.10143	174.0
110.10646	14.0
111.07769	38.0
117.07372	36.0
119.08474	174.0
119.1691	18.0
120.09108	12.0
121.10054	167.0
122.10133	41.0
123.08234	39.0
123.12141	32.0
123.91383	28.0
125.06068	33.0
127.08121	27.0
130.0946	30.0
131.08598	61.0
132.09036	16.0
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133.10236	160.0
134.01767	29.0
134.10516	42.0
135.00337	16.0
135.0768	40.0
135.11702	368.0
135.68565	34.0
136.12152	63.0
137.13464	45.0
138.13754	18.0
139.11449	17.0
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146.07317	25.0
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148.07947	19.0
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149.09602	57.0
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157.09552	17.0
157.27663	15.0
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191.06665	21.0
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200.71104	16.0
201.16283	204.0
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202.1209	20.0
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344.01123	12.0
344.15128	25.0
344.20187	39.0
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345.28162	97.0
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349.13751	11.0
361.1369	19.0
362.27072	36.0
367.19467	26.0
405.26074	13.0
408.32611	26.0
472.24405	23.0
809.3858	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000020Z
PEPMASS=343.263454
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0208; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000020Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000020Z
SCANS=521
ADDUCT=[M+H]+
EXACTMASS=342.256153923121
FORMULA=N/A
SPLASH=splash10-052f-2934000000-fd8248f5303c85939966
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05433	26.0
81.06893	26.0
83.08439	53.0
93.07169	53.0
101.02526	53.0
105.07291	53.0
107.08488	53.0
109.10118	53.0
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121.10066	53.0
133.10281	53.0
145.1048	53.0
147.12123	53.0
149.13086	26.0
159.1144	26.0
161.13773	26.0
163.14497	26.0
167.10542	26.0
187.14638	26.0
193.12369	53.0
201.16344	26.0
215.18079	26.0
225.1693	26.0
233.15758	53.0
235.17207	26.0
283.23111	26.0
283.24536	53.0
307.23666	26.0
325.18903	26.0
325.25269	53.0
343.26364	184.0
343.27673	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000210
PEPMASS=343.263458
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0208; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000210
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000210
SCANS=522
ADDUCT=[M+H]+
EXACTMASS=342.256158251953
FORMULA=N/A
SPLASH=splash10-0gxd-2952000000-32446c46b5bc3019e0ab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03905	288.1
43.05527	289.4
43.07478	16.1
55.05482	439.1
55.08903	7.0
57.07067	401.7
57.11279	7.2
60.08007	37.7
67.05332	108.4
71.04785	99.3
71.08567	212.1
71.11147	15.2
77.00338	108.2
77.02509	6.1
79.05154	25.2
79.24685	12.2
79.4451	23.0
81.06902	420.0
83.04971	203.6
83.08601	1238.6
83.22401	26.5
85.06458	21.0
87.04299	58.0
87.13455	11.1
91.05412	270.6
91.0843	9.0
93.06929	361.0
93.11009	11.4
94.07057	134.8
95.04755	92.6
95.0855	928.2
95.13014	7.2
97.10206	275.3
99.08146	133.0
105.03282	881.1
105.07023	297.9
105.33961	12.0
106.01263	34.6
107.08691	313.2
107.10735	18.0
107.4414	5.3
107.56095	25.2
108.05213	35.5
109.06264	18.4
109.10081	889.9
109.36315	73.5
109.39006	5.2
111.69713	22.3
113.06087	263.4
113.0954	290.3
113.96293	51.5
117.06728	35.4
119.08579	407.4
120.9909	112.9
121.10046	616.2
121.13572	28.0
121.33852	23.3
123.07615	21.0
123.11588	123.5
123.40456	21.0
125.09438	68.0
126.10094	15.2
131.08163	116.8
133.09972	594.9
133.13069	23.0
135.11685	1188.1
135.16647	69.4
135.75177	48.8
137.09496	84.5
137.13309	152.1
140.07666	180.0
143.00375	80.5
143.08931	59.9
145.07143	33.0
147.08047	36.1
147.11714	775.9
147.41173	29.1
149.13181	1028.3
149.41107	43.7
151.1115	148.8
151.1458	104.6
153.12733	104.3
153.89832	140.1
155.98448	75.3
158.07034	52.4
159.11502	280.4
159.14835	18.0
159.68321	38.4
159.97119	67.2
160.12572	154.7
161.13342	1556.5
161.42213	18.1
163.07497	688.9
163.11021	367.8
163.14789	388.9
164.0807	119.1
164.10928	111.2
165.09052	108.0
167.05313	14.0
167.10754	191.0
171.04556	41.4
172.12305	211.9
173.05803	60.2
173.09653	81.9
173.13283	652.1
173.18129	17.1
175.10959	185.8
175.14732	1027.6
175.19559	32.3
175.44003	32.0
175.90509	22.0
177.08826	55.5
177.12749	115.8
177.1613	310.5
177.21278	13.0
179.09666	91.9
181.12108	601.8
181.17458	22.1
183.04843	44.8
183.08203	58.6
184.12575	23.0
185.13231	147.1
186.13045	92.2
187.14708	137.1
187.20898	125.2
187.8461	78.8
189.12723	212.7
189.16399	594.4
189.21004	10.0
191.10608	79.9
191.14703	14.1
191.18385	68.4
192.15036	149.0
192.80453	47.4
193.12314	335.2
195.14124	106.3
195.4119	17.1
196.01312	21.0
197.01897	55.0
197.13083	20.0
198.9512	30.0
199.02438	194.5
199.06429	14.2
199.14326	84.4
201.00813	113.5
201.16434	1450.6
201.25348	21.1
201.38545	22.9
202.64543	24.6
203.34604	38.8
203.67816	12.0
205.18993	114.0
205.2196	13.0
207.13545	296.3
207.92619	74.9
211.14944	94.4
213.1315	160.0
213.18657	14.1
215.13953	78.0
215.17815	612.7
215.44731	56.1
215.90663	44.2
216.14687	67.0
219.13541	184.7
219.16821	48.1
220.17375	25.3
221.15002	156.4
223.76941	17.1
225.1628	309.8
227.17731	356.4
227.23526	9.4
227.95081	20.0
229.11244	67.1
229.16199	161.4
229.19644	64.0
230.16386	118.6
230.2155	5.1
231.00345	111.0
232.01643	33.0
233.15225	887.2
233.21927	43.2
233.5778	76.5
233.61349	8.0
233.88411	134.9
235.16803	306.9
235.83095	41.6
237.15807	25.2
240.23138	184.3
240.87315	27.4
241.2276	32.4
247.16887	509.4
248.85364	46.2
249.17822	130.4
251.86452	76.8
251.8835	28.7
252.08009	89.7
252.89113	73.0
253.90965	124.2
255.20145	81.4
256.21594	64.0
257.2121	30.2
259.17606	86.0
259.40353	136.2
261.18533	830.2
262.18872	70.1
262.92441	8.0
265.00388	12.8
266.86789	157.2
267.15173	90.0
267.20209	42.5
267.66367	114.9
267.83218	29.5
267.87689	57.2
267.9863	34.0
268.94363	11.4
272.17004	70.1
275.08682	95.6
280.19336	280.9
281.22366	21.6
283.09988	137.4
283.13266	60.2
283.16177	6.0
283.24118	1087.2
283.87134	144.3
284.51578	22.2
284.91513	34.5
286.00204	11.3
287.20023	533.7
287.2709	10.3
289.19513	155.9
289.26852	5.0
291.12744	101.5
292.92465	104.4
297.18033	91.6
297.8782	42.2
298.08832	58.0
300.061	78.0
305.17996	24.7
307.24438	508.5
307.40018	12.0
307.44724	8.4
308.24832	18.6
325.22406	305.2
325.25183	816.4
325.31729	28.4
325.52844	21.8
325.96567	108.9
326.22211	107.4
326.27139	21.1
327.19736	68.7
342.24146	69.7
343.14252	18.3
343.1882	177.1
343.25885	2130.1
343.37448	36.6
343.50061	24.2
343.53903	7.0
343.58716	16.0
343.72897	27.0
344.05212	16.2
344.14819	44.3
344.22012	125.3
344.25558	325.5
344.43326	19.4
384.05661	78.3
441.48239	9.6
448.38242	13.4
455.24335	60.3
538.18427	30.0
613.12354	61.0
659.14758	133.4
659.23138	13.0
861.95691	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000211
PEPMASS=343.263437
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0209; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000211
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000211
SCANS=523
ADDUCT=[M+H]+
EXACTMASS=342.25613747
FORMULA=N/A
SPLASH=splash10-0006-0978000000-32ee63e8cf3366f7f9bd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05443	24.0
81.06724	43.0
89.23504	23.0
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99.08214	25.0
107.04803	26.0
107.087	49.0
110.10207	37.0
111.07819	35.0
115.05595	22.0
119.04929	24.0
119.08504	21.0
121.10116	69.0
127.07523	28.0
128.4873	40.0
132.08739	20.0
135.11617	83.0
137.13103	43.0
139.07898	23.0
147.11478	20.0
148.10355	24.0
149.13019	21.0
152.48288	24.0
153.09261	18.0
154.09265	18.0
156.04654	30.0
161.13327	63.0
163.0773	27.0
163.11427	38.0
163.15337	19.0
167.10861	74.0
169.10583	22.0
173.13684	27.0
175.0784	19.0
175.11362	58.0
175.14708	24.0
175.17429	41.0
176.05328	29.0
177.16388	23.0
178.98427	25.0
185.134	18.0
187.14847	19.0
189.15889	29.0
191.1433	22.0
191.1815	44.0
193.1293	19.0
194.09589	18.0
194.13202	30.0
195.13658	19.0
197.13634	19.0
197.3231	24.0
198.12695	15.0
203.13896	20.0
203.17525	16.0
205.16151	40.0
207.05321	19.0
208.11018	25.0
211.13211	28.0
213.17087	24.0
215.0204	25.0
215.14636	24.0
215.18036	19.0
216.18402	22.0
217.12527	19.0
219.13496	16.0
221.12082	18.0
221.14709	22.0
224.07622	21.0
229.15558	30.0
230.05275	30.0
234.1293	36.0
235.1738	49.0
235.24268	18.0
236.13637	27.0
243.17615	31.0
247.16209	17.0
249.18602	64.0
250.1368	32.0
253.20685	23.0
262.18878	22.0
265.11041	19.0
267.03198	20.0
270.06723	26.0
270.09061	17.0
273.14276	25.0
275.19843	25.0
277.20999	15.0
277.61227	25.0
278.21655	29.0
281.10736	22.0
281.21997	80.0
283.24295	18.0
286.13431	32.0
287.16092	23.0
293.20633	33.0
294.10959	14.0
295.12296	28.0
299.14932	53.0
301.21518	26.0
304.14218	36.0
306.20578	20.0
307.24408	15.0
309.2511	23.0
311.20587	18.0
313.64673	19.0
320.25198	14.0
321.70016	27.0
324.15454	24.0
325.20319	43.0
325.25488	73.0
325.31229	36.0
326.26254	22.0
327.16092	21.0
327.23502	22.0
329.09595	44.0
333.64975	19.0
335.15173	23.0
341.1496	37.0
341.1799	36.0
341.24734	46.0
341.28357	47.0
342.23645	48.0
342.31976	37.0
343.19458	37.0
343.26376	341.0
344.20596	49.0
344.2662	47.0
345.2449	22.0
346.26373	19.0
346.58856	18.0
351.20099	23.0
356.23059	32.0
368.17792	29.0
371.11401	23.0
398.51843	12.0
419.19623	18.0
428.15015	14.0
432.11993	18.0
443.26129	15.0
445.25253	34.0
455.233	32.0
531.26019	14.0
542.21472	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000212
PEPMASS=343.263524
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0208; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000212
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000212
SCANS=524
ADDUCT=[M+H]+
EXACTMASS=342.25622413
FORMULA=N/A
SPLASH=splash10-0006-0549000000-8c4395ce2b1146163666
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.01673	34.0
80.94914	26.0
81.07201	20.0
97.09821	11.0
106.15086	19.0
109.09965	25.0
117.06912	19.0
120.08836	18.0
121.10297	53.0
123.1164	30.0
129.06374	21.0
133.10254	23.0
134.9187	18.0
134.97752	32.0
135.11566	54.0
139.11049	35.0
141.07758	19.0
143.09262	12.0
147.11678	40.0
149.09531	33.0
149.12704	46.0
157.06757	28.0
161.1084	24.0
161.13065	54.0
163.03183	29.0
163.0743	24.0
163.15054	67.0
165.16231	28.0
165.53557	46.0
171.1252	46.0
172.07787	26.0
173.13484	33.0
174.9864	22.0
175.07358	17.0
175.10561	24.0
175.14308	21.0
177.16757	27.0
179.04926	32.0
180.94753	23.0
181.09036	18.0
181.11859	39.0
184.98907	19.0
187.11922	37.0
191.10793	23.0
191.14021	11.0
192.90894	24.0
193.12251	20.0
193.16187	35.0
193.84398	15.0
195.1425	36.0
199.13025	28.0
205.01361	29.0
206.02432	20.0
215.17868	22.0
216.18021	44.0
217.15857	16.0
221.98056	29.0
227.18456	13.0
229.19971	20.0
233.15747	94.0
237.08107	21.0
241.1797	24.0
242.1976	21.0
242.22499	27.0
244.23735	15.0
244.26349	19.0
246.09312	34.0
247.11432	19.0
249.18709	22.0
249.2323	24.0
257.12952	13.0
257.97644	14.0
261.17795	21.0
261.19983	32.0
263.94598	20.0
264.04282	21.0
266.01514	23.0
270.19104	33.0
273.22049	34.0
281.66006	20.0
283.01553	14.0
283.24252	66.0
284.03461	22.0
285.13342	28.0
285.24762	11.0
287.19846	26.0
288.14795	33.0
290.065	40.0
297.2222	25.0
304.16757	29.0
305.14883	31.0
307.18597	21.0
307.24579	50.0
308.24344	28.0
319.26187	31.0
320.87418	17.0
320.96771	25.0
321.92862	19.0
323.23816	27.0
325.19296	11.0
325.22113	53.0
325.2522	96.0
333.18335	25.0
341.1875	37.0
341.24838	23.0
342.21381	23.0
342.65314	15.0
342.98633	29.0
343.16599	18.0
343.26321	964.0
343.78729	20.0
343.82108	18.0
344.26749	377.0
344.38773	17.0
345.06702	20.0
345.19598	17.0
345.27151	36.0
350.99207	16.0
357.15915	28.0
369.04077	16.0
394.14569	16.0
474.83234	26.0
507.32935	36.0
872.48718	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000213
PEPMASS=343.26355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0208; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000213
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000213
SCANS=525
ADDUCT=[M+H]+
EXACTMASS=342.256249804688
FORMULA=N/A
SPLASH=splash10-01xy-2952000000-6e3e179ea0f576af7979
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
25.68591	111.7
41.03951	52.4
43.05388	96.5
43.06711	7.1
55.01708	90.2
55.05416	507.1
55.08261	6.5
62.06195	78.1
67.05502	422.6
67.32776	45.5
69.07038	417.4
69.09616	28.4
71.04727	65.2
71.08485	135.3
71.38383	9.4
79.0549	148.8
81.06998	806.0
81.17181	10.2
81.25317	11.2
82.07254	129.8
83.08523	1097.7
84.0798	118.0
85.06615	27.3
85.48898	56.7
87.05508	38.3
88.97677	21.7
89.05973	133.8
89.0844	16.5
91.05425	560.5
92.99857	239.1
93.07156	827.6
93.10779	20.3
93.1345	32.0
93.17738	33.8
95.08579	1304.4
95.12407	17.9
95.91348	23.2
97.10067	293.4
97.13196	13.3
97.15378	6.0
99.08164	134.8
105.03338	572.4
105.0708	554.3
105.11184	15.5
105.18219	7.1
105.22426	6.2
105.25629	12.8
106.03504	159.2
107.0844	833.1
107.13231	29.4
107.33037	9.1
109.07214	15.7
109.10038	933.7
109.66644	36.4
111.08192	70.2
111.11727	79.0
112.08414	138.9
114.57966	17.4
119.08559	495.0
121.10163	1651.8
121.43227	27.0
123.02531	176.8
123.08069	270.5
123.11586	76.6
126.9843	90.9
129.03523	123.8
129.07039	177.5
130.39813	22.7
131.08325	130.1
132.08316	33.1
133.10124	504.5
133.81786	32.6
133.96271	16.0
135.07829	138.1
135.11761	1044.7
135.39578	50.7
137.12883	29.1
139.07448	82.8
140.54608	13.2
141.08966	98.0
141.11678	9.1
143.58797	17.0
145.10022	375.3
146.03171	112.5
147.07645	39.8
147.11641	1232.2
147.34856	12.9
147.38515	10.2
147.41084	61.8
148.52307	30.2
149.13289	1007.4
151.07402	16.6
151.14476	55.7
151.42673	17.0
153.09109	344.8
153.13724	8.0
154.09163	49.2
155.099	16.0
156.25752	36.3
157.09842	11.1
159.08424	55.4
159.11623	815.2
159.16618	30.7
159.98782	80.5
161.02072	99.9
161.09512	322.9
161.13205	2194.0
161.17947	52.4
161.21266	5.1
161.34616	20.5
162.13303	158.8
163.07677	1193.8
163.10925	529.5
163.14673	760.9
163.2325	20.8
163.40129	26.5
164.07744	138.5
164.10588	121.0
165.03682	67.1
165.09032	230.1
167.08476	15.3
167.10854	118.0
167.35007	11.1
167.60173	38.0
170.11061	23.3
171.11563	229.9
171.48605	34.9
173.13243	1565.1
173.18259	28.2
173.23804	6.8
175.04747	6.4
175.07603	49.2
175.10886	165.6
175.14787	2078.1
175.62411	11.1
176.15085	76.7
177.1264	196.5
179.10561	302.7
179.14214	109.1
180.1123	33.5
181.12154	818.8
183.11734	215.7
183.88535	11.0
185.09781	37.9
185.13193	395.0
185.2175	5.0
187.10602	41.1
187.14539	473.6
189.1279	232.2
189.16466	936.6
189.23616	19.4
191.14319	202.6
192.11473	7.1
193.12167	613.4
195.1373	129.3
197.0757	114.4
197.13205	167.4
199.14766	144.5
199.48654	9.0
199.61917	36.1
200.16	9.0
201.017	32.7
201.16382	1711.8
201.23352	8.0
201.29797	6.1
202.16371	7.6
205.12029	438.4
205.19572	12.3
207.13972	417.1
207.43015	47.5
207.6077	43.7
207.99147	9.5
209.14999	190.8
210.03072	83.4
211.04231	345.9
211.11006	36.0
211.16158	72.6
213.12859	48.5
213.16179	181.4
214.04265	186.1
215.04633	56.5
215.14072	363.7
215.18053	1395.2
215.28915	11.0
215.86743	71.8
216.18053	286.0
217.19537	170.5
217.99687	38.4
219.13664	68.0
221.02289	210.6
221.15201	263.2
224.98071	130.9
225.158	397.9
225.41646	16.0
227.17494	371.3
228.91469	93.4
229.15929	761.1
229.1918	293.3
232.03265	212.1
233.15382	1008.3
233.26309	13.0
233.49034	30.2
233.67096	56.4
234.83784	53.1
234.88423	80.9
234.964	117.8
235.1665	77.0
239.14021	92.3
239.93224	92.8
241.18968	103.2
241.96831	19.3
243.06766	23.3
243.17638	31.3
243.20627	27.2
243.50235	80.6
244.181	79.6
247.16939	868.6
248.17351	90.7
253.19525	96.2
253.40076	15.1
254.49258	175.1
255.02513	7.1
255.09836	61.0
255.1404	106.2
257.22308	182.6
259.16965	35.8
259.34723	32.0
261.18356	930.4
264.7973	28.5
264.85843	193.8
265.19403	125.0
266.92392	50.2
267.08746	136.3
267.82712	17.2
268.78735	149.2
269.06497	121.2
269.18436	95.0
270.22473	117.4
273.16394	113.1
275.19693	322.5
275.59418	35.1
279.66519	21.7
281.22626	534.4
281.28699	24.0
283.20386	123.7
283.24069	1751.6
283.54248	21.0
283.79865	23.5
283.9584	35.0
284.24133	69.2
287.20541	261.5
287.65533	15.6
287.77429	18.1
289.21954	70.7
293.22525	85.3
297.11401	33.1
297.25659	43.7
299.08621	36.2
299.13187	135.1
299.19485	19.4
301.21964	174.5
307.20151	287.2
307.23959	976.6
307.56662	31.4
308.24387	67.0
308.71884	29.1
308.76813	42.2
311.89197	29.1
323.07065	82.5
325.21432	181.5
325.25375	443.9
325.40536	17.5
325.83008	29.0
326.26053	77.4
343.07864	180.2
343.18704	582.4
343.26089	3690.8
343.39728	14.6
343.51254	52.7
343.54614	79.9
343.98178	46.7
344.07349	16.5
344.21829	42.6
344.26682	173.8
344.31677	68.3
344.51785	22.7
358.1058	13.0
377.6868	76.1
446.27908	38.2
492.57227	17.4
576.6864	18.8
1031.00928	35.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000214
PEPMASS=343.26355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0208; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000214
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000214
SCANS=526
ADDUCT=[M+H]+
EXACTMASS=342.256249804688
FORMULA=N/A
SPLASH=splash10-0006-2964000000-944b237b91bb4256361b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
42.29545	125.3
43.05462	139.0
43.25062	26.3
55.05405	293.0
57.07174	157.4
62.98689	44.3
67.05337	530.9
67.09101	10.2
68.05788	95.7
69.07009	246.1
69.09978	14.1
73.0639	110.9
73.09898	5.0
78.98592	87.9
79.05367	119.6
81.03354	228.9
81.07024	1318.4
81.1559	30.1
83.08477	335.0
84.01953	67.0
84.0887	132.6
85.02832	44.8
86.05902	91.2
91.05267	83.6
92.05347	11.3
93.07055	937.9
93.94489	21.0
95.08507	1101.2
97.09936	195.3
97.28736	36.5
97.30867	68.5
97.96836	17.1
99.07957	255.0
103.05458	188.1
105.03387	580.3
105.07063	681.5
105.15099	8.2
105.17238	8.0
107.08575	485.0
107.39998	74.2
109.06441	105.0
109.10172	1180.6
109.35851	23.0
111.08229	106.3
111.11485	239.9
112.09776	112.3
114.95581	24.9
115.07355	28.1
116.05871	85.4
119.08556	530.3
119.1208	10.4
119.59884	32.2
120.33955	40.1
121.0635	188.2
121.09983	1382.3
121.17854	20.2
121.36919	10.0
121.44199	19.0
121.77947	54.5
123.07233	28.3
123.1157	91.2
126.30697	28.0
127.99313	25.4
128.93645	128.5
129.03319	83.8
131.08427	87.0
133.02896	259.6
133.10046	840.3
133.14073	11.1
133.40779	19.7
135.11629	1240.8
135.36835	12.0
135.94589	28.1
137.12576	74.9
139.07207	100.8
141.09033	109.4
141.93919	162.1
141.96373	26.2
143.08394	50.2
145.09903	147.9
146.10948	105.3
146.41217	51.2
147.11649	1050.3
147.28348	22.2
147.56169	27.2
148.11633	85.1
148.95842	78.6
149.13179	1412.6
149.49059	22.8
149.62187	30.3
151.11165	140.7
151.23839	11.0
153.09685	391.5
153.13173	161.9
153.17763	6.0
153.85966	123.7
155.08614	103.1
155.1048	109.4
157.06332	128.7
157.09834	194.2
159.04831	132.3
159.11685	295.6
161.13171	1344.5
162.13545	67.1
162.39076	37.2
163.07463	969.9
163.11218	610.6
163.14725	1046.0
163.78215	11.4
164.07704	160.9
164.15257	123.3
165.08742	52.2
165.12158	31.0
165.16338	214.3
165.21571	7.2
167.10318	358.2
167.242	37.1
171.11594	277.5
173.13214	802.2
173.54703	42.1
174.13988	39.2
174.2256	14.1
175.1488	892.9
175.19557	13.1
175.40945	59.7
175.55476	25.0
177.12717	200.0
177.16345	142.8
177.21283	5.1
179.10756	342.0
181.06677	114.0
181.12082	675.1
182.12375	141.4
183.11449	37.1
185.13223	238.6
185.18433	10.3
186.09991	72.2
187.1114	10.6
187.14912	223.0
188.11569	17.4
188.5497	37.5
189.00961	24.7
189.03819	89.3
189.08923	117.5
189.16188	658.8
189.31477	8.1
189.35414	28.0
193.09846	68.7
193.12325	545.3
194.10652	157.5
195.13512	19.3
195.17285	124.1
197.02397	129.2
197.12703	119.3
199.14091	78.6
200.0762	145.4
200.15004	20.4
201.12172	80.5
201.16293	2673.1
201.22893	15.0
201.422	9.6
201.90846	27.8
202.16417	137.3
202.20015	12.6
203.14426	230.5
203.17825	124.6
204.39214	31.5
205.16425	43.8
205.86295	59.2
206.2372	20.0
207.13736	682.8
208.13849	80.9
209.15367	162.3
211.14745	329.8
213.08936	104.9
213.1246	93.5
215.14336	527.0
215.17998	1319.9
215.22913	17.3
215.64494	23.2
217.1566	212.7
217.19519	191.0
219.13855	116.1
220.80457	63.8
221.15303	79.1
222.22246	58.1
222.24609	21.9
223.16731	100.4
224.17229	89.4
225.15836	192.8
225.18803	53.2
225.24928	38.7
227.02206	7.0
227.1767	238.2
227.23695	5.0
229.15659	370.6
229.19119	155.1
230.05545	20.1
230.19312	33.7
233.15198	1215.5
233.18344	259.2
233.34264	35.0
234.16035	118.2
235.16719	226.6
237.98424	153.4
239.17039	67.7
240.22604	41.7
241.07863	58.1
243.17021	464.9
243.20953	86.0
244.16937	13.1
244.46834	20.0
247.16901	389.7
247.4846	74.4
247.84561	13.1
248.16325	31.3
248.79091	32.0
249.18535	80.4
251.13562	90.2
252.07358	17.1
253.19005	55.0
254.08453	60.4
255.21112	138.8
255.93018	54.4
256.93082	6.2
257.18698	19.1
258.22934	138.7
261.18469	1421.6
262.02887	12.2
262.18985	59.8
263.12564	98.5
265.79395	81.2
267.17346	72.8
267.20432	84.0
269.18112	110.3
270.07562	45.6
271.15182	134.4
274.15985	79.1
275.1983	273.8
277.2157	99.4
280.19662	53.0
280.85117	33.9
280.88123	6.4
281.01538	6.6
281.81665	60.5
282.95706	26.1
283.03604	7.4
283.06931	74.3
283.24203	1576.2
283.37253	23.5
283.43124	9.4
283.68848	32.9
283.79651	105.2
287.20297	91.1
295.07312	142.8
296.78888	72.8
297.68082	27.8
297.83929	103.0
297.91867	99.0
300.06824	184.8
301.2204	81.6
307.1716	109.8
307.23999	1068.6
308.24365	27.8
311.04016	246.2
311.16583	87.6
313.48666	97.5
315.09976	152.2
316.01416	14.4
324.85101	55.9
325.16483	109.3
325.21924	541.8
325.25305	1295.5
325.32361	31.3
326.25381	181.4
326.33444	48.5
342.40915	69.1
342.96857	39.5
343.18219	317.2
343.2233	3041.3
343.25998	4404.9
343.55222	83.5
343.58151	25.1
343.76132	42.0
343.84772	65.6
344.05798	10.3
344.18283	95.5
344.26572	416.1
344.39407	12.7
356.15378	21.0
464.62811	35.7
481.59503	182.9
481.71152	8.0
587.28955	16.0
949.97113	18.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000215
PEPMASS=343.263664
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0206; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000215
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000215
SCANS=527
ADDUCT=[M+H]+
EXACTMASS=342.256363935048
FORMULA=N/A
SPLASH=splash10-0006-2924000000-ebc40a4f03b555b99b09
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07032	2373.9
67.05473	2266.4
81.07005	6972.9
81.30878	2378.6
83.08582	6599.3
93.06973	2754.1
94.97848	2422.7
95.08576	7029.9
100.63046	2367.6
105.07003	3904.9
107.08554	3984.4
109.10126	7321.1
119.08578	5208.3
121.10124	8573.8
122.28407	2536.9
123.07972	2970.4
128.72516	2186.8
133.10139	5243.8
135.11702	9765.3
141.46175	2079.6
145.10152	2467.6
147.11758	11040.5
149.13246	6583.8
161.13292	15618.6
163.14822	4966.6
167.10701	6168.3
167.28293	1905.7
173.13226	4180.4
175.14839	7134.7
181.12221	5517.7
187.14836	3802.6
189.1642	2908.1
193.1227	2599.9
199.76378	2478.2
201.1636	11383.3
215.17969	3320.9
233.15363	6272.7
261.18549	4243.0
283.24246	5312.7
298.20154	3913.4
307.24045	2895.2
317.27011	2916.8
325.25351	7607.3
343.26379	53745.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000216
PEPMASS=343.263649
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0207; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000216
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000216
SCANS=528
ADDUCT=[M+H]+
EXACTMASS=342.25634945
FORMULA=N/A
SPLASH=splash10-0006-0779000000-dce798e906d24e4a604b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07059	51.0
95.08725	53.0
96.74382	12.0
107.60931	40.0
108.08762	31.0
109.09717	26.0
119.08769	23.0
121.10206	109.0
122.11009	30.0
131.08118	47.0
140.11623	27.0
141.09294	26.0
143.08803	22.0
147.1107	19.0
148.1201	23.0
149.09688	28.0
150.1333	29.0
151.13815	17.0
153.13007	41.0
158.10461	27.0
161.13536	80.0
163.07349	76.0
163.11543	40.0
163.14545	44.0
167.10811	68.0
169.12015	43.0
172.9877	19.0
175.13824	34.0
177.1712	18.0
182.09036	28.0
187.16318	31.0
189.16405	29.0
190.96487	29.0
194.27985	52.0
195.13396	32.0
196.17755	23.0
199.15193	29.0
201.17023	19.0
203.04092	17.0
204.92944	22.0
209.14632	14.0
211.15355	32.0
211.75766	20.0
211.97406	31.0
213.01601	27.0
215.14607	17.0
215.1846	53.0
221.16193	17.0
226.14822	19.0
228.95752	19.0
231.01746	17.0
233.15225	68.0
233.18834	19.0
235.16731	30.0
236.90373	18.0
239.04198	27.0
240.35347	33.0
240.95207	20.0
243.17897	32.0
244.21591	20.0
247.14426	20.0
247.16212	24.0
247.1826	43.0
248.17386	20.0
249.0323	26.0
252.96162	11.0
254.13933	22.0
256.948	18.0
259.49905	26.0
264.15414	22.0
266.94409	12.0
275.19461	39.0
277.1521	39.0
279.13297	24.0
283.0141	24.0
283.24393	75.0
287.20401	42.0
288.20441	20.0
289.02542	18.0
290.13846	21.0
290.40283	18.0
291.01224	34.0
296.63797	37.0
297.75549	12.0
299.08887	24.0
300.5567	22.0
303.08041	24.0
305.04913	32.0
306.0347	24.0
306.87061	21.0
307.24222	57.0
307.36447	17.0
308.24741	18.0
309.24579	16.0
317.06018	41.0
325.25299	86.0
327.69461	24.0
332.11365	24.0
341.19165	95.0
341.26611	68.0
342.20926	11.0
343.19559	20.0
343.26233	608.0
344.04404	21.0
344.22766	44.0
344.2619	198.0
345.25873	14.0
346.26907	19.0
347.20892	21.0
428.12985	15.0
538.33655	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000217
PEPMASS=343.263675
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0206; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000217
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000217
SCANS=529
ADDUCT=[M+H]+
EXACTMASS=342.25637543
FORMULA=N/A
SPLASH=splash10-0006-0978000000-4255ed75471a8484706c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.04018	21.0
100.2804	36.0
109.1018	40.0
114.05541	26.0
119.08543	80.0
121.10012	41.0
123.11533	20.0
123.94296	40.0
126.06007	30.0
127.07624	16.0
128.87633	28.0
133.03839	40.0
134.98047	27.0
135.11574	31.0
139.11211	24.0
140.99574	24.0
143.10716	31.0
144.08363	16.0
145.10178	32.0
153.09485	55.0
161.13602	28.0
163.0742	18.0
163.11078	32.0
163.15038	93.0
168.07658	21.0
171.11386	18.0
173.07803	22.0
175.14729	70.0
177.01814	19.0
177.06174	38.0
179.10844	25.0
180.97105	37.0
181.10873	14.0
185.13229	19.0
188.53528	30.0
189.16988	11.0
193.12651	21.0
194.94922	21.0
195.09909	17.0
195.13232	23.0
196.12553	21.0
201.16289	79.0
203.01865	31.0
204.48228	40.0
205.01721	24.0
211.14919	25.0
215.17912	56.0
216.18935	28.0
224.67303	42.0
227.96632	33.0
229.1978	21.0
230.57277	34.0
233.149	74.0
235.16205	19.0
240.23096	16.0
240.98793	22.0
243.18524	15.0
247.17091	47.0
247.20122	30.0
248.63477	22.0
250.19046	21.0
253.01514	12.0
257.17587	27.0
257.509	32.0
261.96097	21.0
263.04071	11.0
277.08966	29.0
280.93307	23.0
281.23077	24.0
283.08646	39.0
283.15244	27.0
283.23804	75.0
284.81769	14.0
286.14709	13.0
288.20364	12.0
298.91833	23.0
301.2345	26.0
303.15829	25.0
306.13757	28.0
307.2413	65.0
315.26093	25.0
325.25684	121.0
326.26596	22.0
326.98044	19.0
341.01929	17.0
341.21106	25.0
341.26508	17.0
343.17459	21.0
343.21625	60.0
343.26245	557.0
344.19962	19.0
344.27014	128.0
346.65579	34.0
442.83826	18.0
534.27026	24.0
609.3446	22.0
623.75568	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000218
PEPMASS=343.263905
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0204; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000218
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000218
SCANS=530
ADDUCT=[M+H]+
EXACTMASS=342.256605155759
FORMULA=N/A
SPLASH=splash10-0006-2946000000-84dc8fe2140fb97fef1f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.31631	1724.4
54.10695	1742.7
54.66204	2164.8
60.58738	1859.2
62.79214	2032.1
63.23983	1728.2
79.39767	2017.7
81.06989	6677.8
83.08585	2328.7
91.89394	3141.6
93.07003	4965.7
95.08549	9042.9
105.06949	2606.3
106.65095	2550.8
107.08564	12491.0
109.10162	12420.2
111.08139	3030.6
119.08557	3743.2
121.10138	9597.2
121.9211	2467.0
123.11707	2885.1
133.10149	7066.5
135.11739	12564.1
147.11699	8905.8
149.13275	9381.2
153.09164	3259.1
159.11713	5046.2
161.13272	12122.6
163.14806	10631.7
167.10646	3201.6
168.00264	2358.8
171.11754	3407.1
173.13268	5315.1
175.14963	4775.4
177.16415	3782.9
179.10754	2770.3
181.12201	3130.6
187.14897	4192.7
189.16449	3273.7
193.12219	6011.8
195.13828	3679.5
201.16431	3730.1
203.18008	3274.7
207.13914	4995.1
215.1433	6700.3
215.17822	11773.3
221.15343	3901.0
233.15332	13354.8
247.16826	10956.5
255.84698	2558.3
261.18494	7905.7
272.34134	2554.6
282.04968	2382.4
283.24234	6767.7
307.24179	4364.8
325.25217	9362.6
343.23181	2406.3
343.2637	99199.0
343.30002	2283.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000219
PEPMASS=343.26375
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0205; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000219
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000219
SCANS=531
ADDUCT=[M+H]+
EXACTMASS=342.25645011
FORMULA=N/A
SPLASH=splash10-0006-0879000000-a2c304e3d3b2b814d747
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05577	25.0
81.07015	52.0
93.07014	72.0
94.07017	28.0
97.02937	34.0
105.07	22.0
106.07336	29.0
107.08706	43.0
108.07964	21.0
110.10431	23.0
111.08166	39.0
114.40273	24.0
116.06551	28.0
118.0578	23.0
119.08678	117.0
120.05046	22.0
121.10199	27.0
124.0754	31.0
132.03848	31.0
133.10219	49.0
135.11909	33.0
136.06625	18.0
137.09503	20.0
140.09827	35.0
142.07623	17.0
143.07213	24.0
144.0927	21.0
145.10065	17.0
146.02197	22.0
146.06152	30.0
147.11974	83.0
149.1356	78.0
153.09477	20.0
154.09492	22.0
154.6675	20.0
155.11047	31.0
155.14124	41.0
159.076	24.0
159.1129	28.0
161.13289	50.0
163.11549	44.0
163.15155	31.0
164.15082	28.0
165.08977	19.0
172.119	20.0
175.06761	17.0
175.08974	22.0
175.12332	29.0
175.14671	106.0
177.1329	26.0
179.08124	29.0
179.10501	23.0
179.134	38.0
180.14177	24.0
181.12482	48.0
182.10428	21.0
184.11516	23.0
186.12773	17.0
187.14879	17.0
195.13475	52.0
199.12035	28.0
201.12064	46.0
201.16603	60.0
204.0851	18.0
204.18881	23.0
205.1134	18.0
205.13989	34.0
207.14215	21.0
208.96062	17.0
209.1685	30.0
210.03323	20.0
211.12956	23.0
213.16377	59.0
215.18254	107.0
218.16554	21.0
220.2001	25.0
221.09338	17.0
221.15385	23.0
222.15503	18.0
222.17966	18.0
223.01486	15.0
224.14679	31.0
226.8808	13.0
231.17419	16.0
231.66821	32.0
233.11818	21.0
233.15202	41.0
235.1635	16.0
239.18642	14.0
241.18115	25.0
242.12401	24.0
242.16336	19.0
243.21585	26.0
245.15611	19.0
245.19861	21.0
247.1727	52.0
248.16577	11.0
249.18947	29.0
250.09377	31.0
250.22183	18.0
256.1394	20.0
257.18094	20.0
259.17365	30.0
261.18619	45.0
267.20505	16.0
269.151	21.0
274.6232	35.0
275.19821	29.0
277.15579	18.0
279.23352	48.0
280.22491	21.0
281.11133	24.0
281.14111	22.0
281.22702	27.0
283.21136	20.0
283.24286	108.0
284.12112	17.0
287.20844	16.0
289.18024	23.0
291.2572	13.0
294.18811	24.0
297.26724	17.0
301.16159	22.0
304.23935	11.0
307.18457	16.0
307.2402	80.0
308.34476	23.0
309.15964	35.0
309.64896	30.0
310.1402	16.0
311.26874	24.0
312.83768	16.0
313.11819	23.0
313.16949	16.0
313.56055	17.0
314.02094	12.0
314.19498	35.0
314.6123	21.0
320.74527	40.0
321.1525	28.0
323.19571	29.0
323.24896	16.0
324.7189	28.0
325.20007	29.0
325.2471	104.0
326.26135	42.0
327.11954	18.0
341.20575	21.0
341.24612	45.0
341.29437	50.0
342.16681	34.0
342.21796	42.0
342.26175	20.0
342.65591	44.0
343.11243	22.0
343.14508	16.0
343.17657	63.0
343.22516	43.0
343.2644	397.0
343.35056	20.0
344.13	19.0
344.15765	38.0
344.19797	23.0
344.26855	246.0
344.35049	17.0
345.2023	20.0
345.26575	54.0
346.17087	19.0
346.19064	20.0
346.24689	23.0
365.14838	25.0
525.29346	13.0
553.39111	11.0
562.47864	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021A
PEPMASS=343.263879
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0204; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021A
SCANS=532
ADDUCT=[M+H]+
EXACTMASS=342.256578880985
FORMULA=N/A
SPLASH=splash10-0gvp-1932000000-7885d4a36d50d5b6e52f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05233	13.0
69.06948	26.0
79.05225	26.0
81.06934	92.0
83.0835	53.0
85.06376	13.0
91.05412	53.0
93.06939	79.0
95.08331	105.0
97.10069	26.0
101.02001	13.0
105.07045	92.0
107.08532	105.0
109.09867	53.0
117.06892	13.0
119.08574	105.0
121.09956	119.0
123.08169	26.0
123.11774	13.0
127.02097	13.0
129.06683	26.0
131.08376	13.0
132.68805	13.0
133.10002	66.0
135.11525	158.0
137.09435	13.0
139.07617	13.0
143.08755	26.0
145.10358	40.0
146.10748	13.0
147.11829	158.0
149.12962	66.0
157.10081	66.0
159.11311	53.0
161.09698	13.0
161.13284	198.0
163.11479	26.0
163.14366	40.0
167.10774	40.0
171.11386	26.0
171.12495	26.0
173.0929	13.0
173.13193	79.0
175.1151	13.0
175.14874	119.0
178.55052	13.0
179.10585	40.0
181.12094	40.0
184.07176	13.0
185.13689	40.0
187.14496	40.0
189.12889	40.0
189.16774	53.0
193.12419	40.0
197.13152	26.0
199.14563	40.0
201.1259	13.0
201.16595	198.0
203.1824	26.0
207.1377	40.0
209.13066	13.0
211.14548	26.0
215.13986	13.0
215.17717	53.0
221.14807	13.0
225.16135	26.0
227.17726	26.0
229.15939	13.0
229.1936	13.0
233.14949	105.0
235.16827	13.0
243.17625	26.0
247.16612	40.0
249.18214	26.0
261.18311	40.0
265.19324	13.0
279.20251	13.0
281.22412	26.0
283.05338	26.0
283.23877	105.0
287.19867	26.0
307.24463	66.0
311.04694	13.0
325.25323	92.0
343.09933	13.0
343.19354	27.0
343.23279	13.0
343.26419	384.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021B
PEPMASS=343.263876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0204; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021B
SCANS=533
ADDUCT=[M+H]+
EXACTMASS=342.256575895241
FORMULA=N/A
SPLASH=splash10-000w-2942000000-b897ef488d0124837bd5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06972	53.0
93.06973	26.0
95.08639	53.0
101.02174	26.0
107.08414	79.0
109.09747	26.0
119.08596	53.0
121.10444	79.0
135.11703	26.0
147.11836	53.0
149.13315	53.0
171.11566	26.0
175.14679	26.0
184.06972	26.0
197.1313	26.0
201.16173	26.0
215.17683	26.0
233.1512	26.0
240.23314	26.0
261.18704	53.0
275.19916	26.0
283.24277	53.0
307.23874	26.0
325.2496	26.0
343.26559	105.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021C
PEPMASS=343.264176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0201; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021C
SCANS=534
ADDUCT=[M+H]+
EXACTMASS=342.256875551112
FORMULA=N/A
SPLASH=splash10-0006-3948000000-4f49eefce5a9e253575a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01137	2146.8
66.41751	2053.7
67.05434	2559.3
70.06523	4662.6
71.06261	2444.7
73.9984	2229.3
77.8119	2337.6
81.06983	9892.2
83.08549	10872.6
83.41746	2198.4
86.09656	14472.6
87.10011	3177.8
95.03023	2413.1
95.08576	13743.8
96.04482	31908.4
102.31062	2067.9
107.08563	13489.5
109.10139	12480.8
116.07075	13953.0
118.82998	2148.7
119.08599	9139.6
120.0808	5409.3
120.67793	2361.8
121.10135	12809.5
123.11655	3161.0
126.60796	2036.3
133.1011	10011.5
135.1172	15817.6
145.10074	3377.7
146.06068	11014.4
147.11739	19278.4
149.13306	14395.2
155.04636	4565.1
159.11694	4652.1
161.13297	25753.0
163.14857	9069.6
166.08601	4620.1
167.10733	5470.8
170.87817	2380.9
173.13335	10417.0
175.14857	15204.3
179.10681	3593.3
181.12262	4242.5
187.14914	5562.5
189.16487	8858.4
192.06548	3222.9
193.12251	8796.9
200.18446	5083.0
201.16469	31880.7
207.13898	5358.0
214.13724	2221.3
215.18016	15323.9
221.15457	3920.8
229.15784	2345.9
233.15468	17552.5
240.13582	4114.4
240.23349	4699.6
247.17079	11115.0
261.18512	14375.8
275.20401	3643.3
283.24359	21909.1
307.2442	9230.4
325.25443	18807.0
343.16772	61074.5
343.26434	162323.4
343.30505	5764.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021D
PEPMASS=343.263847
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0205; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021D
SCANS=535
ADDUCT=[M+H]+
EXACTMASS=342.25654745
FORMULA=N/A
SPLASH=splash10-0006-0649000000-98df533bec3ed4a5f0cd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.00482	22.0
79.05317	65.0
81.06778	38.0
83.08688	31.0
91.05544	72.0
93.06945	75.0
95.08544	112.0
96.08552	29.0
96.77615	12.0
105.06801	17.0
107.08493	74.0
109.09856	19.0
115.05454	16.0
119.08558	184.0
121.10098	138.0
123.11783	70.0
125.09498	23.0
127.07732	26.0
130.99864	29.0
131.08655	44.0
133.10146	107.0
135.08003	21.0
135.11644	131.0
136.11981	57.0
145.09904	62.0
147.11702	146.0
148.1162	25.0
149.13394	161.0
149.66074	30.0
151.14919	25.0
155.08347	16.0
159.11407	27.0
160.12546	23.0
161.13504	254.0
163.07632	104.0
163.14961	272.0
165.08844	20.0
167.07149	24.0
167.10622	81.0
169.09973	41.0
172.06778	26.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021E
PEPMASS=343.26389
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0204; sirius atomic difference: -6C, -4H, 4N, -1O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021E
SCANS=536
ADDUCT=[M+H]+
EXACTMASS=342.25659035
FORMULA=N/A
SPLASH=splash10-0006-1879000000-8c28456aee8b4505394f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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539.25031	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021F
PEPMASS=343.263813
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0205; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021F
SCANS=537
ADDUCT=[M+H]+
EXACTMASS=342.25651267
FORMULA=N/A
SPLASH=splash10-0006-0659000000-08981d8ab6c7800ae283
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021G
PEPMASS=343.263876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0204; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021G
SCANS=538
ADDUCT=[M+H]+
EXACTMASS=342.25657620000004
FORMULA=N/A
SPLASH=splash10-0006-0679000000-b4b0ec2e0743c803f305
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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492.14075	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021H
PEPMASS=343.263826
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0205; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021H
SCANS=539
ADDUCT=[M+H]+
EXACTMASS=342.25652562
FORMULA=N/A
SPLASH=splash10-004l-0955000000-4970a4e8f80710ea5d7f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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382.03851	12.0
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537.25916	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021I
PEPMASS=343.26396
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0203; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021I
SCANS=540
ADDUCT=[M+H]+
EXACTMASS=342.25666015
FORMULA=N/A
SPLASH=splash10-0006-0569000000-4fc2036c26749d159d6a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.9476	13.0
95.04752	20.0
107.08396	31.0
109.10345	25.0
119.08568	27.0
120.08604	22.0
121.10011	30.0
125.56741	28.0
135.1123	23.0
137.11951	14.0
140.06667	32.0
147.05064	22.0
147.11313	48.0
149.93311	14.0
161.1306	44.0
161.83971	12.0
163.31537	12.0
175.08011	26.0
175.14722	25.0
183.12042	26.0
189.1201	20.0
197.12938	17.0
215.14214	20.0
215.17975	20.0
215.92853	24.0
215.97957	19.0
223.17522	24.0
224.04683	27.0
233.13811	25.0
235.17641	11.0
238.94022	22.0
247.16867	16.0
250.79431	31.0
258.09601	24.0
261.10867	13.0
261.18576	29.0
261.91745	19.0
262.01477	24.0
262.08398	26.0
267.22763	25.0
268.03265	34.0
268.96613	28.0
283.2374	89.0
284.24677	20.0
292.67062	30.0
296.91629	23.0
297.03479	25.0
306.95602	12.0
307.23404	35.0
310.20218	27.0
317.19186	33.0
321.70413	30.0
323.23608	19.0
325.24887	50.0
326.02576	26.0
328.41046	14.0
331.72424	27.0
341.07443	21.0
341.25858	20.0
342.05206	18.0
342.1886	44.0
342.63632	25.0
343.03622	17.0
343.14624	31.0
343.21625	29.0
343.26068	320.0
344.25662	23.0
385.00116	47.0
385.08575	14.0
443.31201	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021J
PEPMASS=343.263931
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0204; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464707, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021J
SCANS=541
ADDUCT=[M+H]+
EXACTMASS=342.256631274414
FORMULA=N/A
SPLASH=splash10-0006-2953000000-25f77fe7ca962b113ba1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01721	166.5
55.05412	373.2
55.34402	22.4
57.03456	182.7
57.06984	120.9
57.37846	24.0
59.04726	23.1
67.05426	373.1
67.07291	25.1
68.05716	25.3
69.06894	702.5
69.09753	29.2
69.11676	6.2
71.08608	145.8
73.06582	264.2
73.09652	17.2
73.11182	8.7
78.03787	16.0
79.0527	220.1
80.76155	13.0
81.07014	465.9
81.16833	5.6
82.41356	7.2
83.08611	818.8
83.12267	15.2
85.1015	143.6
87.06241	251.6
87.1069	10.0
89.05704	132.8
91.0524	286.7
91.60369	44.1
93.00124	173.5
93.0691	471.0
93.127	19.4
95.08554	941.6
96.0871	33.0
97.10046	72.9
97.53152	34.4
99.08042	171.9
100.39147	102.3
100.43362	6.2
105.03238	318.3
105.06899	81.8
107.08414	771.9
109.10067	812.1
109.13925	9.1
109.19757	28.5
111.11575	69.1
113.0953	195.8
115.0711	56.2
117.958	157.1
117.99794	7.2
119.08641	601.2
121.10152	866.6
121.3938	34.5
123.08068	129.8
123.11565	569.3
125.09531	271.3
127.07488	125.5
130.06293	8.0
131.03482	34.7
131.05339	85.9
133.09985	665.8
133.61493	6.0
134.10185	226.9
134.14561	13.2
134.16788	9.2
135.11702	1703.1
135.65027	29.0
136.73067	26.9
139.1106	68.1
139.99101	33.1
141.03337	160.2
141.09554	28.0
141.12636	59.4
141.97226	79.1
143.01312	181.8
143.08568	85.9
143.11565	5.4
143.19672	26.0
143.80925	33.1
145.03036	118.7
145.10069	580.3
145.16774	6.0
147.04311	92.9
147.11583	1616.4
147.16158	19.4
147.35442	7.2
147.37158	9.1
147.5574	6.0
148.1221	380.1
148.84029	26.1
148.97691	163.5
149.13297	785.4
149.17664	130.7
149.32428	51.4
149.96646	17.2
151.07228	73.5
151.11038	138.1
152.35855	62.3
153.08919	175.9
153.12981	73.5
155.08682	181.3
157.0668	130.5
157.10573	41.5
158.11046	76.3
159.07861	22.0
159.11554	293.5
159.15955	11.4
161.09425	256.1
161.1322	1818.4
161.18462	25.2
162.13487	208.6
163.07445	1119.6
163.10446	130.2
163.14809	517.3
163.30191	40.0
163.51671	17.4
165.12386	94.6
167.10506	862.8
169.09993	44.0
169.12209	36.9
169.99651	28.4
171.11456	26.3
173.13257	732.3
173.33174	13.2
173.50572	19.0
175.14836	1496.1
175.56285	55.3
176.14978	42.7
177.16438	36.4
179.10698	103.3
181.12207	795.0
181.17426	16.0
181.75526	25.0
182.12323	73.5
182.19818	32.3
184.01527	40.0
185.13292	255.4
187.10585	10.3
187.14877	512.2
188.14738	112.2
189.01398	46.1
189.12389	32.4
189.16461	410.1
190.1581	81.7
191.10556	260.9
191.14301	111.5
191.18539	9.0
193.06674	109.5
193.12206	408.2
193.43243	10.4
193.49393	50.5
193.73267	47.3
195.1389	58.2
196.12657	52.8
197.12851	157.6
199.05847	117.9
199.07544	137.0
199.10492	21.9
199.14799	323.1
199.20158	9.0
201.12669	219.2
201.16322	2183.4
201.21451	36.1
201.25546	17.7
201.31853	11.0
201.69197	44.3
201.77844	33.9
202.16266	133.0
202.20682	11.0
202.99544	10.9
203.07047	92.9
203.12802	45.0
203.17805	235.3
205.06625	105.0
207.13899	429.0
209.14001	102.4
209.30989	14.0
211.14764	118.2
213.16412	77.5
215.14395	278.6
215.17838	1456.6
216.18367	111.5
217.15569	92.1
219.13669	99.2
221.15347	253.9
224.15071	209.3
224.21719	6.1
225.16203	86.2
226.1649	24.3
227.05659	49.7
229.15752	129.2
229.19461	107.1
229.49664	21.4
229.67064	45.7
230.90839	85.1
231.17278	150.6
231.20511	63.0
233.15166	1638.9
233.21144	11.1
233.96986	8.0
234.1519	155.1
234.79416	27.4
235.16904	337.2
235.90874	21.3
239.14519	16.0
239.17471	112.3
240.22906	278.4
241.19406	104.6
242.05505	32.9
243.17415	215.7
243.20615	69.6
245.15237	110.7
247.16914	632.6
247.23732	179.2
247.76741	16.2
247.8237	33.1
248.79991	60.8
249.1834	99.8
251.04874	102.2
251.08623	33.4
251.17943	214.8
252.06943	38.9
252.15086	8.0
255.15834	75.0
255.20534	127.8
255.23621	29.1
255.36388	25.2
256.03778	214.3
256.10904	7.0
257.14713	75.5
257.18661	182.9
258.09409	19.0
259.1651	25.9
259.20526	10.7
260.16754	51.5
261.18463	662.2
261.24744	5.4
262.10083	22.1
263.07526	42.6
265.71979	37.4
265.79437	60.6
265.96921	22.0
267.2081	139.3
267.79984	35.6
268.16669	105.9
269.19138	429.1
269.26245	9.1
274.89767	67.5
275.19562	314.3
275.66907	16.3
279.08743	69.5
279.17215	15.8
280.19507	29.5
280.93106	73.0
281.22299	195.1
281.88617	32.5
283.17157	91.0
283.24124	1208.1
283.31107	6.5
284.08716	8.0
284.24704	214.7
285.1806	107.6
287.19724	160.1
287.98254	32.5
289.02304	135.5
290.18265	161.2
297.0506	17.3
297.17255	118.8
297.22165	94.9
297.25443	40.3
300.19714	34.8
301.91922	13.0
303.08051	7.0
307.24011	665.4
307.54053	25.4
307.63202	7.0
308.24603	80.9
309.2399	236.9
309.31766	11.2
313.15039	185.7
313.21982	7.0
325.14822	152.0
325.21878	132.1
325.25354	821.6
325.47421	5.1
326.05817	12.2
326.25397	138.3
326.34058	24.4
326.53537	18.3
327.9498	72.4
343.13724	64.8
343.22586	2420.8
343.26187	4122.2
343.43259	44.2
343.51822	162.5
343.55295	31.8
343.77979	33.4
343.83774	14.3
343.91013	67.1
343.94467	57.1
343.99994	15.0
344.08228	58.3
344.11392	68.1
344.18726	19.7
344.22852	446.0
344.25613	205.1
344.31308	114.3
344.56137	21.7
345.0069	66.0
345.24911	15.2
346.28412	30.5
364.16568	18.0
436.3692	8.9
463.82138	74.3
477.11276	51.0
477.14984	8.1
600.56189	8.1
609.2002	12.1
619.90442	57.2
655.12244	10.0
782.97339	23.0
833.15546	23.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021K
PEPMASS=343.264061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0202; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021K
SCANS=542
ADDUCT=[M+H]+
EXACTMASS=342.25676108931003
FORMULA=N/A
SPLASH=splash10-052e-2942000000-e779ec8ff7f82b6a55d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.57253	4436.4
55.05513	33727.5
57.07072	14608.9
63.479	4058.3
67.05095	4946.6
67.05505	113807.4
69.03419	14647.2
69.07063	75579.3
71.04995	7737.6
71.0861	6872.1
74.09685	6386.1
74.30915	3975.5
79.0551	41740.3
81.07067	207884.5
83.08087	7483.0
83.08625	102515.8
85.06499	10888.6
85.81359	6104.3
86.09707	10125.9
91.05492	41471.1
91.99519	4962.8
93.07062	143470.2
94.06567	5366.4
95.04961	5620.9
95.07919	8727.6
95.0862	232439.8
97.06525	16302.4
97.10168	12589.0
99.08118	10364.2
102.88866	4809.9
103.05415	4847.9
105.07047	117062.1
107.08606	208770.4
109.09295	7135.7
109.10175	263914.4
109.10815	4866.0
109.11037	8518.4
111.05558	6963.6
111.08094	13883.6
111.11738	5411.3
117.07029	8977.5
119.07629	8026.9
119.08601	142567.6
121.10163	243496.4
123.05589	10401.9
123.08092	16386.8
123.11722	50760.2
127.07504	5773.9
131.08586	33529.6
133.10159	151766.2
135.0807	22157.8
135.10529	11276.4
135.11725	262344.3
135.12617	5508.0
137.13222	10216.0
139.07549	11079.5
140.16597	4570.9
143.08585	14807.7
145.10144	68241.0
147.08026	5436.5
147.11717	243709.7
149.09598	17943.9
149.11899	8196.7
149.13289	204324.3
151.05087	67842.9
151.11221	7541.8
153.09097	29653.2
155.08594	9089.5
156.0779	4355.7
157.10172	24882.4
159.1174	87269.2
161.0976	8930.6
161.13287	192346.9
161.14627	3458.1
163.11227	27888.6
163.14848	104159.0
167.1067	37689.4
169.10231	10249.5
171.11717	66802.5
173.13298	142275.9
175.11203	16449.2
175.1487	128269.5
177.1283	25109.9
177.16415	37600.4
179.10619	38828.5
181.12244	50997.6
182.09541	8050.1
183.1006	10871.5
183.117	13256.4
184.11244	6983.9
185.13322	47458.0
186.09229	8064.1
187.14854	102487.3
189.1277	11893.9
189.16435	45126.7
191.10637	8499.0
191.1434	8062.0
191.31445	4519.4
193.12277	46792.2
195.11795	6496.9
195.13829	29436.1
197.11578	6841.1
197.13335	41155.0
199.14836	35922.2
201.10258	20715.3
201.12776	17322.4
201.16405	141243.4
201.18536	7244.6
202.08568	5718.9
203.14354	23965.2
203.17999	14003.7
205.12413	5236.6
207.13866	54055.1
209.15382	13761.5
210.09134	8725.0
211.09421	13212.7
211.1485	33556.6
213.16301	20474.4
215.09024	8640.5
215.14464	50933.3
215.17989	161966.0
217.15887	15154.2
217.19547	8852.7
218.15271	37670.0
219.11517	8139.8
219.13881	19386.9
221.15431	61607.9
225.16415	19685.4
227.17932	20222.6
228.08833	11801.1
229.0977	182285.5
229.15764	27618.9
229.19603	23930.0
231.17499	8884.1
233.15417	151550.6
235.16974	40846.7
237.16638	6504.5
239.17982	6054.0
241.10425	7548.4
241.19482	6319.8
243.17482	26312.4
243.21109	9368.5
243.44229	5569.7
247.16985	129723.2
249.18474	13048.7
251.16208	20461.8
253.17747	6324.3
255.14844	6451.6
261.18549	72879.4
265.19547	10851.3
267.21191	5921.4
269.1636	6597.0
269.19269	6464.3
270.15002	6110.3
271.15369	27076.4
273.18481	9374.6
275.202	10968.2
279.159	9531.6
279.2121	7038.3
281.17462	5558.1
281.22665	41956.8
283.20828	8066.3
283.24194	133851.7
287.20081	20192.6
297.16635	108530.2
297.25861	9016.8
299.17615	12299.0
303.20261	9377.0
307.2428	87233.5
308.29633	13394.1
325.16089	13788.8
325.25369	100375.1
343.1658	97275.9
343.22461	10748.2
343.2641	519088.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021L
PEPMASS=343.264019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0203; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021L
SCANS=543
ADDUCT=[M+H]+
EXACTMASS=342.25671934
FORMULA=N/A
SPLASH=splash10-0006-1779000000-21ca40071a9d4912e1d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.02122	27.0
93.06474	27.0
95.0845	42.0
107.08605	48.0
116.06444	22.0
119.08627	36.0
133.09805	51.0
135.11443	35.0
145.1026	31.0
146.06287	16.0
148.12682	26.0
149.13722	30.0
157.10596	22.0
163.04791	21.0
163.07556	48.0
163.14952	70.0
174.1384	20.0
175.14589	17.0
176.15266	18.0
177.01543	23.0
177.16411	26.0
181.12126	43.0
188.15495	18.0
189.12529	26.0
189.15979	33.0
192.11723	34.0
201.14903	25.0
202.17325	16.0
207.12804	39.0
213.16066	23.0
215.17899	85.0
217.19632	16.0
221.13918	16.0
224.97607	36.0
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272.94455	15.0
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343.20682	23.0
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344.20074	17.0
344.22641	21.0
344.26666	73.0
345.12103	17.0
345.26343	22.0
359.40897	33.0
411.12061	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021M
PEPMASS=343.264092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0202; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021M
SCANS=544
ADDUCT=[M+H]+
EXACTMASS=342.25679188000004
FORMULA=N/A
SPLASH=splash10-0006-0559000000-a0f978fa82f86e987e47
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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342.76727	30.0
343.19611	23.0
343.263	510.0
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344.17667	12.0
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392.90451	12.0
421.19214	14.0
563.10797	12.0
565.14819	22.0
667.71936	21.0
1283.75122	21.0
1758.51794	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021N
PEPMASS=343.264092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0202; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021N
SCANS=545
ADDUCT=[M+H]+
EXACTMASS=342.25679196
FORMULA=N/A
SPLASH=splash10-0006-0439000000-1c5c2fa732d5e37f79a7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.00407	28.0
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283.2869	24.0
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343.2634	2918.0
343.46078	11.0
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344.21231	20.0
344.26688	527.0
345.20584	18.0
345.27191	64.0
346.19089	56.0
443.96814	14.0
1104.99878	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021O
PEPMASS=343.26419
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0201; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021O
SCANS=546
ADDUCT=[M+H]+
EXACTMASS=342.2568901
FORMULA=N/A
SPLASH=splash10-002f-1978000000-65d5db50097fd581183d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08605	46.0
93.07159	28.0
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106.08156	22.0
119.08985	28.0
120.09093	19.0
121.04243	16.0
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130.93512	22.0
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133.10088	32.0
135.0694	23.0
135.12013	49.0
139.78732	50.0
145.10664	26.0
147.12445	28.0
148.1239	17.0
149.09654	29.0
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157.09341	21.0
161.13309	28.0
163.11264	42.0
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164.14877	45.0
168.11006	24.0
171.12341	59.0
173.13693	34.0
175.15329	77.0
179.10655	32.0
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196.15065	36.0
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199.07121	20.0
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221.15723	60.0
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233.16093	33.0
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243.21182	32.0
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252.18831	22.0
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261.16644	27.0
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293.20993	22.0
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342.13544	18.0
343.20551	35.0
343.26566	336.0
344.27029	82.0
344.62338	14.0
345.1622	26.0
345.1998	19.0
345.26147	42.0
367.97501	36.0
381.89743	16.0
511.13141	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021P
PEPMASS=343.264182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0201; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021P
SCANS=547
ADDUCT=[M+H]+
EXACTMASS=342.25688247
FORMULA=N/A
SPLASH=splash10-0006-0859000000-138cf05098c5aabb06b3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.06912	27.0
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108.09019	60.0
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115.05488	26.0
119.08523	124.0
120.0903	68.0
121.103	291.0
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131.08469	99.0
133.10237	188.0
135.11781	137.0
136.12152	39.0
145.0995	101.0
147.11681	258.0
148.12103	27.0
149.09715	60.0
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161.13351	212.0
162.13994	33.0
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1348.54626	21.0
1482.90686	22.0
1694.30212	21.0
1695.1344	21.0
1783.28296	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021Q
PEPMASS=343.264113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0202; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021Q
SCANS=548
ADDUCT=[M+H]+
EXACTMASS=342.25681327
FORMULA=N/A
SPLASH=splash10-0006-0957000000-8b7d8d1bb1838970a3f3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.05571	27.0
93.07127	26.0
98.9799	31.0
102.8287	37.0
105.07397	33.0
109.10228	34.0
112.91944	26.0
123.04332	32.0
123.11684	31.0
124.12357	25.0
131.08527	36.0
135.12451	49.0
140.92249	28.0
144.85692	17.0
145.09676	25.0
147.12117	46.0
149.13295	70.0
151.0154	37.0
152.998	34.0
153.10045	53.0
157.12263	35.0
161.13417	37.0
163.07472	31.0
163.15361	73.0
165.09369	16.0
167.01813	24.0
167.10478	35.0
169.09354	31.0
169.114	29.0
170.01186	36.0
170.95265	35.0
170.98779	54.0
173.14049	51.0
173.94186	33.0
173.98994	15.0
175.14665	33.0
176.89427	27.0
177.16455	36.0
177.35641	37.0
187.12469	35.0
187.15154	58.0
190.94803	33.0
191.14684	27.0
193.12161	34.0
196.10341	35.0
201.16122	37.0
207.13657	17.0
215.17842	25.0
217.19087	40.0
219.0262	42.0
221.0439	22.0
222.02783	30.0
226.96883	33.0
229.15796	35.0
233.15506	26.0
235.16975	29.0
242.17351	28.0
243.1729	34.0
245.82693	20.0
248.1694	25.0
253.87914	35.0
256.00095	20.0
261.19196	33.0
264.2692	30.0
267.06903	27.0
271.03589	28.0
275.19745	34.0
281.23117	25.0
282.564	35.0
283.24164	86.0
285.13904	27.0
285.20798	16.0
287.125	40.0
290.11755	34.0
294.95978	34.0
302.94473	22.0
307.24442	38.0
318.76273	31.0
318.81799	26.0
323.15839	40.0
325.21057	47.0
325.25192	63.0
328.08316	23.0
332.98529	29.0
343.10739	58.0
343.22568	27.0
343.2641	564.0
344.21634	23.0
344.27298	176.0
346.07086	26.0
355.18396	26.0
420.15134	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021R
PEPMASS=343.264282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.02; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021R
SCANS=549
ADDUCT=[M+H]+
EXACTMASS=342.25698242
FORMULA=N/A
SPLASH=splash10-0006-0439000000-bb2449f7fd1c91661c41
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.03635	24.0
85.06258	31.0
93.07145	42.0
95.08736	74.0
97.0619	30.0
105.07155	30.0
107.08403	32.0
108.09326	33.0
109.09991	35.0
109.91151	13.0
109.95779	20.0
110.0574	22.0
110.13271	14.0
119.08733	32.0
120.73789	20.0
121.10108	46.0
125.03979	34.0
131.0034	25.0
131.08441	24.0
133.10107	20.0
133.56772	40.0
135.11676	74.0
146.09351	16.0
147.10333	20.0
147.12143	22.0
149.09059	24.0
149.13116	71.0
157.29892	36.0
159.10098	18.0
161.1322	39.0
163.07738	36.0
163.11122	24.0
163.15285	82.0
165.07245	27.0
167.1098	19.0
170.10712	16.0
174.13405	21.0
174.98582	19.0
175.14722	108.0
175.33415	11.0
176.15363	24.0
180.01024	26.0
181.12422	55.0
187.14969	69.0
188.13696	51.0
189.16592	18.0
193.12325	17.0
195.11415	32.0
195.13728	14.0
197.13509	17.0
201.15933	18.0
202.12895	19.0
202.16811	23.0
203.14525	19.0
203.39575	26.0
207.13451	81.0
209.15202	24.0
211.14511	13.0
213.16714	43.0
215.14554	36.0
215.1778	106.0
216.16879	32.0
219.01097	15.0
223.16562	23.0
227.18753	18.0
228.16121	15.0
229.54474	20.0
233.15334	32.0
235.16275	26.0
236.16232	27.0
240.89075	23.0
241.00081	25.0
245.13713	16.0
245.74329	24.0
247.07669	31.0
247.17058	84.0
249.02925	34.0
249.18576	20.0
250.0063	25.0
251.07007	15.0
255.11467	19.0
261.18283	26.0
262.06876	17.0
269.89761	17.0
275.19806	14.0
281.22418	22.0
282.23242	17.0
283.24557	101.0
283.86911	27.0
285.12439	19.0
285.21075	15.0
286.08765	28.0
293.18716	12.0
297.25113	21.0
302.00699	17.0
303.72958	36.0
304.67218	34.0
307.24603	74.0
307.51297	45.0
320.13684	40.0
321.97525	30.0
323.16061	26.0
325.16531	35.0
325.18884	25.0
325.2579	248.0
326.25626	44.0
327.21967	19.0
328.17093	21.0
330.65918	18.0
341.18494	121.0
341.24347	52.0
341.27283	24.0
341.61758	22.0
341.80234	16.0
341.91379	30.0
342.13867	23.0
342.17996	38.0
342.80338	36.0
343.00641	19.0
343.11755	18.0
343.19901	35.0
343.26416	1501.0
343.34213	14.0
343.38101	12.0
343.46213	13.0
343.80371	11.0
344.26984	379.0
344.48456	15.0
345.17224	39.0
345.26953	20.0
346.24945	18.0
346.47916	16.0
346.6868	12.0
371.20428	17.0
626.01752	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021S
PEPMASS=343.264243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0201; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021S
SCANS=550
ADDUCT=[M+H]+
EXACTMASS=342.2569428
FORMULA=N/A
SPLASH=splash10-0006-0659000000-aaaefc15400011c6e561
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06954	42.0
85.06377	25.0
95.08094	44.0
107.08562	120.0
115.07504	32.0
119.08549	34.0
120.09415	30.0
121.09846	24.0
129.07169	30.0
131.08385	21.0
133.10216	71.0
135.11986	60.0
137.13196	26.0
139.4724	20.0
146.10492	25.0
147.11594	111.0
151.81816	34.0
153.08525	29.0
161.1084	15.0
161.13655	25.0
162.13449	27.0
163.14931	88.0
167.02943	32.0
167.11064	25.0
173.09729	16.0
173.13034	60.0
174.98761	21.0
175.14673	61.0
176.1507	22.0
181.12233	64.0
183.12424	27.0
185.12973	26.0
187.15164	17.0
189.12971	17.0
190.16811	20.0
193.12149	27.0
197.14172	20.0
207.13803	28.0
209.04662	40.0
209.06935	22.0
209.15082	47.0
212.08415	36.0
215.13768	21.0
215.17738	74.0
216.14322	18.0
216.18182	27.0
217.01978	21.0
217.19946	15.0
219.11092	30.0
227.18869	22.0
228.9604	23.0
233.15144	16.0
236.16492	26.0
237.1218	31.0
247.15991	26.0
248.17593	26.0
249.0423	29.0
249.12566	25.0
249.18291	45.0
250.08122	17.0
252.19322	20.0
253.02943	33.0
261.17419	25.0
262.48163	20.0
265.13876	24.0
274.20062	25.0
274.66162	26.0
281.15805	24.0
281.21884	43.0
283.24313	46.0
283.49692	23.0
285.17368	25.0
287.17227	32.0
289.0126	18.0
303.19894	19.0
305.16513	18.0
307.24503	38.0
307.45041	11.0
307.61819	27.0
308.23767	13.0
313.00287	30.0
316.93683	23.0
317.29349	27.0
319.17648	16.0
321.00253	34.0
323.10941	14.0
325.25034	107.0
326.12079	25.0
326.25317	79.0
327.08356	23.0
341.18909	75.0
341.24921	34.0
342.24496	38.0
343.1925	13.0
343.26315	933.0
344.26712	104.0
345.25586	16.0
346.28302	17.0
361.20163	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021T
PEPMASS=343.264379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0199; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021T
SCANS=551
ADDUCT=[M+H]+
EXACTMASS=342.25707867
FORMULA=N/A
SPLASH=splash10-0006-0669000000-cfc85f631fb950ecd51e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06968	15.0
105.07002	16.0
107.05976	41.0
109.10411	25.0
115.03759	32.0
121.10457	57.0
124.03976	23.0
133.09929	25.0
135.00237	18.0
135.10007	24.0
135.11742	45.0
147.12029	33.0
153.09413	40.0
156.56755	39.0
157.09962	26.0
159.11905	59.0
161.05234	27.0
161.07253	13.0
161.13754	21.0
163.10909	23.0
167.10759	19.0
169.10538	16.0
172.11371	14.0
173.13271	55.0
175.14877	43.0
178.11732	21.0
179.41533	13.0
181.12166	60.0
183.11682	28.0
184.10686	36.0
186.12271	43.0
193.12425	36.0
195.13762	74.0
197.1331	19.0
201.1694	88.0
207.08057	15.0
207.12975	28.0
209.13454	23.0
209.19211	27.0
212.15514	18.0
215.18312	50.0
221.15367	82.0
227.14909	29.0
228.08028	17.0
228.9894	38.0
229.79391	11.0
232.12071	19.0
233.15558	13.0
238.01411	21.0
239.09837	15.0
241.16449	21.0
247.17285	44.0
249.15672	25.0
249.17996	22.0
251.17958	16.0
256.05566	24.0
261.11298	31.0
261.18274	20.0
265.01431	32.0
266.09048	33.0
267.21188	29.0
268.2121	24.0
270.18536	40.0
272.09598	17.0
279.10284	23.0
279.21518	12.0
283.24039	35.0
284.25095	36.0
286.06229	16.0
287.19681	24.0
296.98074	18.0
299.07245	15.0
300.88306	18.0
303.22836	18.0
305.12665	11.0
306.84161	21.0
307.24243	20.0
314.14804	37.0
319.11633	31.0
322.99948	23.0
323.17889	36.0
323.25296	16.0
325.20383	28.0
325.25409	119.0
328.2793	29.0
332.09033	24.0
339.035	28.0
341.13434	20.0
341.18875	181.0
341.27869	32.0
341.32709	23.0
341.72293	28.0
342.18973	63.0
342.22311	19.0
343.26706	519.0
344.09866	19.0
344.23145	19.0
344.26846	137.0
345.1691	14.0
345.27744	13.0
395.29962	17.0
437.30328	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021U
PEPMASS=343.26443
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0199; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021U
SCANS=552
ADDUCT=[M+H]+
EXACTMASS=342.257130064151
FORMULA=N/A
SPLASH=splash10-0536-2923000000-f8dead7e8bc27447ccff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06834	26.0
67.05618	26.0
79.05379	53.0
81.06707	26.0
83.08506	53.0
91.05436	53.0
93.06963	53.0
95.0863	79.0
101.02449	79.0
105.06776	53.0
107.08698	79.0
109.10181	26.0
119.08126	53.0
121.0966	26.0
133.10338	158.0
135.11697	79.0
145.10362	53.0
147.1149	53.0
149.09515	26.0
149.1331	53.0
159.10776	26.0
161.13103	53.0
163.14543	26.0
167.10403	53.0
171.11565	26.0
173.13557	132.0
175.14491	53.0
179.10574	53.0
181.12273	26.0
185.13292	26.0
187.14674	26.0
199.14343	26.0
201.16776	26.0
211.14932	26.0
233.14911	26.0
247.16789	26.0
249.18616	26.0
261.18488	26.0
267.20688	26.0
281.22586	26.0
283.24051	105.0
307.24139	79.0
325.25238	79.0
343.26321	316.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021V
PEPMASS=343.265052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0192; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005464711, "(3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021V
SCANS=553
ADDUCT=[M+H]+
EXACTMASS=342.257751909956
FORMULA=N/A
SPLASH=splash10-0006-2931000000-1d3ba762564215880248
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05264	26.0
67.05393	26.0
79.0527	26.0
81.0698	53.0
83.08527	53.0
91.05463	79.0
92.05884	26.0
93.06992	53.0
95.08247	53.0
105.0696	105.0
107.08301	53.0
109.10078	26.0
117.06807	26.0
119.08334	53.0
121.10181	79.0
131.08452	105.0
133.10078	53.0
135.11931	79.0
145.0993	53.0
147.11913	79.0
159.11403	53.0
161.13199	105.0
163.10672	26.0
163.14641	53.0
167.11053	53.0
173.13107	26.0
175.14789	79.0
177.0899	26.0
181.12579	53.0
187.14604	26.0
193.11943	26.0
201.16313	79.0
213.16089	26.0
215.14319	26.0
215.18256	53.0
233.15085	53.0
243.17326	26.0
247.17422	53.0
275.20148	26.0
283.2428	53.0
287.20035	26.0
307.24149	26.0
325.25769	53.0
343.25836	184.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021W
PEPMASS=343.2842
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -36.0001; sirius atomic difference: -3C; buddy atomic difference: -3C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021W
SCANS=554
ADDUCT=[M+H]+
EXACTMASS=342.2769
FORMULA=N/A
SPLASH=splash10-0007-3942000000-37a549e65057764d5ade
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05472	9775.9
57.03393	2143.3
57.07042	2265.1
66.55606	1888.8
67.05453	57427.5
69.07014	22554.1
71.04941	5787.1
71.08561	2382.1
76.96411	1825.2
79.0542	12629.0
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83.0491	2310.3
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85.06477	6796.4
87.05521	3937.8
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107.0855	56197.4
109.10113	101360.9
111.08031	6464.7
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119.08544	34945.8
121.10112	70039.5
123.08027	4403.2
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124.29195	2461.0
125.09601	6152.5
131.08554	10520.2
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137.09572	3941.3
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143.08446	2980.4
145.1011	21115.7
147.11673	71058.3
149.09631	4862.1
149.13243	58551.2
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153.09091	7982.5
157.10077	4316.8
159.11656	19796.8
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161.13234	61456.6
163.1116	8988.3
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165.12732	6556.6
167.10609	10563.2
169.10167	2528.8
171.11705	16317.6
173.11809	4503.7
173.13219	39355.4
175.11218	4216.6
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177.12729	9559.3
177.16394	8424.0
179.10643	8715.9
179.14233	3850.9
181.12221	14747.4
183.11674	2569.7
185.1315	9938.1
187.13268	3949.5
187.14786	30365.2
189.12698	5960.0
189.16394	11263.7
189.49205	2468.6
191.14279	4891.1
193.12242	17304.8
195.13805	13593.4
197.13239	13849.5
199.14798	7626.5
201.16353	31085.3
203.14227	4885.9
203.17964	4352.9
207.13791	18707.4
209.15434	5453.3
211.14789	4397.1
213.16342	6173.7
215.14322	8763.2
215.17931	54089.3
217.15863	6726.4
219.13782	3535.6
221.15376	16807.3
223.1692	4566.8
225.1635	5546.8
229.15825	7134.7
229.1954	5283.4
233.15321	50536.1
235.1687	12590.9
243.17372	7688.9
243.21069	20445.4
247.16936	36049.0
249.18471	4979.6
251.17883	3786.4
259.16727	2586.6
261.18491	27727.4
261.22104	38871.1
265.19348	2821.5
273.18433	2722.1
279.23175	116048.4
281.2262	4379.5
283.24182	31548.4
285.08069	2481.4
287.20071	5933.4
297.2428	8381.3
299.95117	2231.9
307.24136	13266.4
325.25183	27474.8
343.26291	302199.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021X
PEPMASS=343.285309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -35.999; sirius atomic difference: -5C, -2H, 3N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021X
SCANS=555
ADDUCT=[M+H]+
EXACTMASS=342.27800883789104
FORMULA=N/A
SPLASH=splash10-0006-0119000000-090cbf56cb6d10c33f11
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
92.44468	306.4
95.08569	1972.7
97.06487	1057.8
97.1014	1233.8
105.07023	2939.5
107.08586	766.2
109.10142	1231.1
111.11719	734.9
119.08604	363.4
121.10166	4388.9
121.79893	322.1
123.04216	606.9
123.11714	1789.1
131.08601	407.9
133.10187	406.8
135.11719	3062.8
137.13269	989.6
137.45409	332.1
147.11755	559.6
149.13293	1683.5
151.75952	306.3
153.07465	331.6
157.10094	679.3
159.11687	337.2
163.14862	917.7
171.11798	537.5
173.13321	353.3
181.08424	942.4
185.13347	581.8
197.13368	391.3
199.15004	418.7
205.62062	384.2
211.09456	1037.0
211.14886	351.5
219.21149	4474.3
237.22232	1503.8
255.12163	1762.3
277.15887	686.8
281.24866	10583.4
282.27847	790.4
283.24203	780.5
297.26059	871.9
301.25354	1008.3
307.24048	659.5
307.59784	349.0
308.19897	332.8
315.21286	425.4
325.19644	732.1
325.25369	3132.2
326.35965	421.2
341.8876	327.2
342.18643	2051.5
342.22253	11337.6
342.28021	30379.1
342.33719	5741.9
342.37213	649.6
343.04959	1931.8
343.14236	828.8
343.17175	4411.1
343.2056	21775.9
343.28644	6754.0
343.34235	1403.5
344.06284	6994.0
344.14822	2525.1
344.202	9938.4
344.23776	10432.3
344.29483	5727.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021Y
PEPMASS=343.285828
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -35.9985; sirius atomic difference: -3C); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021Y
SCANS=556
ADDUCT=[M+H]+
EXACTMASS=342.278527636719
FORMULA=N/A
SPLASH=splash10-001i-3941000000-c346983e08639b751be7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.68904	2627.8
54.6914	6699.2
55.05508	8185.8
56.05036	2685.6
57.07067	39750.8
59.91857	1878.2
60.08152	20312.4
61.34138	2531.4
62.98244	2602.9
64.69408	2154.1
67.05497	18871.2
67.59454	1762.8
69.07072	10491.3
70.0659	2430.1
71.07362	3767.8
71.08627	32161.2
79.055	8882.9
81.05836	2141.6
81.07056	41066.6
82.06585	19983.0
82.07355	2436.8
83.08623	28198.0
83.39099	2077.0
85.06534	3778.2
85.10189	13930.8
86.09707	87322.9
87.10042	5610.9
89.06023	7139.2
91.05485	4140.2
93.0704	19390.8
95.08052	3750.6
95.08607	44011.8
96.08161	3051.6
96.08949	2410.5
97.06589	2525.6
97.1019	5248.4
98.98455	2307.5
104.10749	9126.8
105.07074	13386.7
107.08605	27923.5
107.96735	3141.9
108.0888	2853.6
109.1016	39648.2
109.64774	2018.5
111.08096	2625.4
111.11763	2487.6
112.09998	6214.1
117.07003	2802.5
119.08606	16567.9
121.10165	38386.2
123.08035	2971.8
123.11739	13254.1
125.00019	37982.4
131.0853	5050.4
133.08604	6344.2
133.10129	19316.2
135.08055	3318.4
135.11713	38376.6
135.53197	6611.5
136.12059	2029.3
145.10129	9191.4
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148.11993	2590.9
149.09634	5174.8
149.13252	31339.8
150.13609	2749.1
153.09102	3313.5
159.1171	8962.9
161.13268	44517.8
163.1122	7332.1
163.13567	3535.2
163.14835	24463.4
167.10683	14039.5
169.10062	2501.5
171.1171	6964.3
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176.15146	2948.9
177.12772	2842.9
177.16383	5261.1
179.10693	14722.3
180.11276	2309.5
181.12234	18263.8
184.07356	639945.8
185.07715	35086.2
185.13231	4481.5
187.14874	13831.2
188.15221	2235.5
189.12695	3921.2
189.1633	12907.1
193.12245	16396.0
195.13876	5069.0
197.13136	3129.7
199.14745	3378.8
201.12755	2759.2
201.16408	53415.9
202.16837	3118.0
203.17896	3199.1
207.13759	13796.4
211.14821	4285.8
213.16376	3311.9
215.14389	10776.5
215.17981	26522.3
216.18309	4153.4
217.15823	3485.8
219.13857	4927.9
221.15387	6671.5
225.16341	2932.3
227.17888	4606.4
229.15913	9323.7
229.1951	3695.3
233.15367	24233.7
235.1698	5943.3
236.23727	18602.1
237.23994	2742.6
241.01132	2959.2
243.17464	8133.3
247.16992	19431.9
256.26364	18961.3
257.26709	3754.3
261.185	27575.3
262.25262	33333.4
263.25659	14337.9
264.26889	297594.3
265.27222	59420.6
275.20041	3717.8
281.22623	4294.3
283.24182	31587.2
284.24606	5919.2
287.20093	6545.4
301.10471	2488.6
301.18173	3126.4
307.24207	20135.9
308.24393	2205.6
325.22031	2707.1
325.25372	22216.5
326.25763	4465.3
343.26334	98279.2
344.26581	15792.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000021Z
PEPMASS=343.299691
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -35.9846; sirius atomic difference: -4C, 2N, -1O; buddy atomic difference: 1C, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000021Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000021Z
SCANS=557
ADDUCT=[M+H]+
EXACTMASS=342.292391109581
FORMULA=N/A
SPLASH=splash10-0007-2934000000-bf5c49ef3623ce37d43c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.01571	1264.7
66.67056	1531.8
67.05497	6607.1
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79.99227	1853.4
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82.07336	1541.7
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92.52549	1486.7
93.06522	2329.7
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99.78152	1633.0
100.90996	1737.8
105.07023	7102.5
105.86841	1779.6
107.08604	13882.1
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119.08581	11007.5
121.10155	18257.9
123.11706	5391.5
133.10115	11338.7
135.11685	23606.5
145.10123	3575.2
147.11703	20407.6
148.12012	2563.4
149.09692	1692.1
149.13255	18386.8
153.09096	3990.4
159.1167	3790.1
161.13266	22154.3
163.11174	2508.7
163.1485	12496.6
167.10728	2700.8
171.11678	4827.3
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175.14854	12936.3
177.12717	2837.9
177.16388	3211.2
179.10689	4304.4
181.12263	2632.4
185.13242	3991.9
187.14827	7973.0
189.16335	5502.7
195.13789	2834.7
197.13377	4075.7
199.1489	2605.8
201.16359	13272.9
207.13875	4640.5
209.15302	1967.3
213.16302	2499.1
215.14314	4148.2
215.17905	14283.5
217.19305	2571.5
221.15369	7170.2
225.16376	2007.8
229.15718	1770.9
229.19432	2566.5
233.15346	14590.3
235.16869	4570.3
242.28879	1780.5
243.17387	3453.9
243.2108	2526.7
247.16833	9589.4
261.18466	6335.6
281.22519	2722.5
283.2438	9169.7
307.24207	3800.9
325.25281	7965.7
343.12057	2775.7
343.26312	93378.6
343.2991	6386.1
344.26559	12417.8
350.29617	1883.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000220
PEPMASS=344.187903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -35.0964); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000220
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000220
SCANS=558
ADDUCT=[M+H]+
EXACTMASS=343.180603227037
FORMULA=N/A
SPLASH=splash10-01oy-2942000000-7c7f8bba06bd40dd1ebc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01845	1335.0
55.05485	9436.3
56.36842	1061.0
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60.04503	1901.7
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81.07018	49926.8
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85.0653	3244.8
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88.03931	6088.7
91.0539	9831.6
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97.0649	1577.8
97.10118	8238.4
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100.26075	1317.9
101.05956	7292.9
102.09163	1745.6
105.0697	21316.3
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106.12658	1279.9
107.04916	2736.8
107.08604	35245.8
108.0882	5391.8
109.06461	2906.6
109.10133	54776.9
110.10471	8496.7
111.08087	1990.2
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113.05888	1644.1
117.06975	1607.1
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120.08817	6602.5
121.06511	2252.5
121.10178	52111.3
122.02716	2623.9
122.1039	8997.5
123.08098	3433.2
123.11727	17882.3
125.06004	8221.9
125.09586	2796.1
127.07635	1718.1
131.08565	7253.9
133.10129	31613.1
134.10461	7155.4
135.08052	6609.6
135.11629	62954.0
136.11971	18011.9
137.09654	3273.4
137.13156	1979.4
139.07556	3054.8
139.11134	1746.4
145.1011	12277.8
146.10396	1936.2
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147.65373	1391.0
148.11949	26984.9
149.09534	7689.0
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150.10008	1706.0
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153.08978	8577.2
157.10123	1993.0
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160.1209	2184.5
161.09575	2764.6
161.13251	92866.9
162.13644	27442.8
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164.15219	12466.8
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177.1629	8075.3
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180.11102	6373.6
181.12169	27353.4
181.15865	1415.1
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185.13342	2701.2
186.13609	2116.9
187.14673	18663.8
188.15135	7920.6
189.12686	1935.0
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194.12532	8981.8
195.12187	2686.3
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195.17358	2962.8
195.54649	1560.1
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199.14848	6504.0
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201.1275	1708.9
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207.13739	20000.0
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211.14735	2333.2
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215.1454	10024.7
215.17903	30772.2
216.1463	5783.4
216.18167	15296.9
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236.17241	6475.6
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287.20071	3485.3
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298.18301	6682.3
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313.10727	5587.6
325.25168	20407.9
326.22141	2763.6
326.25443	21250.4
343.26242	141982.9
344.12045	2484.0
344.18802	38809.3
344.26566	139020.2
344.30215	1858.3
345.19455	1662.4
345.27365	2066.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000221
PEPMASS=344.188892
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -35.0954; sirius atomic difference: -6C, -9H, 1N, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000221
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000221
SCANS=559
ADDUCT=[M+H]+
EXACTMASS=343.181592197
FORMULA=N/A
SPLASH=splash10-0596-4922000000-85f3a0f6762578ed7a30
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.07037	5715.8
58.99546	5062.6
59.31348	1054.6
60.3107	1094.3
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69.07007	9963.6
71.04948	2337.9
71.08576	2692.2
76.02176	9794.4
79.05435	9126.7
81.07002	36434.1
83.04908	6428.8
83.08551	11401.7
84.04443	6683.5
85.01027	1539.2
85.02832	6937.5
85.06457	1275.8
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86.99005	5671.5
88.03924	2379.7
91.05412	6055.0
93.06988	19640.9
95.04928	1161.5
95.08549	37188.5
96.08874	1410.0
97.06482	2496.4
97.10114	4833.3
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99.08044	1663.7
101.30347	1211.4
102.05494	5745.4
105.00054	7172.3
105.03336	11208.1
105.06967	13065.0
107.04913	2392.5
107.08548	26494.3
109.06406	1288.5
109.10117	25471.4
111.02633	1439.9
111.04367	2023.1
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115.07552	1188.9
119.08535	16432.9
120.01112	2046.6
121.1012	34169.0
122.02696	43893.6
123.08038	1745.3
123.11727	9633.3
125.09601	1682.9
130.04996	11398.5
131.08554	6726.8
133.06421	1306.5
133.10115	17152.0
134.10509	1287.5
135.04314	2648.2
135.07985	2437.2
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137.13293	2380.4
139.07553	1910.8
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148.06052	14035.3
149.09598	5803.3
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151.11157	7183.9
153.02477	1445.5
155.08739	1454.2
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163.14856	9564.7
165.09021	1536.3
167.10634	5678.6
169.1008	1403.1
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171.11632	1820.7
173.13251	8907.4
175.11194	1527.0
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176.15089	1550.5
176.61185	1203.4
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179.1067	3223.3
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181.1223	6155.0
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187.14857	11696.3
188.15089	1689.9
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193.1223	2594.9
194.19037	6852.3
195.12025	1797.4
197.13171	1764.3
197.35095	1287.3
198.13129	2506.3
201.16383	18817.4
202.16667	6035.5
203.17842	1535.4
205.15912	16144.8
207.13786	2792.2
209.13454	3100.8
211.14726	1424.7
213.16359	2118.2
214.25465	1316.1
215.14279	2553.6
215.17993	10332.8
216.18315	2146.5
221.15349	2525.3
222.18486	6356.1
223.16893	2421.1
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229.15701	1262.2
229.19783	1452.6
231.13745	1310.3
233.15337	8345.0
234.15649	1512.8
237.13026	2558.7
240.1962	14973.2
244.13669	8822.0
247.1682	5338.0
255.14278	1722.7
261.18451	7232.1
262.18826	2730.3
263.19745	1263.8
273.18518	1263.8
280.17139	1891.0
283.24188	9621.6
284.24432	2570.9
289.17908	2260.2
290.18054	1948.1
298.18073	4316.5
307.18866	1399.6
307.2395	5186.1
308.24274	1967.6
325.25128	5713.6
326.25635	2203.9
327.16003	1911.0
343.2197	1644.4
343.26263	49176.2
344.18893	52837.1
344.26971	15433.1
345.19748	1905.2
359.27817	1245.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000222
PEPMASS=344.189009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -35.0953; sirius atomic difference: -3C, -13H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000222
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000222
SCANS=560
ADDUCT=[M+H]+
EXACTMASS=343.181709289787
FORMULA=N/A
SPLASH=splash10-006x-4942000000-26b2e231471fd655de96
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05476	2655.7
57.07028	1592.9
61.04004	1992.0
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69.07017	7735.6
71.0495	1934.7
71.08585	5094.4
76.02187	1813.1
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79.05439	6873.9
81.07002	17806.7
82.02966	1044.5
82.06548	1005.9
82.07345	1186.4
83.04927	1639.3
83.08559	8037.5
83.46551	1304.4
84.0444	2109.9
85.02826	4844.9
85.06468	2257.9
86.98978	1599.3
88.03922	2324.4
91.05444	1999.6
93.06984	11570.7
95.04947	1649.5
95.08549	16946.1
97.06456	1887.6
97.10123	1897.9
99.08051	1967.7
101.51266	1217.0
102.05477	2699.6
105.0006	2213.1
105.03363	8614.8
105.06986	6244.3
107.04816	1148.6
107.08541	11165.1
109.06496	1123.4
109.10104	13748.2
111.02634	1683.8
111.08018	2146.9
113.05923	1444.2
119.08544	6011.9
121.10119	18241.7
122.02711	17236.5
123.08012	5041.4
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125.09605	2861.9
130.04979	6181.0
131.08542	6057.1
133.10136	9008.4
135.08023	2244.2
135.11673	10733.0
138.23717	1156.0
141.09058	1573.4
143.08588	1895.7
145.10106	5898.7
147.08037	1565.1
147.11679	11820.0
148.06026	6970.1
149.09602	5210.4
149.13237	7170.4
151.11151	1647.7
154.08623	2125.8
159.11729	5109.0
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161.13289	9320.8
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163.11182	2108.1
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181.12222	2394.2
185.13344	2243.3
187.14824	5534.4
189.12799	1348.2
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193.12392	1301.4
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289.17932	20775.3
290.18207	8294.9
307.18976	10553.5
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325.25204	2737.0
343.26294	26496.7
344.18839	25330.2
344.26627	6414.0
345.13095	2283.6
345.20212	1808.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000223
PEPMASS=344.243927
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -35.0404; sirius atomic difference: -5C, -5H, 1N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000223
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000223
SCANS=561
ADDUCT=[M+H]+
EXACTMASS=343.236627001953
FORMULA=N/A
SPLASH=splash10-05ne-5920000000-00f4e5516f0cf786709c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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51.31831	964.4
51.62461	959.7
53.03904	997.7
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71.08586	26052.0
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73.02878	5090.8
73.06505	2496.6
74.06033	1535.8
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81.07008	94389.5
82.03712	1649.8
82.0652	1303.6
82.07343	7011.3
83.04932	21844.7
83.08365	1097.3
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85.02854	2782.9
85.06492	16873.0
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86.09657	4334.8
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92.05766	2596.0
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93.07302	1803.6
94.0733	4812.9
95.04922	30404.0
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96.08895	2765.4
96.3343	1107.4
97.06488	70340.2
97.10123	29170.3
98.0682	5232.3
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100.07582	2494.7
100.08382	1918.7
100.11211	3581.0
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101.05981	2777.0
103.11372	1188.5
104.30297	1182.1
104.43526	1244.9
105.03357	3076.5
105.06993	33478.4
106.07323	2155.6
107.04915	7360.9
107.08554	56052.2
108.0889	4788.6
108.7144	1400.0
109.06483	35604.1
109.06853	1714.9
109.09743	2991.5
109.10123	71032.6
109.20204	1237.2
110.06824	2092.9
110.10458	5880.2
111.04411	5613.7
111.08044	18310.0
111.11691	2258.2
112.07544	1297.1
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113.05968	11440.7
113.09618	5303.4
114.12788	3675.8
115.0754	26280.6
117.06988	16131.0
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119.41775	1312.0
120.0806	1789.2
120.08891	3177.8
121.0648	12904.8
121.10119	53083.3
122.1046	5279.2
123.04414	1538.8
123.08043	21178.8
123.11683	18444.3
124.12035	2580.3
125.05978	4347.6
125.09613	31440.5
125.10054	2155.4
126.09965	3437.3
126.12796	2960.3
127.07545	5598.1
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128.1434	1739.5
129.06992	8525.6
129.09122	1413.8
130.12267	24380.6
131.08556	26172.8
132.08878	2014.6
133.06465	5237.1
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133.10123	38212.6
134.09647	2741.0
134.10458	2371.4
135.08037	20353.0
135.11682	40534.0
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136.11214	6904.0
136.12038	3366.3
137.06009	2735.5
137.09616	24222.4
137.13255	6922.0
138.09964	1252.2
139.07547	6481.2
139.11179	19733.4
141.06992	2013.7
141.09113	5216.0
142.12279	2547.6
143.0706	1628.6
143.08553	6962.0
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144.13841	13873.6
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147.11691	26517.7
148.12044	4700.5
149.0596	1965.8
149.09618	19600.0
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159.11691	24465.1
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173.11743	19307.6
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187.13287	7915.9
187.14781	6212.0
189.09091	1520.7
189.11185	6681.0
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190.12274	3698.8
190.16711	1617.3
191.10674	3882.1
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191.1796	1567.5
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193.15877	2030.5
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196.14136	1670.7
199.14821	3750.0
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203.17999	2941.4
204.13087	1408.1
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205.15924	1545.3
207.13824	5062.5
208.13377	2237.4
209.11736	1615.2
209.15359	2003.5
210.14873	3145.4
211.07562	3934.9
211.13274	8566.3
211.14857	2532.0
212.16498	3159.1
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215.14311	3876.3
215.17953	4722.5
216.14928	1417.1
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217.15921	5751.9
217.19507	2589.5
219.13821	3556.8
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221.15402	5266.7
223.1328	10054.8
225.1494	1607.5
226.1447	1769.4
227.17967	4218.1
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230.09261	1853.7
230.17551	2302.6
231.07684	2822.4
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231.21201	1662.7
233.15385	5512.2
235.16971	4631.4
237.14832	2119.9
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241.19533	2311.4
245.1539	1814.4
245.19031	4114.5
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247.20564	3801.9
249.1496	1879.0
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261.18481	4144.1
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265.21689	1526.6
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274.18872	4425.0
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290.21198	4069.8
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344.25906	7524.6
344.28018	5053.5
345.1662	2533.6
345.28818	2377.2
354.30176	1319.9
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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344.22189	204.0
344.27585	692.0
345.28485	124.0
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347.06372	196.0
347.29706	204.0
348.04202	184.0
361.10428	160.0
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375.09592	204.0
396.2041	152.0
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427.12787	160.0
431.13849	244.0
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435.12222	136.0
435.19272	180.0
438.93271	212.0
443.42511	120.0
448.17175	164.0
473.28683	152.0
481.12009	176.0
521.20538	144.0
536.27911	128.0
601.39093	172.0
1171.70496	148.0
1391.97485	204.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000227
PEPMASS=344.278016
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COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000227
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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331.13385	11.0
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343.03302	20.0
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344.02292	15.0
344.13367	17.0
344.17047	57.0
344.27533	1875.0
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346.21759	26.0
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356.79718	17.0
364.18802	28.0
368.25729	15.0
379.14349	26.0
428.26791	28.0
472.19461	18.0
517.36536	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000228
PEPMASS=345.241828
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -34.0425; sirius atomic difference: -1C, -6H, -1O; buddy atomic difference: -1C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000228
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000228
SCANS=566
ADDUCT=[M+H]+
EXACTMASS=344.23452759
FORMULA=N/A
SPLASH=splash10-004j-0669000000-606d3d4ba17de58280f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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474.18881	19.0
527.68054	21.0
574.40729	22.0
1274.03174	33.0
1977.50586	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000229
PEPMASS=357.277199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -22.0071; sirius atomic difference: 1C, -2H, -2O; buddy atomic difference: 1C, -2H, -2O); potential ISF; spectral match to CCMSLIB00005464752, "(R)-4-((5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000229
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000229
SCANS=567
ADDUCT=[M+H]+
EXACTMASS=356.26989907
FORMULA=N/A
SPLASH=splash10-0fes-0941000000-81e0f0844d19a4deae4a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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298.25372	101.0
301.21198	163.0
302.20856	127.0
307.1647	87.0
307.24066	1949.0
308.20975	165.0
308.24594	506.0
309.24734	132.0
314.32874	148.0
315.2254	137.0
320.17316	68.0
325.18637	86.0
325.25159	1794.0
326.20795	78.0
326.24628	490.0
327.24121	73.0
339.27405	140.0
340.2507	65.0
340.40204	66.0
357.20337	86.0
357.27667	2816.0
358.28543	694.0
358.36353	913.0
359.21152	67.0
359.27936	86.0
359.37134	85.0
1962.55444	71.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022A
PEPMASS=360.311039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.9733; sirius atomic difference: -3C, 3H, 1N; buddy atomic difference: -3C, 3H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022A
SCANS=568
ADDUCT=[M+H]+
EXACTMASS=359.30373871117604
FORMULA=N/A
SPLASH=splash10-0awa-5920000000-5f3c7a3373664eb534da
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.02271	971.1
51.80876	885.5
52.01228	939.5
53.03918	1243.3
53.634	897.6
54.76579	978.5
55.05482	8360.2
55.08849	986.4
56.70262	899.0
57.03416	3314.6
57.07048	2691.8
57.48962	969.8
62.06052	1130.0
62.9241	998.0
63.4968	1129.3
64.6076	1019.4
67.05469	22144.9
67.05621	1811.3
68.05813	1397.6
69.03401	2133.1
69.07027	12445.2
70.06569	1359.4
71.04967	5144.9
71.08595	6827.0
73.06534	1700.6
79.0545	9120.0
81.03382	1302.2
81.07014	34685.5
82.07358	1782.4
83.04951	3162.3
83.08574	9761.2
85.02858	6850.7
85.0651	4104.7
86.03204	1771.5
87.04446	951.6
91.05454	3975.7
91.89249	2504.9
93.07001	15233.0
95.04933	3263.2
95.08565	27574.2
95.82473	949.0
96.08899	1519.7
97.06499	8655.5
97.10137	10293.8
97.10394	1179.1
99.01125	1090.1
99.04423	6057.5
99.08067	6221.1
101.05994	1493.7
105.0336	7161.3
105.07008	7027.6
107.08559	15352.5
108.0892	1343.0
109.06507	3491.4
109.10132	27241.0
109.1048	1947.3
111.04427	1813.2
111.08047	5926.1
111.11716	2434.4
111.3297	1211.5
111.93617	1021.3
113.05998	3004.9
113.09612	1815.1
115.07577	1304.0
117.0703	2277.7
119.08558	9211.0
121.06499	1906.6
121.10135	21673.6
121.10538	1864.2
122.10481	1721.1
122.78355	1023.8
123.04442	3497.7
123.0808	4671.3
123.11685	11327.5
125.09628	12576.4
126.09196	1178.0
127.07585	1618.8
131.08562	5939.2
133.10138	11365.4
135.08078	5130.3
135.11691	14835.0
137.09631	4968.3
137.13295	4150.0
139.11192	8086.2
139.74593	1181.8
141.09123	1617.8
143.08611	2160.2
145.09671	1078.4
145.10114	5926.8
146.87239	1078.0
147.11694	9006.0
149.09657	4793.3
149.13268	10819.6
151.07582	2235.9
151.11179	5669.7
153.09152	2781.1
153.12778	3823.0
154.08644	1627.2
155.10661	9206.4
157.10143	2651.8
157.12305	1777.4
159.10246	2029.3
159.117	6253.9
161.13264	9116.6
163.07538	15977.5
163.11215	4423.6
163.14853	3854.8
164.03795	1364.3
164.07945	1984.7
165.09151	2050.7
165.12788	4294.4
166.08723	1149.0
167.10699	1262.1
169.12259	1616.1
171.1019	1397.9
171.11723	3281.1
173.11732	10121.3
173.133	4274.6
175.11198	1613.5
175.14877	3321.3
175.9823	1474.0
177.12778	4516.1
179.07079	2189.7
179.10704	1317.6
179.14368	2745.5
181.12253	2677.8
185.11736	1774.2
185.13297	1212.4
187.11226	1551.3
187.13286	5908.2
189.11235	2095.2
189.16429	1467.5
193.12315	1928.7
194.34807	1241.5
195.13824	5696.5
196.09721	2753.7
198.59938	1153.5
199.1335	1428.6
199.14851	1748.0
201.16437	1925.9
203.12814	4036.4
205.15854	2010.6
207.13812	1359.7
208.09702	2415.5
211.11301	1403.4
211.14877	1644.0
215.18034	2884.3
223.41724	1184.2
227.16409	1402.0
231.1738	1280.7
237.9955	1087.3
241.19534	1810.8
247.17014	2871.7
249.22194	3131.6
255.17371	1375.5
255.6886	1171.9
257.15482	1129.0
259.20645	3808.4
261.18521	1593.8
261.22208	2527.7
265.18106	1422.5
273.9191	1124.4
275.20056	6392.2
276.20547	1329.8
277.21658	14160.6
279.23203	14288.8
280.23651	2932.8
283.24298	1891.3
289.14456	1296.5
289.21802	1854.6
291.23184	1372.0
293.21194	3960.6
295.2276	12897.0
297.24338	2109.9
307.22794	1870.5
307.24408	1434.4
309.24387	2864.0
319.91641	1087.1
325.25479	1982.0
325.27322	1328.6
327.254	2699.8
337.61795	1580.8
343.26355	9127.3
344.26706	1512.7
352.26221	1186.2
359.21881	2649.8
359.30029	1810.0
360.25293	1392.7
361.20026	1599.6
361.23581	3125.3
362.23453	1414.1
362.26691	1410.4
362.30649	3300.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022B
PEPMASS=361.268843
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0155; sirius atomic difference: -5C, -2H, 2N, 1O; buddy atomic difference: -5C, -2H, 2N, 1O); potential ISF; spectral match to CCMSLIB00005464704, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022B
SCANS=569
ADDUCT=[M+H]+
EXACTMASS=360.26154304
FORMULA=N/A
SPLASH=splash10-01pp-0942000000-2fe75bcd0ed0a6196885
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05348	85.0
79.0518	77.0
81.06783	368.0
82.06947	86.0
91.05242	313.0
93.0675	864.0
94.06978	129.0
95.08327	940.0
99.07851	97.0
105.06846	864.0
107.08311	1396.0
108.08678	98.0
109.09835	1224.0
119.08298	1086.0
121.09828	1973.0
122.10239	238.0
123.11519	341.0
131.0826	334.0
133.09869	1861.0
134.10313	89.0
135.07591	218.0
135.11365	2217.0
136.11777	297.0
137.12518	95.0
139.0717	123.0
145.09813	583.0
147.11383	2396.0
148.11615	224.0
149.0932	127.0
149.13	1565.0
150.13237	123.0
153.08879	379.0
157.09695	160.0
159.11395	544.0
160.11719	176.0
161.09274	140.0
161.12953	1783.0
162.13208	261.0
163.10931	290.0
163.14577	1475.0
164.14453	139.0
167.10097	188.0
169.10408	76.0
171.11377	582.0
173.12888	1428.0
174.13052	126.0
175.10797	186.0
175.145	1623.0
176.1519	132.0
177.12401	249.0
177.16066	464.0
179.10027	368.0
181.11726	647.0
182.12433	105.0
183.11304	117.0
185.13005	297.0
186.13521	119.0
187.14389	799.0
188.14636	200.0
189.12177	170.0
189.16153	740.0
191.10201	90.0
191.13857	109.0
191.17398	94.0
193.11839	235.0
195.11145	83.0
195.13387	290.0
197.12762	287.0
198.13072	95.0
199.14507	364.0
201.12115	112.0
201.16002	1210.0
202.16193	114.0
203.13641	131.0
203.17831	283.0
207.13365	458.0
209.12817	95.0
209.14981	172.0
211.1463	251.0
213.15948	346.0
215.14037	412.0
215.17557	1314.0
216.18079	183.0
217.15491	137.0
219.13206	187.0
221.14897	306.0
225.16074	350.0
227.17487	263.0
229.1544	283.0
229.192	272.0
231.17198	192.0
233.14894	1312.0
234.15244	173.0
235.16576	583.0
241.19086	91.0
243.16824	363.0
243.20271	127.0
247.16643	825.0
248.16553	132.0
249.1804	631.0
251.17548	81.0
253.18974	148.0
255.20346	146.0
261.18127	918.0
265.18845	197.0
267.20773	140.0
273.17734	83.0
275.19843	198.0
281.22131	538.0
282.22574	114.0
283.23727	1478.0
284.24026	222.0
287.19513	624.0
289.21439	77.0
297.2533	195.0
301.2106	157.0
307.23642	1253.0
308.2395	269.0
315.26263	198.0
325.2482	1122.0
326.25113	220.0
343.25797	5724.0
344.26242	1018.0
345.2652	200.0
359.21866	122.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022C
PEPMASS=361.274295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.01; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF; spectral match to CCMSLIB00005464704, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022C
SCANS=570
ADDUCT=[M+H]+
EXACTMASS=360.26699542
FORMULA=N/A
SPLASH=splash10-000y-0942000000-134386ac13d62eec82e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05627	153.0
79.05501	507.0
81.07102	690.0
82.07468	93.0
83.08729	161.0
85.06618	76.0
91.05449	386.0
93.0706	1490.0
94.07421	188.0
95.08651	2088.0
96.09142	177.0
97.06599	179.0
99.07981	94.0
105.04563	78.0
105.06953	1653.0
106.07426	176.0
107.08575	3341.0
108.08964	261.0
109.06432	99.0
109.10123	3064.0
110.10541	208.0
117.0722	197.0
119.05229	82.0
119.08546	2526.0
120.08903	154.0
121.10104	5686.0
122.10542	284.0
123.0815	285.0
123.11546	736.0
124.08132	83.0
125.09576	83.0
127.07443	81.0
129.07272	99.0
131.08577	787.0
133.063	77.0
133.10094	3666.0
134.1037	403.0
135.07921	505.0
135.11678	4995.0
136.0838	91.0
136.12099	547.0
137.09552	141.0
137.13177	171.0
139.07635	186.0
139.11523	117.0
141.09204	165.0
143.08539	354.0
145.10106	1894.0
146.10378	233.0
147.11671	5446.0
148.11813	550.0
149.09645	501.0
149.13197	4301.0
150.13596	521.0
151.10947	328.0
153.09059	436.0
155.08873	112.0
157.10002	418.0
158.10658	199.0
159.11635	1659.0
160.12146	341.0
161.09665	261.0
161.13228	4741.0
162.10588	88.0
162.1346	274.0
163.11099	1000.0
163.14819	3058.0
164.15048	343.0
165.09091	247.0
167.10707	617.0
168.1064	104.0
169.10031	197.0
171.11684	1346.0
172.11963	145.0
173.13141	2713.0
174.13527	420.0
175.11081	399.0
175.14819	3686.0
176.15097	456.0
177.12766	445.0
177.16249	873.0
178.16469	76.0
179.10678	1170.0
180.11275	201.0
181.12256	1504.0
182.12549	102.0
183.11697	380.0
185.13234	945.0
186.13797	104.0
187.11246	127.0
187.14824	2286.0
188.15208	460.0
189.12544	262.0
189.16273	2118.0
190.16818	406.0
191.10759	95.0
191.14554	242.0
192.10863	85.0
193.12167	1156.0
194.12476	177.0
195.13928	803.0
196.14284	90.0
197.13243	870.0
198.13583	129.0
199.10724	82.0
199.14795	976.0
200.15138	188.0
201.12692	413.0
201.16327	3208.0
202.1295	85.0
202.16589	491.0
203.14565	329.0
203.17827	382.0
204.14449	83.0
205.12285	135.0
205.15726	188.0
205.19826	82.0
207.13882	870.0
208.14136	84.0
209.15236	391.0
210.15906	83.0
211.14468	455.0
213.12337	95.0
213.16257	606.0
214.16321	79.0
215.14407	924.0
215.17877	2802.0
216.14864	124.0
216.1833	405.0
217.15958	432.0
217.19429	250.0
219.13911	277.0
221.15273	1048.0
222.15833	187.0
225.1629	517.0
226.16841	128.0
227.17923	873.0
228.18471	81.0
229.15778	682.0
229.19376	543.0
230.19569	109.0
231.17348	331.0
233.15382	3384.0
234.15767	437.0
235.16884	1155.0
236.17365	195.0
237.16689	92.0
239.17543	117.0
241.15723	116.0
241.19508	264.0
243.17372	688.0
243.21437	189.0
244.18005	79.0
247.16946	2204.0
248.17233	372.0
249.18387	1181.0
250.18501	227.0
251.17686	380.0
252.17946	107.0
253.18965	80.0
255.20923	158.0
256.21841	115.0
257.18762	136.0
257.22531	107.0
259.17108	124.0
261.18387	1809.0
262.18863	315.0
263.20093	176.0
265.1944	352.0
266.19885	84.0
267.21161	457.0
268.21432	109.0
269.1886	263.0
273.18311	280.0
274.19006	91.0
275.20364	333.0
276.20667	163.0
279.20923	130.0
281.2262	1016.0
282.23285	176.0
283.24155	2848.0
284.246	755.0
285.22452	76.0
285.24561	138.0
287.20013	927.0
288.20892	114.0
297.21982	91.0
297.25757	621.0
301.21515	536.0
302.22305	149.0
307.24179	2041.0
308.24564	564.0
315.26758	371.0
325.25146	2675.0
326.25714	426.0
343.26321	11539.0
344.26688	2119.0
345.27368	426.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022D
PEPMASS=361.271897
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0124; sirius atomic difference: -2H, -1O); potential ISF; spectral match to CCMSLIB00005464704, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022D
SCANS=571
ADDUCT=[M+H]+
EXACTMASS=360.26459713
FORMULA=N/A
SPLASH=splash10-006y-0952000000-f6ca5d0ff358efcf8e93
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08691	1208.0
96.08859	201.0
97.0624	110.0
99.08021	103.0
100.11431	71.0
103.05597	93.0
105.03679	73.0
105.0695	1936.0
106.07138	100.0
107.0857	2400.0
108.09055	383.0
109.10099	2463.0
110.08245	67.0
110.10932	365.0
111.07635	145.0
116.70924	72.0
117.07195	225.0
119.08549	2273.0
120.09144	349.0
121.1023	4554.0
122.10485	428.0
123.08022	294.0
123.11812	754.0
125.09529	96.0
127.07645	88.0
129.0699	200.0
131.08432	342.0
131.44	73.0
132.08986	131.0
133.10115	2986.0
134.10422	460.0
135.08067	477.0
135.11653	3495.0
136.08507	94.0
136.1181	386.0
137.12843	156.0
138.10619	69.0
138.14374	76.0
139.07526	182.0
141.09619	137.0
142.07843	122.0
142.9393	73.0
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297.19208	66.0
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344.26617	2370.0
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359.2301	107.0
361.19379	93.0
361.23318	160.0
363.20633	79.0
1850.77063	75.0
1936.47485	79.0
1987.53235	65.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022E
PEPMASS=361.271757
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0125; sirius atomic difference: -2H, -1O); potential ISF; spectral match to CCMSLIB00005464704, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022E
SCANS=572
ADDUCT=[M+H]+
EXACTMASS=360.26445667
FORMULA=N/A
SPLASH=splash10-0h2e-0941000000-710c8ec2d518f86adf7f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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130.0036	75.0
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163.07225	88.0
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188.14832	254.0
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196.11124	92.0
196.14153	137.0
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255.16905	106.0
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265.18723	224.0
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273.18292	150.0
275.14835	118.0
275.20178	887.0
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279.20251	128.0
281.22226	556.0
282.23544	129.0
283.242	2295.0
284.2092	104.0
284.24197	409.0
287.15292	113.0
287.19754	226.0
288.20782	115.0
292.22931	69.0
297.22363	128.0
297.25674	218.0
298.25525	106.0
299.22919	69.0
301.18137	102.0
301.21054	280.0
307.15778	143.0
307.2403	1885.0
308.24304	330.0
309.26022	86.0
309.6698	79.0
325.16916	88.0
325.24741	1373.0
326.25204	338.0
327.25623	73.0
343.14139	65.0
343.25845	6522.0
344.26019	1098.0
345.26904	193.0
361.27554	75.0
1603.99927	69.0
1973.43799	68.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022F
PEPMASS=361.272837
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0115; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022F
SCANS=573
ADDUCT=[M+H]+
EXACTMASS=360.265536978115
FORMULA=N/A
SPLASH=splash10-0ik9-1968000000-30bf940af5809543c880
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.44403	3150.8
90.95588	3437.9
91.30383	3153.1
92.54868	5085.0
92.55352	4019.6
93.07032	4191.5
95.08616	8413.8
100.7274	2909.5
105.06999	8391.2
107.08565	6119.9
109.10136	6022.4
119.08595	7454.3
121.10132	5288.9
123.08017	5016.8
123.1169	4169.6
131.08478	6882.2
133.10075	7471.1
135.11644	4888.0
136.52669	3685.1
137.09564	7042.2
140.98967	3269.9
143.08536	10238.6
145.10094	10713.9
147.11682	6530.3
148.52675	3120.8
157.10095	12355.4
159.11676	12669.0
161.1326	4331.2
164.53905	3735.1
171.11682	8429.1
173.13252	5785.4
185.13283	4747.5
187.14711	6688.9
197.13326	7422.3
199.14699	5427.5
201.16321	3727.6
213.16328	7112.6
215.17924	6721.0
231.17426	3843.9
245.95668	3400.8
248.52118	3941.2
253.19467	60370.8
256.5899	3909.5
271.2049	25390.7
283.24072	18330.4
307.24274	7771.9
325.2514	21415.5
325.91968	3490.0
343.26224	14202.4
361.27325	105300.3
361.30789	2074.5
362.27673	6652.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022G
PEPMASS=361.273864
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0104; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF; spectral match to CCMSLIB00005464704, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022G
SCANS=574
ADDUCT=[M+H]+
EXACTMASS=360.26656388000004
FORMULA=N/A
SPLASH=splash10-0006-0539000000-c94d24387201f94ba072
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05505	66.0
80.05595	22.0
81.07172	149.0
83.08557	97.0
85.0654	49.0
87.04326	20.0
88.72607	39.0
91.05508	49.0
93.0703	145.0
94.07375	21.0
95.08664	400.0
95.80252	39.0
97.10185	31.0
103.87031	18.0
104.98856	25.0
105.0704	140.0
106.07397	44.0
107.0853	245.0
108.08199	24.0
108.41409	39.0
108.49841	21.0
109.0614	25.0
109.10159	428.0
109.35769	12.0
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110.08854	16.0
111.07819	69.0
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112.0858	41.0
113.05353	19.0
114.06459	23.0
115.0536	79.0
117.05414	19.0
117.07021	61.0
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119.08637	527.0
120.08523	26.0
121.1012	1299.0
121.21877	13.0
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122.10044	85.0
122.69873	17.0
123.08455	46.0
123.11832	215.0
123.46967	12.0
123.79613	37.0
124.10927	22.0
125.09853	58.0
127.06034	30.0
127.07554	32.0
128.06425	120.0
129.03984	26.0
129.06973	43.0
129.08652	36.0
129.3857	37.0
131.08597	152.0
132.09206	37.0
133.10178	790.0
134.1049	41.0
135.08292	93.0
135.11649	902.0
136.11852	63.0
137.08575	12.0
137.09621	21.0
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138.13412	22.0
141.07114	20.0
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142.07381	47.0
143.08527	57.0
144.08876	19.0
145.10144	315.0
146.09662	33.0
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147.03903	17.0
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147.76042	28.0
148.1227	71.0
148.19659	28.0
148.94981	19.0
149.06731	50.0
149.0941	69.0
149.13329	732.0
149.18465	12.0
149.63567	12.0
150.13322	77.0
151.11031	61.0
151.1456	18.0
152.99625	23.0
153.08969	191.0
155.08511	34.0
155.11009	49.0
157.1068	37.0
159.11494	355.0
159.26654	30.0
159.94972	22.0
160.11925	89.0
160.75374	32.0
161.07161	25.0
161.0952	49.0
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162.00751	19.0
162.13454	146.0
163.11391	229.0
163.14803	872.0
163.21564	12.0
163.9474	17.0
164.15074	72.0
165.08469	22.0
165.12816	25.0
167.10741	212.0
168.15002	31.0
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169.60504	29.0
170.10222	30.0
171.11717	374.0
172.10953	27.0
172.51512	19.0
172.67743	37.0
173.09439	44.0
173.13254	599.0
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174.13467	110.0
175.11082	66.0
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176.12611	39.0
176.15213	57.0
177.1013	22.0
177.12999	94.0
177.16302	310.0
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179.10538	390.0
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840.96875	16.0
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1565.49329	33.0
1619.974	34.0
1681.99524	36.0
1843.53528	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022H
PEPMASS=361.272756
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0115; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022H
SCANS=575
ADDUCT=[M+H]+
EXACTMASS=360.265455944689
FORMULA=N/A
SPLASH=splash10-03di-2859000000-1a49684a1a7954136b1e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.00507	2582.9
61.17544	2892.5
71.10038	2648.2
81.07011	3142.7
92.38408	3364.3
92.54951	15640.2
93.07031	4821.0
95.08568	9768.8
105.06976	9074.0
107.08564	7954.5
108.13752	3199.9
109.10073	5993.5
110.32722	3397.1
119.08565	4560.1
121.10122	5130.2
123.08018	8677.5
133.10086	5196.6
134.17181	3356.6
135.11655	7107.3
137.09558	5771.5
141.40791	2852.1
143.08545	6927.1
145.10103	9914.5
147.11658	6376.4
147.12843	3460.1
157.10075	11023.3
159.11665	14694.6
171.11635	8882.2
173.13161	5560.8
187.14748	4550.3
199.14836	5501.5
211.14798	3623.2
213.1628	6597.4
215.18039	4038.8
253.19424	49623.5
254.19801	4747.6
271.20349	16654.1
283.24146	12127.7
307.24152	8336.7
325.25204	17272.7
343.2612	7962.4
361.27264	107155.1
361.30838	2341.5
362.27756	6169.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022I
PEPMASS=361.2724
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0119; sirius atomic difference: -5C, -2H, 2N, 1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022I
SCANS=576
ADDUCT=[M+H]+
EXACTMASS=360.26510008
FORMULA=N/A
SPLASH=splash10-0006-0549000000-5cf36438430d0e20781d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06744	27.0
107.08611	33.0
116.9216	17.0
117.03782	35.0
119.08458	57.0
121.09908	24.0
123.0758	26.0
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130.07179	23.0
133.09973	67.0
135.11429	25.0
147.07439	11.0
147.11703	27.0
161.13155	48.0
162.96939	17.0
163.14984	75.0
167.02441	20.0
173.13557	58.0
174.11528	29.0
176.09547	30.0
177.16876	30.0
181.13034	28.0
183.11548	41.0
185.07152	12.0
186.07144	23.0
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241.23344	35.0
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275.1582	18.0
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344.26447	120.0
360.21844	42.0
361.13712	15.0
361.24472	69.0
362.16574	25.0
362.23926	40.0
362.2757	37.0
362.59	13.0
362.90128	18.0
363.18283	20.0
363.21399	20.0
379.15256	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022J
PEPMASS=361.272797
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0115; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022J
SCANS=577
ADDUCT=[M+H]+
EXACTMASS=360.265496630859
FORMULA=N/A
SPLASH=splash10-03di-2769000000-b823c5c0e33373e3e41c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.24243	2776.4
92.55128	20316.2
95.08586	5670.2
105.06991	6667.6
109.10171	5225.2
130.19797	3728.6
131.08549	3768.8
133.10106	5621.1
135.11632	4217.9
137.09628	4400.0
143.08537	4033.0
145.10052	7410.7
147.11523	4001.7
157.10091	7511.6
159.11635	7028.6
162.41698	3997.1
173.96321	3605.2
175.1487	3818.6
187.14951	4120.0
213.16316	5385.4
215.17896	4794.9
253.19418	35124.0
254.76288	3618.6
271.20554	12665.0
283.24197	7391.7
289.62268	3715.7
307.24228	5949.5
325.25208	9194.6
343.26361	6146.9
361.27307	66511.8
362.27591	7236.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022K
PEPMASS=361.272595
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0117; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF; spectral match to CCMSLIB00005464704, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022K
SCANS=578
ADDUCT=[M+H]+
EXACTMASS=360.26529544
FORMULA=N/A
SPLASH=splash10-007o-0942000000-65d744221b7058e47191
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.06895	80.0
79.0526	154.0
81.06873	414.0
83.08228	80.0
91.05167	120.0
93.06754	784.0
95.08434	855.0
105.06754	1040.0
107.0848	969.0
108.08572	149.0
109.09945	765.0
110.10244	142.0
111.07841	93.0
117.0647	183.0
119.08377	1260.0
120.0873	128.0
121.06503	77.0
121.09931	1218.0
123.07921	198.0
123.11345	151.0
131.08409	350.0
132.08672	111.0
133.09933	1236.0
134.10289	137.0
135.08209	128.0
135.11426	1750.0
141.08917	150.0
143.08226	195.0
144.0883	109.0
145.09949	785.0
146.10338	254.0
147.07849	85.0
147.11423	1621.0
148.11731	132.0
149.09326	204.0
149.13092	1077.0
150.13475	139.0
153.08968	109.0
155.08205	201.0
157.10008	386.0
159.11464	907.0
160.12283	126.0
161.09778	76.0
161.13029	1540.0
162.13173	258.0
163.11165	268.0
163.1459	648.0
167.10452	155.0
169.09853	195.0
170.10585	75.0
171.11603	812.0
172.11884	99.0
173.09642	141.0
173.13147	1307.0
174.13432	224.0
175.11299	85.0
175.1467	1019.0
176.15063	133.0
177.12492	109.0
177.15829	143.0
178.1291	79.0
179.10484	243.0
181.12099	568.0
183.11581	141.0
185.12944	731.0
186.13304	171.0
187.11133	132.0
187.14702	871.0
188.1506	96.0
189.16261	381.0
190.16585	96.0
191.14171	120.0
193.12177	389.0
195.13618	300.0
197.13109	493.0
199.14743	1119.0
200.14951	103.0
201.16203	887.0
202.16714	162.0
203.17671	170.0
207.13675	266.0
208.13661	94.0
209.12994	95.0
209.15121	126.0
211.14519	150.0
212.14978	77.0
213.12973	124.0
213.16171	760.0
215.14133	350.0
215.17934	526.0
216.17966	159.0
217.15701	170.0
221.15015	221.0
223.15074	131.0
225.16316	136.0
226.16737	88.0
227.14168	138.0
227.17696	345.0
229.15834	237.0
229.19344	140.0
231.13799	296.0
231.17325	276.0
233.15218	1236.0
234.15565	99.0
235.16705	273.0
237.16292	152.0
241.15761	147.0
241.19823	138.0
243.17297	138.0
245.14758	95.0
247.16905	615.0
248.17395	126.0
249.16432	165.0
249.1841	174.0
250.18877	85.0
251.17882	205.0
252.18277	78.0
253.15709	101.0
253.19351	329.0
254.1962	88.0
255.20946	183.0
261.18057	207.0
262.18549	102.0
265.1918	93.0
267.17661	116.0
267.21078	108.0
271.20523	506.0
272.20609	122.0
275.19717	77.0
277.19455	93.0
279.20877	185.0
280.21289	114.0
281.18826	94.0
281.22589	536.0
282.22571	145.0
283.23996	585.0
284.24304	121.0
287.19757	199.0
289.21869	123.0
295.23795	253.0
296.24335	77.0
297.22095	180.0
297.25235	95.0
299.23395	189.0
301.21484	77.0
305.22479	232.0
306.22217	101.0
307.23813	483.0
313.25757	119.0
323.2352	1114.0
324.24039	193.0
325.25058	616.0
326.25482	109.0
341.24606	1521.0
342.25165	295.0
343.2616	2075.0
344.26675	450.0
345.2706	100.0
359.25018	90.0
363.15906	76.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022L
PEPMASS=361.27301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0113; sirius atomic difference: -3C, -6H, 4N, -2O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022L
SCANS=579
ADDUCT=[M+H]+
EXACTMASS=360.26571041
FORMULA=N/A
SPLASH=splash10-0006-0349000000-419495f1ee55be4534fd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06909	30.0
93.06957	46.0
99.98373	16.0
105.06912	16.0
109.10066	29.0
121.06231	24.0
121.09653	37.0
145.10265	36.0
147.11255	20.0
158.10182	20.0
158.93137	22.0
163.07216	20.0
175.1418	37.0
176.97119	19.0
184.42473	21.0
185.12505	18.0
187.00104	21.0
187.14323	24.0
201.14481	22.0
215.17851	29.0
216.18668	28.0
216.93803	29.0
217.12987	11.0
221.14177	29.0
225.09431	32.0
225.16173	30.0
233.15503	21.0
247.07359	24.0
248.17145	17.0
257.27594	19.0
261.17902	20.0
261.61725	37.0
262.17755	38.0
271.21109	16.0
283.24417	50.0
284.25043	26.0
288.19342	12.0
301.00131	20.0
302.94342	15.0
302.97025	20.0
306.44806	19.0
307.24191	33.0
311.99078	33.0
316.19104	19.0
319.51468	24.0
323.20175	24.0
324.20868	19.0
325.2511	108.0
327.02106	24.0
327.30981	18.0
330.69333	27.0
331.5087	27.0
340.98264	41.0
342.00839	32.0
343.25784	267.0
344.26782	46.0
359.23727	15.0
361.13611	16.0
361.25952	60.0
362.13092	22.0
362.17651	13.0
363.19168	16.0
420.96014	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022M
PEPMASS=361.273244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0111; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022M
SCANS=580
ADDUCT=[M+H]+
EXACTMASS=360.26594445
FORMULA=N/A
SPLASH=splash10-0006-0859000000-3aed2176a7c62d127e19
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06989	23.0
109.02915	26.0
109.10129	21.0
111.10921	37.0
119.08449	11.0
121.10299	32.0
131.00354	17.0
133.09984	50.0
135.02139	24.0
135.09401	27.0
135.11427	35.0
139.07446	32.0
141.12868	20.0
145.10275	23.0
147.11472	58.0
149.11841	16.0
150.13507	42.0
155.08711	21.0
159.08168	25.0
161.07086	31.0
163.15135	69.0
167.1071	22.0
169.12651	29.0
171.1132	29.0
173.12906	32.0
175.14812	75.0
176.14862	27.0
177.01598	23.0
177.12485	31.0
179.65706	28.0
181.05612	33.0
184.07263	16.0
185.12656	23.0
186.13538	13.0
189.03307	32.0
190.94951	28.0
193.11671	56.0
195.03407	22.0
195.13889	29.0
197.10831	25.0
201.16507	56.0
215.13474	20.0
215.15088	24.0
215.17723	22.0
216.18462	25.0
222.15776	17.0
226.93874	23.0
229.19431	22.0
233.1523	32.0
235.16988	23.0
237.1154	46.0
241.61638	15.0
243.17538	16.0
245.49988	29.0
247.1682	25.0
248.17793	23.0
249.16457	29.0
258.90891	25.0
261.18579	58.0
267.21481	24.0
272.96484	20.0
283.24081	107.0
283.8428	26.0
286.151	15.0
297.09818	14.0
298.24228	21.0
307.24152	88.0
308.24582	33.0
309.25409	12.0
319.17004	13.0
324.00845	36.0
325.25473	157.0
326.26007	28.0
342.2673	18.0
343.26224	563.0
343.76862	17.0
344.26859	199.0
347.72705	15.0
359.0798	17.0
361.24326	17.0
361.27545	52.0
362.27222	18.0
384.04144	19.0
389.0152	25.0
482.79639	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022N
PEPMASS=361.273373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0109; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022N
SCANS=581
ADDUCT=[M+H]+
EXACTMASS=360.26607289000003
FORMULA=N/A
SPLASH=splash10-052f-0439000000-8a4d497380eb2b367219
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06181	18.0
83.0835	21.0
95.08847	28.0
105.06831	29.0
107.0868	29.0
119.08414	28.0
121.06429	24.0
123.05791	23.0
125.20657	36.0
133.10257	120.0
135.10669	43.0
136.74168	39.0
137.093	19.0
145.06364	48.0
145.10014	20.0
147.11728	25.0
149.13472	58.0
161.13518	32.0
163.14977	25.0
167.09926	30.0
169.06853	20.0
169.12387	27.0
173.13269	28.0
175.14711	23.0
177.15019	25.0
180.1496	16.0
184.07928	31.0
185.13	22.0
187.14168	24.0
189.12337	19.0
197.10107	28.0
197.13361	23.0
200.9985	19.0
201.1662	21.0
203.1685	27.0
205.461	22.0
209.07622	18.0
209.15096	24.0
210.9742	20.0
214.16963	18.0
215.18198	21.0
225.15527	23.0
233.15442	20.0
234.05078	26.0
234.15146	30.0
235.16557	47.0
241.16519	19.0
247.05295	16.0
248.17845	22.0
249.04048	17.0
249.18979	17.0
252.63147	33.0
253.08675	24.0
263.07428	15.0
270.28214	19.0
281.00934	23.0
281.23184	18.0
282.07489	21.0
283.2402	49.0
284.24872	14.0
286.0274	26.0
294.06888	25.0
295.16299	23.0
296.21552	19.0
298.91183	17.0
307.24222	21.0
309.13364	30.0
320.54779	25.0
322.15009	19.0
324.16052	28.0
325.2533	72.0
326.26321	16.0
329.63635	29.0
335.25293	37.0
341.2626	25.0
343.08374	20.0
343.22095	44.0
343.26456	491.0
344.2182	15.0
344.26846	96.0
357.81705	20.0
359.22321	317.0
360.17548	33.0
360.23087	47.0
360.27197	22.0
360.29599	15.0
361.15634	35.0
361.2215	43.0
361.27597	73.0
362.19556	15.0
362.23267	18.0
362.27332	27.0
363.22055	32.0
363.24158	37.0
363.31937	36.0
363.87903	20.0
365.17551	15.0
365.26639	32.0
369.19174	20.0
376.19437	19.0
378.24219	24.0
378.45547	14.0
379.0632	12.0
636.13025	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022O
PEPMASS=361.273316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.011; sirius atomic difference: -5C, -2H, 2N, 1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022O
SCANS=582
ADDUCT=[M+H]+
EXACTMASS=360.26601595
FORMULA=N/A
SPLASH=splash10-03dl-0349000000-c6a0d391faac4b4f23b5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.06981	28.0
100.08498	19.0
105.06993	19.0
107.47086	31.0
109.09926	21.0
119.09265	38.0
121.1048	31.0
135.00172	20.0
145.08646	38.0
149.02832	18.0
149.1302	29.0
150.97852	20.0
155.10547	26.0
161.1319	40.0
177.15967	22.0
183.02658	23.0
185.13408	31.0
190.93448	17.0
201.10492	19.0
202.06473	28.0
202.16588	21.0
203.02693	23.0
209.12556	24.0
212.99072	34.0
215.17676	26.0
221.15175	25.0
235.94032	15.0
249.18666	21.0
252.94307	24.0
261.09604	17.0
262.98978	19.0
263.21521	30.0
265.19324	22.0
274.17145	12.0
277.08582	22.0
281.22806	13.0
283.02286	18.0
283.2439	30.0
285.586	13.0
287.20361	22.0
293.01437	22.0
294.2092	22.0
303.11929	26.0
303.19473	17.0
307.23743	21.0
309.15445	31.0
309.52365	20.0
312.61816	18.0
320.98965	22.0
325.24927	82.0
326.25977	31.0
332.66565	19.0
336.88089	22.0
339.35791	19.0
340.24872	22.0
340.50122	28.0
341.23615	24.0
343.19272	35.0
343.26599	147.0
344.21732	17.0
344.27563	15.0
346.272	24.0
354.96686	24.0
355.82681	26.0
359.21881	102.0
360.18527	33.0
360.29684	21.0
361.2731	115.0
361.30756	29.0
362.15988	18.0
363.13312	14.0
392.82523	22.0
393.1138	13.0
481.99377	23.0
653.68823	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022P
PEPMASS=361.27341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0109; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF; spectral match to CCMSLIB00005464704, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022P
SCANS=583
ADDUCT=[M+H]+
EXACTMASS=360.26610979000003
FORMULA=N/A
SPLASH=splash10-0fdp-0941000000-ca8bc95e6b728652c264
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08575	96.0
105.07029	271.0
106.08102	67.0
107.0846	132.0
109.0679	155.0
109.10112	295.0
110.10437	118.0
111.08117	99.0
119.08709	177.0
121.10104	628.0
123.07835	82.0
131.08812	82.0
133.10159	220.0
135.11513	279.0
136.12318	68.0
144.08862	67.0
145.10118	201.0
147.11598	716.0
149.13286	220.0
150.13593	106.0
159.1127	211.0
160.11929	77.0
161.13339	362.0
163.10973	186.0
163.14301	107.0
167.10265	142.0
173.133	448.0
175.149	319.0
176.1535	138.0
181.12216	283.0
185.13284	158.0
187.14597	309.0
189.13029	143.0
189.16185	165.0
193.11446	123.0
195.13116	74.0
197.13623	109.0
199.14166	138.0
201.12718	152.0
201.16261	571.0
202.16928	90.0
207.13731	117.0
208.14156	111.0
209.16388	86.0
211.15079	100.0
213.16466	205.0
215.14279	86.0
215.17838	261.0
216.18094	84.0
227.17026	75.0
228.46666	90.0
233.15276	152.0
243.20576	114.0
247.16866	246.0
251.17914	85.0
253.194	91.0
255.20255	75.0
261.1814	294.0
273.18018	67.0
283.23981	292.0
284.24832	103.0
301.20947	90.0
307.24271	192.0
315.87369	83.0
325.25595	94.0
343.26651	792.0
344.26562	336.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022Q
PEPMASS=361.273741
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0106; sirius atomic difference: -1C, -2H, 2N, -2O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022Q
SCANS=584
ADDUCT=[M+H]+
EXACTMASS=360.26644090094203
FORMULA=N/A
SPLASH=splash10-0006-4924000000-e104c237c69cf8a87548
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.9086	1655.4
51.90895	3195.4
51.90931	4249.0
51.90966	4141.7
51.91002	2963.6
51.91037	1447.8
53.03895	2429.6
53.03931	3930.5
53.03968	4099.0
53.04005	2802.6
53.04041	1000.4
53.3661	2377.2
53.36647	3627.8
53.36684	3896.2
53.36721	3017.5
53.36758	1584.3
55.01797	1538.0
55.01836	3237.3
55.01875	3916.2
55.01913	3038.5
55.01952	1397.3
55.05333	2186.2
55.05371	5100.8
55.0541	15676.4
55.05449	33290.9
55.05488	52552.0
55.05527	55551.7
55.05565	36180.2
55.05604	17204.1
55.05643	2558.9
57.033	933.7
57.03341	2967.4
57.03382	5476.2
57.03423	6831.8
57.03463	6107.7
57.03504	3889.7
57.03545	1642.3
57.06937	2680.9
57.06978	8933.7
57.07019	15328.8
57.0706	19441.1
57.07101	14280.9
57.07141	7436.2
57.07182	2984.2
57.07223	1254.9
61.68741	1448.2
61.68787	2704.2
61.68833	3340.0
61.68879	2918.2
61.68924	1743.1
67.05186	901.9
67.05238	4060.9
67.05291	8773.1
67.05343	21975.4
67.05395	60264.6
67.05447	106921.6
67.05499	148019.5
67.05551	125699.5
67.05603	74582.0
67.05655	26651.8
67.05708	2274.3
69.03248	2097.5
69.03302	5528.3
69.03356	13696.1
69.03411	18756.4
69.03465	15602.4
69.03519	8812.0
69.03574	2265.2
69.06809	1566.1
69.06863	5029.3
69.06918	13691.8
69.06973	31807.0
69.07027	52154.4
69.07081	62081.3
69.07136	44605.6
69.0719	23953.6
69.07244	5195.9
70.06429	2178.9
70.06485	4798.9
70.06541	7003.6
70.06596	7144.1
70.06651	5040.2
70.06707	2283.6
70.2292	2285.6
70.22976	3475.2
70.23032	3733.6
70.23088	2904.7
70.23144	1522.3
71.04837	1786.2
71.04894	4216.6
71.04951	6467.8
71.05007	6994.1
71.05064	5449.0
71.05121	2971.6
71.05178	1015.4
71.08473	2761.2
71.0853	5444.1
71.08587	7338.9
71.08643	7110.1
71.08701	4933.9
71.08757	2336.1
72.07944	1485.5
72.08002	4660.4
72.0806	12648.9
72.08118	18290.0
72.08176	15725.5
72.08234	8992.7
72.08292	2635.7
79.05152	2012.8
79.05219	4729.9
79.05286	12091.9
79.05352	34628.7
79.05419	63608.7
79.05486	90527.1
79.05552	79013.7
79.05619	47254.1
79.05685	17569.2
79.05753	2084.2
81.06611	646.0
81.0668	5422.8
81.06749	10603.9
81.06818	26380.0
81.06888	76548.8
81.06956	155227.9
81.07026	239804.1
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81.07165	159863.4
81.07233	77414.8
81.07303	16657.9
82.07191	1104.2
82.07262	3015.3
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82.07474	2909.2
82.07544	878.7
83.08325	2607.2
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83.08469	24237.9
83.08541	42323.6
83.08613	57504.0
83.08685	47894.7
83.08756	28276.2
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83.089	853.1
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85.0648	17256.9
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85.06628	13506.0
85.06702	7135.1
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85.09978	1339.4
85.10052	3271.5
85.10126	5215.3
85.10201	6039.0
85.10275	5234.9
85.1035	3322.9
85.10424	1424.4
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86.09635	5056.2
86.09711	6076.2
86.09787	5219.1
86.09863	3177.9
86.09938	1287.4
87.0435	1600.0
87.04427	3057.0
87.04504	3641.3
87.04581	2998.9
87.04658	1651.5
91.05048	1026.6
91.05131	3320.2
91.05213	11853.1
91.05296	37355.9
91.05378	67107.5
91.0546	92212.6
91.05543	76822.9
91.05625	45744.9
91.05708	17108.3
91.0579	3876.0
91.05872	306.5
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93.06576	5959.3
93.06661	8339.3
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93.07172	116515.6
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95.05166	6319.1
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96.08826	3703.5
96.08916	5177.0
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96.09095	3097.7
96.09184	1202.1
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97.06298	5297.2
97.06389	11942.3
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97.0657	18086.3
97.0666	11059.5
97.06751	4538.5
97.06842	1680.1
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97.10017	12545.9
97.10108	20531.5
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97.10289	14682.6
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107.09014	7070.0
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109.1011	151390.3
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109.10326	97651.5
109.10434	46733.5
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110.10318	2894.8
110.10427	4166.2
110.10537	4150.0
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111.07923	9590.0
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111.08256	9460.8
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111.11476	1244.5
111.11588	2801.0
111.11699	3659.9
111.1181	3158.1
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117.06616	1724.8
117.06736	8432.9
117.06857	16485.5
117.06976	24251.3
117.07096	21836.3
117.07217	13397.5
117.07336	5608.3
117.07457	1691.6
118.29127	1451.5
118.29249	3057.5
118.29371	4188.7
118.29492	4114.8
118.29614	2887.9
118.29736	1355.8
119.07857	1936.4
119.0798	3012.1
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119.08227	26033.0
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119.08473	127918.7
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119.0872	122996.0
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119.08966	21448.2
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119.09212	1252.0
120.07915	2845.2
120.0804	4331.3
120.08165	4422.9
120.08289	3041.4
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121.06473	13767.2
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121.09892	95632.9
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123.08298	6233.3
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123.11411	12273.7
123.11541	23276.3
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123.118	29469.6
123.11929	17690.9
123.12059	6877.2
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125.05659	1227.5
125.05791	3178.6
125.05923	4909.4
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125.06189	4004.1
125.06322	2050.7
125.09373	1662.2
125.09505	3385.2
125.09638	4390.5
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125.09904	2438.6
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129.01958	17506.1
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129.07379	3200.0
129.07518	1042.9
131.07974	992.5
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131.08401	42335.5
131.08543	56954.9
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131.09113	2113.8
133.09393	2427.3
133.09538	5550.3
133.09685	18674.7
133.0983	58251.5
133.09975	103682.1
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133.10266	115788.4
133.10413	68615.9
133.10558	24802.0
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133.10849	821.7
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135.0771	7959.3
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135.10992	3022.7
135.11142	9968.3
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135.1144	85779.0
135.11589	140799.2
135.11737	163415.1
135.11887	116346.7
135.12036	63522.3
135.12184	18797.3
135.12334	4334.1
135.12482	1754.9
136.11777	2002.4
136.11928	3527.7
136.12077	4178.4
136.12228	3496.2
136.12379	1976.5
137.09283	2768.2
137.09436	5288.9
137.09589	6825.4
137.09741	6212.1
137.09892	3906.5
137.10045	1583.6
137.12938	1672.7
137.13091	3492.5
137.13243	4443.9
137.13394	3778.4
137.13547	2050.2
139.10735	2007.8
139.1089	3491.5
139.11046	4336.1
139.11201	3916.7
139.11357	2420.3
141.06802	2477.0
141.06963	3940.8
141.07121	4262.7
141.0728	3313.7
141.07439	1812.1
143.08025	1959.0
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143.0835	12947.0
143.08511	20402.9
143.08675	20867.7
143.08836	13670.6
143.08998	6632.4
143.09161	2168.9
145.0945	2531.5
145.09615	9289.3
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145.09947	55866.0
145.10112	78481.8
145.10278	66833.3
145.10445	40180.5
145.10609	15427.7
145.10776	3554.3
145.10941	1365.8
147.0751	942.1
147.07678	2976.3
147.07848	5388.5
147.08017	6487.3
147.08186	5448.4
147.08356	3100.8
147.08525	994.4
147.10898	2378.9
147.11067	8691.6
147.11237	32472.7
147.11406	77576.8
147.11575	126795.6
147.11745	144779.7
147.11914	101581.1
147.12083	54720.7
147.12253	15767.7
147.12421	3168.6
147.1259	756.1
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148.11748	2951.0
148.11919	4192.5
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148.1226	2767.4
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149.06396	2276.3
149.08986	1901.8
149.09158	4798.8
149.09331	12722.0
149.09503	21173.8
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149.10022	8090.6
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149.12434	481.7
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149.12952	52815.9
149.13124	87380.1
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149.1347	71642.5
149.13643	38890.9
149.13815	11710.4
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153.05135	1623.7
153.05315	3240.2
153.05495	4172.4
153.05673	3823.0
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153.08548	1927.8
153.08727	8894.1
153.08907	16696.6
153.09087	23043.9
153.09265	18419.8
153.09445	10469.0
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153.09805	1664.6
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155.08241	3900.0
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155.08607	7351.1
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155.08974	3798.7
155.09157	1338.7
157.09459	1633.3
157.09647	7751.0
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157.1002	29016.6
157.10207	31415.5
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157.10767	2483.7
158.01341	1834.8
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158.01907	3059.2
158.02095	1724.7
159.10945	1810.1
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161.09415	11200.5
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161.10191	2739.3
161.12329	1834.0
161.12524	6476.1
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161.13106	106851.0
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161.13493	91521.5
161.13687	50488.3
161.13881	15084.4
161.14076	3810.1
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163.10805	9505.8
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163.11595	9419.7
163.11792	2779.4
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163.13571	7173.9
163.13768	3550.3
163.13966	3527.4
163.14162	9228.5
163.14359	31643.7
163.14557	62362.0
163.14754	93381.0
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163.15544	6117.5
163.15742	1248.5
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167.08485	5681.9
167.0869	5233.3
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167.10329	6425.6
167.10533	13662.6
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169.09357	1312.5
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169.104	10575.5
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169.10817	1974.1
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171.11345	24007.5
171.11557	40298.3
171.11769	46661.7
171.11983	32288.7
171.12195	16528.9
171.12407	3673.1
171.12619	392.9
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173.12399	3431.6
173.12616	12890.9
173.12833	39911.6
173.13048	68507.3
173.13264	89461.1
173.1348	69953.5
173.13696	40564.5
173.13911	13376.2
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175.07372	4052.8
175.07591	4467.6
175.07811	3524.2
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175.10667	3220.8
175.10887	6127.7
175.11107	8073.1
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175.11546	5027.4
175.11766	2102.5
175.13936	1411.8
175.14156	10217.8
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175.14595	57951.4
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175.15034	60930.8
175.15254	35908.4
175.15474	12994.8
175.15694	2986.4
177.12132	2873.0
177.12357	6783.1
177.12579	12647.7
177.12804	16969.5
177.13026	13349.4
177.13251	5987.1
177.13474	2501.4
177.15709	2016.7
177.15933	7067.6
177.16158	13022.4
177.1638	18058.0
177.16605	14920.6
177.16827	8478.8
177.17052	3259.3
177.17274	1174.7
179.10046	2764.1
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179.10501	14165.7
179.10727	18457.6
179.10954	14448.5
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179.11409	2600.5
181.09677	1700.5
181.09908	3292.6
181.10139	3961.9
181.1037	3497.2
181.10602	2749.9
181.1132	814.5
181.11551	4446.3
181.11783	14567.0
181.12013	26467.2
181.12245	36869.7
181.12476	31635.6
181.12708	18980.4
181.12938	7215.6
181.1317	935.8
183.11263	2789.2
183.11497	4876.9
183.11732	5865.2
183.11967	5048.3
183.12202	3031.3
183.12437	1123.9
185.07625	1564.0
185.07864	3353.4
185.08102	4595.1
185.08342	4228.5
185.0858	2416.7
185.1243	1521.9
185.12668	6664.2
185.12907	16250.7
185.13145	26753.3
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185.13623	20466.6
185.13863	10628.3
185.14102	2609.1
187.10805	2556.2
187.11047	4554.4
187.1129	5078.0
187.11533	3778.6
187.11775	1806.9
187.1373	1322.0
187.13972	4524.3
187.14215	15651.4
187.14458	34138.6
187.147	53957.5
187.14943	57011.3
187.15187	37868.0
187.1543	19064.5
187.15672	4856.1
187.15915	602.7
189.11922	1141.3
189.12167	3182.5
189.12415	6536.2
189.12662	9050.4
189.12907	8806.7
189.13155	6030.7
189.13402	2792.3
189.15543	1603.7
189.1579	9680.4
189.16035	20517.5
189.16283	31291.3
189.1653	28673.5
189.16776	17292.2
189.17023	7165.9
189.1727	1612.9
191.10033	1517.3
191.10284	2985.0
191.10535	3731.7
191.10785	3105.7
191.11035	1549.1
191.13791	2728.3
191.14043	4618.9
191.14293	5231.2
191.14543	4061.5
191.14793	2018.7
193.11537	2836.2
193.1179	11342.1
193.12045	20417.4
193.123	26341.3
193.12555	20127.5
193.1281	11456.5
193.13063	3662.4
193.13318	1611.5
195.12875	1412.9
195.13135	3503.4
195.13393	8157.1
195.13651	13689.1
195.1391	14843.0
195.14168	7679.3
195.14427	4016.3
195.14685	1398.9
197.12392	2639.4
197.12654	7610.1
197.12917	15282.6
197.13179	22871.2
197.13441	20797.3
197.13704	12386.2
197.13966	4611.2
197.14229	93.2
199.13893	1127.4
199.14159	6599.9
199.14426	15403.5
199.14693	25027.9
199.14958	26138.3
199.15225	16929.4
199.15492	8136.5
199.15758	1889.8
201.12057	2248.7
201.12328	4614.5
201.12599	6413.2
201.12869	6446.1
201.13139	4865.0
201.13409	2783.9
201.15054	2593.4
201.15326	3211.5
201.15596	8798.1
201.15866	26814.4
201.16136	46981.2
201.16408	62307.7
201.16678	49534.2
201.16948	28708.2
201.1722	9143.6
201.1749	1265.0
202.16054	2419.9
202.16325	3976.5
202.16599	4579.3
202.16872	3698.8
202.17143	1942.8
203.13449	862.9
203.13724	2977.3
203.13998	5641.7
203.14273	7325.3
203.14548	6874.2
203.14822	4656.0
203.15097	2209.9
203.17294	2730.8
203.17569	6348.1
203.17844	9387.3
203.18118	12759.1
203.18393	6657.5
203.18668	3077.8
203.18942	1046.2
207.12906	2474.4
207.13188	11093.8
207.1347	21044.9
207.13754	29429.7
207.14037	24016.3
207.14319	13887.8
207.14601	4723.6
207.14885	1923.9
209.12558	1154.7
209.12845	3184.6
209.13132	4791.3
209.13419	4786.2
209.13705	3272.2
209.13992	1519.4
209.14566	1914.5
209.14853	4059.9
209.1514	6046.7
209.15427	6573.4
209.15714	5224.0
209.16	2855.7
211.13893	1734.2
211.14183	4703.4
211.14474	11821.5
211.14766	17519.6
211.15056	16641.3
211.15347	10363.2
211.15639	4357.8
211.1593	1689.6
213.15492	2358.4
213.15788	7229.6
213.16083	14349.9
213.16379	20427.7
213.16673	16957.2
213.16968	9477.2
213.17264	2422.4
214.65909	2916.0
214.66208	5363.5
214.66505	6603.9
214.66805	5407.5
214.67102	2669.9
215.13116	1811.1
215.13416	3298.2
215.13715	11592.4
215.14014	19708.7
215.14314	25823.7
215.14613	21350.2
215.14912	11337.5
215.15211	3371.4
215.15511	1839.3
215.16701	1935.8
215.17	8404.2
215.17299	30605.1
215.17598	59089.7
215.17897	84621.7
215.18198	73324.5
215.18497	44382.7
215.18796	17417.2
215.19095	4192.5
215.19394	1414.1
217.15012	2746.8
217.15315	4775.6
217.15619	5935.2
217.15923	5398.9
217.16226	3479.2
217.1653	1396.8
221.14319	1507.6
221.14632	7443.5
221.14943	15413.9
221.15256	23532.3
221.15567	23275.7
221.15878	14996.4
221.16191	7132.1
221.16502	2488.0
225.13527	1935.9
225.13847	3059.9
225.14168	3685.5
225.14488	3399.1
225.14809	2491.6
225.1545	2707.1
225.1577	10704.3
225.1609	18950.8
225.16411	24216.0
225.16731	18292.2
225.1705	10485.6
225.17371	3445.3
225.17691	1467.4
227.17033	2891.6
227.17358	8681.9
227.17683	15073.2
227.18008	19321.7
227.18333	14858.1
227.18657	8400.2
227.18982	3011.7
229.14764	1210.5
229.15094	3095.9
229.15424	5383.9
229.15752	6830.4
229.16081	6446.5
229.16409	4470.3
229.16739	2171.1
229.18384	1309.7
229.18713	3511.8
229.19041	6513.9
229.19371	8472.6
229.19701	7898.3
229.20029	5203.4
229.20358	2246.4
233.13979	329.5
233.14316	6502.6
233.14655	23860.7
233.14992	44860.4
233.15329	64174.3
233.15666	56493.0
233.16005	34657.7
233.16342	14417.1
233.16679	3692.3
233.17018	626.7
235.1581	966.3
235.16151	3555.1
235.16493	7349.0
235.16835	14195.4
235.17177	11940.0
235.17519	6086.3
235.17862	2671.5
237.15762	2769.3
237.16109	4390.2
237.16455	4654.5
237.16801	3426.6
237.17148	1654.7
243.16423	1815.8
243.16782	4460.4
243.17142	7130.4
243.17502	7875.5
243.1786	6074.0
243.18221	3076.6
245.1832	1910.7
245.18684	3663.2
245.19048	4463.2
245.19412	3712.2
245.19777	2049.2
247.15407	736.7
247.15776	4580.0
247.16144	16157.8
247.16513	30268.1
247.16881	43401.4
247.1725	38079.5
247.17618	22828.5
247.17987	8835.7
247.18355	1251.3
249.17418	988.2
249.17792	3224.6
249.18164	5994.8
249.18538	7390.2
249.1891	6374.9
249.19284	3815.5
249.19656	1457.0
253.18317	1471.3
253.18698	4061.9
253.19081	7711.7
253.19463	14192.4
253.19846	12421.5
253.20227	6411.3
253.20609	3020.5
261.17255	2572.0
261.17657	10357.7
261.18057	20533.1
261.18457	30186.1
261.18857	27112.3
261.19257	16328.0
261.19656	6460.3
261.20059	792.3
263.22586	1320.2
263.22992	3668.5
263.23395	6268.3
263.23801	7304.3
263.24207	5932.7
263.24612	3182.1
263.25015	886.0
265.18881	2555.3
265.19293	4459.6
265.19702	5063.1
265.20111	3770.5
265.2052	1606.7
267.20282	2887.6
267.20697	5115.5
267.21112	6070.1
267.21524	4852.6
267.21939	2370.8
273.1745	2249.1
273.1788	4623.6
273.18307	6275.6
273.18735	6010.8
273.19162	4016.7
273.19592	1699.1
275.19382	1559.5
275.19815	3615.7
275.20248	4983.2
275.20682	4665.7
275.21115	2982.4
279.22037	2084.2
279.22479	5801.5
279.22922	13540.9
279.23364	15712.9
279.23807	10559.7
279.24249	4397.7
279.24692	1458.9
281.20856	531.3
281.21304	3528.3
281.2175	12578.3
281.22198	22436.3
281.22644	30041.0
281.23093	23655.6
281.23538	13485.2
281.23987	4128.9
281.24435	329.2
283.22287	2197.5
283.22739	8789.1
283.2319	31877.0
283.23642	61887.9
283.24094	91314.2
283.24545	83849.2
283.25	51850.9
283.25452	22459.3
283.25903	5523.7
283.26355	794.5
284.23358	1575.0
284.23813	4208.8
284.24268	6862.4
284.24722	7701.4
284.25174	6095.6
284.25629	3271.3
287.18747	1760.5
287.19208	4592.5
287.19669	7519.6
287.20132	8495.9
287.20593	6740.9
287.21054	3592.3
287.21515	1196.7
297.2424	2622.2
297.24728	5570.5
297.25214	10631.8
297.25699	14441.6
297.26184	8420.3
297.26672	5046.8
297.27158	2021.5
301.20837	1769.0
301.21335	3655.7
301.21829	4535.2
301.22327	3732.4
301.22821	1960.4
307.22107	2669.9
307.22617	8753.7
307.23129	30026.9
307.23639	56088.8
307.24149	79565.4
307.24661	68492.4
307.25171	41228.8
307.25681	16154.6
307.26193	3539.7
307.26703	496.9
325.22568	1825.6
325.23123	7963.8
325.23682	32222.3
325.24237	86857.9
325.24792	145728.5
325.25351	176976.6
325.25906	130425.4
325.26462	73544.6
325.27017	23172.3
325.27576	6442.8
325.28131	3277.6
325.2869	3359.0
325.29245	6398.2
325.298	358.0
326.24036	1909.2
326.24594	8907.3
326.25153	15868.7
326.25711	21156.4
326.2627	17049.0
326.26828	10252.7
326.27386	2778.3
333.22955	1787.9
333.23532	3210.9
333.24109	3902.9
333.24686	3398.1
333.25262	2028.7
343.21475	4008.5
343.22076	9649.2
343.22681	18450.0
343.23282	18474.8
343.23886	32475.3
343.2449	106653.4
343.25092	329547.7
343.25696	575892.4
343.26297	767073.8
343.26901	615756.5
343.27505	364183.8
343.28107	129459.6
343.28711	34312.0
343.29315	10411.1
343.29916	8044.0
343.30521	1266.6
344.23621	996.4
344.24225	4425.4
344.24832	17393.9
344.25436	42564.4
344.26041	69699.3
344.26648	81308.5
344.27252	58426.3
344.27859	32321.9
344.28464	9670.3
344.29071	1638.6
346.20688	2179.8
346.21298	4261.5
346.21909	5496.9
346.22522	4935.3
346.23132	3010.0
361.12579	1199.9
361.13229	3418.2
361.13879	9086.5
361.14532	16084.7
361.15182	16987.7
361.15833	11599.5
361.16486	5823.2
361.17136	2778.8
361.17786	7403.6
361.18436	15224.6
361.19089	20892.5
361.19739	18255.7
361.20389	10736.0
361.21042	2422.6
361.2157	726.1
361.2222	10652.8
361.2287	24356.9
361.23523	33038.9
361.24173	27540.5
361.24823	16292.4
361.25476	8628.7
361.26349	12087.1
361.26999	27691.6
361.27652	43943.5
361.28302	56306.5
361.28952	44783.4
361.29605	26217.7
361.30255	7505.0
361.30908	695.4
361.31461	1025.5
361.32111	4518.8
361.32761	7365.6
361.33414	4433.4
361.34064	1568.8
362.2543	2347.4
362.26083	6744.0
362.26736	16993.8
362.27393	16134.6
362.28046	9664.6
362.28699	3829.1
362.29352	1682.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022R
PEPMASS=361.273642
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0107; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF; spectral match to CCMSLIB00005722094, NCGC00347722-02!(2Z)-2-[(E)-6-(hydroxymethyl)-2,4,8,10-tetramethyldodec-2-enylidene]-4-methylpentanedioic acid [IIN-based on: CCMSLIB00000847318] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022R
SCANS=585
ADDUCT=[M+H]+
EXACTMASS=360.266341630793
FORMULA=N/A
SPLASH=splash10-0m5g-5912000000-eb000eebea4bd767375d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01822	2675.8
55.0547	9001.1
56.63778	937.3
57.03392	5764.7
57.06774	2140.9
57.07035	27492.0
58.36843	979.2
67.05455	26307.0
69.03368	2914.3
69.07018	10904.7
70.29919	1036.3
71.04921	3891.9
71.08577	7312.4
79.05445	17181.8
81.06998	33801.7
83.04908	5271.0
83.0823	958.8
83.08564	10925.4
85.02843	1494.4
85.06472	3646.2
85.10135	2905.3
91.05415	13935.9
93.06407	2217.7
93.06983	34351.2
95.04896	6703.2
95.07958	1835.7
95.08551	36647.8
97.06481	7373.5
97.10107	5010.2
99.04402	2501.6
99.0803	3667.5
101.02305	2834.8
105.06995	18794.6
107.0491	6523.2
107.08549	22601.3
109.06467	4197.7
109.10113	21653.1
111.04401	11550.6
111.08024	4370.6
113.09577	4390.2
117.06995	9371.8
119.04912	1148.7
119.07774	1891.1
119.08545	18030.2
121.06465	5200.8
121.09244	1941.9
121.10108	31983.6
123.08033	4728.5
123.11685	7031.6
124.71305	1330.4
125.05972	2435.9
125.09589	2995.8
127.11176	13357.1
129.05414	1493.8
129.06938	4252.8
131.0854	17343.2
133.06512	2496.4
133.10115	16599.1
135.08011	7456.5
135.11667	14936.9
137.05936	1243.1
137.09575	5301.9
137.13211	2722.4
139.07494	3169.3
139.11182	5936.7
141.12691	3510.3
143.08533	3684.6
145.10103	11525.7
147.08017	2764.9
147.11662	9954.1
149.09592	10963.8
149.1326	7199.7
151.07487	2454.5
151.11139	4056.1
153.09058	3067.5
153.12743	1519.7
157.10072	6915.5
159.08005	1981.9
159.11655	8346.5
161.0956	2307.4
161.13232	6864.2
163.11159	4982.1
163.14769	3771.4
165.09048	3344.6
165.16415	2311.2
167.10683	15420.7
169.10101	2324.2
169.15865	1461.9
171.11633	4003.0
173.13286	6314.0
175.09676	2270.3
175.11107	1675.8
175.14804	3226.5
177.09019	1811.3
177.12704	2013.5
177.16335	4401.5
179.10658	1186.5
181.10149	1806.1
181.12141	3412.2
183.11661	1589.5
185.13197	5447.1
187.11208	1716.4
187.14775	3353.3
189.16331	9083.5
191.10603	2069.8
191.14284	1636.4
191.17935	2926.9
193.15916	1698.6
195.10085	2506.6
197.13208	1906.4
199.1115	1858.0
199.14697	3555.8
201.09016	1456.2
201.12762	2416.2
201.16351	2530.1
203.14337	1739.5
203.17973	2152.5
205.12222	2435.5
205.19461	2877.9
207.17328	2356.4
209.13264	1960.0
211.14702	1717.5
213.11038	2315.2
213.12819	1859.3
215.17868	4342.0
217.15866	1760.7
219.10175	1365.6
231.17343	4444.6
233.18869	2362.9
245.15257	1605.8
245.19048	3032.6
245.22562	3847.1
249.1852	1559.8
259.05899	5814.2
273.07443	5049.8
283.05936	2578.2
283.24265	1733.6
297.25677	4140.1
301.07068	30234.9
307.23831	1496.6
315.26852	3554.7
319.08096	4863.9
325.25232	7141.3
333.27777	8280.0
343.22626	2167.1
343.26312	23983.9
361.09366	2873.0
361.20386	13834.4
361.27335	51685.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022S
PEPMASS=361.273698
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0106; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022S
SCANS=586
ADDUCT=[M+H]+
EXACTMASS=360.26639755
FORMULA=N/A
SPLASH=splash10-0006-0549000000-9579ac315d2a7e7b7ec3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.07594	18.0
95.08311	29.0
97.06239	24.0
104.79243	35.0
107.082	29.0
109.1013	26.0
111.07759	24.0
115.03248	22.0
115.0549	37.0
119.08696	46.0
123.11616	28.0
133.06004	21.0
133.09833	24.0
135.11674	76.0
136.12065	59.0
147.11534	43.0
149.01193	18.0
149.12929	38.0
152.05894	21.0
153.12875	19.0
155.08681	27.0
158.09982	20.0
159.11971	23.0
161.13029	71.0
161.17496	11.0
163.07347	19.0
163.14728	19.0
164.03319	25.0
164.08186	16.0
172.57127	21.0
173.11192	18.0
173.13113	25.0
175.14841	27.0
177.09143	21.0
185.13226	15.0
187.09753	20.0
187.14815	26.0
191.14435	23.0
195.12386	27.0
199.13954	54.0
201.16301	64.0
203.13531	28.0
205.16403	30.0
206.12172	19.0
207.13858	15.0
211.14182	23.0
213.17102	26.0
214.08621	23.0
216.14656	36.0
221.15775	33.0
223.16769	24.0
225.1459	17.0
226.04117	17.0
227.18051	26.0
231.13507	37.0
231.17188	65.0
232.07486	12.0
233.15562	38.0
239.12337	24.0
245.01773	21.0
251.18489	20.0
252.2357	18.0
253.22745	21.0
254.16219	18.0
255.21988	15.0
259.93481	25.0
273.17578	30.0
274.22214	38.0
279.15109	37.0
281.83218	32.0
283.20294	16.0
283.24429	60.0
285.2114	15.0
299.45786	29.0
307.23865	49.0
309.21027	27.0
309.24124	22.0
311.21057	19.0
313.18423	26.0
313.25021	20.0
314.17584	15.0
315.59949	24.0
319.19064	48.0
325.21671	19.0
325.2511	200.0
326.25385	23.0
327.22668	21.0
342.12189	24.0
343.15283	17.0
343.22763	27.0
343.26447	568.0
344.26685	223.0
345.16479	43.0
345.26788	12.0
356.26544	15.0
359.42401	12.0
360.16254	26.0
360.22504	20.0
361.16714	19.0
361.20892	21.0
361.27649	222.0
362.28702	42.0
363.21536	14.0
363.25262	25.0
363.29764	17.0
365.18362	34.0
623.27484	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022T
PEPMASS=361.273743
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0106; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022T
SCANS=587
ADDUCT=[M+H]+
EXACTMASS=360.266443164194
FORMULA=N/A
SPLASH=splash10-000y-3975000000-430dded62405b9409d31
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05407	26.0
79.0515	26.0
81.0673	53.0
91.0573	53.0
105.0709	53.0
107.08138	26.0
121.10153	53.0
135.11562	53.0
147.1169	53.0
149.13512	26.0
159.11696	26.0
161.12953	26.0
181.12305	26.0
187.1432	26.0
201.16408	53.0
215.17722	26.0
221.1523	26.0
233.15593	26.0
247.1727	53.0
261.18295	26.0
281.22861	53.0
283.24326	53.0
307.24426	26.0
325.25021	26.0
343.27145	158.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022U
PEPMASS=361.273842
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0105; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022U
SCANS=588
ADDUCT=[M+H]+
EXACTMASS=360.26654177
FORMULA=N/A
SPLASH=splash10-052f-0659000000-2877684ca4ffa0506ae4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05439	54.0
83.08522	20.0
84.88254	25.0
86.09854	46.0
89.04619	22.0
91.05411	40.0
93.07183	54.0
95.08714	25.0
105.04305	25.0
107.08212	43.0
107.10546	37.0
109.02903	30.0
113.61092	18.0
116.34509	33.0
117.07076	25.0
119.08678	48.0
120.09256	32.0
121.07932	31.0
121.10195	139.0
122.10839	33.0
123.07578	19.0
123.11652	36.0
124.07738	20.0
127.07685	28.0
128.06169	15.0
129.01892	23.0
129.07086	45.0
129.43919	37.0
130.08	25.0
131.08737	21.0
133.06493	28.0
133.10124	42.0
135.08331	32.0
135.11644	167.0
136.0726	18.0
136.11221	13.0
137.0955	106.0
138.13014	27.0
140.06595	22.0
141.07448	19.0
142.08247	19.0
145.06224	21.0
145.10359	63.0
146.10934	26.0
147.08273	16.0
147.11833	163.0
148.1189	23.0
149.1333	108.0
152.7515	32.0
153.09062	37.0
154.07283	26.0
154.12416	15.0
155.1077	31.0
160.88469	35.0
161.13304	251.0
161.35947	15.0
163.05594	22.0
163.0952	25.0
163.15257	55.0
164.06532	17.0
165.12512	20.0
167.10428	28.0
170.0999	19.0
170.11943	32.0
171.07491	21.0
171.12004	18.0
173.13597	45.0
175.1514	75.0
176.15115	17.0
177.09512	14.0
177.12965	16.0
179.13763	11.0
185.09074	20.0
185.13094	49.0
185.92116	23.0
187.11316	15.0
187.14569	78.0
188.14705	49.0
189.10057	35.0
189.16412	65.0
193.08531	27.0
194.19258	29.0
195.11424	29.0
195.14079	37.0
197.12924	31.0
198.13799	26.0
201.13303	24.0
201.16794	45.0
202.16231	23.0
203.12428	71.0
205.08719	22.0
205.14809	16.0
205.16904	27.0
207.1398	55.0
208.07739	25.0
208.13837	16.0
209.15562	49.0
212.08437	23.0
212.13599	39.0
213.1637	21.0
215.10353	16.0
215.14766	38.0
215.18536	24.0
216.18509	22.0
217.15266	50.0
219.06755	32.0
219.11536	23.0
220.10295	28.0
223.16951	17.0
229.17421	35.0
230.08046	14.0
231.1405	22.0
231.16739	23.0
233.15654	41.0
234.13858	21.0
235.06912	15.0
235.16969	57.0
237.16731	53.0
239.06383	18.0
243.1667	46.0
244.13829	48.0
246.13164	18.0
247.1427	25.0
247.16461	41.0
249.19453	48.0
249.3765	18.0
249.93808	18.0
250.15656	16.0
250.17517	12.0
251.08099	19.0
254.15448	25.0
255.07062	23.0
255.11311	15.0
255.18048	16.0
255.20863	17.0
256.16931	26.0
257.0874	24.0
257.11337	53.0
259.16687	27.0
261.18094	50.0
263.20132	37.0
265.18604	21.0
267.10858	19.0
268.26804	26.0
270.1796	19.0
272.58127	22.0
275.19101	29.0
275.21478	30.0
276.20776	18.0
277.1843	37.0
277.21066	15.0
279.13467	16.0
283.20038	20.0
283.24097	100.0
284.16202	20.0
284.25101	24.0
286.13464	17.0
286.21152	32.0
287.1998	53.0
289.21869	21.0
289.25357	17.0
290.21448	39.0
291.09766	25.0
291.2157	24.0
293.17313	19.0
295.2092	22.0
295.25528	29.0
297.22766	25.0
301.25107	27.0
307.24155	68.0
308.22321	19.0
309.20776	14.0
309.2428	27.0
312.71558	32.0
313.0257	25.0
313.19318	21.0
314.20453	36.0
317.21478	18.0
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324.27917	27.0
325.20959	16.0
325.24835	192.0
325.29034	44.0
325.38235	19.0
326.25171	19.0
327.14557	27.0
327.1915	19.0
327.22711	16.0
333.73996	24.0
334.71713	40.0
341.21124	23.0
341.23413	18.0
341.27249	53.0
341.7012	22.0
342.19302	26.0
342.24936	51.0
342.33548	31.0
342.65652	24.0
343.19397	94.0
343.26196	781.0
343.3356	12.0
343.66046	19.0
344.19894	67.0
344.27002	304.0
344.86899	12.0
345.27832	45.0
346.23654	21.0
346.35535	11.0
348.21384	13.0
353.73035	18.0
357.10449	25.0
358.84125	23.0
359.11649	32.0
359.1857	502.0
359.27155	157.0
359.34317	23.0
359.77594	17.0
360.17935	96.0
360.24521	55.0
360.28934	132.0
361.13782	19.0
361.19934	67.0
361.23349	75.0
361.27719	126.0
361.34399	22.0
361.41681	15.0
361.48743	29.0
362.18347	14.0
362.20737	19.0
362.23743	16.0
362.28928	29.0
362.77835	18.0
363.20581	36.0
363.25098	16.0
363.30505	60.0
363.85791	16.0
364.17477	33.0
364.31714	20.0
365.00281	14.0
365.28589	20.0
367.50043	26.0
375.17661	15.0
380.28674	15.0
383.15356	21.0
394.26767	18.0
417.07047	25.0
424.23996	18.0
427.17719	18.0
440.26147	24.0
445.31232	18.0
504.2142	14.0
637.32935	17.0
1479.17517	32.0
1516.18091	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022V
PEPMASS=361.273954
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0103; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022V
SCANS=589
ADDUCT=[M+H]+
EXACTMASS=360.266654212562
FORMULA=N/A
SPLASH=splash10-06r2-7912000000-cd1a84beed2360db0e95
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.48545	993.5
55.05475	3063.3
57.03405	2334.8
57.07045	1182.4
59.04966	1398.2
67.05454	2028.6
69.07021	2109.6
70.10299	813.9
71.04941	2532.5
75.81667	927.1
79.05446	1096.2
81.07003	2051.8
83.04916	1473.2
83.08556	990.1
85.02869	1204.9
85.06483	1758.1
90.97667	7054.7
93.06999	2263.0
95.08567	1876.2
95.40366	925.1
97.06491	7908.9
97.14845	955.4
99.04423	7792.8
99.08054	2029.0
101.05984	4598.6
107.08568	2355.2
109.06493	2420.2
109.10141	5178.0
111.04454	1149.1
111.08051	2614.5
113.05991	5222.1
115.07565	1888.9
118.06585	1005.8
119.08587	1988.8
121.10126	1943.7
123.08067	5072.2
123.117	1318.6
125.0601	1113.9
131.0705	1540.7
131.97169	1050.5
134.21135	1017.0
135.11697	1935.5
137.09659	1371.4
141.09134	1589.0
149.09636	1514.8
149.13252	1220.9
151.11264	1273.4
153.37096	1012.0
157.08597	1468.4
158.51465	1310.7
158.91223	1182.4
158.96429	3945.0
165.79695	1228.4
169.08592	1828.0
173.08127	1093.4
173.44168	1022.9
192.42867	1111.4
197.57936	1106.0
202.95575	1180.3
226.9507	1395.8
229.11386	1061.5
234.33116	1121.8
253.19522	3150.8
255.21143	1122.5
283.24118	1849.8
307.24133	1394.1
325.25375	1570.8
334.28943	1425.3
343.26367	1266.5
358.40396	1053.1
361.2348	3005.3
361.27396	5175.8
362.27682	1784.6
363.21432	1542.8
363.25064	2237.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022W
PEPMASS=361.274038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0103; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022W
SCANS=590
ADDUCT=[M+H]+
EXACTMASS=360.26673759
FORMULA=N/A
SPLASH=splash10-0006-1559000000-dfb873879e673e92b717
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.96095	28.0
93.06812	21.0
94.0722	20.0
95.08322	18.0
97.01013	32.0
111.12315	34.0
114.05585	32.0
123.11366	19.0
135.11095	20.0
137.04979	26.0
137.12495	24.0
141.09132	21.0
147.1187	45.0
149.13379	21.0
159.92397	25.0
160.12065	30.0
161.13008	23.0
163.07713	27.0
165.16611	20.0
175.14938	26.0
175.99525	23.0
176.89262	22.0
179.11069	25.0
181.12569	43.0
193.05989	25.0
195.14101	20.0
201.16449	51.0
203.17978	69.0
212.9559	27.0
214.57933	20.0
215.96727	23.0
217.08798	26.0
222.1586	19.0
233.02821	22.0
237.17908	31.0
240.2312	21.0
243.17627	19.0
249.18095	20.0
258.92453	28.0
261.18365	53.0
282.90643	24.0
283.00049	17.0
283.24088	44.0
283.83496	25.0
287.19977	22.0
292.97699	30.0
295.22464	32.0
302.03992	24.0
307.14124	27.0
307.24243	38.0
310.93997	28.0
313.92883	30.0
323.19962	23.0
325.24881	12.0
327.27814	26.0
331.50409	19.0
341.18295	13.0
341.24597	56.0
343.20093	26.0
343.26181	217.0
344.16681	17.0
344.26324	76.0
345.26572	16.0
346.26752	21.0
355.67407	46.0
357.4996	21.0
359.228	11.0
360.16696	27.0
360.20505	28.0
360.26981	30.0
361.12604	15.0
361.19519	18.0
361.22839	22.0
361.27209	22.0
362.27728	47.0
400.9151	16.0
418.22864	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022X
PEPMASS=361.274054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0102; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022X
SCANS=591
ADDUCT=[M+H]+
EXACTMASS=360.26675377000004
FORMULA=N/A
SPLASH=splash10-0006-0559000000-7e64faf6f5614f4fb6a2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06799	23.0
112.1203	17.0
121.09101	19.0
121.09775	25.0
123.08388	37.0
132.08865	28.0
143.08948	20.0
147.11746	22.0
149.02069	42.0
159.11604	16.0
163.07346	17.0
163.12036	30.0
163.14923	18.0
173.13075	69.0
176.11501	25.0
177.91479	16.0
183.10934	29.0
184.98489	26.0
187.97455	36.0
197.02826	24.0
211.31676	42.0
227.14232	16.0
227.18124	20.0
232.94261	26.0
234.1613	36.0
235.07515	28.0
235.15977	34.0
267.21884	21.0
269.26895	25.0
279.21182	22.0
280.17648	22.0
283.23883	73.0
284.23395	37.0
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292.96509	23.0
301.21869	38.0
307.24051	42.0
310.98178	21.0
322.83417	15.0
325.24954	35.0
328.13779	27.0
331.10104	22.0
333.20102	32.0
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341.25089	20.0
343.20993	22.0
343.26208	250.0
344.26697	92.0
359.19974	20.0
359.24115	19.0
360.31339	21.0
360.88315	11.0
361.14447	18.0
361.27313	24.0
362.05597	16.0
389.08896	18.0
497.13788	18.0
1057.12659	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022Y
PEPMASS=361.274326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.01; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022Y
SCANS=592
ADDUCT=[M+H]+
EXACTMASS=360.26702585000004
FORMULA=N/A
SPLASH=splash10-0006-0439000000-d080e2ae1dd4fc9f1fd1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08453	27.0
91.05433	31.0
105.07181	41.0
107.08311	20.0
108.0895	32.0
109.10018	42.0
117.18233	28.0
119.08721	74.0
121.10252	105.0
131.00066	32.0
133.10278	29.0
135.08244	22.0
135.11833	77.0
136.1198	16.0
143.09151	36.0
145.10345	61.0
149.00749	24.0
149.13441	28.0
152.11053	22.0
159.11772	49.0
161.1344	64.0
161.93628	20.0
162.13609	14.0
163.11508	25.0
163.1541	27.0
169.11722	21.0
172.12248	41.0
173.13295	47.0
175.14847	20.0
176.11278	20.0
177.1284	48.0
177.1667	22.0
178.16727	18.0
180.97643	14.0
181.11928	26.0
185.1328	24.0
186.13321	24.0
189.16452	17.0
193.13423	39.0
201.15906	59.0
203.14302	19.0
209.10413	23.0
213.66505	20.0
215.18762	62.0
216.1489	14.0
224.17502	33.0
233.16881	20.0
235.16791	50.0
236.9854	19.0
239.09885	24.0
242.19489	20.0
244.21695	25.0
245.01956	19.0
249.18027	51.0
258.91196	19.0
259.02466	27.0
261.18964	42.0
263.19742	19.0
264.23871	19.0
265.19257	23.0
270.08566	19.0
272.02502	15.0
272.73383	12.0
273.24414	18.0
275.19931	22.0
276.82123	20.0
278.09021	26.0
281.2287	14.0
283.17145	14.0
283.23566	28.0
285.66547	23.0
291.09778	22.0
295.25366	17.0
300.08075	33.0
302.22424	32.0
303.95731	12.0
305.00909	26.0
305.22443	16.0
307.24356	22.0
308.25415	17.0
316.17627	30.0
316.66037	23.0
319.01422	33.0
319.26221	21.0
320.03143	14.0
323.23212	34.0
325.25281	104.0
326.25461	14.0
335.18573	16.0
336.11777	50.0
337.81079	35.0
341.24884	176.0
343.22491	33.0
343.26559	931.0
344.26431	134.0
345.26456	22.0
346.99152	15.0
359.22165	43.0
359.26776	36.0
360.22284	50.0
360.2724	11.0
361.21649	18.0
361.27585	194.0
362.22876	23.0
362.28644	35.0
363.20746	57.0
363.2616	106.0
380.12988	14.0
381.16748	12.0
427.22354	20.0
464.22876	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000022Z
PEPMASS=361.27457
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0097; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000022Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000022Z
SCANS=593
ADDUCT=[M+H]+
EXACTMASS=360.26726956439603
FORMULA=N/A
SPLASH=splash10-002g-1945000000-67e0f0ced2d744eb9a39
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05276	26.0
81.07111	53.0
83.08401	53.0
93.06713	26.0
105.06653	26.0
107.0872	79.0
121.10147	79.0
133.10194	79.0
135.11554	79.0
145.097	26.0
147.11679	79.0
149.13156	79.0
159.11862	53.0
161.1312	53.0
173.13014	26.0
175.1488	79.0
187.14688	26.0
197.13145	26.0
201.16386	53.0
207.13757	26.0
215.14383	26.0
215.17699	79.0
233.1535	53.0
247.16795	26.0
261.19403	53.0
265.1904	26.0
283.24289	53.0
287.20041	26.0
307.24136	26.0
325.25229	105.0
343.2605	290.0
343.28143	53.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000230
PEPMASS=361.274764
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0095; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000230
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000230
SCANS=594
ADDUCT=[M+H]+
EXACTMASS=360.26746362
FORMULA=N/A
SPLASH=splash10-0006-0569000000-f2e670435626ca6e188f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
92.05983	38.0
95.08387	28.0
97.10044	13.0
103.04279	23.0
109.09882	21.0
123.11356	68.0
133.101	110.0
135.11839	29.0
139.07474	20.0
145.12512	17.0
149.13583	20.0
155.10617	22.0
160.11676	21.0
161.12996	45.0
163.07423	36.0
171.10287	38.0
171.40176	31.0
172.30679	16.0
174.13756	26.0
174.96251	25.0
175.15598	27.0
179.13939	29.0
183.10591	21.0
195.14267	20.0
197.13071	33.0
201.02319	20.0
207.13252	26.0
209.16019	22.0
214.16133	20.0
215.18074	29.0
216.14142	19.0
226.04539	24.0
229.16339	12.0
231.14243	24.0
231.8961	13.0
233.15373	19.0
238.21973	18.0
239.17596	17.0
243.21091	15.0
249.18802	15.0
258.02734	15.0
261.18356	50.0
265.08047	18.0
265.21036	31.0
267.11761	18.0
273.17917	30.0
274.12207	24.0
275.44962	22.0
279.19376	24.0
279.22745	80.0
281.23096	30.0
283.20538	17.0
283.23996	19.0
284.25101	25.0
287.20404	15.0
287.4747	13.0
297.24512	65.0
298.24197	17.0
303.07898	22.0
305.18124	12.0
307.24368	13.0
308.24316	19.0
313.12918	31.0
322.15521	19.0
325.24835	75.0
325.59622	29.0
327.26227	27.0
343.26361	380.0
344.26523	95.0
345.25558	24.0
347.20999	19.0
355.17746	23.0
359.15332	20.0
359.27527	24.0
360.30988	23.0
361.24332	22.0
361.27399	96.0
362.26401	28.0
363.25739	18.0
365.30856	16.0
373.14072	24.0
447.33655	26.0
448.27142	18.0
458.17047	28.0
469.10754	11.0
819.04626	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000231
PEPMASS=361.275107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0092; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000231
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000231
SCANS=595
ADDUCT=[M+H]+
EXACTMASS=360.26780706
FORMULA=N/A
SPLASH=splash10-0006-0449000000-f5f76d269b0b11b68ccb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08167	20.0
97.10323	29.0
107.08536	20.0
109.09956	17.0
110.89385	20.0
119.07906	18.0
123.07924	22.0
130.04764	35.0
133.05185	29.0
133.10097	20.0
135.11632	96.0
135.90393	12.0
145.06207	17.0
145.0995	18.0
146.04045	35.0
147.1169	23.0
148.06453	26.0
149.13458	131.0
150.14328	24.0
156.0023	32.0
156.91669	30.0
157.10126	59.0
159.11781	74.0
160.12053	23.0
162.1019	24.0
163.07405	34.0
163.10251	12.0
163.15024	54.0
164.11815	38.0
164.50772	27.0
165.09346	29.0
165.724	30.0
169.10037	17.0
171.11852	48.0
172.11989	19.0
173.13065	59.0
175.14713	58.0
179.10945	22.0
180.151	27.0
181.12183	38.0
185.12697	39.0
187.1342	14.0
187.15794	35.0
188.15605	40.0
189.15569	22.0
189.27449	30.0
190.59134	21.0
191.10693	25.0
191.14708	20.0
193.12726	44.0
195.14159	22.0
198.13675	14.0
199.05928	22.0
200.08362	49.0
201.12846	20.0
207.13512	41.0
209.01439	20.0
209.0672	19.0
209.13278	23.0
213.1655	19.0
213.22023	25.0
215.14534	39.0
215.18221	19.0
217.15895	24.0
218.16286	18.0
221.03357	29.0
221.15106	31.0
227.16731	30.0
229.19916	59.0
231.1411	24.0
233.11411	19.0
233.1571	55.0
234.1537	24.0
235.15245	23.0
235.17113	39.0
236.5452	12.0
239.97382	27.0
241.18837	23.0
242.97662	27.0
243.06862	15.0
243.20657	29.0
243.80858	20.0
246.97113	23.0
247.17523	70.0
249.17833	30.0
255.17792	30.0
261.17694	14.0
263.18246	24.0
267.17065	57.0
269.65845	25.0
271.20526	111.0
281.19504	24.0
281.23492	72.0
282.21152	23.0
283.21069	23.0
283.24152	56.0
284.25629	38.0
287.00259	24.0
287.20184	49.0
289.21313	31.0
295.21582	24.0
295.24753	16.0
297.23813	25.0
299.2363	16.0
301.21466	25.0
305.03262	21.0
305.22742	26.0
305.31619	27.0
307.24338	39.0
311.23697	23.0
313.15384	14.0
313.23965	18.0
313.25732	36.0
314.02621	12.0
314.26401	51.0
317.11346	27.0
318.53894	43.0
323.1875	21.0
323.2337	159.0
324.24252	23.0
324.60416	11.0
325.19302	18.0
325.25323	194.0
327.26141	17.0
341.16254	18.0
341.24554	440.0
342.18576	20.0
342.24612	228.0
343.26324	852.0
344.26163	140.0
356.73193	20.0
358.49634	15.0
359.17145	39.0
359.22766	153.0
359.2587	305.0
359.60718	40.0
360.1843	26.0
360.22906	21.0
360.26205	32.0
360.31165	19.0
361.26913	120.0
362.18369	30.0
362.28546	30.0
363.22769	35.0
363.31564	15.0
384.33615	22.0
385.19467	20.0
463.23938	31.0
568.33575	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000232
PEPMASS=361.275235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0091; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000232
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000232
SCANS=596
ADDUCT=[M+H]+
EXACTMASS=360.26793545000004
FORMULA=N/A
SPLASH=splash10-0006-0539000000-72b66954f7bc57a2f9b6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.0779	27.0
95.08421	19.0
106.04889	19.0
109.10062	16.0
121.10224	23.0
128.45265	41.0
131.07762	23.0
133.10059	54.0
136.12737	25.0
140.68953	41.0
147.11673	66.0
148.12169	17.0
149.12904	105.0
151.11449	17.0
154.09584	21.0
161.12546	45.0
162.13255	31.0
163.11748	35.0
167.01956	21.0
168.98308	17.0
173.1315	40.0
179.1076	31.0
181.12025	50.0
183.06999	44.0
187.14919	34.0
188.15042	18.0
188.5746	25.0
189.16869	16.0
193.11516	24.0
195.10974	17.0
199.14941	25.0
201.16231	16.0
202.10643	21.0
208.05536	17.0
208.99554	20.0
211.14993	12.0
213.1405	20.0
213.16544	15.0
214.1619	21.0
217.19435	20.0
219.01834	18.0
221.15372	20.0
222.15834	18.0
233.15498	28.0
245.10907	26.0
248.17014	25.0
255.20322	17.0
259.16934	19.0
260.20065	25.0
261.15271	34.0
261.17245	32.0
261.95303	16.0
265.16092	23.0
266.20096	21.0
281.23199	55.0
283.24271	61.0
285.47519	36.0
301.15942	26.0
307.24286	47.0
311.44589	23.0
313.25165	16.0
315.27444	21.0
321.12637	30.0
322.98499	20.0
323.23157	19.0
325.20248	21.0
325.25464	61.0
326.25128	22.0
327.25497	16.0
329.15219	29.0
341.24445	29.0
342.25031	15.0
343.26324	452.0
344.22015	13.0
344.26288	152.0
348.94672	23.0
359.22617	35.0
359.2605	57.0
360.31134	24.0
361.27182	175.0
362.29712	56.0
363.26038	28.0
363.36954	19.0
365.12741	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000233
PEPMASS=361.275622
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -18.0087; sirius atomic difference: -6C, -2H, 4N; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000233
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000233
SCANS=597
ADDUCT=[M+H]+
EXACTMASS=360.26832181000003
FORMULA=N/A
SPLASH=splash10-0006-0549000000-b08b8668dc1ca3a9cd93
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.10242	24.0
88.99113	26.0
95.08896	22.0
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107.08595	19.0
109.10077	64.0
119.08935	18.0
121.09906	69.0
133.10249	42.0
135.11569	42.0
135.12689	47.0
149.13892	23.0
153.09047	29.0
157.2627	24.0
159.07265	17.0
159.11629	24.0
161.13394	27.0
163.08531	34.0
163.1123	13.0
164.15373	17.0
173.12726	23.0
174.13701	28.0
175.15245	59.0
176.10721	27.0
177.15701	25.0
179.14981	14.0
185.12323	26.0
186.842	33.0
189.17004	28.0
194.85616	18.0
201.13177	17.0
203.18433	39.0
215.17876	50.0
217.15971	20.0
221.03035	20.0
221.15346	21.0
233.15569	40.0
238.03296	20.0
245.19202	24.0
247.16711	42.0
248.16957	12.0
249.18398	71.0
250.00667	24.0
269.00848	20.0
283.23721	35.0
284.5918	27.0
284.98523	18.0
287.09531	17.0
294.95868	11.0
298.91742	27.0
302.27069	30.0
307.23743	20.0
311.95001	35.0
320.98737	25.0
323.24597	24.0
324.24481	22.0
324.96304	20.0
325.25369	74.0
326.25409	29.0
327.25735	12.0
328.6524	34.0
336.98541	15.0
338.00458	30.0
338.91898	20.0
342.12827	32.0
343.2309	32.0
343.2648	350.0
344.22781	17.0
344.27719	141.0
345.26801	34.0
354.9794	21.0
355.10199	32.0
360.22076	24.0
360.31839	20.0
361.23755	14.0
362.18179	24.0
362.25708	33.0
369.14764	13.0
371.87659	17.0
800.95215	71.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000234
PEPMASS=367.29941
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -11.9849; sirius atomic difference: 3C, -3O; buddy atomic difference: 3C, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000234
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000234
SCANS=598
ADDUCT=[M+H]+
EXACTMASS=366.29210957809
FORMULA=N/A
SPLASH=splash10-066r-2943000000-21a8259e435710d1f131
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.75479	1483.0
54.97276	1477.6
55.01826	1996.5
55.05466	20853.8
57.03382	2686.5
57.07034	12154.2
59.04944	2433.5
62.94692	1422.3
67.05441	15514.5
67.25462	1617.9
69.07011	29754.2
69.18085	1738.9
71.04944	5415.6
71.08567	6696.0
79.05429	11091.7
81.06994	65898.6
83.08555	28524.9
83.1395	1965.5
85.06474	10515.4
85.10119	3043.6
91.05412	12996.1
93.06976	35918.5
95.04913	4891.4
95.0854	103480.8
97.06503	9769.3
97.1011	19048.8
99.08035	4348.2
105.06973	42378.2
107.08536	68279.7
109.06506	4422.4
109.10103	82026.7
111.04359	2756.6
111.08005	10061.3
111.11684	5440.8
117.06966	6710.0
119.08536	41270.8
121.06523	2814.1
121.10096	58211.8
121.10923	3576.0
122.08106	1907.9
123.08013	9658.9
123.11647	44082.8
125.09579	24293.1
125.13274	2828.3
128.33737	2179.1
128.38893	2267.8
129.06981	7970.2
131.08531	22595.7
133.10094	49352.1
135.08015	3398.3
135.11642	34135.7
137.09596	6026.4
137.13249	18087.3
139.11153	4547.2
141.0697	2630.7
143.08531	27072.6
145.06419	2097.8
145.10103	43107.1
147.08009	4333.4
147.11649	43171.4
149.09621	9336.0
149.13237	31760.3
151.1116	5806.2
151.14749	16087.3
153.12773	2475.4
155.08542	8302.2
156.09308	4459.2
157.10095	45717.5
159.07971	2980.6
159.11664	59101.0
159.12944	3576.8
161.09587	6608.5
161.13223	21279.1
163.11162	5286.2
163.14787	36153.3
165.12752	8842.3
165.16364	5200.9
169.10091	28404.8
171.1165	72841.9
173.09595	3824.3
173.13226	42919.4
175.11169	8573.7
175.14792	41433.8
177.12784	14343.4
177.1635	80031.0
179.14304	2535.1
182.10968	2950.2
183.11641	22086.1
185.1322	41831.2
187.11159	8032.9
187.14769	32072.9
189.12691	15735.4
189.16347	34201.5
191.14275	33366.1
191.17892	17975.2
193.15816	4480.1
195.11673	6680.8
196.12433	2633.9
197.132	28775.9
197.20157	4141.1
199.11119	2988.6
199.14767	32982.2
201.09047	3600.0
201.12706	27416.3
201.1633	33619.8
203.1427	15463.0
203.17903	25656.3
205.15878	8761.7
205.19487	3925.2
209.13232	7073.1
209.97745	2293.8
211.1472	25301.1
211.16367	2123.7
213.16333	18870.9
215.10789	19114.9
215.14275	73527.4
215.17813	25665.0
217.15871	7635.1
217.19499	7872.2
223.14792	9074.0
225.16345	13346.9
227.14288	5296.0
227.1785	16676.6
229.12312	3858.1
229.1586	48721.7
229.19389	21816.2
231.17345	5565.8
231.21078	4607.0
237.16391	9332.5
239.1792	12586.6
241.15839	3848.5
241.19383	12686.8
243.17418	18397.8
243.21127	21422.8
243.23553	3226.9
245.18939	4536.8
251.17976	7570.6
253.1946	12358.5
255.17462	4657.0
255.21062	10438.9
257.19016	19739.7
257.22556	4622.0
265.19577	11866.4
267.2106	8258.6
269.18857	9129.3
269.22656	4431.7
271.20532	6613.0
279.20993	14253.2
281.22583	8369.7
281.25656	3772.3
283.20551	16352.9
283.24191	11894.2
285.21979	3733.3
293.22604	8800.2
295.24176	2574.6
297.22031	15899.6
299.23776	2115.2
305.2272	2190.9
307.24243	9549.8
309.22412	3500.5
309.25769	9774.3
310.23105	2064.4
311.2373	7205.3
321.22513	3150.7
321.25595	12419.3
323.23816	4669.3
323.27234	15808.5
325.25339	13905.1
331.26328	6267.4
339.26938	8272.0
349.24936	3991.6
349.28925	65968.8
367.1875	5405.2
367.26321	27994.0
367.29999	313628.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000235
PEPMASS=371.257708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -8.0266; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF; spectral match to CCMSLIB00005465142, "(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000235
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000235
SCANS=599
ADDUCT=[M+H]+
EXACTMASS=370.250407668648
FORMULA=N/A
SPLASH=splash10-0kmj-1946000000-ef89c532a9fe852d1c20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0549	5553.0
67.0549	5417.1
69.07063	3728.3
71.0133	2478.0
76.86968	1558.1
79.05486	5531.9
80.34528	1865.8
81.07044	20022.8
83.04976	2349.1
83.08597	5932.0
85.06519	4842.5
86.09664	3298.5
86.57125	1621.0
89.02367	3977.2
89.38609	1756.5
91.05436	4142.8
93.07036	12284.5
95.08599	27730.4
99.04446	3286.5
101.0601	4116.9
105.07008	14030.0
107.04964	2036.3
107.08584	22231.2
109.10148	17634.1
111.08044	2373.2
115.34451	1915.9
117.07007	5870.7
119.0859	14158.1
121.06514	2446.8
121.1013	14623.5
123.08044	7207.0
123.117	6766.8
125.0962	2846.4
131.08542	13752.4
133.10107	24112.9
135.08035	2857.5
135.11693	14301.0
137.09581	3759.7
143.08553	9032.8
145.10098	24484.7
147.08052	2237.2
147.11667	27018.6
149.09602	4603.3
149.1324	8971.2
151.07498	3009.2
151.11113	3833.2
153.09142	3924.6
155.08508	5203.9
157.10117	21446.0
159.1167	38532.4
161.09547	5701.7
161.13243	19640.8
163.11168	6727.9
163.14825	3774.6
167.10661	6425.0
169.0856	11882.3
169.10074	5783.4
171.11671	10948.8
173.09517	1855.7
173.13255	23389.4
175.11153	8804.6
175.14761	11674.0
176.11287	1836.4
177.12711	4738.3
179.10641	10332.1
183.10281	2185.7
183.1161	10746.1
185.13235	14312.3
187.10983	2080.5
187.14787	9559.0
189.12646	2950.2
189.16347	2796.9
191.10643	4382.4
191.14381	2617.1
193.12177	4580.7
195.11711	4643.0
195.1371	2827.9
197.13214	15138.8
199.14798	16426.6
199.99731	1988.3
201.16356	10825.7
203.14258	2987.0
205.1235	2663.9
207.1378	3231.0
209.13297	8135.7
211.14798	22726.2
213.12737	2438.4
213.16391	9747.3
215.14281	5733.3
217.15918	2238.6
219.13744	2232.0
221.13298	3084.4
223.14803	4446.4
225.16316	9239.8
227.14284	5364.7
227.17758	2468.8
229.15834	7700.7
235.14948	3282.0
237.16382	4871.4
239.17911	6160.2
241.1584	2710.0
243.13678	3010.9
243.17346	2577.1
245.15324	5391.3
251.17966	3122.3
252.18697	10907.3
253.15755	3856.7
253.19444	23463.6
254.20016	2573.0
255.17619	4903.4
255.21014	35340.7
256.21335	3573.5
259.16891	2016.5
261.16391	2975.0
265.15796	2403.5
269.18936	4640.1
270.19727	19123.3
271.16953	2934.8
271.2052	5342.1
275.18066	3054.5
279.17517	3842.1
283.21313	2173.4
283.24158	12496.9
293.19077	2711.1
293.22571	8825.9
297.18494	4499.9
307.24197	8302.7
311.19952	5385.3
311.2366	12790.6
313.21469	2643.9
317.22488	8402.2
325.21783	2456.7
325.2518	8760.1
335.23605	41001.0
336.2395	4148.4
341.24615	4480.5
352.23727	2746.4
353.24695	122926.2
354.2504	14066.7
370.24084	3376.7
371.18625	27457.6
371.25784	119116.5
372.18423	3053.6
372.26071	18404.9
377.53131	2061.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000236
PEPMASS=371.257045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -8.0273; sirius atomic difference: 1C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000236
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000236
SCANS=600
ADDUCT=[M+H]+
EXACTMASS=370.249744537937
FORMULA=N/A
SPLASH=splash10-00di-2944000000-22c1b9396ae38d933873
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.57787	29261.8
55.05497	48023.6
55.79486	27078.5
60.52989	27561.8
61.56329	28601.1
67.05469	127796.2
69.03403	135765.4
77.36744	29259.6
77.39987	31805.2
79.05446	59725.0
81.07038	437515.7
83.08141	38452.8
83.08598	717220.2
92.66022	53052.0
93.07021	217045.8
95.08582	447931.4
101.05982	40978.5
105.06984	233515.3
107.08561	466507.0
109.06487	49085.2
109.10134	495284.7
115.03909	64853.4
119.08548	270919.9
119.20565	33444.2
121.10116	813356.2
121.34106	37103.8
123.1168	205742.2
129.05469	50722.2
129.77484	29693.7
131.08539	181751.3
133.10126	288101.1
135.11674	551584.0
137.13229	42909.1
143.08559	41653.9
145.10101	277945.5
147.11656	653751.4
149.13239	579107.4
153.08998	35645.1
155.07002	431857.4
157.10043	39038.2
159.11659	372381.8
161.13213	699930.5
163.14822	345303.8
169.08585	154506.3
169.10016	35687.9
171.11659	156869.3
173.13243	293117.0
175.14764	598492.2
177.0912	131760.0
185.13313	235700.8
187.14795	236189.9
189.09042	64271.8
189.16373	133559.6
191.10678	372611.8
195.10152	63619.3
197.1321	141451.4
199.14763	274558.2
201.16368	468249.3
203.17891	178667.2
205.12334	42767.0
207.10088	57016.6
209.11667	154441.5
211.14926	45595.6
213.16336	401578.0
215.14276	50201.2
215.17944	372556.8
218.0883	30890.6
221.11732	73155.1
223.13211	45788.3
225.16333	132744.4
227.17889	468153.5
229.1951	207834.8
241.19478	177499.4
243.13799	300205.4
243.17337	75374.1
253.19461	46335.3
254.20262	44666.3
255.21152	71515.6
257.15298	77312.2
257.22641	74719.7
261.14798	377366.4
263.16272	56872.1
271.16925	68107.3
275.16321	173713.2
281.22754	64190.3
283.24124	755423.7
289.17905	441164.6
295.5451	37380.9
303.19553	164068.7
307.24179	425154.6
315.19556	62594.9
325.25024	385655.1
335.23654	163355.4
353.24689	571578.4
371.20856	52780.6
371.25735	3147852.0
372.25815	133248.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000237
PEPMASS=371.257584
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -8.0267; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000237
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000237
SCANS=601
ADDUCT=[M+H]+
EXACTMASS=370.25028368
FORMULA=N/A
SPLASH=splash10-0a4i-0659000000-45d8bd2036fbacbd6762
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03722	29.0
81.07012	19.0
95.08733	20.0
99.0433	23.0
105.06904	26.0
113.06152	27.0
119.08631	79.0
120.09142	22.0
121.09924	88.0
122.01969	23.0
122.53146	21.0
128.06206	46.0
131.08391	63.0
132.05775	22.0
133.10272	163.0
135.08076	36.0
135.11446	66.0
136.11116	18.0
140.04968	16.0
143.08339	39.0
145.09976	420.0
146.10657	65.0
147.11104	47.0
148.118	29.0
149.13084	105.0
151.10843	28.0
152.11633	18.0
152.61417	38.0
155.08333	29.0
157.10791	18.0
159.11813	227.0
160.11992	40.0
161.12811	17.0
163.10591	35.0
165.09398	20.0
167.08754	35.0
169.09975	52.0
169.11688	30.0
170.10094	23.0
173.13277	24.0
175.10696	55.0
179.11227	30.0
181.09923	38.0
183.11615	70.0
184.12282	53.0
185.09203	47.0
185.13101	55.0
187.15172	65.0
189.1291	64.0
197.1264	43.0
198.14153	19.0
199.14777	111.0
200.14764	24.0
200.16649	41.0
201.16687	115.0
203.10374	27.0
203.1758	29.0
205.11745	23.0
207.14369	22.0
211.14751	24.0
213.16119	69.0
214.16513	24.0
215.18037	262.0
216.18707	30.0
217.15817	32.0
221.15535	24.0
223.1496	73.0
225.16385	36.0
227.14418	88.0
229.15553	56.0
230.19118	18.0
230.99893	33.0
231.17702	71.0
233.15807	21.0
236.14772	26.0
237.16373	42.0
239.13977	26.0
241.16003	42.0
241.1875	20.0
243.12021	20.0
243.16748	47.0
245.15163	47.0
245.19427	31.0
247.16273	54.0
250.18494	25.0
251.17915	23.0
253.19638	16.0
255.17108	47.0
255.21416	28.0
259.17426	57.0
261.17368	19.0
266.20303	19.0
267.16449	26.0
269.12836	19.0
271.1748	16.0
271.19675	37.0
273.17212	22.0
274.07812	20.0
279.22229	20.0
283.19955	23.0
283.23862	31.0
285.18088	16.0
290.92725	19.0
293.22098	74.0
294.22934	32.0
295.20679	16.0
297.18073	23.0
297.22025	24.0
297.46689	39.0
297.9949	22.0
307.24393	22.0
309.25891	523.0
310.26044	53.0
311.23187	46.0
314.19919	32.0
314.76096	16.0
316.10843	32.0
319.24075	171.0
321.51587	19.0
325.25244	360.0
326.19833	24.0
326.26303	22.0
327.26404	35.0
333.22952	20.0
335.19937	22.0
335.23923	121.0
336.23651	21.0
337.17981	22.0
337.25317	207.0
338.25955	44.0
340.13431	27.0
340.26105	18.0
344.27448	33.0
348.50388	65.0
352.84503	17.0
353.25027	138.0
353.56018	36.0
354.2515	49.0
355.22263	42.0
355.26038	569.0
356.25424	29.0
358.00473	31.0
360.19223	28.0
361.26645	20.0
369.16852	19.0
369.23874	54.0
369.30438	28.0
369.35034	26.0
370.39462	21.0
370.68756	36.0
371.25436	223.0
371.36844	31.0
372.25662	77.0
373.27094	255.0
374.23312	30.0
374.28046	20.0
569.32788	33.0
613.34155	19.0
722.44641	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000238
PEPMASS=371.258305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -8.026; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF; spectral match to CCMSLIB00005465142, "(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000238
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000238
SCANS=602
ADDUCT=[M+H]+
EXACTMASS=370.251004757935
FORMULA=N/A
SPLASH=splash10-0kk9-2954000000-b1a4f3719952f4a7b2ed
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01825	2017.3
55.05471	30828.9
57.0703	2717.6
60.04464	1316.5
61.02879	1770.9
61.92606	1083.2
67.0546	15592.5
69.03371	1588.5
69.07008	11444.1
70.06529	5079.6
71.01302	2149.4
71.04938	6259.3
71.08572	2442.7
72.04458	1310.2
72.08099	9302.2
73.04704	2131.6
79.05423	9734.7
81.03387	1319.3
81.06998	50318.2
81.07451	2571.6
82.07325	2312.4
83.04916	6851.1
83.0856	56094.8
84.08084	7488.9
85.06501	9170.3
86.09644	7574.5
87.04414	2067.4
87.40155	1105.3
89.02316	3059.7
91.05424	10915.0
91.05811	2412.2
93.06984	28246.6
94.07298	1297.5
95.04895	7505.5
95.0855	81638.8
96.04467	1486.7
96.08868	6917.3
97.06504	11681.2
97.10105	6467.0
98.09604	1340.4
99.04401	13276.0
99.08035	7933.5
101.05975	14130.8
105.06982	27620.6
106.07282	1664.5
107.04916	9787.9
107.08547	58761.3
108.08101	2836.3
108.08874	6245.5
109.0648	9993.7
109.10133	34093.1
110.10419	2604.7
111.04398	9918.6
111.0805	11788.4
111.11699	1567.5
113.05935	4681.6
113.09618	5536.3
115.03741	1962.2
115.07507	2416.9
116.07093	1374.0
117.06952	5903.7
119.08549	35916.5
120.08897	4770.1
121.06473	8402.7
121.10107	51796.4
122.0689	1531.7
122.10425	6221.1
123.08035	20926.3
123.11654	11957.9
124.07607	2042.5
124.08663	8753.5
125.05971	5875.4
125.09595	8332.5
126.09122	131016.6
127.03847	2429.5
127.07507	6309.7
128.04666	1304.6
129.05464	11572.3
129.06961	6142.8
131.08531	22372.4
132.0887	2007.7
133.06444	1657.2
133.10109	38284.2
134.10463	5126.7
135.08035	12366.2
135.11664	24337.9
136.12004	1758.2
137.05965	2816.9
137.09587	10089.5
138.09933	1730.5
139.07513	10124.4
139.11174	8254.8
141.09087	9950.8
143.07066	4479.6
143.08574	16035.4
144.09001	1683.9
144.10152	4989.7
145.06528	1890.8
145.10103	43246.1
146.10451	5554.0
147.06493	6109.9
147.08043	6356.3
147.11673	40303.0
148.12032	5790.3
149.09584	15487.9
149.13277	14703.0
150.0903	1891.2
151.07526	7816.8
151.11157	8477.5
153.05405	1909.7
153.09077	7843.9
153.12856	1706.7
155.07065	3033.8
155.08545	13196.5
157.10103	34192.6
158.10449	2840.5
159.06558	1869.9
159.08035	5333.4
159.11682	53665.1
160.1205	8140.1
161.09619	12449.5
161.13245	34608.1
162.13599	5749.3
163.075	2543.4
163.11137	12531.9
163.14891	4390.5
164.11473	1910.1
165.09097	7070.4
165.12784	1505.6
166.08565	5409.4
167.07021	6056.2
167.10655	74100.9
168.10037	3856.0
169.08574	26712.3
169.10088	14761.4
171.08	2040.5
171.11679	26093.3
172.12024	2486.8
173.09615	3097.0
173.13246	35918.3
174.13547	3217.6
175.075	2004.4
175.1113	14344.3
175.14789	12823.5
177.09093	2820.6
177.12691	9967.9
179.06972	2532.2
179.10641	27018.6
181.10104	2838.5
181.12193	8438.4
183.10204	2718.2
183.1165	20026.1
185.09584	2008.9
185.13242	24886.4
186.13612	2072.2
187.07549	2243.0
187.11154	7476.7
187.14818	13548.9
188.15436	1293.8
189.09187	1954.6
189.12717	8245.1
189.16402	5763.1
191.10678	9387.7
191.14333	5199.0
193.12288	11054.7
194.11771	2010.1
195.11691	6331.9
195.13737	2615.4
196.13222	5864.6
197.11644	2462.3
197.13239	26102.4
198.13541	3270.3
199.11101	1688.0
199.14795	25839.7
200.15201	2316.1
201.127	2805.6
201.16377	17933.9
203.10672	3284.4
203.14229	4526.8
205.12184	9869.4
207.11852	1515.3
207.13779	5796.2
209.11534	2750.9
209.13409	9536.4
209.15126	1834.1
210.13756	2409.1
211.14793	50357.3
212.12791	24015.6
212.15167	13808.7
213.13495	11536.0
213.16344	19768.9
214.14328	7951.1
214.16615	2192.9
215.14334	10867.0
215.17926	6660.6
216.14624	1469.5
217.12207	6697.0
217.15825	2734.8
219.1385	7888.7
221.13387	1776.4
221.15347	7723.1
223.14771	8210.4
225.12845	1959.8
225.1637	16498.3
226.1673	2148.8
227.11028	1794.3
227.14273	7293.1
227.17972	11509.8
228.14572	1538.2
229.15927	12753.8
229.19463	33494.9
230.19827	8266.8
231.17416	2863.0
233.15276	3063.3
235.14793	6627.4
237.16318	8720.7
238.16884	1944.5
239.14407	3742.0
239.17946	11433.7
240.18414	2699.2
241.15842	6578.2
241.19485	2750.0
243.13782	5819.5
243.17442	7136.1
243.20958	2195.5
244.08238	1401.2
244.17723	1943.5
245.15382	11100.6
247.16901	8877.8
249.16341	8352.3
251.17905	6197.7
252.18643	16118.4
253.15971	9163.1
253.19431	37828.6
254.16058	1764.8
254.19777	9765.1
255.13756	2008.9
255.17413	7534.7
255.2106	43476.7
256.21292	9680.1
257.15302	7420.9
257.18967	11424.7
258.15784	1546.8
258.19333	4485.1
259.16922	7295.1
261.18484	6707.0
267.17249	6404.5
269.18878	6037.0
270.19653	8787.7
271.16888	13693.9
271.2041	20858.8
272.17325	1775.2
272.20786	6047.4
273.151	1670.5
273.18478	18379.8
274.18771	2308.0
275.17419	3263.0
275.20029	82278.9
276.20312	20594.9
277.20145	1843.3
279.17728	4047.4
283.16788	2753.5
283.20898	1539.5
283.24164	8780.5
285.00836	5945.2
285.18369	6381.7
287.198	2907.9
289.17886	22890.6
289.21518	7658.8
290.18118	2457.7
291.19135	9837.3
293.18869	5181.6
293.22485	12114.7
294.2294	3203.3
297.18317	2781.1
299.16519	2810.5
299.19922	21812.2
299.69006	2904.3
300.20157	3128.7
301.14368	2285.1
301.17752	1897.1
301.21399	2283.9
302.17548	2262.2
307.18918	35629.8
307.24203	4912.2
308.19241	5307.9
311.1991	9243.5
311.23569	9647.6
312.20386	2528.1
312.2377	2127.4
317.14053	1652.9
317.17484	5326.9
317.2131	21071.0
318.21387	2568.6
319.18997	5189.8
320.69659	1942.9
323.23456	4994.1
325.21799	1494.1
325.25204	8778.4
330.20486	1839.3
334.20563	1717.5
335.18512	14825.4
335.23572	43918.9
336.23941	8212.4
337.16498	2283.9
337.20175	7612.1
338.70776	11522.3
339.20938	9474.7
340.17578	2517.7
341.24442	5914.8
342.25107	1951.8
343.26343	2517.7
352.23663	2498.6
353.17639	5761.9
353.24753	160583.5
354.25165	47953.1
361.2352	1596.7
361.73776	1853.3
370.18265	3106.4
370.22491	38538.1
371.18909	53945.0
371.25598	148641.3
372.20483	12951.5
372.26004	43265.3
372.34247	4500.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000239
PEPMASS=371.258382
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -8.0259; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000239
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000239
SCANS=603
ADDUCT=[M+H]+
EXACTMASS=370.251082428131
FORMULA=N/A
SPLASH=splash10-0fk9-3935000000-8947f3afee56a32d8f15
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.01527	1582.5
50.0156	2711.0
50.01594	2979.6
50.01627	2145.7
50.01661	892.2
53.03819	1491.8
53.03856	4088.3
53.03892	9601.3
53.03929	12857.5
53.03965	9658.2
53.04002	4988.5
53.04039	2160.5
53.04076	904.7
55.01717	534.1
55.01756	2415.4
55.01795	5606.9
55.01834	12888.4
55.01872	13034.4
55.01911	7982.9
55.0195	3201.4
55.01988	1517.1
55.05222	220.6
55.0526	3119.3
55.05299	3211.0
55.05338	5450.3
55.05376	11267.6
55.05415	29122.8
55.05454	55717.6
55.05493	83741.1
55.05532	82705.4
55.0557	51927.6
55.05609	23132.2
55.05648	2369.8
56.04886	1781.5
56.04926	4125.0
56.04966	6606.1
56.05006	11822.7
56.05045	8654.9
56.05085	4070.0
56.05125	1754.9
57.03297	1320.7
57.03338	3247.5
57.03379	5231.1
57.0342	5989.7
57.03461	4980.6
57.03502	2941.9
57.03543	1186.0
57.06894	1040.1
57.06934	2969.3
57.06975	9082.4
57.07016	14213.9
57.07057	15851.7
57.07098	10989.2
57.07139	5526.0
57.0718	695.1
58.07302	1369.6
58.07344	2418.9
58.07386	2873.1
58.07428	2337.8
58.0747	1159.2
59.04829	636.3
59.04873	2277.4
59.04916	4964.4
59.04959	7255.9
59.05002	9766.1
59.05045	5484.4
59.05088	3027.4
59.05131	1350.7
61.01025	1205.7
61.0107	2486.6
61.01115	3234.7
61.0116	2940.4
61.01205	1850.5
65.03836	1833.9
65.03886	3087.0
65.03935	3335.3
65.03986	2386.4
65.04035	980.2
67.05185	1307.4
67.05237	3582.3
67.05289	7639.0
67.05341	18636.4
67.05393	49803.4
67.05445	85375.7
67.05497	112830.9
67.0555	89580.1
67.05602	51903.3
67.05653	15380.2
67.05705	437.2
68.0488	1164.6
68.04933	2841.7
68.04987	4223.2
68.0504	4304.1
68.05093	3020.7
68.05146	1391.9
68.38789	1473.1
68.38843	2646.6
68.38896	5054.5
68.3895	12870.0
68.39004	25129.3
68.39057	38281.1
68.39111	38031.1
68.39165	23559.8
68.39218	9975.2
68.39272	205.8
69.0319	982.7
69.03244	2363.0
69.03299	7047.0
69.03353	12496.9
69.03407	16119.8
69.03462	11868.6
69.03516	6253.8
69.03571	950.4
69.06751	1596.4
69.06806	3345.9
69.0686	7105.8
69.06915	18570.9
69.06969	41814.2
69.07024	67676.8
69.07078	77926.9
69.07133	54287.6
69.07187	28269.9
69.07242	5680.6
70.06229	802.8
70.06284	2344.4
70.0634	2741.9
70.06396	7480.4
70.06451	20196.8
70.06506	38518.9
70.06562	57847.0
70.06618	56648.0
70.06673	35643.6
70.06729	15887.2
70.06785	2134.1
71.01144	1239.0
71.01201	3308.4
71.01257	7760.4
71.01314	11447.5
71.01371	10070.4
71.01427	4839.5
71.01485	2151.9
71.01541	701.4
71.04754	1227.0
71.04811	3416.3
71.04868	9476.5
71.04925	17466.5
71.04981	25070.8
71.05038	22455.2
71.05095	13257.4
71.05151	4643.3
71.08413	554.6
71.0847	2250.1
71.08527	4904.7
71.08584	7003.0
71.0864	9390.3
71.08698	5095.3
71.08754	2580.5
71.08811	1032.2
72.07941	1854.3
72.07999	6119.6
72.08057	11915.2
72.08115	17622.1
72.08173	16544.7
72.08231	10065.8
72.08289	4001.3
72.08347	81.1
73.02703	738.6
73.02763	2291.4
73.02821	4171.5
73.02881	5180.5
73.0294	4560.2
73.02999	2778.8
73.03058	1068.3
73.04506	1296.8
73.04565	3318.9
73.04624	9406.2
73.04684	17237.7
73.04742	24430.6
73.04802	21076.1
73.04861	12209.5
73.0492	3917.8
73.06374	1152.6
73.06433	2726.8
73.06492	3939.0
73.06551	3888.5
73.06611	2635.2
73.0667	1148.2
77.03831	1527.3
77.03896	2787.5
77.0396	3154.3
77.04024	2308.2
77.04088	917.6
78.04584	1886.9
78.04649	2968.4
78.04715	3279.7
78.04781	2508.8
78.04845	1184.9
79.04993	2700.3
79.0506	2008.3
79.05145	3320.5
79.05212	6306.1
79.05278	16679.6
79.05345	47960.4
79.05412	84665.7
79.05478	115525.2
79.05545	95508.1
79.05611	56286.2
79.05678	19203.4
79.05745	2270.6
81.03129	826.5
81.03198	2220.6
81.03268	4288.4
81.03336	6210.1
81.03406	6771.7
81.03475	5471.5
81.03544	3152.6
81.03613	1322.6
81.06609	2026.9
81.06678	6287.0
81.06747	10583.9
81.06816	23600.2
81.06886	66692.3
81.06955	130498.7
81.07024	197629.7
81.07093	193859.4
81.07162	122549.7
81.07232	55877.1
81.07301	10966.8
82.06342	1747.0
82.06412	4071.7
82.06483	8168.4
82.06553	11013.3
82.06624	6344.3
82.06694	3655.5
82.06764	1342.4
83.0466	1393.2
83.04733	3758.5
83.04804	12170.1
83.04876	24513.1
83.04948	37660.1
83.05019	37043.6
83.05091	23236.3
83.05163	10358.2
83.05235	1776.8
83.05936	1825.2
83.06008	3288.9
83.0608	3986.5
83.06152	3486.5
83.06223	2203.4
83.06296	924.7
83.08188	1903.3
83.0826	2218.2
83.08331	2426.6
83.08403	5941.8
83.08475	16305.3
83.08547	28106.8
83.08619	37237.2
83.08691	29756.1
83.08762	17214.0
83.08834	4985.8
83.08906	51.0
84.04359	1220.7
84.04432	2690.6
84.04505	3495.2
84.04578	3027.7
84.04652	1721.3
84.07817	1960.8
84.0789	4046.1
84.07963	11571.9
84.08036	23608.3
84.08109	36364.7
84.08183	37166.4
84.08256	23795.9
84.08329	11076.2
84.08401	1647.1
85.02608	753.2
85.02682	2252.1
85.02757	5847.0
85.02831	10245.9
85.02905	11903.4
85.0298	8215.4
85.03054	3297.4
85.03129	1137.3
85.06204	1726.1
85.06279	3397.4
85.06353	10326.3
85.06428	21966.1
85.06502	34456.4
85.06577	35625.5
85.06651	22767.2
85.06725	10339.3
85.06799	1357.2
86.05845	761.4
86.0592	2234.3
86.05996	3881.4
86.06071	4669.3
86.06148	4062.8
86.06223	2537.2
86.06299	1069.3
86.09353	1927.7
86.09428	4781.1
86.09504	13899.6
86.0958	29975.1
86.09656	47500.0
86.09731	51822.2
86.09807	34933.3
86.09883	17507.3
86.09959	3476.9
87.04269	1753.2
87.04346	3792.0
87.04423	5375.5
87.045	5393.9
87.04577	3853.5
87.04654	1870.6
87.09894	1391.8
87.09971	2705.0
87.10048	3271.9
87.10125	2657.8
87.10202	1366.1
89.02109	1062.6
89.02188	3024.5
89.02267	5539.3
89.02348	7093.0
89.02427	6530.4
89.02507	4246.3
89.02586	1875.0
89.05635	1590.5
89.05714	2268.1
89.05795	6554.0
89.05874	17596.6
89.05954	29933.0
89.06033	37738.9
89.06113	28118.8
89.06193	15540.4
89.06273	4037.6
89.06352	118.8
91.05205	3427.5
91.05287	28806.6
91.0537	56848.0
91.05452	77042.2
91.05534	57976.6
91.05617	33565.9
91.05699	20147.9
91.05782	35747.3
91.05864	37012.8
91.05946	15609.2
93.06489	2000.4
93.06574	5037.9
93.0666	7909.7
93.06744	19333.3
93.0683	59190.6
93.06915	118865.6
93.07	182334.7
93.07085	180596.1
93.0717	114734.3
93.07256	53011.7
93.07341	11150.6
93.07426	972.2
94.0637	1094.6
94.06457	2313.7
94.06543	2941.5
94.06629	2523.7
94.06716	1466.3
94.07149	1553.2
94.07235	3407.3
94.07322	5137.3
94.07408	5485.4
94.07495	4114.8
94.07581	2055.1
95.04563	1955.3
95.04651	4453.7
95.04739	13673.8
95.04826	28319.0
95.04915	43845.2
95.05003	45029.7
95.0509	29212.2
95.05178	13811.9
95.05266	2780.0
95.05777	1245.9
95.05865	2723.0
95.05952	4145.5
95.06041	4798.1
95.06129	4282.4
95.06216	2791.5
95.06304	1136.0
95.07975	5694.8
95.08063	3721.4
95.08174	6673.0
95.08263	14329.0
95.0835	39511.0
95.08438	103652.6
95.08526	173940.0
95.08614	217477.2
95.08702	162838.8
95.0879	91917.8
95.08878	25542.4
95.08966	2788.3
96.04269	983.2
96.04358	2277.3
96.04447	3107.1
96.04536	2842.8
96.04626	1724.8
96.07929	1930.1
96.08018	3085.6
96.08108	3326.7
96.08197	2446.1
96.08286	1137.8
96.08733	963.0
96.08823	2419.5
96.08912	3635.4
96.09001	3566.3
96.0909	2219.8
96.0918	696.5
97.02667	1223.8
97.02758	2812.1
97.02849	3910.8
97.02939	3702.6
97.0303	2414.1
97.0312	1003.7
97.06139	1528.9
97.06229	2760.1
97.0632	9313.8
97.06411	18396.1
97.06501	27394.0
97.06592	25089.2
97.06683	14954.2
97.06773	5646.7
97.06864	151.0
97.09831	1202.9
97.09922	2456.6
97.10013	7317.3
97.10104	12507.9
97.10194	14137.4
97.10285	9393.7
97.10376	4542.1
97.10467	1502.4
98.059	1894.4
98.05992	3242.6
98.06084	3539.9
98.06176	2593.8
98.06268	1180.1
98.094	1132.6
98.09492	2609.7
98.09584	4074.7
98.09676	4525.8
98.09769	3571.0
98.09861	1871.2
99.04065	1563.3
99.04159	5656.5
99.04252	17601.3
99.04346	30673.1
99.04439	40661.1
99.04533	32199.7
99.04626	18641.9
99.0472	5849.3
99.04813	700.4
99.07796	1365.8
99.07889	3758.1
99.07983	8733.2
99.08076	11440.0
99.0817	8470.6
99.08263	4182.0
99.08356	1768.3
99.13503	1095.9
99.13596	2399.1
99.1369	3931.2
99.13784	4452.3
99.13877	3517.2
99.13971	1800.4
101.05555	533.9
101.05651	2685.2
101.05748	8298.3
101.05844	22650.4
101.0594	38703.5
101.06036	49671.0
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101.06229	21437.3
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103.05145	1402.4
103.05244	6329.9
103.05343	11454.3
103.05442	15016.8
103.05541	11439.2
103.0564	6454.5
103.0574	1998.2
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105.0658	8166.6
105.06682	20392.5
105.06784	61480.0
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105.07091	180602.6
105.07193	114504.9
105.07295	52771.3
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105.07499	991.6
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106.06535	3845.7
106.06639	3456.9
106.06743	2336.3
106.06847	1189.0
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106.07157	2738.9
106.07261	4051.8
106.07365	4455.1
106.07468	3669.5
106.07571	2171.5
106.07675	783.7
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107.04823	18555.2
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107.05138	15741.8
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107.08801	85264.9
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107.09116	330.3
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108.0826	2343.3
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109.06983	57.8
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110.0626	1835.2
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110.10532	2266.7
110.10641	955.7
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111.07722	2536.5
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114.13042	3342.8
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115.05288	3636.3
115.05405	5198.7
115.05522	5057.6
115.0564	3340.6
115.05756	1396.3
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115.07395	3285.9
115.07512	4980.3
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115.07746	3999.3
115.07864	2166.5
116.06718	1975.4
116.06836	7135.7
116.06955	12626.1
116.07073	16021.6
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116.0731	6343.1
116.07429	1608.8
117.06497	825.4
117.06617	6067.0
117.06737	20766.3
117.06857	38560.1
117.06977	54937.0
117.07098	48372.7
117.07217	29743.4
117.07338	12356.2
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117.07578	878.8
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119.0476	3256.9
119.04883	5272.8
119.05006	6045.1
119.05129	5115.7
119.05253	3193.6
119.05376	1445.9
119.07716	5411.5
119.0784	2341.6
119.07984	4312.0
119.08108	10808.8
119.08231	33639.5
119.08354	85818.2
119.08477	142884.9
119.08601	172803.5
119.08724	126112.3
119.08847	69847.3
119.08971	19771.1
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119.09217	1007.8
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120.01923	2634.5
120.02047	3629.9
120.02172	3605.2
120.02296	2641.0
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120.0791	5431.6
120.08035	11167.4
120.0816	9684.8
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120.08659	3112.7
120.08783	6572.0
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120.09283	953.8
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153.05846	1115.1
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154.07448	1366.0
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155.08614	64996.6
155.08797	44701.9
155.0898	22981.2
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155.10432	3098.7
155.10616	4487.6
155.10799	4497.4
155.10982	3259.8
155.11165	1635.1
156.08723	1951.0
156.08908	4427.7
156.09094	9642.9
156.09279	11844.9
156.09464	6146.5
156.09648	3461.8
156.09833	1211.8
157.07199	1026.3
157.07387	2538.2
157.07573	3334.1
157.07759	3122.5
157.07947	2542.2
157.08133	2018.0
157.09088	989.8
157.09274	3541.7
157.0946	11689.2
157.09648	38068.3
157.09834	81899.3
157.10022	129214.8
157.10208	138034.9
157.10394	92599.6
157.10582	47212.1
157.10768	12249.2
157.10954	1388.9
158.07553	709.8
158.07741	2476.2
158.0793	4652.6
158.08118	5857.7
158.08307	5247.1
158.08495	3326.7
158.08684	1473.1
158.10191	1162.5
158.10381	2896.1
158.10568	4899.3
158.10757	6073.2
158.10945	5748.8
158.11134	4160.2
158.11322	2219.8
159.07349	1633.3
159.07538	3888.8
159.07729	9198.7
159.07919	15228.5
159.08109	15535.2
159.08299	9807.8
159.0849	4537.0
159.08681	1633.1
159.0887	1613.9
159.09061	2529.8
159.09251	3133.7
159.09441	3339.0
159.09631	3214.9
159.09822	2373.3
159.10013	988.8
159.10597	1797.2
159.10786	3783.9
159.10977	11159.5
159.11168	38599.8
159.11359	95128.2
159.11548	156724.1
159.11739	181805.4
159.11929	128624.6
159.1212	69278.8
159.12309	19808.7
159.125	4603.9
159.12691	2510.9
159.12881	2331.4
160.11742	1252.5
160.11934	2591.3
160.12126	3287.3
160.12318	2935.0
160.12511	1864.1
161.05336	1816.0
161.0553	6980.7
161.05724	13414.2
161.05917	19643.9
161.06111	17954.0
161.06306	11111.5
161.065	4737.2
161.06694	869.0
161.08827	603.9
161.09021	3703.5
161.09215	11824.7
161.09409	20561.3
161.09602	26118.0
161.09796	19753.1
161.0999	11201.4
161.10184	3580.9
161.10378	1421.4
161.12334	1629.7
161.12527	4854.7
161.12721	16335.7
161.12915	39470.1
161.1311	64629.8
161.13304	74012.4
161.13498	51703.9
161.13692	27394.9
161.13885	7325.4
161.14079	1172.0
163.03293	1266.4
163.03491	2771.3
163.03688	4320.6
163.03885	4953.0
163.04083	4137.2
163.0428	2384.9
163.04477	834.3
163.10402	1078.7
163.106	3053.2
163.10797	8862.1
163.10995	15214.3
163.11192	19098.0
163.11389	14237.4
163.11588	7924.0
163.11784	2269.2
163.14156	1723.0
163.14354	4540.3
163.14551	9648.2
163.14749	15006.3
163.14946	14844.2
163.15144	9652.4
163.15341	4762.9
163.1554	1362.1
165.06537	1824.5
165.06738	3336.8
165.0694	4329.7
165.07141	4164.7
165.07341	3007.5
165.07542	1673.4
165.08347	1008.2
165.08548	2488.7
165.08749	5643.6
165.08951	10198.7
165.09152	11967.8
165.09354	8017.3
165.09554	3644.1
165.09755	1399.5
165.1237	2328.6
165.12572	3927.5
165.12773	4344.9
165.12975	3122.2
165.13176	1255.1
166.08366	1952.4
166.08569	4010.3
166.08772	4780.5
166.08975	3661.8
166.09178	1713.1
167.02603	1231.8
167.02808	3047.0
167.03012	9454.9
167.03217	16923.6
167.03421	22973.8
167.03627	18601.9
167.03831	10714.8
167.04036	3192.7
167.0643	1464.7
167.06635	3574.3
167.06839	6039.6
167.07043	10624.0
167.07249	8016.2
167.07454	4506.6
167.07658	1149.9
167.07863	610.6
167.08067	3334.1
167.08273	7746.0
167.08478	12074.7
167.08682	11321.5
167.08887	7247.8
167.09093	2617.7
167.09297	1259.7
167.09915	1377.3
167.10121	7937.2
167.10326	19678.9
167.1053	32466.3
167.10735	35903.8
167.10941	24193.4
167.11145	12222.8
167.11349	3172.6
167.11554	1216.3
168.08876	1361.1
168.09084	3311.2
168.0929	5027.3
168.09497	5110.6
168.09703	3612.2
168.09911	1711.0
169.0789	1138.7
169.08098	8187.4
169.08307	22261.9
169.08516	35468.8
169.08723	35415.1
169.08932	24180.8
169.09142	11625.3
169.09349	7849.4
169.09558	20924.2
169.09767	47828.6
169.09975	76758.2
169.10184	85460.0
169.10393	57731.7
169.106	29084.4
169.10809	7213.0
169.11018	1176.0
170.10306	1235.9
170.10515	3477.4
170.10725	5255.2
170.10936	5239.0
170.11147	3587.0
170.11357	1611.1
171.07498	2081.8
171.0771	4681.8
171.07922	9113.3
171.08134	10355.9
171.08347	5600.8
171.08559	2864.1
171.08771	957.1
171.1069	1151.5
171.10902	4464.6
171.11115	17082.1
171.11327	40409.2
171.1154	65855.1
171.11752	73870.5
171.11964	50908.9
171.12177	26698.1
171.12389	7270.6
171.12601	1512.7
173.08942	1772.2
173.09157	5578.3
173.09373	10547.7
173.09589	14686.1
173.09805	12468.6
173.1002	7528.0
173.10237	2429.2
173.10452	1357.2
173.12186	1228.1
173.12402	3787.4
173.12619	14417.9
173.12834	42994.6
173.13051	73408.0
173.13266	93958.5
173.13483	71616.6
173.13698	41235.8
173.13914	12922.1
173.14131	2984.3
173.14346	832.8
175.06924	1267.8
175.07144	3306.5
175.07364	5178.8
175.07584	5489.5
175.07803	4025.2
175.08023	1877.8
175.10248	823.9
175.10468	3864.3
175.10687	13079.6
175.10907	25069.5
175.11127	36432.2
175.11346	33140.9
175.11566	20402.2
175.11786	8508.4
175.12006	1367.9
175.14018	2102.4
175.14238	7111.1
175.14458	18034.1
175.14677	29944.2
175.14897	36551.3
175.15117	27048.6
175.15337	15153.5
175.15556	4100.2
175.15776	327.2
177.04973	2046.4
177.05197	4342.3
177.0542	6141.8
177.05643	6074.2
177.05867	4209.9
177.0609	1920.2
177.08325	993.1
177.08548	2981.7
177.08772	7726.5
177.08995	12250.2
177.09219	12488.5
177.09442	8172.6
177.09665	3191.9
177.09889	1173.1
177.10783	1237.2
177.11006	2959.2
177.1123	4650.6
177.11453	4902.8
177.11678	1935.6
177.11784	419.6
177.12009	2527.4
177.12231	9705.9
177.12456	16775.8
177.12679	21072.3
177.12903	15365.3
177.13126	8220.9
177.1335	2090.3
178.11795	1539.3
178.12021	2549.3
178.12247	2978.4
178.12473	2552.3
178.12697	1553.5
179.06628	1161.5
179.06856	2369.3
179.07083	3008.0
179.0731	2476.3
179.07538	1242.0
179.07993	1483.8
179.0822	3395.4
179.08447	4825.2
179.08673	4829.6
179.089	3930.8
179.09128	3215.7
179.09355	227.2
179.0981	1390.5
179.10037	7438.0
179.10265	19259.6
179.10492	32300.5
179.10719	37319.4
179.10947	26068.2
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179.11401	3718.2
179.11629	378.6
181.03911	1934.9
181.04143	7103.6
181.04373	25539.5
181.04604	56287.1
181.04836	89667.9
181.05066	94385.9
181.05298	62382.0
181.05528	31028.6
181.05759	8084.8
181.05991	2312.9
181.06203	2791.3
181.06433	3635.1
181.06665	3819.2
181.06895	550.0
181.09131	88.9
181.09361	3706.3
181.09592	12691.3
181.09824	21798.7
181.10054	27848.9
181.10286	21018.7
181.10516	11747.2
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181.10979	933.0
181.11517	1254.0
181.11749	5750.9
181.1198	11699.2
181.12212	14915.0
181.12442	11632.4
181.12674	6525.7
181.12904	1818.4
182.04572	1035.5
182.04803	2876.8
182.05037	5533.7
182.0527	10578.2
182.05502	9604.2
182.05736	5141.1
182.05969	2638.9
182.06201	1052.1
182.10162	1400.2
182.10396	5993.1
182.10629	10802.0
182.10861	14221.7
182.11095	11237.2
182.11328	6352.7
182.11562	2460.9
182.11794	918.2
183.09843	489.8
183.10078	2993.0
183.10313	3158.2
183.10548	3107.8
183.10802	4910.0
183.11037	15148.0
183.11272	40455.4
183.11507	67889.3
183.11742	82067.2
183.11977	59411.1
183.12212	32545.4
183.12447	8959.5
183.12682	1510.5
184.11766	1760.9
184.12004	4088.8
184.12241	6174.2
184.12477	6633.6
184.12715	5153.9
184.12952	2828.7
184.13188	1129.6
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185.09288	3174.3
185.09528	4096.6
185.09766	3568.1
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185.12149	942.3
185.12387	4792.3
185.12627	19655.5
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185.13104	71490.6
185.13344	76394.7
185.13582	51199.5
185.13821	26093.1
185.14059	7191.9
185.14299	1543.3
186.13606	1974.5
186.13847	3252.8
186.14088	3515.9
186.14328	2613.0
186.14569	1232.4
187.10553	1438.2
187.10796	3759.4
187.1104	6224.6
187.11282	7005.1
187.11525	5499.2
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187.1201	1061.3
187.13705	762.8
187.13948	2894.6
187.14191	11333.5
187.14433	25768.7
187.14676	41267.5
187.14919	43791.5
187.15161	28978.4
187.15404	14341.8
187.15646	3802.1
187.15891	928.4
189.04762	994.8
189.05009	2561.3
189.05255	3957.0
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189.05748	3226.2
189.05995	1650.5
189.11913	1221.2
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189.12405	9553.4
189.12653	14692.7
189.129	13304.2
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189.13393	2587.6
189.1364	1109.6
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189.1586	3257.6
189.16106	4796.9
189.16353	5185.7
189.166	4067.2
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191.07019	4181.3
191.07269	3112.0
191.0752	1385.2
191.0802	1589.1
191.0827	3233.2
191.08522	4151.7
191.08772	3757.2
191.09023	2560.6
191.09273	1400.8
191.09773	1305.1
191.10025	2985.7
191.10275	5465.6
191.10526	10842.4
191.10776	10671.1
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191.11278	2689.4
191.11528	957.3
191.13533	2076.9
191.13783	5321.6
191.14034	9905.0
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191.14534	9839.6
191.14786	4136.3
191.15036	1492.0
193.04404	888.1
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193.04913	3911.2
193.05167	3970.6
193.05421	2715.5
193.05676	1143.2
193.09746	1824.3
193.10001	3468.0
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193.1051	4370.3
193.10765	3571.7
193.11018	243.2
193.11273	496.6
193.11528	3709.8
193.11783	11375.4
193.12036	19709.8
193.12291	24473.3
193.12546	17945.5
193.12801	9848.9
193.13055	2866.3
193.13309	1560.8
195.0744	1110.7
195.07698	2682.0
195.07956	3373.1
195.08215	2686.2
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195.09506	1480.6
195.09766	2828.2
195.10023	3901.8
195.10281	3750.2
195.10541	2123.1
195.10799	3099.2
195.11058	9852.6
195.11316	19942.3
195.11574	30393.2
195.11833	29365.9
195.12091	18119.1
195.12349	8021.9
195.12608	1674.7
195.13126	1949.5
195.13383	5122.3
195.13641	6467.8
195.13901	5976.3
195.14159	4306.3
195.14418	2215.4
196.11723	967.9
196.11984	2883.6
196.12244	4885.0
196.12505	5569.6
196.12766	4452.1
196.13025	2461.8
196.13286	858.1
197.08972	1268.5
197.09233	3086.4
197.09496	4791.2
197.09758	5223.3
197.1002	4373.1
197.10283	3081.0
197.10545	1908.6
197.11885	1248.7
197.12148	2916.5
197.1241	9800.8
197.12672	32079.5
197.12935	61843.3
197.13197	91210.6
197.1346	84668.2
197.13724	52836.3
197.13986	23305.7
197.14249	5363.9
197.14511	621.8
198.13026	1170.6
198.1329	3008.5
198.13554	7415.0
198.1382	12124.4
198.14084	13249.7
198.14348	8895.8
198.14613	4411.5
198.14877	1651.8
199.13634	1012.8
199.13901	5822.4
199.14168	22157.0
199.14433	45957.4
199.147	71321.4
199.14967	71910.4
199.15233	46864.7
199.155	23202.7
199.15767	6700.4
199.16032	1831.9
200.14758	2018.5
200.15027	2992.3
200.15295	3204.6
200.15564	2452.5
200.15833	1210.1
200.27654	2290.8
200.27924	3448.0
200.28192	3721.6
200.28461	2962.2
200.28729	1664.8
201.12048	989.8
201.12318	2856.5
201.12589	4653.0
201.1286	5055.5
201.1313	3828.6
201.134	1993.0
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201.15547	5266.5
201.15817	18823.6
201.16089	33677.5
201.16359	45789.6
201.16629	37480.1
201.16901	22188.8
201.17171	8130.7
201.17441	1848.7
203.06035	2301.8
203.0631	9987.2
203.06583	25209.4
203.06857	41771.0
203.07132	47636.0
203.07407	33069.2
203.07681	17489.2
203.07956	4884.6
203.08231	1454.7
203.1344	772.5
203.13715	2694.1
203.13989	5500.6
203.14264	11319.1
203.14539	10215.4
203.14813	5034.3
203.15088	2469.2
203.15363	871.4
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205.11736	6901.5
205.12015	11573.2
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207.07861	3133.0
207.08144	3381.6
207.08427	2418.0
207.0871	1075.0
207.10687	755.8
207.10971	2365.9
207.11253	4765.5
207.11536	6989.5
207.11818	11119.7
207.12102	7467.2
207.12384	3573.1
207.12666	505.7
207.12949	516.0
207.13232	4528.5
207.13515	9429.8
207.13797	14191.5
207.14079	12122.1
207.14363	6989.9
207.14645	2045.5
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208.09401	6181.5
208.09685	7216.4
208.0997	6108.1
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208.11678	1927.0
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208.12532	2790.9
208.12817	1633.0
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209.12303	5172.5
209.1259	14742.0
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209.13737	32366.5
209.14024	15334.8
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209.14598	556.5
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210.10977	3931.3
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210.11554	3391.9
210.11844	1890.7
210.12999	1724.7
210.13287	3270.0
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210.13866	6315.5
210.14154	5895.7
210.14442	4040.6
210.14732	1908.6
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211.10974	3008.2
211.11266	3694.2
211.11555	3631.2
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211.12729	2215.4
211.1302	2570.5
211.13312	3655.5
211.13602	4744.1
211.13893	13252.5
211.14185	42426.4
211.14474	80226.5
211.14766	116149.7
211.15057	104883.6
211.15347	64701.8
211.15639	27716.3
211.1593	6732.6
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212.12273	2224.6
212.12566	3329.9
212.12859	3956.8
212.13152	3704.4
212.13445	2685.4
212.13737	1534.1
212.14323	1744.4
212.14616	3565.4
212.14909	5754.2
212.15202	7119.2
212.15495	6761.3
212.15788	4830.6
212.16083	2508.0
212.16376	1052.2
213.11647	995.4
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213.12238	8247.1
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213.12827	14086.1
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213.13417	4431.7
213.13713	2030.7
213.15186	1338.8
213.1548	6434.5
213.15776	21852.2
213.16071	40038.2
213.16367	55013.6
213.16661	45666.4
213.16956	27220.6
213.17252	9993.8
213.17546	2056.7
215.13367	2672.7
215.13666	10597.9
215.13965	18789.4
215.14264	24807.4
215.14563	19285.7
215.14862	10995.4
215.15161	3425.7
215.15462	748.0
215.16997	1047.5
215.17297	3024.9
215.17596	5763.5
215.17896	10546.7
215.18195	9484.8
215.18494	4849.6
215.18793	2256.1
215.19093	867.5
217.08025	1599.3
217.08328	2868.0
217.0863	3342.8
217.08934	2690.3
217.09238	1402.4
217.14699	675.7
217.15002	2225.7
217.15306	6464.0
217.1561	11458.2
217.15912	14569.4
217.16216	11168.5
217.16519	6464.8
217.16823	1974.0
219.13292	1658.6
219.13599	2888.1
219.13907	3266.9
219.14215	2535.4
219.14522	1272.4
219.16676	1487.2
219.16983	2824.6
219.17291	3579.4
219.17599	3252.0
219.17906	2100.1
221.12126	773.4
221.12439	2396.0
221.1275	6285.9
221.13062	10837.2
221.13374	12013.5
221.13686	8097.4
221.13997	4095.9
221.1431	1497.5
221.14621	1739.4
221.14934	3424.2
221.15245	4693.6
221.15556	4379.5
221.15869	2813.2
221.1618	1135.7
223.05148	2122.4
223.05464	8867.4
223.0578	15968.9
223.06096	19514.9
223.06412	13931.0
223.06728	7623.6
223.07043	1368.1
223.13364	734.5
223.1368	2342.8
223.13997	8906.4
223.14313	20507.9
223.14629	33239.5
223.14944	35209.5
223.1526	23046.0
223.15576	11185.6
223.15894	2982.5
223.16209	946.0
224.14856	2023.0
224.15173	3521.9
224.15492	4330.9
224.1581	3944.2
224.16129	2676.8
224.16446	1308.8
225.11595	592.8
225.11914	2338.0
225.12234	5500.4
225.12555	11602.5
225.12875	11196.5
225.13196	5935.8
225.13516	1319.2
225.14861	229.8
225.15181	3588.2
225.15501	11192.4
225.15822	28711.7
225.16142	48271.7
225.16463	59955.8
225.16783	44782.1
225.17104	25354.9
225.17424	7352.7
225.17744	850.3
226.15733	1545.2
226.16055	2590.9
226.16377	3537.1
226.16701	3725.2
226.17023	2809.6
226.17346	1265.5
227.06313	1604.9
227.06636	2690.7
227.06961	3165.0
227.07286	2634.5
227.0761	1429.3
227.13141	1632.5
227.13466	5612.8
227.13791	15289.2
227.14116	25652.6
227.14439	29543.6
227.14764	20112.0
227.15089	10308.0
227.15414	2186.4
227.16699	1004.9
227.17024	3538.1
227.17348	9319.5
227.17673	15722.7
227.17998	18403.6
227.18323	12530.2
227.18648	6166.1
227.18971	999.0
229.14772	1231.7
229.15102	6084.5
229.1543	13116.9
229.15759	20729.1
229.16089	20414.9
229.16417	12765.2
229.16747	5794.7
229.17075	1179.4
231.12738	1229.4
231.13072	3148.2
231.13405	5316.3
231.13739	6446.9
231.14072	5717.4
231.14404	3629.2
231.14738	1551.5
231.16405	1054.4
231.16737	2782.7
231.17072	4792.3
231.17404	5747.5
231.17738	4930.5
231.18071	2968.7
231.18405	1142.1
233.1465	1896.9
233.14987	3974.0
233.15326	5190.1
233.15663	4629.2
233.16	2815.0
233.16338	1047.3
235.13551	1114.2
235.13893	3379.5
235.14235	10325.4
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235.15262	17912.7
235.15604	9974.3
235.15945	2713.1
235.16287	1605.9
235.16483	3910.3
235.16824	5066.6
235.17166	4226.9
235.17508	2143.5
237.1505	2152.3
237.15396	9262.9
237.15742	26176.5
237.16089	44533.9
237.16435	54354.1
237.16782	39766.6
237.17128	22211.9
237.17474	6914.4
237.17821	2185.1
238.15814	1673.4
238.16162	3171.6
238.16512	4189.9
238.16859	4112.9
238.17209	2989.0
238.17557	1482.6
239.13354	1262.5
239.13705	3299.6
239.14056	5619.5
239.14407	6331.2
239.14758	4804.5
239.15109	2421.7
239.15459	878.9
239.16582	1434.8
239.16933	5316.8
239.17284	16589.4
239.17635	29542.2
239.17986	40203.8
239.18335	32496.3
239.18686	18765.7
239.19037	5871.7
239.19388	603.8
240.05147	1433.3
240.05499	3196.6
240.05852	7465.1
240.06204	11905.4
240.06557	11216.0
240.06911	3998.9
240.07263	1130.7
240.17496	2149.0
240.17848	6339.7
240.18202	11955.7
240.18555	17075.5
240.18907	14754.9
240.19261	8759.6
240.19614	3057.9
240.19968	14.6
241.14461	327.8
241.14816	4575.3
241.1517	13053.7
241.15526	22346.8
241.15881	26006.0
241.16237	18173.1
241.16591	9649.6
241.16946	2540.1
241.17302	1497.8
241.18411	1072.3
241.18767	2920.9
241.19121	5430.8
241.19476	6846.4
241.19832	5941.7
241.20187	3454.5
241.20543	1258.1
243.12456	1419.2
243.12816	3004.0
243.13176	8335.2
243.13535	13999.8
243.13895	16098.8
243.14255	11114.3
243.14613	5684.0
243.14973	1949.2
243.16411	1901.7
243.16771	5413.4
243.17131	9886.7
243.1749	13225.0
243.1785	10162.1
243.1821	5508.7
243.18568	2070.3
245.1394	1247.8
245.14305	2939.4
245.14668	8675.4
245.15033	14855.9
245.15396	17239.0
245.15761	11633.7
245.16124	5562.2
245.16489	673.1
247.05046	2380.1
247.05414	5033.9
247.05783	10161.3
247.06151	9813.7
247.06519	5826.5
247.06888	2618.4
247.07256	1031.2
247.16096	1154.0
247.16466	3544.9
247.16833	5838.1
247.17203	6182.3
247.1757	4479.1
247.1794	2208.0
249.15543	2082.3
249.15915	4291.8
249.16289	5651.9
249.16661	5044.7
249.17033	2945.8
249.17407	994.3
250.05293	1270.0
250.05669	3073.9
250.06044	4562.2
250.06418	4611.7
250.06793	3128.5
250.07169	1301.7
251.05713	1508.9
251.0609	3615.8
251.06467	8465.2
251.06845	13789.9
251.07222	14106.9
251.07599	9134.2
251.07976	3277.4
251.08354	1019.7
251.1326	1053.5
251.13637	2516.4
251.14014	3596.8
251.14392	3464.1
251.14769	2324.1
251.16638	1312.1
251.17015	7486.5
251.17393	16192.0
251.1777	25399.1
251.18149	24988.6
251.18526	15734.9
251.18903	7175.4
251.19281	1524.1
252.06738	1679.5
252.07118	4428.8
252.07498	9906.3
252.07877	10867.5
252.08257	5700.8
252.08636	2827.1
252.09016	884.8
252.17023	1098.2
252.17403	4763.3
252.17783	17616.1
252.18163	37408.1
252.18542	58611.0
252.18922	59717.2
252.19302	38594.1
252.19682	18462.3
252.20061	4328.5
252.20441	765.2
253.14485	916.8
253.14867	4992.4
253.1525	10981.3
253.15631	16067.1
253.16013	16988.8
253.16396	12403.4
253.16777	4922.4
253.17159	361.1
253.17935	1200.6
253.18318	9103.0
253.187	30987.1
253.19081	55908.0
253.19464	76397.9
253.19846	63094.4
253.20229	37550.4
253.2061	13550.5
253.20992	2596.7
254.19464	2464.7
254.19849	4281.1
254.20233	4999.3
254.20618	4166.1
254.21002	2473.1
255.15857	1048.5
255.16243	4713.3
255.16631	15814.7
255.17017	28583.3
255.17403	37180.7
255.1779	31098.3
255.18176	17674.8
255.18562	5144.8
255.1895	350.9
255.19678	3787.5
255.20065	17628.7
255.20451	40175.9
255.20837	64150.4
255.21225	68106.7
255.21611	45627.0
255.21999	22975.8
255.22385	6423.5
255.22771	1733.5
257.1409	1692.8
257.14484	5141.5
257.14874	10049.6
257.15265	14361.0
257.15656	12247.6
257.16046	7033.2
257.16437	2254.4
257.18002	2277.8
257.18393	3761.6
257.18784	5034.1
257.19174	5096.2
257.19568	3753.3
257.19958	1897.5
259.15878	1872.5
259.16272	7559.0
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259.17459	12065.5
259.17856	6307.5
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261.15237	1988.7
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261.16037	11585.2
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261.17236	5281.0
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261.18439	2678.9
261.18839	3457.7
261.19238	2987.1
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265.14777	1450.6
265.15186	2986.2
265.15594	4007.9
265.16003	3841.8
265.16412	2745.4
265.16824	1566.6
265.18051	2021.8
265.1846	5877.3
265.18872	11029.5
265.19281	15759.9
265.1969	13728.2
265.20099	8071.7
265.20508	2550.3
265.2092	1382.5
267.05365	1997.5
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267.06192	9771.5
267.06607	11604.6
267.07022	7894.2
267.07434	3805.2
267.07849	1804.5
268.05801	996.6
268.06216	2757.6
268.06635	6618.5
268.0705	11502.6
268.07468	13122.2
268.07883	9377.8
268.08298	3006.1
268.08716	808.0
268.96344	1454.3
268.96762	3691.2
268.9718	9945.8
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268.98016	18959.3
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268.98856	6411.3
268.99274	1214.4
269.06805	995.8
269.07224	2552.5
269.07642	3919.5
269.0806	4178.8
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269.08899	1616.7
269.14758	2479.2
269.15176	3673.1
269.15598	3828.8
269.16016	3169.4
269.16434	2323.0
269.17273	368.0
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269.18109	10194.2
269.18527	18013.9
269.18948	22944.1
269.19366	16972.7
269.19785	9109.3
269.20203	1929.7
270.18094	1178.6
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271.19879	11610.7
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273.20007	1185.2
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279.17157	5440.7
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279.18927	1925.0
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279.20697	8567.6
279.2114	11475.0
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279.22467	1386.5
280.06281	1920.4
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280.07172	3685.6
280.07614	2853.1
280.0806	1426.0
280.10281	1075.4
280.10727	2995.0
280.11172	6503.1
280.11615	10963.3
280.12061	10768.1
280.12506	5317.3
280.12949	2357.4
281.07001	952.2
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281.07895	4030.1
281.0834	4426.1
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281.09235	1595.0
281.17728	835.0
281.18176	2532.9
281.18622	4088.3
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281.19965	1569.0
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281.22202	3809.0
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281.23096	2261.3
283.0777	176.9
283.08221	3136.1
283.08673	11135.4
283.09125	19790.8
283.09576	26622.3
283.10028	21668.0
283.1048	12756.0
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283.11383	791.0
283.15952	2013.0
283.16403	3495.7
283.16855	4287.7
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283.17758	3317.1
283.1821	2228.8
283.19113	1791.9
283.19565	6477.7
283.20016	12722.4
283.20468	18564.2
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283.21826	4345.6
283.22278	1607.2
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283.25894	404.7
284.99329	1933.4
284.99783	9312.9
285.00241	19322.5
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285.02066	8311.2
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285.07144	9093.0
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285.17188	1969.9
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285.19016	8574.4
285.19473	3926.5
285.19928	1600.8
287.18335	1776.3
287.18796	5734.5
287.19257	15389.5
287.19717	25820.4
287.20181	32096.5
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287.21564	3985.2
287.22028	245.9
289.16827	1286.1
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289.17758	5441.6
289.18225	5973.4
289.18692	4709.8
289.19159	2633.6
289.19623	965.7
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291.21689	4396.6
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293.07312	2241.3
293.07788	3330.6
293.08264	3711.5
293.0874	3113.0
293.09213	1893.1
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293.17783	2802.1
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293.18735	11928.2
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293.20163	3647.9
293.20639	2008.0
293.21115	4949.8
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295.10101	2933.9
295.10583	1623.6
295.1972	2138.8
295.202	3764.7
295.20682	4319.8
295.21164	3338.6
295.21643	1598.4
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296.0596	12037.2
296.06442	20044.1
296.06924	21744.3
296.07407	14314.7
296.07892	6882.1
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297.07227	11088.6
297.07712	13937.1
297.08197	10340.1
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297.09167	2281.0
297.1694	1009.1
297.17426	2785.5
297.17911	4811.3
297.18396	5784.1
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297.1937	2857.6
297.19855	1007.2
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299.05841	4882.2
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299.07312	1345.2
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299.21539	1407.5
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303.03088	1354.7
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310.10065	745.1
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311.07108	6142.6
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311.08148	73268.2
311.08667	124161.4
311.09189	155228.0
311.09708	116319.4
311.10229	66494.0
311.10748	21288.6
311.1127	5702.0
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311.18057	152.7
311.18579	3790.4
311.19101	11780.3
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311.20142	23880.6
311.2066	17006.8
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311.22223	3953.2
311.22745	9648.9
311.23264	15745.0
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311.24307	13735.5
311.24826	6695.6
311.25348	868.4
312.07794	1597.4
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312.09885	20256.4
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312.10931	4215.4
312.11453	138.3
312.12473	762.4
312.12994	4765.1
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312.14563	23084.1
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312.1561	9198.4
312.16132	2702.5
312.16656	1381.7
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313.06311	9089.5
313.06836	14123.3
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313.07886	7469.2
313.08411	2380.3
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313.21548	3622.4
313.22076	3703.0
313.22601	2714.2
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317.20294	1539.1
317.20831	5853.6
317.21365	15208.9
317.21902	27790.1
317.2244	40367.8
317.22974	39356.5
317.23511	25849.2
317.24045	12588.6
317.24582	3305.5
317.25116	502.0
321.06113	1162.2
321.06656	2769.5
321.07202	4235.7
321.07748	4593.9
321.08295	3591.0
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323.22144	1562.0
323.22693	3772.4
323.23245	5853.5
323.23795	6220.0
323.24347	4610.1
323.24896	2278.0
325.0921	2184.7
325.09766	4709.8
325.10321	10240.9
325.10876	12281.7
325.11435	8989.3
325.1199	4073.8
325.12546	1792.4
325.20331	1062.1
325.20886	3289.7
325.21442	5416.2
325.22	5135.5
325.22556	2516.3
325.23016	1509.2
325.23572	5255.7
325.24127	16076.9
325.24686	27227.8
325.25241	33683.2
325.25797	24716.8
325.26352	13594.3
325.2691	3630.7
325.27466	445.1
328.07013	1511.5
328.07578	2793.7
328.08142	9620.0
328.08704	18911.6
328.09268	28377.0
328.09833	26924.4
328.10394	16898.0
328.10959	7547.2
328.11523	1736.2
329.08624	1663.3
329.09189	3070.4
329.09756	3856.5
329.10321	3475.7
329.10889	2181.3
329.19382	1670.7
329.19949	2821.0
329.20514	3293.4
329.21082	2714.6
329.21649	1442.2
335.08304	1895.7
335.08884	3258.3
335.09467	3660.4
335.10049	2923.7
335.10629	1635.2
335.20071	443.9
335.20654	3171.5
335.21237	7558.1
335.21817	20051.3
335.224	57424.4
335.22983	107640.7
335.23566	158018.0
335.24146	148223.3
335.24728	92986.8
335.25311	41450.8
335.25894	9559.9
335.26474	1141.9
336.22604	1597.4
336.23187	4363.7
336.23773	7021.3
336.24359	11339.7
336.24942	5509.0
336.25528	2525.7
339.0679	1632.3
339.07382	7154.4
339.07974	13033.8
339.08566	17514.1
339.09161	13755.5
339.09753	7871.5
339.10345	2239.6
339.21609	1498.2
339.22202	3245.3
339.22794	10072.2
339.23386	17203.7
339.23978	21880.9
339.2457	16637.3
339.25165	9359.8
339.25757	2526.6
341.21786	2524.6
341.22385	2729.9
341.22983	3894.6
341.23581	10525.0
341.24179	20734.7
341.24777	30757.9
341.25375	28286.9
341.2597	17029.4
341.26569	6533.2
341.27167	718.6
343.24478	2323.4
343.25079	7606.2
343.25684	13135.3
343.26288	16290.5
343.26889	11640.7
343.27493	6031.9
343.28094	948.5
353.08224	2459.9
353.08856	10362.9
353.09485	19437.2
353.10114	27376.3
353.10742	22501.9
353.11371	13069.9
353.12	4772.4
353.12631	1394.1
353.19547	242.0
353.20175	3607.7
353.20807	7710.7
353.21436	10570.4
353.22064	18306.7
353.22696	62464.6
353.23325	206924.6
353.23953	387267.8
353.24582	556579.2
353.25214	493928.1
353.25842	304172.0
353.26471	128561.7
353.27103	37370.0
353.27731	15070.8
353.2836	12839.9
353.28992	5576.9
353.2962	3775.5
354.09094	1389.7
354.09726	2643.8
354.10358	3258.7
354.10989	2742.4
354.11621	1481.4
354.22388	1377.7
354.23022	4722.0
354.23654	14754.9
354.24286	27504.3
354.24918	40058.1
354.25549	37094.1
354.26184	23345.2
354.26816	10599.6
354.27448	2687.5
355.04572	242.9
355.05203	5250.4
355.05838	15988.4
355.06473	27281.3
355.07108	34840.6
355.07742	27823.8
355.08377	16700.3
355.09012	6417.6
355.09647	1207.5
356.05789	1956.9
356.06427	3727.1
356.07062	9653.5
356.077	14586.6
356.08337	16966.8
356.08975	14551.3
356.09613	8992.8
356.10248	3478.8
371.05521	1330.6
371.06201	5465.8
371.06879	4395.6
371.07562	8468.3
371.0824	10825.8
371.08917	34831.9
371.09595	125166.2
371.10272	258728.4
371.10953	398548.8
371.1163	393020.4
371.12308	253468.5
371.12985	122107.7
371.13663	35535.3
371.1434	13989.0
371.15012	16124.9
371.15692	17535.2
371.1637	12282.6
371.17047	1668.4
371.1976	4256.1
371.20438	9306.8
371.21115	7780.5
371.21948	8831.9
371.22626	18799.2
371.23303	52464.7
371.23981	144444.1
371.24661	329191.4
371.25339	533357.1
371.26016	633860.9
371.26694	466241.8
371.27374	263803.2
371.28052	81757.8
371.28729	14741.9
372.0882	865.1
372.095	4839.4
372.10181	17851.1
372.10861	33530.4
372.11542	47179.1
372.12222	39505.1
372.12903	23207.7
372.13583	7773.9
372.14264	1323.5
372.19656	1958.5
372.20337	4790.3
372.21021	14003.2
372.21701	14463.1
372.22382	10303.6
372.23062	5371.0
372.23743	5304.6
372.24344	15446.7
372.25024	35264.1
372.25705	56294.2
372.26389	62870.0
372.27069	43626.4
372.2775	23117.8
372.2843	6568.3
372.29111	324.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023A
PEPMASS=371.258432
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -8.0259; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023A
SCANS=604
ADDUCT=[M+H]+
EXACTMASS=370.25113229
FORMULA=N/A
SPLASH=splash10-006t-0931000000-266d8e30337e2fd292c3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07153	80.0
83.08585	123.0
105.06816	153.0
107.08353	194.0
109.10259	88.0
119.08545	184.0
121.10061	415.0
123.11629	102.0
131.08545	173.0
133.09851	287.0
135.11662	333.0
145.10164	272.0
147.11533	435.0
149.09024	86.0
149.13014	268.0
155.10382	83.0
159.11856	164.0
160.11736	77.0
161.13029	351.0
163.14545	116.0
165.12427	86.0
173.13136	124.0
175.1445	247.0
183.11765	77.0
185.13188	114.0
187.14748	147.0
189.16093	227.0
191.10686	175.0
197.12839	169.0
199.15051	84.0
201.16295	163.0
203.1694	95.0
205.15717	574.0
209.12184	116.0
213.16475	139.0
215.17731	133.0
216.18011	83.0
221.19061	115.0
249.18237	377.0
283.24463	148.0
289.18259	118.0
307.24094	85.0
325.25031	98.0
353.24072	90.0
371.2114	95.0
371.25491	295.0
372.15402	117.0
374.20157	100.0
390.16327	149.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023B
PEPMASS=371.259536
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -8.0248; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF; spectral match to CCMSLIB00005465142, "(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023B
SCANS=605
ADDUCT=[M+H]+
EXACTMASS=370.252235801218
FORMULA=N/A
SPLASH=splash10-0ab9-3944000000-85170f1f2054cca1d853
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05478	4702.9
56.69808	937.0
57.03406	1083.1
61.01117	1034.8
63.94434	1074.7
64.73287	867.7
64.86517	984.6
65.96348	1031.0
67.05471	6443.8
69.03381	1944.0
69.07029	7860.0
69.16053	1069.7
70.06561	2004.2
71.04951	2852.7
71.0794	1090.7
71.08584	2349.1
73.38228	1002.0
74.13006	1068.2
74.84366	1097.4
78.24589	987.5
79.05445	6654.1
81.07013	20312.0
82.49568	1058.9
83.04932	3827.7
83.08569	5478.8
83.92255	1041.6
85.06493	4387.4
85.79774	1256.6
86.06008	1136.6
86.09654	2079.9
88.92488	1015.5
89.09085	1218.6
91.05426	6695.5
91.82699	1067.1
91.89173	1236.9
93.07001	12430.0
94.07313	1292.2
95.04918	3832.2
95.08561	21806.4
96.08897	1902.5
97.06474	5620.8
97.10129	3772.9
97.62651	1077.5
99.04414	6330.0
99.08055	3932.7
101.05987	6524.2
105.06999	14918.2
106.07314	1244.2
107.0856	25967.0
108.08884	1311.3
109.06489	9096.2
109.10128	18443.2
110.10461	1267.1
111.04415	1477.7
111.08049	3159.2
115.03906	1836.3
116.07079	1261.2
117.06993	4453.0
119.08561	14348.4
121.06508	1191.0
121.10122	16316.3
122.10455	1808.1
123.08035	5470.9
123.11678	8326.4
125.05979	2405.0
125.09595	5800.7
127.07551	4220.3
129.0547	1463.0
129.07011	1703.0
131.08562	9284.8
133.1013	16184.2
135.08057	4215.4
135.11682	14543.9
136.12012	1245.8
137.05969	2107.1
137.09647	6639.1
137.10175	1034.5
137.13257	2836.8
139.07576	2100.7
139.11189	3997.7
141.09108	2495.1
143.08546	5923.3
144.04462	2359.5
145.10129	19251.3
145.10661	2118.1
147.08063	2490.1
147.11694	13939.0
148.12042	1749.5
149.09618	6400.5
149.13263	5688.8
151.0755	1789.6
151.11194	4966.8
153.09106	4375.3
153.12775	1333.0
155.07016	3790.8
155.08504	1325.0
157.10147	11344.3
159.11688	20938.5
160.12027	1715.9
161.09633	2893.1
161.1326	11766.5
163.11201	4517.2
163.14825	2380.5
165.09128	3359.9
167.07062	2147.1
167.10686	4609.8
167.14999	1180.4
169.08614	4271.5
169.10176	2243.0
171.11702	8385.7
173.09633	2235.2
173.1326	10784.5
175.11197	3578.1
175.14813	4039.4
177.0918	1296.0
177.12753	1813.7
177.16411	1997.1
179.10667	2138.2
181.08594	1417.4
181.09962	1141.6
181.12241	2730.1
182.09686	1396.7
183.10181	1534.4
183.1169	3774.9
184.1123	7835.9
185.11723	1493.3
185.1326	7101.6
187.11176	3130.7
187.14841	6680.8
189.16356	3115.6
191.10654	2753.4
191.14294	2078.2
193.12256	4145.0
194.0965	2600.5
195.10078	1773.3
195.11658	1632.4
197.13245	5773.7
199.14822	13206.7
200.15132	1665.3
201.16397	5842.0
203.14349	2162.9
203.17967	1793.1
205.12238	2516.4
205.15846	1621.3
206.06369	2090.8
207.13803	2019.2
209.13249	4805.7
210.09126	3112.9
211.14828	6746.2
212.10713	11307.4
213.11067	2520.5
213.14923	1283.2
213.16367	18037.9
215.1433	2287.6
215.17958	4564.1
217.15912	2279.2
221.13184	1539.6
221.15338	2813.0
223.14857	2255.6
225.16388	4720.4
227.14333	5035.5
227.17952	10286.4
229.15891	4449.4
229.19528	1577.3
231.17433	1642.5
233.15312	1690.9
235.14859	1852.7
237.14832	2151.9
237.164	2307.9
239.16483	1276.4
239.17967	4208.5
240.10231	1757.2
241.15912	2400.0
241.19536	6086.4
243.13835	3405.8
243.17474	2210.3
245.15379	6455.0
247.16983	3500.7
251.17938	1583.4
252.18806	2345.3
253.1591	2222.5
253.19516	3823.1
254.20239	2805.2
255.17413	2496.3
255.21169	6593.0
256.21466	1203.7
259.16943	6615.3
261.14871	4298.3
261.18509	2555.8
263.16443	1534.0
271.1698	2174.5
271.20554	1982.6
273.18494	4131.2
275.16483	2585.0
277.18091	2081.7
283.20557	2318.7
283.24298	2442.6
284.21002	1362.9
289.21634	2670.9
297.17017	3946.2
299.19992	3328.7
301.21661	5204.4
307.24274	1549.6
311.20102	2160.8
317.21048	2386.8
317.22748	2714.8
319.22708	5625.8
319.24213	2250.9
325.25299	1600.4
335.18619	1723.8
335.2207	2808.0
335.23785	10051.4
336.24084	3266.4
337.20071	1498.5
337.23608	2789.3
337.25409	2643.1
353.18744	2547.6
353.24823	25042.1
354.25095	8996.4
355.26376	42803.4
355.28644	1775.1
370.08017	1326.9
371.10736	1147.1
371.18231	1288.0
371.25861	75028.9
372.24057	1849.7
372.26212	22241.9
372.34854	1455.4
373.19977	2427.8
373.27509	6130.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023C
PEPMASS=373.272694
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -6.0116; sirius atomic difference: -4C, -2H, 2N, 1O; buddy atomic difference: 1C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023C
SCANS=606
ADDUCT=[M+H]+
EXACTMASS=372.26539403
FORMULA=N/A
SPLASH=splash10-0ab9-0339000000-a05c428a9ad167430da9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.03772	28.0
77.1374	19.0
84.08236	24.0
86.05717	20.0
90.05308	14.0
96.09041	39.0
107.08511	17.0
119.08654	82.0
120.08025	21.0
120.2265	14.0
121.06623	28.0
123.07686	14.0
123.11438	15.0
124.99872	23.0
125.0176	31.0
127.03357	30.0
127.07725	46.0
129.07082	57.0
131.08383	51.0
133.09909	18.0
135.11743	56.0
141.07719	19.0
143.08304	20.0
147.09964	14.0
147.11426	16.0
148.12138	27.0
149.10345	18.0
155.06583	34.0
159.07545	19.0
159.11501	62.0
161.13373	50.0
165.07182	19.0
166.06143	19.0
167.08896	30.0
167.10878	20.0
176.15456	25.0
179.127	22.0
179.13908	28.0
181.0999	20.0
182.08765	24.0
182.63916	25.0
183.1127	28.0
185.12871	91.0
187.14801	24.0
190.16968	23.0
191.10925	19.0
192.11014	18.0
193.12097	18.0
195.13774	17.0
201.16354	27.0
202.08061	16.0
202.1292	41.0
204.18335	16.0
209.13469	19.0
211.1506	21.0
213.1702	20.0
214.16805	26.0
215.14026	51.0
216.19176	35.0
218.11617	24.0
222.1041	25.0
227.17638	24.0
231.06694	13.0
233.15169	33.0
235.06569	18.0
238.16592	15.0
238.2915	24.0
239.14461	11.0
239.18831	21.0
240.14667	21.0
240.17566	24.0
241.15689	14.0
242.20668	24.0
243.13574	28.0
245.0985	16.0
245.15158	32.0
245.19347	35.0
246.90506	33.0
247.17242	29.0
253.17773	14.0
254.16528	23.0
255.20291	16.0
259.12955	14.0
261.18265	53.0
262.19052	26.0
265.19046	23.0
271.16266	21.0
273.17657	18.0
275.12405	12.0
277.21185	34.0
278.20621	21.0
280.2128	20.0
281.2128	20.0
283.20444	46.0
283.24408	40.0
287.17172	33.0
288.19357	24.0
299.25488	28.0
307.24063	35.0
309.26349	143.0
313.17731	23.0
315.2464	32.0
317.17258	23.0
317.26578	43.0
323.17926	25.0
325.13803	24.0
325.24155	83.0
326.24667	18.0
327.26279	59.0
327.66681	28.0
329.25394	11.0
335.24393	24.0
337.1557	19.0
338.1842	26.0
338.25247	18.0
339.26846	37.0
348.19437	30.0
352.74588	26.0
353.08237	31.0
353.20944	49.0
353.24384	62.0
353.28088	24.0
355.06161	17.0
355.26129	435.0
356.26999	185.0
357.20016	22.0
357.27582	28.0
358.16705	25.0
358.28531	27.0
358.4863	11.0
362.7525	24.0
368.21817	24.0
370.22336	21.0
371.11584	16.0
371.15594	26.0
371.1958	18.0
371.2583	144.0
372.07578	20.0
372.18118	33.0
372.2146	27.0
372.25696	92.0
372.29333	27.0
373.1514	31.0
373.18539	40.0
373.22189	16.0
373.26999	227.0
373.79056	12.0
374.15634	13.0
374.22327	19.0
374.27701	173.0
374.3447	39.0
375.16129	13.0
375.23569	82.0
375.28516	55.0
375.73715	29.0
376.06955	14.0
376.14264	12.0
376.25967	28.0
409.16086	21.0
410.03601	23.0
427.2225	26.0
435.06	16.0
445.2262	17.0
446.22485	32.0
481.21228	14.0
519.94873	16.0
520.23132	19.0
987.36584	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023D
PEPMASS=373.273161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -6.0111; sirius atomic difference: -4C, -2H, 2N, 1O; buddy atomic difference: 1C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023D
SCANS=607
ADDUCT=[M+H]+
EXACTMASS=372.26586134
FORMULA=N/A
SPLASH=splash10-0ab9-0329000000-eedc90cd53f2ab431dea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05487	16.0
80.95228	35.0
81.05746	42.0
83.08767	24.0
91.04306	24.0
93.06989	26.0
107.08797	25.0
115.05581	20.0
116.63795	33.0
118.05591	59.0
121.10995	28.0
135.11906	28.0
139.06874	19.0
139.10466	25.0
143.09288	30.0
143.43124	38.0
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147.11153	43.0
148.11699	32.0
149.12944	25.0
153.09135	17.0
158.10686	22.0
159.11908	32.0
160.09735	24.0
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165.12659	21.0
167.08429	23.0
171.11008	17.0
173.1292	53.0
179.13678	29.0
183.08438	36.0
184.07338	51.0
187.14644	27.0
193.11955	25.0
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197.13107	20.0
199.14629	58.0
200.15463	32.0
201.15642	32.0
202.16483	20.0
206.96742	17.0
207.13461	32.0
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213.16411	12.0
215.17067	19.0
221.15244	15.0
227.15497	26.0
227.17267	55.0
233.07912	43.0
239.11153	20.0
241.06998	20.0
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243.63153	23.0
245.14613	49.0
248.24435	19.0
249.18106	17.0
250.16833	38.0
251.01285	25.0
251.16901	34.0
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261.1832	88.0
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272.09476	62.0
283.23737	26.0
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318.16901	23.0
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339.04166	16.0
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344.1225	23.0
344.70261	23.0
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351.25137	18.0
351.87622	13.0
353.23169	37.0
355.19229	39.0
355.25906	324.0
355.73367	32.0
356.24347	42.0
356.27237	152.0
357.23596	21.0
357.27933	180.0
358.27158	33.0
360.18329	24.0
360.2944	17.0
361.16205	24.0
363.30728	21.0
364.1597	14.0
368.92453	22.0
369.73251	28.0
371.25317	89.0
372.17358	19.0
372.2204	27.0
372.2536	77.0
372.30807	37.0
372.73715	27.0
373.16449	25.0
373.27026	245.0
373.62805	19.0
374.2756	77.0
375.21021	15.0
375.27197	66.0
376.24832	12.0
378.20795	18.0
392.68918	15.0
428.21991	15.0
434.22937	21.0
440.9014	18.0
559.4129	16.0
613.36707	21.0
1889.05713	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023E
PEPMASS=373.273418
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -6.0109; sirius atomic difference: 1C, -2H, -1O; buddy atomic difference: 1C, -2H, -1O); potential ISF; spectral match to CCMSLIB00005465651, "(R)-4-((3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023E
SCANS=608
ADDUCT=[M+H]+
EXACTMASS=372.26611849
FORMULA=N/A
SPLASH=splash10-052b-0963000000-61331f12114fd9782bec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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56.75047	256.0
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78.04608	192.0
78.43298	144.0
81.06059	168.0
82.01388	196.0
83.0498	268.0
84.08115	224.0
85.06299	284.0
86.05975	324.0
91.0519	280.0
92.06031	248.0
93.07093	860.0
93.59739	144.0
95.05331	304.0
95.08403	504.0
99.04178	208.0
100.53629	168.0
100.97334	184.0
101.03329	356.0
101.06326	180.0
104.06531	304.0
105.0699	628.0
106.04808	360.0
107.08575	1732.0
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109.06487	440.0
109.09956	1188.0
113.06007	144.0
116.06261	236.0
117.06989	504.0
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120.08762	256.0
120.77671	144.0
121.06425	168.0
121.10096	1220.0
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124.01216	264.0
125.09719	236.0
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127.15359	320.0
128.05643	172.0
129.07111	292.0
129.18834	192.0
130.07568	316.0
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133.10109	2140.0
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1021.15387	124.0
1345.68799	160.0
1492.55542	184.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023F
PEPMASS=373.274912
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -6.0094; sirius atomic difference: 1C, -2H, -1O; buddy atomic difference: 1C, -2H, -1O); potential ISF; spectral match to CCMSLIB00005465651, "(R)-4-((3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023F
SCANS=609
ADDUCT=[M+H]+
EXACTMASS=372.26761225
FORMULA=N/A
SPLASH=splash10-0a4i-1931000000-c143580f81fa970ed4f4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1953.67065	124.0
1960.03711	252.0
1961.91211	204.0
1962.07947	236.0
1968.15088	228.0
1972.56274	236.0
1979.10132	264.0
1979.78235	212.0
1987.75061	192.0
1993.60425	248.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023G
PEPMASS=373.274051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -6.0102; sirius atomic difference: 1C, -2H, -1O; buddy atomic difference: 1C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023G
SCANS=610
ADDUCT=[M+H]+
EXACTMASS=372.26675056
FORMULA=N/A
SPLASH=splash10-0a4i-0849000000-567d5be5afd05c5c51c2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07063	20.0
91.05325	21.0
93.06867	20.0
109.09979	73.0
119.08643	22.0
121.09808	57.0
127.07389	25.0
128.06378	24.0
129.93951	30.0
133.09096	20.0
135.1153	23.0
141.09521	26.0
145.07796	28.0
145.10201	47.0
147.11667	28.0
148.12332	31.0
149.13818	25.0
157.10257	30.0
159.11441	21.0
161.13353	91.0
162.13521	36.0
163.14648	20.0
171.11424	26.0
173.13182	46.0
179.11455	30.0
179.13974	28.0
183.13795	27.0
189.16615	28.0
193.12523	48.0
193.15997	32.0
196.12576	22.0
197.13266	44.0
197.15479	38.0
199.15054	107.0
200.15961	17.0
204.91949	24.0
207.11031	33.0
211.39154	23.0
213.16248	46.0
215.18201	29.0
219.25047	34.0
225.16287	33.0
229.15709	32.0
229.92175	25.0
234.1413	42.0
239.03058	22.0
239.1619	29.0
241.19254	21.0
253.21678	20.0
255.20438	23.0
277.19989	16.0
279.22278	39.0
283.24161	20.0
290.40765	26.0
297.21835	26.0
305.21115	20.0
307.23709	17.0
309.20087	51.0
309.2608	225.0
310.26324	73.0
311.24231	35.0
313.16864	16.0
319.24136	22.0
321.24319	22.0
325.2493	39.0
327.26682	34.0
337.25446	105.0
347.98892	17.0
354.29819	28.0
355.26492	202.0
356.25629	31.0
356.53604	17.0
371.16644	20.0
371.28528	31.0
373.26984	189.0
375.21408	27.0
375.27539	23.0
542.01099	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023H
PEPMASS=375.28805
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -3.9962; sirius atomic difference: 1C, -1O; buddy atomic difference: 1C, -1O); potential ISF; spectral match to CCMSLIB00005464742, "(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023H
SCANS=611
ADDUCT=[M+H]+
EXACTMASS=374.28075002
FORMULA=N/A
SPLASH=splash10-0q3a-0962000000-70175a5d4b75c74ba21d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.06431	407.0
95.08846	4504.0
96.05604	78.0
96.09114	614.0
97.06794	172.0
97.08465	139.0
97.10374	300.0
99.08385	227.0
100.92856	73.0
101.06509	113.0
103.0542	90.0
103.76093	70.0
104.06495	72.0
104.87566	72.0
105.07244	6242.0
106.02282	61.0
106.04711	84.0
106.07539	375.0
107.03574	126.0
107.08785	9227.0
108.06467	95.0
108.09143	934.0
109.06958	452.0
109.1039	7878.0
109.29992	62.0
109.82148	69.0
110.06537	63.0
110.08025	94.0
110.10874	549.0
111.05199	91.0
111.0817	646.0
111.11587	104.0
113.09747	122.0
115.05829	94.0
115.07265	82.0
116.04728	62.0
117.07297	873.0
118.0829	91.0
118.95857	60.0
119.08745	8034.0
120.08852	656.0
121.10326	13262.0
121.13705	90.0
121.15314	63.0
122.10654	1437.0
123.08319	909.0
123.11926	1915.0
124.0889	140.0
124.12251	201.0
125.09927	241.0
125.66902	65.0
127.07427	276.0
127.11496	92.0
127.41428	68.0
129.06473	286.0
129.09457	195.0
129.45833	78.0
129.58815	60.0
130.08	226.0
131.08711	2282.0
132.09146	415.0
133.10344	12728.0
134.10681	1234.0
135.08427	2132.0
135.11874	14867.0
135.15483	67.0
136.07672	90.0
136.09775	191.0
136.12228	1286.0
137.09761	586.0
137.13513	711.0
137.41263	98.0
138.13748	74.0
139.06035	115.0
139.09047	107.0
140.18933	61.0
141.08867	445.0
142.08266	144.0
143.04314	127.0
143.08987	831.0
144.09647	252.0
145.05772	139.0
145.10222	6079.0
146.10632	592.0
146.67558	63.0
147.11823	15475.0
148.12242	1793.0
149.10236	1481.0
149.13428	12652.0
149.31029	108.0
150.07979	107.0
150.10057	123.0
150.13702	906.0
151.11557	777.0
152.07333	73.0
152.12015	112.0
153.05527	82.0
153.09111	364.0
153.1348	70.0
154.53812	62.0
155.06076	156.0
155.08488	714.0
155.1095	529.0
156.09906	144.0
157.10347	2300.0
157.55525	71.0
158.10532	502.0
159.11835	7466.0
160.1234	1192.0
160.97905	69.0
161.13376	12854.0
161.17581	79.0
162.10504	302.0
162.1375	1598.0
163.04486	93.0
163.11403	4562.0
163.14943	8202.0
164.11777	687.0
164.15385	880.0
165.09807	163.0
165.1244	156.0
165.15703	82.0
166.0938	63.0
166.13165	95.0
166.17567	60.0
167.06355	163.0
167.10912	1168.0
167.9173	75.0
168.10858	231.0
168.55847	70.0
169.10364	876.0
169.125	311.0
169.17314	65.0
170.11044	269.0
171.04204	117.0
171.06772	125.0
171.11815	6740.0
171.38765	70.0
172.12547	661.0
173.04762	135.0
173.13339	13790.0
174.13852	1726.0
174.48927	69.0
175.11623	2310.0
175.14917	11706.0
175.19072	75.0
176.11763	212.0
176.15277	1660.0
177.08447	69.0
177.12801	2770.0
177.16429	2884.0
177.30931	65.0
178.1283	290.0
178.17076	338.0
179.11208	520.0
179.14145	295.0
180.06265	69.0
180.09105	81.0
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183.11417	952.0
184.10474	91.0
184.12389	198.0
185.07521	164.0
185.13406	4955.0
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186.13557	860.0
186.98674	61.0
187.05891	60.0
187.14861	11127.0
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188.09552	70.0
188.1525	1632.0
188.22627	80.0
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192.15251	257.0
193.01976	70.0
193.12233	2095.0
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194.10298	62.0
194.12695	387.0
195.13919	3576.0
196.14059	443.0
197.13461	3863.0
197.54698	60.0
198.0844	78.0
198.13712	788.0
199.15019	4578.0
200.12383	125.0
200.1516	615.0
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201.16496	15974.0
202.16866	2575.0
203.14473	2053.0
203.1806	2719.0
204.11688	99.0
204.14331	279.0
204.18437	307.0
204.45534	67.0
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207.09727	120.0
207.13799	3024.0
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208.14226	394.0
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209.15413	2122.0
210.16182	271.0
211.14955	3406.0
212.15565	493.0
213.16483	4047.0
214.0461	64.0
214.13126	194.0
214.16626	755.0
214.85321	60.0
215.14482	6822.0
215.1806	15116.0
215.73724	76.0
216.14783	737.0
216.18462	2667.0
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218.19868	98.0
218.32767	78.0
219.13225	212.0
219.17458	145.0
220.7346	67.0
221.09105	79.0
221.15465	2595.0
221.23531	67.0
222.12476	177.0
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224.15477	151.0
224.17325	190.0
225.12155	212.0
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227.18025	2716.0
227.41507	72.0
228.17871	417.0
229.16	4517.0
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235.04962	75.0
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236.17111	419.0
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237.87563	72.0
238.1698	249.0
239.11824	62.0
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240.1814	199.0
241.10184	113.0
241.19661	1586.0
242.16718	152.0
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282.23273	818.0
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283.62451	60.0
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356.25446	90.0
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357.12949	107.0
357.2778	28316.0
358.20822	329.0
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1931.97961	78.0
1938.91504	65.0
1950.53503	71.0
1964.80676	66.0
1979.62109	65.0
1981.23022	63.0
1982.98303	65.0
1994.95691	73.0
1998.3407	84.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023I
PEPMASS=375.289185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -3.9951; sirius atomic difference: 1C, -1O; buddy atomic difference: 1C, -1O); potential ISF; spectral match to CCMSLIB00003139832, Spectral Match to Ursodeoxycholic acid from NIST14 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023I
SCANS=612
ADDUCT=[M+H]+
EXACTMASS=374.281885368872
FORMULA=N/A
SPLASH=splash10-0a4j-2936000000-00514e45c13fc3133da5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.37468	1150.6
59.59887	1256.7
62.63515	1008.6
63.64492	938.6
67.0547	1981.1
69.07036	2715.2
79.05438	1259.1
81.07008	13081.1
83.08586	1615.8
91.054	1579.1
93.06994	7762.9
93.73982	1172.4
95.08562	14477.4
98.76403	1111.3
105.07002	5824.4
107.08556	14330.0
109.1013	10712.2
117.07054	1248.8
119.08574	2936.5
121.10129	14168.8
123.08032	2019.7
123.1169	2921.0
133.10141	9683.7
135.11685	21331.9
139.11154	1320.7
145.10188	2121.5
147.1171	15516.9
149.09644	37515.7
149.13297	8349.5
159.11656	5857.3
161.133	11559.4
163.11211	2891.6
163.14793	7836.2
167.1062	1395.2
171.11694	2884.4
173.13281	7390.0
175.11143	1477.5
175.14848	11029.8
185.13287	2301.3
187.14876	8308.4
189.12663	1506.2
189.16373	5245.3
190.32571	1514.2
195.13809	2574.9
197.13329	1980.6
199.14897	1897.0
201.16452	11733.6
209.15369	2752.0
213.16335	2140.2
215.14348	5023.6
215.17934	11609.9
221.1534	1702.2
225.16441	1839.4
228.15892	1414.6
229.15881	2871.3
229.19623	1727.3
235.17097	1666.2
240.16049	2836.5
243.17384	2360.5
243.21167	2060.6
247.17035	5821.8
249.18643	1935.3
261.1846	4872.7
275.20093	2341.7
281.22552	6193.2
283.24176	23006.1
297.25601	1919.2
307.24231	16230.6
325.25296	32016.0
357.27933	84289.4
358.28271	7690.6
374.36353	1826.9
375.25375	8630.6
375.29254	2798.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023J
PEPMASS=378.298829
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -0.9855; sirius atomic difference: 1H, 1N, -1O; buddy atomic difference: 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023J
SCANS=613
ADDUCT=[M+H]+
EXACTMASS=377.29152923
FORMULA=N/A
SPLASH=splash10-003r-0895000000-cd779adaed9db399ee0a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.05209	292.0
95.0872	7423.0
95.15385	51.0
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95.67563	49.0
96.08917	813.0
97.0202	65.0
97.06653	1197.0
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97.19276	53.0
97.33463	46.0
97.43904	71.0
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1997.90332	56.0
2000.87976	46.0
2002.15393	103.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023K
PEPMASS=378.299164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -0.9851; sirius atomic difference: 1H, 1N, -1O; buddy atomic difference: 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023K
SCANS=614
ADDUCT=[M+H]+
EXACTMASS=377.291863818359
FORMULA=N/A
SPLASH=splash10-03di-1559000000-91a8af528ec76f51e011
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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325.2518	10314.7
343.26489	4199.8
361.2728	110383.7
381.31143	3485.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023L
PEPMASS=378.300571
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -0.9837; sirius atomic difference: 1H, 1N, -1O; buddy atomic difference: 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023L
SCANS=615
ADDUCT=[M+H]+
EXACTMASS=377.2932712592301
FORMULA=N/A
SPLASH=splash10-0036-1968000000-2031433a55e92aa166c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.72879	1416.7
57.31391	1228.6
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69.03409	1336.7
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149.13261	7599.3
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189.2012	1691.1
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248.19907	1832.1
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281.22708	8226.3
283.20996	3415.3
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307.24146	37593.8
324.26755	6086.4
325.25204	92600.4
342.27841	92685.7
360.28796	11065.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023M
PEPMASS=378.300351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass -0.9839; sirius atomic difference: 1H, 1N, -1O; buddy atomic difference: 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023M
SCANS=616
ADDUCT=[M+H]+
EXACTMASS=377.293050815191
FORMULA=N/A
SPLASH=splash10-03dl-1639000000-d05a4c65e03adeec2ad2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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167.10661	5390.1
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175.14822	13569.5
177.16428	3039.3
179.10652	4400.2
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195.13875	3431.7
197.13228	4899.9
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201.16368	13671.7
203.17947	1816.9
207.13779	4790.3
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215.1431	5766.0
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221.15353	5934.7
225.16336	2153.0
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283.21207	2092.7
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343.26315	104806.8
360.28976	167608.7
361.29324	2371.8
378.22903	2729.4
378.30029	41988.7
396.31027	6740.3
END IONS

BEGIN IONS
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SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023N
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343.2626	78464.7
378.19083	2669.7
378.23651	5792.7
378.3013	20343.7
END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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378.19754	5440.3
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378.30255	100625.5
379.20901	4706.2
END IONS

BEGIN IONS
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023P
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ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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SCANS=620
ADDUCT=[M+H]+
EXACTMASS=378.276904237298
FORMULA=N/A
SPLASH=splash10-0bu4-4922000000-25ff79b3d33471f38ff7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.90413	1045.0
55.01829	4945.9
55.05476	5862.1
57.03397	2712.6
57.06771	2247.9
57.07033	31545.8
57.69768	1032.5
60.18199	953.1
64.07633	1084.7
67.05131	1783.9
67.05459	25605.4
69.07015	13337.6
71.0494	5512.5
71.08577	14426.8
79.05436	11423.9
81.03358	1647.2
81.07001	41376.9
83.04917	5045.2
83.08572	8545.4
85.02816	2233.2
85.0648	3536.6
85.10118	1523.7
87.04405	4843.2
87.44974	1071.3
91.05413	12366.1
93.06989	25349.9
95.0492	8845.8
95.08549	37031.4
97.02844	1169.7
97.06467	14251.3
97.10106	7379.6
99.04424	2236.5
99.08017	4345.3
101.02341	1813.8
105.06985	16716.1
107.04896	7646.0
107.0855	28396.3
109.06471	4474.0
109.1011	19132.5
111.04409	6922.0
111.08032	5680.9
111.11681	2142.4
113.05949	3662.0
113.09555	1581.4
114.05495	1653.0
115.03872	3058.5
117.0698	6237.8
119.08548	18350.6
121.06461	5932.0
121.10103	28908.0
123.04367	1840.6
123.08062	6064.8
123.1166	7541.3
125.05945	7360.6
125.09599	4175.1
127.11158	8764.4
129.06956	4061.3
131.08543	15716.6
133.06439	1912.8
133.10107	15244.7
135.08041	11825.8
135.11676	14467.5
137.05962	2181.1
137.09642	6070.1
137.13243	4102.5
139.07544	6301.5
139.1116	5708.5
141.12733	9081.0
143.07007	7279.7
143.08537	7079.2
143.7222	1163.8
145.06451	1334.9
145.10101	16910.6
147.08026	6715.8
147.11655	11015.2
149.09602	13149.1
149.13232	5177.0
151.07571	2850.8
151.11118	6059.6
151.14828	3413.2
153.05429	6109.6
153.09088	20400.3
153.12653	2263.9
155.08478	2127.0
155.14275	2068.5
157.10139	7703.0
159.08002	3930.0
159.11681	10794.5
161.09598	5364.0
161.13219	7577.4
163.07503	2513.4
163.1114	9015.6
163.1478	5335.7
165.09116	4403.5
165.12717	5200.5
165.16371	2320.7
167.07053	7456.7
167.08353	1863.4
167.10652	11567.1
169.10109	3191.8
169.15845	7630.6
171.07948	1598.7
171.11711	6555.6
173.09589	2239.4
173.13237	4168.7
175.11139	4149.8
175.14749	4819.3
177.09055	6095.3
177.12773	2383.8
177.1635	2814.8
179.10675	1571.9
179.14275	2527.0
181.08545	1838.9
181.10339	1299.5
181.12186	5348.8
181.15736	1616.3
183.06532	2961.6
183.11711	2947.6
183.17407	5066.7
185.0963	2936.1
185.1324	7758.1
187.11215	6033.0
187.1483	3885.7
189.08987	2000.1
189.12631	3385.2
189.16376	3999.1
191.10623	5112.0
191.17841	1697.6
193.12241	1414.4
193.1588	4760.6
195.10176	5787.6
195.11682	1943.1
195.17357	1521.2
197.1534	3724.5
199.14746	4890.2
201.12694	4123.8
201.14577	1317.6
201.164	2625.8
203.1059	2288.3
203.14316	3551.7
203.17941	3369.0
204.55516	1234.3
205.12231	3048.5
205.15878	2046.4
207.10101	2095.9
207.13669	1608.6
207.1741	10172.5
209.08078	4647.5
209.1161	2797.2
209.13425	1916.5
211.16846	2946.0
213.11157	4055.8
215.1799	2104.4
217.15883	1928.0
219.10146	5490.8
219.13737	2426.5
219.21008	1650.7
221.08005	1707.6
221.11732	1351.7
221.15381	2207.6
221.1904	2629.0
223.13225	1894.1
227.12709	7139.4
227.17908	2105.0
229.19429	2081.4
231.21034	4017.7
233.08055	2955.7
233.18971	2250.0
235.06081	2738.7
235.13297	1448.2
235.16907	6340.2
237.14859	1995.9
237.18564	1544.4
241.0491	1868.1
245.04506	1632.8
245.18977	4562.1
247.16685	1524.4
247.24237	1557.8
249.18417	2806.5
259.05933	8111.9
259.16904	2114.9
259.20532	1878.4
263.2016	2962.7
273.18546	1395.3
283.241	3274.7
295.03577	1639.6
297.22266	1758.7
297.25726	4222.0
301.07071	2434.8
301.21625	4157.4
301.2486	1464.4
307.23987	2810.2
315.23239	2608.1
315.26837	5752.4
325.2164	3152.4
325.25281	7485.2
330.65845	1470.8
333.27924	4000.0
343.08237	8988.6
343.2251	3900.9
343.26306	30931.2
361.0907	1677.3
361.23639	4914.6
361.27374	46674.2
379.05597	3112.1
379.10245	3499.9
379.20825	14952.4
379.2854	15195.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023R
PEPMASS=381.31353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 2.0292); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023R
SCANS=621
ADDUCT=[M+H]+
EXACTMASS=380.306229711153
FORMULA=N/A
SPLASH=splash10-001i-2955000000-42102599561632d8fcef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05477	1826.3
57.0702	2117.6
69.07011	11163.6
71.04922	3145.7
75.43095	2124.8
77.16572	2458.2
79.05455	2475.1
81.0698	16176.9
83.08551	11579.4
85.06446	2117.9
86.98273	2221.7
93.06979	8581.2
95.08555	20802.8
97.10121	8467.3
99.08054	3486.7
105.06991	10406.2
107.08532	21614.3
109.10126	41029.6
109.35905	1849.3
111.11664	2682.6
119.0857	16945.2
121.10135	12590.1
123.11655	9875.1
127.1117	34844.7
131.08566	3889.7
133.10107	14391.4
135.11653	18402.4
137.13237	3574.2
142.39137	1976.3
143.08572	10096.1
145.10143	27383.9
147.11699	19309.5
149.13268	15709.9
156.48155	1868.6
157.10101	10358.9
159.11694	22644.4
161.13271	19782.6
163.14835	4961.6
169.10164	3670.8
171.11665	12404.1
173.13283	16672.2
175.14784	9427.5
183.11684	9311.8
185.13274	15604.6
187.14825	9590.5
189.16371	4082.5
195.1161	2227.7
197.13251	4630.3
199.14806	20283.7
201.16354	15725.3
203.17886	3339.9
209.13202	3504.7
211.14822	10944.7
213.16437	24214.3
215.17894	13997.4
217.1953	2522.5
223.14799	2888.8
225.16405	8291.4
227.17857	15421.4
237.16505	2282.5
239.17918	2917.6
241.19543	12124.2
243.21045	3521.4
251.17912	8934.3
253.19527	26182.3
255.21109	16399.2
265.19513	2700.7
267.21033	4242.4
269.18961	3158.4
269.22556	12175.0
271.20544	8685.2
271.24136	3071.6
273.21951	2238.4
279.21045	12724.7
281.2247	7856.9
283.24069	4342.4
285.22223	2031.6
293.2251	7991.6
295.24219	25887.6
297.2218	3216.0
299.20285	2465.3
299.23575	4453.8
307.24185	3646.4
321.25839	2779.8
325.25259	3763.7
327.26672	3070.3
353.31967	11323.0
363.3042	45857.2
381.21729	4468.3
381.26141	56174.8
381.31488	131245.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023S
PEPMASS=381.314594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 2.0303; sirius atomic difference: 4C, 2H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023S
SCANS=622
ADDUCT=[M+H]+
EXACTMASS=380.307293695604
FORMULA=N/A
SPLASH=splash10-001i-2938000000-bb99031f25ba5bdb808d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.40382	1193.6
55.75161	1264.8
63.54041	1292.9
67.05462	2982.0
68.65247	1218.7
69.07007	3994.0
79.05428	1705.7
81.07002	10529.9
83.08559	2078.6
85.06499	1516.5
91.05415	1543.9
93.06996	5825.8
95.08543	10888.8
97.1007	1470.9
105.06992	5510.8
107.0853	10641.3
109.10104	15524.0
119.08556	5807.3
121.10094	6180.0
123.11659	3374.1
131.08542	4445.1
133.10088	8017.3
135.11676	6346.5
143.08594	1656.9
145.10103	6953.0
147.11674	8695.7
149.13229	6351.6
151.11195	1683.1
155.08565	1949.9
157.10104	2071.5
159.11661	8087.7
161.13237	7479.8
163.14775	4759.4
171.11668	2923.6
173.13223	5725.9
175.14871	7849.5
177.16351	2328.6
185.1322	2469.6
187.14775	6432.5
189.16327	12050.0
199.14772	4212.6
201.16316	6405.6
211.1494	2033.9
213.1638	4315.1
215.17886	5850.3
227.17853	2983.5
229.19424	1892.7
229.38383	2083.5
231.17236	1932.2
239.17911	4232.3
241.19385	2295.8
253.1949	4870.2
254.42892	1947.1
255.21051	7518.0
257.18887	3016.5
267.20929	2701.3
269.22653	4275.9
271.20547	5895.1
281.22559	1884.1
283.24225	3634.5
307.24252	1661.6
317.22043	2027.4
325.25354	2143.7
335.23239	6521.8
363.26352	9594.9
363.30447	16136.3
381.19275	3018.5
381.22131	3119.9
381.2738	58813.9
381.31616	48215.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023T
PEPMASS=381.314895
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 2.0306; buddy atomic difference: 4C, 2H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023T
SCANS=623
ADDUCT=[M+H]+
EXACTMASS=380.3075950321221
FORMULA=N/A
SPLASH=splash10-05o0-4921000000-07c7853d728455bcd6b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.00316	3341.3
53.03945	2722.0
55.01857	10400.1
55.05493	57558.7
57.03427	5844.8
57.07056	38575.4
58.06024	2580.2
59.04971	4383.4
65.03967	3561.7
67.05077	4288.5
67.05487	91561.3
67.05827	1905.7
69.03421	17767.8
69.0705	227811.2
71.04974	15531.0
71.08623	17778.5
74.09701	3233.8
79.05476	62616.6
81.03397	6789.7
81.07041	485709.3
81.08197	3654.1
83.04963	12664.0
83.08606	77502.1
85.06528	125140.8
85.10143	6621.8
90.95639	2375.1
91.05469	50190.6
93.07033	242793.5
95.04295	3041.8
95.04945	18114.3
95.08595	332555.5
95.32575	3294.3
97.0653	32038.3
97.07598	2824.9
97.10157	40246.1
99.08086	16596.7
105.06409	2947.5
105.07021	173265.4
107.08584	237647.4
109.06501	20983.5
109.10149	227583.8
111.08073	31744.2
111.1171	14771.5
113.09676	3627.4
117.07009	15279.7
117.10234	3936.2
119.07808	2501.0
119.08573	175066.8
121.06514	10566.0
121.0912	5690.6
121.09404	4141.5
121.10134	226525.5
121.11165	5812.9
123.08083	16231.3
123.11697	121795.1
125.09611	16062.7
127.03933	6035.4
127.11275	4646.1
128.06297	2603.1
129.06969	13451.5
131.08566	71903.8
133.10129	156333.8
135.08084	5627.5
135.10721	2370.9
135.11688	134417.5
137.09641	8853.9
137.13246	46751.3
138.86356	2568.7
139.11208	6765.7
141.07053	3361.6
142.07797	5486.9
143.08585	48316.6
144.09377	5709.0
145.08798	4631.4
145.09058	2978.5
145.10121	152341.7
146.1096	5775.8
147.08078	3722.0
147.10645	2305.0
147.11685	174229.7
147.13023	6336.1
149.09621	10643.8
149.13254	104600.1
151.11174	17768.5
151.14885	8660.8
153.12735	7268.0
155.0856	17349.1
156.09389	5868.6
157.10118	82978.4
158.07695	2578.1
158.10965	5457.5
159.08276	2374.9
159.1169	196476.6
160.12469	4428.8
161.09715	5696.7
161.13252	131972.3
161.14813	3992.0
163.11217	24922.4
163.14799	51715.4
163.16286	2931.5
165.12785	8955.0
165.16371	3521.1
168.09372	3256.2
169.10124	36522.6
170.10959	2775.3
171.11678	91636.9
171.13379	4161.9
172.12544	5120.1
173.09683	9353.2
173.13257	149773.0
174.14133	3419.7
175.11278	12861.4
175.14824	84351.2
177.1274	24657.6
177.1638	33718.0
179.14375	6216.9
181.10223	7014.0
183.11713	33043.6
184.12541	3947.7
185.13243	81720.0
186.14107	3110.5
187.11278	3817.9
187.14824	80455.9
187.16653	5128.3
189.12759	19433.9
189.16376	54836.1
191.14368	13095.9
191.16255	3595.0
191.17853	16470.9
193.15874	3838.2
195.11751	8615.2
196.12524	2777.2
197.13258	41690.9
199.1481	65591.3
200.15701	3410.9
201.12834	7656.4
201.16382	60184.2
203.1436	10744.2
203.17912	34562.3
205.15944	5466.6
205.19543	7792.8
209.13277	15868.3
211.1481	43821.4
212.15785	3824.3
213.12827	4698.5
213.16367	69461.3
215.1434	6694.5
215.17944	45254.9
217.15912	9404.0
217.19461	19390.8
219.1738	5519.4
219.21153	3563.9
219.87032	11930.9
223.14767	19550.3
225.16379	36200.4
226.17107	3567.4
227.17957	48213.9
228.18736	4713.8
229.15944	10805.5
229.19537	52234.1
231.17558	7645.2
231.21072	6147.1
233.19096	3939.4
237.16414	13951.0
239.17892	28326.3
241.15916	3529.0
241.16751	3932.4
241.19534	31911.6
243.17627	9426.7
243.20958	13498.9
245.19214	6843.3
251.18053	11448.6
252.18904	3097.9
253.19504	30025.3
255.17978	5240.5
255.21045	29426.2
257.19122	10214.7
257.22739	27503.5
259.20569	6793.9
265.19604	9712.7
267.21024	15821.2
269.1933	5733.6
269.22748	22057.2
270.23431	3648.6
271.20627	8507.5
271.23993	5612.0
273.22287	7547.4
279.21069	13064.9
281.22641	32932.6
283.24194	29812.9
285.2222	9292.0
285.25781	4289.8
287.23853	3989.9
293.22644	15724.4
295.24332	10130.4
297.22314	6042.7
297.25748	6290.7
299.23624	23461.3
307.24255	18100.6
311.2381	9243.7
312.24576	3198.5
321.25681	5424.3
323.2757	10493.5
325.25171	13598.4
337.28885	5391.4
339.26773	5493.7
353.32361	4737.4
363.25443	4605.4
363.30475	88358.2
381.27499	22906.9
381.31741	233524.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023U
PEPMASS=381.315777
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 2.0315; sirius atomic difference: 4C, 2H, -3O; buddy atomic difference: 4C, 2H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023U
SCANS=624
ADDUCT=[M+H]+
EXACTMASS=380.308477199828
FORMULA=N/A
SPLASH=splash10-0c0s-2920000000-3cccf3012c92bc9cac87
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03921	2467.3
55.05493	15623.1
57.03422	2249.8
57.07051	11436.2
57.84626	1657.6
59.04984	9273.8
65.74152	2468.4
65.74587	2970.4
65.75462	1916.6
67.05482	23624.9
69.07045	21762.9
69.29104	1876.8
71.04977	2404.4
71.08594	3231.0
79.05471	12189.3
81.07046	89690.9
82.07365	3617.8
83.04974	7916.5
83.0862	24320.5
85.06519	12389.9
89.06013	2143.5
91.05476	8378.8
93.07036	43851.7
94.07366	2113.5
95.08599	127077.5
96.08917	7097.0
97.06516	10397.7
97.10175	7364.2
99.08089	36285.1
105.07019	38576.1
106.13043	2081.9
107.08588	123043.2
108.08956	3853.9
109.10155	82101.4
110.1047	3013.6
111.08076	4074.8
113.09594	2483.0
119.08574	74210.7
120.08884	2833.7
121.10139	108019.2
122.1048	3712.2
123.08063	4866.1
123.117	38230.3
125.09624	4826.7
131.08572	16484.3
133.10133	96508.1
134.1042	2424.7
135.08064	1811.3
135.11697	67917.1
137.09621	7629.7
137.13254	17146.5
139.1111	3646.9
143.08556	8493.0
145.10123	35003.8
146.75658	1915.0
147.11674	63311.9
148.11974	2834.4
149.09608	3948.3
149.13252	65137.5
150.13675	2873.3
151.11237	10456.3
151.14828	26220.0
153.12755	2443.1
157.10097	14094.1
159.11696	61391.5
161.09615	3366.0
161.13251	101641.5
161.14597	3908.2
162.13606	12304.4
163.1115	11174.6
163.14812	97212.7
163.16176	3801.3
164.15143	4744.5
165.12714	9769.1
169.10115	2919.2
171.11664	20365.5
173.13248	53636.0
174.13617	1963.0
175.11243	3999.7
175.14832	99959.2
176.15144	4519.7
177.12704	7874.4
177.16359	21748.9
179.14301	3981.6
183.11717	8501.6
185.13255	22417.5
186.13623	2369.9
187.14844	46241.5
188.15086	2884.9
189.00577	3705.7
189.12743	3487.9
189.16399	47129.1
190.16663	3739.3
191.14349	4392.8
193.15887	39064.9
197.1328	7728.6
199.14795	24427.2
201.16389	65109.9
202.16754	9688.7
203.14291	11578.1
203.17993	25623.6
205.01776	2451.6
205.15895	19617.0
205.1935	2182.8
211.14748	4177.3
213.16409	51865.8
214.16812	4383.6
215.17926	34590.5
216.1813	2224.8
217.1588	17408.5
217.19467	4278.7
219.17409	22471.5
225.16374	8363.7
227.1795	59942.4
228.1833	4307.6
229.19551	13798.2
231.17461	20510.1
233.19127	3677.3
239.17969	4775.4
241.19533	15182.7
243.20982	2295.7
245.19151	3285.6
251.17894	2878.8
253.19463	15188.0
255.21043	11404.9
259.20581	2002.4
267.21063	8764.5
269.22733	8362.6
271.20642	8633.2
279.21136	4801.9
281.22696	13924.9
283.24152	7825.4
285.22079	4290.3
293.22528	10209.6
295.24072	4607.6
307.24274	3609.8
309.2576	25537.6
311.2366	2481.2
313.2543	2185.4
325.25159	2735.2
339.26709	2703.6
363.3042	22993.4
364.31049	2231.8
381.31586	49671.5
382.31863	9751.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023V
PEPMASS=381.316223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 2.0319; sirius atomic difference: -1C, 2H, 2N, -1O; buddy atomic difference: 4C, 2H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023V
SCANS=625
ADDUCT=[M+H]+
EXACTMASS=380.30892314453104
FORMULA=N/A
SPLASH=splash10-001i-2429000000-0643f87f563be94024dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.58101	16.1
51.32181	15.4
51.56139	23.7
52.56916	14.4
53.15334	15.7
53.69126	15.2
54.07359	15.6
54.14459	15.6
54.28391	16.4
54.49553	16.8
55.77681	18.8
55.79751	16.9
57.59818	17.3
58.25893	15.6
58.33561	20.0
58.55564	15.4
58.79823	16.0
59.05132	17.7
60.05493	16.7
60.12806	15.3
60.23668	14.3
60.2821	15.0
60.31451	14.9
60.86197	14.6
60.95167	16.2
61.07124	16.6
61.56065	15.3
62.00334	18.9
62.0906	15.6
62.72486	16.4
63.82711	15.0
64.623	17.8
65.08163	17.5
65.08426	19.6
65.17963	16.2
65.30293	15.8
65.32633	18.6
65.54298	18.3
65.61948	17.1
66.38712	16.1
67.07057	16.9
67.44083	16.3
67.56328	16.5
67.81776	14.5
67.87733	21.1
68.89564	14.6
68.94185	14.5
69.1918	15.2
70.06134	16.6
70.94257	19.0
71.06347	15.4
71.11704	20.1
71.72073	17.0
71.75345	16.5
72.44808	15.3
72.70963	18.0
73.04578	19.7
73.41057	18.5
74.12917	18.6
75.15823	18.2
75.44891	16.2
75.62739	16.4
75.71487	15.4
76.68106	15.7
78.41504	15.5
79.05458	38.1
80.13646	18.1
80.28954	16.0
80.48425	18.4
80.9483	68.7
80.9701	16.1
81.07035	239.8
83.04959	17.4
83.08604	176.6
83.63976	15.9
85.10167	45.7
86.28213	16.0
86.56075	19.8
87.04462	27.4
88.50111	16.5
89.0002	20.7
89.56181	17.7
90.44901	16.4
91.05489	41.4
93.07059	105.9
93.81567	17.5
94.15956	16.9
94.8946	15.6
95.08628	354.4
97.06541	23.9
97.10188	121.9
97.92566	17.9
98.97595	56.3
99.04469	63.4
100.07647	172.4
100.64632	17.8
101.13945	17.7
102.34015	15.2
102.95383	20.3
105.0704	50.4
105.36336	16.0
105.61782	15.5
106.38269	16.5
107.04967	21.5
107.08624	148.3
107.80398	16.8
109.10184	224.8
109.52504	19.8
109.5778	18.2
109.6378	17.8
110.10509	20.1
111.08102	24.4
111.11735	44.4
111.27168	29.1
111.94827	16.6
112.81207	17.5
113.01586	16.9
113.43334	17.6
113.98804	20.3
114.26398	17.5
116.20954	16.9
116.98637	32.1
117.10278	34.1
117.18409	15.9
117.5671	15.8
119.08611	73.9
119.35142	24.9
119.5532	17.8
119.77924	17.9
119.92466	28.0
120.31096	16.4
121.06533	15.9
121.10176	118.9
122.63058	18.5
123.08091	52.6
123.11745	138.4
123.9237	16.1
124.07619	78.3
124.43587	19.9
124.89461	15.5
125.00014	40.4
125.00108	17.0
125.09652	26.3
125.61539	25.5
126.23435	18.4
127.36871	17.7
129.54752	18.3
130.68431	17.5
131.08585	52.6
131.38562	23.8
133.10172	83.8
134.03357	16.6
135.05585	78.2
135.08087	23.4
135.11734	89.5
137.06013	19.8
137.09648	36.4
137.1328	38.7
137.83211	17.0
140.6976	18.9
140.9639	35.0
143.08601	49.4
143.58459	19.6
145.06531	27.8
145.10175	91.5
146.81657	18.4
147.08083	18.7
147.11745	94.2
148.98544	17.0
149.06026	37.4
149.09656	17.0
149.13298	31.5
150.06667	20.9
150.19986	16.4
150.3756	16.8
150.47008	29.9
150.85233	19.1
151.14865	32.3
151.69017	17.4
153.10315	17.1
153.18849	17.4
156.38177	16.6
157.07574	17.9
157.10188	56.4
158.01477	17.8
158.97482	28.7
159.11768	113.4
160.12091	21.1
160.90414	17.5
161.09677	20.6
161.13318	52.5
161.72121	17.8
163.0761	44.1
163.14888	20.0
163.53877	19.8
165.02518	18.7
167.08234	156.7
169.0977	17.5
169.10182	40.1
169.14432	29.2
169.73093	18.2
170.25491	16.5
170.68265	18.8
171.07661	18.4
171.11751	52.3
173.09686	111.5
173.13316	68.8
175.11246	74.3
175.29332	18.7
176.75374	19.3
176.81708	19.3
177.0441	17.9
177.16431	18.5
178.60036	17.2
179.18002	36.9
179.31001	18.6
180.81041	20.1
181.10197	21.3
182.08177	107.3
182.61183	18.7
182.89424	17.6
184.04948	23.5
184.07401	176.1
184.59769	29.7
185.13315	69.1
186.25642	20.7
186.50279	20.6
186.78564	17.9
187.11237	30.7
187.14873	44.1
187.6387	18.6
189.61478	17.4
195.11732	59.5
195.69902	16.3
196.89772	19.2
197.04369	19.5
197.1329	44.3
199.10814	62.0
199.1123	16.8
199.14871	44.1
199.22542	29.2
200.44051	20.2
201.12801	39.4
203.02341	19.5
206.11818	20.1
206.24519	78.7
206.43768	18.3
209.13318	59.8
211.14883	64.3
211.88008	19.1
212.5854	17.6
213.1282	69.0
213.16457	53.8
213.19897	16.1
215.144	38.0
215.18044	29.9
217.59673	18.1
222.15517	19.6
223.14908	44.6
225.16479	59.7
226.18129	18.1
227.1443	114.2
227.18033	31.1
232.79819	18.1
234.48402	17.7
234.96135	109.0
237.16495	111.3
237.72182	18.1
238.53238	18.5
239.18053	33.4
239.61465	19.2
242.74115	16.0
243.1752	32.6
245.22734	48.0
246.55367	16.3
246.8757	16.8
246.88652	16.0
251.00658	20.5
251.18051	84.3
252.97174	56.3
253.19614	18.6
254.16747	21.1
254.77866	19.0
255.03041	19.9
255.17545	85.0
255.21178	82.4
260.11072	17.4
263.18069	20.4
265.19623	66.1
265.85251	17.4
267.21155	30.9
268.04498	17.4
268.18329	40.4
268.63953	19.4
268.90286	18.7
269.01389	88.7
269.01721	55.2
269.19107	96.3
269.22729	48.9
270.08978	16.1
271.24323	21.7
271.28384	16.8
271.93353	18.0
272.7424	28.3
277.63391	16.7
279.21167	35.7
281.24542	16.8
283.24307	102.6
287.90985	17.9
289.25351	19.4
293.22729	61.3
295.5145	19.7
298.9537	36.5
300.19058	18.5
304.2977	18.5
306.28012	276.1
307.24292	45.3
307.26416	1076.7
309.27069	50.3
310.58231	17.5
310.73526	17.1
310.84995	20.6
311.23785	44.7
311.72897	16.4
312.68109	16.9
313.08777	16.2
317.25949	51.9
319.03415	20.0
319.76089	16.9
321.21069	22.0
321.25833	66.2
322.13641	21.8
323.16364	292.0
323.27435	47.1
323.72559	17.7
324.39325	19.3
325.06332	21.9
325.07953	21.2
325.25348	39.7
327.78256	17.8
333.19016	16.9
335.19843	18.9
335.27435	28.5
337.28979	26.3
337.37354	18.3
338.00195	17.1
339.22113	80.1
343.24072	177.5
344.7149	17.5
345.2377	222.3
349.28583	255.4
353.28458	20.7
353.54803	17.3
357.05624	17.0
358.05344	16.8
361.2811	20.0
361.49188	17.6
363.13144	17.6
363.30554	558.1
363.30963	28.8
363.34607	39.6
364.15146	18.4
367.0148	29.0
372.08365	16.1
380.10669	35.6
380.78561	17.9
380.81656	19.9
380.90393	18.0
381.04559	20.3
381.05832	28.6
381.07108	75.1
381.10992	98.9
381.11462	878.7
381.12146	113.8
381.12695	319.3
381.1347	21.5
381.14194	53.2
381.15924	34.4
381.16516	32.5
381.17059	27.1
381.19678	35.4
381.20236	18.6
381.20703	20.2
381.21448	309.3
381.2233	17.7
381.22531	15.7
381.24341	69.1
381.26501	83.7
381.27515	32.6
381.27963	199.3
381.29877	56.4
381.31186	201.0
381.31628	1354.3
381.34332	48.6
381.34863	31.8
381.35663	107.9
381.37387	47.3
381.38419	30.1
381.39322	106.1
381.42923	105.1
382.04062	35.4
382.05377	49.0
382.06592	28.6
382.07883	45.8
382.11182	35.4
382.11282	38.9
382.11771	202.6
382.12244	776.3
382.12924	72.8
382.1347	213.7
384.0004	101.2
386.32901	16.2
387.03088	17.3
387.29645	18.3
388.46814	16.7
388.48102	17.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023W
PEPMASS=383.29434
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 4.01; sirius atomic difference: 3C, -2O; buddy atomic difference: 3C, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023W
SCANS=626
ADDUCT=[M+H]+
EXACTMASS=382.287039622677
FORMULA=N/A
SPLASH=splash10-053s-1932000000-b796af4068b31bfbe89e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05468	6868.0
57.07027	6053.9
67.05454	6906.1
69.03397	1552.6
69.07017	12455.1
71.04931	3003.4
71.0856	1477.1
71.64015	984.8
73.72525	1059.8
79.05447	5182.8
81.06997	29106.9
83.04946	2691.4
83.08561	12798.7
85.06476	3336.1
86.17732	1140.0
91.05412	5365.4
93.06983	16475.7
95.04913	3352.8
95.08547	42250.4
97.06499	6809.4
97.10093	6849.4
99.08082	2068.0
105.06982	24196.8
107.07853	2700.7
107.08542	32362.7
109.06495	3861.8
109.1011	33646.1
111.08035	5287.4
111.11677	3165.2
113.09595	3046.9
115.38297	1190.8
117.06987	5390.9
119.08549	22366.7
121.06457	4705.5
121.10104	29624.4
123.08055	7463.9
123.1167	22736.7
125.09602	31000.7
129.06981	3191.3
131.08543	17626.5
131.25937	1216.8
133.10101	25671.7
135.08031	3114.5
135.11664	22144.7
137.09624	4935.8
137.13211	12780.5
139.07533	1847.2
139.11163	3305.7
139.14845	1354.8
140.56859	1308.3
143.0854	8320.2
145.10104	25844.1
147.08031	5650.5
147.11671	31431.7
149.09583	8841.7
149.13237	15817.9
151.11162	10357.9
151.14799	5166.8
153.09073	1764.4
155.08545	2531.7
157.10104	17480.1
159.08051	7844.3
159.11685	26842.0
161.09653	6736.4
161.13255	16136.6
163.07516	2674.6
163.11172	8475.4
163.14804	14241.7
165.09099	1726.7
165.12718	14664.5
169.1008	8284.9
171.11668	24839.3
173.09605	5225.0
173.13232	33072.4
174.90938	1294.1
175.11168	4900.4
175.14818	14529.9
177.09105	2542.0
177.12781	6668.7
177.16341	8903.8
179.10648	1673.4
179.14328	4533.3
181.10135	1553.4
183.11685	8147.6
185.09549	1816.4
185.13223	18340.4
187.11134	4153.9
187.14815	18043.9
189.12717	5747.5
189.1633	10073.9
191.14294	24762.9
191.17921	8480.6
193.12175	1528.4
193.15836	4714.1
195.11714	2914.5
197.13235	8044.9
199.11224	2741.8
199.14758	12663.0
201.12695	7085.6
201.16409	9683.3
203.14299	6983.3
203.17934	5376.5
205.12291	1953.5
205.15839	8305.3
205.19412	7926.7
209.13222	4944.2
211.1478	7294.7
213.1281	4339.0
213.1636	13386.0
215.14342	12293.7
215.17923	6192.4
217.15872	18461.0
217.19382	2094.6
219.13783	1946.5
219.17421	7132.9
223.14728	3859.2
225.16422	6677.7
227.14314	5532.0
227.17921	8750.4
229.15891	4072.9
229.19484	2993.6
231.13792	2369.0
231.17412	10080.3
233.11391	1584.3
233.18938	1509.6
237.164	2237.4
239.1799	2392.5
241.15938	3987.8
241.19501	5917.7
243.17404	3486.7
243.2095	1714.2
245.15359	3920.7
245.19041	2137.8
249.16042	1403.2
251.17917	3302.0
253.19499	4283.6
255.17419	2635.3
255.21284	1727.8
257.19016	3580.3
257.22409	1551.4
259.16745	1531.6
259.2052	4099.0
265.19391	2162.4
267.21075	6718.3
269.19067	4009.9
269.22711	1898.2
271.20523	10273.4
273.18466	2013.7
273.22144	3402.8
279.21057	1692.9
281.19043	2684.0
281.22589	5183.2
283.21027	2215.2
283.24225	6605.5
285.2215	4572.0
295.20609	4523.9
299.23734	3429.1
303.54825	1630.6
305.22614	1933.4
307.24359	2509.4
309.22009	3777.2
313.21573	2803.9
321.25812	4374.6
323.23859	2994.4
323.27307	17126.6
325.25278	15445.5
337.25162	2988.6
337.28949	2445.0
339.26672	9332.0
341.28418	11749.8
347.27432	2942.9
365.24677	2865.4
365.28357	42901.4
383.25769	6982.2
383.29459	101186.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023X
PEPMASS=383.294421
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 4.0101; sirius atomic difference: 3C, -2O; buddy atomic difference: 3C, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023X
SCANS=627
ADDUCT=[M+H]+
EXACTMASS=382.287120936991
FORMULA=N/A
SPLASH=splash10-01q9-2933000000-e6f016bb09ab09d712b5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.0552	1000.7
55.05469	6821.3
55.70253	1042.9
57.07027	1983.2
67.05447	3730.7
69.07014	10932.4
71.04935	2139.6
71.08583	1212.5
76.03014	1152.8
79.05428	4085.6
81.0699	18147.3
83.04919	2443.8
83.08559	9313.0
85.06487	3265.5
91.05418	2379.0
93.06989	9196.8
95.04918	3543.1
95.08544	31612.0
97.06477	5417.6
97.10143	7927.9
99.04411	2073.7
99.08041	1333.3
105.06973	10360.1
107.08551	21477.5
109.06484	2855.8
109.09412	1954.4
109.10108	23206.0
111.04379	2480.5
111.08028	1790.7
111.1168	3460.4
117.0694	1487.3
119.0854	15037.5
121.06427	1888.4
121.10117	16102.8
123.08022	12954.3
123.11668	15658.1
125.05914	2501.3
125.09586	1896.4
125.13192	1861.3
127.07505	2384.0
131.08511	8351.9
133.10086	12548.6
135.08008	3149.7
135.11668	12440.0
137.09583	1719.9
137.13231	11290.1
140.57141	1159.1
143.08556	4476.4
145.10129	12502.8
147.08031	3260.5
147.11682	15594.1
148.12279	1407.9
149.09625	2231.2
149.13237	16463.0
151.07498	1463.0
151.11172	2264.0
151.14789	6141.2
153.09048	2958.1
157.10104	10447.4
159.08023	3849.5
159.11685	14614.2
161.09581	5053.8
161.13254	10218.5
163.07521	14292.2
163.11064	2177.5
163.14806	66432.4
165.12675	1346.1
167.10666	4218.1
169.1004	3519.4
171.11673	9368.6
173.09572	3886.2
173.13281	9542.0
175.11159	2964.9
175.1479	35469.7
177.09073	4557.6
177.16382	14165.4
179.10643	2363.1
183.11562	5664.6
185.09532	1786.8
185.13255	9820.4
187.11156	3447.2
187.14809	10174.6
189.0907	1709.3
189.12787	5594.1
189.16345	14136.4
191.10684	4362.2
191.1427	1374.9
191.17815	5610.1
193.12106	1452.9
195.11641	1770.6
197.13199	4806.6
199.14784	7431.4
201.12755	2283.8
201.16368	11063.4
203.14232	4797.3
203.17862	7186.0
205.12244	2815.1
205.19487	6159.3
207.13728	1476.3
209.1319	3301.5
211.14738	3314.6
213.12741	4356.3
213.16333	4767.0
215.14258	7123.7
215.1792	5204.0
217.12347	1667.4
217.15857	2474.7
217.19478	10917.3
219.13728	1943.9
223.14856	2433.4
225.16339	3322.9
227.14282	6056.4
227.17902	4996.9
229.15823	4727.0
229.19464	3074.6
231.13779	3673.8
231.20982	2260.2
233.15282	2507.5
239.14255	1632.9
239.17886	2250.6
241.15808	3693.4
241.19478	6352.2
243.21077	2871.0
245.15356	4855.7
245.22432	1314.3
253.19417	3691.8
255.17354	2781.3
255.21013	10742.5
257.22568	10151.5
259.16965	3615.6
259.24252	3256.8
261.53363	1183.6
265.19522	2440.6
267.21063	3707.5
269.19229	1852.5
269.22583	8796.0
271.20456	1212.8
273.18381	2301.7
275.10989	1365.7
277.19446	1417.0
281.19064	1232.2
281.22577	2875.0
283.24216	7133.8
285.22034	2374.4
287.19904	2779.7
295.24036	2181.6
297.25766	3308.3
299.20035	4093.6
301.21664	1841.4
307.24109	2867.9
311.27206	3844.9
313.21698	2091.7
321.25696	2996.3
323.2392	2007.7
323.2706	6667.6
325.25211	2975.9
327.23151	1739.6
337.28784	1445.4
339.26782	2494.6
341.24503	2412.9
341.2825	2680.9
347.27322	5081.9
355.30023	2336.7
365.24222	2380.2
365.28363	24215.1
383.25549	10611.8
383.29431	109048.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023Y
PEPMASS=383.294465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 4.0102; sirius atomic difference: 3C, -2O; buddy atomic difference: 3C, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023Y
SCANS=628
ADDUCT=[M+H]+
EXACTMASS=382.287165359088
FORMULA=N/A
SPLASH=splash10-001i-2933000000-e6b3887c43258f26eeb7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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56.87591	5802.0
57.07033	40672.0
59.0491	6129.5
66.20248	5110.7
66.95884	4513.9
67.05453	58221.7
69.07013	171627.5
69.07374	7182.1
71.04882	23981.2
71.08539	14768.7
72.41269	5602.9
76.87849	5216.0
79.05425	49190.2
81.03348	7215.7
81.06999	285591.2
81.07444	12306.4
83.04929	49859.2
83.08554	106291.5
85.02792	5351.8
85.06487	41784.3
85.101	7546.6
91.05401	29818.6
92.896	7187.0
93.06984	123649.7
93.68053	5456.5
95.04924	61104.6
95.08549	385346.9
95.09111	14437.3
97.0647	49474.0
97.10111	72207.8
99.04352	14777.9
99.07986	6560.2
105.06332	8722.9
105.06973	117721.7
107.08543	232345.6
109.0647	123615.3
109.10112	308426.7
111.04306	5572.9
111.08049	28907.7
111.11678	40480.1
111.35088	5668.2
113.05906	11202.7
117.06908	20119.2
119.0854	196154.2
121.06382	21348.0
121.10106	235157.4
123.04369	5691.8
123.08027	100164.2
123.11666	198090.5
125.05955	82457.9
125.09527	20860.8
125.13219	26459.5
127.06685	5644.7
127.0752	83554.1
127.11122	5486.7
129.06903	13174.5
131.08542	120085.5
133.06403	11998.7
133.10103	189464.0
135.08032	63619.2
135.11658	173813.1
137.05904	9384.3
137.09619	58097.0
137.13231	180439.7
139.07431	20652.6
139.11119	9017.1
141.06984	11669.7
142.07758	7408.6
143.08537	84394.4
145.08977	8310.5
145.10104	185173.3
147.08028	27402.1
147.11665	190840.8
149.09619	64843.4
149.13239	477377.2
151.07507	8753.3
151.11076	23136.7
151.14748	21477.8
153.09081	31634.9
155.08488	29225.6
156.0923	8160.2
157.10121	118374.1
159.08029	45431.8
159.11676	193115.5
161.09589	75798.4
161.11931	7323.1
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163.07423	17676.9
163.11163	72893.1
163.14799	471975.0
165.09062	12424.3
165.12662	16839.3
165.16319	12819.8
167.10632	13686.1
169.08914	6529.8
169.10085	71481.7
170.108	6627.0
171.10287	8377.8
171.1167	152092.0
172.12286	6701.5
173.09621	62721.6
173.11804	7566.9
173.13234	198220.5
175.11206	61478.8
175.14789	271194.2
177.09087	98763.4
177.12721	32200.5
177.14966	9634.9
177.16357	137199.5
179.08502	5853.0
179.1057	25120.0
179.14197	6669.7
179.17876	7918.5
181.10037	18829.1
182.10809	9060.7
183.11658	100759.2
184.1237	6558.2
185.09595	13787.2
185.13242	179675.6
187.11166	53953.6
187.14795	153466.8
189.09102	7234.9
189.1273	82552.7
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189.14722	10725.6
189.16362	156530.7
191.10617	41418.7
191.14189	26020.9
191.17926	157281.9
193.12175	21261.9
195.11565	27229.8
197.13208	84215.0
198.13809	8195.5
199.1106	24419.8
199.12926	6696.2
199.14799	135553.9
201.12741	55160.7
201.1635	90118.8
203.10576	9861.1
203.14262	66586.0
203.17963	60788.9
205.12115	23318.1
205.15826	19771.7
205.19487	42607.6
207.13747	14356.5
209.13251	54721.4
211.14806	61757.7
213.12848	42292.0
213.16367	93402.3
215.1434	56011.5
215.17882	55607.9
217.12302	10470.4
217.15884	54309.5
217.19426	56810.8
219.13847	31726.3
219.17274	7833.7
221.13153	9237.6
221.15263	19004.4
223.1478	46559.9
225.16339	61815.0
227.14305	190673.3
227.17801	70208.0
229.159	57559.5
229.19449	54878.3
231.13785	44579.2
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231.21089	32181.9
233.15411	33319.7
233.18973	8631.1
235.16902	8677.5
237.16406	32953.5
239.17969	36801.8
241.15822	111195.1
241.19487	49458.4
243.17441	32791.5
243.20987	46075.2
245.15334	81936.2
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245.22418	6803.7
247.16827	23136.4
251.17928	32649.7
253.15965	10315.9
253.19356	30059.3
255.17416	55247.3
255.21066	50005.9
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257.22604	226332.0
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259.1951	9976.7
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261.18475	6229.4
261.21994	10193.0
263.17905	11480.8
265.19507	28249.4
267.17203	7674.9
267.20996	33860.6
269.19131	37683.2
269.2254	47837.5
271.20435	8413.1
271.23993	6661.7
273.18521	31052.7
277.19473	16677.4
279.2114	8616.7
281.18887	21018.3
281.2254	42632.4
283.20541	25011.4
283.2413	111550.4
285.18863	10460.5
285.21976	30392.4
287.19968	10450.3
287.23654	6994.7
291.21106	19668.8
295.20502	31645.7
295.24127	26211.6
297.22672	10050.5
297.25717	30683.7
299.20062	18995.4
299.23596	13576.0
301.21643	13741.1
301.64929	6033.3
305.22458	7161.0
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309.22083	22343.8
309.25388	6189.8
311.23593	6722.1
311.27316	9850.7
313.21744	9772.8
321.25723	32598.2
322.22836	7477.8
322.26373	11023.5
323.23758	14764.1
323.27277	124195.4
325.25223	196519.8
327.23151	14783.6
337.25128	11748.5
337.28824	70603.8
339.26755	24393.3
341.24802	10447.2
341.28406	42712.5
347.27271	95269.3
353.28372	10990.3
355.29947	74618.4
365.28366	779024.8
383.29425	1533872.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000023Z
PEPMASS=383.294627
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 4.0103; sirius atomic difference: 3C, -2O; buddy atomic difference: 3C, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000023Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000023Z
SCANS=629
ADDUCT=[M+H]+
EXACTMASS=382.287326833246
FORMULA=N/A
SPLASH=splash10-001i-3933000000-8c3c5d43360eadf0aa69
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.04941	2009.4
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129.07016	1979.0
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135.11674	25235.3
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137.13243	5057.4
139.11186	2385.1
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144.0808	7783.9
145.10123	21606.3
147.08089	2390.8
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149.05943	1421.7
149.09642	3755.2
149.13266	19202.5
151.112	6760.3
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153.09085	1755.5
154.50862	1641.8
155.08578	1906.1
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157.1011	9438.5
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159.11688	20674.0
161.09578	3504.5
161.13243	27191.0
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165.09065	2326.3
165.12729	4066.5
169.10077	4892.8
171.09178	4278.3
171.11647	8403.4
173.09636	2051.1
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175.09694	2656.0
175.11211	2779.0
175.14787	13618.6
177.12709	3260.3
177.16385	6217.3
183.11664	7011.8
185.13255	8000.5
187.14856	13100.5
189.11191	3300.6
189.12762	3085.7
189.16389	9030.1
191.14288	2193.7
191.17929	1758.7
195.11682	3033.2
197.13287	6716.6
199.14778	11419.2
201.10291	2114.2
201.12576	1588.3
201.16402	13577.2
203.14359	3988.4
203.17926	9225.0
209.11475	3379.0
209.13266	2099.6
211.14816	6411.6
213.11073	2192.3
213.1292	1890.1
213.16417	11042.8
214.08658	4944.7
215.14346	3718.4
215.17952	13099.6
217.15823	3728.2
217.19495	2885.2
219.17395	1497.4
221.19179	1448.2
223.14821	2447.9
225.16382	6160.4
227.17972	6979.2
229.15883	7903.6
229.1956	4108.2
231.17465	2411.0
233.19148	2648.3
237.16478	2385.6
239.17953	9097.0
241.19565	8330.9
243.17424	4124.0
243.21126	3463.3
243.77339	1670.4
245.18999	2772.2
247.20306	1371.9
251.1792	3108.6
253.15889	1461.7
253.19592	9315.7
255.17366	2103.6
255.21124	6509.8
257.19019	11262.9
257.22519	3371.8
265.19543	2045.1
269.18982	9319.9
269.22195	1607.9
271.2052	6802.5
273.22098	4636.7
281.18921	1776.2
281.22662	4494.2
283.20526	5327.6
283.23999	2197.1
285.18527	3164.8
295.20798	2543.4
295.24191	8179.1
297.22009	2467.3
299.23709	2797.3
301.21524	2663.9
301.25092	2373.6
307.24207	1778.0
309.22211	3211.8
311.23703	2987.4
313.25259	3641.9
319.22519	15009.5
323.23672	5157.9
323.27347	4471.6
325.25259	6303.2
327.26602	2418.2
339.26828	3382.3
347.27448	7334.2
365.24539	1210.5
365.2829	38066.4
365.32101	5641.4
383.21826	20273.6
383.25751	6771.7
383.29428	87246.1
383.33316	31435.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000240
PEPMASS=383.294702
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 4.0104; sirius atomic difference: 3C, -2O; buddy atomic difference: 3C, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000240
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000240
SCANS=630
ADDUCT=[M+H]+
EXACTMASS=382.28740170457
FORMULA=N/A
SPLASH=splash10-008a-2933000000-6bcce7a9d7def9be5216
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.03408	1795.8
57.07023	8529.5
67.0545	11785.5
69.03356	2014.8
69.06657	2035.6
69.07014	26628.0
71.04943	2395.1
71.08556	2433.3
73.06477	1552.6
73.83382	1283.2
79.05429	8402.4
81.06998	53012.4
83.04923	3510.9
83.08558	19898.8
85.02862	1271.3
85.0646	5096.9
85.10103	1591.0
88.72591	1270.1
91.05405	9431.8
93.06982	20428.8
95.049	3722.9
95.08544	71836.5
97.06469	7792.3
97.10099	14719.5
99.04363	2314.0
99.08015	4767.8
99.24949	1439.3
105.06982	26400.0
107.08538	35597.4
109.0646	6436.0
109.10109	59900.2
111.08079	9321.6
111.11652	6445.5
113.09594	1952.6
117.06972	14295.4
119.08538	36600.5
121.06473	9863.4
121.1011	38981.9
123.08052	8065.9
123.11668	43961.4
125.08732	2722.8
125.09591	23698.2
125.13213	3524.7
129.06984	4710.9
131.0854	29851.1
133.06476	2589.7
133.10098	28776.0
135.08035	7829.6
135.11676	31228.2
137.0959	8946.1
137.13245	34573.4
139.0746	2503.1
139.11179	2632.4
141.06978	2452.6
141.90561	1811.6
142.07779	2526.9
143.08542	16979.8
145.06464	1832.4
145.10097	40673.5
147.08054	23282.1
147.11662	37424.4
149.09602	9514.0
149.1324	28463.3
151.11165	9826.6
151.14787	7858.1
153.12799	1684.0
155.08536	6093.7
157.1011	26169.6
159.08031	24678.1
159.11678	31614.6
161.09579	12499.4
161.13234	20946.0
163.07513	5904.5
163.11166	11822.1
163.14795	26709.5
165.09068	3314.9
165.12729	13055.1
165.16356	2831.1
169.10115	16741.4
171.07919	1888.4
171.11658	37071.4
173.09618	16943.7
173.13226	34168.6
175.112	9495.4
175.14821	12463.1
177.09088	5990.2
177.12735	8453.3
177.16359	20914.8
179.10674	3219.0
179.14275	2986.7
179.99553	1764.0
181.10039	3677.0
183.11636	17953.1
185.09622	6154.5
185.13252	19377.3
187.11169	11158.3
187.14784	20454.3
189.12761	11658.5
189.16367	13323.0
191.10681	2292.8
191.14288	18182.4
191.17918	30166.0
193.15868	4754.5
193.19566	3810.6
195.11665	4363.5
197.13219	15840.7
199.11127	3017.5
199.14772	21006.7
201.12714	15922.5
201.16417	12895.1
203.10605	2025.3
203.14313	9708.2
203.17877	11885.4
205.1223	4221.1
205.15868	5653.9
205.19499	27901.7
207.11723	2331.2
207.13622	2260.0
209.13187	8111.8
211.11328	2225.6
211.14816	8027.7
213.1279	12119.8
213.16312	15767.7
215.14304	16978.0
215.17848	8110.8
217.1227	1806.8
217.15837	14095.0
217.19458	3597.9
219.13741	3217.8
219.174	5489.2
221.1328	2072.6
221.18874	2320.3
223.14761	5778.8
225.16335	7552.6
227.14336	14637.4
227.1786	10462.6
229.15823	8039.5
229.19473	5479.4
231.13713	3997.1
231.17393	9881.8
231.20917	1868.5
233.15289	2199.2
235.14774	3380.8
237.16304	3682.3
239.14262	2293.7
239.1788	5760.8
241.15862	8865.9
241.19502	7072.0
243.17436	4308.5
243.20992	4096.2
245.1534	6522.5
245.1893	5860.5
245.22592	1709.2
249.16383	2887.1
251.17961	4127.0
253.19496	8846.4
255.17409	7495.0
255.21022	3419.2
257.18964	4624.9
257.22522	2256.5
259.16724	2972.2
259.20596	2168.1
265.19461	4069.8
267.17407	4991.2
267.21033	7385.0
269.18988	6018.7
269.22495	4934.3
271.20627	7359.9
273.22198	3772.5
277.19626	2530.0
281.19116	3858.4
281.22614	9828.8
283.20578	4431.0
283.2413	6066.6
284.96182	1576.0
285.18616	1710.4
285.22031	2061.5
287.19958	2284.0
295.20566	3002.8
295.23923	3209.3
297.25516	1746.0
299.23645	2982.2
307.20438	2140.8
307.24136	4235.9
309.22079	4528.8
311.23639	1938.1
313.21454	3086.4
321.25757	9875.3
323.23911	5013.5
323.27267	99499.4
325.25223	15552.5
337.2514	3220.6
337.28848	4713.6
339.26785	15351.5
341.24625	2701.8
341.28354	14058.7
347.27438	9957.8
365.28397	65038.4
383.21545	6016.5
383.29407	175543.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000241
PEPMASS=384.289078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 5.0048; sirius atomic difference: 2C, -1H, 1N, -2O; buddy atomic difference: 2C, -1H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000241
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000241
SCANS=631
ADDUCT=[M+H]+
EXACTMASS=383.281777909666
FORMULA=N/A
SPLASH=splash10-053r-2965000000-cd5e3d7eac34aa102dab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.0546	8186.7
56.05779	856.5
57.07022	9610.4
58.06528	1264.1
62.06024	11392.5
67.05434	6755.4
69.07002	16173.9
70.29826	3082.4
71.08569	13782.9
72.0443	1331.3
72.08088	13634.2
75.90463	967.8
79.05422	5293.2
81.07	19778.4
83.04903	1514.5
83.08561	13899.2
85.10083	1190.3
86.02347	3845.1
86.06032	914.7
88.03937	1651.6
91.05434	1474.1
93.06999	8744.2
95.04838	981.2
95.07997	1140.9
95.08562	24682.6
97.02837	4248.0
97.06473	4854.9
97.09608	901.7
97.1013	14847.8
102.05482	1079.9
102.09106	986.0
105.03661	1235.7
105.07	10280.4
107.04919	48925.1
107.08556	22647.3
108.05225	1732.2
109.05785	1098.5
109.06487	27579.2
109.10122	38734.5
110.10461	3145.7
111.0439	3167.5
111.08035	1268.6
111.11666	3325.1
112.07491	1046.5
114.05503	6692.1
117.06983	1193.3
119.08562	20293.8
120.05743	10094.1
121.06454	3609.7
121.09339	1263.6
121.10129	19314.9
122.10459	880.3
123.04482	822.3
123.08002	1899.9
123.10763	958.5
123.11678	17692.5
125.05956	3358.5
126.09144	869.1
127.11175	11698.3
128.07036	1814.4
131.08551	6556.5
133.06511	10153.8
133.10126	29795.7
134.10469	1451.3
135.04366	806.4
135.08029	1442.6
135.11685	16460.9
137.05954	2008.5
137.1326	8720.4
139.03984	782.8
139.07516	1325.5
140.10718	950.5
141.07014	937.0
143.08577	10287.5
145.10129	12565.4
147.08022	3516.5
147.11682	23619.1
148.1201	900.9
149.07463	984.9
149.09584	4785.7
149.13252	24281.6
150.09106	3622.6
150.13727	1035.2
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151.11198	1223.7
151.14795	1658.9
153.05435	6215.3
154.08595	852.8
155.07036	1595.4
155.08536	1126.0
156.10175	986.1
157.06474	908.3
157.10127	32888.2
158.10518	2886.6
159.08009	1480.8
159.1171	14471.4
161.09575	1732.8
161.13278	19275.3
163.11137	1449.4
163.14766	9221.4
164.15205	925.1
168.10205	12848.2
169.10208	5551.7
171.06496	4078.9
171.07889	884.4
171.1167	19282.3
172.12048	1335.3
173.09627	2963.5
173.13249	23305.5
174.13593	3446.8
175.112	24142.3
175.14801	14413.8
176.11629	1452.2
177.09088	977.6
177.12715	3272.2
177.1636	4702.5
181.04958	49285.4
181.10129	1548.3
182.11784	842.5
183.11668	7909.4
185.09531	968.4
185.13258	13409.2
186.13661	1144.0
187.11171	1706.4
187.14857	19226.5
188.14084	888.0
189.12727	3768.5
189.16312	5889.3
190.1223	9925.2
191.10583	969.5
191.12407	776.8
191.14252	1295.5
192.10239	930.7
194.08145	3792.1
194.11681	898.7
195.11676	1687.8
197.13306	14813.5
198.13684	1603.8
199.06021	6673.2
199.11218	3011.2
199.14827	17015.2
200.07265	1084.9
200.15086	1265.4
201.12683	3776.2
201.16383	20987.7
202.16696	1736.7
203.14278	3917.3
203.17891	3571.9
204.13742	1575.9
205.12003	951.1
207.11719	955.9
209.13284	6164.6
211.14825	22075.4
212.15157	1792.7
213.13022	1358.2
213.16391	49079.8
214.16653	4211.1
215.10622	960.5
215.14284	5203.3
215.17931	5300.2
216.13846	3493.8
217.12268	1482.3
217.15843	4845.0
218.08099	990.8
221.1338	936.5
222.1355	773.6
223.11217	1096.9
223.14853	6379.1
224.16426	3681.2
225.12766	1564.1
225.1637	11670.8
226.16821	1278.3
227.14452	1464.6
227.1794	37272.5
228.13919	779.1
228.18256	3700.7
229.15863	1801.8
229.19475	1859.3
230.15372	3477.6
231.13725	1038.2
235.14896	1474.3
237.1291	880.0
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237.2211	10467.3
239.17917	11531.0
241.1601	1273.6
241.19522	8984.1
242.1541	8897.0
242.19945	927.8
243.211	1012.9
244.16907	3554.7
245.15312	1330.7
248.16505	1054.6
249.1647	1669.4
251.17938	18275.7
252.18303	3073.1
253.15707	986.5
253.19463	4828.6
255.1225	6730.9
255.17426	1351.0
255.21092	1561.2
256.17059	3280.4
257.15268	1599.9
257.22409	1006.0
258.18524	1755.0
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263.14557	956.9
263.17865	997.4
265.19519	6640.1
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269.18875	3367.7
269.22635	1668.5
270.18619	5250.1
271.1665	1177.1
274.18066	8241.5
275.18567	1172.9
279.17349	3053.7
279.20868	1472.6
281.22601	5060.5
282.18561	1361.1
282.22919	1103.3
283.24194	141912.0
284.20026	987.8
284.24344	18558.4
284.26801	2717.2
288.19409	1516.1
293.1889	5143.7
296.20343	3480.5
297.18359	1705.4
297.25647	6784.5
301.29297	5186.0
305.22604	5615.9
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310.21902	837.3
311.1987	1355.7
311.29626	1810.9
314.11746	1031.3
321.25726	34683.9
322.26004	6321.7
325.25235	29470.2
326.25458	3181.3
331.24112	3204.0
339.26837	4679.7
340.27185	833.0
342.24609	993.3
343.06271	817.2
349.25235	17613.7
350.25464	3891.2
358.50775	877.3
366.20999	13312.0
366.27917	88253.9
366.37262	18823.4
367.20975	2911.7
367.26596	21871.2
367.37585	5071.2
368.26541	4701.6
368.35242	3128.5
369.18109	1115.2
383.29102	2899.4
383.40683	13733.9
384.15131	1061.7
384.20071	11174.6
384.24881	6037.2
384.29028	45496.0
384.40256	5750.1
385.10431	2843.3
385.17255	2739.9
385.22015	5890.7
385.29529	15882.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000242
PEPMASS=384.2885
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 5.0042; sirius atomic difference: 2C, -1H, 1N, -2O; buddy atomic difference: 2C, -1H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000242
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000242
SCANS=632
ADDUCT=[M+H]+
EXACTMASS=383.281200442397
FORMULA=N/A
SPLASH=splash10-005c-1449000000-420a4fbf492715dd2417
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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104.2098	4635.2
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107.08596	137024.5
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121.09164	4996.2
121.10051	131216.4
123.07968	10236.7
123.11725	21187.5
127.07498	5169.4
131.08565	7626.7
133.10121	53155.4
135.11635	133488.0
135.42812	4634.1
137.13309	6262.8
141.08977	5519.5
145.10085	25138.4
147.11571	109944.1
149.09706	6674.3
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153.0918	36141.4
155.10532	8301.4
159.11713	39397.8
161.09575	6026.3
161.13249	174772.7
163.11185	27228.6
163.14751	93039.4
167.10564	128647.5
171.11604	8090.1
173.13156	36963.3
175.14729	261027.4
177.12711	5061.9
177.16289	18803.6
179.10628	34491.6
181.1218	205854.3
182.12691	4867.3
184.07249	11178.2
185.13103	16255.2
187.14702	60119.9
189.16391	129938.1
191.14337	4683.5
193.12157	38401.3
195.13707	42361.1
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199.14847	19700.6
199.23912	4533.0
201.06528	5484.1
201.16251	175569.3
202.1676	5362.2
203.18013	21705.7
205.15837	7704.0
207.13742	59703.8
209.15376	9078.2
211.14734	26280.7
213.1638	37191.5
215.14317	18675.7
215.17909	224773.2
217.19286	6826.7
221.15295	43382.9
225.16516	6930.9
227.17853	61359.0
229.15897	20402.7
229.1947	82719.5
233.15193	49009.3
235.16658	33913.2
237.16342	10108.5
241.19411	7161.5
243.17439	17495.9
243.20985	58656.2
245.19006	4919.1
247.16901	61707.7
249.18585	52984.6
251.17816	21457.4
253.19499	6222.8
255.17435	4922.5
255.20914	11008.6
255.34453	5613.3
261.18555	72260.0
263.20291	5104.4
265.19467	42587.2
267.20834	73495.0
269.18741	10552.9
273.18552	17872.8
279.21017	6466.0
281.22559	120946.2
283.24002	821292.9
284.24545	40288.3
287.20099	43337.8
297.22815	6297.9
297.25662	57232.4
307.24271	713233.9
308.24612	38175.0
325.25116	1639687.2
326.25391	81876.8
343.26221	1741678.2
344.26541	87215.1
366.3175	5680.6
384.28732	165402.0
384.33057	12952.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000243
PEPMASS=385.308063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 6.0238; sirius atomic difference: 3C, 2H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000243
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000243
SCANS=633
ADDUCT=[M+H]+
EXACTMASS=384.30076267
FORMULA=N/A
SPLASH=splash10-00ks-0973000000-fbfb3bac0f7746de9183
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000244
PEPMASS=385.30842
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 6.0241; sirius atomic difference: 3C, 2H, -2O; buddy atomic difference: 3C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000244
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000244
SCANS=634
ADDUCT=[M+H]+
EXACTMASS=384.30111987
FORMULA=N/A
SPLASH=splash10-000b-0973000000-58fdc07392f8e2a928aa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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386.31317	113.0
387.21875	185.0
388.25323	82.0
587.41522	66.0
1766.95642	69.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000245
PEPMASS=385.309191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 6.0249; sirius atomic difference: 3C, 2H, -2O; buddy atomic difference: 3C, 2H, -2O); spectral match to CCMSLIB00012194741, Obeticholic_Acid_NCE45 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000245
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000245
SCANS=635
ADDUCT=[M+H]+
EXACTMASS=384.301890725717
FORMULA=N/A
SPLASH=splash10-014j-2923000000-3a17b919a187700c8c18
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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137.13446	4799.5
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256.21655	1971.7
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279.21326	6194.7
283.24347	2899.0
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319.24539	4593.6
325.25851	1601.9
327.27225	1337.6
337.25217	20215.9
339.30835	1765.9
349.28873	39365.4
350.29205	13710.9
351.23776	5089.8
355.26743	5437.2
355.30444	2797.2
357.28339	2773.3
367.29913	76492.8
368.30313	26284.9
369.24268	6706.7
369.27872	45478.5
384.33575	8524.7
385.31726	12289.3
386.2449	1525.0
386.31757	4450.1
386.36526	7292.8
386.40414	13427.8
387.21527	2296.2
387.2579	11496.6
387.29898	9796.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000246
PEPMASS=385.309501
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000246
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000246
SCANS=636
ADDUCT=[M+H]+
EXACTMASS=384.302201026684
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SPLASH=splash10-05fr-3921000000-00d8ee306b1fb2d8ca9e
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
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80.64664	1269.5
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85.06484	8813.9
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85.12423	1462.5
89.05945	1609.7
91.05411	28855.1
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105.06973	67629.8
107.08537	59218.7
109.06496	6424.0
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111.08047	7632.3
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111.52689	1488.4
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113.05975	1974.6
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115.0546	1718.7
117.06966	15790.5
119.08535	45754.3
121.06474	3318.1
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123.08027	9681.6
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124.77296	1457.7
125.08723	1905.5
125.0959	21695.0
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129.0545	4453.5
129.06953	11353.3
131.08533	37885.1
133.06459	2027.7
133.10098	41614.4
135.0802	4869.5
135.11661	34583.7
137.09595	4359.1
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141.06975	2400.2
142.07732	1559.5
143.08522	15729.3
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145.10094	51105.6
147.08028	3888.8
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149.09615	9980.3
149.13225	47497.6
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153.12743	3834.9
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156.09352	1762.2
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159.08051	2033.3
159.11665	54542.8
161.09596	5468.8
161.13231	32618.4
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165.09088	2821.9
165.12706	8919.2
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167.08502	1384.4
167.14288	3323.8
169.10075	7802.8
170.108	1741.4
171.11658	34839.3
173.09608	3725.5
173.13222	81052.0
175.11115	4694.3
175.14789	29615.3
177.12714	9256.5
177.16336	28532.7
179.10643	2780.0
179.1431	3587.6
179.17918	4465.1
181.10078	2938.1
183.10167	2432.3
183.11626	11884.1
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187.1118	3821.1
187.14772	30060.5
189.12744	8402.6
189.16339	21307.5
191.14281	17228.3
191.17914	13208.2
193.1582	4955.9
195.11652	3404.8
197.13193	12195.3
199.11063	1685.4
199.14777	26182.8
199.16527	2094.6
201.12685	4492.1
201.1633	24267.7
203.14325	10330.5
203.17912	15468.4
205.1582	11509.7
205.19452	12963.3
207.17375	3274.5
209.13208	5930.2
211.14804	10077.2
213.12701	1683.8
213.16336	20620.2
215.14313	16135.4
215.17891	16233.7
217.1225	1623.6
217.15839	29519.5
217.19337	9065.7
219.17474	11773.0
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223.14813	4018.6
225.16322	9797.0
227.14214	1786.4
227.17902	14948.8
229.15874	11090.8
229.19408	9111.2
231.1741	12108.3
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233.15149	1733.8
233.19044	3156.9
237.16412	2287.3
239.17911	7772.9
241.19423	7209.6
243.17387	5603.3
243.2103	5377.3
245.18916	5269.1
247.16873	1721.0
251.17807	4212.8
253.19511	7118.0
255.21059	4940.9
257.19003	11481.0
257.22589	5112.7
259.20551	4263.9
265.19482	3810.0
267.2106	7314.5
269.19009	2162.5
269.22571	6996.4
271.17615	1624.2
271.20499	7222.9
275.23532	1588.9
279.20892	2043.9
281.22632	3126.5
283.20572	5253.0
283.24149	9642.9
285.22101	3122.6
289.17914	1711.0
293.22543	9701.1
295.24231	2141.4
297.22122	5888.3
297.25748	11333.5
299.2359	1891.3
307.24051	3744.3
309.25659	3401.0
311.23618	8436.8
313.25067	2251.5
318.22327	1434.4
321.25461	1536.5
323.2731	24296.3
325.25165	3479.3
325.2869	2723.8
327.26697	3411.2
339.2674	2060.4
341.28326	23028.1
343.30066	1569.1
349.28842	11326.2
367.26306	4333.9
367.29968	58339.2
372.06732	1587.6
385.23111	7930.3
385.27097	35107.4
385.31024	94551.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000247
PEPMASS=385.310059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 6.0258; buddy atomic difference: 3C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000247
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000247
SCANS=637
ADDUCT=[M+H]+
EXACTMASS=384.30275859375
FORMULA=N/A
SPLASH=splash10-029j-1695000000-f209a05d0091bd7f8245
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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56.96671	30.0
57.03321	574.0
57.07116	146.0
58.03431	35.0
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69.03367	121.0
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70.06456	70.0
70.07378	97.0
71.0492	290.0
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73.06503	174.0
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80.05762	68.0
81.03307	159.0
81.07001	4626.0
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82.03659	45.0
82.07355	367.0
82.62542	44.0
82.87673	25.0
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83.0489	171.0
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84.07972	105.0
84.08987	112.0
84.16533	32.0
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85.02789	50.0
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86.105	78.0
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END IONS

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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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386.31567	11446.4
387.26184	6143.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000249
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CHARGE=1
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COLLISION_ENERGY=30.0
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DATACOLLECTOR=helenamrusso
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INCHIAUX=N/A
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SUBMITUSER=N/A
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171.09384	2594.4
171.11664	76444.9
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175.11166	82626.9
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177.16364	90239.1
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187.11171	54168.5
187.14783	32280.5
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193.08574	4487.7
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193.15819	7082.5
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195.11629	6245.7
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297.18472	4867.8
297.22034	6625.4
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303.19672	3908.3
303.23044	3451.9
307.24146	6559.1
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327.26752	4125.2
331.24069	2930.7
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341.28433	11152.7
343.26315	5909.0
343.30054	3076.0
349.25226	24888.3
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355.30103	2859.2
367.26169	45208.6
367.30005	71387.4
385.23151	38562.2
385.27319	238020.8
385.31116	110539.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024A
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 6.0275; buddy atomic difference: 3C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024A
SCANS=640
ADDUCT=[M+H]+
EXACTMASS=384.304542929649
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SPLASH=splash10-029b-3942000000-d8ac27f2bcc4ca6d7737
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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82.07378	10561.0
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111.04483	4092.6
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113.06041	10023.6
113.09665	212472.1
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121.02864	8508.3
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131.08606	42568.3
133.08585	5297.4
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133.10162	82220.2
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153.12779	8905.1
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159.11723	107692.7
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165.12769	9022.9
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171.10126	6336.9
171.11713	64727.1
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175.11246	8943.9
175.14861	28816.9
177.12808	9414.0
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178.13217	5348.8
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183.10066	7108.5
183.11734	66635.3
184.12141	5743.6
184.53435	4287.7
185.13287	113498.8
187.14883	110286.8
189.12793	5335.2
189.16388	29195.9
192.1472	6623.1
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197.13332	42114.9
199.14873	79179.9
201.12512	5110.2
201.1647	63446.3
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203.14406	8601.4
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204.14772	5710.3
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209.18941	10611.6
211.14824	34353.4
212.15237	9390.1
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215.18031	34583.1
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220.76765	19447.9
223.14842	10374.1
225.16483	26451.4
226.16829	6291.1
227.1799	77725.8
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229.19467	7562.3
230.16234	14049.9
231.17545	6438.2
237.16481	11767.8
239.18007	115105.3
240.18257	7056.0
241.1954	61969.5
243.17444	6496.9
244.17653	7003.0
245.18907	5034.8
251.17976	47054.5
253.19536	47373.4
254.20337	16689.1
255.21196	26684.7
257.19138	29484.4
258.19336	9465.9
259.20599	7699.8
265.1951	20136.5
267.21063	24270.7
271.20624	8068.2
273.2222	4886.5
279.21051	46027.5
280.21912	6594.5
281.22736	6956.0
283.21014	6030.1
283.24277	21420.5
293.2265	25523.3
295.24255	100658.5
296.24475	6196.2
297.22318	7450.6
307.24152	12452.3
313.25409	10175.4
322.14349	7489.9
322.26294	34355.6
325.25232	8295.6
339.15955	5449.7
339.20407	5387.1
340.27216	76977.4
343.11334	5232.6
349.28998	184583.4
367.3002	303905.6
385.25363	6223.2
385.31015	66903.6
406.11667	4482.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024B
PEPMASS=385.345458
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 6.0612; sirius atomic difference: -1C, 6H, 2N, -1O; buddy atomic difference: 4C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024B
SCANS=641
ADDUCT=[M+H]+
EXACTMASS=384.33815838
FORMULA=N/A
SPLASH=splash10-000i-1659000000-bb5d8a5d6ff23fda893c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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114.09201	232.0
116.11613	20.0
116.95528	20.0
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120.0892	200.0
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130.42888	20.0
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135.11894	256.0
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143.09947	300.0
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159.11354	860.0
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161.36221	76.0
161.99925	100.0
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171.10921	176.0
172.99457	52.0
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1965.14124	20.0
END IONS

BEGIN IONS
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PEPMASS=387.25261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 7.9683; sirius atomic difference: 1C, -4H; buddy atomic difference: 1C, -4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024C
SCANS=642
ADDUCT=[M+H]+
EXACTMASS=386.24531047
FORMULA=N/A
SPLASH=splash10-0pi9-0669000000-3470a70ed718586e13e1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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360.2468	18.0
367.23242	49.0
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368.23746	29.0
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373.27646	204.0
374.28436	14.0
385.16403	24.0
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386.19595	17.0
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387.19412	21.0
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388.15607	30.0
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389.14697	32.0
389.18631	29.0
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390.18628	26.0
390.26849	164.0
390.31723	19.0
391.19781	19.0
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391.59622	14.0
403.23422	34.0
410.19559	19.0
419.2262	26.0
447.23459	19.0
461.19275	27.0
539.14984	29.0
1789.29956	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024D
PEPMASS=387.289028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 8.0047; sirius atomic difference: 2C, -1O; buddy atomic difference: 2C, -1O); spectral match to CCMSLIB00005465339, "methyl (4R)-4-((3R,5S,7R,9S,10S,13R,15R,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024D
SCANS=643
ADDUCT=[M+H]+
EXACTMASS=386.28172788
FORMULA=N/A
SPLASH=splash10-0bta-1942000000-2125fd75df2d128870c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024E
PEPMASS=387.324861
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 8.0406; sirius atomic difference: 3C, 4H, -2O; buddy atomic difference: 3C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024E
SCANS=644
ADDUCT=[M+H]+
EXACTMASS=386.31756065
FORMULA=N/A
SPLASH=splash10-00kr-0539000000-8778e8c23c57eea38892
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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503.31024	27.0
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690.38159	12.0
709.39783	20.0
END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024F
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024G
PEPMASS=388.509775
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024G
SCANS=646
ADDUCT=[M+H]+
EXACTMASS=387.50247542
FORMULA=N/A
SPLASH=splash10-0ir0-0985000000-73d52af2157d8ba3decb
MS2_EXPLAINED_INTENSITY=N/A
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562.00781	200.0
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602.01257	232.0
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768.90625	148.0
END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=N/A
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389.19449	129132.6
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
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SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024I
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EXACTMASS=388.25772704
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390.17517	260.0
390.26755	392.0
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391.27902	312.0
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413.24823	268.0
419.24536	192.0
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429.13177	268.0
438.17471	192.0
439.97626	200.0
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459.96024	120.0
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467.17175	152.0
475.22897	232.0
476.16187	168.0
479.98245	144.0
500.00391	256.0
501.99066	168.0
503.298	204.0
508.22125	180.0
511.07874	168.0
520.00208	324.0
537.87164	128.0
540.00616	160.0
542.01813	208.0
562.00903	204.0
562.99023	132.0
602.0144	164.0
604.03473	148.0
611.36432	148.0
622.05444	140.0
624.42438	176.0
643.23303	176.0
649.35498	140.0
659.35345	140.0
728.26117	128.0
816.88696	156.0
887.38922	176.0
1389.01526	180.0
1395.90784	220.0
1403.18933	144.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024J
PEPMASS=389.268768
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9845; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024J
SCANS=649
ADDUCT=[M+H]+
EXACTMASS=388.261468310547
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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55.05473	1804.9
58.06557	4761.5
60.6356	868.9
67.05444	8768.6
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81.07001	24314.7
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83.04942	2011.0
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116.0704	1399.8
117.06967	2467.0
119.08557	15516.9
120.08062	5338.0
120.08876	1986.3
121.06496	2921.0
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123.08039	9341.3
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136.12065	1948.8
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143.10638	1236.2
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147.0793	1362.3
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149.09583	5478.0
149.13252	8634.5
151.07474	4474.9
151.11165	5920.1
153.09097	7340.5
155.08536	2332.8
155.10645	2507.2
157.10147	9944.1
158.10475	1841.2
159.08	1562.0
159.11685	27414.3
161.09599	6232.7
161.13269	17506.7
162.13675	1795.7
163.11166	4707.9
163.14818	2810.3
165.09128	2778.8
165.12715	2862.1
167.10675	11547.9
169.08583	21783.8
169.10106	6584.8
171.11668	8592.5
173.11655	4436.8
173.13246	19198.3
175.1118	5958.3
175.14842	9450.5
177.09081	2410.5
177.12663	2763.2
177.16405	1205.5
179.1062	21396.5
180.10199	1908.8
181.12169	1844.1
183.1165	4847.0
184.07608	2510.6
185.07899	1975.1
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185.13261	8280.4
186.14951	2159.8
187.11278	2091.2
187.14769	8264.8
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189.16298	2783.6
191.10652	5162.3
191.14275	4820.1
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197.13237	10777.5
199.14792	9921.9
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204.1597	20010.1
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209.13257	5034.9
211.13141	1450.1
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213.16405	6273.8
214.16704	1532.9
215.14316	2285.8
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219.17545	1713.8
223.14929	1804.5
225.16412	5650.0
227.14423	1708.8
227.17931	7129.2
228.04768	50324.3
229.05112	11861.3
229.15887	7682.3
230.04449	1696.9
231.17499	1717.2
239.14192	1483.6
239.17889	2233.0
241.15771	1661.9
241.19463	1606.2
243.13747	2566.1
243.17543	2301.1
243.21062	4904.1
251.17882	1672.1
252.18713	2133.3
253.15871	2347.4
253.19441	15755.6
254.20172	1696.4
255.21011	15522.1
256.04141	2522.2
256.21512	2154.4
257.15073	1991.9
259.16949	2190.0
261.18762	1845.3
270.19666	2309.9
271.16898	2606.6
271.2048	10279.9
272.20926	1312.3
273.18494	2879.8
273.22034	1641.1
274.05328	12207.3
275.05624	2612.7
275.20206	1432.6
276.0528	1324.4
276.18011	11884.0
279.20837	1471.1
283.2413	13816.6
284.2446	1462.9
287.19965	1692.0
289.21432	1454.2
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293.22784	8100.5
294.22925	2050.7
299.20135	1448.5
301.21872	2063.5
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307.24072	6159.4
311.23318	5932.0
317.22351	2798.0
319.22742	1664.5
324.09647	1501.5
325.25223	6851.2
326.25452	1415.3
329.24646	10074.5
330.25095	1723.4
335.23691	23233.9
336.23914	6036.3
337.23749	2182.5
338.61462	1368.9
341.24649	1975.1
343.26315	4552.6
352.0947	1306.1
353.24692	67660.2
353.27988	3799.9
354.25034	18918.8
370.24158	1956.8
371.06903	1750.6
371.18298	5010.6
371.25778	43915.3
371.29959	1939.8
372.26044	12953.3
388.09808	1734.5
388.14133	1592.2
388.259	2485.2
389.19305	21066.5
389.24872	17698.4
390.22574	5998.5
390.28076	29799.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024K
PEPMASS=389.265605
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9813; sirius atomic difference: -4C, -2H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024K
SCANS=650
ADDUCT=[M+H]+
EXACTMASS=388.25830476
FORMULA=N/A
SPLASH=splash10-000i-0459000000-22a6f13c3914cb36ef23
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.05511	24.0
81.07076	27.0
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103.05406	22.0
109.06627	38.0
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111.04503	28.0
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115.02651	24.0
116.06942	20.0
118.04124	22.0
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120.04459	22.0
121.06812	24.0
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122.0315	22.0
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147.06792	19.0
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148.1142	16.0
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156.0871	16.0
157.08139	14.0
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161.12439	25.0
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165.1239	46.0
168.13319	25.0
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199.11382	14.0
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508.2002	17.0
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528.19995	21.0
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661.42419	37.0
681.30579	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024L
PEPMASS=389.269823
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9855; sirius atomic difference: 1C, -2H); potential ISF/adduct/isotope; spectral match to CCMSLIB00017428830, 3k, 7k [CCS=201.17091369628906] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024L
SCANS=651
ADDUCT=[M+H]+
EXACTMASS=388.262522516582
FORMULA=N/A
SPLASH=splash10-0uk9-1956000000-8448b39e28775c56a05e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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293.19025	20864.7
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309.22141	12141.4
309.25818	20824.4
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313.21527	7467.0
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325.21664	11885.4
325.25262	98516.6
327.23184	8232.6
327.26828	35729.9
329.21265	8245.9
329.2468	28550.3
333.21622	5472.5
335.23718	340780.9
341.24789	37797.2
343.26328	69896.1
353.24768	1112087.8
359.25858	13629.8
371.18762	65955.9
371.25818	728377.7
389.19211	93297.1
389.27151	223883.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024M
PEPMASS=389.266781
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9825; sirius atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024M
SCANS=652
ADDUCT=[M+H]+
EXACTMASS=388.25948067
FORMULA=N/A
SPLASH=splash10-0fe3-0339000000-12863a750af75d8bf054
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.0749	33.0
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115.05575	30.0
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120.08839	25.0
120.9749	16.0
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133.08633	39.0
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372.32242	15.0
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373.23511	37.0
373.27676	67.0
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379.21075	13.0
380.6825	33.0
387.17596	73.0
387.21326	38.0
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387.34061	18.0
388.18015	79.0
388.25827	133.0
388.34366	19.0
388.78448	28.0
389.14056	19.0
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389.22104	58.0
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389.41122	11.0
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390.16391	32.0
390.20352	25.0
390.27054	228.0
391.17728	73.0
391.21024	142.0
391.2774	16.0
392.1636	37.0
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394.25821	23.0
405.2525	20.0
408.17001	21.0
408.1933	26.0
454.21103	25.0
514.22479	24.0
595.27985	19.0
1387.65625	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024N
PEPMASS=389.267089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9828; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H); spectral match to CCMSLIB00005465139, "(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024N
SCANS=653
ADDUCT=[M+H]+
EXACTMASS=388.25978916
FORMULA=N/A
SPLASH=splash10-00dj-0963000000-a45c325de67e03e19f26
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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110.07473	80.0
113.06078	110.0
117.06992	385.0
118.07597	97.0
119.0865	1564.0
120.09264	218.0
121.07307	359.0
121.10262	2366.0
122.10471	319.0
123.08242	103.0
123.11923	407.0
125.0661	66.0
125.09841	255.0
127.07835	109.0
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130.08035	163.0
131.08569	716.0
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133.06355	93.0
133.10139	1428.0
134.10367	275.0
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136.11996	302.0
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139.07597	219.0
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143.08528	611.0
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144.08777	69.0
145.04141	117.0
145.0743	153.0
145.10269	2274.0
146.10509	511.0
147.11781	2522.0
148.09451	73.0
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150.09641	80.0
150.13791	428.0
151.10771	132.0
155.07024	966.0
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157.07352	206.0
157.10062	781.0
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171.064	97.0
171.11646	539.0
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175.07532	258.0
175.14983	2381.0
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182.10632	78.0
183.1031	105.0
183.12323	148.0
185.07227	67.0
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187.14835	1752.0
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199.14906	1962.0
200.15477	476.0
201.09137	90.0
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389.23419	78.0
389.2684	99.0
391.22073	100.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024O
PEPMASS=389.267052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024O
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INSTRUMENT_MODEL=maXis impact
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548.7738	30.0
636.82916	23.0
END IONS

BEGIN IONS
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PEPMASS=389.267461
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024P
SCANS=655
ADDUCT=[M+H]+
EXACTMASS=388.26016072
FORMULA=N/A
SPLASH=splash10-0fe0-0439000000-a9120ff7b23dc803de77
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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611.22748	16.0
635.30084	17.0
644.36658	18.0
653.3985	24.0
667.18567	16.0
1304.64209	33.0
1595.16211	14.0
1620.14001	28.0
1928.41492	37.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024Q
PEPMASS=389.267578
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9833; sirius atomic difference: -2H, 2N, -1O; buddy atomic difference: 1C, -2H); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465512, "(4R)-4-((3R,5S,6S,7R,8R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024Q
SCANS=656
ADDUCT=[M+H]+
EXACTMASS=388.260278165716
FORMULA=N/A
SPLASH=splash10-0udi-1944000000-886565807a7f5c8fec45
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.15972	2302.4
55.05486	5072.3
57.46796	2789.2
58.91824	2604.6
66.28293	2503.6
67.05474	12777.4
70.06564	3535.4
71.0135	14073.9
79.05454	4842.1
81.07016	47898.0
83.08628	7309.5
85.06532	6550.6
86.05987	3081.0
86.09698	3677.9
89.02386	23628.4
93.07047	34669.1
95.08597	52095.4
97.0649	13326.3
97.1012	4819.1
99.04465	4479.1
99.08018	3215.5
101.05958	6830.0
101.38991	3224.9
104.0708	78999.0
105.06933	30030.6
107.08589	61869.3
109.06462	6978.1
109.10144	49585.6
111.08089	4962.2
117.06976	6980.0
119.08597	31855.2
121.06512	6980.2
121.10172	43596.5
121.37016	3199.1
123.0797	7397.5
123.11602	22461.0
125.06006	5536.8
127.075	6020.4
129.06949	3710.8
131.08569	34076.4
133.10143	42145.9
135.08055	5353.1
135.11635	57302.6
137.06003	5516.7
137.09656	13732.7
141.09138	4571.9
143.08484	15710.5
145.10085	56148.8
147.08028	5586.1
147.11572	91200.9
149.09563	24881.6
149.13155	42632.1
151.03941	45263.0
151.07629	5416.8
151.11153	6270.5
152.04427	3175.6
153.05566	3958.2
153.0914	20677.4
155.08519	3862.9
157.10126	32270.7
159.11684	108280.9
161.09576	12673.5
161.13248	80953.8
163.07434	5238.2
163.11188	11183.7
163.14745	16623.0
165.08966	6206.5
167.0708	5394.0
167.10567	68525.4
169.08571	41531.5
169.1024	10864.7
171.11609	30143.1
173.09688	16235.4
173.1315	52662.0
175.11264	28961.9
175.14731	32793.8
177.05562	4513.2
177.09137	5259.2
177.12714	18145.0
177.16292	3498.4
178.06311	55274.3
179.10658	48663.9
181.12167	17272.4
183.11687	24650.1
185.09523	3867.4
185.13335	37946.9
187.11298	5021.6
187.14699	37021.5
189.05536	3306.1
189.12688	6616.3
189.16388	3591.4
191.10588	32601.5
191.12335	3222.7
191.1409	5635.5
193.0499	11827.2
193.12097	45014.4
195.11673	7460.4
195.13741	5667.7
196.07368	21654.0
197.13405	23722.5
199.11119	4736.5
199.14845	36939.4
201.12752	4275.5
201.16254	74723.6
203.07031	4331.3
203.10873	3716.4
203.14171	13715.7
203.18016	4165.1
204.15878	5425.8
205.12219	19817.2
207.12045	3950.4
207.13742	6613.8
209.13371	19834.4
211.11247	3343.3
211.14719	46079.9
213.12828	14632.3
213.1635	23553.6
215.14322	11395.6
215.17914	14069.2
217.12309	12116.0
217.15646	5440.6
219.06583	4934.8
219.13657	5682.5
219.17349	14502.0
221.13141	5778.4
221.15323	6122.7
223.14728	5783.1
225.12675	5660.1
225.16467	28760.6
227.14243	14189.9
227.17815	3471.6
229.12282	5855.5
229.15901	10806.9
229.19521	4000.7
230.13928	3486.1
231.13586	15358.0
231.17586	10847.2
233.15529	11266.6
235.14656	5135.2
237.16345	4524.0
239.14326	5312.4
239.17834	12329.9
241.15863	4713.8
241.19415	5148.8
243.13847	16048.8
243.17444	4540.5
245.15369	19649.6
249.16299	7158.2
251.17821	13553.4
252.1855	7314.0
253.15683	4448.2
253.1721	2948.9
253.19504	42231.9
255.17438	2804.5
255.18599	4112.0
255.20927	64622.9
257.15356	15611.4
259.16779	10788.7
265.15768	5265.9
267.17557	40778.1
269.19165	17920.6
270.19556	13921.2
271.16699	18693.2
271.20511	31851.5
271.23053	3316.2
273.18555	5239.8
273.21982	12439.2
275.17914	3677.8
279.17484	6689.3
283.16772	6640.4
283.2395	45655.6
285.1843	33588.0
293.19226	14001.8
293.22559	18934.6
297.18448	14586.8
297.21851	3690.2
299.12778	5153.5
299.20139	4317.0
301.24884	19007.8
307.20709	15093.3
307.24286	20653.0
311.19818	17165.0
311.23462	6183.0
317.22562	31642.7
323.23569	14588.3
325.21234	18878.1
325.25128	17892.3
329.24875	3857.4
335.19821	18780.8
335.23315	68438.7
336.23666	3932.7
341.13712	6156.2
341.24527	71437.5
342.25131	3434.4
343.22623	4349.0
343.26248	23473.0
353.2085	38011.5
353.24658	312179.1
354.24957	19855.3
359.2533	3414.0
371.21695	25361.7
371.25681	78022.0
389.229	17513.5
389.27997	4605.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024R
PEPMASS=389.26838
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9841; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H); spectral match to CCMSLIB00005464800, "(R)-4-((5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024R
SCANS=657
ADDUCT=[M+H]+
EXACTMASS=388.26108046218
FORMULA=N/A
SPLASH=splash10-0kl9-1958000000-107992de6ba0d628d7bb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.57585	1330.1
54.49279	1305.2
55.05471	14797.8
56.81617	1782.5
57.07024	1887.1
59.08608	1281.8
60.04486	3746.4
67.05462	21466.2
69.07018	10443.2
71.04949	2353.8
74.19012	1528.8
75.04443	1779.8
79.05437	19464.4
81.07008	221321.7
82.0733	18997.8
83.04952	5705.1
83.08582	16705.8
85.06473	12450.7
91.05418	16036.6
93.06992	64822.1
94.07315	3490.2
95.04928	2856.7
95.08556	76754.9
96.089	4157.8
97.06478	15781.4
97.10119	3228.9
99.04412	36026.6
99.08055	2571.5
101.05991	14037.0
105.06992	51492.0
107.0491	7259.1
107.07852	3295.3
107.08556	80057.0
108.08899	8085.5
109.06476	9388.5
109.09419	2922.2
109.10127	58967.0
110.10448	4186.0
111.08048	16466.6
111.3826	1836.1
112.08466	1743.9
116.84805	1647.6
117.05443	1798.0
117.06968	8651.3
119.08566	71985.3
120.0889	8458.5
121.0648	24029.3
121.10119	91261.8
122.10462	9700.0
123.08054	28879.1
123.11696	14318.0
124.0837	3241.9
125.09627	12766.2
127.07542	7771.9
129.06969	6736.8
131.08549	35715.9
132.08829	1897.9
133.06544	2283.8
133.10124	63833.0
134.10425	11514.5
135.08057	18872.0
135.11674	97305.1
136.12036	15094.5
137.09619	32044.9
139.07538	16285.4
141.0914	2454.6
142.83281	1609.7
143.08549	23823.6
145.1012	77607.8
146.1041	7082.7
147.08038	6777.9
147.11687	102873.5
147.12872	3485.3
148.12018	14963.9
149.09618	20727.6
149.13255	58249.5
149.1436	3048.5
150.10007	1793.2
150.13608	9902.5
151.07541	2093.5
151.11223	15967.0
152.11542	2694.5
153.09074	11908.8
155.08553	11169.0
155.10703	1960.6
156.08929	1964.2
157.08902	1706.0
157.10132	48682.3
158.10448	9286.9
159.0807	2637.7
159.11697	124638.9
160.12018	19218.1
161.0963	22497.3
161.13257	187679.6
162.13577	28395.1
163.11182	38201.1
163.14844	18864.9
164.11497	3576.1
164.15192	3329.8
165.091	8048.3
165.1275	10906.7
167.10666	18220.1
169.10204	11526.5
171.11678	31100.0
172.12045	3028.5
173.09567	6271.5
173.1326	83613.2
174.1364	15596.6
175.11209	45534.5
175.14804	82596.0
175.83876	1710.6
176.11626	3699.2
176.15187	16957.5
177.09158	1970.1
177.12749	57767.0
177.16325	3616.8
178.13026	7193.5
179.10686	18468.1
180.11066	2509.0
181.10143	3718.4
181.12242	19747.1
183.11632	19245.8
184.12169	2448.3
185.09592	2255.2
185.13269	33300.0
185.46152	1567.3
186.13626	2277.6
187.11133	8308.8
187.14809	25925.9
188.15178	2652.0
189.12697	21859.2
189.16394	16007.8
190.13162	3418.2
190.16756	2894.5
191.10686	2693.6
191.14308	20893.8
192.14664	3466.2
193.12233	159574.8
194.12563	26946.1
195.1181	3646.8
195.13788	29657.1
196.12157	1744.2
196.14169	2905.3
197.13216	19433.0
198.136	2162.9
199.1118	2067.3
199.14821	37841.9
200.15193	7092.5
201.12714	15037.7
201.16386	22930.7
202.13034	2083.7
202.16614	2676.2
203.1432	16393.0
203.18068	2301.1
205.12273	25153.4
206.12505	2207.3
207.11848	3113.5
207.13786	44675.7
208.12253	1927.1
208.14156	6408.5
209.13303	24523.6
209.15222	3528.0
210.13631	3905.1
211.14821	37164.4
212.15169	6879.0
213.12778	5505.9
213.14621	2271.0
213.16406	21750.8
214.16689	3979.0
215.14392	15861.9
215.17889	8797.5
216.18451	2942.7
217.15828	15663.1
218.16266	2153.4
219.13774	28426.4
220.14108	3155.5
221.13292	6308.1
221.15367	19770.7
222.15788	2249.5
223.14853	18527.6
224.15247	1974.9
225.12782	7082.2
225.16402	19667.7
226.16791	3372.3
227.14302	32146.6
227.17735	11853.1
228.147	3738.8
229.15854	25726.0
230.16212	2824.4
231.17494	11361.5
233.15396	18194.4
234.15695	3218.7
235.1476	11613.2
235.16928	16297.2
237.16461	14124.8
238.16742	2463.9
239.14319	3111.2
239.17972	8631.5
241.15871	14712.3
241.19568	3013.5
243.13759	11437.9
243.17377	11467.7
245.1535	25755.8
245.18927	2652.7
246.15735	1955.2
247.16916	64213.3
248.17287	13432.7
249.16298	2487.3
249.18629	2322.5
251.17963	8364.0
252.18567	8805.6
253.15886	23647.6
253.19478	33847.6
254.16106	1937.3
254.19836	12350.3
255.21063	327167.5
256.21393	83969.0
257.15387	2338.3
257.18927	7507.2
257.21744	8582.0
259.16888	9356.0
261.16229	2546.4
261.18497	10917.4
262.18845	3390.7
265.19598	2604.6
267.17505	8121.9
269.18866	3932.3
270.19714	2061.6
271.16928	15182.1
271.20459	11049.6
272.20807	2127.1
273.18826	18634.9
273.21863	21695.4
274.22501	2838.0
275.17972	3872.7
277.19431	6922.2
278.20029	1821.9
279.1748	6041.6
283.17072	2356.7
283.20825	3471.4
283.24152	35190.9
284.24579	9429.2
285.1835	3163.9
287.20038	8693.7
291.20996	3523.2
292.21329	2809.0
293.19049	6712.3
293.22577	29831.3
294.23026	8006.2
295.20453	2362.1
297.18436	7581.8
300.20193	1837.2
301.25348	7434.7
307.20679	2715.8
307.24094	23645.7
308.24585	2018.2
310.22617	2530.8
311.20129	7964.5
311.23608	72714.1
312.20486	2764.3
312.23819	22594.0
313.21289	2409.5
317.22632	42133.1
318.2301	9563.9
325.25159	24389.1
326.25684	12645.7
327.23288	2863.9
328.2356	3020.7
329.24731	513282.5
330.25076	175147.4
331.25433	23078.2
334.22501	3245.8
335.23682	157377.0
336.24011	46499.4
343.26453	9038.4
347.21805	2607.8
347.25873	44567.1
348.26205	11208.4
352.23413	9380.9
353.24783	388974.7
354.25095	106733.0
370.2468	12947.4
371.25818	370855.1
372.26178	102967.5
388.15411	37471.8
388.2558	2534.1
389.1579	7165.0
389.26877	229717.6
390.27167	64972.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024S
PEPMASS=389.267533
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9832; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024S
SCANS=658
ADDUCT=[M+H]+
EXACTMASS=388.260232926008
FORMULA=N/A
SPLASH=splash10-000j-5923000000-1669b30c267223aee5a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.78092	781.3
53.0389	970.6
55.01807	10070.9
55.05444	16802.2
57.03373	1507.2
57.07006	5759.0
58.06545	4193.7
59.04937	910.5
60.04452	1990.6
65.03861	3490.7
67.05424	65375.7
68.0576	1825.1
68.99718	1316.2
69.03367	1729.7
69.06982	24385.0
69.07325	1419.5
70.94279	844.7
71.0128	1200.5
71.04904	8614.7
71.08555	1745.8
74.05994	1445.7
77.03761	812.4
79.0541	24140.5
81.03339	8191.7
81.06975	139589.2
82.07303	4117.4
83.01259	971.6
83.04912	6722.8
83.08538	22321.9
84.08899	925.1
85.0284	3959.5
85.0647	6259.3
85.10126	1164.5
86.05988	16810.7
87.00735	1166.7
87.04396	3201.0
88.07548	4329.7
90.05477	3768.7
91.03908	834.3
91.05405	16967.4
93.03335	12107.6
93.06976	48473.6
94.0731	1842.7
95.04899	51076.4
95.08535	178482.7
96.08864	7807.9
97.02818	11587.5
97.06451	8306.7
97.10097	19948.6
98.1042	883.9
99.04396	13404.9
99.08038	1341.8
102.05475	6115.0
104.07035	1556.0
105.03345	5032.2
105.06968	36367.1
106.07289	1432.2
107.04899	19523.8
107.08537	51911.4
108.08881	1551.9
109.02825	6717.6
109.06467	14055.8
109.10102	88990.2
110.10439	4091.8
111.04387	16577.2
111.08013	9320.3
111.11687	6323.6
113.05946	3302.4
113.09623	7502.6
115.03874	32345.5
117.06951	8663.8
119.04893	2114.4
119.08533	33875.8
120.0885	1335.2
121.02817	3624.3
121.06458	8446.2
121.10094	58019.0
122.10397	2021.5
123.04384	7430.5
123.08022	7264.6
123.11652	32584.9
124.11999	1632.7
125.02308	22836.6
125.05955	2031.2
125.09574	2115.7
126.02615	971.2
127.03885	4184.0
127.07492	1011.4
129.05421	1895.7
129.06949	4758.0
131.0491	1015.8
131.08522	31180.5
132.06529	37499.0
132.0881	1547.6
133.06467	6741.4
133.10097	33372.0
134.1042	1365.3
135.04373	16193.4
135.08018	21203.9
135.11658	60420.8
136.12035	2037.7
137.05945	6393.4
137.09595	7863.1
137.13213	8317.8
139.03876	82508.2
139.07491	4414.0
139.11137	1982.6
140.04213	1929.2
141.05437	1855.9
141.06978	864.9
141.09087	838.8
143.03383	3285.4
143.08553	12958.8
145.06439	3229.3
145.10089	41005.3
146.10425	3446.5
147.08023	6515.3
147.10545	1657.3
147.11665	30605.7
148.11969	1543.4
149.05911	1964.0
149.0959	7266.3
149.13216	31784.3
150.13562	1955.9
151.0385	5484.4
151.11118	5621.5
151.14742	1926.9
153.05431	28775.9
153.09073	1300.9
153.12747	1343.7
155.0338	3241.5
155.07019	5266.1
155.08502	5568.1
157.10077	12534.0
157.59055	1015.3
158.1039	957.6
159.08015	5509.8
159.10402	1628.2
159.1165	29178.4
160.11975	1934.1
161.05855	1513.2
161.09578	6587.7
161.11952	1550.2
161.13213	22399.4
162.13547	1806.8
163.0742	6832.3
163.11143	8655.5
163.14792	15378.1
164.15086	1005.6
165.05447	3396.0
165.08966	5742.1
165.12752	2040.8
167.07007	1878.5
167.10628	1018.0
167.81885	948.2
169.10072	7135.1
171.07986	1213.3
171.11641	16066.5
172.12042	1059.5
173.09586	5513.6
173.13222	26601.5
174.13544	1942.1
175.07533	1285.0
175.11107	5065.5
175.14787	11841.9
176.15181	1358.4
177.05502	1146.7
177.08957	7151.1
177.12717	8278.4
177.16319	3324.6
179.0701	4353.8
179.10634	2016.3
181.05009	781.0
181.08534	895.3
181.10037	3832.6
183.11613	8385.0
185.09589	3918.9
185.13226	12334.8
186.1356	1435.8
187.11134	4809.2
187.1479	12336.2
189.0901	3430.0
189.12674	5685.0
189.16353	8587.3
191.1053	3432.0
191.14281	3659.1
191.18034	1083.5
193.08347	887.4
193.10226	932.1
193.12198	1371.2
195.09987	1759.3
195.11668	2015.8
196.11961	817.8
197.13193	8025.3
199.11095	1403.7
199.14757	10247.4
200.15134	1377.6
201.09079	1362.0
201.12691	5207.6
201.16342	7047.5
202.16782	1397.9
203.10661	2038.8
203.14243	2003.3
203.17998	2114.8
205.12137	1748.7
205.15742	1987.6
207.09856	4563.4
207.11761	1187.5
207.13658	1258.4
209.13162	4414.2
209.15106	1139.4
211.1478	5288.9
213.12601	1623.8
213.16252	6612.9
214.10799	1558.4
214.16701	788.3
215.1076	3424.3
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215.17825	4821.5
217.12038	1122.4
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219.13643	1761.9
219.21046	1046.8
221.13364	1234.8
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223.14801	1276.6
225.1274	2924.7
225.16324	1624.5
227.14301	1658.7
227.17896	3771.5
229.12283	2738.3
229.15741	3654.0
229.19492	5675.3
231.1739	3657.7
231.21071	2046.4
233.15385	1368.1
233.18918	5704.0
235.20531	10943.0
236.20784	1054.3
239.17879	1352.6
241.15791	1095.1
241.19402	1480.5
243.13713	4113.3
243.17346	1425.8
243.21071	3057.1
245.22595	3678.2
247.16939	1139.4
249.12491	996.6
249.18509	1453.9
251.17883	1329.5
253.15932	1170.2
253.19188	1105.8
255.21007	6655.0
257.15353	1884.1
259.16971	954.4
259.24454	980.2
261.18546	1792.3
261.21796	1409.2
263.14203	869.8
263.237	3114.7
264.14954	983.6
269.22565	13452.0
270.22806	1096.1
271.17001	1248.3
271.20517	1543.3
273.22064	8794.8
275.16751	950.6
283.24097	5092.9
285.2204	3305.3
285.25638	1019.0
287.23636	101036.4
288.23932	12434.3
289.21494	1468.1
293.22592	6717.7
297.25464	1226.7
299.23294	998.1
301.25159	7613.0
307.24152	4276.6
308.29346	1750.5
311.20416	1298.7
311.2363	28315.0
312.24069	5909.7
319.10748	1139.5
324.28909	1696.8
325.25085	12719.2
325.61526	1092.0
326.30338	5064.2
327.23309	2022.8
327.26709	10123.0
328.19128	983.2
329.21408	1746.8
329.2467	50364.4
329.28625	1727.0
330.2496	7832.9
335.2363	6765.4
342.20435	1103.5
343.263	20904.4
344.267	1617.0
344.31509	4872.6
345.23877	1336.5
345.27737	16269.1
349.23367	5313.8
352.27209	931.5
353.2464	35116.4
353.2887	1271.7
354.24869	4216.2
354.29877	4035.8
370.27942	1430.7
371.2569	85079.0
372.26038	13655.3
372.30887	9815.6
388.28238	5208.2
389.26797	102187.1
390.19302	1150.6
390.27158	15500.4
390.31985	40891.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024T
PEPMASS=389.268097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9838; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H); potential ISF/adduct/isotope; spectral match to CCMSLIB00017428830, 3k, 7k [CCS=201.17091369628906] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024T
SCANS=659
ADDUCT=[M+H]+
EXACTMASS=388.260796738772
FORMULA=N/A
SPLASH=splash10-0zna-3923000000-4093dc2d8c8969f6cdd3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03942	4884.0
55.01857	6099.5
55.05503	29215.1
57.03433	3679.2
62.07939	2675.8
65.03945	4476.1
65.33247	2459.7
67.05493	39140.3
69.03417	5330.1
69.07055	19351.3
70.06585	13260.7
71.01342	3653.1
71.04984	6684.1
72.08153	13358.9
79.05483	40062.6
80.04977	2976.1
81.03394	3764.7
81.06577	4467.0
81.07051	80476.8
81.49169	2353.7
83.04961	10836.4
83.08595	11563.4
84.04487	5836.2
84.08127	8973.6
85.02892	5363.7
85.0653	9584.6
86.09705	35765.2
87.3346	2728.9
89.02332	2669.7
91.05475	35860.0
93.07041	62914.4
94.05773	2497.4
95.04957	7659.4
95.08602	77471.2
97.06535	10161.8
97.10139	4641.2
98.09724	2635.7
99.04432	5450.3
99.08114	2917.0
101.06004	10575.8
103.05463	5739.5
105.07034	78769.6
107.04933	7429.7
107.08591	67454.9
109.06506	11403.2
109.10163	35086.8
111.08063	9471.1
116.07101	5375.0
117.07018	20958.1
119.08586	60276.8
120.08063	4956.9
121.06499	11883.2
121.10157	40359.6
123.08134	14563.1
123.11694	16824.5
124.07616	3809.1
125.09631	4022.9
127.07525	3383.8
128.06242	5594.3
129.07025	14321.5
130.06548	17129.7
131.04922	3986.9
131.08591	42676.3
132.08078	6712.2
133.092	4672.4
133.10149	63858.7
135.08066	9922.9
135.11697	27180.7
135.34937	2617.6
136.03987	4887.1
137.05974	7850.0
137.09601	12502.0
139.11206	2551.4
141.06958	5507.7
142.07816	7517.3
143.08575	29799.1
143.11746	3137.7
144.09326	3530.2
145.10135	63753.1
147.08037	3461.7
147.11699	43863.5
149.05986	5160.7
149.09581	12282.2
149.13284	13414.3
151.07547	3590.5
151.11147	4294.5
153.09033	6610.2
155.07362	3013.1
155.08588	18044.9
156.09348	4983.1
157.10144	49980.7
159.08028	3443.5
159.09204	3068.6
159.11696	51465.5
161.09598	11278.1
161.13281	30313.2
163.11197	5939.7
163.14827	4913.2
165.09155	5437.8
166.0872	3249.2
167.07086	3115.2
167.08554	4278.3
167.1069	13968.6
169.08611	10494.3
169.10121	18141.3
170.10918	3301.4
171.07921	2741.9
171.11687	26550.1
173.09573	6967.8
173.13289	27826.2
175.11122	15718.4
175.14783	7318.0
177.12787	6892.4
179.10706	24187.8
180.1024	4572.4
181.10141	5706.7
181.12244	3654.7
182.10901	5675.1
183.11676	19272.8
185.1328	24744.4
187.0865	3049.8
187.14822	14857.8
189.09003	3381.7
189.12769	3355.2
189.16357	4269.2
191.10637	5015.2
193.12169	3587.9
195.11681	8501.3
196.12469	2965.1
197.13264	27064.3
199.11078	4895.1
199.14882	17981.8
201.12462	3398.8
201.16385	16348.2
205.15831	3326.7
209.13339	13961.4
211.14835	26220.6
213.12788	3776.5
213.1638	15258.9
215.14232	9127.6
215.17786	2764.4
217.15887	4570.7
221.13242	4869.6
223.14838	10199.3
225.16342	16408.0
227.14304	7646.2
227.17902	3901.0
229.15826	6575.7
230.13802	4295.6
231.17296	3105.3
233.15361	5141.4
235.14822	5954.9
235.16954	3412.4
237.16367	12214.2
238.88098	2867.2
239.1422	3162.2
239.17938	8163.6
241.15817	4510.3
243.21039	3275.3
245.15262	7837.0
246.12184	5342.9
247.1483	3373.6
247.17081	3428.1
251.18007	6613.9
252.18791	8745.1
253.15883	4952.6
253.19528	15294.5
255.17453	6601.1
255.21085	13664.7
259.16776	4157.7
270.1969	4817.0
271.16919	7335.8
271.20584	10258.3
273.18555	3160.1
273.22153	4231.5
283.2431	12835.6
285.18326	4774.4
293.22571	10416.2
297.18585	4532.6
299.20242	2796.2
301.25284	9529.2
307.24222	7566.6
311.23691	8945.1
317.22821	13471.0
325.21741	4337.9
325.25293	10359.0
329.24826	20892.7
335.23761	42766.4
338.18222	2742.9
341.24774	8268.2
343.26535	5055.9
353.24762	156399.8
359.25778	3716.8
371.15152	4176.9
371.18961	5920.0
371.25851	120947.2
389.16467	6525.0
389.27191	58651.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024U
PEPMASS=389.26762
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9833; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024U
SCANS=660
ADDUCT=[M+H]+
EXACTMASS=388.26031979
FORMULA=N/A
SPLASH=splash10-0fki-0339000000-e89f1ad7e5325bda87f4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.0657	84.0
86.0928	47.0
90.67877	36.0
95.08372	51.0
97.10287	32.0
99.07881	19.0
101.02729	21.0
101.05949	85.0
103.05319	26.0
107.08134	25.0
110.10392	25.0
111.88703	29.0
112.10779	53.0
115.00764	34.0
115.05308	31.0
115.06853	23.0
120.06353	13.0
120.08118	49.0
121.1012	34.0
122.05676	19.0
123.07686	18.0
125.05713	21.0
127.07246	31.0
128.06152	21.0
130.06837	32.0
131.08493	53.0
132.08174	44.0
133.06425	22.0
133.18817	19.0
135.12517	24.0
137.04231	23.0
137.08545	25.0
139.07072	32.0
140.14098	26.0
141.07057	46.0
142.07326	21.0
143.08524	139.0
144.04422	33.0
144.09311	28.0
145.09843	14.0
146.10904	28.0
147.11351	35.0
154.07227	23.0
154.13408	19.0
155.08287	40.0
155.10762	36.0
157.09807	57.0
158.05551	28.0
158.09624	22.0
159.07835	24.0
159.11719	47.0
160.08026	21.0
160.1223	24.0
161.05661	12.0
161.09525	42.0
161.12949	19.0
162.09178	28.0
162.13406	18.0
163.14311	35.0
165.12933	35.0
166.07397	24.0
167.00487	34.0
167.08514	27.0
167.105	38.0
169.07936	58.0
169.10553	23.0
171.11615	86.0
173.09557	24.0
173.13135	72.0
174.07402	12.0
175.07295	55.0
176.15733	12.0
177.09039	19.0
181.10179	35.0
181.12305	22.0
183.12886	36.0
185.10527	31.0
185.13593	20.0
187.14468	60.0
190.16092	20.0
193.09708	24.0
195.11652	38.0
195.13835	41.0
196.10008	35.0
196.12505	30.0
196.84468	36.0
197.13004	114.0
199.10745	25.0
199.14833	74.0
200.10738	15.0
201.12569	38.0
202.15895	32.0
205.12282	38.0
206.15343	11.0
207.10727	20.0
209.07303	40.0
209.13374	46.0
209.15501	37.0
210.13629	37.0
211.14769	176.0
213.09105	25.0
213.12927	26.0
213.1628	50.0
214.15154	34.0
215.05614	18.0
215.14058	47.0
216.14935	16.0
219.14229	16.0
222.13509	29.0
223.14618	14.0
225.15839	20.0
226.17307	13.0
226.255	49.0
227.13924	17.0
229.11284	16.0
229.15509	96.0
231.17081	29.0
233.13226	16.0
235.20375	22.0
236.14398	17.0
237.16324	66.0
238.16548	35.0
239.13707	44.0
239.18712	42.0
241.16	22.0
241.18945	18.0
243.12819	17.0
245.15512	46.0
245.22185	27.0
246.14903	16.0
247.16124	22.0
249.15952	29.0
249.17937	26.0
251.16608	13.0
252.05173	37.0
252.18575	37.0
253.1601	58.0
253.1946	102.0
254.19841	45.0
255.13683	12.0
255.18025	26.0
255.2114	27.0
256.17615	21.0
257.19595	19.0
258.12399	32.0
259.17941	22.0
260.16504	27.0
261.14542	26.0
261.19516	41.0
263.16418	22.0
264.18781	28.0
264.99411	25.0
265.07681	20.0
265.20303	30.0
268.11874	21.0
268.155	16.0
269.15186	33.0
270.1955	23.0
271.1684	31.0
271.21375	52.0
272.17267	42.0
273.12387	25.0
273.18198	15.0
274.21924	45.0
275.1965	49.0
275.43097	30.0
276.05823	11.0
277.18118	34.0
278.15964	19.0
278.19998	29.0
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280.09387	18.0
283.17026	39.0
283.23993	30.0
285.1795	14.0
288.17734	22.0
288.2095	18.0
289.03381	24.0
289.17252	40.0
291.19858	21.0
293.22629	62.0
294.18289	23.0
295.16895	20.0
297.18246	19.0
297.21396	16.0
300.19626	32.0
301.14331	17.0
302.4072	22.0
305.073	30.0
306.1936	32.0
307.18402	31.0
307.23981	25.0
308.23773	17.0
309.66553	21.0
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312.13611	24.0
313.21957	24.0
315.1868	25.0
315.23853	18.0
317.2464	33.0
319.13937	27.0
323.24747	33.0
324.62112	26.0
325.25003	54.0
325.59717	26.0
327.17697	29.0
327.22852	88.0
328.21173	17.0
329.17398	30.0
330.14594	27.0
332.17444	29.0
333.21844	57.0
334.0903	18.0
334.21857	28.0
335.1918	17.0
335.23325	236.0
336.20633	29.0
336.23843	86.0
336.64838	30.0
337.24506	52.0
339.23691	22.0
341.1673	26.0
341.19073	19.0
341.2338	45.0
342.78769	21.0
343.20093	40.0
343.26129	72.0
344.19501	20.0
345.10739	22.0
347.16852	14.0
348.81088	27.0
350.18774	20.0
351.22672	129.0
351.27292	39.0
351.92831	29.0
352.18893	21.0
352.23029	66.0
352.27777	33.0
353.2446	775.0
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354.25006	111.0
355.27277	34.0
356.18018	30.0
356.6442	32.0
357.20193	31.0
362.84485	58.0
364.23526	33.0
368.05554	19.0
368.98044	36.0
369.23599	89.0
370.23831	50.0
370.6763	11.0
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372.26196	269.0
373.18637	11.0
373.23526	34.0
373.26584	82.0
374.26151	21.0
374.82947	27.0
374.96628	42.0
375.43039	18.0
378.66095	43.0
379.17889	17.0
380.75391	27.0
383.00955	23.0
387.10104	36.0
387.15555	49.0
387.25226	145.0
387.72101	56.0
388.11533	11.0
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545.25806	17.0
545.31146	14.0
571.74884	23.0
617.33844	14.0
623.20752	16.0
645.38116	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024V
PEPMASS=389.267865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9836; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024V
SCANS=661
ADDUCT=[M+H]+
EXACTMASS=388.26056503
FORMULA=N/A
SPLASH=splash10-0r0s-0795100000-474fbcda67cea6d61d33
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024W
PEPMASS=389.267866
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=41.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9836; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024W
SCANS=662
ADDUCT=[M+H]+
EXACTMASS=388.26056615
FORMULA=N/A
SPLASH=splash10-0fmj-1937000000-a5f6837ab5c1b7e24c94
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024X
PEPMASS=389.26783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9835; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024X
SCANS=663
ADDUCT=[M+H]+
EXACTMASS=388.26052986
FORMULA=N/A
SPLASH=splash10-0fki-0459000000-93629d3b6c51dfcccb61
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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355.21417	17.0
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356.47864	15.0
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357.24292	42.0
358.20691	21.0
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359.08328	19.0
360.1554	19.0
362.23782	25.0
367.67783	41.0
368.16724	32.0
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370.20654	27.0
370.2438	122.0
371.17429	22.0
371.26019	830.0
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376.26672	24.0
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386.21622	23.0
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386.67297	27.0
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387.24899	320.0
387.32123	51.0
387.39728	20.0
387.69983	23.0
388.09067	16.0
388.16144	61.0
388.22519	95.0
388.25638	170.0
388.33676	130.0
388.38678	14.0
388.76169	12.0
388.90332	13.0
389.16776	59.0
389.19778	82.0
389.27008	366.0
389.33841	31.0
389.61426	30.0
389.75082	46.0
390.22131	43.0
390.27338	192.0
390.64511	21.0
391.17682	20.0
391.23419	69.0
391.26797	87.0
391.29947	47.0
391.5687	28.0
391.65536	29.0
392.10049	19.0
392.16003	50.0
392.21335	69.0
392.25351	46.0
392.47296	22.0
393.21039	25.0
394.50604	16.0
395.36789	27.0
401.13611	17.0
414.36389	25.0
429.23459	21.0
434.16327	34.0
438.27963	23.0
445.06601	17.0
447.22635	34.0
449.19489	33.0
456.06168	16.0
473.35327	31.0
478.2966	24.0
486.2674	22.0
490.15988	26.0
500.76685	24.0
503.25897	18.0
511.19577	23.0
513.29486	17.0
566.33911	26.0
632.3877	26.0
633.40143	20.0
661.33649	18.0
668.2771	12.0
673.33777	19.0
1143.23035	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024Y
PEPMASS=389.268879
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9846; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024Y
SCANS=664
ADDUCT=[M+H]+
EXACTMASS=388.261579256875
FORMULA=N/A
SPLASH=splash10-0uk9-4923000000-36d08a1049c69fa9bfc1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.21107	962.0
50.21141	1646.5
50.21175	1929.5
50.21209	1610.3
50.21242	900.1
53.0382	708.3
53.03857	2012.6
53.03893	4063.4
53.0393	8230.7
53.03967	8661.7
53.04003	5709.2
53.0404	2471.9
53.04076	1013.9
55.01719	639.7
55.01757	2266.8
55.01796	6120.6
55.01835	10435.9
55.01873	12533.1
55.01912	8808.0
55.01951	4467.8
55.01989	902.4
55.05242	1591.1
55.05281	1539.6
55.05334	2509.8
55.05373	5333.7
55.05412	14793.1
55.0545	31662.7
55.05489	50087.4
55.05527	54107.7
55.05566	35939.6
55.05605	17660.7
55.05644	3088.7
56.04887	720.3
56.04927	2240.9
56.04967	4396.8
56.05007	8968.8
56.05046	8223.5
56.05086	4946.8
56.05126	1963.5
56.05166	677.0
57.03299	651.2
57.03339	1878.3
57.0338	3366.5
57.03421	4105.8
57.03462	3503.6
57.03503	2013.4
57.03544	691.2
57.06936	1317.7
57.06977	3413.6
57.07018	6864.1
57.07058	9930.4
57.07099	8224.7
57.0714	4646.7
57.07181	1717.8
57.07222	654.1
59.04874	579.6
59.04917	1511.7
59.0496	2337.2
59.05003	2489.7
59.05046	1837.8
59.05089	847.7
60.08058	916.9
60.08102	1629.4
60.08147	1937.5
60.08191	1586.5
60.08235	813.3
65.03788	892.9
65.03838	2332.0
65.03887	3679.4
65.03937	3995.9
65.03986	3070.1
65.04037	1619.0
65.04086	571.7
67.05115	66.2
67.05167	3015.9
67.05219	1639.8
67.05281	2966.8
67.05334	8031.0
67.05386	24300.9
67.05437	45625.6
67.05489	66131.3
67.05542	59657.7
67.05594	36476.2
67.05646	15036.8
67.05698	2825.9
67.0575	63.5
68.04881	1396.9
68.04935	3100.9
68.04988	4659.5
68.05041	5045.2
68.05094	4004.1
68.05148	2284.3
68.05201	910.1
69.03198	558.1
69.03252	3422.0
69.03307	11529.2
69.03362	20958.0
69.03416	29072.7
69.0347	24245.0
69.03525	14306.9
69.03579	5065.9
69.03633	850.0
69.06792	1030.6
69.06846	2043.6
69.069	5919.8
69.06955	17072.4
69.07009	29293.1
69.07063	38486.2
69.07118	30364.0
69.07172	17619.9
69.07227	5496.3
69.07281	823.5
70.06149	484.3
70.06205	1980.3
70.06261	3021.0
70.06316	1593.9
70.06384	3011.6
70.06439	9297.1
70.06495	21789.2
70.06551	35413.7
70.06606	39951.6
70.06661	27360.9
70.06717	14029.7
70.06773	3187.1
70.06828	63.7
70.7867	791.4
70.78726	1965.2
70.78783	3165.3
70.7884	3811.0
70.78896	3499.0
70.78953	2383.4
70.79009	1207.1
71.01202	960.2
71.01259	1924.4
71.01315	2566.1
71.01373	2413.5
71.01429	1553.6
71.01485	561.3
71.04783	656.2
71.0484	3423.9
71.04897	8376.1
71.04953	13682.0
71.0501	14703.2
71.05067	9582.8
71.05124	4479.8
71.0518	780.6
71.08472	543.9
71.08528	1718.3
71.08585	2925.1
71.08642	3331.3
71.08699	2645.1
71.08755	1420.8
72.07964	1067.0
72.08022	4605.2
72.0808	9212.8
72.08138	14021.7
72.08196	14060.8
72.08254	8820.6
72.08312	3843.9
72.0837	240.2
73.02705	816.2
73.02764	2187.5
73.02823	3964.2
73.02882	5134.9
73.02941	4887.4
73.03001	3391.1
73.03059	1651.2
73.03119	564.4
77.03833	812.1
77.03897	1557.1
77.03961	1940.1
77.04025	1651.8
77.04089	939.5
78.04586	1024.9
78.04651	1975.1
78.04716	2586.2
78.04782	2430.7
78.04847	1609.2
78.04913	658.2
79.0514	620.6
79.05206	1899.5
79.05273	6318.0
79.0534	20199.5
79.05406	39352.9
79.05473	59071.2
79.0554	56423.3
79.05606	35424.8
79.05673	15925.7
79.0574	3370.6
80.04773	690.8
80.04841	1949.7
80.04909	4029.7
80.04977	7511.3
80.05045	7440.9
80.05112	3799.6
80.0518	1719.6
80.05248	554.2
81.032	613.9
81.03269	1966.1
81.03339	3569.5
81.03407	4399.8
81.03477	3827.8
81.03546	2307.0
81.03615	886.7
81.06594	509.3
81.06664	2218.5
81.06733	3394.1
81.06802	9803.7
81.06871	33225.1
81.0694	75397.6
81.07009	121164.9
81.07079	133553.0
81.07148	91362.1
81.07217	47764.2
81.07286	13281.2
81.07355	2436.2
81.07425	528.4
82.06414	886.6
82.06484	2016.5
82.06554	2784.7
82.06625	2689.6
82.06696	1859.3
82.06767	876.0
82.0726	1427.7
82.0733	2151.4
82.07401	2284.8
82.07471	1712.6
82.07542	830.2
83.0471	871.7
83.04781	4258.4
83.04853	10835.4
83.04925	17820.0
83.04996	20070.9
83.05068	13827.9
83.0514	7183.5
83.05212	1899.1
83.08309	247.9
83.08381	2234.5
83.08453	8509.2
83.08525	16761.4
83.08597	24895.9
83.08669	22738.2
83.0874	13957.0
83.08812	5878.8
83.08884	1443.2
84.04288	1224.5
84.04361	3106.2
84.04434	7702.9
84.04507	9730.2
84.0458	7700.8
84.04653	4353.7
84.04726	1833.8
84.048	727.2
84.07799	542.3
84.07872	2470.2
84.07945	9449.7
84.08018	23029.6
84.08091	37710.1
84.08164	43147.4
84.08237	30259.1
84.08311	16174.0
84.08384	4408.7
84.08457	347.0
85.02684	1223.4
85.02759	2747.9
85.02833	4289.0
85.02908	4862.9
85.02982	4054.8
85.03056	2422.7
85.0313	973.9
85.06251	1064.9
85.06326	4970.7
85.064	14178.3
85.06474	23999.4
85.06548	29142.3
85.06623	21204.1
85.06697	11719.4
85.06772	3539.1
85.06847	972.9
85.08337	1167.8
85.08412	2105.1
85.08487	2394.6
85.08561	1793.0
85.08636	792.1
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86.05846	1753.9
86.05922	4455.6
86.05998	7916.5
86.06074	10338.9
86.06149	8307.6
86.06225	4932.5
86.063	1585.7
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86.09406	1293.4
86.09482	4829.9
86.09557	15011.8
86.09633	25893.8
86.09709	32924.6
86.09785	24792.7
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86.09937	4106.4
86.10012	876.2
87.04194	417.5
87.04271	1686.1
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87.04502	7734.6
87.04579	3844.6
87.04656	1808.8
87.04733	561.7
89.0219	1272.4
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89.02429	4231.9
89.02509	3468.8
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89.05765	1429.4
89.05845	6542.6
89.05924	12941.8
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91.05119	1285.6
91.05202	5994.9
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91.05449	71045.7
91.05531	66718.4
91.05614	41815.6
91.05696	18832.5
91.05779	5267.6
91.05861	1801.0
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92.24265	1688.7
92.24349	2272.5
92.24433	2393.4
92.24518	1969.6
92.24602	1197.5
93.06474	322.4
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93.06644	2607.4
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93.06815	28612.4
93.069	67795.0
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93.0707	124049.2
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93.07326	13091.5
93.0741	3358.5
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93.07581	1795.7
93.07664	3667.9
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94.0741	3342.7
94.07497	2362.6
94.07584	1080.7
95.04639	1348.1
95.04726	5460.6
95.04814	14236.3
95.04903	23720.4
95.0499	28195.1
95.05078	20225.1
95.05166	10915.1
95.05254	3061.8
95.05342	366.0
95.05867	1102.0
95.05955	1689.1
95.06042	1865.0
95.0613	1579.5
95.06219	970.7
95.08064	1116.6
95.08152	1935.4
95.0824	5087.0
95.08327	19373.2
95.08416	62823.4
95.08504	113597.6
95.08591	157640.8
95.08679	133495.2
95.08768	80569.2
95.08855	31811.9
95.08943	8511.5
95.09031	2323.2
95.09119	1445.0
96.04271	850.7
96.0436	1903.9
96.04449	2605.1
96.04538	2380.5
96.04627	1389.5
96.07932	1197.1
96.08021	2538.2
96.0811	3478.0
96.08199	3355.2
96.08289	2329.2
96.08378	1155.2
97.0621	1069.8
97.063	4421.5
97.06391	9875.2
97.06482	15661.0
97.06573	16175.9
97.06664	10452.6
97.06754	4857.1
97.06844	1039.6
97.09924	1130.7
97.10014	2682.9
97.10105	4345.4
97.10196	5041.3
97.10287	4229.1
97.10378	2502.4
97.10468	1019.8
98.0581	899.9
98.05902	2084.7
98.05994	2994.6
98.06086	2937.5
98.06178	1961.5
98.06271	819.3
98.29241	1144.6
98.29333	1811.0
98.29426	2065.6
98.29518	1717.7
98.2961	984.8
99.04144	2818.8
99.04238	11258.3
99.04331	21650.7
99.04425	31603.9
99.04518	28528.3
99.04612	17649.6
99.04705	7656.6
99.04799	1993.1
99.04892	274.6
99.07798	1167.0
99.07891	3510.1
99.07985	6661.7
99.08078	9463.0
99.08172	8066.2
99.08266	3577.4
99.08359	1534.5
99.08453	428.1
101.05604	284.0
101.057	2487.9
101.05796	9296.5
101.05893	17247.1
101.05989	24321.5
101.06085	20779.3
101.06181	12531.1
101.06278	4994.3
101.06374	1290.1
103.05147	858.2
103.05246	4915.3
103.05345	9620.7
103.05444	13890.7
103.05544	12275.0
103.05643	7588.0
103.05742	3181.1
103.05841	930.7
104.06784	593.6
104.06885	1829.2
104.06985	3812.2
104.07086	7816.5
104.07187	5266.0
104.07288	3781.8
104.07388	1916.1
104.07489	641.6
105.03192	881.2
105.03294	1792.2
105.03397	2202.2
105.03499	1806.0
105.036	939.7
105.06255	1753.9
105.06358	1606.7
105.0646	2008.6
105.06562	1614.1
105.06654	6796.6
105.06756	28931.7
105.06858	69206.5
105.0696	112853.4
105.07063	125721.6
105.07165	86727.2
105.07266	46046.4
105.07368	14215.1
105.07471	4487.0
105.07573	2526.0
105.07675	1292.4
106.06331	1060.7
106.06435	2000.0
106.06538	2621.7
106.06641	2487.7
106.06745	1662.6
106.06849	663.0
107.04586	720.5
107.04691	3573.1
107.04797	8287.1
107.04901	13409.7
107.05006	14187.3
107.05112	9304.4
107.05216	4588.0
107.05322	1166.1
107.08044	1286.3
107.0815	2427.8
107.08255	11128.1
107.0836	39735.7
107.08465	75585.7
107.0857	109611.7
107.08675	98284.7
107.0878	60862.4
107.08885	26526.9
107.0899	7996.2
107.09096	2748.7
107.092	1416.3
108.07942	1280.8
108.08048	2466.4
108.08155	3084.5
108.08262	2673.6
108.08368	1555.7
108.08688	1269.8
108.08794	2357.0
108.08901	2876.4
108.09007	2447.0
108.09114	1412.7
109.06089	280.7
109.06197	3548.9
109.06305	12132.5
109.06413	21103.9
109.06522	27340.5
109.06629	21177.1
109.06738	12325.8
109.06845	4055.8
109.06953	760.7
109.07398	1245.2
109.07507	2356.5
109.07614	3189.5
109.07722	2960.8
109.0783	1840.7
109.07938	725.7
109.09661	121.9
109.09769	2983.0
109.09878	12796.5
109.09985	29408.3
109.10094	47496.4
109.10201	51880.6
109.1031	35442.9
109.10418	18648.5
109.10526	5576.9
109.10634	1361.2
110.05715	699.0
110.05824	1775.3
110.05934	3144.3
110.06043	3956.7
110.06153	3667.1
110.06262	2535.1
110.06372	1362.8
110.06701	988.5
110.0681	2014.9
110.0692	5495.8
110.07029	9391.8
110.07139	12603.4
110.07248	11044.9
110.07358	6859.1
110.07467	2776.8
110.07577	949.3
111.07698	879.6
111.07809	3150.9
111.0792	7406.4
111.08031	12019.8
111.08142	13177.8
111.08253	8771.2
111.08364	4261.2
111.08475	824.8
113.05697	1304.3
113.05811	2266.2
113.05924	2741.9
113.06039	2403.1
113.06152	1486.0
115.05173	817.0
115.05291	1892.2
115.05408	2953.8
115.05524	3182.8
115.05642	2351.9
115.05759	1071.4
116.0672	1130.4
116.06838	4887.0
116.06957	8874.7
116.07076	11963.6
116.07195	9391.1
116.07313	5325.7
116.07431	1789.3
116.0755	651.8
117.05412	864.7
117.05532	1675.1
117.05652	2089.9
117.05772	1778.4
117.05892	924.6
117.06604	1522.6
117.06724	6855.9
117.06844	15519.1
117.06964	24912.8
117.07085	25679.3
117.07204	16646.2
117.07325	8092.1
117.07445	2150.0
117.07565	629.1
118.06219	583.7
118.06342	1691.8
118.06463	2831.5
118.06585	3218.1
118.06706	2505.1
118.06828	1210.4
119.04639	982.1
119.04762	1902.2
119.04886	2474.2
119.05009	2294.5
119.05132	1495.0
119.07952	299.5
119.08075	2394.4
119.08199	13588.1
119.08321	46239.1
119.08445	82600.5
119.08568	112495.4
119.08691	92409.2
119.08815	55226.8
119.08938	21103.6
119.09061	6062.5
119.09184	1879.4
119.09308	930.7
120.07647	77.5
120.07771	3330.6
120.07896	8856.0
120.08021	14854.4
120.08146	16012.5
120.0827	10731.5
120.08395	5423.4
120.08521	1787.8
120.08645	1600.2
120.08786	2624.3
120.0891	3065.6
120.09035	2410.1
120.0916	1258.3
121.05954	390.0
121.06081	2084.1
121.06207	9566.8
121.06333	20448.7
121.0646	31767.9
121.06586	30982.5
121.06712	19578.7
121.06838	8998.1
121.06965	2288.0
121.07092	675.7
121.09618	1433.3
121.09745	8163.9
121.09872	30008.3
121.09998	56327.1
121.10124	79902.0
121.10251	68829.8
121.10377	41834.9
121.10503	16814.8
121.10629	4856.5
121.10756	2131.1
121.10883	2056.2
121.11018	3788.4
121.11145	567.0
122.05733	1642.8
122.05861	3077.2
122.05989	4010.1
122.06117	3719.6
122.06245	2367.2
122.06373	922.4
123.04023	831.3
123.04152	2160.5
123.04282	3905.8
123.04411	5015.5
123.0454	4705.8
123.0467	3203.6
123.04799	1521.3
123.07503	769.4
123.07632	3158.3
123.07762	12691.8
123.07891	25629.9
123.08021	38442.3
123.0815	35776.8
123.0828	22241.5
123.08409	9817.1
123.08539	2592.9
123.08669	512.7
123.11404	3445.6
123.11533	8204.6
123.11662	13121.5
123.11792	12554.1
123.11922	7865.6
123.12051	3598.6
123.1218	909.0
124.07172	545.7
124.07304	2054.8
124.07435	4119.8
124.07566	7897.4
124.07697	6209.6
124.07828	3193.8
124.07959	1368.7
125.05656	594.4
125.05788	1751.1
125.0592	2893.1
125.06053	3103.0
125.06186	2235.7
125.06319	1007.7
125.09237	1271.0
125.0937	4317.2
125.09502	7782.7
125.09635	10665.4
125.09768	8879.2
125.09901	5197.4
125.10033	2007.7
125.10165	772.4
126.08939	1566.4
126.09074	2740.7
126.09208	3265.2
126.09342	2730.5
126.09476	1537.6
127.07122	1177.5
127.07258	3050.9
127.07394	6353.1
127.07529	9373.6
127.07665	8063.2
127.07801	4728.9
127.07937	1490.4
128.05905	900.5
128.06042	2177.3
128.06181	3328.6
128.06319	3563.1
128.06456	2672.9
128.06593	1304.5
129.06508	1040.5
129.06648	5808.7
129.06787	13508.9
129.06926	21795.1
129.07065	22582.3
129.07204	14835.9
129.07343	7414.3
129.07481	2335.3
129.07622	1010.1
130.06117	1508.8
130.06258	5585.3
130.06398	10456.7
130.06538	14324.8
130.06679	11180.3
130.06821	6248.4
130.06961	1662.4
130.08368	824.2
130.08508	1903.4
130.08649	2687.1
130.08789	2667.4
130.08931	1985.0
130.09071	1115.4
131.0443	772.2
131.04573	2242.7
131.04715	6333.8
131.04857	10073.1
131.04999	11138.3
131.05142	7795.6
131.05284	4327.7
131.05426	1050.7
131.06706	958.5
131.0685	2054.9
131.06992	2822.0
131.07133	2526.5
131.07275	1280.3
131.07964	913.0
131.08105	7814.1
131.08247	30648.6
131.08391	58410.4
131.08533	84204.2
131.08675	73946.6
131.08817	45381.7
131.0896	19305.5
131.09102	5912.7
131.09244	2281.4
131.09387	1227.8
132.0415	708.7
132.04294	1701.7
132.04439	2301.7
132.04582	2027.3
132.04726	1110.9
132.07559	307.1
132.07703	3841.3
132.07846	8850.8
132.07991	14273.8
132.08134	14091.8
132.08278	8835.5
132.08423	4085.1
132.08566	1156.6
132.09908	762.4
132.10052	1870.2
132.10196	2757.3
132.10339	2715.3
132.10484	1849.3
132.10628	823.9
133.06032	1384.9
133.06178	3215.0
133.06323	7987.4
133.0647	10169.6
133.06615	7970.3
133.0676	4732.3
133.06906	1465.3
133.07198	1158.5
133.07343	1896.6
133.07487	2431.9
133.07634	2438.2
133.07779	1963.4
133.07925	1279.5
133.08215	841.7
133.08362	3960.8
133.08507	7867.2
133.08653	9103.1
133.08798	7006.5
133.08945	3079.7
133.0909	2537.6
133.09503	519.3
133.09648	7262.7
133.09795	30403.4
133.0994	60489.9
133.10086	90747.1
133.10231	84466.8
133.10378	53126.1
133.10522	24466.6
133.10669	7786.5
133.10814	2784.2
133.10959	897.9
134.05565	1026.4
134.05711	2212.1
134.05859	3397.5
134.06006	3801.2
134.06154	3162.5
134.063	1943.6
134.06448	846.7
135.04134	1377.9
135.04283	2418.5
135.04431	2907.4
135.04581	2490.6
135.04729	1460.5
135.0753	287.2
135.0768	4408.1
135.07828	10617.9
135.07977	17356.5
135.08125	17514.2
135.08275	11048.7
135.08423	5068.2
135.08572	1161.5
135.11107	1288.0
135.11255	8146.5
135.11404	27013.1
135.11554	46556.2
135.11702	60031.5
135.11852	46140.2
135.12	26792.8
135.12149	9046.5
135.12299	2256.7
136.03644	1191.2
136.03795	2214.4
136.03946	2810.3
136.04095	2542.0
136.04247	1571.0
136.07106	752.6
136.07256	2052.3
136.07407	4696.2
136.07558	7616.6
136.07707	7042.6
136.07858	3602.5
136.08009	1588.6
137.05493	1017.1
137.05646	4250.4
137.05798	9119.5
137.05949	14345.0
137.06102	14438.6
137.06255	9231.1
137.06407	4334.8
137.06558	846.9
137.09109	1292.7
137.09262	7182.0
137.09413	15420.1
137.09566	24097.5
137.09718	23526.1
137.09871	14940.1
137.10022	6964.5
137.10175	1923.9
137.10327	639.7
138.0507	1011.8
138.05223	1762.2
138.05377	2359.7
138.05531	2372.1
138.05685	1689.3
138.0584	738.2
138.12456	1245.8
138.1261	2847.0
138.12764	4070.5
138.12918	3988.7
138.13072	2679.9
138.13226	1130.2
139.06998	617.5
139.07153	1744.3
139.07309	3470.8
139.07465	4796.7
139.0762	4799.7
139.07776	3478.8
139.07932	1733.0
139.08087	569.9
139.10732	817.9
139.10887	2174.7
139.11043	3993.1
139.11198	5080.1
139.11354	4600.6
139.1151	2914.7
139.11665	1196.6
140.06599	670.3
140.06758	1775.8
140.06915	2977.4
140.07072	3441.6
140.0723	2791.0
140.07387	1476.1
141.06482	1152.3
141.06641	1994.1
141.06799	5991.9
141.06958	10224.8
141.07117	11010.2
141.07275	7413.0
141.07436	3805.1
141.07594	917.0
142.0728	1004.3
142.0744	4810.3
142.07602	9051.4
142.07762	12455.5
142.07922	9979.7
142.08083	5788.0
142.08244	1820.2
142.08405	895.7
143.07048	780.9
143.0721	1656.1
143.07372	3399.8
143.07535	2725.4
143.07697	1377.1
143.0782	369.4
143.07982	3024.1
143.08144	14831.7
143.08307	33399.0
143.08469	53430.7
143.0863	55954.7
143.08794	37305.0
143.08955	19129.2
143.09119	6174.1
143.0928	2260.2
143.09442	1291.8
144.07541	891.0
144.07706	2980.6
144.07869	6687.2
144.08034	10638.3
144.08197	10146.3
144.08362	6006.8
144.08525	2342.2
144.0869	448.2
144.08853	1175.2
144.09018	3892.7
144.09181	6597.0
144.09346	8564.4
144.09509	4739.5
144.09674	2950.6
144.09837	1280.7
145.06116	1229.8
145.06281	2538.9
145.06447	3457.8
145.06612	3325.7
145.06778	2283.2
145.06944	1052.1
145.09404	985.2
145.0957	7991.7
145.09735	34028.1
145.09901	69031.1
145.10066	104774.3
145.10233	99474.7
145.10399	63018.4
145.10564	29350.3
145.1073	9256.8
145.10896	3754.7
145.11061	2545.3
145.11227	873.7
146.05537	1327.5
146.05704	2854.9
146.05872	4575.8
146.06039	8125.3
146.06206	4807.0
146.06374	3129.7
146.06541	1433.6
146.09219	1282.5
146.09387	2884.2
146.09555	4332.6
146.09723	4466.1
146.09889	3099.9
146.10057	1306.3
146.21786	1020.8
146.21954	1798.8
146.22122	2124.5
146.2229	1775.2
146.22458	997.8
147.07506	1147.9
147.07675	2948.7
147.07845	7690.3
147.08014	10628.8
147.08183	9298.7
147.08351	5690.8
147.08521	2141.6
147.0869	919.5
147.11034	2445.5
147.11203	13386.7
147.11372	39630.4
147.11542	67410.3
147.11711	84134.8
147.1188	63347.8
147.1205	36470.7
147.12219	12637.4
147.12389	4287.7
147.12556	1746.2
147.12726	374.5
148.07129	1296.9
148.073	2643.5
148.07471	3715.2
148.07642	3633.9
148.07812	2375.4
148.07983	853.5
149.0553	1080.9
149.05702	2707.6
149.05875	4198.5
149.06047	4447.2
149.06219	3244.7
149.06392	1525.9
149.09154	1772.1
149.09328	8163.3
149.095	14614.5
149.09673	18719.3
149.09845	13850.8
149.10017	7681.4
149.1019	2414.4
149.10362	1745.1
149.10536	3645.2
149.10709	5832.5
149.10881	4515.0
149.11053	3012.6
149.11226	1481.8
149.1259	842.8
149.12762	4115.4
149.12936	12502.1
149.13109	21322.0
149.13281	26602.2
149.13454	19844.2
149.13626	11203.5
149.13799	3476.6
149.13972	771.8
150.08743	1029.4
150.08919	2105.0
150.09093	2824.6
150.09267	2656.9
150.09442	1724.4
150.09616	677.4
151.03525	974.1
151.037	1784.1
151.03876	2261.0
151.04053	2067.5
151.04228	1318.8
151.07222	997.9
151.07397	2114.9
151.07573	2737.9
151.0775	2341.9
151.07925	1231.7
151.10591	799.8
151.10767	3228.3
151.10944	8392.8
151.11119	13966.3
151.11296	16213.4
151.11472	11284.6
151.11649	5894.9
151.11824	1307.6
153.08543	1421.8
153.08723	3738.4
153.08902	7657.6
153.09082	11410.7
153.09262	10175.2
153.09442	6156.0
153.09621	2373.1
153.09801	870.5
154.73863	1039.8
154.74046	1727.3
154.74228	2033.4
154.74411	1773.4
154.74594	1120.4
155.06772	1584.2
155.06955	1983.0
155.07138	2150.7
155.07321	2382.6
155.07504	2547.2
155.07819	145.1
155.08002	3860.2
155.08185	13011.5
155.08368	22611.1
155.08551	29133.6
155.08734	22610.9
155.08917	13345.4
155.091	4988.0
155.09283	1589.6
156.06317	1313.5
156.06502	2418.8
156.06686	2964.0
156.06871	2564.1
156.07057	1550.0
156.07617	1356.0
156.07802	2400.4
156.07988	3028.3
156.08173	2774.7
156.08357	1796.1
156.08542	894.2
156.08727	1029.0
156.08911	2535.9
156.09097	6060.6
156.09282	8824.8
156.09467	8088.3
156.09651	4962.6
156.09837	1793.2
156.10022	622.7
157.09221	722.8
157.09409	2834.3
157.09595	15170.8
157.09781	44363.9
157.09969	75144.0
157.10155	92335.8
157.10342	68258.5
157.10529	38706.9
157.10715	13146.7
157.10902	4260.3
157.11089	1516.6
158.05482	737.2
158.05672	2181.0
158.05859	3921.1
158.06049	4751.1
158.06236	3956.1
158.06425	2137.4
158.06613	701.2
159.07542	812.0
159.07732	2099.5
159.07922	3473.9
159.08113	3911.8
159.08302	2958.2
159.08493	1354.3
159.10928	1979.1
159.11119	14023.5
159.1131	48630.5
159.11501	85522.2
159.1169	113377.7
159.1188	89812.5
159.12071	53159.9
159.12262	19465.1
159.12451	6567.1
159.12642	2898.9
159.12833	1738.8
159.13062	3172.0
160.07135	1115.7
160.07327	2483.6
160.0752	3586.3
160.0771	3616.9
160.07903	2516.0
160.08095	1117.8
161.05341	509.5
161.05534	1778.2
161.05728	3994.7
161.05922	7854.4
161.06116	7344.9
161.0631	4380.1
161.06503	1505.8
161.06891	1395.1
161.07085	2345.2
161.07278	2569.1
161.07472	1937.9
161.07666	980.3
161.08815	243.2
161.09009	2242.5
161.09203	8651.2
161.09396	16536.7
161.0959	23552.9
161.09784	20255.9
161.09978	12231.8
161.10172	4912.9
161.10365	1455.8
161.12477	566.6
161.12672	4586.1
161.12866	16332.0
161.1306	28577.8
161.13254	36952.2
161.13448	28110.8
161.13641	16104.1
161.13835	5228.9
161.14029	1702.9
161.14224	953.5
162.05038	1270.4
162.05234	2805.3
162.05429	3952.0
162.05626	3790.7
162.05821	2438.0
162.06017	933.7
162.0856	871.7
162.08755	4374.0
162.08952	8841.7
162.09148	13182.6
162.09343	11768.2
162.09538	6903.4
162.09735	2459.1
162.0993	24.9
163.07048	910.6
163.07245	2194.2
163.07443	3352.0
163.0764	3416.2
163.07838	2296.9
163.08035	875.5
163.10597	1804.1
163.10796	7865.2
163.10992	14646.6
163.11191	20008.4
163.11388	16118.8
163.11586	9600.2
163.11783	3421.9
163.11981	1444.7
163.12184	2162.4
163.12381	2850.6
163.12579	2658.7
163.12776	1702.4
163.12975	674.5
163.14159	1172.5
163.14357	2940.5
163.14555	7016.0
163.14752	11431.1
163.14951	12113.0
163.15147	8190.0
163.15346	4286.9
163.15543	1134.6
165.08553	896.7
165.08752	2591.6
165.08954	4693.3
165.09155	7892.6
165.09357	5887.4
165.09558	2708.9
165.0976	1013.6
165.12173	983.1
165.12375	2502.0
165.12576	5227.6
165.12776	8021.5
165.12978	7130.0
165.13179	3231.0
165.1338	1307.8
166.08167	1087.4
166.08369	2467.0
166.08572	3633.5
166.08775	3749.0
166.08978	2710.0
166.09181	1266.0
167.06638	1382.6
167.06842	2645.4
167.07048	3363.6
167.07253	3006.1
167.07457	1884.6
167.07661	930.2
167.07866	982.4
167.08072	2150.5
167.08276	3677.3
167.08481	4446.2
167.08685	3867.3
167.08891	2400.1
167.09096	1099.0
167.1012	853.0
167.10324	5691.0
167.10529	10621.0
167.10735	13804.1
167.10939	10180.4
167.11143	5624.5
167.11349	1753.8
167.11554	748.9
168.08881	890.8
168.09087	2119.4
168.09294	2959.0
168.095	2564.3
168.09708	1262.3
169.08102	533.9
169.0831	1999.6
169.08519	4470.3
169.08728	6957.3
169.08936	5296.3
169.09145	2309.1
169.09354	1360.7
169.09497	6185.4
169.09705	19856.3
169.09914	33784.6
169.10123	42872.4
169.1033	32183.8
169.10539	18297.7
169.10748	5896.7
169.10956	1950.2
169.11165	968.7
170.10309	424.3
170.10519	1641.5
170.1073	3050.9
170.10939	3468.6
170.1115	2581.8
170.1136	1170.4
171.07501	1200.6
171.07713	2423.7
171.07925	3314.2
171.08139	3254.6
171.08351	2292.5
171.08563	1084.3
171.10863	1441.4
171.11075	8579.6
171.11287	26443.5
171.11499	45294.7
171.11713	56961.2
171.11925	42928.6
171.12137	24657.5
171.12349	8365.1
171.12561	2648.1
171.12773	794.0
172.06815	1209.4
172.07028	2307.1
172.07242	3042.0
172.07457	2955.9
172.07671	2120.4
172.07884	1039.4
173.08945	1011.9
173.09161	2699.7
173.09377	6088.8
173.09593	8932.7
173.09808	7902.7
173.10025	3585.0
173.1024	1544.6
173.12355	524.6
173.1257	6195.3
173.12787	23784.5
173.13004	44073.5
173.13219	61669.9
173.13435	52353.9
173.13651	31770.6
173.13867	12951.3
173.14084	4168.6
173.14299	1613.4
174.08713	1575.7
174.08929	2761.0
174.09148	3078.1
174.09366	2228.6
174.09584	905.4
175.07149	1567.0
175.07367	2748.1
175.07587	3136.7
175.07806	2382.3
175.08026	1050.1
175.10182	747.2
175.10402	2172.5
175.10622	10342.2
175.10841	24661.5
175.11061	39862.2
175.11281	41977.4
175.11501	27698.1
175.1172	13741.9
175.1194	4239.6
175.1216	1919.2
175.12379	1519.7
175.13945	264.8
175.14165	2430.3
175.14384	9452.7
175.14604	17454.7
175.14824	24050.3
175.15044	19726.0
175.15263	11498.7
175.15483	3794.9
175.15703	363.6
177.08553	1189.5
177.08775	2614.2
177.08998	3860.6
177.09222	4026.3
177.09445	2920.7
177.09669	1318.4
177.12054	2565.9
177.12277	10606.1
177.12502	18942.2
177.12724	24993.9
177.12949	19560.2
177.13171	11508.2
177.13396	4162.1
177.1362	1508.6
177.15929	1353.6
177.16153	2099.9
177.16376	2278.5
177.166	1802.5
177.16823	1014.9
178.08192	1533.0
178.08418	3446.1
178.08644	5016.9
178.08868	5153.0
178.09094	3791.0
178.0932	1951.9
178.09546	777.4
179.09993	2597.9
179.1022	10208.6
179.10448	18289.9
179.10675	24247.7
179.10902	18907.2
179.1113	10964.6
179.11357	3673.7
179.11584	911.7
180.09557	828.7
180.09785	2167.7
180.10014	3616.6
180.10245	4201.6
180.10474	3438.9
180.10703	1884.5
180.10931	613.8
181.09442	1055.7
181.09673	4629.6
181.09903	8423.7
181.10135	11107.4
181.10365	9107.3
181.10597	5153.3
181.10828	1631.4
181.1106	117.7
181.11522	491.2
181.11752	4166.4
181.11984	8979.7
181.12215	13614.3
181.12447	12395.9
181.12677	7628.1
181.12909	3151.9
181.13139	1029.6
182.10167	1115.2
182.104	3535.8
182.10632	7118.9
182.10866	10314.5
182.11099	8917.1
182.11331	5323.1
182.11565	1769.4
182.11798	531.7
183.10706	518.7
183.10941	4707.9
183.11176	18086.1
183.11411	32675.2
183.11646	44453.6
183.1188	36415.0
183.12115	21810.0
183.1235	8633.3
183.12585	2937.9
183.1282	1077.5
184.07033	1301.1
184.07269	2256.9
184.07507	2603.6
184.07744	2082.0
184.0798	1103.1
185.09053	705.8
185.09293	1730.5
185.09531	2495.5
185.0977	2271.4
185.10008	1188.6
185.12366	1393.0
185.12604	8136.5
185.12843	23013.2
185.13081	38989.3
185.13321	46370.9
185.13559	33164.1
185.13799	18112.4
185.14037	5572.0
185.14276	1679.7
185.14516	797.1
187.10315	628.8
187.10558	1850.2
187.108	5461.8
187.11043	9498.2
187.11285	11826.3
187.11528	8646.5
187.11771	4658.3
187.12013	1831.9
187.12256	745.9
187.13896	717.5
187.14139	3770.6
187.14381	11699.0
187.14624	19942.0
187.14867	24575.5
187.15109	18081.2
187.15352	10044.3
187.15594	3157.4
187.15839	828.2
189.1188	1068.5
189.12126	4252.0
189.12373	10014.5
189.12621	16155.7
189.12866	17317.7
189.13113	11419.5
189.13361	5664.2
189.13606	1421.4
189.15863	1139.2
189.1611	2645.4
189.16357	3840.0
189.16603	3739.5
189.1685	2471.3
189.17097	1012.9
190.07976	1007.6
190.08224	2057.1
190.08473	2678.0
190.08722	2321.4
190.08969	1221.6
191.10278	1303.3
191.1053	2610.0
191.1078	3262.5
191.11031	2769.2
191.11281	1564.9
191.13786	1737.3
191.14038	3419.0
191.14288	4661.2
191.14539	4592.3
191.14789	3284.0
191.15041	1635.5
192.0937	717.1
192.09622	2218.3
192.09875	5618.0
192.10127	8584.6
192.10381	7860.5
192.10632	3799.8
192.10886	1687.7
193.09496	878.0
193.0975	2469.9
193.10005	4266.7
193.1026	5254.1
193.10513	5280.6
193.10768	2340.2
193.11531	1392.0
193.11786	6935.4
193.12041	12688.8
193.12296	17210.6
193.1255	13687.4
193.12804	8055.0
193.13058	3127.7
193.13313	962.8
195.10803	1005.6
195.11061	2402.0
195.1132	6746.0
195.11578	11650.0
195.11836	14495.1
195.12096	10976.9
195.12354	6243.4
195.12613	1575.9
195.13129	1364.5
195.13388	7075.7
195.13646	12716.5
195.13905	16772.9
195.14163	12668.2
195.14421	7201.5
195.1468	2911.2
195.14938	953.7
196.11728	1136.1
196.11987	2755.8
196.12248	4375.4
196.12509	4831.9
196.12769	3736.9
196.13029	1911.4
196.1329	496.3
197.12079	19.1
197.12341	2606.7
197.12604	13135.4
197.12866	29946.6
197.13129	47967.4
197.13391	50722.1
197.13654	33906.1
197.13916	17458.0
197.14178	5285.7
197.14441	1503.6
198.13559	1345.3
198.13823	2598.3
198.14088	3395.2
198.14352	3265.5
198.14618	2365.8
198.14882	1272.9
199.1382	778.4
199.14087	6105.5
199.14354	17257.9
199.14619	29027.3
199.14886	33528.9
199.15154	23646.9
199.15419	12846.0
199.15686	4603.8
199.15953	2013.7
199.16219	1393.3
200.06709	1323.0
200.06978	2437.5
200.07246	3057.5
200.07515	2838.6
200.07784	1996.3
200.08052	1020.0
201.12053	752.0
201.12323	2509.7
201.12593	4592.0
201.12863	8173.1
201.13135	5907.2
201.13405	2909.4
201.13675	1280.8
201.1555	1671.9
201.15822	6915.1
201.16092	13471.2
201.16362	19718.7
201.16634	17987.1
201.16904	11104.1
201.17174	4790.8
201.17445	1046.2
203.13445	853.0
203.13719	2213.2
203.13994	4907.8
203.14268	7952.1
203.14543	7844.8
203.14818	3729.2
203.15092	1737.6
203.17288	826.0
203.17563	1834.2
203.17838	2696.8
203.18112	2824.1
203.18387	2085.5
203.18661	971.5
205.09512	1169.4
205.0979	2042.6
205.10069	2588.7
205.10347	2540.5
205.10626	1917.8
205.10904	1034.0
206.07349	1019.9
206.07629	2320.9
206.0791	3703.9
206.08191	4016.8
206.08472	2921.0
206.08751	1250.7
207.11258	1217.5
207.1154	2510.0
207.11823	3524.8
207.12105	3568.0
207.12389	2588.3
207.12671	951.4
207.12953	1431.7
207.13235	4789.4
207.13519	9231.4
207.13802	13696.5
207.14084	12833.8
207.14368	7918.6
207.1465	3333.9
207.14932	430.8
209.12289	171.1
209.12576	3028.8
209.12863	8403.2
209.1315	14275.8
209.13437	15672.3
209.13724	10229.0
209.14011	4909.1
209.14297	924.3
209.1456	284.7
209.14847	2255.6
209.15134	2744.0
209.15421	2397.1
209.15707	1435.9
211.10979	1204.3
211.11269	1950.4
211.1156	2323.8
211.11852	1964.3
211.12141	1010.1
211.13541	508.0
211.13832	3289.7
211.14122	14911.8
211.14413	32503.5
211.14705	50822.1
211.14995	50313.0
211.15286	32518.7
211.15578	15679.9
211.15868	5293.5
211.16159	2615.9
211.16451	1973.8
211.16797	2032.2
211.17088	297.6
213.12242	1341.3
213.12537	2514.4
213.12831	3278.5
213.13127	3201.0
213.13422	2317.5
213.13716	1122.4
213.15401	1666.1
213.15695	10318.2
213.15991	21134.6
213.16286	31575.9
213.16582	28522.7
213.16876	17827.1
213.17172	7927.0
213.17467	2612.9
213.17761	1313.8
215.13339	1451.1
215.13638	7400.6
215.13939	14928.0
215.14238	22399.4
215.14537	20386.8
215.14836	12487.3
215.15135	5453.8
215.15434	1654.0
215.17001	741.7
215.173	2073.7
215.17601	3818.2
215.179	4827.5
215.18199	4361.2
215.18498	2760.2
215.18797	1113.9
217.15007	887.3
217.15311	2366.8
217.15613	4203.1
217.15916	5143.7
217.1622	4452.5
217.16524	2639.7
217.16827	918.0
218.07246	981.2
218.07552	2579.3
218.07857	5256.6
218.08162	7932.6
218.08467	5006.5
218.08772	3054.3
218.09079	1197.7
219.13297	1494.7
219.13603	2659.9
219.13911	2875.0
219.1422	2023.1
219.14526	853.2
219.16309	337.4
219.16617	2530.7
219.16924	7740.7
219.17232	13179.4
219.1754	15356.7
219.17847	10769.7
219.18155	5584.5
219.18463	1470.2
220.08971	802.5
220.0928	2005.8
220.0959	2982.7
220.099	2969.5
220.1021	1978.7
220.10518	771.1
221.12444	1375.5
221.12755	3366.5
221.13066	7011.8
221.13379	8315.6
221.1369	5739.3
221.14001	2386.1
221.14314	893.6
221.14626	986.0
221.14938	2016.5
221.1525	2702.7
221.15561	2354.7
221.15874	1310.7
222.10681	1523.0
222.10995	2743.1
222.1131	3340.9
222.11623	2894.1
222.11937	1759.3
222.12251	680.5
223.1367	626.9
223.13986	3381.8
223.14302	9172.0
223.14618	15621.2
223.14935	18422.2
223.15251	12976.4
223.15567	6910.6
223.15883	1922.5
223.16199	1034.7
225.1192	1632.3
225.12239	3504.0
225.1256	7295.1
225.1288	8477.8
225.132	5791.4
225.13521	2594.2
225.13841	841.9
225.15349	2464.2
225.15669	10988.4
225.1599	21181.9
225.1631	30409.4
225.16631	25925.7
225.16951	15683.3
225.17271	6490.7
225.17592	2316.2
225.17912	1631.1
226.16383	1223.9
226.16705	2000.8
226.17027	2332.2
226.17351	1990.6
226.17673	1182.5
227.13132	151.7
227.13457	2365.2
227.13782	6532.6
227.14107	11074.3
227.1443	12728.5
227.14755	8535.5
227.1508	4278.7
227.15405	825.4
227.17029	1419.6
227.17352	4369.5
227.17677	7849.4
227.18002	10380.1
227.18327	7830.5
227.18652	4368.7
227.18976	1459.0
228.09525	1255.9
228.09851	2414.4
228.10178	3196.4
228.10504	3113.2
228.10831	2254.7
228.11157	1166.3
229.14932	4079.1
229.15262	11195.6
229.1559	18931.7
229.15919	20669.0
229.16248	13848.3
229.16577	7149.8
229.16907	2453.0
229.17235	883.3
230.13101	1669.0
230.13432	3603.5
230.13763	5007.9
230.14095	4797.9
230.14426	3175.9
230.14757	1389.6
231.16742	891.1
231.17076	2208.1
231.17409	3346.7
231.17743	3383.2
231.18076	2305.9
231.1841	969.8
233.1263	1162.6
233.12967	2375.5
233.13304	3054.5
233.13641	2635.3
233.1398	381.0
233.14317	322.5
233.14655	3538.8
233.14992	8242.2
233.15331	13040.2
233.15668	12946.9
233.16005	8288.2
233.16342	3920.0
233.16681	964.8
235.13751	2.7
235.14093	3736.8
235.14436	8025.7
235.14778	11607.1
235.1512	9433.5
235.15462	5639.2
235.15804	2515.3
235.16145	3316.1
235.16487	7148.2
235.16829	10916.8
235.17171	11711.7
235.17514	7793.4
235.17856	3636.0
235.18198	1224.4
237.15326	1783.8
237.15672	7961.8
237.16019	15032.2
237.16365	20983.4
237.16711	17324.2
237.17058	10371.1
237.17404	4130.3
237.17751	1561.5
239.13361	633.1
239.1371	1883.3
239.14061	3288.1
239.14412	3838.7
239.14763	3136.6
239.15114	1857.8
239.16724	347.0
239.17075	5413.2
239.17426	11687.0
239.17775	17816.4
239.18126	16075.9
239.18477	9846.0
239.18828	4190.7
239.19179	1234.7
241.14795	1893.1
241.1515	7187.2
241.15504	12621.5
241.1586	16436.7
241.16216	12600.2
241.16571	7093.4
241.16925	2040.3
243.1282	801.0
243.13181	2143.9
243.13541	3611.7
243.13899	4110.0
243.14259	3255.6
243.14618	1741.1
243.16417	653.0
243.16776	1946.7
243.17136	3644.4
243.17496	4609.6
243.17854	4057.8
243.18214	2427.8
243.18575	888.2
245.1431	640.4
245.14673	4736.8
245.15038	9824.4
245.15401	14608.9
245.15765	12912.3
245.1613	7794.7
245.16493	3135.0
245.16858	1034.5
246.10684	1728.4
246.1105	2842.8
246.11417	3184.3
246.11783	2585.4
246.12149	1538.0
247.13892	696.6
247.14259	2052.1
247.14629	3343.2
247.14996	3352.5
247.15366	2163.2
247.15733	1560.2
247.1608	4067.8
247.16447	9561.7
247.16817	15397.7
247.17184	15462.0
247.17554	9601.4
247.17921	4046.0
247.18291	608.7
248.08482	985.0
248.08853	2221.4
248.09222	2922.7
248.09593	2552.5
248.09964	1466.6
249.15547	1649.1
249.15919	3269.8
249.16293	4220.8
249.16666	3629.0
249.17039	1959.1
249.17412	820.8
249.17786	1394.2
249.18158	3167.6
249.18532	4476.5
249.18904	4199.1
249.19278	2690.4
249.1965	1113.7
251.16661	820.5
251.17039	2265.3
251.17416	5817.3
251.17793	9213.4
251.18172	9159.1
251.18549	5678.0
251.18927	2265.0
251.19304	941.7
252.17754	2344.8
252.18134	7177.0
252.18513	12239.6
252.18892	14544.7
252.19272	10698.0
252.19652	6060.3
252.20032	2165.3
252.20412	698.8
253.14873	1240.2
253.15254	5225.6
253.15636	9089.4
253.16019	10127.7
253.164	7617.3
253.16782	3204.4
253.17165	2205.1
253.17546	183.9
253.18242	1289.6
253.18623	7625.8
253.19005	16792.6
253.19388	26389.4
253.19769	26100.8
253.20151	16820.5
253.20534	8087.1
253.20915	2389.3
253.21298	949.1
255.16212	94.5
255.16599	3052.8
255.16985	7964.5
255.17372	12987.1
255.17758	13537.1
255.18144	8936.4
255.18532	3782.5
255.18918	524.6
255.1958	633.4
255.19968	4655.3
255.20354	11721.4
255.2074	19428.4
255.21127	21649.7
255.21513	15178.7
255.21901	8335.2
255.22287	2788.4
255.22673	948.9
257.14487	986.7
257.14877	2442.0
257.15271	3881.9
257.15662	4399.5
257.16052	3791.2
257.16443	2576.6
257.16833	1408.4
257.18008	1408.0
257.18399	2596.4
257.1879	3426.0
257.1918	3201.1
257.19571	2025.7
257.19962	725.7
259.15881	1609.1
259.16278	5388.6
259.16675	9438.0
259.17068	12123.1
259.17465	9185.5
259.17862	5134.6
259.18256	1358.9
261.09241	828.7
261.09641	2130.9
261.1004	3234.3
261.1044	3283.3
261.1084	2225.2
261.1124	869.7
261.15643	1248.7
261.16043	2700.0
261.16443	3182.9
261.16843	2101.7
261.17242	762.7
261.17642	1025.3
261.18045	3076.0
261.18445	7156.9
261.18845	7253.7
261.19244	3453.6
261.19644	1337.5
264.07428	1518.2
264.07834	4762.1
264.0824	8844.8
264.08649	12594.4
264.09055	11015.0
264.0946	6441.1
264.09869	2419.4
264.1109	1735.6
264.11496	2921.7
264.11905	4182.1
264.12311	4611.0
264.12717	3692.1
264.13126	1950.3
264.13531	500.0
265.18057	839.3
265.18466	2248.0
265.18875	6016.0
265.19287	9863.0
265.19696	10904.4
265.20105	7500.1
265.20514	3954.6
265.20923	1144.5
266.09613	1521.8
266.10025	2518.2
266.10437	2807.8
266.10849	2183.9
266.11261	1130.9
270.18491	1507.3
270.18912	3558.6
270.19333	6725.4
270.19754	9326.7
270.20175	7821.5
270.20596	3276.6
270.21017	1333.2
271.15781	1477.5
271.16205	5247.6
271.16629	10301.7
271.1705	15478.5
271.17474	14721.1
271.17899	8925.1
271.18323	3932.2
271.18744	478.3
271.19431	688.1
271.19852	4847.2
271.20276	9534.6
271.207	12894.7
271.21124	10231.5
271.21548	5886.8
271.2197	2082.4
271.22394	691.0
273.17444	1304.6
273.17871	4576.3
273.18301	7913.5
273.18729	8937.6
273.19156	6038.8
273.19586	2299.5
273.20013	810.5
275.12875	1277.9
275.13306	2761.3
275.13739	4014.1
275.14172	4124.6
275.14606	3002.1
275.15039	1482.3
277.18732	978.8
277.19168	2272.7
277.19604	3394.0
277.20044	3533.1
277.2048	2602.5
277.2092	1307.1
279.16278	1237.1
279.16721	2707.7
279.17163	4085.9
279.17606	4384.0
279.18048	3342.0
279.18491	1711.7
281.18182	1431.0
281.18628	2807.3
281.19077	3622.1
281.19522	3317.5
281.19971	2147.7
281.20416	968.9
283.19571	1218.8
283.20023	2649.9
283.20474	3944.2
283.20926	4407.1
283.21381	3876.3
283.21832	961.4
283.22736	231.0
283.23187	3662.9
283.23639	8760.7
283.24091	14533.2
283.24542	15444.7
283.24994	10474.1
283.25449	5581.7
283.259	1361.7
285.17194	836.8
285.17651	2521.7
285.18109	4249.0
285.18564	4784.5
285.19022	3788.8
285.19479	2077.8
285.19934	738.7
292.2139	1160.4
292.21863	5236.1
292.22336	9650.2
292.22809	12852.3
292.23285	9998.1
292.23758	5773.5
292.24231	1729.0
293.17789	917.1
293.18265	2434.6
293.18741	4312.1
293.19217	7563.6
293.19693	5973.7
293.20169	3289.7
293.20645	1151.5
293.21121	1573.3
293.21597	5256.7
293.22073	10250.8
293.22549	15594.4
293.23026	15009.1
293.23502	9409.1
293.23978	4178.0
293.24454	838.5
297.17432	1691.3
297.17917	3572.4
297.18402	5043.2
297.1889	5054.6
297.19376	3622.8
297.19861	1788.2
299.19092	1614.6
299.19583	3058.4
299.20074	3902.5
299.20566	3521.1
299.21057	2196.6
299.21548	852.7
301.20337	1205.7
301.20831	2819.3
301.21326	4296.8
301.21823	4547.4
301.22318	3392.0
301.22815	1733.8
301.23807	1073.8
301.24301	2329.4
301.24799	3613.2
301.25293	4021.2
301.2579	3255.3
301.26285	1822.0
305.21375	1107.4
305.21878	2264.3
305.22385	3186.5
305.22891	3237.9
305.23395	2327.4
305.23901	1067.3
307.2225	429.5
307.2276	4311.8
307.23273	9524.5
307.23782	15068.4
307.24292	15403.0
307.24805	10567.2
307.25314	5804.5
307.25827	1250.7
311.18585	798.9
311.19107	2373.7
311.19626	6183.6
311.20148	8324.0
311.2067	6720.9
311.21188	3698.7
311.2171	1066.7
311.22229	1369.0
311.22751	5152.5
311.23273	9259.4
311.23792	12372.6
311.24313	9408.8
311.24832	5054.5
311.25354	1099.5
317.20493	428.9
317.2103	4084.2
317.21564	12798.1
317.22101	21914.2
317.22635	28007.7
317.23172	22014.3
317.23709	13169.5
317.24243	5230.9
317.2478	1749.3
325.20337	812.8
325.20892	2280.9
325.21451	3795.2
325.22006	4247.8
325.22562	2271.5
325.23117	690.7
325.23398	1698.5
325.23956	7233.0
325.24512	13544.5
325.25067	18854.5
325.25626	15533.2
325.26181	9097.3
325.26736	3261.9
325.27292	969.5
329.22711	860.5
329.23279	3420.3
329.23843	9319.5
329.24411	15454.4
329.24979	18249.6
329.25543	13108.5
329.26111	7107.4
329.26678	1913.8
329.27243	36.9
335.21008	472.2
335.21591	5030.1
335.22171	23860.3
335.22754	56116.4
335.23337	90867.6
335.23917	98519.8
335.245	67195.8
335.25082	35364.5
335.25665	11856.2
335.26245	5223.2
335.26828	4145.7
335.27411	2970.9
335.27994	2026.9
335.28577	413.8
336.23196	1341.1
336.23779	2258.2
336.24365	2571.9
336.24948	2031.4
336.25534	1015.6
341.22751	1061.3
341.23349	2439.7
341.23947	6034.7
341.24545	9900.0
341.2514	10119.7
341.25739	6527.4
341.26337	2102.0
341.26935	597.6
343.15439	981.5
343.16043	2234.8
343.16647	2899.5
343.17249	2355.9
343.17853	1092.8
343.24521	1542.6
343.25122	7120.4
343.25726	14229.7
343.26331	21010.3
343.26932	18546.5
343.27536	11085.7
343.28137	4186.4
343.28741	576.6
344.10278	1576.2
344.10886	2435.9
344.1149	2646.0
344.12094	2020.6
344.12701	974.7
353.0885	948.3
353.09479	2301.6
353.10107	3290.5
353.10736	3086.8
353.11365	1856.2
353.11993	601.6
353.19547	534.5
353.20178	2281.2
353.20807	3396.9
353.21436	2887.6
353.22064	2236.6
353.22565	20161.1
353.23193	89128.6
353.23822	188092.2
353.24451	292595.8
353.25082	290324.9
353.25711	188875.6
353.2634	93429.2
353.26971	32450.6
353.276	15445.5
353.28229	10950.9
353.2886	4948.6
353.29489	1984.8
354.23007	723.5
354.23639	1963.0
354.24271	4776.8
354.24905	7873.0
354.25537	8594.0
354.26169	4152.2
354.26801	2101.6
354.27432	654.9
359.24579	1179.5
359.25223	1974.3
359.2587	2305.8
359.26517	1915.7
359.27161	1065.5
367.97696	1294.8
367.98367	2006.5
367.99036	2283.6
367.99707	1958.8
368.00375	1185.9
371.22305	1560.0
371.22983	4668.9
371.23663	32054.2
371.24341	115681.5
371.25018	209517.5
371.25696	288519.0
371.26376	241313.5
371.27054	146839.0
371.27731	61048.5
371.28412	22396.1
371.29089	10213.3
371.29767	4688.9
372.1694	1224.5
372.17621	3038.1
372.18304	4191.2
372.18985	3719.7
372.19666	2125.8
372.20346	876.2
372.23752	687.2
372.24432	3184.6
372.25113	7246.2
372.25793	11918.9
372.26474	13765.0
372.27158	9795.2
372.27838	5290.9
372.28519	996.7
372.54416	948.2
372.55099	1918.4
372.5578	2452.7
372.56464	2220.3
372.57144	1412.9
389.15921	5949.7
389.16647	16928.6
389.17377	26692.2
389.18103	23591.6
389.18832	14894.8
389.19559	9984.2
389.20288	14183.9
389.21017	21866.6
389.21744	21975.7
389.22473	13014.9
389.23199	5388.0
389.23929	5030.0
389.24643	19757.6
389.25372	60024.5
389.26099	118288.1
389.26828	181694.3
389.27557	193542.0
389.28284	136002.1
389.29013	76347.1
389.29742	27003.1
389.30469	4875.2
390.13657	1425.1
390.14389	2887.9
390.15118	4128.0
390.15851	3987.8
390.1658	2467.1
390.17313	792.4
390.20236	712.2
390.20966	1827.7
390.21698	5617.7
390.22427	8398.4
390.2316	7594.3
390.23892	5277.9
390.24792	6358.0
390.25525	16245.3
390.26254	28697.8
390.26987	37423.2
390.27716	28668.3
390.28448	16233.1
390.29181	4421.7
390.2991	408.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000024Z
PEPMASS=389.268186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9839; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H); potential ISF/adduct/isotope; spectral match to CCMSLIB00005464800, "(R)-4-((5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000024Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000024Z
SCANS=665
ADDUCT=[M+H]+
EXACTMASS=388.2608858860221
FORMULA=N/A
SPLASH=splash10-0k92-2924000000-c5ac3dc999e2b39262f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.50743	1203.0
55.01591	1111.9
55.01855	2084.6
55.05511	8271.2
56.05038	1067.0
57.03432	1228.2
57.07033	21635.9
61.65409	1011.9
62.06069	1127.7
67.05508	13249.6
69.07018	11160.1
70.06535	15070.4
71.04991	5595.9
71.08577	33068.5
72.08161	5291.1
74.06061	1782.6
79.05434	12130.4
81.06998	40102.1
82.07378	1948.0
83.04989	5742.8
83.08564	10454.0
84.04515	1441.7
84.08118	2480.6
85.06485	12427.9
86.06068	1397.0
86.09641	24176.3
89.02412	5862.4
91.05416	11576.7
93.06979	24319.4
95.04981	5826.6
95.08546	50032.4
96.08945	2266.8
97.0648	11670.3
97.10223	5433.3
99.04424	12146.8
99.08144	6755.6
101.05978	11711.4
104.05368	1497.8
104.07167	8098.1
105.06984	27461.5
106.07417	1914.6
107.05	2576.2
107.0855	43904.5
108.01202	1916.9
108.0897	1705.2
109.06593	6287.4
109.10117	31064.7
110.07227	1650.9
110.1052	1648.0
111.07504	1609.3
111.08052	9848.0
113.09667	1597.9
115.07681	2527.6
116.07149	3193.4
117.07114	8663.1
119.07796	2257.2
119.08556	31890.6
120.08186	5551.3
120.08993	2562.8
121.06624	7258.7
121.10123	33354.9
122.10566	2792.8
123.08064	9993.3
123.11843	12794.9
124.0759	19770.7
125.06123	2621.7
125.08413	9122.7
125.09644	9774.2
126.0221	20519.8
127.07635	3218.8
129.07091	2018.9
131.05034	2532.7
131.08571	24379.5
132.09221	1222.5
132.10239	2613.3
133.06622	2318.7
133.10129	41629.6
134.10628	2059.0
135.08221	8675.1
135.11687	32111.0
136.07765	1955.9
137.05997	12968.7
137.09802	10449.2
137.13432	1801.9
139.07729	5623.8
139.1132	2880.7
141.09317	5619.7
143.08565	15570.6
145.09113	2561.1
145.10123	39346.0
146.1067	2801.7
147.08174	5157.9
147.11691	40438.5
149.01225	9151.8
149.02336	171626.3
149.09627	10744.4
149.1344	17481.7
151.07733	2657.3
151.11391	8887.1
153.09099	10830.2
153.12891	2013.7
155.07253	1926.8
155.08688	5628.3
157.08965	2577.7
157.10114	33389.6
158.1062	2450.2
159.08156	2097.0
159.11667	46373.0
160.07675	1970.3
160.12256	7263.7
161.09601	10218.7
161.13235	30105.7
162.06868	1631.5
162.13713	2945.7
163.07655	5146.4
163.10132	1951.1
163.1115	9778.6
163.15027	5978.1
165.0937	6060.1
165.12955	8645.3
166.08739	1887.9
167.03384	23194.4
167.07204	2473.1
167.10898	26175.0
168.11223	6205.7
169.08806	16736.0
169.10306	10011.4
171.0817	1238.0
171.11911	19010.1
172.12146	2767.0
173.09821	5619.0
173.11848	2779.8
173.13489	26589.4
174.13783	4969.9
175.11195	10574.8
175.14833	14045.3
177.12711	10100.6
177.16544	2507.7
178.13268	1521.9
179.07204	2119.6
179.09225	3291.2
179.10918	33595.2
180.11208	3019.5
181.0882	2679.5
181.10277	1500.0
181.10982	1500.2
181.12302	11167.5
183.11989	11071.0
184.1232	2086.6
185.0992	2763.1
185.11801	3040.1
185.13524	20357.4
186.13824	2369.0
187.11371	2549.6
187.14853	17671.5
188.15373	1864.0
189.12981	7547.6
189.16568	2765.6
191.10991	6988.2
191.14543	4809.7
192.10507	1706.9
193.08784	1459.1
193.10728	2744.7
193.12534	8002.9
195.12036	6150.9
195.14096	7376.7
197.13306	18561.6
198.13809	1863.7
199.11411	2736.9
199.14839	21550.3
200.15384	2704.4
201.12833	5407.6
201.16434	18985.2
203.1465	5760.7
203.181	2202.6
205.12338	2479.7
205.15999	1507.1
207.10295	2357.5
207.14116	2483.1
209.13579	10764.9
209.15431	2042.4
211.14847	23153.4
212.15436	2575.4
213.13139	2259.4
213.16359	17873.2
215.1096	2145.5
215.14613	8343.7
215.18272	6577.1
217.16129	2969.8
219.14139	6294.2
219.17802	5709.7
221.1357	3034.2
221.15648	5152.7
223.15129	8093.4
225.13043	2275.8
225.16446	12460.0
227.14664	7110.8
227.18257	10214.3
229.15817	11842.1
229.19652	2063.8
231.17619	2366.6
233.15735	5618.0
234.07858	1527.8
235.15121	4949.4
235.17195	4907.6
237.16739	6144.2
239.18271	8394.0
240.18654	2523.9
241.1611	2831.1
241.19865	6204.8
243.1409	2417.7
243.1768	6965.4
243.21313	2536.6
244.18001	1489.9
245.15707	8286.7
247.16888	13312.2
249.16643	2453.1
249.18951	2044.2
251.18185	3079.7
252.18976	5708.7
253.16167	2898.1
253.19444	18152.7
254.16463	1614.6
254.20255	2673.5
255.17799	2250.2
255.18303	2466.3
255.2099	20138.2
256.21588	4535.2
257.15695	3028.1
257.1929	1975.5
259.17389	6476.4
261.18903	6571.8
264.09064	1601.0
266.10495	2603.9
270.20087	1796.4
271.1752	4521.6
271.20911	12610.3
272.18106	1483.8
272.21069	2400.7
273.15958	1602.2
273.18738	5026.2
273.22556	2134.9
279.17685	1742.9
283.24158	14266.2
284.24933	2092.5
285.18811	1929.8
289.1828	1854.6
291.19946	2226.8
292.2305	6668.5
293.19492	2074.4
293.22574	12686.6
297.1893	1825.9
299.20401	5123.6
301.25098	9528.4
307.19516	6427.5
307.24542	6079.6
308.19339	2948.8
308.22604	12668.5
309.22684	2665.6
311.20377	6833.4
311.24051	9865.3
312.24344	2710.1
313.21616	3311.5
317.22702	11483.9
318.23206	2174.9
319.2471	1547.4
325.22037	2523.7
325.2583	8850.2
327.23453	1962.1
329.21283	2789.0
329.24658	20006.5
330.25601	6980.4
335.19287	5328.6
335.23602	32520.1
336.19904	2504.4
336.24585	11715.1
337.25681	5866.7
341.25278	6454.8
343.26254	9007.5
352.24252	1640.0
353.24731	118017.7
354.25089	40446.4
355.26279	51175.3
368.64493	5620.8
370.25204	2359.4
371.18887	2421.9
371.21399	5293.9
371.25763	92922.0
372.18805	5639.5
372.26163	32672.1
373.27515	18113.9
388.34216	25230.2
389.19809	6829.3
389.26825	31706.6
389.35345	8236.5
390.19641	2002.7
390.276	9955.9
391.17212	1947.2
391.21555	5935.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000250
PEPMASS=389.269479
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9852; sirius atomic difference: 1C, -1H, -2O, 1P); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465059, "(4R)-4-((3R,5R,6R,7S,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000250
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000250
SCANS=666
ADDUCT=[M+H]+
EXACTMASS=388.26217864
FORMULA=N/A
SPLASH=splash10-0udi-0974000000-c6810ac4302428300391
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05602	260.0
81.07111	384.0
91.0547	345.0
93.07074	378.0
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104.07183	121.0
105.07018	701.0
106.07499	91.0
107.05089	79.0
107.08631	466.0
108.08825	123.0
109.0681	76.0
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114.06437	111.0
116.07276	93.0
117.07132	426.0
119.08621	688.0
120.09048	114.0
121.06441	128.0
121.10194	666.0
122.10535	106.0
123.08087	442.0
123.1161	127.0
124.0846	88.0
128.06239	82.0
129.0724	224.0
131.08665	895.0
132.08763	251.0
133.10204	940.0
134.10324	82.0
135.11777	745.0
136.09186	84.0
137.0977	126.0
141.07434	78.0
141.09041	79.0
141.1297	122.0
143.08618	373.0
145.1024	917.0
146.10931	88.0
147.07901	126.0
147.11839	1085.0
148.12073	207.0
149.09735	184.0
149.13348	460.0
151.07559	190.0
151.11154	115.0
155.06985	94.0
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159.08289	187.0
159.11815	1831.0
160.11932	227.0
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165.09149	92.0
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168.10649	82.0
169.08633	558.0
170.09285	116.0
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174.13689	94.0
175.112	436.0
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188.15263	183.0
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196.12714	86.0
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198.13701	169.0
199.11119	80.0
199.14751	903.0
200.15234	213.0
201.12872	168.0
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202.16814	116.0
203.11365	82.0
203.14047	83.0
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205.1073	99.0
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214.12946	89.0
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215.14522	379.0
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217.11993	189.0
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248.14992	85.0
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250.17105	168.0
251.17809	336.0
252.19011	943.0
253.15932	328.0
253.19542	1389.0
254.20171	154.0
255.17476	249.0
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262.1705	78.0
265.16132	112.0
265.19244	131.0
266.15961	78.0
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268.1814	83.0
268.21472	76.0
269.19174	187.0
270.19943	684.0
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272.2103	230.0
273.07346	164.0
273.18451	98.0
275.17978	132.0
276.17542	86.0
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281.22955	161.0
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293.22571	780.0
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297.18842	222.0
299.20587	87.0
301.25311	303.0
302.25974	99.0
307.24359	386.0
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311.02481	213.0
311.20209	387.0
311.23633	598.0
312.20639	108.0
312.24194	210.0
317.22705	214.0
318.22894	149.0
325.25534	363.0
326.25345	125.0
327.26978	85.0
329.03445	112.0
329.25	300.0
335.23584	1348.0
336.242	466.0
337.24146	77.0
341.24829	76.0
343.26181	124.0
347.0415	76.0
351.22327	105.0
353.24734	3024.0
354.24875	501.0
355.25815	126.0
371.18167	115.0
371.25775	1112.0
372.25763	278.0
387.23758	128.0
388.18094	100.0
388.25284	164.0
389.19174	464.0
389.25677	683.0
390.2269	211.0
390.26602	815.0
391.20813	185.0
391.2644	332.0
392.27609	126.0
393.22263	115.0
409.21301	118.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000251
PEPMASS=389.267999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9837; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000251
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000251
SCANS=667
ADDUCT=[M+H]+
EXACTMASS=388.26069857
FORMULA=N/A
SPLASH=splash10-0umi-0449000000-4c43b08d3148d841593e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.04977	20.0
86.08283	19.0
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121.10294	40.0
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153.09119	36.0
155.08612	26.0
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161.09454	18.0
161.13066	88.0
162.09726	22.0
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167.03316	33.0
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170.09015	17.0
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387.18665	69.0
387.24594	78.0
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389.19073	38.0
389.21646	42.0
389.2709	278.0
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390.28333	270.0
390.33154	21.0
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550.29718	18.0
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594.35077	32.0
617.32556	20.0
646.36145	16.0
708.30988	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000252
PEPMASS=389.267918
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9836; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000252
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000252
SCANS=668
ADDUCT=[M+H]+
EXACTMASS=388.26061753
FORMULA=N/A
SPLASH=splash10-000i-0944000000-7ce7ca3ac0192d9ec5fb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.06959	82.0
97.06612	82.0
105.06958	145.0
107.08494	130.0
109.10312	183.0
119.08505	223.0
123.08114	143.0
124.07359	127.0
133.10529	155.0
135.11737	320.0
136.06096	796.0
137.06024	76.0
145.10226	226.0
147.11679	379.0
149.1017	84.0
151.07272	85.0
156.06699	167.0
157.1013	260.0
159.0811	88.0
159.11655	389.0
161.09888	96.0
161.13171	225.0
169.10077	151.0
171.11635	176.0
172.12097	123.0
173.13333	139.0
177.12607	154.0
184.12012	100.0
185.09752	94.0
185.1348	278.0
187.1487	293.0
189.12756	106.0
189.16174	103.0
195.14732	105.0
197.13301	153.0
199.14713	232.0
200.89058	76.0
201.16229	111.0
211.14848	254.0
213.16431	361.0
215.18245	77.0
225.16071	92.0
227.14253	154.0
229.15858	102.0
239.17973	84.0
241.15344	117.0
243.13751	133.0
245.1537	211.0
253.15837	112.0
253.19487	186.0
255.21191	250.0
261.16379	80.0
270.47852	91.0
271.16415	137.0
275.18054	117.0
283.24335	304.0
293.23633	121.0
298.09586	163.0
300.48355	126.0
307.24048	200.0
317.22601	78.0
321.25568	92.0
324.23831	78.0
325.25455	78.0
335.23706	360.0
341.25195	84.0
353.24722	874.0
354.25766	169.0
371.25958	797.0
372.26556	87.0
391.27496	87.0
440.315	269.0
441.32062	148.0
458.32474	170.0
521.99829	113.0
602.01544	103.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000253
PEPMASS=389.26798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9837; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000253
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000253
SCANS=669
ADDUCT=[M+H]+
EXACTMASS=388.26067971
FORMULA=N/A
SPLASH=splash10-0fia-0559000000-0c8d83f7139d38b5ac43
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05708	23.0
82.90848	33.0
86.09451	61.0
87.09878	50.0
91.05273	21.0
92.01221	26.0
92.05613	34.0
93.06567	31.0
95.04469	21.0
95.08281	24.0
99.08808	28.0
103.04931	12.0
105.0654	21.0
107.08303	32.0
109.08481	17.0
109.0987	63.0
111.08415	25.0
112.08335	17.0
115.03851	25.0
119.08151	52.0
120.08	75.0
121.07103	23.0
123.07918	31.0
130.0491	23.0
131.09059	18.0
132.10448	27.0
133.0988	22.0
135.07256	17.0
135.11311	99.0
138.93474	41.0
141.06276	25.0
142.07481	31.0
143.11519	23.0
145.09972	107.0
146.05832	20.0
147.04283	20.0
147.07301	26.0
147.11417	133.0
147.96521	17.0
148.11858	89.0
149.09129	16.0
153.1356	11.0
155.04996	28.0
155.12262	21.0
156.04849	32.0
156.07297	38.0
156.09286	36.0
157.10017	69.0
159.12015	19.0
160.07147	12.0
160.1214	23.0
161.07397	25.0
161.09628	51.0
161.12955	90.0
162.12971	22.0
163.10573	21.0
165.06265	25.0
165.08957	29.0
165.12917	20.0
166.09012	27.0
167.0896	27.0
169.10098	58.0
170.05467	20.0
171.11266	30.0
171.12888	41.0
172.12537	19.0
173.12535	62.0
175.11143	19.0
175.1454	63.0
177.16055	29.0
179.08147	33.0
179.10716	115.0
181.10387	55.0
182.06537	36.0
183.11972	29.0
184.12445	23.0
185.13167	21.0
186.13229	21.0
190.12189	25.0
191.07472	32.0
192.32109	24.0
193.10179	33.0
197.13297	63.0
199.10968	31.0
199.14848	45.0
201.08247	20.0
201.12202	23.0
201.16628	33.0
203.41858	22.0
206.10458	37.0
207.09216	25.0
207.12396	33.0
209.1198	22.0
210.14758	51.0
211.09245	21.0
211.13954	59.0
212.07593	20.0
212.14484	75.0
213.16832	39.0
215.10152	35.0
215.1312	16.0
215.17128	24.0
217.12694	15.0
217.16081	16.0
218.12148	34.0
219.15523	22.0
219.44302	15.0
222.11504	19.0
223.15549	44.0
224.03708	21.0
225.16808	18.0
227.11154	22.0
227.1382	105.0
227.18713	50.0
229.12877	45.0
230.15717	38.0
231.07567	26.0
231.17516	34.0
234.1373	22.0
237.16345	55.0
238.11082	15.0
239.17117	14.0
241.15698	17.0
241.19293	21.0
242.03943	24.0
243.13672	33.0
243.16577	19.0
244.12549	25.0
245.14462	45.0
245.17093	38.0
246.16536	14.0
247.16418	23.0
248.15231	16.0
248.1743	19.0
251.18192	61.0
252.18816	33.0
253.16335	32.0
253.19434	77.0
255.20744	75.0
256.18066	16.0
257.18753	18.0
257.22534	19.0
260.1293	28.0
261.15442	40.0
261.18661	25.0
262.18857	38.0
263.08969	24.0
263.17017	26.0
265.15567	62.0
267.20569	25.0
268.12131	32.0
269.14087	23.0
269.22427	36.0
270.20084	21.0
271.13065	18.0
271.1835	16.0
271.19772	20.0
274.13327	53.0
275.14145	31.0
277.09091	21.0
277.19724	16.0
277.23181	15.0
279.20978	20.0
283.17313	16.0
283.20602	20.0
283.23566	62.0
284.13318	26.0
284.17902	19.0
287.13797	34.0
291.21509	65.0
293.06424	23.0
293.22226	66.0
296.15118	15.0
297.17587	14.0
300.13846	19.0
301.14185	23.0
301.21326	21.0
301.24777	91.0
302.25626	27.0
303.22235	19.0
304.94424	22.0
306.20755	20.0
307.17102	23.0
307.18713	24.0
307.23978	44.0
309.14822	18.0
309.18103	39.0
309.2258	28.0
311.17719	22.0
311.20486	46.0
311.22897	36.0
312.17517	16.0
312.22211	21.0
313.23145	51.0
315.07391	22.0
317.12738	29.0
317.21457	16.0
322.14148	29.0
323.2023	18.0
325.25174	33.0
326.27155	34.0
327.17325	23.0
327.22775	19.0
329.24774	223.0
333.21988	18.0
335.18228	30.0
335.23788	99.0
336.10617	19.0
336.2399	63.0
338.10007	28.0
340.21539	38.0
341.22357	18.0
342.71497	18.0
343.27393	22.0
344.17032	42.0
347.29514	16.0
349.1333	26.0
349.76147	37.0
351.22858	86.0
352.14893	23.0
352.23529	30.0
352.90305	29.0
353.24649	378.0
353.75119	17.0
353.91254	12.0
354.25006	61.0
355.25934	126.0
356.22754	48.0
356.26935	35.0
357.06369	29.0
357.17422	16.0
363.23456	44.0
366.21027	21.0
367.22552	24.0
368.20981	32.0
369.15277	14.0
369.24768	54.0
370.12741	17.0
370.25601	68.0
370.29913	26.0
371.25665	319.0
371.68762	52.0
372.25882	90.0
373.13757	25.0
373.17316	17.0
373.23767	59.0
373.27335	114.0
374.13907	23.0
374.25638	16.0
374.27466	21.0
378.68057	30.0
379.12393	33.0
379.68411	42.0
383.19247	39.0
386.16678	31.0
386.24567	18.0
386.57458	15.0
387.10727	28.0
387.146	47.0
387.18143	20.0
387.23392	95.0
387.66745	14.0
387.70547	32.0
388.13107	30.0
388.18961	41.0
388.22214	36.0
388.25439	19.0
388.29605	38.0
388.4433	34.0
389.15543	49.0
389.18665	33.0
389.26697	303.0
390.12918	26.0
390.24063	33.0
390.28778	25.0
390.59119	16.0
390.74265	28.0
391.17627	16.0
391.22348	24.0
391.25513	14.0
391.71747	24.0
393.22195	44.0
393.25507	11.0
401.20126	32.0
407.16391	17.0
407.66556	18.0
427.69061	28.0
433.09335	16.0
437.17316	17.0
441.28308	21.0
449.22882	13.0
452.19809	36.0
476.30063	18.0
478.24036	14.0
500.28561	13.0
518.27191	23.0
524.20502	21.0
530.336	20.0
531.72083	25.0
551.25909	19.0
574.34259	14.0
581.36719	32.0
625.35541	20.0
635.32117	25.0
638.57172	14.0
640.2984	23.0
665.31183	26.0
1989.35706	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000254
PEPMASS=389.268319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.984; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H); spectral match to CCMSLIB00017428830, 3k, 7k [CCS=201.17091369628906] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000254
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000254
SCANS=670
ADDUCT=[M+H]+
EXACTMASS=388.261018597196
FORMULA=N/A
SPLASH=splash10-0pb9-1942000000-f043eaac054d8da53365
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.83061	926.3
64.23469	820.9
66.44186	913.3
67.05486	1323.9
76.43753	912.0
79.05492	2269.2
81.07053	4519.8
83.04995	1057.9
83.08615	1005.8
84.08192	1039.1
85.06524	1354.0
89.02393	1315.2
91.05483	2715.3
93.07014	4829.9
95.08617	5252.5
101.06	1096.6
105.07025	5803.5
107.08594	8550.7
109.06509	1242.3
109.10176	3006.9
117.07001	1551.7
119.08573	6314.0
121.06483	992.8
121.1012	3954.7
121.8101	1007.4
123.08027	1087.3
123.11705	1635.4
125.09637	1046.5
129.0699	1027.2
131.08577	3978.5
133.10129	5292.6
135.11674	2879.6
137.09499	1167.3
143.08574	4263.4
145.1011	9436.6
147.11674	5840.5
149.13187	1261.4
151.11111	1546.7
155.08507	1723.0
157.10085	6719.3
159.11697	7985.6
161.13292	2897.7
163.11252	923.1
169.08604	4502.3
169.10107	2463.0
171.11685	5696.8
171.91167	967.7
173.13222	4339.1
175.11249	1643.8
175.14787	1844.1
181.10144	1365.5
183.11696	5487.6
185.13275	5547.1
187.11191	1243.8
187.14786	3003.5
197.1328	4761.0
199.14813	5272.9
199.23927	1147.4
201.16403	2708.5
209.13301	3063.4
211.14845	3870.8
213.1637	6296.9
215.17874	1068.7
221.13232	1826.0
223.1479	1576.1
225.16461	2629.4
227.14249	4715.6
228.04787	11048.1
229.15797	1008.9
235.14818	1614.5
237.16504	1079.1
239.17886	1196.2
241.15944	1137.8
243.1366	1487.6
245.1543	2200.5
251.18031	1355.2
253.16211	1694.7
253.19516	6728.1
255.21072	6763.0
259.17068	1557.9
271.20413	1315.7
279.17456	952.5
283.2406	2526.3
293.2254	2171.7
307.24243	1286.6
309.21994	1668.7
313.21527	8757.1
317.22675	2013.4
325.25394	906.5
335.23706	3327.5
353.24655	9331.3
371.25696	8136.4
389.19629	2013.2
389.26138	3957.7
389.31979	1407.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000255
PEPMASS=389.268006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9837; sirius atomic difference: 1C, -2H, -2O, 1S; buddy atomic difference: 1C, -2H); spectral match to CCMSLIB00005465059, "(4R)-4-((3R,5R,6R,7S,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000255
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000255
SCANS=671
ADDUCT=[M+H]+
EXACTMASS=388.26070618
FORMULA=N/A
SPLASH=splash10-0uk9-0954000000-cc3454870ba134d30604
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.05613	76.0
95.08463	241.0
97.06397	89.0
105.06691	189.0
107.0858	150.0
109.0657	88.0
109.08258	77.0
111.07819	95.0
117.06577	97.0
119.08458	337.0
121.06326	92.0
121.10108	324.0
123.08035	139.0
129.0685	115.0
131.08589	238.0
133.1013	528.0
135.11324	220.0
136.11909	100.0
137.09453	89.0
142.07283	76.0
143.08322	95.0
145.10001	312.0
147.11546	726.0
149.09506	104.0
149.13223	117.0
151.07463	83.0
155.08652	230.0
157.10077	430.0
159.11545	612.0
160.11816	115.0
161.09573	97.0
161.13077	473.0
163.1122	158.0
163.15186	160.0
167.10562	151.0
169.08575	341.0
170.09113	142.0
171.11511	168.0
173.13242	344.0
175.10997	159.0
175.14922	166.0
177.08723	81.0
177.12567	81.0
179.10574	321.0
183.11652	340.0
185.13167	379.0
187.14563	266.0
195.11723	90.0
197.12985	369.0
198.14478	120.0
199.14255	213.0
201.16621	182.0
202.16431	82.0
205.11583	120.0
209.13075	96.0
211.14607	408.0
212.1523	84.0
213.11479	76.0
213.1302	90.0
213.16298	182.0
214.17096	118.0
215.14662	108.0
215.17722	79.0
223.14465	192.0
225.16043	159.0
227.14529	194.0
229.15739	262.0
231.17268	112.0
235.13963	80.0
237.16872	143.0
241.16177	106.0
241.1942	94.0
251.17877	186.0
252.18683	485.0
253.15742	86.0
253.19179	462.0
254.19989	156.0
255.17569	177.0
255.20811	276.0
256.2135	78.0
261.1619	95.0
269.19135	114.0
270.19574	617.0
271.16623	88.0
271.2041	235.0
279.17542	98.0
283.24048	328.0
284.24188	107.0
293.22543	276.0
301.25562	104.0
307.24255	250.0
311.1955	131.0
311.23627	369.0
312.24463	123.0
317.22162	153.0
318.23087	123.0
325.25156	293.0
329.24994	97.0
335.23599	707.0
336.24399	110.0
343.2612	100.0
353.24661	1619.0
354.24893	349.0
371.25751	702.0
372.26398	198.0
389.25262	130.0
390.26187	77.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000256
PEPMASS=389.270207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9859; sirius atomic difference: 1C, -2H); spectral match to CCMSLIB00005464804, "(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000256
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000256
SCANS=672
ADDUCT=[M+H]+
EXACTMASS=388.262906591889
FORMULA=N/A
SPLASH=splash10-0kmr-3957000000-0e3e47c128edb6ff5555
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01876	1814.9
55.05506	21045.6
56.05036	1292.2
57.03432	787.1
57.07067	1077.3
58.06581	833.4
59.04971	712.9
60.04491	1029.5
62.06098	806.6
67.05499	10281.5
69.03418	1621.1
69.07066	9283.4
70.06538	10853.5
71.01337	896.0
71.04977	5657.6
71.08648	1643.4
72.0815	5462.8
73.06546	822.2
74.0611	1040.0
75.81268	786.3
79.05476	9205.6
81.03419	1720.0
81.0705	26415.4
82.07362	1411.6
83.04974	3341.3
83.08607	29813.6
84.04512	1692.8
84.08138	11850.6
84.08958	3532.1
85.02885	1278.5
85.06541	7608.8
85.10175	967.6
86.09698	8187.6
87.04486	863.8
89.02381	1873.5
89.06013	1029.1
91.05472	7009.6
93.07037	18760.9
94.07359	697.6
95.04987	2902.2
95.06117	2918.2
95.08598	30022.0
96.04462	819.3
96.08097	797.1
96.08961	1854.1
97.06523	7155.4
97.10172	3069.2
99.04451	6300.4
99.0811	3682.4
101.0601	7457.2
102.0555	3203.7
105.07037	16894.2
107.04967	4366.0
107.08597	24783.6
107.09322	935.4
108.08113	6215.6
108.08918	2920.6
109.0652	4551.7
109.10155	18632.9
110.06025	1377.7
110.07144	1514.1
111.04417	1132.8
111.08095	4326.3
111.11787	1012.8
112.076	844.6
112.08707	858.2
113.04226	724.5
113.06024	3096.8
113.0965	1424.1
114.03771	1378.1
114.0668	3566.6
114.09184	949.1
115.03951	974.3
115.0759	1643.0
116.07115	3683.5
117.07027	5036.1
119.08578	17900.9
120.05595	945.8
120.08104	3445.3
120.08871	1772.4
121.02898	1179.2
121.06503	9762.9
121.10144	20099.0
122.0603	1485.6
122.09653	1495.4
122.10477	1372.2
123.04402	1273.4
123.0807	8633.5
123.11704	6870.4
124.07604	8055.8
124.08369	851.7
124.12041	867.2
124.7524	749.2
125.05979	1595.3
125.08435	1079.7
125.09644	7642.4
126.06594	945.5
126.09162	36932.9
126.10079	1764.8
126.659	695.5
127.03893	1155.5
127.07565	1505.4
127.09522	1825.3
128.071	718.4
129.05486	1010.0
129.07051	1295.6
130.05019	1776.3
130.06537	1279.2
130.08667	1289.2
131.08572	15104.9
132.08942	833.2
133.06514	1012.5
133.08655	1422.3
133.09073	811.4
133.10132	18206.4
134.09605	1031.3
135.08073	10802.4
135.09024	1226.7
135.11711	13793.9
136.11188	1422.4
136.12096	1197.3
137.04616	1398.9
137.06027	3043.9
137.09628	4800.3
137.13235	1259.8
138.09145	957.7
138.10153	745.4
139.07535	3347.7
139.11218	1444.3
140.08131	1185.7
141.0697	1435.9
141.09103	868.3
143.08571	10422.6
145.06526	1054.7
145.10135	28288.0
146.1051	3258.0
147.08026	1689.4
147.11696	25819.5
148.07509	1095.7
148.12082	1754.9
149.0237	1190.5
149.0603	737.1
149.09634	4479.5
149.10793	3894.4
149.13252	11564.6
150.09119	1374.2
150.11456	890.8
151.07579	1287.9
151.11198	4484.4
153.09088	3349.0
155.07047	1665.5
155.08574	3449.8
155.10696	835.1
156.07719	1012.8
157.10127	14986.6
158.10545	1757.3
159.0811	1888.6
159.11693	30590.0
159.12947	1560.4
160.04292	3845.1
160.07568	1004.0
160.12071	3958.0
161.09636	4962.6
161.13252	16521.0
162.13637	3073.6
163.07536	1665.6
163.11159	4722.2
163.1485	4959.7
164.07013	1270.2
165.0909	1754.2
165.12823	3116.3
166.08629	5701.6
167.07074	1041.2
167.08615	1061.0
167.10722	3606.3
167.14294	5284.5
168.10188	14830.9
169.08607	10129.5
169.10205	6828.5
171.11713	13318.0
172.12091	1611.1
173.09648	3267.9
173.11911	1362.0
173.13278	21430.1
174.13631	3525.2
175.07628	985.5
175.11212	5077.4
175.14816	7506.0
177.09114	1480.5
177.12785	3454.7
178.08511	1085.2
179.10635	1381.9
180.10223	6807.3
181.10245	3303.4
181.1227	1491.8
183.11725	11859.5
184.12033	1035.5
185.08128	953.8
185.09653	2882.9
185.11812	758.3
185.13301	11992.6
186.08737	3168.7
186.12396	3325.5
187.11201	5716.3
187.14809	8207.8
188.15231	1233.2
189.07095	896.8
189.12827	3870.7
189.16429	3769.2
191.10695	5400.0
191.14339	7628.5
192.10269	3716.4
193.12273	3632.9
194.11928	883.0
195.11749	3850.6
195.13757	1719.3
197.13264	12577.1
198.13634	1414.5
199.14832	17819.9
200.15274	3311.4
201.12782	10667.6
201.16405	9595.2
202.13116	1275.9
202.16762	1510.3
203.08244	1108.6
203.10695	936.8
203.14389	2987.9
203.17995	1394.6
205.12325	3615.9
205.15962	1145.7
207.11691	884.5
207.13789	1185.7
209.11594	1047.7
209.13303	5581.5
209.15451	7048.3
210.1367	1057.1
211.14839	12137.3
212.15239	3154.4
213.12918	1505.0
213.16376	16771.9
214.16788	4330.0
215.1422	5440.3
215.18022	4292.9
216.10522	1539.8
216.14636	949.3
217.12361	946.1
217.15813	3190.3
217.1962	811.4
218.08215	1523.9
219.13773	16024.9
219.18538	4173.9
220.09767	4029.8
220.14095	986.0
221.13042	5832.6
221.1535	1494.7
223.14854	4765.9
224.15244	1079.3
225.12758	3324.3
225.1635	10072.3
226.16805	1363.9
227.14351	9936.9
227.17924	10126.5
228.14702	1132.5
229.0993	1257.6
229.15906	4705.8
229.19562	780.7
230.1203	1636.5
231.13684	1069.9
231.17451	3695.7
233.15445	3252.2
235.14825	4842.4
235.16982	1036.2
237.14807	14807.7
238.15211	1771.2
239.14331	1779.1
239.18002	4428.6
240.05443	6466.7
240.14685	767.0
241.12354	878.6
241.15884	4803.2
241.19585	1835.5
242.16257	1031.4
243.13847	10492.0
243.17558	3404.4
244.14047	2776.3
244.59473	866.6
245.15324	12875.3
245.1915	1245.7
246.07864	2745.2
246.15634	1093.6
247.17036	4539.6
249.16406	1032.2
251.18254	2290.3
252.18578	1589.6
253.15933	4929.9
253.19498	27055.0
254.19901	7526.9
255.15865	24413.4
255.21082	48310.8
256.1626	3618.8
256.2139	8016.6
257.08136	4911.9
257.15427	3993.6
259.16827	5793.7
260.17477	1436.3
261.1492	1558.5
261.18631	1810.2
263.17462	4969.7
264.0871	4433.8
264.12219	1108.4
264.18384	10259.0
265.19095	4338.9
271.14331	1311.8
271.1691	7381.7
271.20578	4718.2
272.17258	906.9
273.18738	2363.9
273.22028	1712.7
274.18869	1168.1
275.17209	1097.0
277.18246	1344.3
277.21942	869.4
279.17612	1097.1
279.20917	1479.5
281.19012	918.6
283.17181	1271.1
283.21024	1498.5
283.24155	13836.9
284.24606	1656.2
286.14474	3381.6
286.18857	943.5
287.20013	932.9
288.2048	1128.1
289.15488	1281.7
293.14899	5593.5
293.18893	3853.2
293.22433	7363.5
294.23087	1228.8
296.20892	803.7
297.18576	3988.9
297.21829	1029.0
299.20065	2884.3
299.23648	948.6
301.15356	1087.2
301.21802	1258.0
301.25156	1338.1
307.20966	1216.8
307.24152	8338.8
309.22333	1469.3
309.25702	12584.8
311.20105	4060.6
311.23785	6997.9
312.20435	918.1
312.23917	1107.8
315.16708	1503.7
317.22861	6521.8
324.2381	5529.5
325.21643	2851.7
325.25342	10139.6
325.63678	938.8
326.25604	3231.7
327.12885	956.7
327.19601	1100.6
329.24738	5754.2
330.2486	1042.9
334.22461	4366.6
335.23718	24999.1
336.23978	6426.6
337.2532	6431.6
341.24734	1612.2
342.25162	5493.0
343.16553	1356.2
343.26392	1358.1
344.17209	1485.4
345.1803	3367.3
347.1283	4638.5
352.09021	3324.0
352.23584	8143.8
353.14868	962.5
353.21243	1593.4
353.24771	87750.4
354.25104	23487.9
355.26392	11855.8
366.14316	1169.4
366.70453	955.8
370.10275	1646.8
370.20187	1801.8
370.23978	11517.6
371.18347	6750.4
371.25854	113534.5
372.21957	2412.8
372.25824	28028.7
388.17181	1083.6
388.20996	4853.2
388.25586	25872.0
388.29053	17704.3
389.19403	51701.6
389.27136	44844.6
389.70209	5386.0
390.20053	42782.0
390.27026	27505.6
390.30774	9648.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000257
PEPMASS=389.269287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.985; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000257
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000257
SCANS=673
ADDUCT=[M+H]+
EXACTMASS=388.261987109375
FORMULA=N/A
SPLASH=splash10-0uk9-2923000000-d088990edce6982a7460
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.32285	936.3
50.70441	851.4
55.01825	898.2
55.0547	1890.0
57.07047	1264.4
58.01512	1027.8
58.06578	979.5
67.05463	4599.0
69.07031	4642.4
70.0656	2391.8
71.04947	4510.1
71.88734	974.7
72.04472	1215.5
72.08088	1771.6
74.06007	1069.4
79.05436	2715.8
81.07	12614.3
82.06487	1169.8
83.04913	1388.7
83.08551	5014.0
84.04472	1159.2
84.08077	5737.7
85.06486	4471.0
86.06019	15769.8
86.09648	4716.7
91.05424	5611.2
93.07004	12158.7
95.04897	7085.6
95.08556	18436.4
97.06479	5607.7
97.10117	1611.8
99.04404	6370.9
99.08067	1258.7
99.09077	989.0
101.05959	2196.0
104.07059	63466.9
105.06981	11798.4
107.04904	4665.8
107.08567	19246.5
109.0648	5528.9
109.10126	8357.9
110.10439	1417.2
111.08031	4538.7
113.09573	1765.5
116.07049	1477.4
119.08566	10018.8
120.08053	2529.8
121.06482	5545.3
121.10122	17538.6
123.08045	8048.7
123.11665	5010.4
125.0597	2422.6
125.09604	4640.6
126.02209	1313.8
128.25822	1046.6
129.07008	1757.2
130.06511	27307.6
131.06873	2012.0
131.08537	7312.7
132.0898	1179.3
132.09988	993.6
133.02803	1346.9
133.08585	1250.9
133.10127	13441.3
134.10414	1376.7
135.04358	1923.9
135.08041	4764.6
135.11687	12664.7
136.03934	7879.8
137.06003	1932.5
137.09593	2486.6
139.07545	1192.4
139.11157	1977.9
141.09125	1962.5
143.08585	5052.2
143.10689	1877.9
145.10103	13275.9
147.08035	1899.5
147.11679	13248.0
148.12024	1381.4
149.05986	18716.3
149.09625	6155.8
149.13274	5825.7
150.06506	1166.5
151.07513	2605.5
151.11165	2550.6
153.05476	4350.1
153.09082	8366.4
154.04974	1681.8
155.08595	1773.7
157.10149	9074.8
159.11693	14598.2
161.05994	16619.0
161.09578	2182.4
161.12065	1434.5
161.13216	8756.2
163.11194	1670.6
165.0907	1353.1
165.12669	1599.1
167.0704	1380.3
167.10677	19942.3
168.1105	1888.4
169.08569	8093.2
169.10014	2431.3
171.11655	6065.2
172.07198	2495.3
173.11787	1605.7
173.1317	7960.4
175.11182	6835.2
175.14859	4764.4
177.12726	2630.9
179.10701	10697.7
181.05038	2484.1
181.1225	1858.5
183.11679	4924.2
183.20473	1201.9
185.13252	5074.8
187.11223	1780.5
187.14835	6476.9
188.15224	1180.3
191.14272	1776.0
193.12206	2522.4
195.06488	8339.6
195.10144	2095.3
195.1181	1412.7
195.13602	1314.9
196.0602	1638.6
197.13248	6456.7
199.14795	4762.3
201.12779	2078.6
201.16359	6739.5
203.06979	11741.9
203.17981	1362.6
204.16	8294.0
209.13356	1898.2
211.13126	1120.3
211.14868	9741.1
212.15147	1762.5
213.16348	7077.8
215.14349	4414.8
215.17993	1419.3
219.13765	1594.6
219.17561	7740.3
223.14983	1699.8
225.16495	4104.1
227.14404	2548.9
229.15887	5085.2
232.09578	1560.7
233.09644	1607.5
237.16476	1975.3
239.17952	4358.6
242.09172	1695.3
243.1375	1735.6
243.17499	2095.2
245.1537	1751.4
247.16953	1968.8
252.18451	1435.5
253.19475	4631.8
255.21094	2783.2
259.16882	2673.3
261.18564	1871.7
271.1683	1625.8
271.20502	2656.8
273.18436	2341.3
283.23984	4092.7
285.11249	1912.1
289.17828	3951.5
291.19455	4867.4
293.22476	1281.4
301.2164	1445.7
301.25238	1983.3
307.18994	8922.0
307.24222	1896.7
308.19308	2203.0
311.09085	12752.4
311.19888	4433.8
311.23523	1476.9
317.21536	1791.7
325.10611	2096.9
325.25211	4081.5
327.12219	2038.7
328.09259	2211.3
329.24786	2535.8
335.18573	6319.9
335.23566	11526.6
336.23819	4314.5
353.24799	46955.3
354.25125	14574.6
358.88379	1310.4
371.11346	17195.6
371.25809	31882.4
372.11603	5384.2
372.26309	11406.9
389.19806	11560.0
389.23398	2005.3
389.27573	10624.2
390.18753	2267.3
390.23141	4242.3
390.27817	12412.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000258
PEPMASS=389.268268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.984; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000258
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000258
SCANS=674
ADDUCT=[M+H]+
EXACTMASS=388.26096761
FORMULA=N/A
SPLASH=splash10-0pb9-0954000000-fcedef6fcc7ee63bf544
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.07073	123.0
107.08605	101.0
119.08354	78.0
136.06197	425.0
137.06456	99.0
143.08389	102.0
148.12041	83.0
156.06644	198.0
157.10117	281.0
158.08328	88.0
159.11609	414.0
161.13487	173.0
163.11224	131.0
171.11337	117.0
183.11876	125.0
185.13362	117.0
187.10999	95.0
187.14832	88.0
193.11879	109.0
199.14682	125.0
201.15849	79.0
209.133	112.0
213.16521	166.0
227.14348	108.0
231.14272	85.0
243.14192	94.0
243.17564	108.0
245.15503	180.0
253.19833	409.0
255.21626	129.0
259.17596	81.0
269.19257	76.0
271.2049	86.0
283.24149	132.0
297.48734	76.0
307.24423	86.0
317.22147	112.0
325.25217	129.0
335.23914	89.0
353.24884	436.0
354.24893	107.0
371.26028	470.0
458.31998	238.0
602.02155	86.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000259
PEPMASS=389.268356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9841; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000259
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000259
SCANS=675
ADDUCT=[M+H]+
EXACTMASS=388.26105634
FORMULA=N/A
SPLASH=splash10-052b-1985000000-7b267fa91e601735cbf5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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393.20551	180.0
393.25342	200.0
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421.21509	192.0
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447.25766	144.0
450.20511	192.0
451.20102	176.0
454.25037	212.0
458.22864	256.0
473.06049	168.0
480.26004	132.0
506.14819	140.0
519.35846	212.0
612.11658	172.0
653.23407	136.0
1132.28247	264.0
1211.1925	316.0
1225.38062	156.0
1307.94897	160.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025A
PEPMASS=389.268615
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[2 Conflicting Annotations, See Library] Candidate bile acid C23_dihydroxy (delta mass 9.9843; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H); spectral match to CCMSLIB00005465139, "(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025A
SCANS=676
ADDUCT=[M+H]+
EXACTMASS=388.26131471
FORMULA=N/A
SPLASH=splash10-0zmj-0952000000-b87d588ca0029db89138
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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101.04545	121.0
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105.06957	947.0
107.08575	1083.0
108.09016	101.0
109.10056	812.0
110.1021	118.0
117.06859	174.0
119.08472	1230.0
120.08764	160.0
121.06591	93.0
121.10029	894.0
123.08067	465.0
123.11428	448.0
125.09184	152.0
129.0705	221.0
130.07324	143.0
131.08484	951.0
132.08835	129.0
133.10059	1909.0
134.10521	227.0
135.08099	123.0
135.11569	1565.0
136.12125	98.0
137.09567	255.0
138.09714	82.0
139.11177	89.0
142.07613	82.0
143.08598	801.0
144.08902	107.0
145.06355	88.0
145.10028	1897.0
146.1024	148.0
147.08116	215.0
147.11571	2564.0
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149.09628	628.0
149.13115	1112.0
150.13626	107.0
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151.10922	150.0
153.08765	304.0
155.08844	275.0
157.09967	962.0
158.1037	146.0
159.08316	130.0
159.11601	3126.0
160.12009	383.0
161.0954	202.0
161.13191	2395.0
162.0968	113.0
162.13205	182.0
163.11206	198.0
163.14783	572.0
165.08975	369.0
165.12663	258.0
167.06815	78.0
167.10419	438.0
168.10841	123.0
169.0889	514.0
170.10721	106.0
171.11787	815.0
172.11615	101.0
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173.13112	1528.0
174.13519	131.0
175.11118	492.0
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176.15239	164.0
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186.13901	227.0
187.14734	1314.0
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191.10751	565.0
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192.11078	79.0
192.14233	96.0
193.12099	333.0
195.11655	135.0
197.13126	817.0
198.13332	117.0
199.1133	142.0
199.1458	921.0
200.15297	374.0
201.16299	1875.0
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203.10733	105.0
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203.1804	227.0
205.12173	205.0
205.15811	152.0
207.13472	142.0
209.13376	211.0
210.13913	188.0
211.14742	1162.0
212.11937	78.0
212.15393	143.0
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214.16968	227.0
215.1086	91.0
215.14388	254.0
215.17862	498.0
216.18114	103.0
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218.16031	115.0
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223.14676	350.0
224.15138	98.0
225.16252	813.0
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227.1433	97.0
227.17841	328.0
228.18434	108.0
229.15996	133.0
229.19427	119.0
230.19792	95.0
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231.17357	160.0
233.15137	179.0
235.1548	128.0
237.16154	301.0
239.14482	138.0
239.17752	345.0
240.17908	110.0
241.15956	239.0
241.1942	275.0
242.16309	80.0
243.13934	447.0
243.17284	369.0
243.20782	448.0
244.21251	76.0
245.15463	249.0
247.15706	103.0
249.18513	157.0
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252.185	464.0
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254.16522	109.0
254.19838	294.0
255.17732	197.0
255.20947	1510.0
256.21115	364.0
257.15396	339.0
258.15634	145.0
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261.16135	118.0
265.16101	128.0
265.19199	117.0
267.17377	125.0
269.18835	103.0
270.19559	389.0
271.17328	251.0
271.2038	926.0
272.20547	110.0
273.22275	114.0
275.1687	113.0
277.19562	75.0
279.19186	86.0
281.22501	236.0
283.16275	119.0
283.19617	99.0
283.24017	1068.0
284.24069	172.0
285.1843	149.0
287.17731	76.0
287.20303	104.0
291.21143	117.0
293.19119	142.0
293.22729	1084.0
294.22662	252.0
295.21201	86.0
297.18448	255.0
299.19922	105.0
301.25479	236.0
305.224	128.0
307.24094	452.0
308.24277	98.0
309.25854	132.0
311.202	168.0
311.23404	527.0
312.23572	128.0
317.21896	188.0
318.23312	97.0
323.23938	280.0
325.25085	468.0
326.25778	249.0
335.23584	1000.0
336.23962	236.0
341.24786	533.0
342.25223	101.0
343.26074	481.0
344.26108	106.0
353.24731	4060.0
354.24936	763.0
355.25848	100.0
359.2594	126.0
371.20987	101.0
371.25809	2097.0
372.25827	438.0
389.2666	507.0
391.28909	104.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025B
PEPMASS=389.268687
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9844; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H); potential ISF/adduct/isotope; spectral match to CCMSLIB00017428830, 3k, 7k [CCS=201.17091369628906] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025B
SCANS=677
ADDUCT=[M+H]+
EXACTMASS=388.261386954892
FORMULA=N/A
SPLASH=splash10-0ul9-0935000000-a5415f3e89af48b94fd1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.00463	2119.3
79.05504	4304.9
81.07071	9322.7
83.08612	4683.7
93.07072	8407.6
95.08595	14411.4
99.04447	3132.8
105.07063	9592.6
107.04964	2555.9
107.08601	13222.0
109.0654	3941.3
109.10159	13180.3
119.08603	11751.1
121.06621	2297.3
121.10178	9535.9
123.08068	3375.6
123.11747	4816.7
129.06979	2693.3
131.08603	6773.0
133.10114	15512.2
135.08086	3221.2
135.11728	9018.3
137.09694	5173.2
143.08611	5599.5
144.0818	4320.7
145.10123	12966.1
147.11691	13554.1
149.13297	8497.6
151.11145	3478.5
153.09209	2743.0
155.08539	3537.9
157.10136	11668.4
159.11703	17120.0
161.09714	4950.1
161.13321	9557.0
162.06819	2307.1
163.11229	4222.9
163.14783	2716.5
167.10719	6478.6
169.08701	6308.4
169.10106	3050.9
171.11728	7729.8
172.0592	2556.3
173.13332	8795.7
175.11255	4155.2
175.14926	3682.8
179.10716	13047.5
180.10184	68340.9
180.11659	4854.1
181.10634	11749.9
181.12227	2793.8
182.10788	12222.0
183.11694	5489.5
185.13287	8298.8
187.14932	7361.2
191.10782	3000.2
195.13811	2352.1
197.1333	11131.9
199.14854	9948.0
201.16521	6176.4
209.13432	4424.6
211.14902	18514.2
213.16374	5590.8
223.14941	3224.7
225.16418	9392.6
227.14412	3631.7
227.17934	4020.2
229.1602	4202.3
235.14894	3384.9
237.16505	2535.4
239.17949	3180.1
241.16042	3481.2
243.13892	4451.9
243.17358	3130.9
245.15431	5104.3
247.16914	4754.7
249.5921	2606.9
252.18855	3279.1
253.15968	3370.9
253.19614	8459.0
255.21135	10366.3
257.15295	4755.0
259.1701	3836.2
264.12289	4696.7
271.1712	5363.6
271.20538	5665.0
273.22162	4335.7
283.24298	10544.0
293.22607	5428.5
293.54208	2676.8
301.2522	4551.4
307.24316	5501.6
309.22244	2825.1
311.23822	9081.0
317.22739	8293.6
325.25217	6626.1
327.2681	3711.6
329.24863	10045.0
335.23691	27263.0
341.2471	3440.4
353.24744	96039.9
371.2579	79403.5
389.2034	2838.9
389.26297	23881.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025C
PEPMASS=389.268489
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9842; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025C
SCANS=678
ADDUCT=[M+H]+
EXACTMASS=388.26118909
FORMULA=N/A
SPLASH=splash10-00di-0459000000-d7d9c065574dffcb1cc9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05069	18.0
83.08418	17.0
87.67094	30.0
93.07192	65.0
95.0762	20.0
97.02726	20.0
107.08419	75.0
109.10079	96.0
109.44767	20.0
110.06993	30.0
119.0836	20.0
121.10181	20.0
123.11316	19.0
126.0946	20.0
127.11263	27.0
128.0612	19.0
130.07401	22.0
130.09468	21.0
131.08884	32.0
132.07263	25.0
133.10085	66.0
134.06538	46.0
137.09792	18.0
140.20604	18.0
141.07262	54.0
141.09193	38.0
143.0833	93.0
145.09999	97.0
146.10762	21.0
147.07945	18.0
147.1144	56.0
149.13266	27.0
150.09659	38.0
153.12436	22.0
154.09808	37.0
155.78603	31.0
156.08771	26.0
157.10149	200.0
159.11626	187.0
160.11064	23.0
161.1313	108.0
163.07521	15.0
163.11421	123.0
165.06786	32.0
165.12085	27.0
165.4465	25.0
166.05891	32.0
167.10585	56.0
168.05089	36.0
169.08138	54.0
169.10364	115.0
170.11191	48.0
171.07617	22.0
171.11653	138.0
171.43367	11.0
172.12	43.0
173.04037	18.0
173.13164	108.0
174.13377	24.0
175.1118	62.0
175.14745	16.0
176.14258	22.0
177.12878	30.0
179.0856	22.0
181.56802	19.0
182.09242	29.0
183.1235	20.0
183.13464	25.0
185.1342	59.0
187.11009	58.0
187.14745	71.0
189.1255	50.0
191.11061	26.0
191.13177	15.0
192.09558	25.0
193.095	29.0
193.12097	39.0
195.11288	64.0
196.1205	11.0
196.14203	15.0
197.12965	123.0
198.06551	22.0
198.13823	55.0
199.10818	28.0
199.14876	131.0
200.15125	33.0
201.12936	80.0
201.16304	20.0
203.06447	20.0
203.14328	22.0
205.11522	22.0
206.07326	21.0
206.119	24.0
207.11568	92.0
209.12875	44.0
210.13744	91.0
211.14218	44.0
212.15115	71.0
213.12561	113.0
213.16357	36.0
215.14667	42.0
215.17702	22.0
215.89626	17.0
217.15808	46.0
218.15868	14.0
219.09735	17.0
219.29715	17.0
221.12729	19.0
223.06149	23.0
223.14836	44.0
224.50473	34.0
225.15892	59.0
227.06032	16.0
227.13977	124.0
227.17574	29.0
229.12471	19.0
229.1602	78.0
230.16637	20.0
231.13744	92.0
231.17154	17.0
233.14999	35.0
235.20547	32.0
236.15298	21.0
238.17274	27.0
239.14236	53.0
239.17221	39.0
241.15752	31.0
243.13654	44.0
243.17152	32.0
244.04764	27.0
244.08434	25.0
245.13069	18.0
245.15762	75.0
245.19028	34.0
247.15981	26.0
249.13354	16.0
249.17041	26.0
251.14828	68.0
251.17867	65.0
252.18468	100.0
253.15105	43.0
253.19058	99.0
254.2003	26.0
255.14742	42.0
255.20818	242.0
256.21158	42.0
257.15451	145.0
259.16782	233.0
260.17368	45.0
261.10126	21.0
261.18549	30.0
262.18445	31.0
265.15906	41.0
267.17523	44.0
268.17743	16.0
269.15909	25.0
269.18454	47.0
270.18619	43.0
271.17447	124.0
273.22635	70.0
274.17218	16.0
275.38559	39.0
277.18774	66.0
279.17117	58.0
279.20367	69.0
281.08041	27.0
281.2196	23.0
283.08813	20.0
283.16736	90.0
283.24182	49.0
284.19873	22.0
284.24023	56.0
285.06009	17.0
287.18634	12.0
287.21866	36.0
291.19925	22.0
292.19479	28.0
293.19403	23.0
293.22852	47.0
294.22458	13.0
295.21143	21.0
298.33044	21.0
299.19794	15.0
301.10242	16.0
302.17828	22.0
303.19489	45.0
303.71451	18.0
305.18002	28.0
305.21042	24.0
307.2457	34.0
308.24841	21.0
309.18903	27.0
309.22144	21.0
309.61404	34.0
310.23315	19.0
310.25974	18.0
311.21368	28.0
311.23831	83.0
311.61185	24.0
312.23911	23.0
313.23676	26.0
315.16339	18.0
316.88995	27.0
317.22849	23.0
317.31509	16.0
317.69528	34.0
321.11783	25.0
321.22122	283.0
321.28363	19.0
322.24057	23.0
323.2608	22.0
325.15991	19.0
325.24896	36.0
328.53085	32.0
328.67578	22.0
329.07452	17.0
329.20419	18.0
329.24561	33.0
331.12631	26.0
333.19492	43.0
335.2338	95.0
336.24127	50.0
337.24207	12.0
338.6268	45.0
339.09293	14.0
339.23059	326.0
340.1326	26.0
340.21811	12.0
341.10645	25.0
342.13956	19.0
343.21069	16.0
343.26617	93.0
344.26144	13.0
345.18042	26.0
346.18362	21.0
346.28946	21.0
348.05539	22.0
351.2211	21.0
352.16431	18.0
352.23172	23.0
352.26126	28.0
353.03036	14.0
353.17575	19.0
353.24631	736.0
353.39886	15.0
354.24802	240.0
355.24628	13.0
355.2634	19.0
356.2417	20.0
356.98547	28.0
357.16962	16.0
357.24286	125.0
358.72647	31.0
364.27121	22.0
368.98026	13.0
369.24014	78.0
370.21664	18.0
370.24768	21.0
371.15851	35.0
371.19611	52.0
371.2558	1510.0
371.48892	22.0
372.26096	316.0
372.70441	18.0
373.21585	19.0
373.26617	128.0
375.19241	38.0
375.25323	31.0
379.70395	30.0
383.19638	24.0
387.15009	20.0
387.23145	24.0
387.30984	19.0
387.34277	18.0
388.12457	18.0
388.17737	14.0
388.2381	53.0
388.56915	11.0
389.034	17.0
389.16791	54.0
389.21271	48.0
389.27063	648.0
390.12122	20.0
390.17993	42.0
390.21808	63.0
390.26797	106.0
390.35953	22.0
390.65753	33.0
390.694	25.0
391.21652	22.0
391.28555	63.0
391.33942	21.0
392.19684	32.0
392.28528	17.0
395.14212	29.0
395.49335	12.0
400.13672	16.0
421.22437	19.0
564.37683	17.0
609.34528	16.0
652.36609	17.0
1367.89636	29.0
1780.71765	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025D
PEPMASS=389.268444
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9841; sirius atomic difference: -4C, -2H, 2N, 2O; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025D
SCANS=679
ADDUCT=[M+H]+
EXACTMASS=388.26114433
FORMULA=N/A
SPLASH=splash10-0udj-1923000000-0b4fce089b00794a4e00
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05478	90.0
81.07081	93.0
86.0615	219.0
93.07143	97.0
95.08658	156.0
104.07155	914.0
105.0727	125.0
107.08571	151.0
109.10192	197.0
119.08798	210.0
120.08294	77.0
125.08394	116.0
126.09095	89.0
129.07077	112.0
133.1033	158.0
135.11493	81.0
145.10132	196.0
147.1169	296.0
149.13242	97.0
150.06602	79.0
157.10254	125.0
159.1174	390.0
161.13373	159.0
168.09769	77.0
169.08429	127.0
169.10164	142.0
171.11728	187.0
173.13518	147.0
175.1499	207.0
179.10616	173.0
180.10278	183.0
183.11208	76.0
185.13313	112.0
187.14932	205.0
197.12952	313.0
199.14656	118.0
201.16229	198.0
204.15602	189.0
211.14383	135.0
213.12589	81.0
213.16586	149.0
221.13046	98.0
225.16255	80.0
229.15648	93.0
253.19572	157.0
271.20901	88.0
276.18106	200.0
283.23898	132.0
293.22781	111.0
297.48706	130.0
301.15332	77.0
307.23657	79.0
311.23566	136.0
325.25409	120.0
353.24463	287.0
354.24713	157.0
371.25696	333.0
372.26132	116.0
387.13599	94.0
389.12885	84.0
389.25043	92.0
390.28226	128.0
391.20389	102.0
391.25665	87.0
582.01361	107.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025E
PEPMASS=389.268571
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9843; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H); spectral match to CCMSLIB00005465059, "(4R)-4-((3R,5R,6R,7S,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025E
SCANS=680
ADDUCT=[M+H]+
EXACTMASS=388.26127084
FORMULA=N/A
SPLASH=splash10-0zg0-0964000000-2f3149695f3f1f30e10e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05141	81.0
81.0704	160.0
91.05307	148.0
93.06892	278.0
95.08636	235.0
99.0424	88.0
101.05915	124.0
105.07059	204.0
107.0838	235.0
109.06668	87.0
109.10186	192.0
111.07959	136.0
117.0684	154.0
119.08334	357.0
121.09953	264.0
123.0813	215.0
126.02117	131.0
131.0856	138.0
133.09952	479.0
134.10506	100.0
135.11589	246.0
137.09326	86.0
141.07043	97.0
142.07811	99.0
143.08566	355.0
145.10054	706.0
147.07843	154.0
147.1172	437.0
148.11938	87.0
149.09694	247.0
149.12991	111.0
151.11366	86.0
155.0867	202.0
157.10049	507.0
158.10326	79.0
159.11641	940.0
161.09772	134.0
161.13374	410.0
162.13309	88.0
163.11165	111.0
167.10599	121.0
169.10249	181.0
170.10597	159.0
171.11505	198.0
172.12186	114.0
173.13167	293.0
175.11377	173.0
175.14713	199.0
177.12773	195.0
179.10764	119.0
183.11534	469.0
184.11632	88.0
185.0872	79.0
185.13155	531.0
187.14975	287.0
193.12195	97.0
195.11716	273.0
195.13605	231.0
196.12701	123.0
197.13159	388.0
198.13564	90.0
199.14697	429.0
200.15274	93.0
201.12935	93.0
201.16322	240.0
203.14343	99.0
207.13704	211.0
209.13007	294.0
210.13745	99.0
211.14728	855.0
212.15477	103.0
213.16486	154.0
214.13153	81.0
215.14223	135.0
215.18069	88.0
221.12865	90.0
221.15472	79.0
223.1456	191.0
225.16383	330.0
227.14287	499.0
227.17906	168.0
228.15071	85.0
229.15794	313.0
230.15929	127.0
233.15137	130.0
235.14948	184.0
237.16148	156.0
239.13998	79.0
239.17384	127.0
241.15903	231.0
243.13687	159.0
245.15451	169.0
247.14903	170.0
247.17081	273.0
249.1705	127.0
250.16885	105.0
251.17758	136.0
252.18918	216.0
253.16089	180.0
253.19818	233.0
255.20413	85.0
257.15753	104.0
259.16946	165.0
261.15665	159.0
261.18362	244.0
265.15631	117.0
265.19537	94.0
267.18076	144.0
269.18616	102.0
271.20337	125.0
273.18164	92.0
275.17233	109.0
277.1922	139.0
279.17908	99.0
283.21167	87.0
283.24213	129.0
289.19965	86.0
293.19052	97.0
293.22644	217.0
295.20224	119.0
307.23865	100.0
311.19974	87.0
311.23776	93.0
317.22571	325.0
323.2341	92.0
325.21732	104.0
325.24622	92.0
335.23737	979.0
336.24136	239.0
343.26279	160.0
352.22626	94.0
353.24884	2093.0
354.24869	354.0
355.26224	176.0
369.23758	182.0
371.25818	1036.0
372.26733	133.0
373.26523	90.0
389.27267	106.0
390.27542	157.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025F
PEPMASS=389.268553
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9843; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H); spectral match to CCMSLIB00005465105, "(4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025F
SCANS=681
ADDUCT=[M+H]+
EXACTMASS=388.26125286
FORMULA=N/A
SPLASH=splash10-0udi-0974000000-0dd26bfd0383587c77ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07296	93.0
91.05502	78.0
93.07163	198.0
95.08544	241.0
105.06805	173.0
107.08629	252.0
109.10209	82.0
111.08481	77.0
119.08662	220.0
121.06562	98.0
121.10103	128.0
123.08228	181.0
126.02213	416.0
131.08591	207.0
133.06439	95.0
133.10152	504.0
135.08397	97.0
135.11647	278.0
142.07872	76.0
143.08482	176.0
145.10185	641.0
147.11748	151.0
149.09726	76.0
149.13347	120.0
151.11113	97.0
157.10318	216.0
159.11626	484.0
160.1216	117.0
161.0965	81.0
161.13474	329.0
162.13956	76.0
169.10167	244.0
171.11676	248.0
173.13304	160.0
175.11081	131.0
175.15392	173.0
183.11604	176.0
185.13356	220.0
187.14978	89.0
188.10468	130.0
189.1649	193.0
195.11835	210.0
197.13144	383.0
199.14742	231.0
201.16325	139.0
202.12128	115.0
203.14081	85.0
209.13145	231.0
211.15117	483.0
213.12859	163.0
213.16203	259.0
215.14442	107.0
217.15967	98.0
221.13232	102.0
223.15079	114.0
225.0399	79.0
225.16496	406.0
227.14456	392.0
228.14761	121.0
229.15903	198.0
235.16568	90.0
239.18356	90.0
241.1633	161.0
242.15909	76.0
243.13545	143.0
245.1521	234.0
247.17165	142.0
252.18697	159.0
253.19351	546.0
255.21094	347.0
257.15256	179.0
261.18143	136.0
265.20065	95.0
268.08755	91.0
271.15915	80.0
273.18808	101.0
283.23868	150.0
292.18234	88.0
293.22385	140.0
297.18442	134.0
297.48914	105.0
307.23679	104.0
311.24094	132.0
317.22223	184.0
325.25531	83.0
327.22815	96.0
335.23569	514.0
336.24432	118.0
343.26639	77.0
353.24902	1321.0
354.24915	224.0
371.25708	772.0
372.26318	144.0
373.26956	101.0
389.27115	177.0
391.20853	102.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025G
PEPMASS=389.26853
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9842; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025G
SCANS=682
ADDUCT=[M+H]+
EXACTMASS=388.26122975
FORMULA=N/A
SPLASH=splash10-0a4i-0975000000-f9790f1936249e06e201
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07101	84.0
91.05391	231.0
93.07109	155.0
95.08608	362.0
105.06961	387.0
107.08619	634.0
109.10112	463.0
119.08617	612.0
121.0647	82.0
121.10183	607.0
123.08324	114.0
129.06931	149.0
131.08598	193.0
132.08539	79.0
133.10106	823.0
135.07831	99.0
135.11768	393.0
143.08536	186.0
145.10147	828.0
147.11702	1622.0
148.11893	95.0
149.13287	584.0
151.10995	99.0
155.084	152.0
157.10095	383.0
159.11691	1156.0
161.13303	1299.0
162.13556	307.0
163.14809	241.0
167.10767	103.0
169.08873	124.0
170.10736	146.0
171.11798	508.0
172.12044	148.0
173.09918	78.0
173.13293	322.0
175.11272	241.0
175.14771	478.0
177.16211	173.0
181.10114	154.0
183.11629	153.0
185.1319	271.0
186.13445	150.0
187.15018	298.0
189.08908	85.0
189.16393	103.0
193.12534	157.0
196.12297	103.0
199.14709	620.0
200.15175	110.0
201.13126	145.0
201.16389	591.0
202.16133	110.0
203.14206	113.0
203.1788	209.0
205.11067	79.0
207.13768	83.0
209.13213	235.0
210.14462	89.0
211.14894	461.0
213.16341	677.0
214.16718	309.0
215.14496	155.0
215.17848	1197.0
216.1817	101.0
223.14954	236.0
225.12589	77.0
225.16325	199.0
227.14297	246.0
227.17979	605.0
228.18399	88.0
229.15895	199.0
229.192	139.0
231.14014	88.0
231.17213	205.0
233.15526	167.0
235.14915	105.0
237.16766	121.0
239.17668	83.0
241.19153	164.0
243.14165	89.0
243.17184	214.0
245.15434	319.0
247.16943	177.0
253.16016	178.0
253.19347	474.0
254.19954	91.0
255.17494	336.0
255.21024	2085.0
256.21466	351.0
259.1723	222.0
261.18762	116.0
263.18161	100.0
267.21045	112.0
269.19037	150.0
271.20453	310.0
279.21332	96.0
283.24213	121.0
291.20206	105.0
293.19382	102.0
293.22961	207.0
307.2399	83.0
309.25626	1296.0
310.2626	170.0
311.20575	109.0
311.23859	157.0
317.22867	103.0
319.24191	515.0
325.25403	121.0
327.26743	1640.0
335.23633	168.0
337.25235	1089.0
338.25174	197.0
343.2287	88.0
353.24905	369.0
354.24716	225.0
355.2641	1974.0
356.26593	439.0
371.25266	146.0
372.2627	99.0
372.29248	91.0
373.27075	528.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025H
PEPMASS=389.270947
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9866; sirius atomic difference: 1C, -2H); potential ISF/adduct/isotope; spectral match to CCMSLIB00017428830, 3k, 7k [CCS=201.17091369628906] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025H
SCANS=683
ADDUCT=[M+H]+
EXACTMASS=388.263647465855
FORMULA=N/A
SPLASH=splash10-0kmr-1869000000-0af7b1b3118a471b9c3b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05495	30748.7
81.07054	68807.3
83.05037	9493.4
83.0863	21410.9
84.08131	15739.7
84.37945	2842.8
85.06551	24575.6
85.92245	3378.1
86.09776	12924.3
89.0246	8868.7
90.51915	4119.6
91.05464	31751.7
93.07049	75673.9
95.04972	15197.3
95.08614	96030.6
97.0657	17776.0
97.10239	9946.6
99.04454	26157.0
99.08096	16208.6
101.06018	25057.7
105.07038	71096.5
107.05017	10502.5
107.08604	116859.2
109.06506	17847.3
109.10166	67431.1
111.08106	27208.5
111.11769	3908.9
112.07678	3940.7
113.06084	6981.4
113.09769	3966.9
116.07143	7262.1
117.07033	23197.2
119.08587	65310.2
121.06517	18725.5
121.10154	71686.0
123.04418	3497.6
123.08078	32980.0
123.11731	24304.9
125.05994	4381.6
125.09641	19851.9
127.07597	7536.8
129.05551	3876.5
129.07086	12069.6
130.08681	4556.0
131.08574	50311.8
133.06555	7674.0
133.10147	69427.5
135.08055	25942.2
135.11705	64503.0
135.12624	4312.9
137.06108	9620.7
137.09634	23519.1
137.13307	4205.6
139.07635	13519.2
139.11287	13483.2
141.07089	4974.4
141.09213	5109.0
142.07776	4577.3
143.07178	3569.1
143.07358	4504.2
143.08566	41103.6
145.10144	98305.3
147.08133	11010.7
147.11699	103059.3
149.09615	17006.5
149.1328	24856.3
151.076	6382.7
151.11209	17616.6
153.05518	3474.3
153.09203	13806.1
155.0717	18338.4
155.08441	19969.4
155.1077	5609.5
157.10144	68506.0
159.08197	5349.0
159.11699	139866.9
161.01871	5202.4
161.09625	15345.0
161.13261	63257.6
161.14447	4381.7
163.07648	8337.1
163.11171	20393.1
163.14896	6991.3
165.09198	7617.8
165.12856	7964.0
167.0717	3355.1
167.08614	4353.3
167.10779	11956.7
169.08684	35081.1
169.10207	28140.1
171.11696	58327.5
171.12997	4315.1
173.09698	8335.7
173.11815	6360.2
173.13242	68760.1
175.11157	21796.1
175.14827	25094.9
177.09232	9292.7
177.12767	26756.4
179.10753	7770.6
181.08827	4009.6
181.10228	10319.3
181.12337	13494.5
183.10187	6303.0
183.11691	40035.5
185.0968	3886.9
185.13293	62022.2
185.14836	6208.8
187.11276	15666.6
187.14819	39294.3
188.07054	4349.1
189.11296	6214.6
189.12694	14823.1
189.16516	12549.2
191.10678	15126.7
191.14384	8974.6
193.10599	3079.9
193.12244	15526.4
195.1021	4589.5
195.11823	11318.1
195.13911	25752.5
196.09802	11870.6
197.13266	60646.7
199.14848	85685.2
201.12854	10603.7
201.16389	33699.5
203.1068	5679.0
203.14429	12985.6
203.18088	5151.8
205.1055	3713.8
205.12334	12234.5
205.16019	4027.1
207.11784	9629.5
207.13786	8030.1
209.11664	4034.8
209.13333	37790.3
211.11607	3779.3
211.14862	78303.7
213.12889	9838.6
213.16402	92064.5
215.1427	21529.7
215.18051	14680.0
217.12401	5009.1
217.15961	13059.2
218.19156	7306.1
219.13995	9218.3
221.13303	8833.9
221.15492	10149.8
223.14995	33483.6
225.12897	7775.1
225.16446	39197.5
227.1434	79201.0
227.1785	26320.7
229.1235	6511.4
229.15935	34630.1
230.11882	7369.5
231.14008	7078.9
231.17448	23362.2
233.15314	14885.3
235.14908	24254.0
235.17122	9568.4
237.14699	8680.7
237.16493	13734.1
239.14418	10359.4
239.18047	21555.5
241.15891	35927.9
241.19678	8096.5
243.13849	34182.3
243.17552	11916.1
245.15346	54289.4
245.19188	6334.7
247.1481	6101.5
247.16931	16575.3
249.16396	9580.8
249.18663	8522.9
251.18063	12996.4
252.18733	18306.7
253.15862	22473.7
253.19536	120669.4
254.20201	6797.8
255.17509	7436.5
255.21086	192782.6
257.15387	23474.3
257.1911	8732.3
258.19113	3714.7
259.16965	41793.1
260.2374	17379.3
261.14423	5195.6
261.16531	7954.4
261.18713	30166.3
263.16281	25490.1
265.19626	11232.4
267.17435	5733.3
269.19058	5519.4
270.19858	10131.6
271.17145	29904.8
271.20294	22233.7
273.18652	10445.9
273.22214	9545.4
275.16287	5477.0
275.17993	6701.8
275.20547	3920.2
277.17856	18790.7
279.17542	9511.6
279.21039	7876.2
281.1973	4003.6
281.22778	8205.3
283.17194	5847.3
283.20709	8718.2
283.24222	63327.6
283.27206	5526.7
285.18597	8589.7
287.20065	6538.7
289.1813	11435.3
289.21591	6268.2
291.21002	7025.2
293.19125	10930.8
293.2269	36878.9
295.20621	5605.4
297.18604	14316.0
297.22043	5408.3
299.20172	8364.1
301.15533	4718.5
301.21634	5425.7
301.25433	6162.5
302.20535	4524.6
307.20895	3197.0
307.24225	43100.7
309.22354	8104.3
309.25842	4896.0
311.20172	14305.0
311.23779	35433.8
311.26447	3653.3
315.19666	9181.0
317.22766	64362.6
325.21713	4576.7
325.25208	41087.7
327.19479	5713.1
327.27103	5230.8
329.2485	23328.7
335.23734	210756.3
336.22461	4035.9
341.2493	6675.4
343.17737	6777.6
343.26358	13565.2
345.2103	3965.8
345.29022	4197.5
353.24786	697406.8
371.18863	108959.8
371.25839	779292.1
389.19315	178138.8
389.27206	201158.8
389.38034	37638.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025I
PEPMASS=389.268772
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9845; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025I
SCANS=684
ADDUCT=[M+H]+
EXACTMASS=388.2614722
FORMULA=N/A
SPLASH=splash10-05dr-0429000000-84a3516df536065db060
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06989	35.0
83.08781	44.0
93.07387	31.0
107.08426	71.0
111.07806	22.0
112.51035	29.0
119.08902	52.0
121.10018	33.0
133.09808	26.0
135.07985	17.0
135.11951	27.0
137.0938	22.0
147.10796	50.0
149.0945	23.0
151.07288	30.0
151.12418	36.0
153.093	28.0
155.08612	26.0
157.09668	24.0
159.11682	138.0
163.14455	23.0
170.10928	34.0
171.11426	38.0
173.09694	26.0
173.13208	39.0
175.14725	36.0
177.11359	33.0
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187.14703	29.0
190.15907	26.0
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201.16151	20.0
203.14285	23.0
207.13864	24.0
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211.15517	41.0
215.1828	59.0
217.16026	16.0
227.17783	17.0
231.17479	88.0
237.16583	26.0
241.18973	23.0
243.1662	26.0
247.54071	35.0
259.1593	27.0
265.19595	18.0
269.16476	25.0
276.18701	30.0
276.51508	25.0
283.24026	32.0
285.17017	26.0
287.93069	26.0
305.22751	22.0
307.23779	25.0
311.21237	54.0
313.18295	22.0
313.2121	58.0
314.22391	20.0
315.22888	33.0
323.20377	20.0
323.23737	60.0
325.00778	22.0
325.25055	212.0
325.87067	20.0
326.25284	150.0
327.186	22.0
335.24847	56.0
337.25571	87.0
341.24789	47.0
343.22049	18.0
353.24899	95.0
355.26541	110.0
355.30341	29.0
356.26047	26.0
360.19095	21.0
369.23514	71.0
370.24884	24.0
371.25574	198.0
371.34769	18.0
373.27478	57.0
385.79953	21.0
387.19617	27.0
387.24878	100.0
387.50174	23.0
387.83926	23.0
387.93298	19.0
388.19937	28.0
388.25781	45.0
389.26886	173.0
389.75162	24.0
390.27225	67.0
391.26636	21.0
392.24164	16.0
409.15317	17.0
434.27209	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025J
PEPMASS=389.268783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9845; sirius atomic difference: -4C, -2H, 2N, 2O; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025J
SCANS=685
ADDUCT=[M+H]+
EXACTMASS=388.26148304
FORMULA=N/A
SPLASH=splash10-0fkl-0459000000-a73535501c17b43fe306
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.07829	30.0
88.049	26.0
92.05511	35.0
93.07092	56.0
95.08648	47.0
101.06168	28.0
105.07034	27.0
106.04678	30.0
107.08418	47.0
112.06982	39.0
119.08009	84.0
120.08511	38.0
121.0975	18.0
123.07992	17.0
123.11768	22.0
126.01586	38.0
129.10861	35.0
130.0459	27.0
131.0849	36.0
133.10094	28.0
135.0791	20.0
135.11691	28.0
136.07658	40.0
136.11166	47.0
137.0558	21.0
137.09314	20.0
144.07956	21.0
145.10083	84.0
147.11684	42.0
151.09393	18.0
152.14084	17.0
155.0937	19.0
159.08289	22.0
160.1158	24.0
161.05984	25.0
161.13954	25.0
165.07837	25.0
166.07974	18.0
167.07965	41.0
167.10645	33.0
168.07733	44.0
170.03262	17.0
173.09569	90.0
173.12256	22.0
174.06911	24.0
174.10361	39.0
177.08224	26.0
177.12572	29.0
178.13101	16.0
179.08591	38.0
181.05058	19.0
181.10243	22.0
181.12596	40.0
183.1161	45.0
185.13237	23.0
187.15016	17.0
193.07495	23.0
193.12572	38.0
194.06976	23.0
195.13704	21.0
197.13062	22.0
198.12524	31.0
199.15205	23.0
201.12767	31.0
203.13731	29.0
204.0601	40.0
204.10808	35.0
207.145	46.0
209.13322	25.0
211.1442	35.0
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307.18185	21.0
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308.1517	21.0
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311.10107	18.0
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337.22272	71.0
339.11288	21.0
341.12326	47.0
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342.15253	29.0
343.16745	24.0
344.81207	17.0
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352.88223	17.0
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353.37253	17.0
354.13953	29.0
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355.19507	60.0
355.26486	48.0
356.2637	34.0
361.25708	29.0
363.19101	17.0
369.16586	23.0
369.2442	99.0
370.23734	17.0
371.10785	22.0
371.18655	22.0
371.25943	252.0
372.2106	40.0
372.2626	85.0
372.66183	21.0
373.22101	20.0
373.26541	62.0
374.21381	27.0
377.66306	31.0
381.69565	19.0
387.18973	70.0
387.26013	81.0
388.17178	53.0
388.28622	131.0
389.16977	87.0
389.26434	199.0
389.31107	24.0
390.11224	56.0
390.18915	116.0
390.26483	102.0
391.11362	26.0
391.16275	27.0
391.19952	52.0
391.27362	43.0
392.18341	43.0
392.22122	28.0
392.2746	29.0
409.15573	17.0
412.1286	21.0
468.2619	28.0
485.31055	20.0
530.216	27.0
562.39807	35.0
589.52209	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025K
PEPMASS=389.2688
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9845; sirius atomic difference: 1C, -1H, -2O, 1P; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025K
SCANS=686
ADDUCT=[M+H]+
EXACTMASS=388.2615
FORMULA=N/A
SPLASH=splash10-0ir9-1946000000-7f1f7242bf988033f9be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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78.04677	3545.9
79.05489	25850.4
81.03444	5290.6
81.07054	63769.1
83.04986	5919.9
83.08617	12900.0
84.08126	16985.3
84.78194	3776.0
85.0654	12938.2
86.09712	43651.4
87.67494	3317.1
89.02385	10918.7
91.05465	30245.4
93.07042	64198.6
95.04976	16641.2
95.08039	5199.3
95.08613	67424.0
97.06532	14583.7
97.10163	6540.1
99.04451	13288.7
99.08096	12383.7
101.0601	13247.8
101.54379	3902.4
103.05473	10406.3
104.07118	10710.5
105.07022	54129.6
107.04964	51542.1
107.08602	69779.0
109.06512	19239.6
109.10174	58649.9
110.06052	3810.8
111.04467	5135.4
111.08092	13410.6
111.11707	3658.7
112.07665	3719.5
112.78955	3108.1
113.06062	4442.2
113.09669	5413.7
116.0709	8390.8
117.07033	11648.3
119.0496	11400.6
119.08595	65302.8
120.08132	8772.4
121.06518	72555.8
121.10158	59486.4
123.04459	3521.7
123.08069	22197.2
123.11708	26409.4
125.06001	13307.9
125.09656	9271.3
127.07521	8866.4
129.06998	6832.6
130.0652	4823.0
130.08681	5814.8
131.04945	6682.5
131.0858	43776.5
132.10184	3888.5
133.02876	37867.3
133.06534	5642.2
133.10143	83013.9
134.03625	5761.3
135.04436	30282.6
135.08076	16608.4
135.11694	45381.8
137.05978	34909.4
137.0963	23915.5
137.13306	8173.8
139.07565	5414.9
139.11205	18322.0
141.07094	4058.3
141.09125	5678.1
143.08571	22553.7
145.06558	4535.4
145.10129	61573.0
147.08086	10433.1
147.11703	65066.0
148.05177	6474.4
149.05989	360078.9
149.09636	20786.8
149.13269	28036.4
150.06787	46498.3
151.07564	13751.9
151.11176	10631.0
153.05484	41825.6
153.09113	33090.5
153.1272	5280.0
155.08575	9201.4
155.10649	5765.3
157.10118	38404.2
157.12195	3838.8
159.08049	7875.5
159.11703	74854.7
160.07579	4610.2
161.05988	312327.7
161.09555	20982.0
161.13281	45534.2
163.03912	9508.2
163.07556	9057.1
163.11165	16460.7
163.14827	15641.2
164.04689	4445.9
165.0551	9409.9
165.09108	11285.8
165.12749	9422.1
166.0864	13939.8
167.03436	10581.5
167.07059	16368.7
167.09268	6402.5
167.10669	52871.5
169.08617	24441.8
169.10144	14297.9
171.11708	32159.6
173.09561	6532.4
173.13268	51271.5
175.07532	30687.7
175.11093	16358.4
175.14841	28375.6
176.0706	4524.3
177.01834	26677.3
177.05437	23864.3
177.09085	5641.5
177.12776	14328.4
177.16422	6986.1
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179.09319	5492.8
179.10681	130995.2
179.12238	7674.4
179.14246	6127.3
181.04959	81572.5
181.08507	5156.0
181.101	5950.3
181.1221	15865.3
183.11658	20775.7
184.07527	5666.2
185.02769	21237.2
185.07986	5831.3
185.09538	4557.3
185.13283	34882.6
187.11238	6634.1
187.14838	46381.6
188.07076	9390.2
189.05473	8565.8
189.09091	5553.1
189.1281	10786.9
189.16405	12605.6
191.03638	4032.6
191.10677	8126.8
191.14336	13248.3
193.04965	5787.7
193.09792	12622.2
193.12251	10383.6
193.15881	4454.1
194.10033	7765.7
195.06537	170942.6
195.11769	7328.7
195.13725	6848.6
197.07161	8736.0
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201.12762	6131.0
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203.1438	8312.2
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205.05043	9983.7
205.0856	6319.7
205.12277	9571.6
205.15974	9808.3
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207.11543	7655.4
207.13899	9324.0
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209.04477	11356.2
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209.13309	11588.9
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213.12865	5088.7
213.16397	27929.8
215.14355	8613.5
215.17964	17900.3
217.08571	4948.7
217.12216	4321.0
217.15906	6616.8
219.13777	10700.3
219.17516	8094.2
221.06061	7111.8
221.0806	14735.5
221.13387	4825.8
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223.06026	26018.8
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223.14873	12743.5
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225.16408	32544.1
227.14305	12494.1
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229.1221	3921.6
229.15944	7954.0
230.09975	4400.1
230.11842	7899.6
230.13916	21765.1
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240.06308	7519.1
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242.09258	5692.5
243.13785	12867.2
243.17429	16818.8
243.21049	8808.0
244.13423	8630.3
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247.06015	9657.5
247.17143	10236.3
251.18007	8146.3
252.18779	8233.1
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253.15837	11411.0
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255.17459	7331.4
255.21078	52495.4
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258.043	11886.1
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261.18777	6561.5
263.17606	32060.2
264.18228	192370.1
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267.10226	7371.5
268.07263	6197.1
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273.18716	5109.7
273.22113	11421.2
279.06473	8639.2
281.19223	4479.0
281.22693	6372.4
283.09647	30565.1
283.24213	64721.5
285.1124	29961.4
287.20126	4764.8
289.1796	19792.6
289.21521	8864.3
291.21112	4860.7
293.19083	9316.4
293.22546	43057.7
296.06708	5932.5
297.07544	5451.5
297.18616	4548.3
299.16592	7453.0
299.2005	11211.6
301.25275	47926.9
307.24213	24609.0
309.22061	4744.6
310.08377	29881.0
311.09158	354995.9
311.20026	9486.0
311.23727	46846.7
311.55112	4018.5
311.60895	4440.6
313.07083	15645.6
317.17535	11397.6
317.21585	18633.5
323.23532	5720.2
324.06293	4043.6
325.10687	27823.1
325.25339	33345.6
326.10532	81084.5
327.1236	5006.4
327.23105	4112.2
328.09378	49836.1
329.24762	119770.5
335.0925	22805.0
335.18588	6200.0
335.23785	84695.0
338.07849	9805.0
339.08667	13818.2
341.2471	14840.8
343.11859	6935.3
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343.26285	22955.1
344.18384	21507.2
353.10376	16054.2
353.24774	276337.9
355.08267	5130.7
356.08987	27981.8
359.25836	9368.5
371.11276	589181.0
371.18759	17604.0
371.21432	11151.8
371.25833	154470.9
372.1792	6063.8
389.19568	171400.1
389.25934	344789.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025L
PEPMASS=389.268829
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9845; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H); spectral match to CCMSLIB00017428830, 3k, 7k [CCS=201.17091369628906] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025L
SCANS=687
ADDUCT=[M+H]+
EXACTMASS=388.261529345703
FORMULA=N/A
SPLASH=splash10-0f7a-4849000000-e8abc78c108a73d253d3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05513	256.7
43.08515	15.0
55.05465	747.2
57.03366	93.1
65.02023	257.2
69.07197	192.3
73.59914	15.3
81.03046	53.2
81.06915	495.9
81.10557	7.0
83.04755	178.9
83.08501	148.9
83.18544	24.1
83.78469	22.8
89.05928	73.3
91.05209	122.6
91.0716	15.0
91.12637	26.5
93.06968	514.7
95.08454	52.9
97.06492	8200.0
97.17402	36.0
97.28718	11.0
97.30901	28.6
97.32839	31.1
97.77018	26.8
98.04013	27.1
98.06932	284.0
98.10529	8.2
98.18847	21.3
101.05699	68.6
101.13805	25.5
105.0695	391.9
107.04945	34.7
107.08572	193.2
107.2904	9.0
109.06308	468.0
109.1004	509.0
109.13895	28.1
109.34911	28.6
109.35706	55.7
110.06861	13.2
110.1951	27.0
110.50983	53.7
111.08035	129.0
113.05791	152.5
119.08213	513.8
119.13994	7.9
121.06371	282.5
121.0997	406.3
121.14108	6.5
121.42024	37.6
122.99238	105.8
123.07744	105.1
123.1168	233.3
125.05915	466.5
125.09592	399.2
126.06094	61.4
126.39269	32.2
127.07472	221.4
131.08455	322.1
131.11656	27.1
132.08925	50.0
133.10014	405.5
135.08119	134.9
135.11508	369.5
135.34248	14.5
135.60147	17.4
135.71577	55.3
137.09396	172.5
143.08476	184.1
145.09912	392.4
147.08664	179.4
147.11685	853.5
149.09668	296.2
149.13193	352.8
150.10065	56.9
151.11005	92.5
155.0825	83.2
157.10161	573.6
159.11617	1414.3
159.16125	21.0
161.09308	23.1
161.13107	287.5
162.0974	151.0
162.14528	24.0
163.11104	542.9
163.14789	160.0
163.19199	5.1
163.34309	23.0
165.09012	79.0
165.1264	206.0
167.3317	88.7
168.04675	30.4
169.10065	88.8
171.11066	135.3
172.11623	144.4
173.09512	117.4
173.13153	826.9
175.11346	871.3
175.15031	145.5
177.12628	3040.3
177.57841	40.0
177.60645	60.7
177.72211	31.0
178.12708	208.6
179.10667	254.2
179.14136	161.4
179.19476	6.0
180.36028	21.1
181.12007	384.2
183.11584	188.6
184.13242	52.2
185.1362	164.7
186.1317	53.1
187.1145	139.5
187.14615	290.1
189.0937	92.3
189.12587	724.8
189.16119	60.2
189.33597	6.5
191.138	113.7
193.1237	347.1
194.19745	52.3
195.11691	78.8
195.13625	564.1
195.17749	22.0
195.29443	76.8
197.0826	57.6
198.13278	37.2
199.10304	53.0
199.15105	180.6
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201.87134	167.1
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203.14021	344.7
203.1758	78.8
204.14993	37.0
205.15747	102.6
207.11491	38.8
207.13753	195.3
207.51556	63.7
209.13136	208.4
210.40276	19.1
211.11127	78.7
211.14755	736.1
213.12903	140.0
213.15793	140.2
213.19936	57.0
215.14162	471.3
215.17706	346.2
215.23399	10.2
216.14659	31.1
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217.15707	329.7
217.201	7.0
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221.12619	119.1
221.16011	6.1
223.14	119.4
225.16241	79.2
226.04584	34.2
227.13971	194.1
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230.1615	113.4
230.19751	59.1
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232.17503	46.1
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235.16536	361.2
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240.17549	75.4
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242.16641	123.4
243.16962	66.4
244.17451	13.1
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245.19144	95.2
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247.64267	9.0
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253.15668	66.0
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255.80261	22.4
256.18115	96.4
257.19037	370.0
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261.18179	218.0
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265.19263	63.4
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270.1933	47.2
271.1756	123.5
271.20602	326.5
272.13696	224.7
272.21518	6.0
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275.1622	59.8
275.20276	423.9
276.18359	125.1
276.73785	25.1
277.19037	115.3
279.16705	70.2
279.19904	68.8
280.17303	77.0
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283.24042	220.4
283.81787	60.2
289.22192	159.3
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293.11349	28.2
293.22729	246.5
295.20691	39.0
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299.651	38.9
301.21655	76.2
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307.23886	176.8
309.21506	82.0
311.21548	71.3
313.21375	293.4
313.28043	14.6
313.37933	33.0
313.56912	30.6
314.2197	24.4
314.79132	26.5
314.9079	37.2
317.22668	787.5
318.28015	41.8
323.59424	26.2
325.21579	57.3
325.25055	371.4
325.29752	32.1
327.22366	128.6
329.25113	44.8
335.13513	104.7
335.23685	3499.5
335.52542	35.1
335.71255	15.4
335.76596	40.3
335.82745	25.7
335.89508	25.0
336.24051	480.3
336.50687	11.1
336.56973	16.7
336.72363	14.6
338.22031	155.8
342.82651	31.6
343.25745	26.5
345.27341	65.4
349.12244	14.3
353.24753	5605.1
353.44058	18.0
353.64902	27.0
353.70291	23.3
353.86789	20.5
354.0369	17.8
354.17398	36.0
354.25079	373.0
354.31903	16.8
354.41968	68.8
354.45712	56.0
354.63904	31.6
355.01871	30.0
355.07114	32.0
356.85574	20.1
364.51791	26.6
371.25781	3613.7
371.52084	12.1
371.65445	50.9
371.80807	22.4
372.25626	131.9
372.2995	32.1
377.09262	10.5
389.07529	158.7
389.15353	7.0
389.26782	5796.9
389.53262	28.6
389.59958	9.1
389.77121	18.5
389.81613	171.4
389.87421	39.0
389.92175	41.4
390.20404	70.9
390.26761	549.7
390.33963	26.0
390.81555	35.8
390.85672	12.0
390.91885	26.0
391.32968	20.1
392.39139	39.8
410.71863	56.3
529.86646	53.1
733.19843	22.8
773.06763	20.0
817.38318	11.2
1141.86914	36.2
1198.93591	41.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025M
PEPMASS=389.270325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.986; sirius atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025M
SCANS=688
ADDUCT=[M+H]+
EXACTMASS=388.26302470703104
FORMULA=N/A
SPLASH=splash10-0a59-2912000000-bcf918ea174bd41d6e74
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05475	5263.4
57.03385	1516.2
60.55045	1928.8
65.05633	1371.9
67.0547	10763.2
69.07024	5322.4
69.43137	1458.7
71.01331	3709.5
71.04929	2030.1
79.05452	10914.4
81.07003	24949.7
83.04955	1786.3
83.08564	5471.6
85.06459	1679.1
89.02328	4532.8
91.05444	10214.6
93.07004	24262.5
95.04919	4134.9
95.08556	19477.4
97.06501	2199.6
97.10141	2145.5
99.04417	1846.4
101.21443	1608.1
101.2204	1809.9
105.06995	30165.7
107.08563	34341.8
108.08887	5878.0
109.06464	3643.2
109.10144	12999.5
111.08074	2796.5
112.37135	1795.5
117.07011	6265.4
119.08574	26218.4
121.06475	3625.8
121.10126	18325.8
123.08055	5066.2
123.11697	6374.8
129.07007	4189.3
131.08565	15956.1
133.1013	27143.6
135.08018	1985.2
135.11682	12166.0
139.07645	2190.1
143.08554	7884.3
145.10106	18669.1
147.11688	21155.3
149.09598	5710.3
149.1322	9970.4
151.07556	2153.4
153.09113	2969.9
155.08597	4305.2
157.10135	10157.6
159.11693	28262.8
161.09647	3384.7
161.1326	16513.8
163.11148	1798.6
165.09105	1966.8
167.10681	10256.2
168.09186	1607.7
168.10995	5349.5
169.08603	6722.1
169.10118	6583.2
171.117	6645.8
173.13268	13901.7
175.11188	3444.9
175.14821	7935.8
179.10696	13144.2
181.10199	2641.3
183.1172	4900.5
185.13251	7592.2
187.1485	6636.8
191.10675	3837.6
195.11699	2228.2
197.13237	4934.3
199.14822	8914.6
201.16362	12530.7
203.1082	1984.5
205.12344	2438.5
209.13322	2046.0
211.14809	6075.2
213.16429	3216.0
215.17882	2459.1
225.16512	4472.2
225.88487	1987.3
227.17952	1741.3
237.164	1746.0
243.21121	2848.9
253.19565	7166.5
255.21071	18632.6
270.90457	1843.7
271.17105	1908.1
271.20453	5400.2
273.22086	4504.8
283.24084	8840.8
290.18198	2374.5
291.21118	2519.3
293.22668	6950.2
301.25302	7013.6
307.24228	3761.9
308.19461	6842.2
311.23666	3440.5
314.20084	4298.1
317.22763	3005.0
325.21698	2093.7
325.25287	6478.6
329.24716	5970.3
335.23743	10081.3
336.18942	6430.7
341.24985	3153.2
343.26437	6253.7
353.24811	42550.6
354.19943	2469.9
371.25885	29417.8
389.19083	3415.7
389.26904	6994.8
404.3432	1980.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025N
PEPMASS=389.269173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9849; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H); spectral match to CCMSLIB00005464800, "(R)-4-((5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025N
SCANS=689
ADDUCT=[M+H]+
EXACTMASS=388.261873407059
FORMULA=N/A
SPLASH=splash10-066r-1933000000-32aadfbbf0766e49a9bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.8275	668.5
55.0185	900.5
55.05481	4944.3
56.05015	720.8
56.41539	721.3
57.03403	1305.3
57.07048	990.1
58.80474	692.6
59.42822	743.7
64.32216	691.2
67.05462	9158.3
68.4103	736.5
69.0703	6153.1
70.06549	4143.8
71.01316	1253.0
71.04958	3652.9
71.08591	4553.3
72.08124	1578.1
73.57956	744.4
79.05459	7777.9
81.07015	24019.5
82.0735	1306.5
83.04945	1482.5
83.08574	4736.4
84.08087	1267.8
85.06498	5915.5
86.09663	12987.9
88.01611	713.9
89.02348	3318.6
91.05443	8147.8
93.07006	20162.9
94.53658	917.5
95.0493	1537.9
95.08572	25300.8
96.08892	824.0
97.06502	5581.1
97.10136	4279.6
98.09663	1187.6
99.0443	3063.7
99.08069	3320.6
99.54721	687.6
101.06013	5767.6
104.05292	819.4
105.07019	19403.1
106.07367	786.4
107.04953	1489.1
107.08583	33880.2
108.08916	4971.5
109.06514	4557.7
109.10158	21761.2
110.0604	1231.5
110.07153	1190.6
110.1051	1062.2
111.04443	819.9
111.08079	4916.3
112.27813	808.7
113.05988	1365.1
113.09638	2796.5
114.97391	789.9
115.07562	1467.2
116.07119	1261.7
117.07022	4564.4
119.04963	1321.0
119.08603	27974.6
120.08123	3535.2
120.08936	1826.0
121.06553	3293.1
121.10167	22582.9
122.10504	1751.6
123.04448	1073.0
123.08089	9198.8
123.11735	7031.4
123.66975	852.4
124.07629	11366.7
124.12078	1040.6
125.0603	1651.9
125.08401	5076.4
125.09651	4015.5
126.02245	18281.9
126.09198	2954.8
127.07597	3293.7
129.05502	947.9
129.07042	3833.1
130.06584	3123.1
130.40564	892.4
131.0862	16777.0
132.10265	3777.7
133.06546	1142.7
133.10178	28405.6
134.10522	1662.0
135.08118	8142.8
135.11752	16722.4
135.59888	808.0
136.0762	1658.8
137.05527	922.7
137.06038	3838.1
137.09673	5276.9
137.13292	1199.8
139.07607	1514.7
139.11241	1442.3
139.59709	846.7
141.09163	5188.9
141.83591	830.5
143.08612	5459.6
144.08942	861.2
145.06528	1725.4
145.10175	23898.0
146.1051	1164.4
146.11821	1175.8
147.08098	5632.6
147.11734	25519.5
148.12057	1561.9
149.02393	12361.0
149.06001	2027.4
149.09647	8589.9
149.13319	9680.8
150.09987	1009.9
151.07594	3441.0
151.11226	4640.7
153.09149	9427.7
153.12793	915.7
155.08588	1677.3
155.10684	922.4
157.10161	10732.1
158.10533	1043.3
159.1171	27256.0
160.12048	3019.2
161.05995	1060.7
161.09647	4545.3
161.13277	16970.3
162.09143	1068.8
162.13676	1233.0
163.11188	5828.5
163.14822	5473.7
165.09128	6310.5
165.12807	3216.4
166.08644	3227.0
166.55402	937.4
167.07063	3273.4
167.1071	35758.3
168.11052	21186.4
169.08638	10853.9
169.10167	7692.6
170.08968	1002.1
170.10565	1015.6
171.11714	8598.3
173.09668	1480.0
173.13306	17650.2
174.13611	1665.8
175.07562	1890.3
175.11243	7210.1
175.14864	7694.6
176.66147	923.2
177.09171	1303.8
177.12796	5826.5
177.16414	1825.5
178.08656	995.7
179.10724	34136.7
180.103	1179.5
180.11053	4850.7
181.12337	2940.3
183.11755	5593.9
183.19891	795.7
185.09724	1269.5
185.13336	10089.5
186.13664	1396.8
187.11253	1689.0
187.14897	14292.4
188.15231	2033.5
189.09221	1158.4
189.12825	3676.3
189.16467	3069.2
191.10741	4158.5
191.14357	1684.9
192.10249	8190.4
192.14749	1125.0
193.12289	4476.0
195.06654	1340.3
195.10237	1879.5
195.11798	2010.7
195.13896	1226.5
197.1335	7272.3
199.11299	991.4
199.14909	12413.9
201.0932	849.4
201.12849	1466.4
201.16472	11390.5
202.16805	1276.7
203.07091	920.8
203.14395	1502.7
203.18001	1195.6
204.14746	845.9
205.12292	1955.2
205.1593	855.9
207.13858	3891.1
208.09703	3925.7
209.13304	4868.0
211.11208	1240.0
211.14908	12635.2
213.12802	1010.3
213.16443	9017.9
215.14362	1658.7
215.17969	4116.9
217.13715	4059.3
219.13863	1179.6
219.17429	1445.3
220.09721	1037.4
221.15407	1391.3
222.11308	6199.9
223.14821	1684.3
225.12764	1438.4
225.1644	7472.0
227.14348	3735.1
227.17981	4492.6
229.15889	5951.0
231.13789	3218.5
231.17493	1333.3
233.1543	3942.5
234.0769	1056.1
235.14911	1270.7
235.16985	1928.9
236.09213	15967.1
239.14281	3442.1
239.17987	5371.6
241.15886	3081.0
241.19585	3164.2
242.59413	952.0
243.1386	1514.8
243.17462	4771.7
243.21161	904.0
245.15398	5441.8
245.19119	939.6
246.19324	918.9
247.09032	1538.6
247.13406	976.2
247.16982	5052.0
248.09297	917.8
249.16347	1592.5
250.10745	1274.9
250.1671	1142.1
251.17964	1243.9
253.1595	1677.8
253.19568	8868.8
254.2	1657.2
255.17488	1134.2
255.21115	13468.3
256.2146	3439.9
257.15387	1652.8
258.15662	1046.9
259.16959	3943.7
261.1488	1037.2
261.16321	1201.7
261.18567	3677.6
264.08701	1041.3
264.12338	1940.1
265.18082	1433.5
265.19476	1048.7
266.10251	1487.1
267.13593	838.6
267.17456	3578.2
268.11841	35578.5
271.16989	1889.5
271.20596	10705.4
272.17258	1236.6
272.2099	1465.6
273.2218	1762.0
274.22491	872.3
283.20599	1356.9
283.24255	12284.7
284.24628	2010.6
285.18549	1879.2
289.18005	3019.4
290.18375	7159.1
291.19647	1214.8
292.19949	3420.7
293.19064	1304.0
293.22723	9046.5
294.23068	1504.6
297.58942	885.9
299.20212	992.4
301.21622	3098.9
301.25293	6802.7
307.19116	4258.2
307.24274	4667.7
308.19412	18672.8
308.22183	1092.8
309.25888	1557.6
311.20062	1375.9
311.23755	10154.9
312.24084	1583.1
313.21637	1464.7
317.22757	1971.3
325.21674	1228.2
325.25369	8136.2
329.2478	15343.5
330.2518	5423.5
331.19119	3310.1
335.18491	1245.3
335.23788	13162.6
336.18915	15338.3
336.24078	1854.7
337.25363	3813.2
341.24777	1784.6
343.26331	1536.9
349.20032	1260.6
353.24802	48463.3
354.19986	3886.6
354.25119	10703.6
354.27979	921.9
355.26385	33811.2
371.11298	1786.7
371.25894	30156.8
372.1857	1072.0
372.26144	9665.7
373.19949	1290.3
373.23868	1425.8
373.27469	9263.7
385.14258	843.7
389.19412	9564.1
389.27106	6514.1
390.19775	3301.1
390.2305	998.3
390.27097	1607.1
391.16983	1819.8
391.20889	7957.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025O
PEPMASS=389.269491
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9852; sirius atomic difference: 1C, -2H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025O
SCANS=690
ADDUCT=[M+H]+
EXACTMASS=388.26219079
FORMULA=N/A
SPLASH=splash10-0f79-0549000000-f036fd822169bb536f49
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07312	28.0
85.10074	24.0
86.09583	30.0
93.06573	22.0
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99.04517	20.0
104.07069	52.0
107.08513	19.0
109.06655	59.0
109.10537	25.0
111.07745	18.0
114.09933	26.0
115.05413	36.0
117.06882	25.0
119.04992	26.0
119.08409	67.0
120.07365	25.0
121.09901	77.0
122.06484	14.0
123.04829	39.0
123.07935	38.0
127.11196	25.0
129.05644	30.0
129.10097	27.0
130.11043	30.0
131.08456	49.0
132.09898	56.0
133.03214	35.0
133.10202	53.0
134.10498	28.0
135.06688	17.0
135.11877	49.0
136.12001	28.0
137.09001	41.0
138.13048	28.0
141.03572	22.0
141.08936	28.0
143.08676	26.0
145.10599	39.0
146.04544	27.0
147.04884	20.0
147.08073	23.0
147.11943	71.0
149.04497	26.0
149.09323	82.0
149.13823	56.0
151.07779	21.0
151.28311	18.0
154.03355	18.0
155.0522	12.0
155.09708	23.0
156.0816	16.0
156.95137	22.0
157.10237	51.0
157.32021	13.0
157.46152	14.0
158.07124	23.0
158.10565	46.0
159.11923	83.0
161.13118	58.0
162.03429	31.0
162.09325	23.0
162.46669	28.0
163.05295	38.0
163.09766	13.0
163.10757	20.0
167.08621	35.0
167.30162	26.0
169.08606	38.0
169.94119	21.0
170.11484	23.0
171.0845	18.0
171.11649	28.0
171.97249	14.0
172.12419	25.0
173.09212	26.0
173.12997	62.0
175.11383	36.0
177.03377	17.0
179.10855	21.0
181.09692	24.0
181.12132	19.0
183.12209	47.0
185.12996	44.0
187.14333	30.0
189.07719	33.0
190.11998	28.0
191.08405	27.0
191.10738	81.0
193.12967	52.0
194.12714	17.0
195.08623	46.0
195.11688	18.0
196.12787	35.0
197.04163	24.0
197.14017	23.0
197.15282	35.0
198.1292	18.0
199.15028	69.0
201.11993	42.0
201.16856	55.0
203.10736	23.0
203.13875	30.0
203.18202	22.0
204.16245	22.0
205.15355	22.0
208.14334	18.0
209.11972	52.0
211.14331	35.0
212.06871	25.0
212.15033	34.0
213.05403	27.0
213.15573	42.0
215.0446	21.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025P
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025Q
PEPMASS=389.269753
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025Q
SCANS=692
ADDUCT=[M+H]+
EXACTMASS=388.2624526
FORMULA=N/A
SPLASH=splash10-0079-0449000000-20f889eafbe06feaab5a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=389.269963
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025R
SCANS=693
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123.11701	10281.4
125.05972	3228.8
125.09625	9919.5
126.02206	3834.1
127.07555	3162.2
129.06996	3636.6
131.08575	8869.8
133.06474	1219.9
133.10138	12436.8
134.1046	1114.6
135.08061	21545.3
135.11696	15970.2
136.08401	1992.4
136.12038	1634.5
137.05991	2672.8
137.09627	5910.3
137.13252	2398.9
139.07578	2172.2
139.11189	5454.2
141.09116	1694.8
143.08574	4845.5
145.10138	14878.8
145.48112	1081.5
146.10484	2370.4
147.08075	2828.5
147.11697	15550.8
148.12027	2067.0
149.02353	36031.4
149.09651	8000.1
149.13261	7426.6
151.07547	2743.5
151.11201	7650.6
153.09122	5499.7
153.12781	1154.8
155.07004	1312.7
155.08575	3545.3
155.47189	1132.5
157.10132	7051.1
158.92458	1132.3
159.08076	1934.9
159.11708	15930.5
160.12036	1745.2
160.189	1599.4
161.09636	4924.2
161.13263	9801.9
162.13634	1422.6
163.07588	2238.4
163.11176	4910.7
163.14825	3861.4
164.07933	1162.7
165.09113	4855.2
165.12744	2749.3
167.10684	3892.5
169.08604	3209.6
169.10117	3515.7
171.10175	4520.6
171.11711	10342.6
173.0963	3606.6
173.13272	11048.3
173.66895	1169.2
175.11185	6279.8
175.14825	8649.8
176.15137	1410.2
177.12775	3689.6
177.16368	1241.2
179.1069	3203.8
181.12239	2240.1
183.10196	2667.8
183.11714	4348.0
184.12054	1691.0
185.09599	1805.4
185.11742	1447.8
185.13239	5925.5
187.11151	2351.8
187.14827	5453.9
189.11221	5103.9
189.12753	1540.6
189.16382	4546.1
191.10713	1853.8
191.14313	2216.6
193.12239	2815.7
195.13788	2413.0
197.13257	8232.0
199.1118	1461.0
199.14828	9691.1
201.1277	2310.4
201.16394	5434.8
203.12814	4314.2
203.14328	3861.4
203.17897	1681.9
205.1219	2358.6
205.19606	1430.7
207.11671	1401.9
209.11757	1607.0
209.13258	3576.2
211.14806	5788.6
212.15186	2017.0
213.12712	2709.3
213.16396	4519.9
215.14314	4187.2
215.17915	2731.8
217.15923	2138.9
217.19554	1717.7
219.13766	2527.9
221.15359	1555.2
223.14822	3625.4
225.12738	2636.8
225.16405	5399.4
226.16684	1357.8
227.10634	1353.0
227.14345	3902.4
227.17937	4280.4
229.15898	4796.2
230.11815	2265.7
231.17461	2963.5
235.14813	3691.6
235.17003	2571.3
237.14893	1462.7
237.16396	2202.6
237.18515	1496.3
239.14365	1856.0
239.17989	2512.9
241.15912	2571.2
241.19588	1640.7
243.1384	6195.6
243.17456	4109.5
245.15417	4183.4
247.14854	2035.5
247.16975	6252.9
249.16487	1900.3
249.18489	2099.6
252.18806	1764.0
253.15912	2985.6
253.19473	9064.3
254.36264	1391.1
255.21092	9873.0
256.14188	1894.1
259.16962	2096.7
259.20636	1974.2
261.18521	5897.3
265.18027	1870.8
267.17474	2729.1
269.1539	1671.4
271.1694	3909.8
273.18604	2620.0
275.16501	1417.0
275.20099	1895.4
276.23264	1941.6
277.18002	1558.1
277.21643	9284.4
279.19577	3615.5
283.20557	1219.5
283.24292	2305.9
285.18521	3275.6
287.1637	2374.9
289.21643	1330.4
291.19568	4203.8
291.2316	2675.0
293.14722	1307.0
293.18982	2212.8
294.90009	1352.8
295.16925	2945.7
297.1857	2154.5
297.22177	1689.3
301.21658	4829.5
307.20581	2332.6
307.24225	2021.2
307.6351	1303.4
309.24167	1605.8
311.20074	2631.0
313.18005	24867.6
313.21637	2920.9
314.18326	5065.1
317.21091	3437.5
317.22681	4298.0
317.24561	1254.6
318.23016	1437.9
319.19153	1991.2
319.22781	7270.0
320.23123	1759.3
325.21646	5570.4
325.254	1526.1
329.24783	1534.2
335.20078	3545.5
335.22083	1909.6
335.23785	10616.4
336.22433	1666.7
336.24173	2632.7
337.2019	1805.6
337.23801	5362.5
343.22714	5499.5
343.26248	1416.2
344.22968	1347.1
353.21332	7630.6
353.24792	32086.2
354.21506	1973.9
354.25098	7404.0
355.22992	2274.8
355.26392	2711.1
371.22214	45912.1
371.258	31619.2
372.22604	12382.2
372.26129	11755.5
389.19296	2729.5
389.26819	7845.3
389.33734	2646.4
390.18195	3525.5
390.26746	3295.1
391.20862	3593.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025S
PEPMASS=389.270453
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9862; sirius atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025S
SCANS=694
ADDUCT=[M+H]+
EXACTMASS=388.2631525440101
FORMULA=N/A
SPLASH=splash10-066r-2923000000-13fd8f66f0133d16b6c6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01836	1859.7
55.05474	7566.9
55.09232	848.1
55.43773	760.6
56.05007	761.3
57.034	1928.3
57.07045	2102.0
58.91736	661.9
60.04484	982.2
62.06962	848.1
67.05463	15123.9
67.65423	766.8
69.03378	3332.9
69.07022	11694.4
69.75694	754.1
70.06546	8910.1
70.09092	840.7
70.92719	764.3
71.01305	1506.8
71.04944	5816.2
71.08579	7185.6
72.08114	6436.4
79.05447	9694.6
80.05769	833.2
81.03352	1419.1
81.07006	31297.2
81.70824	876.7
82.07347	868.3
83.04921	6516.0
83.08568	9871.6
84.0809	1389.2
85.02865	1594.2
85.06484	8714.9
85.10125	1586.9
86.09653	35595.1
87.04409	1584.4
88.67964	776.0
89.02344	1615.3
89.05945	866.5
91.05437	9496.2
92.04938	1006.3
93.06998	21996.0
94.0734	3974.6
95.04936	6067.8
95.08557	35069.8
96.08081	1314.2
96.08897	1718.4
97.06499	7216.7
97.10118	4941.3
99.04425	7345.7
99.08064	7929.6
101.05989	6784.4
104.05278	1431.4
104.07067	2101.1
105.07012	22163.2
106.07338	1896.3
107.04932	4796.0
107.0857	60294.6
108.08907	13815.7
109.06516	9137.6
109.10143	26735.4
110.06041	8460.2
110.07174	1147.7
110.10463	1073.2
111.04432	4204.9
111.08067	6104.3
113.05993	3879.0
113.09632	6978.6
114.09971	1247.2
115.03922	1402.4
115.05476	1148.0
116.07105	1613.0
117.07021	6444.0
117.1386	780.6
118.08628	1321.6
119.08587	29760.1
120.08112	6188.6
120.08923	1306.0
121.06532	6223.0
121.1015	33084.1
122.1048	4669.9
123.04456	1216.8
123.08084	13269.3
123.11721	11653.2
124.07612	52691.6
125.06033	6218.7
125.07938	4976.1
125.08385	28518.6
125.09644	7751.5
126.01773	1324.6
126.02235	29445.5
126.08736	1639.8
126.09135	6848.3
126.12837	961.9
127.07568	4001.8
127.11234	1530.2
129.05487	1566.8
129.07024	4467.0
130.06554	7063.0
130.0867	1488.5
131.04951	1417.5
131.08603	17729.8
132.08109	1268.5
132.08923	2108.3
132.10237	5260.4
133.06546	3840.9
133.10159	24609.0
133.1062	1753.2
134.10515	1950.3
135.08081	9943.7
135.11726	24373.3
136.07623	4874.8
136.12103	925.1
137.06027	10533.6
137.09677	6708.7
139.07588	6159.0
139.1122	5945.4
140.07953	1125.8
141.0916	14808.1
142.09488	5701.5
143.08586	11439.1
143.1071	1602.8
143.15289	944.6
145.06506	1544.5
145.10158	31390.7
146.105	3949.9
146.11809	1678.1
147.0809	6905.4
147.11725	23364.3
148.07591	1614.8
148.12047	3645.2
149.02357	17906.7
149.0601	1862.2
149.09651	16860.7
149.13289	10132.7
150.09969	5533.6
150.13545	1031.9
151.03949	1296.1
151.07556	9240.9
151.11214	4825.7
153.05496	1718.6
153.09111	9942.0
153.1277	3460.8
155.08586	4634.9
155.10693	1806.0
156.40933	876.1
157.10143	12491.6
158.10423	1777.4
159.08038	2136.5
159.11702	31935.3
160.12029	4668.7
161.05994	1905.1
161.09641	6413.2
161.13264	21224.2
162.13594	1091.7
163.07561	4097.0
163.11189	10282.9
163.14818	4433.0
164.15196	1165.5
165.05525	1016.5
165.09148	7035.5
165.12761	3443.0
166.08646	3771.5
167.03416	1542.0
167.07062	6949.8
167.10692	114775.3
168.11023	80157.8
169.08615	11593.3
169.10127	4882.0
169.11209	1406.5
169.13368	1281.8
171.08034	988.6
171.10194	2116.2
171.11705	11018.8
172.11473	967.5
173.09653	4701.3
173.13283	14636.2
174.09976	967.0
174.13618	1510.1
175.0394	953.6
175.07564	3326.1
175.11212	9638.9
175.14844	8297.1
177.0549	2132.9
177.09109	1870.5
177.12785	6398.1
177.16406	2085.9
178.13118	1113.2
179.07054	1448.2
179.10707	22852.6
179.14352	1334.9
180.11032	2053.1
181.05002	1296.6
181.08615	1628.3
181.12259	3820.9
183.10187	1543.5
183.11743	6593.9
185.08174	1425.7
185.09671	1035.2
185.13303	11139.7
186.13602	995.3
187.07574	1173.4
187.09685	1817.1
187.11224	2052.6
187.14876	15491.0
188.15266	1461.8
189.09175	3184.1
189.12787	5900.4
189.16403	2177.8
191.10704	6266.6
191.1434	5047.6
192.10231	1959.6
193.08623	1177.3
193.12329	6507.1
195.10222	4229.1
195.11737	4400.0
195.13904	1550.3
197.13333	7625.8
198.13669	1846.9
199.11295	1489.0
199.1489	13324.8
200.15247	1121.6
201.12801	5013.2
201.16447	11285.7
202.16815	1639.7
203.1073	1993.6
203.14343	4103.6
203.17978	1194.2
205.0871	1427.6
205.12277	4381.6
205.1595	3950.6
207.10181	1717.5
207.11667	1155.2
207.13858	3630.9
209.11751	1811.6
209.13275	2063.4
210.28142	995.4
211.14862	13474.9
212.15233	3327.3
213.11243	1099.8
213.12764	4710.7
213.16432	10804.8
214.16762	1490.2
215.10661	1175.7
215.14325	5072.2
215.17952	5893.8
217.12222	1600.0
217.13643	5214.2
217.15892	1002.6
219.10091	953.8
219.13779	3124.8
219.17444	2049.5
221.11731	1865.4
221.13319	1489.5
221.15408	1903.3
222.11302	1568.0
223.09619	1092.4
223.14838	6745.7
225.1275	4050.6
225.16393	4706.2
226.16693	1166.2
227.14301	5055.8
227.17918	6443.7
229.12268	1229.0
229.15918	9065.8
230.1622	1400.5
231.10149	1121.3
231.13831	1028.5
233.15387	3601.9
235.11166	1094.8
235.16945	1728.6
236.07933	922.1
237.11255	1191.3
237.1284	992.4
237.14922	1819.3
237.16359	4059.8
238.11617	3995.2
239.1431	1322.8
239.17931	1091.6
241.15912	2009.3
241.19501	4911.4
243.13791	1812.7
243.17406	4714.2
244.1777	3958.4
245.15378	6032.4
245.19023	3879.9
246.19357	4030.5
247.14851	1364.9
247.16913	11864.6
248.17325	4430.2
249.14793	953.7
249.16171	1649.6
249.18494	1403.9
250.07484	1012.1
251.17924	1823.3
252.18747	3453.2
253.15857	1848.7
253.19533	9894.1
254.19884	1610.2
255.17401	1572.8
255.21086	7814.5
256.21405	1613.9
257.15396	2038.4
257.19034	1271.0
257.90216	1047.5
259.16953	1300.7
261.14825	1454.0
261.18533	6504.2
262.18832	11085.2
264.12323	3687.3
265.11838	3727.4
265.15826	1179.2
265.18011	3293.7
266.10281	3794.5
266.13876	1873.5
267.17471	4443.1
268.11832	5522.9
269.19003	1769.2
271.16995	3788.7
271.20581	6737.0
272.17282	5688.4
273.18549	1593.0
273.22076	1545.2
277.19476	1156.0
279.17505	1562.9
283.16974	1273.9
283.2063	1203.7
283.24237	7838.0
284.24533	1497.6
285.18481	4885.9
286.1911	1154.5
289.18021	14426.0
290.18344	28881.1
291.15909	1278.9
291.19583	5501.4
292.19916	12490.7
293.18796	1042.6
293.22668	4139.6
294.22906	1003.5
295.20499	1251.0
299.20099	1067.7
300.20349	1017.6
301.17999	1026.1
301.25272	3200.8
307.19043	22675.9
307.24213	3463.2
308.19406	79742.0
308.22037	9789.0
309.17032	1367.6
309.19641	11435.3
309.25742	4258.9
310.20126	1005.0
311.20023	1185.3
311.23737	4370.0
313.18018	3734.6
313.21646	5388.2
317.22726	4220.4
318.17868	1472.1
319.19061	1452.8
319.22632	1825.8
319.24274	1507.3
325.25238	4894.1
326.20578	1315.4
329.24808	9116.3
331.19055	2047.4
331.22705	5606.2
335.18558	13241.1
335.23734	13249.5
336.18884	61687.9
336.24054	4059.7
337.16574	1681.2
337.19162	8862.8
337.25269	4446.3
341.24768	1665.4
343.26498	1344.4
349.20218	3009.9
353.19534	1640.6
353.24762	39453.0
354.17563	1597.3
354.19913	19656.8
354.25021	14913.8
355.20374	1562.8
355.26346	35890.6
359.63287	4965.9
360.13586	1761.4
360.63867	1151.1
368.63834	10767.0
369.13965	5263.2
369.63943	1805.7
371.18274	1950.1
371.25827	34010.9
372.18402	1634.3
372.26025	9542.6
373.19846	6771.0
373.27429	10457.6
388.3421	5886.1
389.19321	15162.7
389.21298	1224.6
389.27017	8962.4
389.34683	1258.1
390.19586	4023.8
390.23096	2728.8
390.27121	3674.7
391.17422	1793.1
391.2092	15327.0
414.71344	948.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025T
PEPMASS=389.272832
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=41.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 9.9885; sirius atomic difference: 1C, -2H; buddy atomic difference: -2C, 2H, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025T
SCANS=695
ADDUCT=[M+H]+
EXACTMASS=388.26553238
FORMULA=N/A
SPLASH=splash10-00di-1779000000-d87e2582a408773328ee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.05829	36.0
81.06961	67.0
83.04865	53.0
83.08728	31.0
84.19188	14.0
85.01376	33.0
86.26975	11.0
87.07832	34.0
91.0551	26.0
93.06921	134.0
94.07808	40.0
95.08672	56.0
97.06079	33.0
99.04727	59.0
99.08099	99.0
101.9474	28.0
105.07188	90.0
106.98129	31.0
107.08377	91.0
113.0923	27.0
114.03844	34.0
117.06877	62.0
118.07608	54.0
119.04803	67.0
119.08716	265.0
122.06417	40.0
123.08079	27.0
124.08222	70.0
125.09483	90.0
125.42567	17.0
126.05089	33.0
128.05495	29.0
128.08058	41.0
129.06978	27.0
130.07738	30.0
131.08598	65.0
133.1011	191.0
135.07965	35.0
135.11806	36.0
137.06747	46.0
138.05516	36.0
141.09047	21.0
142.07828	155.0
142.94371	37.0
143.07356	22.0
143.08342	30.0
143.11041	24.0
144.26344	44.0
145.06087	27.0
145.10371	68.0
147.08498	43.0
147.10295	29.0
148.07631	35.0
150.04851	37.0
151.07358	14.0
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BEGIN IONS
TITLE=GNPS2LIB0000000025U
PEPMASS=389.303817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 10.0195; sirius atomic difference: 2C, 2H, -1O; buddy atomic difference: 2C, 2H, -1O); spectral match to CCMSLIB00005464979, "methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025U
SCANS=696
ADDUCT=[M+H]+
EXACTMASS=388.29651726
FORMULA=N/A
SPLASH=splash10-0uei-0972000000-0176e10e70e3fd683eeb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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388.2276	86.0
389.21216	72.0
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1959.68164	66.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025V
PEPMASS=389.509305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 10.225) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025V
SCANS=697
ADDUCT=[M+H]+
EXACTMASS=388.50200544
FORMULA=N/A
SPLASH=splash10-0a4j-0796110000-748ab0bdc9e109770b71
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=391.283391
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 11.9991; sirius atomic difference: 1C; buddy atomic difference: 1C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025W
SCANS=698
ADDUCT=[M+H]+
EXACTMASS=390.27609057
FORMULA=N/A
SPLASH=splash10-0a4j-0796000000-d4ebb0b455412c2dbe5c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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603.02924	80.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025X
PEPMASS=391.283423
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 11.9991; sirius atomic difference: 1C; buddy atomic difference: 1C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025X
SCANS=699
ADDUCT=[M+H]+
EXACTMASS=390.27612279
FORMULA=N/A
SPLASH=splash10-00dr-0229000000-19b5cf1f0cd2cb540b7c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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389.1629	17.0
389.20023	74.0
389.26736	393.0
389.72006	58.0
390.2261	87.0
390.27075	83.0
390.73486	39.0
391.19659	50.0
391.23883	71.0
391.285	431.0
391.6474	35.0
392.19543	22.0
392.23016	39.0
392.28284	74.0
393.09778	18.0
393.22351	100.0
393.2677	46.0
394.20953	28.0
394.26721	28.0
394.30588	49.0
395.21729	23.0
395.26468	20.0
405.1694	25.0
406.33157	19.0
407.18777	17.0
442.26999	21.0
449.46509	21.0
451.86893	14.0
454.20117	14.0
502.28577	24.0
510.0018	23.0
513.25684	17.0
527.17999	28.0
649.41583	21.0
1398.26709	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025Y
PEPMASS=391.283686
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 11.9994; sirius atomic difference: 1C; buddy atomic difference: 1C); spectral match to CCMSLIB00005464715, "(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025Y
SCANS=700
ADDUCT=[M+H]+
EXACTMASS=390.27638618
FORMULA=N/A
SPLASH=splash10-0691-0985000000-9c02191fe6a53494d909
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1441.36438	132.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000025Z
PEPMASS=391.283821
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 11.9995; sirius atomic difference: 1C; buddy atomic difference: 1C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000025Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000025Z
SCANS=701
ADDUCT=[M+H]+
EXACTMASS=390.27652065
FORMULA=N/A
SPLASH=splash10-00fr-0359000000-9c02893a94d6a1ab9a4a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000260
PEPMASS=391.283882
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 11.9996; sirius atomic difference: 2N, -1O; buddy atomic difference: 1C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000260
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000260
SCANS=702
ADDUCT=[M+H]+
EXACTMASS=390.27658205
FORMULA=N/A
SPLASH=splash10-0a4i-1985000000-81c9542f082ec7427efb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000261
PEPMASS=391.283936
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 11.9996; sirius atomic difference: 1C; buddy atomic difference: 1C); spectral match to CCMSLIB00005465680, "(R)-4-((3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000261
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000261
SCANS=703
ADDUCT=[M+H]+
EXACTMASS=390.2766362
FORMULA=N/A
SPLASH=splash10-0bta-2962000000-3d128070a943da3fd03a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1958.70752	208.0
1969.21716	148.0
1969.82593	212.0
1981.91357	204.0
1989.1947	276.0
1999.51013	272.0
2002.48889	228.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000262
PEPMASS=391.283916
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 11.9996; sirius atomic difference: 2N, -1O; buddy atomic difference: 1C); spectral match to CCMSLIB00005465680, "(R)-4-((3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000262
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000262
SCANS=704
ADDUCT=[M+H]+
EXACTMASS=390.27661595
FORMULA=N/A
SPLASH=splash10-0a4j-0953000000-4c57ab8f61a279540557
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1470.50085	128.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000263
PEPMASS=391.284154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 11.9999; sirius atomic difference: 1C; buddy atomic difference: 1C); spectral match to CCMSLIB00005464715, "(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000263
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000263
SCANS=705
ADDUCT=[M+H]+
EXACTMASS=390.27685432
FORMULA=N/A
SPLASH=splash10-052b-0954000000-82016cba843fab310c5c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000264
PEPMASS=391.284188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 11.9999; sirius atomic difference: 1C; buddy atomic difference: 1C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000264
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000264
SCANS=706
ADDUCT=[M+H]+
EXACTMASS=390.27688794
FORMULA=N/A
SPLASH=splash10-05fr-0329000000-09cf33b48ab9d4cb3440
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000265
PEPMASS=391.284479
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=41.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 12.0002; sirius atomic difference: 1C; buddy atomic difference: 1C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000265
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000265
SCANS=707
ADDUCT=[M+H]+
EXACTMASS=390.27717873
FORMULA=N/A
SPLASH=splash10-0a4i-1529000000-7d6d96509232d5e51e34
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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391.27969	29.0
391.46976	18.0
392.14703	43.0
393.20724	22.0
405.15851	52.0
412.30307	24.0
421.17288	21.0
423.17447	36.0
545.08911	21.0
546.28015	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000266
PEPMASS=391.285221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 12.0009; sirius atomic difference: 1C); spectral match to CCMSLIB00005464715, "(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000266
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000266
SCANS=708
ADDUCT=[M+H]+
EXACTMASS=390.27792141
FORMULA=N/A
SPLASH=splash10-0a4j-2964000000-2ee024c80e06e414543b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000267
PEPMASS=391.285547
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 12.0012; sirius atomic difference: 1C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000267
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000267
SCANS=709
ADDUCT=[M+H]+
EXACTMASS=390.2782467
FORMULA=N/A
SPLASH=splash10-0ab9-0339000000-6a5b75ce3cdb4810f9eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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263.99808	30.0
267.18564	41.0
270.04724	28.0
271.13266	24.0
274.11081	18.0
279.24036	25.0
281.18292	30.0
282.24594	22.0
283.2388	22.0
285.21722	24.0
295.20892	23.0
296.20593	35.0
296.25476	18.0
305.10953	16.0
307.24185	19.0
309.2558	615.0
310.25983	208.0
310.30621	24.0
311.27048	22.0
313.18903	29.0
318.15448	24.0
319.24329	51.0
325.25156	112.0
326.25058	18.0
327.27011	82.0
333.25204	21.0
337.25323	182.0
338.25275	53.0
339.24979	17.0
346.27325	21.0
347.27637	20.0
351.12311	26.0
353.24762	68.0
353.34039	28.0
355.21976	23.0
355.26562	764.0
356.26419	166.0
360.00827	34.0
370.13925	19.0
371.25797	185.0
372.24869	28.0
373.23126	20.0
373.27405	863.0
374.22495	19.0
374.27783	176.0
375.27887	33.0
377.22446	28.0
382.67197	24.0
387.15018	32.0
389.22418	23.0
389.27765	28.0
389.31747	48.0
390.2691	16.0
391.08221	20.0
391.16971	26.0
391.24194	38.0
391.28571	164.0
392.24313	18.0
392.27792	25.0
392.30713	26.0
393.2034	80.0
393.31421	17.0
407.11899	29.0
412.121	41.0
421.15384	23.0
425.16064	16.0
451.30222	30.0
582.00964	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000268
PEPMASS=393.299492
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=36.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 14.0152; sirius atomic difference: 1C, 2H; buddy atomic difference: 1C, 2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000268
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000268
SCANS=710
ADDUCT=[M+H]+
EXACTMASS=392.292191686781
FORMULA=N/A
SPLASH=splash10-0019-2941000000-a59b4cf3fbb8c09f0542
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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85.06525	7574.6
91.04935	5823.5
91.05466	76165.8
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111.08073	27499.8
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113.06004	5667.6
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116.37563	2873.4
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119.05117	3016.0
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119.33885	3000.6
121.06487	16704.8
121.10128	173096.0
123.08057	19015.3
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143.08524	42578.3
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149.09572	23220.5
149.13245	80849.5
151.0755	4443.9
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153.07019	3572.7
153.09038	3537.8
153.12701	15690.7
154.07758	3699.2
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155.1064	25495.9
156.09323	3665.8
157.1011	47137.3
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159.11662	74537.9
161.09631	6357.5
161.13232	141967.0
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163.11131	15188.0
163.14792	35461.2
165.09088	6514.5
165.1273	12252.9
165.16426	4862.6
167.08386	7247.6
167.10646	280075.1
169.10118	12555.4
171.11635	29481.0
173.0948	3466.3
173.13232	337094.1
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177.09094	14567.8
177.12706	23584.6
177.16397	18196.7
179.1071	5662.4
179.14275	31342.2
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181.10501	4172.2
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183.11632	10034.8
183.1376	27202.8
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187.14781	71060.1
189.12827	14375.8
189.13617	5385.1
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191.10658	14006.7
191.14223	23234.0
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193.15851	24676.6
195.11668	10336.5
195.13768	12948.8
197.13268	9744.8
197.15158	3494.8
199.11349	5764.4
199.13237	21684.1
199.14828	50342.9
201.1268	8950.4
201.1637	42320.2
203.10645	5924.6
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207.13921	21576.6
207.17418	118309.0
207.19373	6055.0
209.1001	2362.8
209.1169	140202.0
209.15334	12885.3
210.12173	4239.3
211.1479	260177.6
213.14671	5031.9
213.16367	85601.5
215.14407	4214.2
215.17941	36323.4
217.12251	7344.4
217.15942	5392.3
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219.13771	171335.6
219.17053	5516.8
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225.1651	85493.8
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227.17923	67050.2
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231.13951	3600.0
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233.1772	3633.2
233.18668	3635.3
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237.14732	110725.4
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243.21126	3766.1
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249.18462	9260.9
251.16336	27461.9
251.18242	14970.3
255.17392	19345.5
255.21121	7168.0
257.19107	11741.0
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259.20557	4593.8
261.18466	38080.9
263.19962	7135.9
265.18027	4260.1
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273.18442	25535.6
275.2001	41151.8
279.19464	16225.2
281.22598	526117.2
283.24152	223309.6
283.27444	3691.4
287.20001	39957.9
289.216	4729.8
293.21106	5005.2
297.22479	7059.1
297.25723	41805.2
301.21576	24070.7
301.25262	10746.0
305.21045	6039.3
307.24231	93994.7
315.23129	9990.9
315.26837	12665.7
319.22583	4769.2
325.21307	4615.7
325.25235	136536.4
325.28143	3026.7
333.14609	4340.6
343.26273	226055.3
357.27823	207081.2
361.27225	38817.0
375.28857	100812.1
393.29681	16095.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000269
PEPMASS=395.276237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 15.9919; sirius atomic difference: 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000269
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000269
SCANS=711
ADDUCT=[M+H]+
EXACTMASS=394.268936826337
FORMULA=N/A
SPLASH=splash10-05bb-2943000000-50125d46683dbdeb4c83
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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117.06966	5031.5
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133.10094	34412.8
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137.09593	6622.5
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139.0746	1651.4
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285.21982	8981.6
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377.276	14382.7
377.31979	65222.7
395.25027	35097.9
395.29352	32200.9
395.33072	166541.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026A
PEPMASS=395.279036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026A
SCANS=712
ADDUCT=[M+H]+
EXACTMASS=394.27173579073
FORMULA=N/A
SPLASH=splash10-053r-1930000000-34e3f2fefe2435e7900e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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195.10065	2556.9
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198.14021	2671.4
199.14804	126095.6
201.12656	5291.9
201.16373	31921.1
203.14265	6078.8
205.12206	4824.3
207.11906	2319.3
207.13835	8849.2
209.13193	9492.6
211.14833	29667.2
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213.16359	59117.7
215.14336	16325.6
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221.1331	2730.3
221.1532	2574.9
223.14815	13878.4
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227.14252	8535.1
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229.15875	9030.0
229.19398	4171.6
231.13768	18200.6
233.1537	35033.1
235.14737	4260.6
235.16888	2542.1
237.16327	6236.7
239.17952	23733.2
241.15851	6930.7
241.19455	15191.2
243.1743	6386.1
245.15352	15376.4
247.16869	21535.2
249.16376	8133.1
251.17921	7417.6
253.15747	4221.0
253.19554	14651.9
254.20258	59000.3
255.17404	3555.9
255.21025	7895.7
259.16849	32732.6
263.17911	7566.7
265.19373	3397.7
267.17517	4358.5
271.17032	5690.8
273.18387	10984.8
279.1828	3718.5
279.21048	40134.0
281.22614	291581.3
282.233	2914.5
283.24127	18370.9
285.18451	13202.1
287.20139	9018.6
295.24161	10751.8
299.20129	13235.3
299.23322	2871.6
305.2261	25005.9
307.24176	7020.7
323.23682	46300.0
325.25241	8152.0
341.24734	136433.1
342.27814	2824.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026B
PEPMASS=395.324636
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=10.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0403; sirius atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026B
SCANS=713
ADDUCT=[M+H]+
EXACTMASS=394.317336459351
FORMULA=N/A
SPLASH=splash10-0002-4149000000-f6e53569cb06841d14ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03793	278.7
53.0376	60.3
55.05293	63.6
57.06939	923.5
57.08498	19.9
57.29816	17.2
57.37406	12.4
57.78109	6.4
67.05521	283.4
69.06944	2423.8
69.09413	18.3
69.23228	7.2
69.27811	17.2
71.08481	35.2
79.05342	77.3
81.07001	173.7
83.08559	1162.7
95.08454	57.5
97.09985	46.7
111.11691	68.5
121.10232	85.4
123.11523	172.7
125.13245	1265.0
125.20583	20.6
125.58163	9.0
137.1331	58.2
141.06706	46.4
141.08089	13.3
143.08566	41.0
145.10196	63.1
147.1156	74.8
151.11223	24.0
155.08496	48.0
157.10437	30.9
159.11752	142.8
163.14973	62.0
173.09727	29.1
173.13281	36.0
183.11931	24.7
185.13121	42.0
187.11156	27.1
187.14471	55.1
197.13315	107.2
199.14662	45.1
201.12718	72.5
203.14323	57.7
203.17151	69.4
205.15628	12.0
209.13081	57.1
211.14745	94.1
213.16344	62.0
215.14101	40.5
215.1765	61.8
217.158	48.1
219.1696	71.1
223.14784	22.0
225.1636	138.0
227.14238	88.4
227.18259	6.0
229.15771	252.6
230.61803	21.0
231.17574	55.1
237.16687	48.1
239.179	29.1
241.15414	50.8
243.67792	59.1
251.17908	920.8
251.41022	12.0
251.63495	8.0
252.189	21.0
253.19447	547.1
253.3484	25.5
253.44728	6.2
254.201	14.5
255.17809	5.0
265.19016	86.3
267.20889	35.4
269.18994	820.0
269.22394	37.0
269.36575	16.0
270.19638	147.9
271.10062	23.7
271.20462	567.5
272.20374	28.9
279.22186	23.2
279.92722	7.0
281.224	57.7
283.20398	25.7
283.23953	204.3
285.21936	34.2
293.22461	509.5
293.31467	18.0
295.24683	42.3
297.21948	190.8
297.25772	24.2
299.23318	79.5
307.23828	178.4
311.23618	1535.4
311.27328	48.4
311.47452	24.1
311.52332	21.0
312.23749	35.1
321.25473	90.1
325.25092	229.8
335.27408	88.5
336.27029	31.4
349.28983	29.0
377.31915	1564.9
377.38889	16.1
377.81873	32.0
377.93967	18.2
378.12109	9.0
378.32159	43.2
393.29095	33.2
395.22665	30.5
395.32993	7397.0
395.46671	45.2
395.51468	57.2
395.57394	32.1
395.61761	31.0
395.65231	22.0
395.67981	20.0
395.74182	41.6
395.80875	20.9
395.89294	30.0
395.92047	43.8
396.02734	6.0
396.09857	13.4
396.16119	25.0
396.19559	39.0
396.26437	9.0
396.29779	9.1
396.33441	241.4
396.52588	12.0
396.92542	10.5
397.60022	7.0
398.00613	13.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026C
PEPMASS=395.32464
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0403; sirius atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026C
SCANS=714
ADDUCT=[M+H]+
EXACTMASS=394.317339892578
FORMULA=N/A
SPLASH=splash10-056r-2492000000-b3f41ef3a20124b40284
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01781	74.4
43.05376	77.1
55.05282	130.7
57.06914	75.5
67.0525	47.5
69.06929	343.8
71.08581	63.9
79.05352	116.1
81.0694	107.8
83.08614	57.2
85.10159	87.4
91.05357	33.1
95.08498	200.7
95.09736	8.0
107.08503	148.9
109.03507	41.0
109.10022	113.4
111.11703	211.7
117.06954	115.4
121.10236	42.2
123.11529	125.9
125.13292	118.6
131.08614	50.3
133.10039	95.3
135.11522	53.6
135.41479	15.0
137.09352	42.2
137.13353	57.0
141.12688	182.8
143.0856	62.5
145.10152	258.2
147.11552	58.0
149.1331	82.4
155.08488	47.0
157.10132	143.6
159.11612	246.5
161.12991	84.1
163.11012	20.9
165.16519	33.1
168.09581	25.2
169.1008	98.1
169.44087	15.2
171.11751	159.7
173.129	26.1
175.11269	61.2
175.14833	59.8
175.27068	6.8
175.58424	25.0
183.1161	65.2
184.12593	18.1
185.12781	123.3
187.14931	102.3
195.12363	24.4
197.13188	95.8
197.15179	9.1
201.16472	36.2
207.97174	5.0
208.01384	8.7
208.37152	9.0
209.13168	1303.3
209.39052	32.0
209.565	21.5
211.14771	410.1
213.16344	137.2
217.153	24.0
219.20525	42.2
223.14755	139.0
225.16069	90.8
227.14249	1356.0
227.17722	145.8
227.21367	7.1
227.30743	39.0
227.43242	23.3
228.14192	26.2
231.17451	38.0
231.21146	88.2
231.29013	5.0
237.16391	114.8
239.18153	84.6
241.1969	48.1
243.17346	111.3
249.82327	14.0
250.16754	16.2
251.17976	444.1
251.36617	10.3
253.19325	167.6
255.17253	39.7
257.18036	33.0
257.22482	20.6
265.1954	11.1
267.22812	7.9
269.18869	551.4
269.33704	5.0
269.36548	18.3
271.20648	57.1
279.21613	16.0
283.23853	56.2
285.21481	15.6
285.26047	37.1
293.22919	108.8
295.23483	75.9
296.22125	20.2
307.24484	31.4
309.2597	36.9
311.23581	101.2
312.99487	25.2
321.25446	75.4
325.24991	30.5
335.26813	108.9
337.28946	40.3
377.31839	572.7
377.56311	16.6
379.39191	14.0
387.07791	50.0
395.18448	28.3
395.32983	692.1
395.54871	57.0
395.90628	8.3
396.48407	27.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026D
PEPMASS=395.326355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.7663
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0421; buddy atomic difference: 4H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026D
SCANS=715
ADDUCT=[M+H]+
EXACTMASS=394.31905498
FORMULA=N/A
SPLASH=splash10-0gba-0394000000-5faf30f5c30c365c2b8b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.05254	240.0
70.07271	668.0
70.89864	172.0
71.08623	216.0
74.73197	188.0
79.05283	240.0
81.06995	452.0
82.27531	204.0
83.08487	1080.0
87.08035	276.0
89.09345	168.0
89.52538	260.0
93.06781	248.0
94.17958	172.0
95.0837	1348.0
97.06229	116.0
105.06962	776.0
107.08083	544.0
107.55482	88.0
108.09093	668.0
109.10327	552.0
111.11539	216.0
117.07095	244.0
119.09068	296.0
121.1013	852.0
123.11153	608.0
125.12897	164.0
126.24329	156.0
129.01683	208.0
129.68832	268.0
129.86043	248.0
130.12108	136.0
133.09877	320.0
133.61871	124.0
136.19038	244.0
141.06798	248.0
145.09753	816.0
145.67607	52.0
147.11557	1452.0
147.37253	104.0
147.85315	292.0
148.11674	164.0
151.10994	160.0
151.47427	116.0
155.08473	212.0
157.09875	1616.0
157.12886	176.0
157.63512	200.0
159.00081	132.0
159.1169	704.0
159.47743	112.0
161.4921	60.0
163.1434	160.0
166.9178	184.0
169.09743	836.0
170.10216	152.0
171.11534	1332.0
171.14342	216.0
173.12659	684.0
173.51555	60.0
174.13147	164.0
175.1192	284.0
175.14024	172.0
175.17181	120.0
175.58777	84.0
181.07721	196.0
181.09737	492.0
182.10619	128.0
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185.13092	1120.0
187.02402	124.0
187.1553	252.0
187.95766	64.0
195.11324	120.0
196.11694	320.0
197.13159	680.0
197.5896	52.0
199.15019	780.0
199.47186	56.0
201.09798	108.0
201.16281	104.0
201.36305	116.0
202.06607	120.0
202.70238	68.0
209.13077	720.0
210.09906	180.0
210.18263	184.0
211.14723	972.0
211.17522	64.0
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213.15942	864.0
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220.49403	152.0
221.26514	100.0
221.44511	156.0
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225.15898	540.0
225.18265	468.0
226.16814	336.0
227.14503	508.0
227.17078	212.0
228.18463	208.0
229.15115	756.0
229.18668	368.0
231.17928	100.0
236.37978	100.0
237.16197	1096.0
238.01776	168.0
238.0883	124.0
239.4614	60.0
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240.18486	260.0
243.17639	120.0
243.22598	52.0
243.57024	164.0
245.03371	76.0
250.16992	192.0
250.94086	88.0
251.17529	6768.0
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252.18166	6964.0
252.6095	60.0
253.15005	64.0
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254.07448	100.0
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255.09581	56.0
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268.8269	164.0
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270.23679	172.0
270.44272	52.0
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271.20197	4052.0
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280.20792	336.0
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283.2356	528.0
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285.22308	176.0
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352.62708	216.0
353.28064	196.0
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356.09604	124.0
361.80194	132.0
367.29028	220.0
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375.2998	140.0
375.64651	208.0
376.29791	128.0
376.64993	432.0
377.31534	4488.0
378.04297	132.0
378.24399	152.0
378.3165	820.0
379.30408	120.0
379.33893	144.0
379.9819	188.0
380.3385	144.0
380.68362	136.0
383.89804	64.0
393.31476	188.0
394.22601	152.0
394.31631	708.0
394.4155	92.0
395.05927	220.0
395.22919	200.0
395.32703	10600.0
395.82224	84.0
396.202	144.0
396.32977	4116.0
396.44736	100.0
396.52258	188.0
396.56216	92.0
397.13831	164.0
397.19977	84.0
397.26797	540.0
397.32303	812.0
397.37411	188.0
398.34161	88.0
398.57178	172.0
399.42154	60.0
404.16736	72.0
425.20813	140.0
454.64102	160.0
505.09827	192.0
525.11261	152.0
541.13861	364.0
549.16095	124.0
551.16595	120.0
582.29803	68.0
593.18976	144.0
683.76465	68.0
738.85669	68.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026E
PEPMASS=395.327789
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.7664
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0435; buddy atomic difference: 4H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026E
SCANS=716
ADDUCT=[M+H]+
EXACTMASS=394.32048931
FORMULA=N/A
SPLASH=splash10-0002-1259000000-b3f5c977950d3cfa4ffe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.50756	156.0
76.77035	236.0
79.05489	204.0
81.06909	620.0
82.06478	200.0
83.08447	364.0
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103.83372	208.0
105.53816	60.0
107.08773	224.0
109.10381	376.0
111.11789	176.0
117.06708	100.0
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121.06907	260.0
121.10184	420.0
126.10308	124.0
135.11426	264.0
143.08154	524.0
149.0939	280.0
154.94176	68.0
156.38524	148.0
157.10161	360.0
159.1098	380.0
161.09126	212.0
167.75417	228.0
169.09981	432.0
170.0999	536.0
171.12064	176.0
173.13931	124.0
174.15047	212.0
175.09354	196.0
175.1593	168.0
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182.10953	200.0
185.00211	112.0
187.14433	176.0
187.20145	76.0
187.26674	60.0
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195.11395	180.0
196.12044	128.0
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198.12721	172.0
199.14436	608.0
201.12408	188.0
201.18047	216.0
209.12415	72.0
211.14709	484.0
211.89012	56.0
212.14775	260.0
212.31282	72.0
212.84903	124.0
213.16269	348.0
218.19545	136.0
223.14468	404.0
224.24478	80.0
224.71239	164.0
225.15939	432.0
227.18874	328.0
229.15674	372.0
230.31346	88.0
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239.17627	228.0
241.1572	256.0
243.1694	428.0
249.10921	196.0
251.17427	1528.0
252.17877	452.0
253.19325	1776.0
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255.05865	288.0
255.18567	216.0
257.19342	96.0
262.0943	180.0
265.80521	140.0
267.19742	212.0
268.15686	64.0
268.17966	148.0
269.18573	792.0
269.22894	816.0
269.75436	120.0
270.19858	232.0
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272.21436	660.0
272.93729	124.0
273.20993	220.0
275.08609	120.0
282.22388	112.0
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285.26105	276.0
292.12097	176.0
292.22632	116.0
293.23285	564.0
294.87274	168.0
297.24313	140.0
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377.31702	2128.0
377.39142	60.0
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379.30399	548.0
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380.32828	56.0
393.20978	464.0
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395.2092	244.0
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395.32614	5724.0
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396.33487	2268.0
396.46652	300.0
397.20123	200.0
397.28708	2164.0
397.32263	2892.0
397.39587	376.0
397.46674	164.0
398.29138	236.0
398.32953	904.0
398.39719	668.0
401.94586	104.0
477.29425	96.0
768.49768	96.0
770.51599	128.0
837.92023	92.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026F
PEPMASS=395.329929
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=42.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0456; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026F
SCANS=717
ADDUCT=[M+H]+
EXACTMASS=394.32262942
FORMULA=N/A
SPLASH=splash10-0fba-1986000000-6263ce7022493cb40aa9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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199.14674	63.0
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283.24545	20.0
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297.24924	31.0
307.23807	17.0
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325.2511	26.0
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338.28613	13.0
340.20096	38.0
348.27832	30.0
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363.29852	13.0
366.32431	32.0
367.29578	21.0
375.27704	42.0
375.30627	46.0
376.3114	70.0
377.13367	22.0
377.32086	236.0
378.31531	26.0
393.25909	29.0
393.33463	92.0
394.20789	35.0
394.3053	31.0
394.35925	20.0
395.26431	48.0
395.33157	413.0
395.43268	20.0
396.14066	16.0
396.3316	114.0
397.34802	60.0
453.44867	39.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026G
PEPMASS=395.330085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0458; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026G
SCANS=718
ADDUCT=[M+H]+
EXACTMASS=394.32278474
FORMULA=N/A
SPLASH=splash10-0ik9-0892000000-cd3437a1c1e32e622b3f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.08614	96.0
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125.61449	43.0
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138.13626	47.0
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170.10522	65.0
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182.11035	82.0
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187.1452	190.0
195.11386	166.0
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198.18703	116.0
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201.16531	74.0
202.45161	28.0
203.14052	55.0
204.18106	52.0
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208.12543	84.0
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210.13399	133.0
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236.1467	85.0
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244.0575	66.0
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250.7702	40.0
251.15071	64.0
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256.01956	40.0
263.17651	43.0
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265.20123	78.0
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270.19073	84.0
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277.20264	60.0
283.20834	101.0
283.24142	106.0
291.22009	81.0
293.22583	314.0
295.23566	81.0
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297.23471	61.0
298.26215	72.0
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308.2421	82.0
310.21667	29.0
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311.25018	74.0
312.24185	50.0
325.25952	49.0
337.9133	30.0
349.28357	93.0
351.28912	70.0
376.3028	42.0
377.3208	469.0
378.32095	174.0
379.32233	71.0
394.34753	85.0
395.33316	220.0
396.33655	77.0
397.33081	97.0
403.96582	31.0
679.44318	81.0
798.97589	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026H
PEPMASS=395.330466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0462; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026H
SCANS=719
ADDUCT=[M+H]+
EXACTMASS=394.323165838749
FORMULA=N/A
SPLASH=splash10-0002-3954000000-ad469762c087d37e1c6a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.7374	725.8
51.73758	1149.0
51.73775	1335.7
51.73793	1169.9
51.73811	732.6
53.06303	518.0
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53.0634	1354.2
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53.06376	563.9
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54.30867	1544.5
54.30886	1689.7
54.30904	1283.4
54.30923	623.7
55.0545	633.8
55.0547	1384.8
55.05489	2066.5
55.05508	2245.1
55.05528	1792.2
55.05547	1024.1
55.05566	401.5
57.06994	737.4
57.07014	2576.3
57.07035	4962.2
57.07055	7212.2
57.07076	6366.0
57.07096	3746.1
57.07117	1330.8
57.07137	597.4
59.41322	650.2
59.41343	1090.7
59.41365	1267.9
59.41387	1050.7
59.41409	575.4
59.52502	619.7
59.52524	1177.9
59.52546	1463.2
59.52567	1257.6
59.52589	709.0
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59.54441	1075.7
59.54463	1322.9
59.54485	1165.1
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66.75192	569.0
66.75218	8673.8
66.75244	16413.3
66.7527	20753.8
66.75296	15329.7
66.75322	8822.8
66.75348	3622.0
66.75374	1950.2
66.75399	1138.4
66.75425	1044.8
66.75451	751.6
67.05404	389.4
67.05431	1204.4
67.05457	2229.4
67.05482	2825.2
67.05508	2520.9
67.05534	1537.0
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69.03317	896.2
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69.03371	7492.6
69.03399	11718.1
69.03426	11754.9
69.03453	7432.9
69.03481	3285.2
69.03508	560.1
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69.06963	1209.6
69.0699	4635.5
69.07018	9319.6
69.07044	14093.3
69.07072	13069.4
69.07099	7849.1
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69.07153	268.7
71.04881	929.0
71.0491	2972.0
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71.04967	8858.4
71.04995	7910.8
71.05024	4636.7
71.05052	1534.2
71.0508	777.9
71.08547	771.6
71.08575	1724.4
71.08604	2357.4
71.08633	2174.1
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71.08689	485.3
75.04385	660.5
75.04416	1302.9
75.04447	1630.0
75.04478	1403.7
75.04509	794.6
76.41441	628.4
76.41473	1235.8
76.41505	1589.9
76.41537	1406.3
76.41568	810.7
79.05415	940.9
79.05448	1601.5
79.05482	1930.3
79.05515	1657.4
79.05549	963.3
81.06889	585.8
81.06923	2554.6
81.06957	8838.7
81.06992	17563.4
81.07027	26757.3
81.07062	26047.5
81.07096	16373.1
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81.07166	1423.5
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83.0853	4235.8
83.08566	7056.0
83.08601	8299.1
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89.05896	651.2
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89.68692	761.6
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93.06864	505.4
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93.0695	5523.4
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93.07077	8891.3
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100.83073	663.6
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105.14989	922.4
107.0832	593.3
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107.08425	5319.6
107.08477	14683.8
107.0853	24644.1
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107.08635	21521.0
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119.08625	13786.9
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121.10114	29184.2
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121.10367	1292.9
121.1043	219.4
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137.09404	1065.5
137.0948	1968.3
137.09557	2423.0
137.09633	2064.4
137.09709	1162.3
137.09785	359.8
137.12984	467.1
137.1306	2357.1
137.13136	5342.6
137.13213	8473.4
137.13289	8426.8
137.13364	5290.5
137.1344	2334.4
137.13516	740.2
137.88545	784.7
137.88622	1342.9
137.88699	1571.3
137.88776	1294.2
137.88852	710.4
139.78009	956.8
139.78088	1469.7
139.78166	1582.5
139.78246	1185.9
139.78323	550.5
141.73494	600.9
141.73573	1307.8
141.73654	1629.4
141.73734	1324.4
141.73814	680.1
143.08345	984.1
143.08426	1617.2
143.08507	1834.5
143.08588	1480.0
143.08669	803.0
145.09816	930.7
145.09898	4418.6
145.09981	9005.6
145.10065	13640.8
145.10147	12870.3
145.10229	8016.4
145.10313	3479.2
145.10396	727.4
147.11276	286.1
147.1136	1331.8
147.11446	4822.8
147.1153	11820.8
147.11615	19506.4
147.11699	22643.3
147.11784	15991.4
147.11868	8608.2
147.11954	2302.4
147.12038	76.7
149.12891	656.9
149.12978	3055.8
149.13063	9645.4
149.1315	16941.1
149.13237	22726.7
149.13322	18393.4
149.13409	10743.6
149.13496	3683.8
149.13582	431.4
151.10912	648.5
151.11	1727.7
151.11089	2857.0
151.11176	3277.7
151.11264	2668.6
151.11353	1487.2
151.11441	519.4
153.1246	655.6
153.1255	1287.4
153.1264	1711.5
153.12729	1619.7
153.12819	1044.7
155.00754	850.0
155.00845	1929.4
155.00935	2991.2
155.01027	3301.2
155.01118	2626.6
155.0121	1460.1
155.01302	522.0
157.09811	329.4
157.09904	1171.5
157.09998	2240.3
157.10092	2816.1
157.10185	2430.7
157.10278	1381.5
157.10371	456.4
159.11324	929.2
159.11418	3592.6
159.11514	9093.6
159.11609	15103.0
159.11705	18046.6
159.118	13095.9
159.11894	7223.8
159.1199	1968.0
161.12837	636.6
161.12935	2586.8
161.13031	8474.9
161.13129	15770.3
161.13226	22583.5
161.13322	20029.9
161.1342	12247.4
161.13516	5028.4
161.13614	1149.8
161.1371	71.9
163.10985	808.5
163.11084	1655.4
163.11182	2174.2
163.11281	1992.1
163.1138	1262.3
163.11479	519.9
163.1445	1051.3
163.14549	3848.3
163.14648	8341.6
163.14748	13281.9
163.14847	14011.7
163.14944	9233.2
163.15044	4569.8
163.15143	1033.1
164.04558	965.4
164.04659	1393.3
164.04758	1479.0
164.04857	1143.6
164.04956	594.6
171.11351	913.4
171.11458	3791.4
171.11563	6746.1
171.1167	8636.6
171.11775	6604.0
171.11882	3833.8
171.11987	956.3
173.1274	99.0
173.12848	1127.7
173.12956	4073.2
173.13065	10649.8
173.13173	17921.9
173.1328	21930.2
173.13388	16124.6
173.13496	8945.0
173.13605	2311.6
173.13713	25.1
175.14241	806.4
175.14351	1164.8
175.14461	3287.4
175.14571	10507.5
175.1468	19340.6
175.1479	27216.9
175.149	23221.1
175.1501	13778.9
175.1512	5053.7
175.1523	789.1
176.94809	678.9
176.9492	1181.5
176.95032	1419.6
176.95143	1242.9
176.95255	773.4
177.15912	200.3
177.16023	1498.5
177.16135	5248.6
177.16248	9135.7
177.16359	11705.5
177.1647	8789.4
177.16583	4909.5
177.16695	1373.0
177.16806	747.9
183.11444	718.4
183.11562	1495.6
183.11679	1867.7
183.11797	1549.5
183.11914	808.5
184.07014	738.0
184.07133	1558.4
184.07251	2036.3
184.0737	1771.7
184.07489	965.0
185.12769	452.8
185.12889	1225.0
185.13008	3821.9
185.13127	6655.7
185.13248	8482.4
185.13367	6263.0
185.13486	3366.6
185.13606	716.1
187.14268	96.9
187.14391	1785.6
187.14511	7065.0
187.14633	13709.5
187.14754	20259.2
187.14876	18711.9
187.14996	11663.9
187.15118	5197.5
187.1524	1233.5
187.15361	34.8
189.15897	893.3
189.1602	3025.8
189.16144	8474.6
189.16267	14358.4
189.16391	17829.6
189.16515	13262.6
189.16638	7378.8
189.1676	2138.4
189.16884	579.6
191.175	535.0
191.17625	1190.7
191.17751	1908.4
191.17876	2237.4
191.18001	1936.3
191.18127	1181.5
191.18253	408.9
197.1279	394.9
197.12921	1246.7
197.13052	3495.0
197.13184	5686.8
197.13315	5796.1
197.13446	3573.0
197.13577	1464.0
197.13708	541.8
198.14922	973.0
198.15054	1571.6
198.15187	1687.6
198.15318	1199.4
198.15451	486.9
199.14244	194.2
199.14377	1739.6
199.1451	5962.8
199.14644	10497.3
199.14777	13630.8
199.14909	10412.7
199.15044	5934.6
199.15176	1801.2
199.15309	301.5
201.15848	885.0
201.15984	3511.3
201.16118	9672.1
201.16254	16352.1
201.16389	20096.7
201.16524	14799.8
201.1666	8179.0
201.16795	2350.9
201.1693	402.7
203.17377	508.7
203.17514	2382.7
203.17651	7262.8
203.17789	12821.1
203.17926	17626.8
203.18063	14929.0
203.18201	8849.0
203.18338	3184.5
203.18475	149.2
205.15482	699.4
205.1562	1615.9
205.15761	2429.3
205.159	2553.9
205.16039	1898.5
205.16179	947.6
211.142	752.6
211.14345	1860.3
211.14491	5086.1
211.14636	8542.1
211.14783	10605.0
211.14928	8125.3
211.15073	4683.4
211.15219	1507.9
211.15364	628.8
213.15739	659.6
213.15887	1464.8
213.16035	5003.1
213.16182	9680.5
213.1633	14212.5
213.16478	12866.2
213.16626	7865.1
213.16772	3208.3
213.1692	850.3
215.17146	248.8
215.17297	1477.0
215.17447	6169.8
215.17596	19950.2
215.17746	36493.4
215.17896	51231.0
215.18045	44314.1
215.18195	26988.1
215.18344	10984.2
215.18494	2733.2
215.18645	375.9
217.15364	528.8
217.15517	1372.7
217.15668	2346.2
217.1582	2915.6
217.15971	2692.4
217.16124	1799.4
217.16275	808.2
217.18854	270.3
217.19005	1651.0
217.19157	5226.5
217.19308	9019.9
217.19461	11602.7
217.19612	8861.8
217.19763	5076.8
217.19916	1548.2
217.20067	226.1
221.28851	789.6
221.29007	1209.9
221.29164	1416.9
221.2932	1268.8
221.29475	826.1
225.15913	602.0
225.16074	1440.2
225.16234	2206.3
225.16394	2334.8
225.16554	1700.4
225.16714	788.0
227.17227	46.1
227.1739	1877.4
227.17552	7496.7
227.17715	14066.1
227.17877	20007.2
227.1804	17122.9
227.18202	10272.8
227.18365	3985.9
227.18527	947.5
229.18813	1323.3
229.18977	6420.7
229.19142	20015.9
229.19305	34753.5
229.1947	46129.5
229.19635	37217.8
229.198	22089.0
229.19965	8024.0
229.20129	1852.2
231.16914	953.2
231.17082	1979.6
231.17249	2890.5
231.17415	3081.9
231.17581	2384.9
231.17749	1259.6
231.17915	367.8
239.173	984.1
239.17476	2717.4
239.17651	5293.2
239.17827	7909.2
239.18002	7467.7
239.18178	4669.8
239.18353	2053.0
239.18529	708.4
241.18742	261.3
241.18921	2370.6
241.19098	7706.2
241.19276	13655.0
241.19453	18560.9
241.1963	15476.7
241.19809	9291.0
241.19986	3525.0
241.20164	687.5
243.20398	512.7
243.20578	1407.5
243.20758	2726.4
243.20938	5485.2
243.21117	5529.5
243.21297	3472.5
243.21477	1453.3
243.21657	522.9
245.18582	1129.2
245.18765	2151.8
245.18947	2649.1
245.19128	2196.2
245.19312	1150.0
251.17505	772.0
251.17694	1462.7
251.17883	1816.2
251.18071	1535.8
251.1826	798.3
253.18845	851.1
253.19035	3278.1
253.19226	6469.8
253.19418	9616.0
253.19609	8705.1
253.198	5268.5
253.19991	2105.6
253.20181	354.4
255.20294	516.8
255.20486	1530.2
255.2068	4391.5
255.20874	7018.6
255.21068	7686.3
255.2126	5174.3
255.21454	2532.2
255.21648	895.9
257.18481	436.3
257.18677	1251.9
257.18875	1907.3
257.1907	1931.9
257.19266	1343.3
257.19461	613.2
257.22003	902.9
257.22198	2327.9
257.22397	4508.1
257.22592	6492.7
257.22787	5474.2
257.22983	3164.0
257.23178	1063.3
259.20178	835.9
259.20377	1479.9
259.20575	1749.6
259.20773	1448.2
259.20972	798.0
265.19006	672.9
265.19211	1346.8
265.19415	1745.4
265.1962	1597.4
265.19824	1039.9
267.203	481.4
267.20508	2170.3
267.20715	5678.4
267.20923	9488.6
267.2113	11114.1
267.21338	7727.6
267.21545	3986.8
267.2175	725.3
269.21729	406.0
269.21936	1391.7
269.22147	4610.7
269.22354	8297.8
269.22565	11410.9
269.22775	9484.4
269.22983	5550.7
269.23193	1879.9
269.23404	215.9
271.19965	1173.5
271.20175	2551.1
271.20386	5442.9
271.20599	5714.6
271.2081	3725.6
271.21024	1584.9
271.21234	578.2
271.23352	735.5
271.23566	1876.6
271.23776	4679.3
271.23987	7717.9
271.242	8801.0
271.24411	6192.8
271.24625	3293.9
271.24835	1000.5
281.21738	490.1
281.21964	1719.9
281.22186	4379.4
281.22409	7347.9
281.22635	8822.3
281.22858	6326.1
281.2308	3334.4
281.23303	615.5
283.23456	893.3
283.23682	3196.7
283.23907	5442.0
283.24133	7119.6
283.24359	5646.7
283.24585	3178.2
283.24811	1245.5
283.25037	481.9
285.21408	1083.7
285.21637	2259.7
285.21866	3292.8
285.22095	3426.2
285.22324	2541.9
285.22549	1251.9
285.22778	300.3
285.25064	631.4
285.25293	1638.0
285.25522	2735.5
285.25751	3141.2
285.2598	2546.4
285.26205	1413.3
285.26434	469.1
293.22192	1009.6
293.2243	1923.8
293.22668	2361.0
293.2291	2006.0
293.23148	1167.3
295.23257	635.4
295.23495	2932.3
295.23737	6765.0
295.23978	10914.1
295.24219	11798.7
295.2446	7991.3
295.24701	4173.8
295.24942	1250.4
295.2518	737.0
297.25204	894.1
297.25449	1843.0
297.25693	2435.3
297.25934	2207.3
297.26178	1353.7
297.26422	485.5
299.2308	1016.3
299.23325	2147.0
299.23572	3079.0
299.23816	3138.4
299.24063	2300.4
299.24307	1171.8
299.26517	588.7
299.26764	1404.3
299.27008	2098.0
299.27255	2170.3
299.27499	1561.3
299.27747	702.4
307.23428	906.5
307.23685	2226.9
307.23941	5249.6
307.24194	5810.0
307.24451	3878.8
307.24707	1813.9
307.24963	744.2
309.2457	57.9
309.24829	1582.3
309.25085	5460.2
309.25345	9387.1
309.25601	11694.4
309.25861	8714.7
309.26117	4901.0
309.26376	1513.4
309.26636	627.3
309.88474	765.8
309.88733	1213.0
309.88992	1400.1
309.89249	1214.2
309.89508	758.8
311.26077	832.6
311.26337	2387.3
311.26596	8237.2
311.26859	18396.9
311.27118	29340.8
311.27377	31468.3
311.2764	20988.9
311.27899	10542.9
311.28162	2601.0
311.28421	211.8
313.2417	691.7
313.24432	3265.1
313.24695	9384.6
313.24957	16010.3
313.25223	19892.9
313.25485	14766.9
313.25748	8311.0
313.2601	2564.4
313.26273	490.0
321.24905	544.2
321.25177	1336.6
321.25452	2236.7
321.25723	2719.9
321.25998	2428.8
321.2627	1546.7
321.26544	641.7
325.24008	280.3
325.24286	1692.3
325.24564	6171.3
325.24844	11313.9
325.25122	15696.4
325.254	13019.7
325.25677	7706.9
325.25955	2821.0
325.26233	706.9
330.69968	635.6
330.70255	1171.7
330.70538	1456.6
330.70825	1281.8
330.71109	751.9
335.26749	822.0
335.27039	1557.0
335.27332	1877.6
335.27621	1548.9
335.27914	846.0
353.27786	809.4
353.28104	1428.1
353.28418	1664.0
353.28732	1337.7
353.29047	694.9
360.88474	934.6
360.888	1448.8
360.89124	1594.4
360.8945	1227.1
360.89774	606.8
377.3027	450.1
377.30618	2114.4
377.30966	8217.5
377.31314	22935.3
377.31662	38798.7
377.3201	48561.4
377.32358	36558.2
377.32706	20911.5
377.33054	6519.3
377.33398	1227.6
395.28384	1169.7
395.28757	2637.3
395.29129	3900.9
395.29501	3582.2
395.29874	2498.1
395.30246	99.2
395.30997	424.7
395.31369	2102.1
395.31744	9058.5
395.32117	32919.5
395.32489	65698.1
395.32861	99240.9
395.33234	93890.2
395.33606	59457.4
395.33981	27089.5
395.34354	8977.6
395.34726	5520.4
395.35092	5941.7
395.35468	4103.2
395.3584	1766.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026I
PEPMASS=395.330738
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0464; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026I
SCANS=720
ADDUCT=[M+H]+
EXACTMASS=394.323437576046
FORMULA=N/A
SPLASH=splash10-052b-2941000000-0f6f331541e2590f514f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05499	8090.5
55.31498	1167.0
57.07061	7336.7
67.05501	13180.3
69.07053	21511.8
71.04964	1245.9
71.0862	4598.0
75.64609	1025.4
79.05483	10431.5
81.07047	51441.4
82.77906	1080.7
83.08608	19972.1
85.06532	5819.9
85.1017	1135.3
91.05465	10141.4
93.0704	29831.3
95.08603	47238.4
97.10159	8892.2
105.07024	31869.8
107.0859	51098.2
109.10155	33827.0
111.11686	2622.1
113.09647	2773.7
117.07037	7391.0
119.08572	31564.4
121.10135	31135.3
123.08133	1246.5
123.11698	46872.6
125.09645	1692.5
125.13323	1265.7
129.07033	4720.2
131.0856	25916.7
133.10121	30620.3
135.11685	19831.7
135.12772	1988.0
137.05931	1011.7
137.13264	4230.8
141.0708	1263.0
141.12724	8699.2
142.0782	2175.9
142.62892	1134.3
143.08549	24179.5
145.10126	62456.1
147.08051	1175.1
147.11682	33633.7
147.1293	2226.8
149.1324	15604.8
151.14877	1778.1
155.08495	6309.7
156.09416	1223.8
157.1012	32614.4
159.11682	57056.6
161.09563	1404.3
161.13242	23409.1
163.1125	1297.1
163.14799	7850.4
167.08502	1252.3
169.10123	11455.0
171.11687	29903.1
173.13261	25883.3
175.14832	12577.3
177.1268	1280.8
177.16397	6594.9
179.14418	1771.1
181.10034	2164.7
182.10948	1139.1
183.11684	14971.7
184.12593	1528.0
185.13275	23546.0
187.14824	16015.1
189.16391	7424.3
191.18071	3323.8
193.15964	1390.5
195.11769	3989.5
196.12421	1546.5
197.13252	16680.2
198.14003	2364.9
199.14827	28695.8
201.16379	14851.3
203.17982	3826.8
209.13199	5598.3
211.14804	16416.2
213.16367	35398.3
213.18504	2395.8
215.1796	17461.5
217.196	2336.2
223.1246	1245.1
223.14656	5230.6
225.16322	16137.4
226.17093	1460.8
227.17912	26661.1
229.19579	4955.2
231.17473	2489.1
236.15898	1607.1
237.16391	4356.9
238.17197	1490.0
239.17911	14793.4
241.19547	12047.7
243.17754	1302.7
243.2114	2942.5
251.17972	13151.7
252.18742	3997.2
253.19478	49067.0
254.20358	5289.6
255.17879	1648.7
255.21004	14644.4
257.22678	3100.8
265.19485	5505.8
267.20981	10864.2
269.19064	6622.8
269.22693	16478.7
271.20517	8196.3
271.23746	1493.3
279.20944	6414.5
281.22565	10100.5
283.20825	1983.1
283.24274	8436.8
285.22333	1940.2
293.2258	8815.1
295.20898	1403.3
295.23984	5904.3
297.33432	1679.7
299.23807	2135.7
307.24237	6977.8
309.2587	2929.9
311.23782	4461.5
313.25345	1512.8
321.2579	5028.9
325.25186	2951.3
334.26523	2203.1
335.27252	2809.1
339.27203	2009.4
340.27328	1428.2
367.33752	3033.2
377.3201	43347.9
395.33218	89503.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026J
PEPMASS=395.330475
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0462; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026J
SCANS=721
ADDUCT=[M+H]+
EXACTMASS=394.323174640787
FORMULA=N/A
SPLASH=splash10-002b-3943000000-d45b986993a0c533b8f3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0547	5421.7
56.01832	1251.0
57.07032	4355.1
57.29319	1129.0
61.28807	1358.7
67.05452	5877.1
69.03378	5935.4
69.07019	12131.7
71.04938	2886.8
71.08582	2340.9
79.05437	5035.7
81.07002	26016.8
83.04922	1517.9
83.08567	8599.1
84.08041	1387.9
85.02863	2222.2
85.0648	4301.8
91.05418	4069.5
91.72908	1234.0
93.07001	11586.4
95.0489	2217.4
95.08556	22499.1
97.06477	8604.7
97.10114	9920.9
99.04414	2699.2
99.08032	4656.8
105.03381	2319.9
105.06982	10578.0
107.08546	20563.3
109.06461	4494.7
109.10113	18748.7
111.08028	3915.8
111.11684	2354.5
117.06948	2656.9
119.08565	10066.3
121.06497	1946.6
121.10122	15521.6
123.08028	2477.5
123.11665	16880.4
125.09608	36753.6
125.13273	2024.3
127.11135	5347.0
129.06992	4688.2
131.08568	9164.9
133.10109	14377.6
135.0806	1975.4
135.11662	10915.4
137.09612	4353.5
137.13226	4715.3
139.11186	2018.4
143.08519	8723.6
145.10136	17555.1
147.11679	15862.6
149.09578	3350.4
149.1326	9494.9
151.11185	1797.6
155.08562	4433.7
155.10684	3077.8
157.10104	14018.9
159.07962	2215.5
159.11684	19759.2
161.09467	1506.1
161.13219	11293.7
163.11238	3452.7
163.14778	5526.2
165.09128	1587.2
165.12741	3593.3
167.47426	1380.5
169.10126	6152.3
171.11661	10718.2
173.09569	1553.0
173.13235	12976.2
175.11014	2053.5
175.14798	6271.5
177.12721	2012.9
177.16328	4091.6
179.1058	1559.7
179.14343	1805.4
181.10191	1878.3
183.11642	4054.0
185.13216	10208.7
187.11037	1561.2
187.14798	8532.1
189.12704	2619.2
189.16376	3687.9
191.14377	1689.3
191.17871	2095.2
195.11581	2985.8
197.13242	8828.9
199.14822	8945.8
201.1635	5693.9
203.17894	3627.5
209.13315	5089.9
211.1478	13591.1
213.16331	10112.2
213.24429	1581.7
215.1795	5190.1
217.15849	1693.3
217.19518	1616.5
219.17465	2263.9
221.15294	2333.6
223.14871	2550.7
225.16328	3699.9
227.1794	5165.6
229.19475	2821.9
231.17371	2459.1
237.16348	4672.8
238.16782	1544.7
239.17905	5296.7
241.1956	2144.5
251.17944	5372.9
252.18645	3896.1
253.19554	16179.8
255.17429	5332.0
255.21072	9085.8
257.18881	1968.7
265.19601	2359.6
267.17572	1837.3
267.20996	1869.9
269.18973	11118.7
269.22595	6692.0
271.20517	37891.2
271.26846	1381.5
279.2092	3177.0
281.22574	3336.7
283.20584	7981.5
283.24176	4204.4
285.22253	1713.1
293.22598	3922.4
295.24091	2520.2
297.22171	7286.3
297.25278	2301.8
307.24164	2380.1
311.23697	7878.1
321.25919	1865.8
325.25275	5806.6
335.27481	1981.9
339.26721	4459.7
359.25964	2935.4
368.3334	1503.1
377.23245	2812.2
377.27982	4379.8
377.32016	24947.7
385.74655	1580.1
395.19931	3289.3
395.24063	24259.5
395.29077	16012.3
395.33084	72942.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026K
PEPMASS=395.330491
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0462; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026K
SCANS=722
ADDUCT=[M+H]+
EXACTMASS=394.32319052631
FORMULA=N/A
SPLASH=splash10-006t-3976000000-49e4a7fcf9dbdda0a652
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.8113	1411.2
53.63564	1266.6
54.70959	1739.8
55.05467	19130.8
57.03378	2250.8
57.07033	18683.5
58.76402	1368.1
67.05112	1413.0
67.05449	26234.6
69.0338	12048.2
69.07012	57099.5
71.04953	8933.7
71.08577	10769.0
74.81947	1757.6
79.05439	18423.1
81.06993	122053.2
81.13436	2029.9
81.13834	2268.5
83.04893	6568.3
83.08559	51145.2
85.06474	11369.0
85.10118	14927.0
91.05421	16490.6
91.08018	1655.6
93.06979	49617.1
95.04879	4257.6
95.08543	94592.1
95.28642	1662.3
97.0647	63652.7
97.10103	26336.4
97.11052	1685.1
99.04354	7371.4
99.08022	8788.2
101.05981	2700.6
105.06312	2646.7
105.06978	39550.4
107.08541	116684.8
109.06474	10144.5
109.10103	82610.9
111.0435	2084.7
111.08049	8375.9
111.08712	1774.3
111.11633	5571.4
113.05957	4103.9
114.0628	3201.3
115.06302	1920.9
117.06956	10439.7
119.07761	3118.0
119.0854	47269.2
121.06474	2767.8
121.10102	67501.2
123.08062	11132.2
123.11666	108388.9
125.05958	3036.5
125.09596	76118.8
125.13171	3510.9
127.07524	3174.1
127.11161	19565.6
129.06931	7038.6
129.13689	1776.9
131.08525	38092.5
133.10101	69758.5
133.11111	3820.8
135.07973	5187.2
135.1167	46194.7
137.09607	8557.1
137.13234	23333.7
139.11096	2815.3
141.06921	3715.2
141.09109	2410.0
141.12735	2402.0
142.077	1837.3
143.08527	34968.5
143.10518	1647.0
145.10101	77115.9
147.08011	2329.3
147.11664	75232.5
149.09586	5038.7
149.13234	39961.1
151.11143	14823.6
151.14761	6408.8
152.58656	1714.2
153.09035	3144.2
155.08505	13544.1
155.10643	6655.0
157.10101	49131.6
159.11671	98610.8
160.21503	1683.9
161.09569	6463.6
161.13228	49736.1
163.11156	12497.1
163.14801	28052.5
165.09103	2036.8
165.12758	9183.5
165.16342	3624.8
167.08482	1875.8
169.10088	21867.2
169.12199	2088.8
171.11655	41974.0
173.09697	2953.1
173.13226	54373.6
175.09703	2942.1
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175.14799	34134.4
177.12733	10327.0
177.16333	26113.4
179.1055	3631.8
179.14288	2075.5
181.10104	2652.7
183.11674	28957.6
184.12402	2466.2
185.13222	51149.8
187.11137	3560.5
187.14796	51696.0
189.12668	5586.0
189.16336	29851.0
191.14265	8183.6
191.17918	10069.1
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193.1579	5208.8
195.11665	8994.5
195.13615	2748.2
197.13235	26920.7
199.14778	55215.6
201.12648	1899.5
201.16356	34258.4
203.14282	4396.3
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205.12175	2499.2
205.15825	3588.2
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207.13722	4617.5
209.13181	17498.4
209.15253	4354.1
211.14803	34958.9
212.15413	1994.5
213.16351	56843.8
215.14291	5040.9
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221.15302	3993.0
223.14825	13776.1
225.16376	26108.8
227.14281	2595.9
227.17912	30154.0
229.15839	5183.4
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231.17378	12606.5
231.21054	6974.1
233.1893	3012.0
235.14806	3099.7
235.16919	6439.1
237.16406	11589.5
238.17079	2485.6
239.17952	21029.8
241.19524	16873.0
243.17401	7063.5
243.2106	12357.7
245.19005	7006.8
245.22586	3953.8
247.16953	3381.6
251.14047	2017.3
251.17896	26631.9
252.18704	11392.8
253.1949	77385.8
255.17447	9336.2
255.20967	13747.8
257.18973	18482.2
257.22577	6040.2
259.20514	8990.7
259.23795	2783.4
265.19626	21795.5
267.21017	22075.2
269.18988	30373.1
269.22586	35273.0
270.19775	3356.9
271.20535	405939.1
272.21072	2766.8
273.21964	3959.5
277.2178	2662.1
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279.20963	22565.5
281.22577	10624.8
283.20541	79971.3
283.24146	32012.8
284.21017	3224.7
285.18936	3271.1
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287.20374	2111.9
287.23679	2634.0
293.22626	32820.9
295.20648	3784.4
295.24124	15836.4
296.21136	2761.8
297.22119	53670.8
297.25754	14590.5
299.20279	3534.5
299.23703	11732.7
299.2695	2976.4
301.21649	2800.1
301.25076	1866.1
307.24142	18675.3
309.22177	3179.8
309.25696	5850.4
311.23682	87825.8
311.27078	5436.4
313.21594	5388.0
313.25253	6582.3
321.22263	3488.0
321.25687	20750.2
325.21396	2882.2
325.25223	55277.5
335.27222	12038.3
337.25171	2190.8
337.28949	4706.0
339.23251	3076.6
339.26779	60506.9
341.24753	2985.0
349.28845	3938.3
353.28455	13536.8
359.2193	2337.5
359.26364	6078.4
367.29764	4960.1
377.28238	13302.6
377.32034	244062.0
378.32349	4175.1
389.10562	1849.8
395.24704	25507.3
395.33176	669570.8
396.25323	2669.1
396.33688	8072.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026L
PEPMASS=395.330416
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0461; sirius atomic difference: 4H, 2N, -1O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026L
SCANS=723
ADDUCT=[M+H]+
EXACTMASS=394.32311576
FORMULA=N/A
SPLASH=splash10-0002-1449000000-9c9e96ff9fbad463b54b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08484	94.0
86.09631	35.0
87.04214	31.0
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110.10641	31.0
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121.09932	21.0
125.13154	290.0
126.13445	42.0
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133.0795	17.0
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134.10327	22.0
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143.08208	53.0
145.09944	27.0
147.12077	21.0
149.13602	38.0
151.98669	41.0
157.09805	31.0
158.10672	23.0
159.11699	55.0
163.1467	34.0
165.07114	22.0
168.09599	20.0
169.10098	23.0
170.10515	16.0
171.11708	17.0
173.12668	20.0
176.11562	31.0
183.11353	24.0
185.13261	47.0
191.07814	22.0
194.10902	48.0
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201.1216	24.0
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212.14688	40.0
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220.12302	27.0
221.13194	18.0
223.10274	17.0
225.16132	43.0
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237.15602	17.0
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270.19635	27.0
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279.21893	20.0
283.23795	28.0
293.20181	20.0
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294.23447	20.0
297.25394	33.0
307.23923	24.0
308.24951	75.0
311.23553	165.0
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320.26715	34.0
325.2529	58.0
327.25891	19.0
332.37601	28.0
335.22894	34.0
338.37503	21.0
346.11081	32.0
353.35654	23.0
375.31104	93.0
377.07742	20.0
377.31833	249.0
378.33041	117.0
379.29129	21.0
393.21722	36.0
393.3028	64.0
394.31647	44.0
395.17383	26.0
395.20667	17.0
395.33121	1184.0
396.18204	19.0
396.33353	263.0
397.27673	42.0
397.34326	25.0
398.35992	37.0
410.13367	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026M
PEPMASS=395.331146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0468; sirius atomic difference: 4H, 2N, -1O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026M
SCANS=724
ADDUCT=[M+H]+
EXACTMASS=394.323846240234
FORMULA=N/A
SPLASH=splash10-0005-0239000000-5310d1a640609e19fc2b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
163.11214	112.0
165.09381	65.0
165.16699	63.0
169.08333	84.0
171.11905	49.0
173.10251	55.0
175.11177	65.0
175.14719	77.0
177.10547	54.0
177.12808	91.0
177.16666	74.0
179.10838	79.0
179.18121	113.0
181.09103	69.0
183.09882	48.0
185.13457	90.0
187.14517	57.0
191.1799	143.0
192.18492	152.0
192.52902	54.0
193.198	92.0
194.20207	57.0
195.12364	1452.0
195.17532	65.0
196.02174	52.0
196.12508	623.0
197.12689	260.0
199.14842	184.0
201.12434	59.0
201.16254	64.0
202.13406	57.0
203.11266	49.0
203.14041	59.0
207.14166	51.0
207.17438	49.0
209.07672	63.0
209.13403	61.0
211.14693	225.0
213.16493	46.0
215.14307	81.0
217.1575	119.0
221.13974	47.0
222.12209	55.0
223.14676	83.0
225.17671	51.0
229.15704	116.0
230.16275	54.0
231.14357	54.0
231.17606	56.0
233.21779	47.0
237.15018	63.0
239.14514	53.0
241.16162	109.0
243.20753	58.0
250.16887	61.0
251.18037	570.0
253.19688	440.0
254.19629	123.0
261.18112	55.0
261.26108	53.0
269.18866	356.0
269.2243	56.0
270.19229	108.0
271.2074	327.0
272.20721	140.0
275.27328	46.0
277.17496	49.0
279.16208	50.0
279.22437	126.0
283.24432	100.0
293.2294	194.0
297.25616	47.0
307.24496	78.0
308.24493	114.0
309.24634	52.0
311.23813	609.0
312.2395	149.0
325.25232	165.0
329.32193	52.0
335.27289	86.0
351.33026	74.0
361.31415	128.0
375.29938	84.0
377.3205	606.0
378.3215	198.0
379.29721	63.0
379.32458	165.0
380.35223	165.0
392.33389	112.0
393.14316	60.0
393.22333	145.0
393.31171	182.0
393.36557	3725.0
394.32324	49.0
394.36856	1571.0
395.1597	46.0
395.20099	85.0
395.28812	101.0
395.32883	1843.0
395.36215	1375.0
396.33337	663.0
396.36957	349.0
397.18335	122.0
397.29037	81.0
397.33936	237.0
397.36554	130.0
398.34961	76.0
399.2822	54.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026N
PEPMASS=395.330658
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0464; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026N
SCANS=725
ADDUCT=[M+H]+
EXACTMASS=394.323357958984
FORMULA=N/A
SPLASH=splash10-0002-2988000000-af6e43139e248224cbe8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0543	699.4
55.0545	1555.6
55.05469	2467.2
55.05489	2872.9
55.05508	2437.4
55.05527	1429.4
55.05547	531.0
57.06984	691.4
57.07004	1790.1
57.07025	5116.8
57.07045	8885.7
57.07066	11847.7
57.07086	9614.0
57.07106	5607.4
57.07127	1622.3
62.73992	923.3
62.74015	1381.8
62.74039	1485.7
62.74062	1206.1
62.74086	741.3
65.4452	997.6
65.44545	1527.4
65.4457	1751.2
65.44595	1520.6
65.44621	967.3
67.05378	741.4
67.05404	1530.4
67.0543	4648.9
67.05456	8050.3
67.05482	10176.5
67.05508	7684.4
67.05534	4333.3
67.0556	1130.9
67.05586	715.8
68.8661	918.2
68.86637	1311.9
68.86665	1408.8
68.86691	1170.1
68.86719	736.7
69.06908	801.3
69.06935	2068.1
69.06963	6601.7
69.06989	20094.3
69.07017	35962.4
69.07044	49613.9
69.07071	41468.8
69.07098	24663.7
69.07126	8855.8
69.07153	1650.0
69.0718	256.9
71.08518	966.8
71.08546	3435.5
71.08575	5986.4
71.08604	7864.8
71.08632	6206.0
71.0866	3584.6
71.08689	1012.9
71.60395	883.6
71.60423	1325.3
71.60452	1447.1
71.60481	1154.1
71.60509	616.2
72.06773	668.4
72.06802	1146.4
72.06831	1387.7
72.0686	1225.9
72.06889	749.5
79.05381	686.4
79.05415	1222.9
79.05448	1434.5
79.05481	1152.1
79.05515	573.3
81.06886	986.6
81.06921	3513.2
81.06956	11865.3
81.06991	23399.2
81.07025	35263.5
81.07059	33629.3
81.07095	21087.8
81.07129	9474.0
81.07163	2076.9
81.07198	213.5
83.08462	653.2
83.08498	2742.0
83.08534	8319.4
83.0857	14367.5
83.08606	18448.2
83.08642	14024.1
83.08678	7975.4
83.08714	2271.4
83.08749	317.8
85.06396	495.5
85.06434	1264.0
85.06471	2416.1
85.06508	3273.1
85.06545	3202.8
85.06583	2232.9
85.0662	1035.1
85.10081	926.3
85.10119	1517.4
85.10156	1667.4
85.10194	1232.3
85.1023	520.4
87.10376	705.4
87.10415	1260.8
87.10453	1491.8
87.10492	1240.6
87.10531	700.7
90.84412	762.4
90.84453	1298.7
90.84494	1507.6
90.84535	1273.4
90.84576	761.9
92.17899	672.1
92.17941	1186.5
92.17982	1379.6
92.18024	1136.2
92.18066	641.7
93.06863	776.5
93.06905	2494.0
93.06947	7215.0
93.0699	12396.7
93.07033	15976.4
93.07076	12211.7
93.07118	6919.8
93.0716	1946.3
93.07203	142.5
95.08394	1060.3
95.08438	4071.7
95.08482	14443.6
95.08526	29015.5
95.08569	44261.9
95.08614	43194.8
95.08658	27491.5
95.08701	12795.5
95.08746	3069.0
95.0879	440.5
97.06422	871.9
97.06467	1447.5
97.06512	1670.0
97.06558	1383.8
97.06603	774.4
97.09975	633.0
97.1002	1469.0
97.10065	4713.4
97.10111	8485.3
97.10156	11502.9
97.10202	9102.0
97.10247	5141.7
97.10293	1323.3
105.06812	328.7
105.06863	2039.8
105.06915	6190.6
105.06966	10595.7
105.07017	13483.4
105.07068	10307.9
105.07119	5898.2
105.0717	1761.5
105.07221	65.1
107.0833	125.4
107.08382	1275.6
107.08434	4986.0
107.08487	13452.3
107.0854	22753.3
107.08592	28031.3
107.08645	20758.3
107.08698	11635.2
107.0875	3342.9
107.08803	706.8
109.09792	462.4
109.09846	1406.5
109.099	2095.0
109.09954	5899.5
109.10008	19668.5
109.10062	40913.8
109.10117	63620.1
109.10171	64477.8
109.10224	41715.3
109.10278	20183.0
109.10332	5225.3
109.10387	1162.3
109.10441	916.5
111.0794	870.9
111.07995	1591.6
111.08051	1944.4
111.08106	1636.3
111.08162	883.2
111.11504	536.2
111.11559	2617.1
111.11614	6883.4
111.1167	11574.3
111.11726	13723.8
111.11781	9781.2
111.11837	5281.1
111.11892	1336.5
111.11948	44.6
111.68209	681.5
111.68265	1220.6
111.68321	1505.5
111.68377	1334.8
111.68433	819.2
114.78849	949.8
114.78908	1420.0
114.78966	1548.2
114.79025	1288.4
114.79082	806.6
119.08312	206.7
119.08374	1731.3
119.08436	6039.6
119.08498	11297.1
119.08559	16119.1
119.0862	13929.1
119.08682	8311.0
119.08744	3169.8
119.08806	626.4
121.09859	760.7
121.09922	3157.1
121.09985	11065.3
121.10049	21823.3
121.10111	32684.0
121.10175	30490.5
121.10238	18918.0
121.10301	8265.2
121.10365	1917.5
121.10428	455.5
123.1144	1001.4
123.11504	3855.2
123.11569	11509.1
123.11634	19625.6
123.11699	25303.3
123.11764	19592.0
123.11828	11360.7
123.11893	3628.9
123.11958	628.8
124.76945	653.4
124.77011	1119.0
124.77077	1336.3
124.77143	1125.6
124.77209	613.9
125.09465	676.4
125.09531	1354.5
125.09598	1682.3
125.09664	1414.6
125.09731	762.7
128.9502	558.7
128.9509	1148.9
128.95158	1416.6
128.95229	1163.6
128.95299	588.9
131.08279	503.7
131.08351	1154.2
131.08423	3752.5
131.08493	6581.6
131.08565	7977.2
131.08636	5588.3
131.08707	2859.0
131.08778	988.8
133.09822	726.8
133.09895	2798.4
133.09969	8886.0
133.10042	15647.2
133.10114	20926.6
133.10187	16733.0
133.1026	9703.6
133.10333	3117.8
133.10405	387.4
135.1134	485.4
135.11414	2074.7
135.11488	7695.7
135.11563	16068.0
135.11638	24995.8
135.11713	25259.0
135.11787	16377.4
135.11861	7997.0
135.11935	2092.2
135.1201	251.3
136.28828	657.3
136.28905	1187.6
136.28979	1414.3
136.29056	1170.4
136.29131	635.6
137.09404	849.7
137.09479	1928.6
137.09555	2709.6
137.09631	2598.6
137.09708	1695.4
137.09784	683.7
137.12917	412.1
137.12993	2375.9
137.13069	8754.8
137.13145	17071.7
137.13222	25348.3
137.13298	23235.9
137.13374	14285.0
137.13451	5951.9
137.13527	1197.5
137.13602	239.8
139.10997	703.7
139.11075	1352.7
139.11153	1757.3
139.1123	1660.6
139.11308	1137.4
139.11386	523.8
139.5507	570.5
139.55148	1103.7
139.55228	1390.0
139.55305	1228.1
139.55383	728.7
143.08263	471.5
143.08344	1237.4
143.08424	2463.1
143.08505	3326.1
143.08586	3162.9
143.08669	2098.6
143.08749	917.6
145.09753	991.0
145.09836	2471.3
145.0992	7658.1
145.10002	15027.9
145.10085	22364.7
145.10168	21009.2
145.10251	13007.4
145.10333	5589.0
145.10417	997.2
147.11345	1083.9
147.1143	4876.6
147.11514	12564.6
147.116	20842.2
147.11684	24160.8
147.11768	17079.6
147.11853	9226.2
147.11937	2797.9
147.12022	769.2
149.09428	855.5
149.09515	1450.6
149.09602	1646.0
149.09688	1262.2
149.09775	582.3
149.12889	901.3
149.12976	4067.3
149.13062	13323.3
149.13148	23815.4
149.13234	32348.0
149.13321	26275.4
149.13408	15558.3
149.13493	5487.1
149.1358	1297.3
149.13666	585.5
151.08444	897.2
151.08531	1365.5
151.0862	1444.9
151.08708	1149.1
151.08797	706.4
151.14523	572.7
151.14612	1429.8
151.147	2333.9
151.14787	2699.3
151.14876	2233.8
151.14964	1258.9
151.15053	398.1
155.08261	463.8
155.08353	1307.2
155.08444	2253.7
155.08536	2684.6
155.08627	2269.8
155.08719	1323.3
155.0881	495.4
157.09721	191.9
157.09814	1424.4
157.09909	5212.0
157.10002	9602.2
157.10095	13407.4
157.10188	11147.8
157.10281	6522.8
157.10376	2195.7
157.10469	306.0
159.11211	316.3
159.11307	1430.1
159.11401	5848.8
159.11496	15218.4
159.11592	25249.7
159.11687	29733.9
159.11781	21315.6
159.11877	11663.9
159.11972	3481.4
159.12068	822.5
161.12817	299.8
161.12914	2260.2
161.13011	8458.0
161.13107	16102.7
161.13205	23090.7
161.13303	20202.1
161.13399	12388.2
161.13496	5218.8
161.13593	1533.8
161.1369	400.5
163.14334	500.2
163.14433	1749.9
163.14532	7454.9
163.1463	17095.2
163.14729	27477.8
163.14828	29262.4
163.14928	19518.8
163.15025	9869.9
163.15125	2833.0
163.15224	769.4
165.12523	1146.3
165.12624	1821.4
165.12724	1982.8
165.12825	1488.4
165.12926	698.0
169.09737	700.7
169.0984	1817.7
169.09944	4363.1
169.10049	6672.0
169.10153	6412.5
169.10257	4001.4
169.10362	1541.7
169.10466	526.3
171.11263	638.8
171.11369	2563.0
171.11475	7590.5
171.11581	13034.5
171.11687	16528.7
171.11794	12405.5
171.119	6909.6
171.12006	1839.5
171.12112	204.1
173.12704	713.6
173.12813	2648.0
173.1292	11214.3
173.13028	33315.3
173.13136	56774.1
173.13245	71666.2
173.13353	54132.4
173.1346	31135.0
173.13568	9996.7
173.13676	2529.7
173.13785	793.0
175.10818	392.9
175.10928	1155.2
175.11038	2035.2
175.11148	2444.1
175.11258	2052.6
175.11368	1154.7
175.11478	356.2
175.14424	839.1
175.14534	4598.3
175.14644	9482.3
175.14754	14384.3
175.14864	13466.9
175.14973	8489.6
175.15083	3879.0
175.15193	1137.5
175.15303	885.4
176.04723	703.3
176.04834	1246.3
176.04944	1569.9
176.05055	1438.6
176.05167	901.8
177.12459	983.3
177.12572	1942.1
177.12683	2540.6
177.12794	2320.1
177.12907	1454.5
177.13019	585.0
177.15921	384.2
177.16032	1940.3
177.16145	6099.1
177.16257	10569.1
177.16368	13552.2
177.16481	10287.6
177.16592	5874.1
177.16704	1849.0
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183.11325	614.7
183.11443	1755.7
183.1156	4194.5
183.11678	5771.0
183.11795	4603.7
183.11913	2238.2
183.1203	946.1
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185.12878	2939.4
185.12999	8830.6
185.13118	15052.7
185.13237	18760.5
185.13358	13927.7
185.13477	7816.8
185.13596	2344.9
185.13716	448.7
187.14287	799.8
187.14409	1695.3
187.14529	5274.0
187.14651	10325.5
187.14772	15468.2
187.14894	14550.0
187.15016	9002.2
187.15137	3952.9
187.15259	782.3
189.12424	575.2
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189.16249	5118.1
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189.16618	2913.3
189.16742	874.0
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191.14114	3833.8
191.1424	5681.3
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191.1449	2287.0
191.14615	1016.1
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191.17624	1542.3
191.17749	2609.1
191.17874	3140.9
191.17999	2700.1
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191.18251	507.9
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195.11523	2170.2
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195.11911	1716.0
195.12041	657.3
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197.1292	2061.3
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197.13313	7049.4
197.13445	4570.5
197.13576	1618.0
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199.14389	2233.2
199.14523	6878.9
199.14656	11971.4
199.14789	15796.7
199.14923	12539.3
199.15056	7365.2
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199.15323	575.2
201.15834	880.2
201.1597	4183.0
201.16106	12454.1
201.1624	21233.5
201.16376	26646.6
201.16512	19891.6
201.16646	11238.2
201.16782	3355.6
201.16917	530.0
203.14049	1013.5
203.14186	1566.6
203.14323	1647.1
203.14461	1208.5
203.14598	565.9
203.17482	186.9
203.17619	2308.8
203.17757	5146.8
203.17894	8033.8
203.18031	7463.2
203.18169	4529.6
203.18306	1818.9
203.18443	532.7
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209.13084	2842.5
209.13228	3332.3
209.13371	2926.6
209.13515	1928.3
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211.14201	324.5
211.14346	1573.6
211.14491	5806.3
211.14638	10869.4
211.14783	15313.6
211.14928	13023.4
211.15074	7768.0
211.15219	2917.7
211.15364	501.8
211.77057	932.5
211.77202	1535.7
211.77348	1695.1
211.77495	1325.4
211.77641	711.0
213.1557	602.3
213.15718	1384.5
213.15866	5543.3
213.16014	19224.8
213.16161	37224.0
213.16309	55019.5
213.16457	50938.5
213.16603	31825.9
213.16751	14182.8
213.16899	3781.4
213.17047	928.0
215.17299	591.2
215.17448	2645.0
215.17598	9046.2
215.17749	16850.1
215.17899	24168.8
215.18048	21413.6
215.18198	13013.8
215.18347	5375.1
215.18497	1015.6
215.91739	594.7
215.9189	1168.1
215.92039	1521.9
215.92191	1412.3
215.92342	910.1
217.15363	339.4
217.15514	1145.5
217.15666	2152.3
217.15817	2688.9
217.1597	2353.6
217.16121	1421.9
217.16273	532.4
217.19006	1127.0
217.19157	2825.1
217.1931	5198.7
217.19461	7145.9
217.19614	5814.9
217.19765	3387.9
217.19917	1096.3
223.14243	589.2
223.14401	1466.3
223.1456	2727.0
223.14717	3593.4
223.14876	3435.2
223.15033	2367.1
223.15192	1115.1
225.15746	725.0
225.15906	3292.2
225.16066	8129.1
225.16226	13353.2
225.16386	15270.5
225.16547	10766.6
225.16707	5796.8
225.16867	1651.1
225.17027	24.2
227.17235	642.0
227.17398	3325.1
227.1756	11457.2
227.17723	20901.7
227.17885	29227.9
227.18047	24983.1
227.1821	15072.7
227.18372	6007.7
227.18535	1395.8
227.18697	121.3
229.15195	474.3
229.15359	1217.5
229.15524	3979.9
229.15689	6967.0
229.15854	9130.8
229.16017	7288.9
229.16182	4336.5
229.16347	1482.3
229.16512	629.9
229.18967	1312.7
229.19131	4944.4
229.19296	9071.0
229.1946	12563.9
229.19624	10607.6
229.19789	6385.4
229.19954	2466.0
229.20119	591.2
231.16913	894.6
231.17079	2824.5
231.17247	5074.6
231.17413	6799.4
231.1758	5466.6
231.17746	3126.8
231.17914	1111.9
231.20747	663.2
231.20915	1308.4
231.21082	1560.5
231.21248	1219.7
231.21414	588.1
236.21303	986.9
236.21475	1625.1
236.21648	1919.2
236.2182	1578.7
236.21992	813.8
237.15948	949.6
237.16121	1785.0
237.16295	2281.4
237.16467	2094.2
237.16641	1379.7
237.16814	599.9
239.17145	558.7
239.1732	2138.5
239.17496	7226.0
239.17671	15063.8
239.17847	23438.0
239.18022	23868.1
239.18198	15449.0
239.18373	7424.8
239.18549	1726.7
239.18724	148.2
241.18727	256.4
241.18906	2353.5
241.19083	8730.6
241.1926	16438.2
241.19438	23470.9
241.19615	20506.2
241.19794	12498.0
241.19971	5140.8
241.20149	1330.2
241.20326	276.1
243.16798	385.1
243.16978	2720.8
243.17159	5924.4
243.17339	9299.0
243.17517	9096.6
243.17697	5771.0
243.17877	2613.7
243.18057	781.1
243.20396	735.6
243.20575	1716.9
243.20755	4491.6
243.20935	7470.0
243.21115	8082.8
243.21295	5376.6
243.21475	2648.2
243.21655	793.0
245.18399	603.8
245.18581	2930.1
245.18762	6231.8
245.18945	9485.3
245.19127	8645.8
245.19308	5283.7
245.19492	2225.8
245.19673	700.5
251.17314	667.0
251.17503	1837.6
251.17693	4253.3
251.1788	6203.6
251.18069	5294.8
251.18259	3050.5
251.18448	1008.9
253.18829	1418.6
253.1902	6086.0
253.19211	12188.3
253.19402	18277.0
253.19594	17049.6
253.19785	10699.1
253.19975	4770.5
253.20166	1353.7
253.20358	445.6
255.20078	312.9
255.2027	1353.5
255.20464	6287.6
255.20657	18107.7
255.20851	30660.0
255.21043	37619.8
255.21237	27770.8
255.21431	15619.9
255.21625	5039.3
255.21817	1268.5
255.22011	51.1
257.18231	813.9
257.18427	4553.6
257.18622	9465.4
257.18817	14615.3
257.19012	14443.8
257.19208	9435.7
257.19403	4734.5
257.19598	1508.7
257.19797	729.8
257.21957	950.1
257.22156	4041.9
257.22351	7576.2
257.22546	10620.3
257.22742	8889.7
257.22937	5225.5
257.23132	1941.9
257.23328	723.4
259.19788	331.2
259.19983	1937.2
259.20181	5362.8
259.2038	9051.5
259.20578	10472.9
259.20776	7176.4
259.20975	3615.1
259.21173	782.0
263.5752	837.1
263.57724	1296.2
263.57925	1543.7
263.5813	1426.0
263.58331	984.8
265.18799	1081.1
265.19003	4721.4
265.19208	9269.0
265.19412	13592.4
265.19617	12105.8
265.19821	7272.7
265.20026	2857.4
265.2023	462.6
266.1951	296.4
266.19714	1738.4
266.19922	5298.9
266.20126	9148.3
266.20334	11407.8
266.20538	8283.1
266.20746	4384.4
266.2095	902.8
267.20047	283.7
267.20255	1341.1
267.20462	5858.8
267.2067	14997.2
267.20877	24839.5
267.21085	28720.2
267.21289	20292.4
267.21497	10902.1
267.21704	3190.1
267.21912	809.8
269.18369	1007.0
269.18579	2228.0
269.1879	3338.7
269.18997	3554.2
269.19208	2731.8
269.19415	1485.5
269.19626	567.6
269.21722	622.7
269.21933	3060.3
269.22141	10170.5
269.22351	18318.2
269.22562	25416.3
269.22769	21498.4
269.2298	12833.4
269.2319	4925.6
269.23398	955.8
271.19714	563.9
271.19928	4084.7
271.20139	10253.8
271.20349	16957.4
271.20563	18588.6
271.20773	12607.7
271.20987	6513.9
271.21198	1987.6
271.21408	827.2
273.21469	791.0
273.21683	1864.3
273.21896	2964.0
273.22113	3385.7
273.22327	2807.7
273.2254	1633.9
273.22754	617.3
279.20398	957.7
279.20618	2292.3
279.2084	5003.9
279.2106	6010.0
279.21283	4237.7
279.21503	1866.6
279.21725	709.3
281.21738	493.6
281.2196	1346.3
281.22183	3689.9
281.22406	6328.8
281.22632	7753.1
281.22855	5736.4
281.23077	3193.7
281.23303	1080.3
283.1958	34.6
283.19806	1720.0
283.20032	6755.5
283.20258	12330.4
283.20483	16903.1
283.20709	13730.3
283.20935	8077.9
283.21161	2857.0
283.21387	751.1
283.23453	865.7
283.23679	3775.4
283.23904	7072.4
283.2413	9620.2
283.24356	7649.0
283.24582	4360.3
283.24808	1174.3
284.20694	635.5
284.2092	1469.9
284.21149	2256.9
284.21375	2490.8
284.21603	1992.7
284.21829	1097.9
285.21198	813.5
285.21426	3768.3
285.21655	11143.3
285.21884	19076.3
285.22113	24113.6
285.22342	18154.4
285.22568	10250.0
285.22797	2889.5
285.23026	226.4
285.25061	597.2
285.2529	1679.6
285.25519	2784.7
285.25748	3132.6
285.25977	2486.3
285.26205	1347.2
285.26434	436.9
287.23059	1150.5
287.23288	2135.8
287.2352	2669.0
287.23752	2359.7
287.23981	1459.9
287.24213	565.5
293.21954	786.0
293.22192	1785.9
293.2243	2705.6
293.22668	2900.7
293.22906	2204.9
293.23145	1105.7
295.23288	208.9
295.23529	2031.7
295.2377	5917.9
295.24011	10194.0
295.24249	11962.0
295.2449	8278.9
295.24731	4263.4
295.24973	951.0
297.21082	592.5
297.21323	2757.4
297.21567	9449.5
297.21811	17097.4
297.22052	23517.6
297.22296	19233.6
297.22537	11260.8
297.22781	3868.8
297.23026	773.0
297.2496	774.9
297.25204	2207.1
297.25446	4739.0
297.2569	7268.7
297.25934	6398.4
297.26175	3737.3
297.26419	1349.4
297.26663	473.3
299.22833	807.3
299.23077	3382.7
299.23325	6897.3
299.23569	10298.9
299.23816	9494.1
299.2406	5846.7
299.24307	2447.7
299.24551	461.2
301.2467	887.9
301.24918	1868.6
301.25168	2499.2
301.25415	2307.6
301.25662	1441.9
301.25909	529.4
307.23428	1219.6
307.23682	3671.4
307.23938	6311.3
307.24194	7355.8
307.24448	5134.8
307.24704	2719.2
307.2496	898.1
311.22644	529.5
311.22903	3352.2
311.23166	8315.1
311.23425	13694.5
311.23685	15074.6
311.23947	10246.1
311.24207	5330.0
311.24466	1445.4
311.24728	258.5
313.24237	786.7
313.245	2324.9
313.24762	5822.7
313.25024	9708.1
313.25287	11420.6
313.25549	8076.5
313.25815	4251.7
313.26077	930.8
321.24628	547.7
321.24902	1649.8
321.25174	4513.8
321.25449	7703.3
321.2572	9075.8
321.25995	6326.2
321.26266	3232.1
321.26541	659.5
323.26575	437.4
323.26849	1263.4
323.27124	1951.6
323.27402	1953.4
323.27676	1279.2
323.27951	469.8
325.24048	580.9
325.24326	2794.5
325.24606	9420.6
325.24884	17079.0
325.25162	23594.6
325.25439	19684.5
325.25717	11691.6
325.25995	4260.5
325.26276	799.5
335.26456	582.3
335.26746	1719.6
335.27036	2892.6
335.27328	3289.4
335.27618	2624.7
335.27911	1425.4
335.28201	498.9
339.2569	807.8
339.25986	3744.7
339.26282	8731.7
339.26578	14162.8
339.26874	15381.6
339.2717	10398.1
339.27469	5335.9
339.27765	1406.3
339.28061	272.7
352.2659	757.9
352.26904	1931.4
352.27219	3149.5
352.27533	3617.0
352.27844	2988.3
352.28159	1730.6
352.28473	686.1
353.27155	624.8
353.27469	1826.2
353.27786	4711.6
353.28101	7856.5
353.28415	9003.5
353.28729	6142.0
353.29044	3049.7
353.29361	451.9
377.29916	1328.9
377.30261	2179.4
377.30609	6750.8
377.30957	24302.9
377.31305	69217.4
377.31653	117382.3
377.32001	148299.2
377.32349	112451.6
377.32697	64870.0
377.33044	20740.2
377.33392	5132.4
377.3374	1511.2
377.34085	1258.0
377.34433	212.4
395.11984	749.8
395.12357	1255.9
395.12729	1505.2
395.13101	1352.7
395.13474	895.0
395.30246	276.2
395.30621	4270.6
395.30994	8368.8
395.31366	11120.3
395.31738	32993.3
395.32111	114546.6
395.32483	233118.9
395.32858	357499.0
395.33231	349276.4
395.33603	223091.6
395.33975	105041.7
395.34348	30880.9
395.3472	12997.9
395.35095	11989.4
395.35468	7665.9
395.3584	2698.3
395.36212	92.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026O
PEPMASS=395.330748
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0464; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026O
SCANS=726
ADDUCT=[M+H]+
EXACTMASS=394.323448243152
FORMULA=N/A
SPLASH=splash10-0002-2955000000-3f8241c444b81104adb5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.69662	664.5
51.6968	1144.8
51.69698	1361.2
51.69715	1146.3
51.69733	638.0
55.05437	15.5
55.05457	2710.8
55.05476	6390.3
55.05495	10265.7
55.05515	10687.8
55.05534	7362.6
55.05553	4008.7
55.05573	906.7
57.06994	9.3
57.07014	5189.0
57.07035	11901.0
57.07056	18704.6
57.07076	17999.8
57.07096	11858.6
57.07117	6226.1
57.07137	3025.6
57.07158	595.0
58.44258	630.5
58.44279	1207.5
58.443	1507.6
58.44321	1333.0
58.44343	820.3
62.05817	545.3
62.0584	1120.1
62.05864	1470.2
62.05887	1363.0
62.0591	874.1
66.53719	751.7
66.53745	1289.2
66.5377	1462.0
66.53796	1173.7
66.53822	646.9
66.78682	403.2
66.78708	1252.0
66.78734	6632.4
66.7876	7907.2
66.78786	4701.2
66.78812	87.3
66.78889	1118.7
66.78915	6960.8
66.78941	12324.4
66.78967	11686.2
66.78993	7779.5
66.79018	4442.5
66.79044	654.9
67.0541	980.9
67.05436	6055.4
67.05462	11615.6
67.05488	16410.5
67.05514	13992.7
67.0554	8673.9
67.05566	3959.5
67.05592	1578.5
67.05618	659.5
69.06965	5062.8
69.06992	37065.2
69.07019	76279.7
69.07047	114488.4
69.07073	104914.2
69.07101	66844.8
69.07128	32593.2
69.07156	14215.2
69.07182	8086.6
69.0721	4508.3
69.07237	2389.0
71.08526	742.5
71.08555	5103.0
71.08583	9986.5
71.08611	14381.1
71.0864	12411.2
71.08669	7652.0
71.08697	3456.4
71.08725	1337.6
71.08753	513.5
72.98727	531.7
72.98757	1076.9
72.98787	1381.8
72.98817	1272.9
72.98846	864.8
79.05377	617.7
79.05411	1640.7
79.05444	4098.0
79.05477	6775.9
79.05511	7111.2
79.05544	4635.8
79.05577	1638.7
79.05611	490.2
81.06927	3427.7
81.06962	25068.4
81.06996	52267.7
81.0703	79362.6
81.07066	73975.6
81.071	47366.7
81.07134	23193.3
81.07169	9711.2
81.07204	5332.0
81.07239	3045.3
81.07273	1879.7
83.08503	5699.8
83.08539	20670.9
83.08575	36061.7
83.08611	44415.7
83.08646	33104.2
83.08682	19295.6
83.08718	7845.4
83.08754	3973.1
83.0879	2277.5
83.08826	1530.9
83.08862	170.9
85.0643	672.4
85.06467	1450.5
85.06504	2418.9
85.06541	2975.0
85.06579	2717.8
85.06615	1806.7
85.06653	805.6
85.10078	436.4
85.10115	1294.7
85.10152	2217.7
85.10189	2508.0
85.10226	1900.2
85.10264	866.3
85.89305	622.6
85.89343	1126.9
85.89381	1341.5
85.89419	1127.0
85.89456	639.3
87.04399	797.8
87.04437	1434.1
87.04476	1680.0
87.04514	1338.3
87.04553	654.1
88.68616	661.0
88.68656	1190.5
88.68696	1396.3
88.68736	1130.5
88.68775	594.0
91.05347	1055.4
91.05389	2475.3
91.0543	5100.9
91.05471	7657.6
91.05512	7262.6
91.05553	4745.8
91.05595	1674.5
91.05636	603.2
93.06913	7500.0
93.06956	23362.9
93.06998	39879.4
93.0704	47530.1
93.07083	34552.6
93.07126	19641.8
93.07169	7629.8
93.07211	3504.7
93.07253	1720.2
93.07296	1647.0
93.07339	232.0
95.08451	8893.3
95.08495	49695.2
95.0854	98942.2
95.08583	145914.0
95.08627	131462.2
95.08672	82914.9
95.08715	39216.6
95.08759	16378.8
95.08804	8838.6
95.08847	4754.6
95.08891	779.6
97.06395	5507.9
97.06441	17001.4
97.06486	29065.8
97.06531	34300.9
97.06577	24610.0
97.06622	13730.4
97.06667	5030.5
97.06712	2300.4
97.06758	1501.7
97.06825	1897.0
97.06871	866.4
97.10021	2575.1
97.10067	10728.6
97.10112	18929.0
97.10158	24574.6
97.10203	19088.6
97.10249	11389.8
97.10294	4632.6
97.10339	2133.7
97.10384	1046.6
99.07939	393.7
99.07986	1179.5
99.08033	2292.7
99.0808	3025.9
99.08126	2850.9
99.08173	1910.9
99.0822	858.1
101.05869	639.7
101.05917	1704.8
101.05965	3768.6
101.06014	5909.8
101.06062	5432.7
101.0611	2584.5
101.06158	1117.4
101.06207	343.8
104.6479	918.8
104.64841	1351.4
104.64892	1489.9
104.64943	1282.0
104.64993	841.9
105.06833	435.8
105.06884	6234.3
105.06935	16339.8
105.06986	27173.9
105.07037	30222.6
105.07088	20994.1
105.07139	11476.2
105.0719	4246.1
105.07241	1790.2
105.07292	744.4
107.08395	3004.1
107.08448	25380.4
107.08501	60644.7
107.08553	98441.6
107.08606	103789.0
107.08659	69985.2
107.08711	36954.2
107.08764	14132.7
107.08817	7318.8
107.08868	4893.1
107.08921	2638.4
107.08974	900.7
109.09972	14429.7
109.10027	68994.9
109.10081	131466.8
109.10135	187668.3
109.10189	162420.7
109.10243	100764.6
109.10297	45673.4
109.10351	19055.5
109.10405	10134.2
109.10459	5470.3
109.10513	1096.3
111.0427	535.4
111.04326	3137.0
111.04382	6297.8
111.04437	9329.7
111.04492	8475.2
111.04548	5315.8
111.04604	2314.3
111.04659	770.0
111.07906	7909.2
111.07962	29361.4
111.08018	50799.9
111.08073	65356.6
111.08128	50539.2
111.08184	30013.3
111.0824	11915.4
111.08295	4900.0
111.0835	1750.9
111.11503	252.0
111.11559	6053.4
111.11614	13755.7
111.1167	21804.1
111.11725	21863.1
111.11781	14703.7
111.11836	7932.1
111.11892	3449.1
111.11948	1583.3
111.12003	373.3
116.53891	956.7
116.53951	1360.4
116.5401	1413.5
116.5407	1102.6
116.5413	620.7
117.06879	567.7
117.0694	1142.9
117.07	1604.7
117.0706	1656.6
117.0712	1245.1
117.0718	641.9
119.08335	633.7
119.08396	16409.0
119.08458	49118.8
119.0852	83523.6
119.08582	99881.6
119.08643	72973.8
119.08704	41748.7
119.08766	16059.6
119.08828	7125.8
119.0889	3541.7
119.08951	1065.8
121.09945	15903.5
121.10008	59213.6
121.10071	102998.2
121.10134	133498.5
121.10197	103341.0
121.10261	61414.3
121.10324	23850.8
121.10387	10375.7
121.1045	5148.9
121.10513	2066.1
121.10577	2046.5
121.1064	103.3
121.31112	676.3
121.31175	1271.6
121.31239	1501.9
121.31302	1207.3
121.31365	631.4
123.07867	582.4
123.07932	1648.6
123.07997	3800.0
123.08062	5636.5
123.08127	4960.5
123.08192	2135.7
123.08257	784.2
123.11468	2660.9
123.11533	19860.8
123.11597	45659.0
123.11662	73279.2
123.11726	75517.6
123.11791	50331.3
123.11856	26150.6
123.11921	10107.4
123.11986	5460.9
123.12051	3847.5
123.12115	3101.3
123.1218	551.9
124.25013	864.2
124.25079	1429.6
124.25144	1606.2
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124.25275	717.3
125.0942	1934.0
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125.09553	12542.5
125.09619	15509.3
125.09686	11584.2
125.09752	6713.9
125.09818	2685.9
125.09885	772.9
125.1311	479.1
125.13176	1456.9
125.13242	2312.1
125.13309	2383.3
125.13375	1621.2
125.13441	644.6
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129.05577	1654.0
129.05647	888.5
131.08308	1112.8
131.0838	8952.3
131.0845	19398.7
131.08522	30061.4
131.08594	28823.4
131.08664	18546.2
131.08736	9044.2
131.08807	3430.2
131.08878	1855.0
131.08949	1422.1
131.09021	1372.2
131.09091	410.3
133.09853	1717.8
133.09924	14856.5
133.09998	37255.6
133.10071	61359.6
133.10143	67189.9
133.10216	46286.2
133.10289	24979.9
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133.10434	4583.4
133.10507	2853.5
133.1058	1275.2
133.10654	325.9
133.53542	667.2
133.53615	1237.2
133.53688	1482.3
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133.53835	631.8
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135.07982	4784.2
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135.12048	3945.3
135.12122	2050.8
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137.09364	3737.7
137.09441	15557.8
137.09517	28449.7
137.09593	39077.1
137.09668	32249.4
137.09744	19465.2
137.09821	8109.5
137.09897	2984.4
137.09973	1084.4
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137.13101	15374.2
137.13176	26653.6
137.13252	33205.4
137.13329	24719.1
137.13405	14172.1
137.13481	5087.4
137.13557	2040.2
137.13634	1108.1
138.5923	1034.4
138.59306	1625.2
138.59384	1859.7
138.59462	1538.2
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139.11147	7540.9
139.11224	8344.6
139.11302	5656.0
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140.1106	822.4
140.11139	1427.5
140.11217	1664.5
140.11296	1383.3
140.11375	783.2
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143.08321	2427.0
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143.08484	12375.5
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143.08727	5965.8
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143.0889	957.6
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145.10283	31746.8
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147.11484	34153.2
147.11568	66511.8
147.11653	97070.5
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147.11823	54171.9
147.11906	24695.5
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147.12076	4568.4
147.12161	2532.1
147.12276	2733.6
149.09343	753.0
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149.09515	6827.5
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149.09775	5435.9
149.0986	2102.0
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149.13101	57770.6
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149.13274	101029.7
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149.13533	13531.4
149.1362	6440.1
149.13705	3974.8
149.13792	1921.8
149.13878	895.5
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151.11168	9935.5
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151.15028	4952.8
151.15117	1489.6
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153.12541	767.2
153.12631	1560.5
153.12721	2179.6
153.12811	2167.4
153.12901	1504.9
153.12991	642.6
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154.17509	1302.1
154.17601	874.2
155.08253	675.9
155.08345	1730.1
155.08437	3756.9
155.08528	6025.2
155.0862	5812.7
155.08711	2738.4
155.08803	1250.6
155.08894	365.4
157.09761	264.2
157.09854	6642.4
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157.10042	29839.4
157.10135	33976.5
157.10228	24133.8
157.10321	13496.7
157.10416	5088.9
157.10509	2115.9
157.10602	845.5
159.1136	5662.6
159.11456	27006.6
159.11551	53057.7
159.11647	77801.5
159.11742	69674.9
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159.11932	19817.5
159.12027	7702.6
159.12123	4181.3
159.12218	2658.7
159.12312	2037.5
159.12408	46.7
161.09328	395.0
161.09425	3219.7
161.09521	6422.1
161.09619	9339.6
161.09715	8041.5
161.09813	4848.1
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161.12878	1510.9
161.12976	12813.2
161.13074	33462.1
161.1317	55457.1
161.13268	62799.5
161.13364	44184.2
161.13461	24292.7
161.13557	8785.5
161.13655	3711.0
161.13753	1907.8
161.13849	781.6
163.10864	807.9
163.10963	4067.8
163.11063	8107.0
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163.11359	6576.4
163.11458	2713.1
163.11557	753.2
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163.1479	198717.1
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163.14989	98276.8
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163.15186	16554.6
163.15285	8381.8
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165.12415	442.6
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165.12616	5954.2
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165.12918	5734.3
165.13019	2644.8
165.1312	839.8
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173.13312	94987.7
173.1342	60715.3
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187.14465	11419.5
187.14587	30329.2
187.14708	50655.2
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187.15601	2412.5
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196.12607	1631.2
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199.15009	30168.9
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245.19427	5820.3
245.19611	1903.2
245.19792	824.7
245.22034	1100.9
245.22215	4197.6
245.22397	8646.5
245.2258	13191.1
245.22762	12744.7
245.22945	8086.2
245.23126	3718.8
245.23308	929.2
247.19923	664.9
247.20108	1594.2
247.20293	4428.3
247.20477	7470.9
247.20662	8340.4
247.20845	5668.0
247.2103	2921.4
247.21214	886.8
251.17229	481.1
251.17416	3171.0
251.17606	7386.6
251.17795	11832.7
251.17982	12265.6
251.18172	8015.3
251.18361	3935.0
251.1855	1154.1
253.18781	1898.8
253.18971	11338.8
253.19162	27178.0
253.19353	44231.3
253.19545	47998.5
253.19736	32745.5
253.19926	17345.1
253.20117	5835.5
253.20308	2274.8
253.205	1321.3
253.20741	2421.1
253.20932	617.0
255.168	502.7
255.16992	1361.6
255.17186	2667.7
255.1738	3469.6
255.17572	3092.0
255.17766	1846.0
255.1796	660.2
255.20241	757.2
255.20433	6703.2
255.20627	24471.0
255.20821	44523.0
255.21014	61351.6
255.21207	51178.4
255.214	30979.1
255.21594	12491.0
255.21788	4257.6
255.2198	1886.9
255.22174	1137.7
257.18237	893.7
257.18433	4469.4
257.18628	11107.4
257.18823	18197.5
257.19022	20664.6
257.19217	14594.7
257.19412	8002.2
257.19608	2741.6
257.19803	902.9
257.21753	74.1
257.21948	1824.0
257.22144	8059.2
257.22339	16232.7
257.22534	24271.3
257.22729	22455.2
257.22925	14138.4
257.2312	6449.2
257.23318	2191.8
257.23514	1072.3
259.19897	1739.5
259.20096	6701.6
259.20294	11910.2
259.20493	15930.6
259.20691	12822.9
259.20889	7625.5
259.21088	2965.6
259.21283	931.5
261.21637	1163.7
261.21838	2421.2
261.2204	3371.5
261.22238	3256.7
261.2244	2129.3
261.22638	818.6
265.18561	557.7
265.18765	2610.4
265.1897	10452.8
265.19174	22494.9
265.19379	35221.1
265.19583	35843.4
265.19788	23437.2
265.19992	11636.9
265.202	3339.5
265.20404	893.7
266.19403	858.3
266.19608	4354.4
266.19815	16415.4
266.2002	30482.2
266.20227	42597.2
266.20432	35908.3
266.20639	21628.2
266.20844	8455.8
266.21051	2702.6
266.21255	1314.6
266.21463	1076.0
267.20212	1565.5
267.20419	8787.4
267.20624	28151.7
267.20831	48380.1
267.21039	62666.3
267.21246	48781.3
267.21454	28750.1
267.21661	10419.3
267.21869	3522.4
267.22076	1132.7
269.18356	1080.5
269.18567	2881.2
269.18774	5392.3
269.18985	7332.5
269.19196	6133.2
269.19403	3956.2
269.19614	1484.4
269.19824	578.8
269.21677	627.2
269.21887	4648.2
269.22095	19349.8
269.22305	40226.0
269.22516	62283.3
269.22723	61918.1
269.22934	40193.0
269.23145	19791.8
269.23352	6253.7
269.23563	2129.5
269.23773	965.3
271.19724	905.4
271.19934	4623.4
271.20145	13023.5
271.20358	22025.1
271.20569	26859.8
271.20782	19847.6
271.20993	11200.0
271.21204	3627.1
271.21417	938.2
271.23349	698.9
271.2356	1639.5
271.2377	5083.4
271.23984	8907.1
271.24194	11867.9
271.24408	9529.9
271.24619	5603.0
271.24832	1877.1
271.25043	320.7
273.21222	492.8
273.21436	2070.4
273.21649	7709.0
273.21863	14500.2
273.22076	20481.5
273.22293	17375.7
273.22507	10397.2
273.2272	3977.0
273.22934	1062.4
276.61096	622.3
276.61313	1233.9
276.61533	1587.8
276.61749	1440.4
276.61969	901.1
279.20383	960.9
279.20605	3843.1
279.20825	7225.0
279.21048	9963.8
279.21271	8065.4
279.2149	4665.3
279.21713	1565.1
279.21933	582.4
281.2171	499.8
281.21936	2618.2
281.22159	8989.5
281.22382	16119.8
281.22607	21840.3
281.2283	17767.2
281.23053	10494.0
281.23279	3749.9
281.23502	861.4
283.19565	97.4
283.19791	3259.1
283.20016	13102.3
283.20242	24844.8
283.20468	35795.7
283.20697	31585.5
283.20923	19477.7
283.21149	8326.9
283.21375	2529.1
283.216	876.6
283.23401	1436.1
283.23627	6519.0
283.23853	12992.4
283.24078	19305.2
283.24304	18199.9
283.24533	11580.6
283.24759	5441.8
283.24985	1490.8
283.25211	221.2
284.2049	900.6
284.20718	3329.5
284.20944	8625.6
284.21173	14462.7
284.21399	17552.4
284.21628	12879.3
284.21854	7206.7
284.22079	2031.0
284.22308	173.4
285.21136	728.8
285.21365	3927.0
285.21594	14411.9
285.21823	27079.5
285.22049	38468.7
285.22278	33374.2
285.22507	20428.0
285.22736	8447.3
285.22964	2724.5
285.23193	1278.2
285.23422	870.8
285.25049	614.7
285.25278	1672.8
285.25507	2969.5
285.25732	3707.9
285.25961	3397.3
285.2619	2293.4
285.26419	1105.8
287.22537	48.3
287.22769	1584.7
287.23001	9042.3
287.2323	23719.7
287.23462	39470.8
287.23694	45587.1
287.23923	32282.9
287.24155	17585.9
287.24384	5818.4
287.24615	2205.8
287.24847	1415.3
287.25122	2498.3
287.25354	597.0
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289.24719	4559.1
289.24954	8495.6
289.25186	11634.1
289.25421	9435.3
289.25653	5480.6
289.25885	1834.5
289.2612	788.5
292.21225	658.7
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292.21936	1187.6
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293.21719	908.9
293.21957	3460.7
293.22198	8545.0
293.22437	14061.1
293.22675	16341.1
293.22913	11583.2
293.23151	6242.8
293.23389	1677.4
293.23627	76.5
295.22983	516.1
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295.23462	8278.1
295.23703	25662.2
295.23944	43883.7
295.24185	55628.5
295.24426	42216.8
295.24664	24422.5
295.24905	8218.5
295.25146	2550.1
295.25388	843.6
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297.21521	9714.8
297.21762	19507.5
297.22006	29619.4
297.2225	28070.7
297.22491	17856.9
297.22736	8534.5
297.22977	2591.9
297.23221	255.3
297.24896	3547.6
297.2514	14621.1
297.25385	28402.1
297.25626	41914.0
297.2587	38467.4
297.26111	24232.3
297.26355	11248.1
297.26599	3771.3
297.2684	1334.4
297.27084	356.2
299.22787	1249.6
299.23032	5506.2
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299.2377	19068.0
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299.24261	6485.1
299.24506	2018.0
299.24753	513.8
299.26746	774.7
299.26993	1635.5
299.27237	2212.0
299.27484	2039.9
299.27728	1256.0
299.27975	448.6
301.24408	947.5
301.24658	2939.7
301.24905	6003.2
301.25153	9230.8
301.254	9191.6
301.2565	5932.2
301.25897	2862.6
301.26144	892.4
307.23123	140.2
307.2338	2065.5
307.23636	7395.5
307.23889	13030.7
307.24146	17195.8
307.24402	13548.3
307.24655	7941.5
307.24911	2717.7
307.25168	796.7
309.24905	697.8
309.25165	3038.0
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309.25681	9041.7
309.25937	8867.2
309.26196	5532.8
309.26453	2455.3
309.26712	246.0
311.22641	915.4
311.22903	4527.8
311.23163	13237.5
311.23422	22547.6
311.23685	28002.8
311.23944	21016.0
311.24203	12061.1
311.24466	3924.5
311.24725	1001.3
311.26562	884.9
311.26825	3507.5
311.27084	6056.7
311.27347	7585.6
311.27606	5561.7
311.27866	2962.6
311.28128	896.4
313.24133	314.2
313.24396	2331.9
313.24658	8639.7
313.24921	15838.3
313.25183	21947.7
313.25449	18230.6
313.25711	10774.0
313.25974	3950.5
313.26236	914.6
315.26022	1068.1
315.26288	4227.8
315.26553	7495.8
315.26819	9925.4
315.27084	7944.8
315.2735	4682.4
315.27615	1702.1
315.27881	605.7
321.246	918.8
321.24872	4567.2
321.25146	14598.3
321.25418	25902.9
321.25693	34963.5
321.25964	28611.0
321.26239	17103.2
321.26511	6501.9
321.26785	1826.1
321.27057	370.6
323.26282	933.0
323.26556	3929.4
323.26831	9480.3
323.27109	15496.9
323.27383	17451.5
323.27658	12122.1
323.27936	6383.5
323.2821	1820.4
323.28485	373.3
325.24023	183.4
325.24304	2029.9
325.24582	7814.5
325.2486	15440.5
325.25137	23093.5
325.25415	21427.9
325.25693	13316.6
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334.25632	628.5
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334.27081	668.6
335.26135	349.7
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335.26718	10259.9
335.27011	17602.8
335.27301	22074.8
335.27591	16846.2
335.27884	9887.0
335.28174	3384.5
335.28467	883.8
339.25613	1010.7
339.25909	5563.5
339.26205	14105.8
339.26505	23348.7
339.26801	27050.8
339.27097	19408.7
339.27393	10796.9
339.27689	3706.8
339.27985	1124.6
349.28067	1007.4
349.28375	2383.7
349.28687	5369.9
349.28995	6148.3
349.29306	4277.8
349.29614	1841.7
349.29926	743.8
352.26575	471.3
352.26889	1633.3
352.27203	4541.5
352.27515	6234.0
352.27829	5108.0
352.28143	2841.8
352.28458	1124.6
353.27118	440.0
353.27432	2558.8
353.27747	6848.3
353.28061	11458.8
353.28378	13860.7
353.28693	10285.6
353.29007	5854.5
353.29321	1900.6
353.29639	317.0
362.28357	621.2
362.28683	1382.1
362.2901	4138.7
362.29337	7172.2
362.29666	8699.6
362.29993	6302.2
362.30319	3437.4
362.30646	822.3
367.28989	621.8
367.29321	1392.9
367.29657	2045.5
367.2999	2166.4
367.30322	1709.6
367.30658	998.8
377.2988	1164.3
377.30228	3099.9
377.30576	12376.2
377.30923	46957.6
377.31271	142812.6
377.31619	246623.8
377.31967	324590.2
377.32315	257526.3
377.32663	152386.4
377.33008	53934.7
377.33356	15142.1
377.33704	5141.6
377.34052	4018.1
377.34399	1168.3
395.29849	2349.2
395.30222	3228.8
395.30594	7595.8
395.30966	14391.6
395.31339	20142.7
395.31714	65901.3
395.32086	233887.0
395.32458	491020.3
395.32831	767365.4
395.33203	782609.1
395.33575	511301.7
395.33951	253122.5
395.34323	74125.4
395.34695	25280.1
395.35068	20090.0
395.3544	13356.1
395.35815	5091.7
395.36188	2483.2
403.66739	1153.3
403.67123	1581.4
403.67508	1658.3
403.67892	1321.1
403.68277	759.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026P
PEPMASS=395.330972
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0467; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026P
SCANS=727
ADDUCT=[M+H]+
EXACTMASS=394.323672105728
FORMULA=N/A
SPLASH=splash10-00kb-8924000000-d68866575e98197cc573
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.0032	3413.3
53.03928	3976.6
55.05509	41209.0
57.07074	38208.9
65.03913	3966.4
67.05499	40556.8
69.07064	109400.4
69.07442	5737.1
71.08618	10653.9
79.05488	31913.3
79.17635	2867.5
81.07051	82851.8
83.0862	38471.5
85.10174	6512.3
86.49714	2470.6
91.05482	46237.6
93.07032	29208.0
95.04972	7272.9
95.08604	43782.8
96.74162	8163.6
97.10155	10774.6
99.33089	3006.4
103.05474	2884.4
105.0703	43791.0
107.08579	24288.8
109.10166	26418.3
111.11702	5814.5
115.05457	5893.5
117.06989	17142.4
119.08572	22096.0
121.10136	13966.1
123.11708	10641.0
125.13247	16757.8
126.13353	3009.1
128.06238	6718.3
129.07011	11877.0
130.07762	4653.5
131.08583	22119.1
133.10115	28833.5
135.11685	9834.9
137.13327	4727.7
141.07027	7565.8
141.93369	3359.9
142.07799	8543.0
143.08548	19769.9
144.09331	2891.8
145.10109	38390.3
147.11668	22910.9
149.13274	8800.1
155.08565	7981.4
156.09311	4468.7
157.10117	18389.8
159.11671	26454.0
161.13234	13025.5
163.14758	5659.0
165.07031	2656.5
168.09395	4202.5
169.10127	6961.1
171.11696	8003.6
173.13278	10983.0
175.14854	3774.9
177.16312	3012.4
181.10149	4762.1
182.10966	3320.6
183.11751	10524.4
184.12505	4187.5
185.13264	13915.3
187.14804	5685.5
189.12689	2550.9
189.16315	3453.5
193.10176	2983.3
195.11667	6589.1
197.1329	6107.1
199.1483	12395.1
201.16389	5073.6
209.13347	4506.8
211.14796	6832.6
213.16394	12304.3
215.14474	4130.3
215.18008	4745.7
221.13383	2926.4
223.14861	4959.1
225.16283	6062.6
227.1799	4704.7
237.16457	6857.2
239.17789	2884.3
241.16182	3433.3
241.1947	7217.0
251.17891	14754.4
253.19533	6967.4
265.1955	3484.4
269.18973	11365.3
269.22684	3383.5
283.24326	4511.1
293.2261	9864.1
297.25705	5970.5
301.74811	2855.4
307.24164	3529.3
311.23822	18088.3
325.25464	3115.5
377.3197	22345.0
395.32892	87031.8
395.36765	128100.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026Q
PEPMASS=395.330914
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0466; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026Q
SCANS=728
ADDUCT=[M+H]+
EXACTMASS=394.323614347665
FORMULA=N/A
SPLASH=splash10-0002-2932000000-39b53ea1a415184186c2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.08585	14536.9
79.05433	16087.6
79.37458	716.0
80.17262	706.4
81.07	74786.5
83.04927	13655.7
83.08566	67284.4
85.1013	7917.2
89.0597	14606.6
89.94007	813.2
90.06303	1648.6
91.05433	18138.1
93.06989	38485.8
94.54475	760.5
95.04921	4624.1
95.08551	70755.6
97.0648	23670.2
97.10126	20349.2
99.08056	1031.4
105.06985	37179.0
107.04912	7765.0
107.07038	1637.8
107.08549	52746.3
109.06477	13275.8
109.1012	60945.3
111.04395	1146.0
111.08028	3656.5
111.11694	10494.9
113.05955	1207.9
114.85389	887.5
117.07007	7411.4
119.08555	35024.7
121.0648	22459.0
121.09258	1702.3
121.10114	39468.8
123.04163	2089.1
123.08037	17543.7
123.10815	1549.4
123.11678	36028.3
124.11237	1367.3
125.09618	2031.0
125.13242	16098.1
129.06987	3698.0
131.07564	1216.3
131.08545	21956.7
133.0647	1320.9
133.08618	7384.1
133.10115	42168.3
133.11098	1801.7
135.08029	4757.3
135.11678	52279.9
136.05232	6980.0
137.05635	1567.6
137.09586	3772.7
137.13248	14008.3
138.04948	2066.4
139.11209	1423.9
142.07822	1074.5
143.08534	10273.8
144.09328	1524.0
145.10117	40244.8
147.08022	5375.8
147.11678	75417.2
149.09625	23544.0
149.13254	32503.6
151.11145	1272.2
151.14816	6811.2
153.05402	1306.7
153.09023	936.6
155.08531	3837.4
156.09357	1206.5
157.10126	10200.2
159.08078	1342.0
159.11687	57528.1
161.09651	8971.7
161.13254	62600.0
163.07399	1387.3
163.11206	7862.6
163.14812	17308.4
164.039	937.1
165.16402	1455.1
167.10838	942.8
169.1012	5830.7
171.1169	19772.1
173.0965	6486.1
173.13235	37012.0
175.11183	13863.8
175.14803	23218.7
177.12743	56530.2
177.1633	10936.1
179.14352	1521.9
179.17929	1141.5
181.08545	1143.2
181.10054	3293.7
183.11726	8425.3
185.13229	15784.2
186.1404	1174.2
187.11182	4461.3
187.14816	19492.9
189.12715	8846.4
189.16365	14569.6
191.10591	1086.2
191.1429	5728.6
191.18004	4552.2
193.08376	1894.4
193.19453	1372.5
195.12318	10190.8
196.1261	5093.8
197.13165	6439.9
199.14851	15894.6
200.15582	1409.6
201.12825	7729.3
201.16389	17706.7
203.14294	4041.9
203.17961	15200.8
205.1951	3153.8
207.21077	1421.7
209.07887	3504.4
209.13275	4094.8
211.14806	12205.7
213.1275	2096.8
213.16344	16983.4
214.16983	992.6
215.14333	17327.6
215.17894	14900.1
217.15964	1722.0
217.19547	6854.8
219.21016	6157.9
222.13972	1106.3
223.09494	4800.9
223.14861	3505.9
225.16418	4256.6
227.1431	4689.8
227.17931	9264.2
229.15903	15696.8
229.19449	8318.0
231.21089	3864.5
233.22598	3684.2
235.24216	999.8
237.11018	1974.5
237.16391	4133.4
239.18025	3413.5
241.15845	5786.1
241.19496	9114.5
243.17409	9917.4
243.21025	5126.9
245.22462	1651.8
251.17888	7953.2
253.19563	8965.3
254.1657	6807.6
254.20409	1352.7
255.17424	4809.0
255.21077	12323.3
257.22672	6201.6
259.24164	4222.6
261.25732	1350.9
265.10535	954.0
267.20926	1208.8
268.18277	3787.9
269.18982	72151.3
269.22202	3931.8
271.20538	18644.7
271.24091	7268.9
273.25757	4057.4
281.22607	1266.0
283.20767	1844.2
283.2421	6624.6
285.2569	3660.4
293.22614	1691.2
297.2233	2429.1
297.25729	9877.8
299.23706	2031.3
299.27274	3448.5
303.23318	878.0
307.15079	2051.1
307.18524	1401.2
307.24017	4337.4
311.23657	4309.0
311.27206	10532.2
313.25552	1020.5
313.28882	4649.6
325.25198	7603.2
325.28827	2958.9
331.26312	1040.0
337.28772	5800.8
339.2691	953.2
339.30438	1304.7
350.20615	1739.0
359.76624	1085.5
377.15329	1120.1
377.31937	6299.0
395.1622	16679.3
395.20496	12525.6
395.2724	3385.3
395.33017	110425.7
395.36865	88203.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026R
PEPMASS=395.33099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0467; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026R
SCANS=729
ADDUCT=[M+H]+
EXACTMASS=394.323690347836
FORMULA=N/A
SPLASH=splash10-000b-2911000000-c5ac20dfb9f9f1aeed9d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.20033	1015.7
51.66029	1156.9
53.5639	1119.9
55.05481	3958.4
57.07037	4871.1
67.05456	8843.8
69.03399	2269.8
69.07006	8210.2
71.04939	2065.3
71.08591	2783.5
79.05441	5064.6
81.07004	31191.3
83.04909	2603.3
83.08147	1462.4
83.08556	6576.4
85.06495	2083.4
91.05442	5958.0
93.06988	18912.9
95.0494	3114.1
95.08551	43360.4
96.04423	1348.8
97.06488	3006.9
97.10152	4762.1
99.04382	2392.9
99.08035	1779.8
105.03361	3103.9
105.06989	22525.6
107.08544	28425.9
109.0647	3495.2
109.10128	26270.2
111.08061	2522.2
111.11706	1639.0
119.08549	26662.2
121.06477	2096.7
121.10117	26185.8
121.1093	1899.4
123.04205	1888.6
123.08089	3207.8
123.11683	11656.8
125.09654	3984.4
127.11177	1957.5
131.08548	11637.3
131.3364	1529.1
133.10106	20122.4
135.08032	3242.7
135.11678	24743.1
137.0966	3038.7
137.13263	3302.4
139.1129	1877.6
143.08606	4310.1
145.10114	29008.4
147.11681	23864.6
149.09607	1837.1
149.13242	25136.8
149.1436	1598.4
151.07635	1964.6
151.11151	1597.8
151.14894	2101.5
157.10153	5603.7
157.84673	1221.2
159.01038	1480.3
159.117	19525.2
160.12115	1323.6
161.09566	1466.2
161.13239	24339.3
162.52504	1257.5
163.11157	17594.3
163.14796	23767.9
165.09029	1634.9
165.12817	5758.7
166.62988	1235.1
169.10202	2127.7
171.11584	6463.3
173.097	1775.6
173.13255	26628.0
175.11224	2114.7
175.14793	25679.5
175.16113	1663.2
177.12743	4181.9
177.16385	23324.7
177.17915	1458.3
179.14293	8793.7
183.11769	3183.3
185.13295	9025.4
187.11229	2077.8
187.1481	46600.0
189.12831	2633.4
189.16371	30222.9
191.1434	5146.4
191.17957	3447.3
193.12192	1405.9
193.15872	6701.5
197.0128	3837.5
197.1333	2187.7
199.14778	8468.9
201.16408	16258.2
203.14374	4324.8
203.17883	10028.5
205.15877	18214.3
207.17638	1732.2
211.1481	3233.1
213.16417	9294.5
215.18028	6066.0
217.15997	2326.3
217.19579	4497.2
219.17552	5316.0
221.15466	1767.7
223.14807	1944.5
225.16539	2391.2
227.1794	4568.5
229.19455	7389.3
231.1752	3238.4
231.21239	2278.2
233.18959	1642.2
241.19591	2874.9
243.21179	3363.1
245.18959	2515.5
253.19591	2180.8
255.21107	5985.1
267.05521	2147.4
267.21225	1876.8
271.20615	1856.1
279.21042	1863.3
281.22797	1750.0
283.24243	3919.3
307.24191	2225.7
320.51251	1570.3
325.25424	2692.6
357.69461	1544.3
377.24295	1684.1
377.28378	3133.6
377.32266	9851.6
395.11017	20930.8
395.24649	3939.6
395.29056	9802.5
395.33328	61823.3
396.11313	2638.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026S
PEPMASS=395.331817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0475; sirius atomic difference: 1C, 4H; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026S
SCANS=730
ADDUCT=[M+H]+
EXACTMASS=394.32451693969904
FORMULA=N/A
SPLASH=splash10-0002-4924000000-5abed24b798d9d981684
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05477	19740.7
57.07034	14562.9
65.7482	2895.6
67.05453	32255.4
68.84126	3036.0
69.07027	38071.4
71.04932	4502.4
71.08578	9004.6
72.081	23834.6
72.48106	2592.0
72.63053	2639.8
79.0545	10771.8
81.0653	4952.2
81.07005	79063.8
83.08563	43486.7
84.78148	3030.8
85.06503	5934.0
85.10104	3731.1
86.0965	38364.0
87.09987	11763.5
91.05424	14279.4
93.06993	33763.5
95.08549	97040.9
97.06482	7906.8
97.1013	30140.6
105.03332	20985.9
105.06977	24514.2
107.0788	4100.5
107.08553	47527.0
109.06483	7565.3
109.1012	87517.5
111.08041	10204.2
111.117	12759.9
114.10246	46012.6
115.08622	7375.7
119.08551	31594.6
121.10105	53776.7
123.11678	50181.9
125.09643	3966.0
129.06934	4988.4
129.74216	3788.6
131.08563	16998.6
132.10191	22185.6
133.10097	67828.4
135.08105	3451.1
135.11679	41781.3
137.09596	10540.7
137.13225	28412.9
143.0851	9438.7
145.10117	35080.3
147.11679	39537.7
149.09601	5481.3
149.13255	40784.8
151.11182	17186.5
151.14795	11456.3
153.12689	3563.3
155.08537	4640.7
157.10112	30141.0
159.11665	45819.1
161.13242	36599.2
163.11156	10003.9
163.14804	32808.0
165.12779	6490.6
165.16345	6460.8
169.04684	6632.2
169.10068	5346.0
171.11618	10019.8
173.13211	19377.8
175.11177	13180.5
175.14796	19197.6
177.0177	8800.4
177.12749	6789.2
177.16357	18240.2
183.11707	4322.2
185.13232	25824.5
187.14786	19597.3
189.16393	11588.6
191.17944	22477.4
195.02861	36274.3
197.13269	10274.4
199.14764	23376.7
201.16338	13384.1
203.14288	6757.5
203.17892	13756.6
205.15831	4206.9
205.19514	4890.7
209.13133	3562.8
211.14778	17645.5
213.16383	20373.4
215.14404	3938.6
215.17972	13538.6
217.08582	4723.3
217.19496	12745.7
217.59325	3738.1
223.14619	3959.5
224.06837	3714.9
225.16447	7645.0
227.17867	12906.2
229.15833	6801.7
229.19543	9493.2
231.20964	7483.7
239.17943	9847.6
241.19473	6700.7
243.21066	7070.1
245.22629	5565.0
247.24336	4264.0
251.17938	10312.2
253.19469	19066.2
255.06526	38796.8
255.21098	11506.8
257.18915	5765.5
267.21039	8666.7
269.18851	4115.2
269.22705	5382.5
271.20572	10842.4
271.24002	3134.4
279.21054	5224.5
281.22571	4432.1
283.24286	9220.2
285.25674	3858.7
293.22653	8965.0
295.24228	7786.4
307.24188	7425.6
311.23654	6789.4
321.25644	7160.0
325.25351	6064.5
335.27322	7190.2
335.34091	20366.6
336.32568	42199.5
339.26788	6907.2
349.3295	3390.4
353.28375	3632.7
359.29398	7751.5
359.33215	5888.5
359.80853	3589.9
377.3187	100278.4
378.34717	22189.9
395.27127	7163.7
395.32288	202211.0
395.37552	119478.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026T
PEPMASS=395.366984
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 16.0827; sirius atomic difference: 6C, 8H; buddy atomic difference: 6C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026T
SCANS=731
ADDUCT=[M+H]+
EXACTMASS=394.359683598508
FORMULA=N/A
SPLASH=splash10-0002-5944000000-d1769be09c281f9c2833
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.00248	1263.8
54.72197	886.7
55.05461	23300.9
57.07023	56123.1
59.04934	735.3
60.80229	978.5
67.05441	21562.8
69.07002	227458.3
70.07047	752.4
70.07347	11252.5
71.08563	24238.9
79.05436	7490.6
81.06998	75580.8
82.07315	3297.1
83.08556	90009.2
84.08889	1971.0
85.06503	1394.5
85.10126	15949.0
86.0965	4661.9
87.04389	1551.9
91.05406	5833.5
93.0699	27650.1
95.0491	1747.5
95.08558	76983.6
96.08891	4102.8
96.4486	769.6
97.06472	4141.1
97.1013	31009.0
98.10452	1648.8
99.04425	1250.8
102.09126	2057.5
105.06999	27819.4
106.07309	1179.0
107.04893	1184.4
107.08559	40675.9
108.08923	1597.0
109.10128	66638.0
110.06012	826.0
110.10445	4047.3
111.11694	17370.7
112.62751	759.1
117.05486	1142.7
117.07037	2028.8
119.08558	22070.2
120.04424	1292.6
121.06445	985.3
121.10123	44663.5
122.10455	3569.3
123.08032	1189.8
123.11684	38240.5
124.03989	1010.0
124.12051	1213.6
125.09692	1085.6
125.13257	30712.3
126.13588	3398.6
127.11247	1126.6
128.10704	3574.7
129.07043	1499.0
131.08572	14087.6
132.08907	1234.9
132.10201	3373.4
133.1013	31404.5
134.10521	1761.3
135.08075	1383.7
135.11688	48949.7
136.12019	3681.1
137.09644	1755.4
137.13252	15586.8
138.136	1101.8
139.14798	3965.4
143.08531	8947.9
144.08945	959.3
145.10124	28210.9
146.10439	1937.4
147.11693	79326.1
148.12013	7351.1
149.09592	1284.0
149.13268	40267.3
150.13622	1759.0
151.1479	8969.2
153.05473	1167.6
153.091	995.6
155.08553	3434.7
157.10121	15535.0
158.10461	1317.5
159.11694	61387.6
160.12033	5775.2
161.09668	1656.8
161.13257	77098.8
162.13609	6879.0
163.11151	1638.8
163.14821	25627.9
164.15149	1559.1
165.12917	1173.0
165.16403	4699.2
169.10152	4727.7
170.11836	1428.4
171.11734	8853.7
173.09612	4572.0
173.13257	39052.0
174.09911	1451.7
174.13628	5162.0
175.07556	11281.3
175.11253	8626.9
175.14819	38057.3
176.15128	1850.2
177.09048	5277.6
177.12779	1026.5
177.1637	9607.8
178.16685	1440.0
179.17935	5165.3
180.10194	1057.4
181.10126	1082.6
182.1178	17677.2
183.11989	14955.3
184.12209	1231.9
185.09723	2048.0
185.13243	16664.8
186.13628	966.5
187.14828	23260.8
188.1516	1391.5
189.00533	1127.6
189.16379	15028.2
190.08627	1265.1
190.16751	831.8
191.17941	7918.7
191.19424	839.7
192.18427	996.6
193.19539	1084.4
195.11684	1856.0
196.0983	971.0
196.11876	833.5
197.1331	10255.6
198.11255	6623.5
198.13637	1039.9
199.11429	1026.7
199.1483	23063.9
200.15285	3322.4
201.12744	3610.9
201.16396	18930.6
202.16714	1388.0
203.1431	1418.9
203.17986	18757.3
205.15817	1776.4
205.19479	5368.7
207.21007	3987.6
209.13234	6402.3
210.13609	1198.2
211.11479	996.8
211.14781	17719.0
212.15228	1871.5
213.1288	1521.6
213.16396	28979.2
214.16737	9804.1
215.10651	871.3
215.14336	4126.3
215.17946	18061.4
216.18338	1511.1
217.12114	1299.8
217.1586	1593.9
217.19569	8056.6
217.49854	938.7
219.21036	4008.1
223.1487	7626.4
224.15402	1026.9
225.12773	1181.8
225.16365	7507.9
226.16757	5012.0
227.14413	1903.7
227.1797	11212.0
229.15871	4147.0
229.19522	10451.1
230.19888	1142.1
231.17438	1627.1
231.21037	3424.2
233.22652	5163.7
235.24147	1942.3
237.16362	3222.1
239.18039	3859.7
241.11969	1170.0
241.15822	3757.9
241.1955	10997.4
242.19893	1108.3
243.13968	1096.1
243.17453	3257.1
243.21107	6609.8
245.22701	4826.1
247.16951	960.5
247.24251	5287.1
250.16782	1335.7
251.1445	950.1
251.15233	1191.5
251.17937	19990.0
252.1839	5358.0
253.16046	1346.3
253.19507	15386.5
254.19983	3627.2
255.13666	1212.8
255.17422	1978.6
255.21083	23301.5
256.2146	3530.5
257.19077	1076.4
257.22635	9952.8
259.24188	4259.6
261.25775	1938.2
262.35309	958.7
265.1972	2812.1
267.1745	1694.3
268.17896	1439.7
269.15665	1332.0
269.18921	18351.7
269.2265	7291.5
270.19412	7247.5
270.22919	1099.5
271.16931	3621.0
271.20569	9221.9
271.23956	6965.7
272.24313	1041.3
273.25739	4973.9
279.20969	1985.4
282.2323	1072.0
283.20972	1506.4
283.24127	13851.6
284.24646	1259.5
285.22906	1012.7
285.25748	8612.8
287.27258	3667.4
293.22681	11201.5
294.22922	931.0
297.22427	2136.5
297.2572	15960.7
298.26151	1777.4
299.27365	3962.3
300.2717	901.0
307.24167	8544.9
308.24756	1337.5
311.2366	15905.0
311.27359	9652.3
312.24149	1582.7
313.28842	4624.7
325.25171	4563.1
325.28964	3299.9
335.27396	3202.3
339.26517	1158.8
339.32587	1795.8
367.29599	1614.2
376.30789	1256.7
377.23846	1476.7
377.32065	25075.9
378.32397	5744.2
394.32065	4007.1
394.3609	4186.1
395.28854	100696.6
395.32974	43142.0
395.36835	161065.4
396.29053	138029.6
396.37466	36422.6
396.44928	1286.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026U
PEPMASS=396.31015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 17.0259; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026U
SCANS=732
ADDUCT=[M+H]+
EXACTMASS=395.302850146484
FORMULA=N/A
SPLASH=splash10-0006-0219000000-dc72f3b45882c6734ea1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.17661	3239.1
92.58146	12230.6
95.08613	4582.5
101.66331	3373.8
107.08594	9373.7
109.02847	4874.7
109.10149	7746.8
119.0855	3639.3
121.10154	7767.7
131.85428	3653.7
133.10106	8612.1
135.11653	13173.8
147.11697	13824.9
149.13251	11518.6
153.09131	4112.0
161.13234	18887.1
162.13612	4881.1
163.14705	16781.3
167.10649	4603.5
173.13252	5938.8
175.14809	14077.6
179.10629	5584.7
181.12262	10721.0
189.16357	3631.0
193.12219	10014.9
201.16389	9735.0
206.30606	4694.8
207.13898	4982.3
215.17894	17165.7
221.1532	8009.6
233.15402	13443.4
235.16898	6993.2
247.16975	14188.9
249.1837	4039.2
261.18378	12613.2
283.24188	29459.9
284.24371	7007.5
307.24243	23783.5
308.24423	5910.2
316.86151	4124.2
325.25183	81967.5
326.25467	27052.5
343.26248	358159.8
344.26562	101349.4
361.27255	32497.7
362.27707	8696.9
372.79172	4132.4
379.31509	5045.0
397.2981	5761.1
420.75198	3728.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026V
PEPMASS=396.309652
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 17.0254; sirius atomic difference: -2C, 1B, 1F, 2N, -1O; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026V
SCANS=733
ADDUCT=[M+H]+
EXACTMASS=395.30235226
FORMULA=N/A
SPLASH=splash10-03dm-0249000000-cc01a4b22416c5550649
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.02052	26.0
109.10021	20.0
119.08525	26.0
131.08406	39.0
147.11497	22.0
163.1209	26.0
163.14551	24.0
167.11139	16.0
179.03061	31.0
181.10667	22.0
185.14104	20.0
201.16432	20.0
201.88158	23.0
202.1653	29.0
203.18454	21.0
207.13364	32.0
209.07877	15.0
215.18044	27.0
224.13136	18.0
241.19453	19.0
243.20064	12.0
260.17087	20.0
260.63416	27.0
261.18042	41.0
273.224	21.0
278.14597	20.0
283.24487	27.0
287.19318	18.0
297.18762	27.0
300.01401	14.0
300.09128	21.0
301.25143	33.0
307.24014	23.0
321.24658	21.0
325.24838	41.0
337.23285	24.0
338.29553	17.0
340.25653	20.0
343.18527	24.0
343.26321	115.0
344.22806	26.0
348.0762	34.0
353.21512	19.0
354.21552	13.0
359.16125	24.0
360.26297	16.0
361.27542	52.0
361.30319	35.0
377.27826	17.0
379.25919	18.0
383.16553	17.0
386.68228	28.0
395.2121	25.0
395.29535	24.0
395.32675	22.0
396.25824	26.0
396.30853	25.0
397.31805	43.0
398.315	18.0
399.21307	26.0
399.2908	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026W
PEPMASS=396.311224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 17.0269; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026W
SCANS=734
ADDUCT=[M+H]+
EXACTMASS=395.30392353
FORMULA=N/A
SPLASH=splash10-0006-0239000000-08100d1bf0263d46e4ff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.06862	26.0
135.116	21.0
147.11697	30.0
148.10754	21.0
163.1451	47.0
168.1358	22.0
171.11394	53.0
188.0824	19.0
193.12012	25.0
196.94855	22.0
199.14339	13.0
201.15486	30.0
213.1116	22.0
215.1442	23.0
215.17432	17.0
225.16206	26.0
233.15121	70.0
247.16751	26.0
248.17271	20.0
251.11906	13.0
253.03238	14.0
257.20605	19.0
258.18356	21.0
283.23544	15.0
287.2128	24.0
299.25171	26.0
301.25311	17.0
307.23828	12.0
313.63239	31.0
318.10565	18.0
323.23718	34.0
325.25717	14.0
334.24255	16.0
337.16611	18.0
337.20557	22.0
337.24277	22.0
343.25555	150.0
344.22842	16.0
344.2684	51.0
345.2666	28.0
358.23825	13.0
361.28909	30.0
366.07407	24.0
376.28156	23.0
379.2674	19.0
379.30173	38.0
394.06464	36.0
394.16504	21.0
394.21173	16.0
394.28897	18.0
394.47729	24.0
396.2818	27.0
397.29941	35.0
397.58847	20.0
398.32529	16.0
399.18228	18.0
399.31009	35.0
523.29163	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026X
PEPMASS=397.293109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 18.0088; sirius atomic difference: 2H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000026X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026X
SCANS=735
ADDUCT=[M+H]+
EXACTMASS=396.28580879
FORMULA=N/A
SPLASH=splash10-0002-0889000000-ff4b896b74970922ee3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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84.04172	176.0
85.06358	196.0
91.05674	356.0
93.06898	368.0
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97.06138	180.0
97.10299	164.0
98.07315	188.0
99.04352	656.0
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100.10947	300.0
101.05851	216.0
101.11448	212.0
105.07262	224.0
106.06942	228.0
107.08713	428.0
108.04202	144.0
108.97389	20.0
109.03201	288.0
109.06499	592.0
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109.39974	92.0
110.98156	208.0
111.04131	224.0
111.07944	548.0
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113.07096	212.0
114.05608	172.0
114.09006	256.0
114.34076	20.0
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118.08466	224.0
118.16676	20.0
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120.06742	268.0
120.8704	20.0
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121.09836	144.0
122.10555	192.0
123.03945	224.0
123.07919	676.0
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124.08249	156.0
125.06247	236.0
125.0948	812.0
127.07722	296.0
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129.04826	192.0
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131.084	376.0
133.10361	280.0
134.11879	216.0
134.51508	20.0
135.08072	464.0
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137.06097	224.0
137.09512	608.0
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139.07455	208.0
139.11911	328.0
141.09093	204.0
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143.06966	208.0
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143.10666	1144.0
144.07249	268.0
144.0892	176.0
144.79404	112.0
145.10529	276.0
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147.11604	848.0
148.00761	100.0
148.08502	220.0
149.05914	240.0
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150.40681	72.0
150.50191	84.0
151.07413	296.0
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152.03006	68.0
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152.11832	204.0
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153.08932	820.0
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154.1266	244.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026Y
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026Y
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000026Z
PEPMASS=397.307864
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 18.0236; sirius atomic difference: -1C, 2H, 2N; buddy atomic difference: -1C, 2H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB0000000026Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000026Z
SCANS=737
ADDUCT=[M+H]+
EXACTMASS=396.3005643
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000000270
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000270
SCANS=738
ADDUCT=[M+H]+
EXACTMASS=398.31643793
FORMULA=N/A
SPLASH=splash10-01pk-0972000000-a5f644c9ba882c69df0f
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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1956.90784	70.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000271
PEPMASS=399.326506
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 20.0422; buddy atomic difference: 4C, 4H, -2O); potential ISF/adduct/isotope; spectral match to CCMSLIB00016340988, Candidate Asparagine-C18:0 (delta mass:266.265) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000271
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000271
SCANS=739
ADDUCT=[M+H]+
EXACTMASS=398.319206492554
FORMULA=N/A
SPLASH=splash10-053s-3953000000-5c05712b4ea3cef715a1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.5898	819.3
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69.77949	1781.8
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71.04987	6714.1
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79.0548	20217.7
81.07044	166161.4
82.07379	6819.4
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295.24084	7086.4
297.1908	1146.3
297.22177	7603.8
297.25806	5036.8
299.20261	1459.7
299.23672	28505.6
300.24045	5434.4
301.21573	5573.9
301.25275	12236.9
302.2226	930.5
302.25677	3053.4
303.23212	3781.3
307.24207	11464.8
308.24557	1870.9
309.25803	3582.2
311.2016	1168.4
311.23618	3539.7
311.27231	1053.6
312.24072	1095.7
313.25385	1688.0
315.23138	3954.1
315.26703	1902.4
317.24753	4139.7
321.25754	9190.6
322.26233	1259.3
323.27301	5173.9
325.2515	8593.8
326.21915	1276.6
326.25732	1989.4
327.23215	1192.4
327.26834	3839.2
328.27014	1143.7
329.2496	1512.0
335.27368	2038.5
339.26804	7819.8
340.27347	937.8
341.28516	1295.5
343.26279	3456.5
345.24442	1254.1
353.28384	3198.4
353.32196	1438.8
357.27844	1656.8
363.26633	2979.2
363.30453	83377.8
364.30823	27241.9
371.33054	1135.7
381.21042	3908.6
381.31549	300481.9
382.31906	88403.2
398.19821	1034.0
398.26538	2933.1
398.31509	4838.5
399.17511	7262.0
399.21631	29275.6
399.32666	244912.6
400.21259	8906.2
400.32486	63065.2
401.18484	1467.3
401.23236	1482.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000272
PEPMASS=399.324282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 20.04; sirius atomic difference: -1C, 4H, 2N; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000272
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000272
SCANS=740
ADDUCT=[M+H]+
EXACTMASS=398.31698194
FORMULA=N/A
SPLASH=splash10-052k-1931000000-a3429420ae3293afeb16
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1945.59058	308.0
1962.62024	280.0
1965.47449	196.0
1998.25256	268.0
2001.18604	236.0
2002.72473	240.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000273
PEPMASS=399.324395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 20.0401; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000273
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000273
SCANS=741
ADDUCT=[M+H]+
EXACTMASS=398.317094988292
FORMULA=N/A
SPLASH=splash10-0561-2943000000-e4e8211e4dfaf75fc5cd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01864	1731.4
55.05499	13700.1
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62.06073	1174.8
67.05486	19721.7
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69.07055	33515.9
70.06578	9028.3
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73.06556	1081.6
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80.05016	800.8
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81.07044	57491.8
82.07372	1956.1
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85.06536	9513.8
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107.04945	27455.5
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120.08932	3711.6
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124.12083	957.5
125.09612	10201.2
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128.11513	11692.2
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129.07027	1448.4
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129.10226	1228.4
130.06519	4339.1
130.08632	4119.4
131.08559	20074.7
132.0114	1216.5
132.089	1030.4
132.10207	3542.2
133.0854	2949.1
133.10129	51345.8
134.10446	6551.3
135.08076	3338.8
135.1169	44622.8
136.07561	1347.0
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137.05989	1483.7
137.09618	4445.4
137.13269	9012.1
139.11185	1721.7
141.09164	1272.1
141.12703	2978.0
143.08543	9188.1
143.10686	6629.2
144.08086	1105.8
145.06479	1028.2
145.10121	54553.5
146.06006	4777.7
146.10464	5389.4
147.0804	4013.5
147.11679	57568.2
148.07535	7237.3
148.1208	6738.0
149.09622	6070.2
149.13248	28293.5
150.09114	10556.7
150.13658	1692.5
151.07568	1513.2
151.11165	10173.6
151.1479	1653.5
153.12692	4929.3
154.12177	6879.4
155.08543	1873.0
155.10651	958.7
157.10132	22839.7
158.10504	2915.4
159.08066	1038.5
159.11691	66911.4
160.02054	818.6
160.12068	9264.3
161.09599	3191.9
161.11929	1695.9
161.13258	45201.2
162.13625	6538.2
163.09985	763.6
163.11131	6475.5
163.14822	18303.9
164.07063	1477.0
164.15132	1449.9
165.09117	1750.1
165.12737	5942.4
166.08557	10872.7
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199.14827	35556.9
200.12834	58564.3
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349.13977	1200.5
353.22137	3744.1
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362.29105	3884.7
363.2688	1762.8
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364.19147	3351.5
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372.33725	1426.2
380.30511	10455.4
381.2088	4593.4
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382.20242	15865.9
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382.36725	1160.5
383.20618	3625.8
398.1973	3484.9
398.2467	3865.6
398.30298	5658.1
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399.22202	20261.0
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399.32278	158238.4
400.21069	4748.4
400.25778	6096.1
400.32996	35653.9
400.36636	8008.3
400.70612	1220.8
END IONS

BEGIN IONS
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PEPMASS=399.326566
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 20.0423; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O); potential ISF/adduct/isotope; spectral match to CCMSLIB00010125406, Sarsasapogenin CollisionEnergy:205060 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB00000000274
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000274
SCANS=742
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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199.14815	37330.7
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203.14301	6427.6
203.1794	10648.5
205.15996	2137.9
207.17387	4312.4
209.13289	2394.8
211.14763	10359.9
213.16405	35216.2
215.18042	20119.8
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251.17926	6412.2
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255.17163	2182.8
255.21094	47361.8
257.19025	3195.1
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289.21646	2525.3
293.22543	2729.6
299.23694	15302.4
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313.25299	2276.5
321.25806	3381.0
325.25101	4153.1
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339.26721	3434.6
363.30469	33728.4
381.31537	179223.6
399.26929	5414.8
399.32535	124640.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000275
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000275
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000275
SCANS=743
ADDUCT=[M+H]+
EXACTMASS=398.319115853385
FORMULA=N/A
SPLASH=splash10-053s-3954000000-d7feafde9a7844362b04
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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102.51655	1372.2
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 20.0413; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O); spectral match to CCMSLIB00010114081, Sarsasapogenin CollisionEnergy:102040 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000276
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000276
SCANS=744
ADDUCT=[M+H]+
EXACTMASS=398.318273541275
FORMULA=N/A
SPLASH=splash10-0002-2449000000-651c1b99c14dd902751f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.8749	4255.2
56.31789	4023.8
56.36056	4591.9
57.41262	4866.8
59.17886	5602.0
61.25077	4875.9
67.00106	4847.2
69.07056	34115.2
79.63133	4343.0
81.07044	106295.5
93.07024	5917.8
95.08604	22909.8
97.06507	8845.5
97.1015	9173.2
99.08079	218651.2
99.71742	5163.5
99.82966	5802.1
105.07008	6232.1
107.08612	21689.7
109.10138	45140.3
111.1174	6297.0
113.09619	29294.1
119.08554	9542.2
119.62667	4984.6
121.10159	29207.6
123.11705	8943.9
127.11176	66743.1
131.08566	11615.7
133.10127	52804.9
135.11707	18965.4
137.13251	6818.3
139.11189	5251.6
141.89691	5312.0
145.10112	33817.3
145.9906	5365.0
147.11673	44313.1
149.13251	23054.5
151.11154	30090.0
153.12964	7400.0
157.10135	18831.1
159.11678	46148.2
161.13286	18861.4
163.11143	11193.0
163.14803	8915.0
171.11635	9153.8
173.13252	23517.9
175.11186	10050.1
175.14804	11845.2
177.12651	5407.0
185.13301	10584.6
185.577	4880.1
187.14792	8350.8
189.16362	6786.8
191.18202	5393.0
197.13255	7583.3
199.14801	16025.5
201.16458	12564.1
203.17943	5882.3
211.1481	12912.1
213.16402	24064.6
215.17955	15154.7
225.16362	8057.6
227.17923	10598.0
229.19437	5400.9
239.17899	12399.9
241.05679	5106.8
241.19495	6152.0
251.18022	7708.8
253.19466	64900.1
255.21049	188807.7
267.20956	6893.2
271.20532	142994.1
273.22153	19359.8
281.22705	10221.6
283.24176	61095.5
285.25833	6193.2
301.25247	17947.1
307.24097	41420.5
325.25171	27936.5
363.30475	50267.5
381.31445	147338.6
399.20166	20721.1
399.32529	1060074.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000277
PEPMASS=399.325348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 20.041; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000277
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000277
SCANS=745
ADDUCT=[M+H]+
EXACTMASS=398.31804790039104
FORMULA=N/A
SPLASH=splash10-006t-0942000000-e5e038c1bfb62ac411a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.05465	164.9
93.07002	426.1
95.04958	134.2
95.0856	2912.3
96.48014	51.5
97.06506	224.1
97.10125	1362.9
98.98415	133.6
99.21539	49.8
101.05984	287.1
101.0963	73.9
105.06995	582.8
106.93063	56.7
107.04919	647.8
107.0856	873.1
109.06486	724.4
109.10121	2270.1
111.04415	603.4
111.08048	174.7
111.11684	1434.1
111.39937	58.9
115.34965	55.5
115.36849	51.5
117.07017	168.3
119.08555	579.0
121.06484	2811.2
121.10117	1203.4
123.0805	385.5
123.11678	1217.9
125.05964	619.1
125.09608	77.8
125.13258	537.3
128.95369	166.5
129.05461	247.8
129.06967	101.5
131.08548	613.6
133.0649	430.2
133.10117	840.0
135.08044	626.7
135.11687	1903.2
137.05963	878.0
137.09621	325.2
137.13243	673.0
139.07524	145.9
143.01045	159.8
143.08505	450.7
145.0647	197.0
145.10114	1093.0
147.08038	1845.6
147.11671	852.9
149.09615	430.8
149.13251	1305.0
151.07428	86.6
151.11189	107.4
151.14809	516.3
153.09105	339.9
155.08543	601.2
157.101	563.9
159.08052	1184.6
159.11678	856.1
161.09599	1182.1
161.13242	614.6
163.11163	502.9
163.14793	815.5
165.0914	153.8
165.16379	415.4
169.10138	272.4
171.08051	597.6
171.1169	497.4
172.18285	61.2
173.09604	3147.7
173.13185	470.0
175.11162	1188.2
175.14771	266.9
177.12761	404.6
177.16359	440.3
179.17955	266.4
181.10213	71.9
183.11679	252.1
185.09654	202.7
185.13245	636.1
187.11166	1357.1
187.14825	423.2
189.09021	103.4
189.12735	541.5
189.16315	160.5
191.10689	759.3
191.14304	168.1
191.17897	486.6
193.12234	148.5
193.19516	298.4
195.11617	195.5
197.13252	220.4
199.07303	342.9
199.11186	566.8
199.1481	481.2
201.12717	811.9
201.16338	280.6
203.14281	328.2
203.17972	266.6
205.12224	377.1
205.15775	90.2
205.19501	578.1
207.13728	74.4
207.2103	408.6
209.13235	259.8
211.1476	310.9
213.05441	343.9
213.1275	636.6
213.16356	464.9
215.14288	933.4
215.18106	203.2
217.11893	93.6
217.15907	235.9
217.19507	124.2
219.1371	254.6
219.21066	354.1
221.2271	102.1
221.83263	58.4
223.1481	156.9
225.16289	319.9
227.1433	926.2
227.17926	429.3
229.15845	676.2
229.19464	80.4
231.13789	653.1
231.17253	189.8
231.20969	185.0
233.15346	243.2
233.22633	343.9
237.16328	220.6
239.17923	94.8
241.15837	586.3
241.19528	453.6
243.17455	433.6
243.21094	122.0
245.15358	557.3
245.19067	114.5
245.22636	594.5
247.17226	105.8
247.242	2008.1
251.17975	561.8
253.19218	132.5
254.00845	64.4
255.17438	750.7
255.21085	121.7
257.18872	152.8
257.22672	201.6
259.16925	486.7
259.24307	186.9
261.1835	136.6
261.25778	605.0
265.19391	76.1
268.18451	57.4
269.18997	1646.4
269.2258	131.5
269.99432	57.3
271.24179	446.5
273.18512	259.1
273.25726	190.2
275.27414	324.2
283.20517	192.5
283.24146	144.5
285.22531	62.8
285.25543	157.5
287.20013	434.6
287.23529	82.7
287.26993	136.3
289.25302	257.2
297.22034	126.4
297.25696	245.1
299.27374	146.4
299.59164	61.2
301.21686	116.8
303.26862	91.4
304.33499	65.7
307.24222	109.1
311.23962	107.3
311.27328	124.0
313.28879	394.6
323.27383	353.2
325.25229	233.6
329.28314	251.3
337.28839	445.9
339.30408	724.0
341.28305	767.8
348.00366	54.8
353.32047	858.3
355.29907	97.2
357.31528	678.3
363.30392	928.8
371.32861	659.7
381.3154	5014.7
398.26059	83.3
398.34119	336.9
399.13251	96.5
399.27438	174.0
399.32596	4344.1
400.35413	85.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000278
PEPMASS=399.325676
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 20.0414; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000278
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000278
SCANS=746
ADDUCT=[M+H]+
EXACTMASS=398.318376044639
FORMULA=N/A
SPLASH=splash10-0532-3964000000-ee98414f5ab5bb90e774
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03938	1025.7
55.05501	10679.7
56.96557	667.2
57.07064	10166.0
59.04988	1096.3
67.05489	19557.1
69.0341	1358.6
69.07053	35894.1
70.06583	848.3
71.04984	2935.6
71.08621	7752.8
73.03986	777.8
74.09702	739.0
78.68098	652.5
79.05474	8696.0
81.07045	63207.6
82.07381	3907.6
83.04951	2946.3
83.08611	19329.8
84.0816	1514.2
84.08902	1051.2
85.06532	29813.1
85.10144	3068.1
86.06006	1000.6
86.09685	2926.8
86.32347	664.6
87.04457	1245.2
88.00421	647.4
91.05458	7276.0
91.60753	692.1
93.07026	21599.3
94.07349	860.2
95.04964	988.2
95.08599	61641.4
96.08924	4002.3
97.06535	7497.9
97.10164	11192.2
98.10465	782.2
99.04415	903.1
99.08085	11284.5
101.06014	1732.9
104.44746	673.7
105.0638	1388.2
105.07021	22911.3
106.07394	1095.4
107.04937	906.3
107.08588	40331.2
108.08923	4027.7
109.06496	6997.0
109.1015	66656.0
110.10493	3226.9
111.04436	1136.8
111.08085	3929.2
111.117	7206.5
113.05956	730.2
113.09634	12331.1
115.07555	3441.5
117.07021	3438.2
119.08578	27220.3
120.08924	1597.5
121.06512	5290.4
121.10137	32662.7
122.10487	2788.7
123.08071	7111.5
123.11697	23407.1
124.12018	1399.3
125.09616	9085.6
125.13226	1299.0
127.11193	10934.6
129.05495	1371.3
129.07005	2932.5
131.08563	14847.5
132.08824	945.8
133.06454	1041.8
133.10136	32948.4
134.10489	3324.3
135.08061	3647.7
135.11694	30877.9
136.12061	3112.5
137.09622	2982.0
137.13277	8119.0
139.11162	1667.0
141.07004	1276.8
141.09077	1343.6
143.08542	10981.5
143.10674	4941.6
144.09016	967.9
145.10121	44542.1
146.10472	4919.1
147.06456	826.7
147.08038	1612.4
147.11684	35683.9
148.12036	5401.2
149.09634	6195.7
149.13249	22234.4
150.13678	942.3
151.07564	2985.7
151.11162	4079.3
151.14835	3953.0
155.0856	4569.0
156.09204	717.9
157.10132	17340.3
158.10522	1525.7
159.08069	935.0
159.1169	42080.2
160.12059	6098.5
161.09654	5441.1
161.13246	32587.6
162.13602	3879.3
162.61049	810.0
163.11217	6355.5
163.14807	14722.1
164.1517	1537.6
165.09088	1659.8
165.12737	3599.1
165.16397	5413.2
167.10609	842.7
169.10141	7628.4
171.1165	15249.4
172.12019	1370.1
173.09636	1441.4
173.13258	24434.8
174.13576	1786.1
175.1125	7591.9
175.14809	15335.6
176.15219	1817.8
177.12759	5036.7
177.16357	8502.3
179.1434	2948.5
181.10118	3314.4
183.1169	8323.2
184.12045	892.9
185.13284	19292.1
186.13635	1519.3
187.11253	1288.6
187.14824	22160.8
188.1508	1800.1
189.12752	9504.2
189.16399	11698.3
190.13167	911.9
190.16785	945.6
191.10643	1031.5
191.14319	5011.8
191.17973	2920.7
192.14554	781.1
195.09895	3071.5
195.11688	4718.1
195.17426	1197.8
196.12184	791.8
197.13226	15562.2
198.1373	1491.1
199.1114	965.8
199.14838	25858.8
200.15175	4037.7
201.12764	3141.0
201.16385	27814.4
202.1671	6466.3
203.14313	16163.9
203.17969	12865.5
204.14682	1390.2
205.15843	3461.7
205.19531	3175.2
207.13858	938.8
207.17419	1353.4
209.13202	6621.4
210.13713	904.7
211.14815	18311.0
212.15099	3061.9
213.12817	3429.9
213.16374	25768.0
214.16766	3443.6
215.14391	8915.9
215.17908	17137.4
216.18304	4011.0
217.15886	14555.6
217.19493	4081.8
218.16187	3027.3
219.17415	7794.4
221.18942	1018.5
223.14832	3806.1
223.16945	1049.5
225.16373	9720.0
226.16762	1163.7
227.14319	3956.7
227.17963	15123.6
228.18318	1678.4
229.15875	18454.1
229.19542	4640.5
230.16275	3358.7
231.17468	12854.8
231.21043	1693.5
232.17738	1248.2
233.15346	888.2
233.18988	4122.0
235.16928	1009.5
235.20465	1380.1
237.1642	6632.7
239.17957	14641.9
240.18364	1677.3
241.15865	1644.4
241.19493	11069.3
242.16322	915.7
242.19818	1693.6
243.17473	9660.6
243.21072	3413.1
244.17717	1215.4
245.19051	3580.2
245.22714	1497.6
247.16928	1163.5
247.20638	920.9
251.17978	12673.8
252.18535	3025.1
253.19493	31977.9
254.19942	8316.7
255.17462	10376.9
255.21129	20595.9
256.17819	1410.2
256.21356	5252.8
257.18994	18125.8
257.22604	5683.6
258.19342	3158.5
259.20493	3883.5
261.1832	1041.5
265.19507	4278.5
267.21115	8267.1
269.19016	26764.9
269.2233	2720.7
270.19339	5726.4
271.20554	49078.9
272.2092	9391.8
273.13266	901.2
273.18698	1183.7
273.22168	7276.7
274.22552	1071.3
275.23544	1038.0
279.20999	4085.1
280.21518	1108.4
281.22586	10865.5
282.23059	985.6
283.20621	4401.3
283.24197	9477.3
284.20953	927.1
284.2457	2902.4
285.22128	9243.1
285.25351	1479.0
287.20047	6684.2
287.23611	4630.7
288.20404	1087.1
289.21725	997.2
293.22647	1817.8
294.23273	957.9
295.24136	4191.3
297.224	5931.6
297.25388	1331.7
299.23599	8715.2
300.24033	1417.6
301.21661	1234.0
301.2518	1750.6
303.23419	1335.8
307.24182	4988.8
309.25696	1281.2
311.23578	3596.6
311.27325	4282.6
313.25424	985.1
315.23059	1107.9
317.24738	913.6
319.22531	1168.5
321.2579	1825.6
323.23932	1151.7
323.27283	8139.6
324.27682	1304.3
325.25232	7085.5
326.25586	1196.7
327.23093	1403.1
327.26895	992.4
329.2843	14927.6
330.28888	3536.6
339.26907	1525.4
341.28384	6370.6
342.28897	932.3
345.45621	835.8
353.2811	1140.1
353.32092	1168.9
357.28003	1535.1
363.26456	2093.2
363.30463	31927.3
364.30698	6239.5
381.31564	136970.6
382.3187	36675.3
394.35236	781.3
398.30847	3343.0
398.34308	6317.8
399.21494	17803.9
399.32639	154817.8
400.21988	3923.3
400.24435	1031.2
400.32434	40379.9
401.23022	1221.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000279
PEPMASS=399.325867
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 20.0416; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000279
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000279
SCANS=747
ADDUCT=[M+H]+
EXACTMASS=398.3185667
FORMULA=N/A
SPLASH=splash10-01pk-1955000000-2624ced1606ef2a6035a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.39585	104.0
71.56392	264.0
74.43243	236.0
76.68562	320.0
77.03941	100.0
77.33282	156.0
78.31135	172.0
78.71648	240.0
80.40625	180.0
81.06824	868.0
81.07986	712.0
81.19068	240.0
82.51255	140.0
82.94106	172.0
82.96098	208.0
83.05154	300.0
83.08414	316.0
84.04179	212.0
84.73024	128.0
85.06301	608.0
85.88511	92.0
86.02702	236.0
88.07646	328.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027A
PEPMASS=399.326186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 20.0419; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027A
SCANS=748
ADDUCT=[M+H]+
EXACTMASS=398.318886195837
FORMULA=N/A
SPLASH=splash10-0002-3945000000-ec170e853a6b5ba38a04
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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325.25287	5588.1
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381.31583	30386.6
399.32623	202344.2
END IONS

BEGIN IONS
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PEPMASS=399.327425
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 20.0431; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027B
SCANS=749
ADDUCT=[M+H]+
EXACTMASS=398.32012470542
FORMULA=N/A
SPLASH=splash10-000t-6933000000-1cb9f701f0a17d42c435
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
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182.10971	9273.6
183.11761	54372.6
184.12526	6728.9
185.1308	7372.4
185.13326	100501.7
186.14105	4441.8
187.06711	3661.1
187.14893	56747.9
189.16463	24756.1
191.14363	5231.5
191.18027	5864.2
194.10992	4804.3
195.11763	18495.2
195.12431	4127.4
196.1255	6192.1
197.13332	62753.9
198.14122	7610.9
199.14899	83070.6
200.15689	3619.5
201.12834	11867.9
201.16469	36791.3
203.14374	4054.3
203.18031	14681.0
205.15945	6198.4
207.11774	5133.0
209.13333	17588.1
210.14108	6079.2
211.14906	82424.6
213.16151	6654.3
213.16472	123260.5
213.58804	3653.2
213.76471	3714.5
215.10503	5030.7
215.14391	6485.1
215.18036	63155.6
217.15945	6490.5
217.19614	5519.6
219.1001	5019.3
220.46643	4331.7
221.07932	4590.8
223.14908	18898.6
224.15677	6820.7
224.75175	3580.2
225.16473	40539.0
226.02094	5622.9
226.17264	4593.8
227.1805	43841.0
229.15947	11806.0
229.19592	7015.5
231.09993	6876.9
231.17546	5875.4
231.21172	5718.0
235.09515	7048.8
237.16476	18744.9
238.17274	6016.7
239.1804	43810.0
239.43585	4049.3
241.19632	23530.1
243.21167	11125.4
245.04784	4512.0
251.18065	13608.6
253.19621	273853.7
253.19954	5222.5
255.21185	297544.8
257.11606	4668.8
257.19098	8470.9
261.11072	15929.6
264.03864	4113.1
265.19632	11382.2
267.13684	16084.1
267.21198	10848.6
269.19116	12716.9
271.13177	8836.3
271.20688	396217.2
273.14722	5055.6
273.22244	23842.4
275.12637	6554.1
279.21185	15132.0
281.08484	5632.3
281.22766	13291.1
283.24323	83357.1
293.22763	4771.4
294.672	3914.4
295.24329	5866.2
297.22275	5577.7
299.2381	7011.4
301.14233	9061.4
301.25388	30076.9
307.24347	45467.1
311.23825	6832.6
311.91495	3818.6
313.17886	15801.8
315.15857	4601.9
325.254	33878.4
353.17395	46304.6
363.3063	68724.8
381.20547	24125.2
381.31696	114871.9
398.49844	3871.5
399.20383	7038.6
399.20685	12181.9
399.21594	637211.4
399.22269	7942.0
399.27313	8868.2
399.32745	1214691.1
399.34436	6729.4
400.2189	3814.5
416.52496	4124.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027C
PEPMASS=400.282211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 20.9979; sirius atomic difference: 2C, -1H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027C
SCANS=750
ADDUCT=[M+H]+
EXACTMASS=399.27491091876703
FORMULA=N/A
SPLASH=splash10-0006-3659000000-4272ade2fd61f4d6210c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.34544	1059.2
59.80833	1065.1
60.16835	1046.5
63.26263	1201.4
63.65192	1166.9
67.05474	2720.9
69.07015	7015.2
70.06564	2102.7
71.04984	1465.6
71.08621	2160.1
72.08105	1986.0
74.09689	1584.8
76.03977	5507.6
79.05454	1687.2
81.07019	13282.3
83.08578	9468.2
84.08132	2585.4
85.02887	1893.7
85.06532	1523.8
86.09703	103201.9
86.10229	2270.9
91.05411	1667.7
92.66303	8415.7
93.07073	8479.3
95.08598	15053.7
97.06491	1623.8
97.1012	1785.2
105.06982	9153.5
106.20233	1164.4
107.08612	13443.6
109.10136	12252.7
111.08089	1344.8
116.07069	2052.4
117.06976	2182.2
119.08608	9564.1
120.0807	2732.2
121.1003	17968.9
123.07971	1496.5
123.11727	4602.1
127.1117	2232.2
128.10699	7177.4
129.0542	1263.2
131.08568	7309.8
132.10217	1226.0
133.10129	13040.4
133.89722	1676.2
135.11612	12485.0
143.08485	1733.9
145.10054	13894.0
147.04308	1800.8
147.11598	19470.4
148.04762	1692.6
149.13139	10981.4
153.0916	4864.7
156.10318	1345.4
157.10126	5813.5
159.08066	1847.6
159.11679	30624.7
161.09578	1519.5
161.13264	21952.4
163.11188	2998.1
163.14745	5331.7
167.0708	2760.6
167.10562	5172.1
171.11617	10598.4
173.13165	11659.4
175.11221	2215.5
175.14761	14046.5
177.12715	1310.6
179.10658	6597.7
183.117	2469.4
185.13097	10186.0
187.14818	9228.7
189.16389	6794.7
191.1434	1551.8
193.12115	5583.6
197.13292	3011.0
199.14856	12999.5
201.16225	14961.1
207.13742	5149.0
211.1474	2438.8
213.12535	7581.4
213.16338	32168.6
215.14354	10291.6
215.17847	8886.4
217.15952	1445.8
219.17351	2284.4
220.83543	1465.4
221.15324	5462.1
223.14729	1966.2
225.162	2842.9
227.14244	2875.4
227.17816	6410.3
229.15903	6361.2
231.13501	10155.6
233.155	8668.9
239.18187	2395.9
241.15865	5494.2
241.19417	2523.4
245.1537	4926.0
245.18283	2597.1
247.16827	8076.1
249.16301	1724.6
253.19505	7694.4
254.20288	35591.0
255.20802	10706.7
259.16693	10352.1
267.17154	1711.0
273.18558	2776.2
279.21024	7798.9
281.22589	27935.9
283.24045	14173.5
285.185	2310.3
295.24081	6039.9
297.22336	2104.8
299.20633	3171.0
299.23578	2023.8
305.22498	24786.0
307.24286	8302.3
313.24924	1965.9
314.25598	1608.8
323.19714	2644.9
323.23566	72305.2
324.24115	1721.5
325.25116	14343.4
330.10602	2146.4
341.24481	337871.7
342.25046	9112.8
359.25995	19297.0
376.40213	1606.9
381.31158	2906.7
382.31635	5513.5
399.32608	2008.3
400.28137	12392.2
400.33453	7172.5
401.23248	1489.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027D
PEPMASS=400.284088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 20.9998; sirius atomic difference: 2C, -1H, 1N, -1O; buddy atomic difference: 2C, -1H, 1N, -1O); potential ISF/adduct/isotope; spectral match to CCMSLIB00017429924, CDCA_tetraethylene glycol [CCS=206.4672393798828] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027D
SCANS=751
ADDUCT=[M+H]+
EXACTMASS=399.276787593884
FORMULA=N/A
SPLASH=splash10-0ugi-1953200000-7872cdff02a33891a037
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.89235	1287.6
64.60053	1616.2
67.05477	1676.2
70.28574	1248.2
73.66663	1683.5
76.03962	5180.3
81.07017	4322.4
91.05424	1838.3
93.07021	6684.7
95.08593	9672.7
102.37939	1650.8
102.46345	1606.9
103.79983	1817.8
105.06996	8247.8
107.08585	10055.1
107.56067	1709.8
109.10149	9453.7
111.07978	1838.6
119.08562	10482.4
121.10152	11058.4
129.06949	2486.9
129.10191	2308.6
131.08527	4012.7
133.10101	11927.7
135.11656	9972.2
143.08549	3041.8
145.10074	6375.4
147.11658	12264.2
149.13216	7068.5
155.084	2475.9
155.21674	1727.9
157.10089	4714.1
159.11668	8905.9
161.13232	8681.4
163.11162	2830.6
169.10066	2181.6
171.1167	9076.6
173.13225	17212.0
175.14763	6422.5
183.11594	2273.9
185.13162	4864.8
187.14801	9388.6
189.16298	3915.3
197.1319	6758.3
199.14775	6368.3
201.16353	11980.2
203.14284	2255.7
211.14751	3011.4
213.16338	4709.0
215.14272	8284.8
215.17874	9482.6
217.15929	2776.4
224.12799	2108.8
225.16351	2328.8
227.17857	3778.8
229.15816	5318.7
243.17465	3934.2
251.17822	3034.6
252.15839	2906.4
267.21033	3300.3
281.22537	10326.7
283.20978	2974.7
283.24142	35618.3
290.17307	1905.1
292.19025	1658.4
297.25681	2714.3
307.24149	24676.0
325.25192	53925.7
382.27374	2942.9
394.991	2380.2
400.28329	53533.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027E
PEPMASS=401.303226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 22.0189; sirius atomic difference: 3C, 2H, -1O; buddy atomic difference: 3C, 2H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027E
SCANS=752
ADDUCT=[M+H]+
EXACTMASS=400.29592600828
FORMULA=N/A
SPLASH=splash10-0kus-2953100000-17b092472c5394751030
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.09599	690.8
55.05502	10602.1
57.03434	4273.4
57.07067	6570.0
59.05005	1385.9
67.05491	17318.6
68.05835	689.9
69.03424	1229.7
69.07058	22769.6
69.6822	7529.5
70.06586	1572.2
70.07415	774.2
71.04985	6772.9
71.08614	4187.9
72.08149	4905.3
73.02911	750.3
75.59907	762.8
79.0549	8508.9
79.33131	751.3
81.07046	52182.8
82.07393	3627.0
83.0498	3225.8
83.08601	17045.7
84.0813	10970.8
84.08929	822.7
85.06529	22260.1
85.10178	1125.3
86.06883	882.7
86.09699	2962.1
87.04426	1089.6
91.0546	6368.0
93.07037	26040.1
94.07325	912.5
95.04969	1851.7
95.08599	82566.7
96.08931	6158.9
97.06509	7693.1
97.10156	14183.0
99.04455	1248.4
99.08086	11895.1
101.06	4529.0
102.09187	3142.1
105.07024	22344.8
106.07357	997.4
107.0493	1351.4
107.08588	47397.5
108.08926	4898.3
109.06507	5124.0
109.10154	57154.0
110.10481	7595.3
111.08083	8776.1
111.11719	4736.6
113.09639	30433.2
114.09165	12481.8
114.09937	2364.6
115.07558	7670.8
115.08713	764.2
117.07028	4065.1
119.08572	25436.2
120.08898	2859.8
121.06506	3641.2
121.10139	41134.6
122.06045	836.3
122.10477	4942.3
123.08067	8080.4
123.11699	21488.0
124.1204	2900.3
125.09628	18153.4
126.09121	1119.5
126.10003	1191.4
127.07516	979.0
127.11197	7306.7
129.05493	1035.2
129.07019	3077.8
129.09149	1006.1
131.08566	15831.3
131.11809	10614.8
132.08904	1621.7
133.06453	927.5
133.10132	33456.0
133.11139	1141.5
134.10461	6075.4
135.08093	8310.2
135.11696	38042.9
136.12039	6577.6
137.0601	988.5
137.0957	3760.2
137.13243	7567.3
139.07481	903.4
139.11172	5081.6
141.0694	1001.7
141.09116	1630.9
143.08582	8356.6
143.10684	7718.1
144.08934	767.2
145.10118	30894.1
146.10468	5837.2
147.08069	3473.8
147.11694	44056.7
148.12067	3777.6
149.09666	6230.5
149.13264	32639.6
150.13597	4791.9
151.07562	3926.3
151.11169	8566.8
151.14821	1745.8
153.09096	1027.7
153.12721	3299.5
155.08534	1764.5
157.1012	21074.2
158.10442	3931.3
159.08089	1669.8
159.11691	39258.4
160.10811	956.6
160.1198	5703.8
161.09628	9656.3
161.10803	906.2
161.13254	34632.7
162.13625	4692.2
163.1123	7357.5
163.14806	17066.0
164.15182	4306.1
165.09103	3650.5
165.12741	4775.4
165.16434	1506.7
167.10606	985.7
167.14325	1388.8
169.10121	6479.0
170.10489	1067.5
171.11694	15924.4
172.11995	1269.6
173.09645	1603.2
173.11905	1345.0
173.13274	22324.4
173.14687	1474.7
174.13609	1721.8
175.11183	30126.0
175.14832	17237.4
176.1154	3855.3
176.15195	4234.3
177.09132	1748.1
177.12791	6248.7
177.1638	8219.6
178.13145	756.1
178.16779	863.9
179.14311	4326.4
181.10126	1602.7
181.12242	823.9
183.11687	9894.8
184.12003	1260.0
185.0959	1482.6
185.13269	19981.9
186.13644	3768.9
187.11194	4075.6
187.14824	25932.1
188.1519	3861.9
189.09128	1236.8
189.12767	13093.3
189.164	16907.8
190.13046	942.6
190.16776	3103.2
191.10649	985.7
191.14322	4556.1
191.17975	1267.8
193.1223	1150.2
193.1593	1061.4
195.11758	4234.0
195.13741	1535.4
196.12163	1355.5
197.13275	11586.6
198.13573	1533.1
199.14822	19592.5
200.15198	5133.0
201.12766	3354.8
201.16396	26044.7
202.1676	5078.3
203.1059	1304.1
203.14352	11566.1
203.17937	12579.9
204.14706	3022.0
204.18257	1775.0
205.12187	1778.2
205.15892	4876.3
209.13243	4776.6
209.1515	915.8
211.14803	15832.8
212.15189	3443.3
213.12981	1608.3
213.16386	53655.5
214.16734	11637.4
215.14516	6539.4
215.1795	18959.9
216.18312	4775.6
217.12268	1281.4
217.15823	9516.0
217.19484	3839.8
218.20045	1092.7
219.1373	876.5
219.1745	4736.4
221.15343	966.2
221.18918	1228.6
223.14769	3003.9
225.12914	921.6
225.16411	11237.1
226.16811	3181.2
227.14351	2872.0
227.17969	11252.7
228.1824	3731.3
229.15887	20199.9
229.19403	8840.8
230.16196	3987.7
230.19827	982.9
231.13893	1232.1
231.17435	37966.7
231.21011	1637.9
232.17772	5526.7
233.15244	893.4
233.18936	1332.2
235.16885	1027.3
237.16371	6279.0
237.18456	950.8
238.16718	3093.9
239.17952	16436.8
240.18271	3770.5
241.15938	1615.2
241.19472	17896.9
242.19829	4605.3
243.17445	8742.9
243.21016	5808.3
244.17723	1357.0
244.21422	1126.9
245.15416	1393.9
245.19049	3272.9
247.16954	1228.6
247.20581	1876.3
249.16307	1656.5
249.18604	1831.1
251.17883	7780.3
252.18436	3026.4
253.15724	1179.4
253.19525	20761.5
253.22026	919.8
254.19829	6405.5
255.17506	4622.3
255.21118	15827.3
256.17841	3269.6
256.21362	4747.6
257.19	28592.9
257.22418	5509.6
258.19354	8919.3
258.23114	1561.2
259.20557	8487.6
260.2084	1542.7
261.18512	1276.7
263.20117	4053.2
265.1954	4629.7
267.17401	1756.6
267.21194	3391.9
268.21497	1175.1
269.19016	17242.7
269.22629	4370.7
270.19363	4602.7
270.22708	749.6
271.14438	1144.9
271.20575	19541.2
271.23734	1336.1
272.13879	1028.2
272.20865	6793.7
273.185	5067.5
273.22086	8834.4
274.18823	1031.1
274.22382	1545.6
275.20029	3404.8
275.23639	1283.2
277.19431	1376.8
279.20825	878.2
281.19299	2533.7
281.22617	7660.5
282.23059	3899.3
283.20709	9138.1
283.23785	8057.3
284.21014	1405.6
284.24478	2816.1
285.18518	3931.0
285.22183	3263.7
285.25763	1276.3
287.20099	6771.0
287.23364	2047.3
289.25092	797.2
291.20834	1629.8
293.22528	964.3
295.20557	5341.8
295.24167	6983.1
296.24362	1645.5
297.22131	5141.6
297.25305	2073.9
298.22412	1052.5
299.20383	1367.8
299.23709	7624.3
299.26791	885.4
300.23871	1288.2
301.21655	1637.4
301.25214	1448.6
302.25787	781.0
303.23383	1169.6
305.2236	1410.8
307.24261	6997.3
309.22119	5501.4
309.25629	1485.9
310.22607	1397.9
311.23801	4423.7
313.21762	2220.4
313.25262	8389.5
314.25778	1421.5
315.23309	1178.7
321.25903	3979.5
322.26431	1041.6
323.23608	7426.9
323.27365	4927.3
324.24246	973.2
324.28494	3687.4
325.25223	11511.0
325.29004	3233.1
326.25562	1728.3
327.23117	3697.6
328.23541	1793.4
329.24789	1293.4
330.28818	857.4
337.25122	2757.5
339.26883	1413.8
341.24713	2745.7
341.2822	1114.2
341.31775	1476.7
347.27396	18775.4
348.27777	3075.0
348.32706	3697.6
355.26315	3788.6
357.27805	1030.2
361.10934	947.5
364.26843	1141.0
364.31097	6607.0
365.28366	93998.3
365.35062	6016.7
366.28787	24233.5
366.3298	2028.2
382.20807	1149.2
382.2804	2815.2
382.3194	17383.7
383.22485	12259.6
383.29413	114186.7
383.3324	32352.2
384.22107	3956.9
384.29456	28383.4
384.33545	8627.6
400.21304	14434.0
400.28998	2987.2
400.35687	26417.2
401.18976	7179.6
401.22882	70015.6
401.27777	16533.5
401.30405	47086.1
401.34689	18854.4
402.23001	16258.8
402.30853	21383.9
402.34845	6128.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027F
PEPMASS=401.346433
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 22.0621; sirius atomic difference: 4C, 6H, -2O; buddy atomic difference: 1C, 10H, -2O, 1S); spectral match to CCMSLIB00005464966, "(3R,5R,7R,9S,10S,12S,13R,14S,17R)-17-((2R)-7-hydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027F
SCANS=753
ADDUCT=[M+H]+
EXACTMASS=400.339132920697
FORMULA=N/A
SPLASH=splash10-0zgj-3932200000-6da4bd633132b94656c2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05495	7093.0
57.07068	3945.6
59.04992	1431.4
67.05484	12921.3
69.03414	830.2
69.07054	14807.1
70.05875	1097.3
70.06216	4188.2
70.06573	1208.0
71.04969	2607.4
71.08588	2159.7
72.08139	806.1
74.4552	651.5
79.05476	6490.8
81.07039	34352.0
82.07379	1512.6
82.80704	733.3
83.04984	1307.6
83.08604	11528.7
84.08121	2690.8
85.06523	12609.5
85.10186	927.0
85.90127	692.1
86.09684	777.4
87.04449	1321.7
89.05981	675.6
91.05477	4619.3
93.07031	18652.1
94.07376	1181.8
94.57319	585.3
95.04959	748.5
95.07973	1086.9
95.08593	42000.5
96.08925	1382.2
97.06531	5134.5
97.10167	5020.1
99.08087	4117.5
101.06004	5312.2
105.07027	9459.3
106.07355	1044.2
107.08579	27877.4
108.08925	4039.3
109.06513	1283.6
109.10141	41242.8
110.10506	3292.3
111.0444	893.0
111.08076	4332.5
111.11024	736.1
111.11722	3401.6
113.09649	5970.1
115.07553	6565.5
117.07021	1542.3
119.08575	15966.3
120.08088	924.4
120.08908	1001.5
121.06513	851.6
121.1013	25083.4
122.10488	3140.7
123.11689	16316.6
124.12055	1051.9
125.0602	598.6
125.09588	5067.6
126.09151	1486.9
127.11196	8980.0
128.11549	842.1
129.09073	2214.4
131.08582	7729.4
133.10117	18289.0
133.11032	1030.2
134.10497	3167.0
135.08051	747.8
135.11685	28517.4
136.12074	3619.8
137.09633	736.7
137.13245	4427.5
139.11176	1039.5
143.08521	2822.1
143.10695	4232.2
145.10129	14879.0
146.10461	3159.0
147.11665	26268.8
148.12056	3238.3
149.09587	1133.3
149.13248	24590.4
150.13602	4376.1
151.11186	3005.6
151.14827	1571.5
155.08508	602.3
157.10109	6169.3
158.10474	838.0
159.11679	18073.8
160.12035	3569.1
161.09662	1386.8
161.13237	29898.4
162.13603	4014.9
163.11188	1463.9
163.14801	15576.1
164.15146	1197.1
165.09085	838.3
169.10191	807.3
171.11676	5053.4
172.12006	837.8
173.09538	748.7
173.1329	10467.8
174.13606	1044.4
175.11227	3383.3
175.14816	17359.1
176.15158	1470.2
177.12781	3428.0
177.16365	7233.2
178.06197	768.6
179.14403	1169.7
183.11679	1081.9
185.13257	6170.7
186.13745	715.5
187.14809	14724.0
188.15158	3158.6
189.12788	815.5
189.16377	19988.7
189.17952	1053.1
190.16789	3316.6
191.14368	1244.2
191.17905	1120.8
193.15958	1417.0
197.1326	3537.0
198.13647	1044.1
199.14818	7202.6
200.15182	1590.5
201.12637	810.8
201.16374	19648.2
202.16824	4235.1
203.1432	1284.2
203.17937	16210.8
204.18394	1507.0
205.15953	1230.9
209.13312	893.0
211.14879	2663.7
212.15143	889.5
213.16371	9687.5
214.16774	3095.3
215.14418	1184.9
215.17926	21727.2
216.18361	3344.0
217.15973	997.9
217.19582	4543.5
219.17387	2392.9
221.18875	810.0
223.16943	702.5
225.16348	1507.5
227.17908	7809.4
228.18346	2770.8
229.19527	7903.7
230.19952	1231.4
231.17482	4117.8
233.15157	806.6
233.19003	2316.8
237.18571	1389.4
239.17883	1576.9
239.20105	865.1
241.19414	5598.4
242.19891	1191.8
243.21054	6525.2
244.21172	1416.0
245.18933	1172.7
247.16891	723.2
247.20558	1440.3
251.20148	2967.9
253.19547	5140.1
254.19966	2707.1
255.18242	1039.6
255.21049	14414.0
256.21426	4932.3
257.19113	1241.2
257.22678	11275.4
258.23016	3151.0
259.20697	790.2
261.18533	776.1
265.07059	1526.4
265.21802	822.9
267.2121	1282.6
269.19086	882.3
269.22681	3161.0
271.20645	3755.0
271.24014	1138.2
272.20892	1115.4
273.22049	8081.3
274.22559	882.7
275.23749	1282.0
281.22601	1316.9
283.24237	5387.5
284.24533	863.9
285.25916	964.1
287.23804	962.4
291.23282	2590.1
295.24368	782.4
297.2562	919.6
298.26071	756.0
301.25272	1242.9
305.24808	1354.4
307.24332	2681.5
309.22269	890.1
310.10388	4038.5
319.26617	1654.6
325.25323	3789.6
325.28918	1496.9
347.20441	813.5
347.27234	1278.9
359.19092	815.7
364.30923	2652.7
365.21326	863.7
365.28436	14668.9
365.32245	8643.2
366.28732	4266.5
366.32504	2746.4
382.20938	976.3
382.31952	10537.1
383.22058	15318.7
383.29379	14425.3
383.33234	34775.5
384.22412	3654.2
384.28918	4658.4
384.33823	10774.9
400.21613	6619.9
400.32925	8071.8
400.36313	5167.1
401.14761	914.6
401.23117	34723.1
401.34302	78402.4
402.22903	7677.4
402.30234	2249.8
402.34598	21731.5
403.24728	1145.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027G
PEPMASS=403.318621
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 24.0343; sirius atomic difference: 3C, 4H, -1O; buddy atomic difference: 3C, 4H, -1O); spectral match to CCMSLIB00005465364, "(3R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-dihydroxyheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027G
SCANS=754
ADDUCT=[M+H]+
EXACTMASS=402.31132146
FORMULA=N/A
SPLASH=splash10-00kk-0973000000-aa9c138742e594496b78
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.08888	2431.0
96.06905	68.0
96.0953	114.0
97.07228	69.0
97.10586	275.0
98.09805	74.0
99.03308	67.0
99.08264	321.0
99.11661	64.0
102.00309	81.0
105.07433	4133.0
106.07745	635.0
107.08919	5866.0
108.09425	391.0
109.10514	3370.0
109.71422	72.0
110.09657	69.0
110.11566	149.0
111.08509	259.0
111.11923	292.0
112.09196	71.0
113.09892	6955.0
114.10303	592.0
115.06108	143.0
115.12635	81.0
117.03238	140.0
117.07354	779.0
118.08009	89.0
119.08807	6586.0
120.07027	175.0
120.091	630.0
121.07176	318.0
121.10414	4653.0
122.10702	416.0
123.08407	231.0
123.11961	1892.0
124.11246	155.0
124.12496	135.0
124.99776	78.0
125.09764	306.0
127.10634	116.0
128.06696	259.0
128.12195	79.0
129.07283	959.0
129.24408	68.0
130.04768	72.0
130.07526	200.0
131.08698	4409.0
132.0914	480.0
133.03667	144.0
133.10263	9175.0
134.06746	74.0
134.10806	1041.0
135.11897	5510.0
135.99516	143.0
136.08798	113.0
136.12201	663.0
137.07643	129.0
137.08772	131.0
137.13347	452.0
138.00217	72.0
139.11522	897.0
139.44852	64.0
140.1143	147.0
141.07397	295.0
141.13029	196.0
142.08191	471.0
143.08763	4024.0
144.09016	724.0
145.03146	121.0
145.10336	12005.0
145.13684	68.0
146.10574	1024.0
147.1192	13257.0
147.17766	119.0
148.12225	1393.0
149.09903	405.0
149.13554	3964.0
150.13736	463.0
151.11401	573.0
151.15376	292.0
152.15506	72.0
153.07664	117.0
153.12997	1286.0
154.08122	243.0
154.13091	237.0
155.08511	765.0
155.13515	106.0
155.6902	80.0
156.09453	575.0
157.10355	6134.0
157.50288	77.0
158.10635	838.0
158.14259	71.0
159.11908	13304.0
160.12175	1422.0
161.13408	10894.0
161.26277	79.0
162.13626	1266.0
163.11108	318.0
163.14955	2046.0
164.1532	226.0
165.06155	83.0
165.12709	408.0
165.16608	110.0
167.08284	155.0
167.14685	255.0
168.02643	66.0
168.10387	137.0
168.14653	114.0
169.10304	3902.0
170.02374	74.0
170.10835	1024.0
171.04736	83.0
171.11891	9874.0
172.07582	64.0
172.12111	1866.0
173.09102	252.0
173.13443	9079.0
174.13799	1372.0
174.47385	94.0
174.90031	74.0
175.06374	70.0
175.08504	135.0
175.11714	532.0
175.14861	5165.0
176.15358	609.0
177.07965	78.0
177.12923	616.0
177.16122	865.0
178.12756	64.0
179.1458	246.0
179.18494	66.0
180.04492	64.0
181.10277	492.0
182.0849	101.0
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183.06787	272.0
183.11668	6489.0
184.08453	133.0
184.12383	1216.0
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186.13628	2287.0
186.59528	81.0
187.15025	14585.0
187.50044	94.0
188.09938	121.0
188.15115	2496.0
189.16399	3939.0
189.91115	67.0
190.13235	147.0
190.17232	654.0
191.14748	444.0
191.18301	470.0
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194.10794	146.0
195.11707	798.0
196.11974	379.0
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198.13625	1227.0
199.05255	75.0
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200.15376	1678.0
200.62686	64.0
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205.22588	83.0
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210.13847	556.0
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212.15363	775.0
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215.17897	6127.0
216.18333	936.0
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224.15271	529.0
225.07698	69.0
225.164	4046.0
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228.1861	1893.0
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424.21466	64.0
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1882.5238	82.0
1943.29675	69.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027H
PEPMASS=403.318358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 24.0341; sirius atomic difference: 3C, 4H, -1O); spectral match to CCMSLIB00005465364, "(3R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-dihydroxyheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027H
SCANS=755
ADDUCT=[M+H]+
EXACTMASS=402.311058
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027I
PEPMASS=403.318688
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027I
SCANS=756
ADDUCT=[M+H]+
EXACTMASS=402.3113878
FORMULA=N/A
SPLASH=splash10-0l0b-0971000000-3004bd7410b614142f5f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027J
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 24.0349; sirius atomic difference: 3C, 4H, -1O; buddy atomic difference: 3C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027J
SCANS=757
ADDUCT=[M+H]+
EXACTMASS=402.31186143
FORMULA=N/A
SPLASH=splash10-000b-1896100000-9f31971b7f5d02ad3ac6
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB0000000027K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027K
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EXACTMASS=402.31243703
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INSTRUMENT_MODEL=maXis impact
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BEGIN IONS
TITLE=GNPS2LIB0000000027L
PEPMASS=403.319931
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027L
SCANS=759
ADDUCT=[M+H]+
EXACTMASS=402.31263106
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SPLASH=splash10-052r-0984100000-bc04d0bef82ab87b6ab3
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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596.28455	124.0
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663.19684	168.0
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874.98779	228.0
1241.16956	172.0
1292.073	248.0
1312.68982	264.0
1382.59692	204.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027M
PEPMASS=403.320157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 24.0359; sirius atomic difference: 3C, 4H, -1O; buddy atomic difference: 3C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027M
SCANS=760
ADDUCT=[M+H]+
EXACTMASS=402.31285694
FORMULA=N/A
SPLASH=splash10-052s-1984100000-9371a3dd5d91dce7f590
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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479.39139	120.0
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485.24106	136.0
512.30945	260.0
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610.13049	184.0
641.21838	136.0
1034.10986	228.0
1186.05334	228.0
1353.03931	284.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027N
PEPMASS=403.322212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 24.0379; buddy atomic difference: 3C, 4H, -1O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465364, "(3R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-dihydroxyheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027N
SCANS=761
ADDUCT=[M+H]+
EXACTMASS=402.314912276488
FORMULA=N/A
SPLASH=splash10-0gb9-3955200000-b0e7dedc05f6783f7b23
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.0344	1449.4
57.07078	3361.1
59.04999	775.6
64.90801	692.4
65.21956	764.2
67.05491	9281.6
69.07061	7607.8
70.06592	840.7
71.04982	3374.5
71.08627	1295.0
71.85654	601.8
76.29427	659.8
79.05494	3123.7
81.07042	27842.3
81.07474	1049.8
82.07393	1631.0
83.0499	918.1
83.0861	12722.9
84.08144	1280.3
85.06535	11072.2
91.0545	5631.6
93.07034	17616.6
94.07386	1001.1
95.05003	1103.2
95.08595	53482.2
96.08964	4180.6
97.06567	2960.4
97.10157	11368.6
99.08088	6721.4
99.64382	747.3
101.06036	888.7
105.07027	13601.9
106.07365	1297.7
107.08592	26813.8
107.09329	993.8
108.08917	1384.7
109.06526	1571.6
109.10149	25756.0
109.30972	736.8
110.10496	2612.5
111.04491	834.9
111.08079	5824.2
111.11754	1105.3
113.09637	31103.3
114.0925	821.9
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115.07561	737.4
117.0706	2880.8
119.08566	17185.6
120.08958	1022.9
121.06507	687.8
121.1013	24571.9
122.10538	3127.4
123.08089	2750.4
123.11704	13822.2
124.12006	1032.1
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127.09496	908.2
127.11254	785.5
129.09177	3236.5
131.08578	7810.2
132.09016	1055.7
133.06575	1706.1
133.10135	21587.3
134.1048	2641.1
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136.12053	3171.2
137.09691	3257.3
137.1333	4359.7
139.11208	3492.6
143.08591	5305.9
143.1073	4746.5
145.10121	23081.0
146.10527	2963.3
147.11685	27440.1
147.12804	1124.8
148.12077	3357.5
149.0965	2643.6
149.13252	16541.3
150.1366	3094.8
150.26741	686.2
151.07616	1228.6
151.11166	5779.8
153.1279	1350.2
155.08626	1547.9
155.10619	766.2
157.10115	8368.6
158.10403	1157.5
159.11688	20979.9
160.12045	2924.4
161.09621	947.4
161.13251	21135.8
161.14536	949.1
162.13649	2988.4
163.11305	753.0
163.14815	15622.5
164.07027	813.3
164.15265	1523.2
165.09142	989.4
165.12788	2817.8
167.14357	1152.0
168.10127	1198.0
169.10185	3161.0
171.11685	9384.1
173.13272	12513.0
174.13632	1417.7
175.11223	3480.4
175.14827	12545.6
176.11566	753.0
176.15291	1088.4
177.12747	1203.6
177.16373	1414.9
179.14331	1087.0
183.1176	4790.0
185.13254	14001.0
186.13701	1513.1
187.14825	20252.1
188.15218	3871.9
189.09138	918.7
189.12737	1330.6
189.16449	8785.5
190.1671	1004.2
191.10771	925.4
191.1431	1377.4
195.11726	1331.6
197.13336	4881.2
199.14819	18224.3
200.15239	2852.2
201.16371	20074.6
202.16739	3866.1
203.14381	1508.8
203.18021	4808.1
205.15965	3647.7
211.14906	4038.2
213.13106	746.6
213.16379	21157.1
214.16792	3824.2
215.1474	1884.7
215.17953	48005.9
216.18243	8126.5
217.1227	721.5
217.15962	1663.2
217.19534	1472.9
219.17508	1446.8
223.14828	951.1
225.16454	3757.3
227.17938	14977.7
228.1834	3316.4
229.19478	8840.6
230.19963	1237.0
231.1738	4956.3
231.21184	1232.1
237.16461	1150.9
239.17967	11512.8
240.18285	1071.1
241.1949	26931.6
242.19917	5830.0
243.17532	1403.0
243.18839	949.9
243.21054	11163.6
244.2151	1357.5
245.19151	2915.7
251.18068	1595.1
253.19485	17070.4
254.20033	3465.8
255.17502	1415.9
255.21062	22136.0
256.21381	5455.7
257.19034	5870.1
257.22604	2697.0
258.19534	1024.1
258.2312	874.2
259.20551	11799.3
260.20847	1167.1
265.19638	3755.8
267.2106	6872.8
269.19052	2613.5
269.22733	3027.0
271.2052	11321.4
272.21106	1752.3
273.22095	8711.7
274.22626	1255.9
275.20187	1279.5
277.21881	1096.6
279.21191	3021.7
281.22833	3767.8
283.21405	1011.6
283.24161	6046.0
284.24695	989.6
285.22351	1758.5
287.20279	949.4
289.21909	1750.8
293.22595	4107.7
295.2439	3469.5
296.24573	1096.1
297.22467	1565.5
297.25729	967.1
299.23801	2833.1
302.25772	864.2
307.2428	3312.1
309.19083	960.8
309.25604	6676.8
310.26193	1620.7
311.23767	3319.7
313.25327	1705.5
315.22943	903.7
321.25482	965.2
322.2551	1190.1
323.27542	1747.6
324.27948	1240.3
325.25369	4844.2
326.25696	1200.5
327.27087	2852.5
329.24954	1045.1
339.2688	1337.3
339.30756	1534.1
341.28589	1176.0
343.26471	1320.5
349.289	44659.3
350.29205	11645.2
359.30261	842.1
361.11264	958.4
366.2886	1277.1
366.32843	1056.6
367.29962	136242.7
368.26147	2344.4
368.30307	33958.1
384.2977	2738.1
384.33823	7136.8
385.23456	3839.2
385.31046	81854.7
386.26996	1102.9
386.31381	21647.3
402.23001	5797.6
402.36526	55050.5
403.20706	8300.6
403.24789	25798.9
403.32339	68487.7
403.36182	5193.2
404.20969	2939.0
404.24854	1385.0
404.28326	1314.8
404.32556	19021.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027O
PEPMASS=404.279053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 24.9948; sirius atomic difference: 1C, -1H, 1N; buddy atomic difference: 1C, -1H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027O
SCANS=762
ADDUCT=[M+H]+
EXACTMASS=403.271752734375
FORMULA=N/A
SPLASH=splash10-014j-2957200000-17235ac4d3cdd86eb3e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.9923	617.3
55.05503	4531.6
56.05831	731.3
57.03413	899.1
57.07066	1327.0
57.20325	592.5
67.05491	4606.5
69.07057	7335.3
70.03057	3973.8
71.0498	2766.9
71.08633	618.4
79.05486	3583.8
80.504	614.2
81.07049	22720.2
82.06582	971.8
82.0737	816.3
83.04939	1083.4
83.08612	6144.3
84.08127	652.0
85.06119	544.9
85.06551	7858.6
91.05475	3870.2
93.07041	13472.5
95.08593	35874.3
96.0891	1225.6
97.06507	1569.5
97.10177	8095.5
99.04429	1678.6
99.08084	4457.8
101.06014	2574.4
105.07029	13865.3
107.08593	19544.3
108.08915	1388.9
109.06538	984.7
109.10147	18549.5
110.10488	1271.6
111.08065	4369.4
111.11751	778.2
113.08926	828.6
113.09647	19484.8
114.09982	942.2
117.07007	2965.7
119.08575	14065.3
120.08083	3351.2
120.08913	929.5
121.06526	1048.6
121.1014	20074.8
122.10523	936.7
123.08086	3430.8
123.11731	10135.8
125.09624	9400.8
129.06972	783.1
129.09116	3240.6
131.08571	8235.5
133.10117	15071.3
134.10454	1139.1
135.08057	3053.1
135.11696	17408.3
136.12019	1265.4
137.09587	1342.4
137.13284	1541.6
139.11186	914.9
143.08521	4884.9
143.10669	1461.2
145.10126	26611.9
146.10457	2960.9
147.10558	1017.0
147.11691	24973.5
148.12085	2883.1
149.09613	16238.7
149.13263	13167.2
150.13652	766.1
151.11201	3715.6
157.10106	9009.3
158.106	1155.6
159.11688	19851.1
160.12019	868.5
161.09543	884.5
161.13263	15960.5
162.13664	817.7
163.11171	1590.4
163.1481	10051.6
165.09148	1239.1
165.12735	1668.6
166.08562	902.8
169.10182	3317.2
171.11702	9818.3
173.09615	1306.3
173.13274	10077.4
174.05553	904.9
175.112	1102.6
175.14847	6948.1
177.12752	1074.3
177.16368	1097.9
179.10686	789.1
179.14325	697.1
181.10106	783.5
181.12253	830.9
183.11703	5072.6
185.13278	13189.9
187.14815	13664.3
188.15211	1445.0
189.12636	889.3
189.1638	5320.9
195.11722	2536.8
195.13647	926.2
197.132	6664.4
199.13203	1183.0
199.14851	18822.9
200.15146	2682.8
201.16376	13473.6
202.16725	1002.8
203.1429	2781.8
203.17914	3277.2
205.15906	2840.3
207.11699	661.5
209.13309	5908.0
211.14787	4344.9
213.1638	15775.7
214.16542	4193.4
215.14658	904.5
215.17972	32742.2
216.18317	5261.3
217.15898	3115.5
217.19455	1309.2
219.17422	948.9
221.15413	835.4
223.14828	1207.2
225.16321	5529.2
227.14288	3165.2
227.17957	8403.7
228.17722	1457.4
229.15889	1421.3
229.19496	4644.7
231.17401	3298.7
235.14857	1286.8
235.16914	1051.3
237.16428	1547.5
239.18018	8843.9
240.18181	1107.9
241.15898	1057.5
241.19547	14056.3
242.198	4050.4
243.21112	6009.0
245.15379	2618.0
245.19266	891.8
246.18686	943.7
247.16887	1116.6
249.16347	830.2
251.17958	2447.4
252.17517	3484.3
253.19536	8759.2
254.19989	3591.9
255.21033	11559.6
256.21481	1519.9
257.19055	4873.0
257.22687	1067.9
259.1687	1123.1
259.2056	4036.2
260.20984	1182.3
261.18503	1082.4
265.19235	2671.6
266.19684	830.4
267.21078	3264.1
268.21332	868.9
269.19086	1579.2
269.22586	1052.4
271.20538	7545.5
272.20892	1262.4
273.18704	829.0
273.22076	4217.6
279.21121	3785.3
280.20657	683.4
281.22552	3025.6
283.20862	779.0
283.24146	4480.7
285.22247	1448.7
289.2189	910.8
291.88251	732.9
293.22607	4598.0
294.22629	2761.6
295.24213	2711.2
297.22067	767.7
297.25623	895.2
299.2359	1616.3
305.22723	3853.6
306.22668	970.7
307.24097	3421.5
308.23764	1500.2
309.2576	7519.4
309.28864	794.1
309.62112	777.7
310.2153	913.3
311.23581	1294.3
313.25397	727.5
322.21588	1751.1
322.25278	36407.6
323.23206	931.7
323.26215	7224.5
325.25128	3136.3
325.28638	1339.8
329.24585	1137.7
332.23795	6104.5
333.22186	3729.0
339.23309	2137.6
339.3056	943.9
340.2648	8614.5
341.24536	7232.6
342.27914	4024.1
349.2887	24272.5
350.24802	15421.7
350.29221	6417.8
351.22791	10313.0
355.26279	803.4
367.29947	79619.1
368.25806	20102.5
368.30341	24266.2
369.245	13185.3
369.30615	3114.8
370.24762	962.3
374.24948	1010.7
385.2316	2567.0
385.30969	53753.8
386.26819	14630.6
386.31421	14042.9
387.25525	10491.1
387.31897	913.6
388.25659	1033.2
403.20584	2275.8
403.24567	20482.6
403.32043	44301.1
404.24252	2902.3
404.27893	5636.4
404.32309	11604.9
405.17511	899.4
405.22452	2051.4
405.26328	17349.5
429.2312	1119.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027P
PEPMASS=405.262909
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[2 Conflicting Annotations, See Library] Candidate bile acid C23_dihydroxy (delta mass 25.9786; sirius atomic difference: 1C, -2H, 1O; buddy atomic difference: 1C, -2H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027P
SCANS=763
ADDUCT=[M+H]+
EXACTMASS=404.255608935547
FORMULA=N/A
SPLASH=splash10-0pvi-2944000000-f094a1b0a11302525a24
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01883	1263.5
55.05503	8496.8
57.03429	1264.8
59.06104	1267.1
59.141	1161.1
59.41293	1070.6
66.28494	1117.8
67.05454	18091.1
69.07019	11311.8
70.06209	2172.1
70.06593	9937.9
71.01357	5872.4
71.04988	5653.4
71.08592	1270.1
72.08131	4982.0
79.05432	12589.4
81.03427	2122.6
81.06999	51533.1
82.07364	2315.9
83.05001	6758.7
83.08632	6545.2
84.08131	3360.6
85.02908	1353.9
85.06487	12324.0
86.09643	19622.2
87.0446	1643.9
89.02339	15511.5
91.05502	9640.9
93.06985	43636.7
94.07396	1990.5
95.05001	8602.5
95.08547	68574.2
96.08958	2155.2
97.06572	7363.7
97.10193	6486.8
99.04388	12420.0
99.08092	4303.2
101.05956	11155.3
103.44746	1180.7
105.06985	37712.1
106.07421	2090.2
107.04931	12343.5
107.08548	55075.6
108.08961	2984.7
109.06477	15205.9
109.10118	35767.2
110.10548	2342.6
111.0803	10007.2
113.06091	2300.4
113.09745	2660.1
115.07618	1706.5
116.07124	1500.0
117.07141	7266.4
119.08567	35944.9
120.08191	6365.5
120.0899	2566.7
121.06487	15774.8
121.10121	42489.0
122.1051	4471.9
123.08051	27005.3
123.11829	17215.4
124.07664	2370.1
125.06055	2477.5
125.09618	10132.1
126.02209	15101.6
127.07656	3178.7
129.0715	7057.8
131.07683	2204.4
131.08557	31132.1
132.09044	1993.7
133.06612	5531.0
133.10133	52942.6
134.10582	2546.5
135.08047	10894.1
135.11703	40166.7
137.06042	2869.2
137.09653	17094.5
137.13412	2112.0
139.07553	11660.3
139.11261	2785.8
141.09302	2265.0
143.07442	1954.9
143.08559	24133.1
145.06557	2007.6
145.09082	2266.3
145.10115	50264.5
146.10674	5247.4
147.08075	9431.4
147.11693	52968.3
148.12196	2678.2
149.00418	1332.0
149.06093	2452.8
149.09622	14643.0
149.13248	16395.3
150.13722	1564.4
151.04022	1560.3
151.07521	10446.9
151.11368	9032.0
152.53848	1359.4
153.09117	11750.6
153.12862	1704.6
155.07399	2535.9
155.08546	18846.6
155.10815	1643.4
157.1011	53106.3
158.10629	5973.4
159.08121	5543.0
159.11685	54190.2
160.12222	6134.5
161.04968	1678.4
161.06178	6766.3
161.09639	11620.3
161.13237	31542.1
162.13675	4422.7
163.07574	2146.4
163.1015	2271.6
163.11171	13153.2
163.15042	6657.7
165.09311	8798.3
165.12923	7744.8
167.05945	1894.8
167.0721	8786.9
167.1066	23930.6
169.07285	4928.1
169.08618	85062.6
169.10294	16833.1
169.64795	1438.8
170.09154	2927.9
170.10721	2609.7
171.08211	2117.7
171.10368	3423.1
171.11668	28899.9
172.12297	1699.1
173.09868	11535.7
173.13245	30046.4
175.11176	28110.3
175.14857	13874.1
177.12737	15295.7
177.1656	2194.8
179.07259	1818.0
179.08627	1414.2
179.09123	1839.8
179.10669	27067.9
180.11336	1673.3
181.08817	2947.1
181.10455	8343.7
181.12468	8751.6
183.11964	22026.6
184.12263	2885.4
185.09851	5826.2
185.13255	27814.5
186.13898	2264.4
187.11397	6381.8
187.14845	19681.0
189.1274	12534.8
189.16399	11216.9
191.07309	1711.9
191.10648	11973.5
191.14621	8116.4
193.10785	2881.4
193.12248	14243.6
195.0303	2407.9
195.06702	1875.9
195.11969	12661.2
195.14099	3076.1
197.13284	29967.6
198.13878	2603.4
199.11453	2249.9
199.14854	27216.3
200.1546	5828.2
201.12718	14689.3
201.164	19160.8
202.13373	1893.6
203.07333	8118.9
203.10938	2608.1
203.14586	7793.6
203.18234	2501.6
205.10593	1756.0
205.12498	6931.5
207.11935	5680.5
207.14073	7749.5
209.0829	1774.1
209.13362	20774.1
209.15141	2392.1
210.13943	2033.1
211.1138	2533.4
211.14792	27945.5
212.15514	2248.9
213.09442	1867.6
213.13098	9109.8
213.16394	17177.6
215.14339	18111.5
215.18044	3819.0
216.104	2026.9
216.14919	2622.0
217.12517	4777.2
217.16185	8976.5
218.16418	1826.5
219.14159	3055.8
219.17673	3230.8
221.13515	3131.4
221.15465	1837.0
223.11548	2959.0
223.14856	12840.3
224.15387	2096.2
225.1304	5746.9
225.16394	13759.4
226.17113	2063.5
227.1431	15844.3
227.18309	8328.1
229.15932	12794.9
230.16531	1482.7
231.17764	5605.6
233.15714	6646.5
235.15126	6898.8
235.17278	5734.4
236.15527	1381.2
237.12923	1861.2
237.1671	6772.9
238.17041	1999.3
239.14618	7368.5
239.1825	7299.3
241.12503	1940.8
241.1584	11222.1
241.19899	9633.1
242.20132	1934.2
243.1376	12217.5
243.17381	9602.4
243.21274	5243.0
244.18022	1829.2
245.1534	9630.1
247.17267	8004.8
249.16669	6384.1
250.17323	1799.0
251.17912	19226.0
252.18527	9727.5
253.16147	7135.0
253.19482	31596.0
254.20219	6757.9
255.17824	5433.0
255.21011	16616.1
257.15399	9460.2
259.17392	6892.7
261.1655	2407.8
261.18866	4650.6
263.181	2094.8
265.19675	1777.6
267.17703	3256.4
268.18304	2916.5
269.18939	27744.5
270.19827	7076.2
271.17282	6465.5
271.20911	14254.0
273.19098	1995.1
273.22363	2697.4
275.18344	1648.2
277.16208	2252.5
279.17752	2980.8
280.12189	7406.8
281.12543	1826.0
281.15707	1608.8
281.19727	2545.3
281.22525	18815.5
282.09897	1827.0
282.23309	2904.7
283.17465	2758.3
283.2088	5660.6
283.24551	7422.1
285.18845	6927.2
287.19998	13937.7
291.21021	15365.1
293.19568	3242.7
293.22998	9157.2
295.17447	2356.4
295.2077	1968.0
297.18781	3249.2
299.20538	4245.8
299.24078	11682.8
300.24246	1844.2
301.25577	2050.3
305.22592	16478.1
306.23532	2103.2
307.21063	2345.1
307.246	6039.3
309.18903	3697.8
309.22006	19672.6
310.19312	1751.4
310.22894	6500.9
311.09332	2834.3
311.2052	3352.1
311.241	7425.3
315.20996	11785.5
316.21616	1936.2
317.22794	3301.8
323.20288	3062.9
323.23572	21564.0
324.24554	2848.2
325.22061	4421.6
325.25836	10532.3
327.23108	18246.0
328.23956	3279.7
329.21323	2521.5
329.2522	10052.8
333.22095	34440.7
334.22537	12547.0
335.23685	37964.3
341.24701	23619.4
342.25641	6253.0
343.26901	7609.3
345.24484	4591.4
351.19257	3599.7
351.23163	89654.3
352.23492	28086.4
353.20569	5776.9
353.24713	91199.7
357.13992	2467.4
359.26404	2851.5
369.24246	77368.9
370.2027	2884.8
370.24393	24187.4
371.11792	7212.8
371.25778	61058.6
387.20795	3607.0
387.2533	33004.3
388.21344	2990.9
388.29266	20577.1
389.22345	2943.4
389.26825	56713.7
405.19321	2036.7
405.20898	2014.3
405.26505	31635.4
406.29761	75183.3
407.2124	1947.9
407.30124	12125.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027Q
PEPMASS=405.262178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 25.9779; sirius atomic difference: -4C, -2H, 2N, 3O; buddy atomic difference: 1C, -2H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027Q
SCANS=764
ADDUCT=[M+H]+
EXACTMASS=404.25487845
FORMULA=N/A
SPLASH=splash10-0udi-0469300000-c16c2c02cca8b01b5d08
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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84.04279	42.0
85.06976	29.0
86.09212	20.0
93.06852	27.0
95.08522	57.0
96.3752	14.0
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107.08786	19.0
107.98949	33.0
115.03353	34.0
117.0387	15.0
119.08758	41.0
121.07297	22.0
123.07952	23.0
125.15123	34.0
126.09303	20.0
127.07812	35.0
132.08054	30.0
132.10094	16.0
133.09956	53.0
135.0437	32.0
135.11575	12.0
138.04243	26.0
138.10268	25.0
139.1106	26.0
141.12466	24.0
143.08408	63.0
144.08054	26.0
145.06091	20.0
145.09468	18.0
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151.03496	32.0
153.05164	29.0
155.08113	24.0
156.08336	48.0
157.09814	61.0
158.10339	50.0
159.07773	40.0
159.11514	64.0
159.24925	12.0
161.09448	49.0
161.13109	21.0
165.07182	70.0
169.09193	79.0
171.10959	15.0
173.13083	25.0
175.11264	35.0
177.11942	46.0
178.09863	38.0
179.10678	21.0
179.13768	47.0
180.10226	31.0
181.09827	24.0
181.12045	73.0
183.11113	14.0
183.14938	18.0
185.13176	21.0
186.10504	25.0
186.13589	26.0
186.1545	19.0
187.04575	26.0
187.10966	38.0
187.14127	26.0
188.09763	14.0
189.12047	40.0
191.10281	37.0
194.10988	30.0
195.11873	43.0
197.07568	23.0
197.13176	40.0
199.0746	24.0
199.14713	17.0
200.13123	27.0
201.12756	45.0
201.16527	29.0
203.14401	19.0
204.11534	27.0
205.11368	25.0
206.10117	18.0
207.14148	58.0
208.52316	19.0
208.6105	29.0
209.03061	19.0
209.13602	38.0
209.25116	12.0
211.14268	89.0
212.1427	30.0
215.13982	23.0
217.08128	22.0
219.11432	18.0
219.16841	15.0
220.07349	34.0
220.14178	27.0
221.10945	17.0
221.15146	36.0
223.14583	31.0
224.15152	28.0
225.15475	71.0
225.20021	22.0
226.168	23.0
227.14232	103.0
228.14014	50.0
229.15352	88.0
231.17072	47.0
232.16934	16.0
233.15929	24.0
233.18407	34.0
235.14803	21.0
236.17116	26.0
238.04143	27.0
239.14384	18.0
239.16972	28.0
240.11932	14.0
241.15869	59.0
243.13704	54.0
244.21335	32.0
245.08687	16.0
245.11797	46.0
245.14886	33.0
246.16962	18.0
247.16785	13.0
248.16597	44.0
249.08159	23.0
249.11594	31.0
249.18765	31.0
251.13307	23.0
252.18704	26.0
253.15176	36.0
253.19495	86.0
254.1489	23.0
255.1358	26.0
255.17229	34.0
257.15271	11.0
259.16022	45.0
261.1647	18.0
264.10654	26.0
264.18219	23.0
267.17703	23.0
268.18958	23.0
269.13684	30.0
270.18933	20.0
271.12357	36.0
271.17093	49.0
271.20847	24.0
273.164	19.0
275.13324	21.0
275.1955	20.0
277.18188	29.0
278.65607	49.0
279.12253	23.0
279.20898	25.0
280.18274	25.0
281.1171	25.0
281.15863	35.0
281.19202	41.0
281.97574	26.0
282.14935	47.0
283.18231	17.0
283.24149	25.0
284.53436	22.0
285.17999	35.0
286.19894	52.0
287.14261	20.0
287.20026	13.0
289.19263	54.0
290.18973	34.0
291.20953	28.0
292.14597	36.0
292.22076	25.0
293.20538	33.0
295.17227	60.0
297.18112	29.0
299.172	29.0
299.23154	107.0
305.22891	23.0
306.18576	30.0
307.20203	53.0
307.24225	21.0
308.21045	71.0
309.13226	25.0
309.22009	24.0
311.203	35.0
312.18869	15.0
314.18295	24.0
315.16721	18.0
315.20532	103.0
316.09174	18.0
316.21103	44.0
317.09854	16.0
317.20688	37.0
317.23984	23.0
318.22049	14.0
321.05496	21.0
323.18353	22.0
324.18036	24.0
324.23901	20.0
325.19827	23.0
325.2529	21.0
325.62079	37.0
327.13629	38.0
327.23453	12.0
328.2435	19.0
329.20239	23.0
330.20227	42.0
330.24979	20.0
331.20886	208.0
332.21255	85.0
333.2204	91.0
334.09988	29.0
334.22766	42.0
335.23657	65.0
336.61591	12.0
339.07877	19.0
341.16779	39.0
341.23901	49.0
343.14694	16.0
344.25769	22.0
345.09967	18.0
347.21829	25.0
349.20914	19.0
351.2334	114.0
352.22882	46.0
353.24634	353.0
353.59851	16.0
353.84183	14.0
354.24442	52.0
355.18298	28.0
356.58304	21.0
358.24619	22.0
359.13242	19.0
363.07681	20.0
364.1044	35.0
364.64423	33.0
365.06866	15.0
367.07532	20.0
367.20511	27.0
369.11951	26.0
369.23785	515.0
370.24426	120.0
371.20325	40.0
371.25632	508.0
372.25446	136.0
373.25845	38.0
374.47339	22.0
374.68994	28.0
377.15811	18.0
381.23041	22.0
384.88562	14.0
385.25201	19.0
386.19476	38.0
386.6026	13.0
387.2533	308.0
388.15613	17.0
388.24603	93.0
389.26447	137.0
390.27377	72.0
397.52881	32.0
403.13513	18.0
403.22736	649.0
403.32428	21.0
404.0827	11.0
404.23282	239.0
405.01105	11.0
405.07672	22.0
405.18283	87.0
405.26147	140.0
406.10291	21.0
406.25031	94.0
406.29895	27.0
406.36002	28.0
407.14291	21.0
407.19775	36.0
407.28555	139.0
407.63562	31.0
407.96869	21.0
408.20459	49.0
408.28806	84.0
409.21991	55.0
409.27023	32.0
413.26559	26.0
421.21872	14.0
427.16745	16.0
436.24112	19.0
439.11716	19.0
445.19522	21.0
459.22708	20.0
473.12048	22.0
485.26871	29.0
486.71271	12.0
512.25635	25.0
512.75842	23.0
532.1369	34.0
538.21387	15.0
558.28265	18.0
603.31384	14.0
652.29456	18.0
701.25024	25.0
712.34198	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027R
PEPMASS=405.262398
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 25.9781; sirius atomic difference: 1C, -2H, 1O; buddy atomic difference: 1C, -2H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027R
SCANS=765
ADDUCT=[M+H]+
EXACTMASS=404.25509765
FORMULA=N/A
SPLASH=splash10-0f79-0459200000-8dc7156879dbcca2d3df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.03639	30.0
81.06949	23.0
95.08537	17.0
98.97219	29.0
121.10011	29.0
121.3894	24.0
123.08009	20.0
131.08661	32.0
133.10315	53.0
134.66673	13.0
135.07892	24.0
137.09955	56.0
147.08058	36.0
147.12105	22.0
149.09392	29.0
155.09041	17.0
155.10046	24.0
156.97545	24.0
158.1013	20.0
161.00688	27.0
161.13014	71.0
166.09038	25.0
169.09547	21.0
172.11859	21.0
173.13335	18.0
174.13354	20.0
175.11206	50.0
176.11353	35.0
177.11876	27.0
181.10158	16.0
181.1261	34.0
186.01619	17.0
186.05559	38.0
186.91833	18.0
187.15213	28.0
195.12115	23.0
197.09543	38.0
197.13275	57.0
205.11978	40.0
209.15073	18.0
213.11322	67.0
217.15312	28.0
218.13004	27.0
219.1472	30.0
220.62515	11.0
224.06274	25.0
224.59219	20.0
225.12415	46.0
227.13835	64.0
227.17801	19.0
228.14235	21.0
228.89455	40.0
229.15997	28.0
233.15646	28.0
235.14484	35.0
237.16716	34.0
239.17078	49.0
241.14447	31.0
242.12196	21.0
245.07466	19.0
245.15567	55.0
252.1841	56.0
253.13556	16.0
253.19794	23.0
254.14293	18.0
256.16986	28.0
258.10818	32.0
260.1445	33.0
261.17352	16.0
264.17767	16.0
268.17349	37.0
269.15292	40.0
274.16675	15.0
277.17526	14.0
281.15649	20.0
283.2095	23.0
283.245	21.0
286.19513	23.0
290.15268	23.0
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300.215	29.0
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306.21695	22.0
307.16675	15.0
307.23834	15.0
309.21268	14.0
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318.93802	23.0
323.19916	25.0
325.20731	26.0
325.25497	25.0
327.14557	23.0
329.18701	33.0
332.40372	17.0
333.22287	53.0
334.22263	12.0
335.23386	15.0
336.23495	22.0
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343.21927	21.0
345.2048	29.0
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351.23096	82.0
352.22937	19.0
352.85004	11.0
353.19177	21.0
353.24451	233.0
354.24155	23.0
354.88879	20.0
355.25299	55.0
363.1503	25.0
367.26251	22.0
369.19992	16.0
369.24335	168.0
371.20789	19.0
371.25482	134.0
372.21231	18.0
373.26318	25.0
380.94165	22.0
387.25031	274.0
387.83362	18.0
388.198	22.0
388.22778	33.0
388.25204	34.0
389.23602	17.0
389.2684	169.0
389.36783	11.0
390.2691	34.0
403.14423	33.0
403.24527	51.0
404.24313	18.0
405.17935	20.0
405.22281	41.0
405.26355	194.0
406.1806	17.0
406.20847	22.0
406.26736	37.0
407.2215	61.0
407.27881	50.0
409.20859	11.0
409.26178	26.0
415.11908	20.0
498.20584	12.0
501.40234	13.0
525.24817	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027S
PEPMASS=405.264573
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 25.9803; sirius atomic difference: 1C, -2H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027S
SCANS=766
ADDUCT=[M+H]+
EXACTMASS=404.257273008279
FORMULA=N/A
SPLASH=splash10-0uk9-1759000000-acfc04b9401f2dd6b410
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.67385	2475.9
76.37019	2254.5
81.07057	9843.8
83.08636	2898.7
93.07051	5653.5
95.08627	13291.5
99.04501	3031.3
101.05997	2941.7
105.07047	11059.4
107.08623	8695.9
109.10139	3695.2
119.08576	9215.4
121.10175	10786.6
123.08054	2484.2
129.0694	2336.8
131.08583	5070.0
133.1013	15270.9
135.08076	3050.0
135.11697	5151.3
139.11195	2983.9
143.08615	2501.7
145.10184	12581.0
147.11713	8789.8
155.08614	5507.6
157.10156	13780.1
159.11723	14762.6
161.13315	7566.9
167.10681	9152.3
169.10219	3979.7
171.11696	9018.9
173.13271	12693.5
175.1118	3751.9
175.14893	4972.1
177.12708	2895.2
178.96872	2385.0
179.10689	11983.6
181.12318	3308.1
183.116	3823.3
185.13251	8105.7
187.14816	6869.0
189.12804	2964.8
195.11626	3056.4
197.13272	8456.0
199.02361	2416.2
199.14839	8762.9
201.16425	15564.2
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209.13332	4489.9
211.14816	20499.6
213.16418	6515.1
215.14336	2784.0
219.1759	2724.1
223.14932	3077.2
225.16315	5769.7
227.14235	2828.4
229.15877	5046.6
235.14606	3507.0
239.17882	5783.6
243.13876	4465.2
245.15356	2940.8
252.18753	16622.1
253.1584	4952.9
253.19498	13496.7
255.21065	8728.6
270.19739	7156.2
271.1701	5964.0
271.20425	5744.8
283.24194	7505.5
288.99402	2396.3
293.22574	5198.9
297.185	3526.5
307.24118	6290.0
309.2749	3244.3
311.19992	3569.4
317.2258	10371.0
325.21359	2821.9
325.25095	9220.3
335.23734	28055.5
341.24863	3818.1
343.26221	3611.8
353.24792	107684.5
371.2587	79330.5
389.26892	33028.6
393.97968	2492.9
407.19843	3564.0
407.28241	8892.3
432.39737	3204.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027T
PEPMASS=405.265719
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 25.9814; sirius atomic difference: 1C, -2H, 1O); spectral match to CCMSLIB00005464807, "(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027T
SCANS=767
ADDUCT=[M+H]+
EXACTMASS=404.25841913
FORMULA=N/A
SPLASH=splash10-0lkc-0869100000-dd9adccdefaa9b61d992
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05594	106.0
81.07132	256.0
83.08379	82.0
85.06505	112.0
93.07049	195.0
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99.04514	99.0
101.05988	81.0
104.07081	155.0
105.07145	191.0
107.08694	259.0
109.1041	129.0
119.08651	372.0
121.06757	149.0
121.10085	188.0
123.11855	96.0
131.08707	361.0
133.10349	530.0
135.08102	98.0
135.11584	138.0
137.09904	182.0
139.0771	93.0
142.07982	121.0
143.08652	399.0
145.10175	799.0
147.11909	293.0
148.11803	112.0
149.09636	235.0
149.13243	93.0
150.10193	125.0
153.08965	78.0
155.0867	344.0
157.10208	423.0
158.10399	76.0
159.11876	894.0
160.12457	83.0
161.09798	257.0
161.13474	279.0
163.11305	188.0
165.12222	78.0
169.10165	354.0
171.07774	82.0
171.11841	518.0
172.12061	114.0
173.06621	108.0
173.09656	1242.0
173.13525	404.0
174.10269	163.0
175.11458	396.0
175.14484	118.0
176.11786	108.0
177.12828	188.0
181.1098	126.0
183.07976	135.0
183.11751	338.0
184.12376	137.0
185.13258	151.0
187.11255	182.0
187.14594	288.0
189.13126	268.0
191.10739	1165.0
191.14445	151.0
192.11113	179.0
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235.15242	218.0
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239.14267	398.0
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241.16115	291.0
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252.18686	86.0
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257.15326	173.0
259.1394	95.0
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263.17947	101.0
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265.19742	103.0
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268.18759	89.0
269.159	94.0
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271.17126	96.0
273.16046	122.0
273.18967	138.0
277.15579	88.0
277.19351	164.0
279.17874	133.0
281.19089	120.0
283.24341	155.0
285.18262	95.0
291.17545	136.0
291.21503	116.0
293.1897	135.0
295.17303	157.0
295.20825	220.0
305.19019	76.0
305.22998	492.0
306.23108	119.0
307.20227	145.0
307.23776	107.0
309.18671	161.0
309.2149	118.0
309.26086	85.0
310.22803	79.0
311.20248	332.0
315.2139	170.0
323.24005	1612.0
324.23871	369.0
325.22025	248.0
325.25131	395.0
327.19919	125.0
329.20789	191.0
333.14023	90.0
333.22391	782.0
334.22769	168.0
335.23428	110.0
336.20975	107.0
341.24893	1278.0
342.25201	360.0
343.26364	145.0
351.23462	2202.0
352.23752	522.0
353.2489	559.0
369.24561	4037.0
370.24683	834.0
371.25894	515.0
387.25473	847.0
388.26147	160.0
405.2641	1630.0
406.26703	323.0
407.26697	95.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027U
PEPMASS=405.337149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 26.0528; sirius atomic difference: 3C, 6H, -1O; buddy atomic difference: 3C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027U
SCANS=768
ADDUCT=[M+H]+
EXACTMASS=404.329849158129
FORMULA=N/A
SPLASH=splash10-0072-2945000000-fe8bb9e6979c73fa9e34
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01849	1698.7
55.0549	13191.0
57.03429	2702.3
57.07066	5488.5
58.95924	1433.0
59.04993	1541.3
60.20339	1079.7
62.633	1163.6
67.05486	19755.9
69.03421	1289.6
69.07053	23241.2
70.06561	1465.6
71.04982	8170.8
71.08634	3033.1
71.23669	1284.2
71.85719	1157.5
79.05475	14722.8
81.06551	1515.2
81.07044	73269.7
82.07379	6962.5
83.04977	7538.9
83.08607	26922.0
84.08932	1716.3
85.02883	2006.2
85.06528	28710.9
86.06886	1751.8
86.09699	2143.1
91.05458	11892.7
93.07027	37180.3
94.07365	1762.3
95.07965	1560.2
95.08598	100143.9
96.0893	6881.8
97.06529	7742.0
97.10163	13344.7
99.04444	1232.7
99.08081	12182.1
100.08414	1336.0
101.06007	5615.3
105.07027	31506.5
106.07363	2878.3
107.08583	59853.8
108.08927	6542.1
109.06502	5098.2
109.10152	70675.2
110.10492	8444.3
111.04431	1482.4
111.08085	14996.4
111.1171	5420.1
113.09638	31114.6
114.09159	1946.7
114.09953	1981.1
115.07584	2063.9
116.07073	1846.7
117.07027	6863.9
119.08572	44444.7
119.29045	1321.1
120.08125	1451.2
120.08917	5745.8
121.06462	2399.9
121.10137	64613.5
122.10482	7498.8
123.04446	1260.8
123.08069	5749.9
123.11701	30291.8
124.12045	2579.1
125.09624	8270.4
126.02259	2715.1
127.0753	1823.0
128.07883	1590.5
129.07005	1574.5
129.09119	31250.5
130.09454	3050.6
131.08572	15174.9
131.11819	2047.3
132.08932	2056.1
133.10136	45951.0
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134.10489	5778.3
135.08029	8563.5
135.1066	2636.6
135.11693	84058.9
136.12019	11517.8
137.06013	5797.1
137.09624	6928.8
137.13257	13798.5
138.13625	1614.4
139.07455	1407.8
139.11234	4816.1
141.0696	1554.7
143.08551	7715.2
144.08934	1458.6
145.10118	44985.3
146.10513	2657.3
147.08031	5676.4
147.11685	96818.1
148.12015	11606.8
149.0961	34883.5
149.13255	75808.1
149.14459	2810.5
150.09978	5304.5
150.13594	11266.8
151.07544	8993.1
151.11189	6078.7
151.14825	1581.7
153.12711	1719.2
155.08617	1375.8
155.10681	1940.9
157.10156	12477.1
158.10486	1403.8
159.08104	3037.1
159.11684	47669.2
160.12042	3088.9
161.09608	4845.0
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162.13622	11352.9
163.07536	1851.3
163.11203	6842.6
163.13414	1718.0
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164.07932	1439.7
164.15176	7895.7
165.09117	7271.5
165.12709	13643.5
169.10133	5205.7
171.11713	14567.3
173.09708	2235.4
173.13258	29118.2
174.13608	5246.6
175.11223	5810.0
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175.16295	2622.9
176.15161	8345.4
177.09074	8513.8
177.12733	2848.2
177.16386	16853.0
179.14317	1938.8
181.10114	2175.5
181.12192	1578.5
183.10219	1404.9
183.11726	7494.9
184.12059	1316.1
185.13286	12968.4
186.13708	1843.8
187.11209	4924.4
187.1483	37253.8
188.15184	6457.5
189.09293	1106.7
189.12784	13198.7
189.16382	48152.5
190.13077	1444.4
190.16644	8643.6
191.1068	5642.6
191.14287	4988.7
191.17848	4791.3
192.14793	1356.8
193.12303	2212.8
193.15968	1873.1
195.11665	2302.9
195.1377	1702.4
197.1329	9003.4
199.14844	20538.0
200.15179	1825.8
201.12674	4686.6
201.16385	41132.4
202.16766	12854.0
203.14369	2307.2
203.17934	36582.8
204.18317	6347.9
205.12305	2438.7
205.1586	4806.5
205.19319	1559.0
206.1608	1606.1
207.13869	1346.1
207.17522	1545.0
209.13271	2773.6
209.15558	1099.3
211.11229	1476.7
211.14789	9079.3
213.12787	2350.9
213.16382	19997.2
214.16724	6827.6
215.14505	2637.6
215.17947	50584.0
216.18303	6634.5
217.15944	5773.5
217.19534	14818.2
218.19939	1616.2
219.17516	2609.1
221.15384	1406.1
223.14928	2435.7
225.12807	1894.6
225.16379	7913.8
227.14336	2682.7
227.17953	24920.8
228.18304	6223.7
229.12209	1568.4
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229.19513	31711.5
230.19862	7627.2
231.13876	1470.0
231.17444	5475.1
231.2104	7803.2
233.15356	2480.5
233.19029	5457.1
239.14313	2312.8
239.17914	3039.8
240.18181	1569.8
241.15839	1618.5
241.19536	29124.4
242.16266	1934.6
242.19812	8260.0
243.13831	5267.1
243.17398	2855.6
243.21062	30252.8
244.21382	6411.9
245.15356	6265.0
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245.22517	1485.0
247.16922	2288.8
247.2047	1813.4
248.20883	1286.1
249.18544	2093.9
251.17931	2784.4
251.2019	1457.7
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259.16736	1801.4
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265.19553	1448.6
267.17963	2175.2
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271.24142	4435.8
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273.22128	8207.7
274.22391	1883.4
275.2348	1326.4
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283.211	1895.3
283.24194	18181.0
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286.26166	1687.4
287.2359	4673.9
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297.25641	11299.6
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299.27243	2560.3
301.21674	1946.5
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323.20328	1560.7
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326.29205	7003.3
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351.30453	113114.6
352.30753	31061.2
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359.2594	1861.6
360.0452	1497.3
368.2644	2403.4
368.30371	29206.5
369.24741	11688.4
369.31577	111629.1
370.24091	1571.9
370.27802	3689.1
370.31808	31172.8
371.25827	176541.4
386.23663	1611.3
386.31464	32446.8
387.25101	13550.4
387.32645	115406.9
388.25131	2171.6
388.32956	31769.3
389.26846	31839.0
404.24188	15360.7
404.32083	12773.7
405.22122	20460.9
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405.30945	11235.3
406.22144	2815.3
406.25693	12017.6
406.30359	6248.9
406.34579	1851.3
407.23895	1986.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027V
PEPMASS=406.296151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.0119; sirius atomic difference: -5C, 1H, 5N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027V
SCANS=769
ADDUCT=[M+H]+
EXACTMASS=405.28885108
FORMULA=N/A
SPLASH=splash10-0ads-0549300000-18c30e8acf204dcdd7d0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07134	65.0
94.07201	28.0
109.10095	37.0
111.04108	28.0
119.0837	22.0
142.08	28.0
145.10236	41.0
147.11842	25.0
148.11772	22.0
149.13428	241.0
150.13565	53.0
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161.1351	28.0
162.13043	27.0
165.13167	31.0
171.11827	27.0
177.11377	24.0
181.10663	26.0
183.11998	40.0
189.16591	27.0
197.13167	19.0
199.14835	44.0
200.15273	23.0
203.06149	21.0
209.15332	82.0
211.14601	26.0
213.16379	32.0
214.16467	22.0
227.16095	20.0
231.17101	25.0
232.17415	28.0
243.13747	23.0
267.19647	59.0
269.17691	103.0
270.1745	16.0
272.14633	18.0
278.19058	21.0
283.20221	19.0
283.24075	38.0
290.18909	19.0
307.23904	18.0
311.11597	26.0
317.87613	36.0
318.20917	38.0
325.25269	187.0
326.25446	55.0
328.19489	29.0
329.19394	55.0
331.2059	17.0
335.24191	18.0
336.2204	19.0
343.8576	37.0
344.27332	18.0
347.18146	24.0
348.19492	21.0
349.10757	36.0
349.19452	46.0
353.2449	35.0
355.25443	18.0
362.8851	21.0
371.25961	170.0
372.26324	67.0
373.26614	22.0
374.70294	26.0
389.25827	186.0
390.2616	33.0
399.56741	23.0
404.2337	38.0
406.24561	28.0
406.29996	72.0
407.29297	19.0
409.16617	30.0
409.22281	176.0
410.29514	25.0
411.25186	24.0
427.21289	23.0
427.25888	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027W
PEPMASS=407.276915
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9926) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027W
SCANS=770
ADDUCT=[M+H]+
EXACTMASS=406.26961494
FORMULA=N/A
SPLASH=splash10-0a4i-0669600000-96c82c34f76d5db804d6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.07137	17.0
83.08678	21.0
85.0304	42.0
86.98875	14.0
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97.06135	16.0
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106.06355	31.0
107.08475	15.0
111.97601	25.0
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121.10119	22.0
124.07572	37.0
125.0443	30.0
125.07914	23.0
126.01816	21.0
127.07207	26.0
127.87216	29.0
129.07133	48.0
129.10188	31.0
131.08495	19.0
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133.02655	25.0
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133.0992	87.0
135.10542	23.0
135.12448	28.0
136.07494	41.0
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137.03532	26.0
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141.10118	23.0
143.07993	43.0
145.10165	60.0
147.08331	17.0
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148.11375	23.0
150.07191	22.0
155.08458	26.0
157.07516	25.0
157.10162	62.0
157.347	12.0
157.78008	14.0
159.07652	37.0
159.11627	73.0
160.12457	22.0
161.09171	84.0
161.12355	56.0
162.13097	24.0
163.05887	29.0
164.06749	21.0
165.00287	21.0
166.07246	20.0
166.12518	17.0
167.10274	54.0
169.06335	21.0
169.08414	80.0
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408.13766	37.0
408.22604	23.0
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409.21899	51.0
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410.14685	11.0
410.17477	40.0
410.21216	60.0
410.86575	29.0
411.13544	19.0
411.20444	31.0
411.31198	19.0
413.14362	22.0
417.77982	34.0
424.19836	15.0
427.1608	15.0
450.15668	19.0
469.18427	19.0
483.29373	26.0
545.33368	19.0
715.26434	11.0
739.2262	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027X
PEPMASS=407.27844
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9941; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027X
SCANS=771
ADDUCT=[M+H]+
EXACTMASS=406.2711404
FORMULA=N/A
SPLASH=splash10-0079-0339200000-4fa8659a876391788307
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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411.23297	27.0
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489.26086	17.0
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571.3172	20.0
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624.30505	14.0
646.20831	23.0
646.39771	13.0
699.21008	12.0
709.49182	19.0
1819.15942	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000027Y
PEPMASS=407.279663
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9954; sirius atomic difference: 1C, 1O); spectral match to CCMSLIB00005465003, "(4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000027Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027Y
SCANS=772
ADDUCT=[M+H]+
EXACTMASS=406.272363085938
FORMULA=N/A
SPLASH=splash10-0pbi-1934100000-705cf86a0e1fc228fc17
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.055	4404.3
55.24125	850.6
57.48412	1022.5
67.05519	5307.4
69.07055	2459.0
70.06584	2398.6
71.01379	1867.1
72.08134	2160.0
79.05508	4814.8
81.03403	1341.6
81.07003	21729.2
83.04954	1326.3
83.08582	3196.1
84.04491	1517.0
85.06567	5765.7
86.09739	14371.7
89.02386	1994.2
91.05469	2508.1
93.07082	14915.0
95.0865	20157.3
96.08976	1401.3
97.06552	4480.6
97.10201	2413.0
99.04462	3495.7
101.06053	4316.0
105.06992	18879.2
107.04966	2982.1
107.08557	26326.0
108.08978	1622.3
109.06528	3208.0
109.10242	13084.1
111.08163	2077.1
115.07588	1681.0
117.07101	4921.1
119.08569	17246.2
120.08217	4165.6
121.06635	5459.8
121.10122	19683.3
123.08196	8342.0
123.11827	6511.5
125.09727	2672.8
126.0236	7456.5
129.07132	1368.7
130.31018	1120.0
131.08578	13368.8
132.10329	1238.6
133.06563	1593.0
133.10132	25680.0
134.106	2262.8
135.08171	2858.2
135.11681	12862.4
137.09729	4145.0
141.07198	1463.6
143.08739	7837.9
145.10138	20223.9
146.10666	1373.4
147.04539	1360.9
147.0816	1480.5
147.11702	19567.2
148.12184	1557.2
149.09834	4989.0
149.13438	6636.6
150.13759	1339.6
151.07632	1773.7
151.11362	4872.9
153.09302	5016.0
155.08739	5154.7
155.10791	1749.7
157.10117	20526.7
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159.11668	33579.8
160.12178	2679.5
161.09752	2897.1
161.13245	14833.6
162.13741	1746.7
163.07765	1814.6
163.11388	6497.6
163.14967	2602.9
165.09241	1479.2
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293.23065	6418.1
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373.27704	2020.0
388.28516	13839.3
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390.28244	6593.3
406.29553	34441.3
407.298	25485.2
408.30862	6876.6
408.35599	2176.9
END IONS

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COLLISION_ENERGY=30.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000027Z
SCANS=773
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000280
PEPMASS=407.279193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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135.08066	6765.5
135.11671	17222.2
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149.13269	11671.6
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153.09126	8992.7
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157.10133	34444.8
159.11714	59674.7
161.0963	6519.4
161.13254	25009.5
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163.14835	8169.8
165.09142	3380.9
167.10695	43534.2
169.08612	13054.4
169.10107	5900.8
171.11681	14728.4
173.09724	4136.5
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175.11232	8546.9
175.14838	12378.2
177.12766	8139.3
179.10684	61679.5
181.12259	3240.6
183.1167	11563.3
185.13243	20260.7
187.14796	16829.6
189.16402	4449.1
191.10641	6169.9
191.14331	4076.3
193.12248	5049.1
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199.14909	20751.4
201.12689	4066.9
201.16397	62469.6
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207.13847	5727.5
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213.16423	13780.0
215.14397	3384.3
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219.13808	5972.7
219.17445	10412.4
220.13417	2952.7
223.1499	5735.7
225.12866	3499.4
225.16379	16923.8
227.14217	5239.1
227.18001	5510.6
229.15904	8230.1
235.14777	5767.6
237.16373	6778.7
239.17952	9055.5
241.15857	4176.0
243.13803	5889.7
243.17244	4605.8
245.15337	8671.2
252.186	6742.7
253.15953	4623.9
253.19492	24046.9
255.17329	2856.2
255.1846	3587.7
255.21075	37556.5
257.15466	3149.1
261.18558	3730.3
265.19476	3100.0
267.17172	3803.2
269.19287	3724.8
269.87766	3131.8
270.19812	4824.0
271.16959	7488.1
271.20642	11118.0
273.18539	3098.4
283.24191	22879.3
285.18405	2928.7
293.22549	22852.0
297.18396	3959.5
299.20255	5373.6
301.25116	3568.4
307.24112	16583.6
311.20044	8380.7
311.2374	16353.8
313.21695	3101.6
317.22525	19366.7
325.21927	2959.9
325.25278	13753.8
329.24838	9241.0
335.23676	61585.7
335.27478	4347.6
341.24704	4433.3
343.26242	9419.7
353.24765	225958.3
357.34637	2902.7
371.2583	131773.6
389.26904	124838.1
407.28174	26712.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000281
PEPMASS=407.277826
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9935; sirius atomic difference: -4C, 2N, 3O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000281
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000281
SCANS=775
ADDUCT=[M+H]+
EXACTMASS=406.27052614
FORMULA=N/A
SPLASH=splash10-0002-0869300000-3dbf71a9c0afea4ce6e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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554.3587	17.0
593.29694	18.0
683.34424	24.0
1787.43372	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000282
PEPMASS=407.27797
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9937; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000282
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000282
SCANS=776
ADDUCT=[M+H]+
EXACTMASS=406.27066985
FORMULA=N/A
SPLASH=splash10-0fi9-0559100000-eabf8bae138f8e6ac4c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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655.22205	24.0
699.25897	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000283
PEPMASS=407.277927
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9936; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000283
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000283
SCANS=777
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-0kg9-0439200000-40033479daa575bc66e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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406.30136	113.0
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410.26321	16.0
411.24695	29.0
411.315	34.0
424.29947	19.0
431.22684	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000284
PEPMASS=407.277965
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9937; sirius atomic difference: -4C, 2N, 3O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000284
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000284
SCANS=778
ADDUCT=[M+H]+
EXACTMASS=406.27066476
FORMULA=N/A
SPLASH=splash10-0ab9-0559400000-e4f0ad04845780c62c46
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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517.15485	21.0
525.16675	14.0
646.36371	20.0
1686.30408	22.0
1866.69507	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000285
PEPMASS=407.278772
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9945; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O); spectral match to CCMSLIB00017428750, 3-alpha-7-beta-12-keto [CCS=195.8882293701172] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000285
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000285
SCANS=779
ADDUCT=[M+H]+
EXACTMASS=406.271472400549
FORMULA=N/A
SPLASH=splash10-0zmi-2968000000-edf0d4b44b3cad9b5ff1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.06511	2033.8
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93.06975	11656.3
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101.05976	6930.8
102.22315	1404.2
105.06973	8999.4
107.08549	14842.2
109.06497	1747.7
109.1011	12885.4
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117.06924	1281.3
119.08563	9783.3
121.10144	13922.9
123.08059	2778.9
123.1165	4892.7
125.09579	2043.8
126.02225	1667.3
127.0759	1606.9
131.08568	10655.7
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147.11668	18486.5
149.09583	2321.0
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153.54863	1399.7
155.08585	6346.5
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167.10678	1640.8
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183.11687	8328.2
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187.11203	1526.9
187.14891	6734.9
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209.13367	2124.4
211.14832	10862.1
213.164	12634.5
215.14346	3106.3
215.17906	1882.3
217.15915	1884.7
221.15199	1311.6
223.14845	1972.8
225.16447	10166.0
227.14317	3112.4
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229.15758	1833.6
235.14706	2836.0
237.16417	1807.4
239.14307	1534.7
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243.13875	5453.2
243.17361	2268.8
245.15312	7158.1
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252.18648	2257.7
253.15926	2017.0
253.19524	25223.7
254.19817	2772.0
255.2106	59303.1
256.21353	3142.1
257.15164	1743.2
259.16858	4755.4
271.16864	2087.7
271.20624	3071.0
273.2207	2032.3
283.24142	13942.4
293.22592	6551.2
297.18219	2181.5
307.24203	7825.5
311.20111	2590.0
311.23373	3006.0
317.22598	7789.8
318.23041	1465.7
325.21536	1530.7
325.25223	6119.8
329.24704	7808.2
335.23688	31503.9
341.24911	1504.7
343.26404	2087.4
350.50519	1352.9
352.23721	1622.9
353.24768	121491.6
354.25113	15699.0
370.2468	2001.1
371.2583	97096.7
372.26172	18264.9
389.26886	18525.0
407.19653	3219.8
407.28354	1851.9
408.27496	8427.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000286
PEPMASS=407.278045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9937; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000286
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000286
SCANS=780
ADDUCT=[M+H]+
EXACTMASS=406.27074499
FORMULA=N/A
SPLASH=splash10-05g0-0459300000-9f0e64025bfd48cced90
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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651.31946	12.0
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1627.26904	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000287
PEPMASS=407.278152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9939; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O); spectral match to CCMSLIB00017428750, 3-alpha-7-beta-12-keto [CCS=195.8882293701172] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000287
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000287
SCANS=781
ADDUCT=[M+H]+
EXACTMASS=406.27085181968
FORMULA=N/A
SPLASH=splash10-0pbi-1966200000-1c4d7086d3d27df69ee8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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59.49543	1131.3
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406.29462	19758.2
407.207	22754.7
407.25281	9789.0
407.29855	84222.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000288
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9938; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000288
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000288
SCANS=782
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EXACTMASS=406.27080856
FORMULA=N/A
SPLASH=splash10-0pi0-0559200000-953c326b030738659ad0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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474.24274	18.0
548.19586	15.0
590.30957	18.0
637.22626	30.0
684.40259	24.0
772.49908	12.0
1144.51526	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000289
PEPMASS=407.278195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9939; sirius atomic difference: -4C, 2N, 3O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000289
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000289
SCANS=783
ADDUCT=[M+H]+
EXACTMASS=406.27089521
FORMULA=N/A
SPLASH=splash10-0uk9-0769200000-1f854f8565d1720166e2
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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857.51019	15.0
874.5296	30.0
1080.83313	26.0
1861.14001	42.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028A
PEPMASS=407.27823
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9939; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O); spectral match to CCMSLIB00017428750, 3-alpha-7-beta-12-keto [CCS=195.8882293701172] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028A
SCANS=784
ADDUCT=[M+H]+
EXACTMASS=406.270930408488
FORMULA=N/A
SPLASH=splash10-0uk9-1954000000-ae8fedfaa250847e5ae7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05491	2156.1
59.98154	1078.1
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72.08139	11483.2
79.05476	2747.2
81.0703	26805.7
83.04959	6393.3
83.0859	2836.3
85.06525	2305.3
86.09701	2463.3
89.02354	6152.6
91.05482	6111.1
92.0572	1458.3
92.65779	1975.7
92.66324	2973.9
93.07011	13726.4
95.08588	28824.1
95.30038	1912.1
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97.06524	2578.6
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110.10464	1973.7
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120.08107	1619.6
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143.08525	8762.5
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149.0614	1499.7
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151.07501	3004.5
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153.09068	6683.8
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180.11034	2019.5
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287.1987	6185.7
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309.2193	2008.0
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352.23514	5510.6
353.20996	10855.2
353.24661	125196.6
354.2514	3072.1
355.26404	1472.4
370.24341	1851.4
371.21933	15250.1
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389.22864	8878.0
389.27173	25313.8
407.20084	25175.3
407.24744	7537.0
407.33188	2066.0
408.23779	1508.1
408.3075	2782.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028B
PEPMASS=407.278274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.994; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028B
SCANS=785
ADDUCT=[M+H]+
EXACTMASS=406.27097406
FORMULA=N/A
SPLASH=splash10-0pbi-0549300000-3a497daa75c78fc848e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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399.11261	34.0
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406.00372	20.0
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406.28983	75.0
407.10471	26.0
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466.17917	24.0
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482.25845	21.0
485.28549	23.0
537.73895	28.0
544.24597	20.0
548.29779	21.0
616.37689	11.0
659.33685	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028C
PEPMASS=407.278216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9939; sirius atomic difference: -4C, 2N, 3O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028C
SCANS=786
ADDUCT=[M+H]+
EXACTMASS=406.27091586
FORMULA=N/A
SPLASH=splash10-0zg1-0795100000-a366c90b6582a2b3ab21
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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387.077	240.0
388.27667	492.0
389.26453	172.0
391.17715	168.0
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397.93799	160.0
398.99365	120.0
405.17053	124.0
406.29562	216.0
407.20035	276.0
407.26855	124.0
407.31268	136.0
408.19589	152.0
409.1243	164.0
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410.13831	156.0
411.25034	124.0
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419.21506	172.0
446.22198	172.0
456.0058	188.0
462.86243	136.0
463.06348	192.0
463.24316	168.0
472.16913	208.0
477.30667	152.0
505.12576	152.0
522.02551	204.0
541.02844	192.0
554.70959	128.0
559.01648	208.0
599.22845	124.0
602.01062	316.0
622.03674	132.0
661.33704	140.0
723.29364	140.0
941.24713	132.0
981.49249	220.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028D
PEPMASS=407.278692
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9944; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O); spectral match to CCMSLIB00005465138, "(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028D
SCANS=787
ADDUCT=[M+H]+
EXACTMASS=406.27139172
FORMULA=N/A
SPLASH=splash10-0udj-0953000000-c1802b34ff51a0fe6e39
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05561	175.0
81.07189	182.0
82.07365	119.0
83.0397	112.0
87.04283	120.0
87.10211	140.0
91.05663	526.0
93.06995	679.0
95.08687	961.0
95.1207	124.0
96.08832	166.0
97.06649	327.0
98.10581	90.0
101.05571	95.0
103.05247	80.0
103.07456	119.0
105.07061	2950.0
106.07531	348.0
107.05161	75.0
107.08661	2442.0
107.13513	146.0
108.08893	267.0
109.10199	1328.0
110.108	128.0
111.08179	226.0
113.00031	117.0
117.06966	546.0
119.04501	89.0
119.0864	1846.0
119.12252	119.0
120.08617	140.0
121.06538	458.0
121.10112	1606.0
121.12985	97.0
122.06307	82.0
122.102	322.0
123.08029	506.0
123.11763	502.0
124.05063	80.0
124.07967	88.0
125.09505	100.0
125.96281	83.0
127.07751	168.0
129.07034	672.0
130.08287	172.0
131.04723	155.0
131.08652	2107.0
132.08925	137.0
133.0303	89.0
133.10184	5664.0
134.10786	248.0
135.08035	318.0
135.11635	872.0
135.14569	129.0
136.08553	129.0
137.0901	139.0
137.13029	165.0
138.10228	152.0
139.07898	368.0
139.11131	143.0
141.05988	123.0
141.08998	162.0
142.07819	156.0
143.08565	908.0
143.11293	80.0
144.08499	147.0
145.06714	163.0
145.10069	3621.0
146.05692	89.0
146.10475	236.0
147.08212	191.0
147.11624	3304.0
148.11887	489.0
149.09531	675.0
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149.2088	192.0
150.10167	184.0
150.13797	76.0
151.07317	380.0
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151.14558	247.0
152.08153	91.0
153.09152	197.0
154.09105	84.0
155.08231	449.0
155.11038	116.0
156.0921	130.0
156.11421	160.0
157.10072	2478.0
157.14783	116.0
158.10434	414.0
159.07889	212.0
159.11659	6433.0
159.15369	147.0
160.11943	428.0
161.05569	93.0
161.09517	498.0
161.13225	2045.0
162.09628	88.0
162.13599	291.0
163.07602	77.0
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163.14482	203.0
164.07343	179.0
164.14877	104.0
165.06476	100.0
165.09384	386.0
165.12578	255.0
166.08858	78.0
167.08434	134.0
167.10614	1905.0
168.10872	272.0
168.14017	240.0
168.66216	83.0
169.09724	1041.0
170.09146	224.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028E
PEPMASS=407.278376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9941; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028E
SCANS=788
ADDUCT=[M+H]+
EXACTMASS=406.27107581
FORMULA=N/A
SPLASH=splash10-052r-0559410000-ede2219683d2915ca533
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028F
PEPMASS=407.278335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.994; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028F
SCANS=789
ADDUCT=[M+H]+
EXACTMASS=406.27103523
FORMULA=N/A
SPLASH=splash10-0a4i-0869400000-e03ec0c95e01a4087cca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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711.27734	18.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=40.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028G
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335.23654	37446.2
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343.26483	7449.7
353.21365	5884.7
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389.19583	5327.9
389.26987	118003.3
407.19977	37572.6
407.25104	16376.4
407.30017	53679.3
END IONS

BEGIN IONS
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PEPMASS=407.278427
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028H
SCANS=791
ADDUCT=[M+H]+
EXACTMASS=406.27112691
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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423.16122	160.0
424.92523	180.0
437.97449	136.0
453.99573	176.0
456.98288	156.0
477.99332	128.0
515.14844	172.0
519.99188	156.0
524.75012	132.0
562.01965	164.0
618.96759	128.0
692.43695	124.0
1174.70874	148.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028I
PEPMASS=407.278919
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9946; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028I
SCANS=792
ADDUCT=[M+H]+
EXACTMASS=406.271618538537
FORMULA=N/A
SPLASH=splash10-0a5i-3912000000-ba553cc321ac34fb4b62
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.37438	3301.6
50.37476	4473.8
50.37514	5018.6
50.37553	4691.6
50.37591	3481.5
55.0176	1980.8
55.01804	4445.6
55.01848	5718.1
55.01892	4715.3
55.01936	2332.0
55.05356	2464.6
55.054	6014.9
55.05444	13560.8
55.05487	15801.2
55.05531	10841.1
55.05575	5494.2
55.05619	2263.5
56.04902	2871.3
56.04947	5977.3
56.04992	8341.3
56.05037	8541.8
56.05082	6530.6
56.05127	3659.7
57.74433	2811.7
57.7448	4408.4
57.74527	4999.5
57.74574	4188.5
57.74621	2497.1
67.05259	1812.8
67.05318	7313.2
67.05377	16890.3
67.05436	27139.1
67.05495	29454.1
67.05553	19666.7
67.05613	9594.9
67.05672	2211.1
69.0686	2499.6
69.06922	5762.7
69.06984	11855.1
69.07045	15335.8
69.07107	11329.9
69.07169	5250.1
69.0723	2118.1
70.06427	2380.3
70.0649	6025.3
70.06553	9032.2
70.06615	9269.3
70.06679	6625.3
70.06741	3101.5
71.01216	3542.1
71.0128	5947.2
71.01345	6483.2
71.01409	4757.9
71.01473	2114.9
72.07921	2672.4
72.07986	6278.6
72.08052	10154.6
72.08118	12030.8
72.08183	10524.7
72.0825	6636.4
72.08315	2985.5
79.05191	919.1
79.05267	5507.2
79.05342	14469.3
79.05418	24129.2
79.05493	26333.5
79.05569	17121.3
79.05644	7933.2
79.0572	1502.0
81.06654	1324.4
81.06732	2965.0
81.06811	9163.5
81.06889	26568.6
81.06967	45354.2
81.07046	58226.8
81.07124	44418.2
81.07202	25331.5
81.07281	7478.5
81.07359	860.8
83.04743	2275.3
83.04825	5778.5
83.04906	8838.8
83.04987	9320.8
83.05068	6901.4
83.0515	3379.1
84.07852	1942.5
84.07935	6898.2
84.08018	13197.5
84.08101	18897.2
84.08183	15949.9
84.08266	8835.5
84.08349	2245.7
85.02696	3144.4
85.02781	5800.9
85.02865	7034.8
85.02949	5968.3
85.03033	3399.5
89.05712	1439.8
89.05802	4484.0
89.05892	11792.0
89.05983	16915.6
89.06073	14435.3
89.06163	8298.6
89.06254	3104.5
89.06344	1052.5
91.05054	1871.2
91.05148	3216.0
91.05241	9953.6
91.05334	21126.8
91.05428	33383.1
91.05521	35376.5
91.05614	23225.0
91.05708	11293.7
91.05801	2134.2
93.06678	2743.9
93.06774	10472.1
93.06871	24133.9
93.06967	39188.4
93.07063	42938.2
93.0716	28741.9
93.07256	14307.8
93.07353	2891.1
95.04716	2191.8
95.04816	5130.5
95.04916	7602.3
95.05015	7918.8
95.05115	5865.2
95.05214	2954.1
95.08208	1559.5
95.08308	7773.4
95.08408	21232.2
95.08507	35880.7
95.08607	43265.3
95.08706	31251.2
95.08806	16939.1
95.08905	4344.5
97.06286	2637.8
97.06389	4539.8
97.06492	5701.5
97.06594	5358.9
97.06697	3699.8
99.04167	2973.5
99.04273	5794.0
99.04379	8044.5
99.04485	8231.9
99.04591	6189.7
99.04697	3232.3
105.06445	1247.2
105.06561	3577.8
105.06676	12189.5
105.06792	33488.1
105.06908	56250.2
105.07024	70009.8
105.07139	52422.4
105.07255	29615.2
105.07371	8810.6
105.07486	1386.9
107.0464	2076.1
107.04759	4521.7
107.04878	6368.2
107.04996	6277.6
107.05116	4290.6
107.0812	2405.5
107.08239	7024.4
107.08358	20280.1
107.08477	34915.0
107.08595	45859.2
107.08714	36135.2
107.08833	20738.0
107.08952	5969.8
109.06181	2382.4
109.06304	5620.2
109.06426	8444.6
109.06548	8918.8
109.06671	6666.4
109.06793	3280.3
109.09729	2706.9
109.09852	9099.0
109.09974	16982.2
109.10097	24488.2
109.10219	22184.7
109.10341	13472.8
109.10464	5285.8
109.10586	281.3
110.06923	3011.9
110.07047	5267.3
110.07171	5861.8
110.07295	4418.9
110.07419	2106.3
112.65354	3260.4
112.65482	5217.3
112.65611	6136.3
112.65739	5423.2
112.65868	3475.0
117.06503	1806.8
117.06639	4199.0
117.06775	10711.2
117.06911	17689.8
117.07047	19157.6
117.07183	12296.2
117.07319	5562.7
117.07455	2406.9
119.07935	1614.0
119.08074	3386.5
119.08214	11647.1
119.08353	26018.7
119.08493	41556.3
119.08633	44138.1
119.08772	28944.3
119.08911	14057.9
119.09051	2912.3
120.07758	3889.3
120.079	6761.4
120.08041	7895.6
120.08183	6329.7
120.08324	3225.5
121.06139	3697.8
121.06282	6854.7
121.06425	8706.0
121.06568	7886.3
121.06711	5001.9
121.06854	1958.4
121.09589	1786.4
121.09732	6183.1
121.09875	17079.5
121.10018	28906.0
121.10162	35027.4
121.10304	25245.2
121.10448	13523.8
121.1059	3402.9
121.10734	409.6
123.07587	2558.5
123.07734	7689.7
123.0788	13589.0
123.08028	18128.4
123.08174	14314.2
123.08321	8008.1
123.08467	2840.4
123.11401	3685.6
123.11547	7271.3
123.11694	9144.8
123.11841	7866.1
123.11987	4474.7
123.12134	1379.6
125.09147	2158.2
125.09297	4809.8
125.09447	7390.5
125.09598	8248.3
125.09748	6665.6
125.09898	3679.9
129.06599	2765.2
129.06757	5861.2
129.06914	8161.2
129.07072	8061.7
129.0723	5664.4
129.07387	2586.4
131.07964	1735.8
131.08125	9626.0
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131.08447	38032.6
131.08609	40880.4
131.08769	27013.4
131.08931	13181.4
131.09093	2892.2
131.09253	390.6
133.09453	2476.5
133.09618	9879.1
133.09782	31316.9
133.09947	54465.9
133.10112	71244.1
133.10277	55082.6
133.10442	31686.2
133.10606	9625.8
133.10771	2171.3
135.07509	1646.0
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135.08353	6180.4
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135.12062	5589.9
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149.09845	6800.7
149.1004	3160.1
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149.12973	4561.9
149.13168	6815.8
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149.13559	4057.5
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155.08945	2808.5
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157.09583	9127.7
157.09795	20206.6
157.10007	31889.3
157.10217	32469.4
157.10429	20745.9
157.1064	9477.3
157.10852	1943.7
159.10899	2616.2
159.11115	12010.5
159.1133	28111.5
159.11546	45779.8
159.11761	49305.0
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159.12193	15957.8
159.12408	3482.2
159.12624	443.1
161.0905	2620.2
161.0927	5586.5
161.09489	7989.2
161.09709	8323.4
161.09929	6466.7
161.10149	3621.4
161.12564	2955.3
161.12784	8796.2
161.13004	15518.0
161.13223	19933.8
161.13443	14440.7
161.13663	7305.6
161.13882	1053.5
167.09827	2310.5
167.10059	6425.6
167.10291	14238.4
167.10522	22669.2
167.10754	22522.9
167.10986	13997.8
167.11218	5988.5
167.1145	974.0
169.07803	1995.7
169.0804	4859.5
169.08276	11159.0
169.08511	17501.3
169.08748	15744.1
169.08984	9294.8
169.09221	3211.7
169.09456	1082.9
169.09692	5326.6
169.09929	8539.7
169.10165	9189.8
169.104	6747.3
169.10637	3299.6
171.10762	1783.0
171.11003	3769.4
171.11243	11230.0
171.11484	19043.2
171.11723	22628.8
171.11964	15987.4
171.12206	8363.9
171.12445	1816.6
173.12268	1239.5
173.12512	3442.8
173.12756	10638.0
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173.13246	23588.5
173.1349	17379.6
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173.1398	1826.2
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175.10873	6367.9
175.11122	7546.8
175.11372	6220.4
175.11621	3350.5
175.1411	2234.8
175.14359	5479.5
175.14607	8893.9
175.14856	9953.5
175.15105	7757.0
175.15353	3933.1
179.09714	2320.9
179.0997	11233.7
179.10228	24815.4
179.10486	39596.3
179.10742	40717.0
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179.11258	12775.9
179.11516	3074.2
183.10654	1402.6
183.10919	3331.3
183.11186	8200.2
183.11452	14356.3
183.11717	17370.1
183.11984	12282.9
183.1225	6245.1
183.12517	1981.0
185.12395	1958.5
185.12665	8609.3
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185.13205	21824.5
185.13477	17567.3
185.13747	10176.0
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187.13913	1832.5
187.14188	5494.7
187.14462	10191.8
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187.15288	7493.9
187.15562	3156.5
193.11792	3066.2
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193.12944	3744.2
195.1102	2733.3
195.11313	5870.4
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195.12192	4280.5
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197.12753	5451.6
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197.13646	7737.3
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199.13708	1152.3
199.14009	4031.4
199.14311	12768.2
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199.14915	20556.3
199.15218	13118.2
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201.15607	3966.0
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201.16219	17893.1
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201.16832	13649.2
201.17139	6873.9
201.17444	2255.3
211.13916	2607.0
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211.15234	9204.6
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311.21817	2267.7
311.22409	6917.5
311.22998	12590.4
311.23587	16755.6
311.24176	13102.8
311.24765	5744.9
311.25357	2312.9
325.23508	3561.3
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325.25397	11509.9
325.26028	7829.8
325.26657	3323.5
329.2334	4540.4
329.23981	8225.3
329.24622	10160.3
329.25262	8897.4
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335.21561	1976.7
335.2222	4764.6
335.22879	10069.9
335.23538	14542.7
335.24197	8495.4
335.24857	5133.8
335.25516	1954.2
349.17444	2826.3
349.18146	5117.8
349.18845	6190.1
349.19547	5328.1
349.20245	3197.4
353.21747	1786.9
353.22458	7576.6
353.23172	25885.2
353.23886	47152.8
353.24597	65324.0
353.25311	54317.8
353.26025	32087.4
353.26736	11462.2
353.27451	1926.7
371.22253	723.4
371.23022	3142.7
371.23788	11082.3
371.24557	25149.5
371.25327	40501.3
371.26093	45043.5
371.26862	31040.9
371.27631	16199.3
371.284	4091.0
382.83133	3507.5
382.83936	5772.5
382.84741	6462.9
382.85544	5076.7
382.86349	2646.0
389.22699	2462.9
389.23523	5028.0
389.2435	11742.1
389.25174	31091.0
389.25998	54820.2
389.26822	75974.0
389.27649	65534.8
389.28473	39439.1
389.29297	15114.6
389.30121	2403.7
407.15421	1124.7
407.16302	5860.8
407.17184	20151.3
407.18066	42660.2
407.18951	67192.5
407.19833	72290.8
407.20715	49605.6
407.21597	26535.0
407.22479	9040.2
407.23361	4497.5
407.24292	5073.1
407.25174	4463.0
407.26056	2516.4
407.26938	5319.6
407.27823	9884.8
407.28705	12404.3
407.29587	9891.1
407.30469	4537.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028J
PEPMASS=407.278544
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9942; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028J
SCANS=793
ADDUCT=[M+H]+
EXACTMASS=406.27124356
FORMULA=N/A
SPLASH=splash10-0pi9-0769300000-51990a92a2573141b9a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07066	65.0
82.85257	37.0
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1637.11182	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028K
PEPMASS=407.278505
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9942; sirius atomic difference: -4C, 2N, 3O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028K
SCANS=794
ADDUCT=[M+H]+
EXACTMASS=406.27120516
FORMULA=N/A
SPLASH=splash10-0a4i-0669700000-8e6c5c1e9cda2ff78fdb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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502.21472	25.0
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520.20361	13.0
530.18463	22.0
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648.16486	28.0
653.28839	22.0
658.34369	30.0
696.30414	32.0
703.29559	27.0
901.25415	15.0
907.33978	24.0
908.35504	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028L
PEPMASS=407.278517
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9942; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028L
SCANS=795
ADDUCT=[M+H]+
EXACTMASS=406.27121668
FORMULA=N/A
SPLASH=splash10-0ly9-0559400000-5328c628c25f4de790dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028M
PEPMASS=407.27876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9945; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028M
SCANS=796
ADDUCT=[M+H]+
EXACTMASS=406.27145965
FORMULA=N/A
SPLASH=splash10-0a4r-0559500000-e153dee399ada836f761
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB0000000028O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028O
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ADDUCT=[M+H]+
EXACTMASS=406.27143185
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
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DATACOLLECTOR=helenamrusso
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658.39026	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028Q
PEPMASS=407.278817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9945; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028Q
SCANS=800
ADDUCT=[M+H]+
EXACTMASS=406.27151701
FORMULA=N/A
SPLASH=splash10-0kii-0659200000-f9f60c98d41aebb20309
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1885.19763	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028R
PEPMASS=407.278834
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9945; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028R
SCANS=801
ADDUCT=[M+H]+
EXACTMASS=406.27153427
FORMULA=N/A
SPLASH=splash10-0fe0-0549200000-0e7c719a3a20e671edc6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1261.6593	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028S
PEPMASS=407.278818
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9945; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028S
SCANS=802
ADDUCT=[M+H]+
EXACTMASS=406.27151822
FORMULA=N/A
SPLASH=splash10-0f72-0769300000-e8e1231687e6b227fa2d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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699.28174	16.0
1558.17126	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028T
PEPMASS=407.278831
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9945; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028T
SCANS=803
ADDUCT=[M+H]+
EXACTMASS=406.27153113
FORMULA=N/A
SPLASH=splash10-0zmr-0549200000-11983de1693a8a78e934
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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411.21173	17.0
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434.23944	15.0
447.23416	25.0
463.20538	14.0
483.28421	26.0
503.27075	12.0
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615.51483	14.0
652.29504	26.0
716.32104	20.0
727.28625	14.0
752.5838	14.0
826.55566	14.0
1886.99878	17.0
1891.68518	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028U
PEPMASS=407.27881
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9945; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O); spectral match to CCMSLIB00005465451, "(R)-4-((3R,5R,6R,7S,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028U
SCANS=804
ADDUCT=[M+H]+
EXACTMASS=406.27150994
FORMULA=N/A
SPLASH=splash10-0k92-0964000000-7a28b99de8a8aed1b4e6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.06934	121.0
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93.07	417.0
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101.06073	237.0
103.05477	100.0
105.06987	1196.0
105.11417	101.0
106.07249	156.0
107.08398	789.0
108.09087	117.0
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109.10124	490.0
111.08244	129.0
113.09377	98.0
115.04714	86.0
115.07539	130.0
117.06897	229.0
118.07816	86.0
119.08438	821.0
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125.05014	93.0
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136.0834	85.0
136.12115	82.0
137.09694	161.0
140.06834	92.0
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141.09247	77.0
142.0771	186.0
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147.18106	87.0
148.11906	444.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028V
PEPMASS=407.278874
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9946; sirius atomic difference: -4C, 2N, 3O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028V
SCANS=805
ADDUCT=[M+H]+
EXACTMASS=406.27157372
FORMULA=N/A
SPLASH=splash10-0pb9-0459400000-b2e799e55175dd146e7b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1710.27051	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028W
PEPMASS=407.279146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9948; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028W
SCANS=806
ADDUCT=[M+H]+
EXACTMASS=406.27184621
FORMULA=N/A
SPLASH=splash10-052r-0469300000-84e00a66d97567bfc71f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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798.47498	14.0
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1156.24744	31.0
1968.47168	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028X
PEPMASS=407.279717
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9954; sirius atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028X
SCANS=807
ADDUCT=[M+H]+
EXACTMASS=406.27241723034
FORMULA=N/A
SPLASH=splash10-00di-3953000000-548ad92f71b86f0c7540
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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326.25565	2349.4
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353.22614	2179.8
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356.26871	2189.2
359.20065	16891.8
360.20432	3753.5
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372.2254	2089.4
372.26257	11014.1
373.27032	1879.7
389.19415	3433.2
389.26886	6413.4
390.27271	1752.8
407.20355	7490.1
408.20779	1845.5
409.22009	3618.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000028Y
PEPMASS=407.279226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9949; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000028Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000028Y
SCANS=808
ADDUCT=[M+H]+
EXACTMASS=406.27192631
FORMULA=N/A
SPLASH=splash10-0zp0-0559200000-ff00d27e06ecbfbd18df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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SEQ=*..*
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000290
SCANS=810
ADDUCT=[M+H]+
EXACTMASS=406.2722589
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407.27637	167.0
408.15402	32.0
408.23685	58.0
408.30679	48.0
409.14349	34.0
409.18515	48.0
409.24203	74.0
409.31363	30.0
410.21957	23.0
410.26672	30.0
410.96686	18.0
421.22391	26.0
450.29691	15.0
456.13531	16.0
503.2746	17.0
507.71188	17.0
543.24036	36.0
548.36359	16.0
578.30896	18.0
608.20441	18.0
671.29504	16.0
708.05347	11.0
769.31354	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000291
PEPMASS=407.279642
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9953; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000291
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000291
SCANS=811
ADDUCT=[M+H]+
EXACTMASS=406.27234205
FORMULA=N/A
SPLASH=splash10-0pbi-0669400000-db73f5380180ef601b91
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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82.78309	18.0
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1415.58386	11.0
1975.79626	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000292
PEPMASS=407.279795
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9955; sirius atomic difference: -4C, 2N, 3O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000292
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000292
SCANS=812
ADDUCT=[M+H]+
EXACTMASS=406.272495
FORMULA=N/A
SPLASH=splash10-0a4i-0659500000-6f777ff1d52d2a8afc4d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000293
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000293
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000293
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000294
PEPMASS=407.279809
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000294
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000294
SCANS=814
ADDUCT=[M+H]+
EXACTMASS=406.27250941
FORMULA=N/A
SPLASH=splash10-0a4r-0669500000-b53afe262a63754c0e17
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
TITLE=GNPS2LIB00000000296
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000299
PEPMASS=407.280241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000299
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000299
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EXACTMASS=406.27294112
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SPLASH=splash10-0a4r-0569400000-f098e92f868d61f997b9
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029A
PEPMASS=407.280666
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9964; sirius atomic difference: -5C, -2H, 1B, 2F, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029A
SCANS=820
ADDUCT=[M+H]+
EXACTMASS=406.27336577
FORMULA=N/A
SPLASH=splash10-0pi0-0569400000-82b490d167a4785cc915
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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698.32349	23.0
1912.01526	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029B
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB0000000029B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029B
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369.24167	175.0
370.24701	95.0
371.26041	264.0
372.25769	79.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029C
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029C
SCANS=822
ADDUCT=[M+H]+
EXACTMASS=406.27359391
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029D
SCANS=823
ADDUCT=[M+H]+
EXACTMASS=406.27377627
FORMULA=N/A
SPLASH=splash10-0pi9-0569400000-5315a7c2da4836a72292
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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408.17752	39.0
408.23593	54.0
408.30026	151.0
409.14114	21.0
409.18805	48.0
409.26425	26.0
409.32983	21.0
409.36172	19.0
410.12851	20.0
410.17267	37.0
410.24521	48.0
410.28308	30.0
410.5675	13.0
410.7261	19.0
411.31241	21.0
411.73434	18.0
411.99927	14.0
412.26746	22.0
418.21283	36.0
420.2204	19.0
421.4032	22.0
426.21262	22.0
431.11896	19.0
435.27078	18.0
440.23245	22.0
458.1835	14.0
471.22961	16.0
473.23029	12.0
478.29919	17.0
511.26703	12.0
528.11334	19.0
564.30884	12.0
571.2171	25.0
580.31183	19.0
588.35168	27.0
591.31586	24.0
595.34351	17.0
602.34839	24.0
626.35254	18.0
957.54907	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029E
PEPMASS=407.281728
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9974; sirius atomic difference: 1C, -2H, 2F, 2N, -3O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029E
SCANS=824
ADDUCT=[M+H]+
EXACTMASS=406.274428277776
FORMULA=N/A
SPLASH=splash10-0pb9-1935200000-1e14eb3e2488aa64171b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.05515	12855.5
81.03423	4226.9
81.07056	33838.9
82.87338	3002.7
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86.09731	10849.2
88.78386	2628.3
89.0242	3338.5
91.05486	14823.7
93.0705	28187.1
94.06591	7916.7
95.05017	8085.2
95.06121	4860.2
95.08618	42660.9
97.06543	3811.6
97.10172	5469.9
99.04488	6401.6
99.08108	8688.4
101.06015	6795.9
105.07038	43788.4
107.08609	35979.0
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109.10163	24145.5
111.07421	2761.4
111.08106	6932.5
116.07148	4372.1
117.0703	6569.6
119.08573	27209.5
120.08143	4489.3
121.06564	5566.0
121.10152	34397.6
123.08078	14473.2
123.11741	10467.9
125.09696	10278.3
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127.33363	2578.0
129.07082	4294.2
130.08661	7201.2
131.04982	10651.6
131.08557	20871.4
132.05293	6105.4
133.06522	3424.9
133.10156	42021.8
135.08105	9473.4
135.1171	17999.4
137.06033	6659.4
137.09642	16384.2
139.07582	4372.4
139.11192	14831.4
143.08601	9877.0
145.10155	27612.8
147.0804	6826.6
147.1171	35543.8
148.08968	4224.4
149.09631	15948.7
149.13318	7412.9
149.95692	3226.0
151.07613	7114.3
151.11208	10587.3
153.09152	11651.2
155.08611	5135.5
155.10704	4368.3
157.08917	5599.3
157.10132	30747.8
159.08058	2735.1
159.1171	46637.9
159.57236	2638.8
161.09663	6348.6
161.13287	20902.6
162.05424	13403.6
162.08961	6993.8
163.07573	3736.5
163.1122	6751.1
165.09128	13433.9
165.12753	4753.2
166.08607	3533.2
167.10696	41512.1
167.12012	3489.6
169.08655	8666.5
169.10173	9403.1
171.11746	15589.3
173.09671	4278.6
173.119	5027.0
173.13338	20955.9
175.11252	7115.3
175.14828	13124.6
177.09142	3086.0
177.12822	7430.3
177.16435	2944.3
179.10674	57726.7
180.96977	2909.9
181.12346	6249.9
182.15482	2841.8
183.11761	10544.0
183.60089	3475.2
185.1329	19162.6
187.14841	18535.7
188.03433	27316.5
188.07027	4072.8
188.10764	13948.2
188.12607	4871.2
189.11176	15160.0
189.12668	4212.7
189.16508	6833.4
191.10715	4912.1
193.08536	4619.7
193.12326	10519.8
195.11839	4386.0
195.13876	3271.6
197.13361	12715.9
199.14825	21464.6
201.13058	4303.1
201.16406	60823.1
202.05098	4046.9
203.14438	5814.6
203.18021	3967.7
206.08022	11655.6
207.13965	3351.6
209.134	10564.0
211.14861	26728.2
213.16449	10526.5
215.14418	4033.6
217.15979	4674.2
219.1395	6775.7
219.17526	7612.5
223.14912	6017.5
225.16467	10898.8
227.14397	4579.4
227.1808	5797.2
229.15984	6088.0
233.15479	3699.5
236.20218	14026.4
237.16518	5654.2
239.17987	4520.1
241.15959	6096.5
243.13943	4813.1
243.17349	4279.0
244.13475	5023.0
245.15379	6820.8
252.18837	9329.5
253.10791	2925.5
253.15877	6142.4
253.19582	22055.4
254.77838	3521.9
255.21097	33738.9
256.06204	10472.0
257.19226	3846.5
259.1701	3460.7
259.20175	4808.8
261.1622	5195.1
270.19815	3316.3
271.17252	4177.4
271.20697	13899.1
274.19064	3069.9
278.2132	3762.0
278.24985	6103.4
283.17169	3129.2
283.24274	18356.8
285.18399	3526.8
287.20053	3723.7
293.2287	14131.9
294.09436	48231.8
294.12201	4077.4
294.21567	12673.0
301.04321	3193.3
301.25159	5094.0
307.24335	14172.2
308.12851	7058.2
308.22949	5445.4
309.26019	5370.4
310.14462	3583.3
310.48184	3531.5
311.20358	4857.6
311.23874	8619.2
317.22705	8729.3
319.16345	13304.2
325.25342	11418.7
326.13824	15146.8
335.23734	38515.7
336.12616	12116.2
341.25159	4896.7
353.1781	7183.5
353.24777	172219.6
354.1337	74054.7
365.28262	3719.9
371.18475	8157.8
371.25912	92730.5
371.30307	5885.4
372.14438	31750.1
389.19293	11777.0
389.2713	101093.2
407.10181	3959.3
407.18265	152239.6
407.24789	22974.4
407.29193	176890.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029F
PEPMASS=407.28188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9976; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029F
SCANS=825
ADDUCT=[M+H]+
EXACTMASS=406.27458023
FORMULA=N/A
SPLASH=splash10-0a4r-0549600000-9c6732509d16efd050f9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.04836	50.0
86.09371	36.0
92.05295	19.0
93.047	29.0
93.06786	33.0
95.08883	48.0
96.0872	18.0
96.72539	18.0
97.06877	27.0
97.09986	21.0
100.90726	34.0
107.0837	57.0
113.43615	34.0
116.06792	25.0
117.07123	51.0
118.08752	28.0
119.08562	52.0
120.08075	24.0
121.06821	57.0
121.10512	25.0
123.084	36.0
123.12139	24.0
127.07191	24.0
129.07249	26.0
130.06177	17.0
131.08633	26.0
132.08199	21.0
133.10054	40.0
134.0916	22.0
134.62117	25.0
136.08151	32.0
139.07587	15.0
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142.44183	21.0
143.09438	26.0
143.11931	21.0
145.10364	103.0
147.07642	26.0
147.1194	88.0
148.1205	18.0
155.10652	18.0
157.03694	30.0
157.10356	93.0
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160.11667	21.0
161.09697	28.0
161.12988	21.0
162.09471	21.0
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165.07411	22.0
165.09755	21.0
166.12331	32.0
167.10838	104.0
168.1098	20.0
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170.10451	18.0
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173.13382	106.0
174.13199	19.0
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175.14915	67.0
177.10675	33.0
179.03421	30.0
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181.12395	20.0
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184.12395	35.0
185.12892	23.0
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186.08043	27.0
187.10226	21.0
187.15123	34.0
187.30214	30.0
188.15723	30.0
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190.13185	43.0
196.1292	41.0
197.13657	30.0
198.12485	25.0
198.14725	28.0
198.19443	24.0
199.15385	91.0
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226.06569	20.0
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226.17087	15.0
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232.1378	21.0
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236.05721	16.0
236.15997	60.0
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241.12898	19.0
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243.14087	74.0
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283.12421	30.0
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407.14343	19.0
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409.24762	40.0
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487.13342	23.0
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506.2536	30.0
529.2666	18.0
541.26117	28.0
557.28137	27.0
561.35876	17.0
586.27563	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029G
PEPMASS=407.282121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 27.9978; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029G
SCANS=826
ADDUCT=[M+H]+
EXACTMASS=406.27482067
FORMULA=N/A
SPLASH=splash10-0pb9-0669400000-5b494f0f02d91c1adca2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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136.07547	17.0
137.09659	28.0
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145.09952	39.0
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157.10561	29.0
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161.13315	63.0
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166.05647	23.0
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167.10664	74.0
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183.09764	24.0
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187.1144	37.0
187.1459	54.0
189.08777	26.0
189.11574	56.0
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191.14125	27.0
192.5952	25.0
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196.13034	27.0
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201.16624	60.0
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235.13049	19.0
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543.29083	20.0
562.85858	23.0
594.29901	11.0
709.26135	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029H
PEPMASS=407.330571
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 28.0463; sirius atomic difference: 6C, 4H, -3O); spectral match to CCMSLIB00004704781, Methyl Deoxycholate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029H
SCANS=827
ADDUCT=[M+H]+
EXACTMASS=406.323270693574
FORMULA=N/A
SPLASH=splash10-0a4j-2920000000-fc3f22e1eb63c13c42f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.08586	52867.5
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131.08554	24752.8
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187.12958	2470.5
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188.09547	1652.2
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201.16339	30260.0
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215.17932	16018.4
217.15852	4028.8
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218.15295	1872.5
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223.14821	3281.7
225.16354	5482.2
227.17917	8008.1
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231.17476	3027.1
231.21094	3012.5
237.16306	3002.8
239.15083	1730.3
239.17943	4698.2
241.15771	2046.4
241.19507	9034.5
243.17468	4052.6
243.21036	5302.5
245.18803	1224.2
251.17953	3287.8
253.19518	4823.8
255.17671	1929.0
255.21056	7856.9
257.18967	4016.7
257.22311	1869.1
265.19489	3595.8
267.21198	4114.0
269.19055	3281.5
269.22647	4852.7
271.20563	1491.3
279.21069	3100.3
281.22644	4239.4
283.20563	4733.0
283.24011	2458.1
293.22699	3007.0
295.24185	2021.0
297.22211	2746.8
297.25568	1649.5
306.13574	2600.2
307.24057	1370.4
311.23648	5014.8
319.24054	1354.8
325.25198	3116.6
333.25903	2319.8
334.16821	6273.1
335.16553	4775.3
336.17081	2764.2
337.25201	3143.9
347.2764	2115.9
349.18069	2441.9
350.19467	1420.8
351.19592	16809.5
351.26788	2765.8
365.28336	4369.9
379.33664	3620.5
389.31879	13062.1
407.26987	2850.4
407.33026	63977.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029I
PEPMASS=409.294708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 30.0104; buddy atomic difference: 1C, 2H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029I
SCANS=828
ADDUCT=[M+H]+
EXACTMASS=408.2874077
FORMULA=N/A
SPLASH=splash10-0ab9-0569300000-fa3623bfc6111c241f3f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029J
PEPMASS=409.294833
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 30.0105; sirius atomic difference: 1C, 2H, 1O; buddy atomic difference: 1C, 2H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029J
SCANS=829
ADDUCT=[M+H]+
EXACTMASS=408.28753271
FORMULA=N/A
SPLASH=splash10-0ab9-0439400000-b00b06c79f326ff3ad9d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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609.19257	20.0
626.33984	22.0
630.35583	24.0
630.50018	15.0
689.36298	14.0
756.33582	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029K
PEPMASS=409.2977
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 30.0134; sirius atomic difference: 1C, 2H, 1O; buddy atomic difference: 1C, 2H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029K
SCANS=830
ADDUCT=[M+H]+
EXACTMASS=408.2904
FORMULA=N/A
SPLASH=splash10-0a4i-7921500000-57148d26faeef9e00375
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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255.21045	6304.1
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265.19437	3209.9
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283.20627	2484.8
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339.26746	3309.2
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389.49118	1532.8
391.30157	2924.2
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409.22168	4024.3
409.26633	111857.9
409.34656	68234.6
409.76822	42524.1
618.25323	1591.2
634.23834	1341.0
744.53473	1554.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029L
PEPMASS=409.309904
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 30.0256; sirius atomic difference: 5C, 2H, -2O; buddy atomic difference: 5C, 2H, -2O); spectral match to CCMSLIB00004704935, CHOLIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029L
SCANS=831
ADDUCT=[M+H]+
EXACTMASS=408.302603546875
FORMULA=N/A
SPLASH=splash10-0a5a-1920000000-9e0060b3d72a77b628ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.0705	88142.8
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109.06519	63132.5
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113.09635	6514.4
117.07026	13699.3
119.08583	100294.7
121.06541	13129.5
121.10145	71982.1
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125.06013	3325.3
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128.06274	3896.6
129.06993	11527.2
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133.06538	2162.6
133.10138	109872.1
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138.5598	2213.1
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142.0778	3142.7
143.0858	28320.9
144.09312	2867.3
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148.12003	2877.4
149.09619	53302.5
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153.09114	3573.5
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255.1749	6078.6
255.21054	5622.2
257.18936	11442.3
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259.20526	3841.7
261.16388	3143.0
263.18024	4813.9
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269.19061	9008.3
269.22577	3663.2
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273.22278	2476.9
273.25412	2251.8
277.1951	6037.4
279.21042	5051.2
281.22763	8030.5
283.20602	12216.7
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285.18909	2766.7
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293.2254	4445.7
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297.22409	4524.3
303.20868	2705.5
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317.24792	8906.0
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323.23575	2522.7
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327.23199	4036.4
333.25793	8552.9
335.23801	5666.8
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345.24405	9279.6
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373.28961	7010.2
377.22495	2129.1
377.26746	11687.1
391.29559	30000.3
391.33835	12198.4
409.2735	5642.7
409.31433	47538.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029M
PEPMASS=409.310078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 30.0258; sirius atomic difference: 5C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029M
SCANS=832
ADDUCT=[M+H]+
EXACTMASS=408.302778477226
FORMULA=N/A
SPLASH=splash10-0a59-3930100000-324f8b52ac24cdd7ee41
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.54345	1077.1
55.05478	17362.8
57.07038	25453.4
67.05466	8326.1
69.07024	78767.3
71.04954	3594.1
71.08597	11565.7
79.05438	5830.4
81.07007	43165.3
83.08569	46714.1
85.06489	1430.4
85.10123	8496.6
86.60267	1278.0
91.05422	4573.7
92.54492	1313.9
93.06995	24808.0
95.04922	1727.1
95.08556	45410.8
97.06472	3785.2
97.10121	18805.6
105.06992	19717.3
106.91357	1349.9
107.08551	38328.1
109.10123	34578.1
111.08043	2490.4
111.11682	6232.1
112.99989	3146.2
117.06995	5021.5
119.08559	18341.9
121.06459	4659.1
121.10117	34223.4
121.46561	1768.2
123.08057	4183.0
123.11676	24369.9
125.09647	3767.9
125.13258	4822.3
126.05491	5441.3
127.05847	1482.5
127.11181	4221.5
129.06949	2390.3
131.08559	15315.9
133.09195	2438.4
133.10118	27292.4
135.08002	3157.8
135.11682	24541.1
137.09595	1705.7
137.13249	12611.0
139.11163	1886.1
143.08542	12176.2
145.10127	32346.5
147.08041	2901.7
147.11673	26941.5
149.09628	4688.0
149.13263	17494.0
151.07729	1396.4
151.14903	2680.7
153.09042	2119.4
154.69063	1558.1
155.08525	6357.6
155.14308	5972.0
157.10117	20988.1
159.08023	5642.8
159.11699	34154.5
161.0959	7760.1
161.11983	2186.8
161.13255	24216.4
163.11157	3916.3
163.14816	13330.2
165.12743	1806.1
165.16342	1549.5
169.02634	3310.4
169.10075	8627.2
171.08055	10710.2
171.11684	10762.5
172.08823	1555.1
173.09613	80739.8
173.1322	16565.0
175.11201	24932.3
175.14807	9492.7
177.09071	5477.8
177.12737	4542.4
177.16399	11252.5
179.1431	2241.9
181.10135	3609.5
183.11673	12328.1
185.09605	2943.6
185.13226	16151.5
187.11177	48535.2
187.14781	16291.8
189.09062	2171.8
189.12743	7650.7
189.1636	11521.2
191.10661	38961.4
191.17908	9019.5
193.10245	1748.3
195.11644	7044.0
197.13237	11729.4
199.11163	4736.9
199.14807	18897.4
201.12759	4698.3
201.16319	13891.9
203.1434	3047.2
203.17999	10143.2
205.12177	3221.8
205.1944	4421.6
207.11751	2305.6
209.13232	7935.8
211.11087	3030.0
211.14822	10124.4
213.1274	4759.5
213.16316	13504.3
215.10677	2421.7
215.14317	5107.3
215.17984	5133.6
217.123	2885.2
217.15831	2790.4
217.19505	6781.7
219.1748	2182.1
219.21082	2995.9
223.11182	2076.4
223.14835	4976.2
225.12675	5424.7
225.16345	7677.0
227.14444	8644.6
227.17937	6065.8
229.12251	1689.6
229.15889	3823.9
229.19493	6092.3
231.138	2890.7
231.1748	3395.4
231.21048	5364.9
237.16304	6552.2
239.14333	2734.6
239.17967	7898.8
241.15825	2344.4
241.19511	5070.6
243.13773	2939.6
243.20969	2136.0
245.19041	2270.9
249.16344	4260.3
249.22	2407.5
251.14221	1780.7
251.18068	8219.3
253.15921	1526.7
253.19455	6188.2
255.17415	4208.0
255.21071	5196.9
257.19009	2745.7
257.22537	2319.3
265.15872	5494.1
265.19489	4951.9
267.17432	37410.7
267.20575	1950.5
269.18967	8904.6
271.20538	4430.8
279.21091	2615.4
281.19104	2843.1
281.2262	4558.6
283.16989	2750.5
283.20468	2773.0
283.24042	3688.6
285.18481	5216.4
285.21793	2610.0
289.19434	2007.7
293.1915	1568.3
293.22614	5913.9
295.20633	2744.7
297.22119	4216.6
299.23764	1607.0
303.20813	2205.4
307.20581	4086.6
307.24176	2784.0
309.25696	2932.1
311.23776	3750.8
313.21658	1553.3
321.22174	4479.0
325.21692	2860.6
325.25226	3318.6
339.23141	3297.8
339.26749	2716.4
349.28955	3710.9
363.30585	3730.4
373.28931	3340.9
381.31607	3903.5
391.29425	21260.7
391.34564	13286.5
409.30768	56468.7
409.34686	82995.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029N
PEPMASS=409.310011
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 30.0257; sirius atomic difference: 5C, 2H, -2O; buddy atomic difference: 5C, 2H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029N
SCANS=833
ADDUCT=[M+H]+
EXACTMASS=408.302710916752
FORMULA=N/A
SPLASH=splash10-0a59-2951000000-d244b93d616682e682d7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.88014	2173.3
79.05431	34610.2
81.03338	2312.7
81.07002	210417.8
82.07348	4912.3
83.04942	15876.2
83.08565	144187.0
84.08884	4663.1
85.02839	4177.5
85.06496	25673.0
85.10123	17835.6
87.04453	2270.1
91.05412	38068.0
93.06988	102681.7
94.06484	5648.2
95.04909	38017.0
95.08549	205590.6
96.08887	3181.8
97.06477	41165.6
97.10117	62012.9
99.04399	8624.9
99.08038	19045.2
101.05973	3589.6
105.06985	83190.1
107.04914	7653.4
107.08549	150557.0
108.08852	3003.2
109.06485	34771.8
109.10117	170638.5
111.04402	4267.4
111.08048	21677.6
111.11675	34135.1
113.05967	9340.5
113.09612	9385.1
115.05356	2612.0
115.07545	11437.0
117.06976	18393.7
119.08554	90011.6
121.06484	27742.2
121.10112	120625.4
122.10463	3024.1
123.0806	26663.3
123.11672	132497.8
125.05949	3391.7
125.09623	24027.3
125.13258	17893.5
126.09094	3064.8
127.07542	4551.2
127.11169	19189.5
128.06195	5222.3
129.07033	15756.7
131.08543	63103.9
133.06464	12955.2
133.10115	89452.1
135.0804	29948.3
135.11676	78025.0
137.05945	4477.2
137.09612	20293.6
137.13239	50711.5
138.09085	11757.8
139.039	2898.4
139.07506	6504.3
139.09483	8069.0
139.11194	11983.6
141.06998	8731.4
141.09091	4892.0
141.12758	6965.3
142.07791	5139.6
143.08557	56538.7
143.10686	9615.8
144.09229	2869.9
145.0648	8462.2
145.1011	107476.2
147.08009	24831.8
147.10527	4080.0
147.11679	80585.3
149.09604	26289.2
149.13243	56222.0
151.07524	4901.0
151.11186	24686.9
151.14792	14278.9
153.09122	8963.7
153.1274	8586.9
155.07318	2145.3
155.08554	43688.1
155.10562	5108.6
156.103	3507.2
157.1012	114287.7
158.10751	4063.6
159.0808	17324.3
159.11681	101466.5
160.26761	2379.9
161.09608	26266.3
161.13242	73941.7
162.1356	2597.3
163.07547	2870.3
163.11171	20188.4
163.14821	46203.1
165.06998	2458.2
165.09019	2520.5
165.12718	15706.6
165.16357	5721.5
167.08582	10151.7
167.10658	8297.3
167.14345	3192.9
169.10104	48976.4
169.11494	2725.2
169.12267	7995.4
170.10822	5529.3
171.08063	18801.2
171.11673	75046.4
173.09616	54679.2
173.13243	72997.4
174.10161	2674.2
175.07494	3096.0
175.1122	32070.8
175.14822	37058.5
177.09067	6233.0
177.12775	15680.3
177.16374	36591.0
179.08614	8045.7
179.10669	6015.3
179.1431	9547.3
179.17969	5636.0
180.09232	3334.1
181.101	29186.6
182.10892	5021.0
183.0808	4760.7
183.11681	79619.0
184.07288	3597.0
184.12257	4270.0
185.09618	14771.9
185.13249	59045.1
187.11176	26457.8
187.14796	46978.1
189.09073	8686.1
189.12767	17752.6
189.16359	30534.0
191.10674	9583.6
191.14371	11219.2
191.1792	18570.3
192.09291	2888.7
193.10155	10705.4
193.12091	4643.9
193.1584	4094.4
194.10829	4579.5
195.11687	45785.8
196.1243	5125.3
197.09602	6841.7
197.13257	58943.7
198.13802	4203.7
199.11168	21635.5
199.14809	54754.0
201.09058	3447.4
201.12769	24788.8
201.16379	33732.1
203.14304	11612.4
203.17963	24555.4
205.10283	3956.9
205.12234	5219.6
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205.1953	9224.5
207.11696	25007.9
207.13545	4134.8
207.17407	5446.1
208.12251	6094.1
209.09763	4491.4
209.13255	67144.5
209.19028	3109.7
210.13863	6969.3
211.11282	15179.2
211.14815	61263.4
212.15457	3753.8
213.12801	28682.3
213.16362	56260.0
215.10851	3154.4
215.14343	29286.9
215.17952	34761.9
217.12244	9364.1
217.15939	13168.9
217.19406	13266.3
219.11728	6689.6
219.13745	4107.1
219.17451	10911.0
219.20946	3116.2
220.12424	3618.3
221.13274	25070.1
221.15247	3637.4
221.19006	7967.9
221.99358	2342.6
223.1116	7918.6
223.14832	47400.4
223.20717	2336.1
224.15602	4021.8
225.12813	19435.5
225.16353	32936.4
227.14334	38018.4
227.17883	28426.6
229.12233	6627.1
229.15941	19883.4
229.19467	21261.3
231.13766	7143.9
231.17508	12808.2
231.21135	8983.5
232.12491	7264.3
233.13205	13892.6
233.15369	4219.0
233.19044	11676.9
234.13994	8318.8
235.14801	23609.1
235.20528	5824.5
236.15572	9301.0
237.12805	12558.4
237.16386	34278.0
238.17137	4869.6
239.1068	6268.5
239.14331	22179.4
239.17961	25704.4
240.15016	3714.5
241.12166	8239.0
241.15875	19997.5
241.19556	14105.6
243.13867	13874.1
243.17494	8899.4
243.21069	10622.6
245.15402	5107.5
245.19014	7610.9
245.22641	4660.0
245.80484	2607.0
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247.17111	2713.0
247.205	3891.8
248.07129	2572.6
248.15578	8448.6
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250.17043	9995.7
251.14413	14526.4
251.17957	43265.8
251.20276	4971.6
252.18498	5431.7
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253.15901	19591.1
253.19551	19629.1
255.13748	5041.9
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255.21025	16110.5
257.15393	6091.6
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259.16983	4604.5
259.24252	4942.6
261.16397	13813.1
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262.17102	3989.1
263.14297	4511.7
263.17938	20541.7
265.15884	37615.4
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267.21027	15981.1
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269.22586	15975.7
271.16995	6208.9
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277.19287	13500.6
277.25211	3440.2
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283.20529	17532.5
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299.27213	2939.3
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305.24908	4821.0
307.20575	22681.5
307.24182	8291.0
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309.25693	6543.9
311.20074	9282.1
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311.2702	4801.2
313.25174	6603.3
317.25006	3501.9
321.18536	4932.2
321.22122	25127.3
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323.23618	5458.8
325.21585	8918.1
325.25259	17882.9
327.23276	4243.2
327.2681	5368.5
331.24109	6360.8
333.2594	5033.3
335.20099	2848.4
335.23721	6919.8
335.27628	3328.1
339.23056	10928.7
339.26895	10757.4
345.26013	2829.6
345.30096	2789.4
349.25043	6644.7
349.28989	9474.6
351.22952	3654.9
351.26813	10393.4
353.24756	5250.9
353.28571	5918.6
355.30014	3119.1
361.29019	4978.4
363.26703	6480.9
363.30713	15092.6
365.2851	6170.8
367.30127	7227.6
373.2489	4581.3
373.28848	36357.2
379.29871	12384.7
381.31543	9714.5
391.25925	14541.3
391.29712	247344.8
391.33469	38605.6
409.30978	269212.6
409.3519	71020.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029O
PEPMASS=409.310551
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 30.0263; sirius atomic difference: 5C, 2H, -2O; buddy atomic difference: 5C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029O
SCANS=834
ADDUCT=[M+H]+
EXACTMASS=408.303250576283
FORMULA=N/A
SPLASH=splash10-067i-4962100000-30f5e308893c34284e77
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05482	19814.7
57.07043	36307.1
61.00162	1673.8
66.4366	1435.5
67.05463	14012.3
69.07027	170077.3
71.04916	3309.0
71.08588	14377.9
73.07156	2283.9
79.05402	5043.6
81.07011	48554.4
81.4845	1757.4
83.04916	2923.4
83.08573	65381.3
85.0648	2426.7
85.101	3233.5
91.05427	8878.1
93.06997	19130.7
95.04879	4853.0
95.08557	53620.6
97.06454	3646.9
97.10134	16425.2
105.07001	19969.8
107.08563	38679.2
107.09251	1290.3
109.06421	6162.3
109.10123	35096.9
111.07996	3759.9
111.11619	4680.1
117.06922	5119.7
119.08562	19813.4
120.34148	1507.4
121.06444	4379.5
121.10127	30351.0
123.0798	3936.8
123.11697	20413.7
125.13177	7107.6
127.1119	1740.8
129.06934	3861.9
129.89571	1573.7
131.08559	35453.2
133.10124	27955.7
135.08023	3528.1
135.11687	21960.4
137.09512	1946.8
137.13245	8615.9
139.1116	1616.4
139.14717	1816.0
141.06902	2489.2
143.08563	24687.1
145.06398	2171.5
145.10123	43712.4
147.07993	1784.1
147.11688	21046.6
149.09543	3360.6
149.13266	14352.3
151.1114	2431.9
151.14755	3518.1
155.08549	10764.2
157.10115	27044.0
159.08102	7801.3
159.11697	26763.4
161.09642	8768.0
161.1328	21620.8
163.11069	7302.7
163.14853	14309.3
163.16042	3008.3
165.12686	2854.0
165.16278	2844.2
167.08437	4426.0
169.10143	11533.0
171.07994	4332.1
171.11708	17066.8
172.95447	1717.9
173.09619	32720.1
173.13216	19831.5
175.11169	17217.5
175.14842	9403.1
177.12735	2038.9
177.16394	12110.6
181.10153	8590.0
181.11533	1557.9
183.10243	1643.5
183.11688	25623.2
185.0956	3869.9
185.13278	30344.8
187.11177	30029.1
187.14801	10186.1
189.08997	2640.3
189.12617	6109.5
189.1626	7077.5
191.10681	20610.7
191.14153	2053.8
191.17841	5893.7
193.09982	3589.5
193.15742	2298.6
194.10672	2244.1
195.11719	18799.0
195.13531	2458.2
196.12306	3042.0
197.09409	1967.0
197.13255	25013.5
198.13858	2536.8
199.11183	9424.6
199.14819	15403.3
201.12755	17421.0
201.16367	10312.5
203.14143	6123.5
203.17822	1907.7
205.12222	3219.9
205.19492	2918.5
207.11586	4850.9
208.12282	1726.8
209.1153	2080.3
209.13223	20384.9
210.13773	1993.5
211.11029	5062.5
211.14827	26667.1
213.12845	13959.6
213.16362	10165.3
215.14343	12373.5
215.17789	4779.9
217.12166	4486.5
217.15709	5184.2
217.19528	7663.8
219.13701	2424.9
219.17424	3522.1
220.12331	2265.0
221.13138	6128.3
222.13867	1799.3
223.14853	15173.7
224.15237	1921.6
225.12814	9581.0
225.16428	12266.1
227.14343	16287.7
227.17711	2487.5
229.12201	3688.7
229.15935	9059.4
229.1933	2152.8
231.13594	7132.2
231.17157	3901.8
231.20926	4070.2
233.13069	3403.4
235.14812	12646.4
237.12746	2417.2
237.16385	17254.5
238.17023	6899.5
239.14119	6714.2
239.17937	18284.3
241.15622	5886.2
241.19438	4002.4
243.1358	5419.2
243.20906	3533.6
245.15184	6010.5
247.14604	6432.1
249.16435	10858.1
249.21872	1864.8
251.14134	7045.0
251.17897	8503.6
252.18761	2799.1
253.15854	8778.4
253.19534	7756.9
255.13655	2874.0
255.17241	13036.5
255.20952	3844.4
256.18097	5980.2
257.15219	3129.2
257.18982	8661.7
260.15192	1776.6
261.16296	3880.3
263.1778	5363.7
265.15659	13033.0
265.19254	6670.6
266.16507	1767.7
267.17453	42691.9
267.20511	3501.2
269.15509	1749.4
269.18756	10253.6
269.22406	4510.0
270.19342	3339.8
271.16501	2500.4
271.20404	3667.6
275.17725	2420.0
277.1922	3655.0
279.17267	2917.5
279.21075	3415.8
281.18982	3563.4
281.22342	3692.1
283.17117	9071.4
283.19949	3213.3
283.2403	5407.3
284.17697	4469.9
285.18546	17117.8
289.19373	3138.7
291.20404	2009.1
293.19119	2263.4
293.22482	6369.0
295.20331	3662.5
297.18314	2240.6
297.21875	3983.7
299.23364	2243.9
303.20892	4213.9
307.20322	7318.2
307.23846	3699.4
309.22128	3189.2
309.25586	4583.7
311.19794	1842.6
311.2337	5077.3
314.25662	1802.1
317.22479	2526.9
321.2189	11672.6
321.25705	4604.1
323.27039	5479.1
325.21359	8385.3
325.25003	3649.7
339.22839	4721.5
339.26578	3488.3
349.28619	4221.5
351.26584	3202.7
363.26682	2513.1
363.30518	21382.0
373.29013	8780.9
381.31598	47721.7
391.29727	52240.0
391.33676	5259.6
409.30624	128642.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029P
PEPMASS=409.31029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 30.026; sirius atomic difference: 5C, 2H, -2O; buddy atomic difference: 5C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029P
SCANS=835
ADDUCT=[M+H]+
EXACTMASS=408.30298998354
FORMULA=N/A
SPLASH=splash10-0a4j-3941100000-73cbe3b2a9ca721bc86e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05478	10943.0
57.07039	14354.3
67.05469	8072.4
69.03392	1482.8
69.07022	55405.9
71.04937	1558.2
71.08582	7161.7
79.05441	5984.5
81.07005	35762.1
83.04916	1867.0
83.08566	34060.4
85.0648	2985.6
85.10131	3995.9
91.05419	4289.8
91.4958	1165.7
93.06988	18857.5
95.049	2209.0
95.08554	59817.1
97.06504	2425.7
97.1012	13207.6
98.98418	1620.3
99.04415	1443.1
99.08035	2099.1
105.06989	26928.1
107.04966	1673.7
107.08552	43536.9
109.06488	3976.0
109.10121	36266.2
111.08046	4401.1
111.11675	5293.2
113.0961	1573.3
117.07022	2978.8
119.08547	24883.9
121.06503	3142.1
121.10126	31131.8
123.08048	4564.7
123.11679	19546.2
125.09612	2858.8
125.13237	2972.5
127.11154	1951.9
131.08543	13872.8
133.10098	26093.1
135.08052	17943.8
135.11661	20382.8
137.09604	5150.6
137.13271	8297.5
143.08546	7765.2
145.10115	25495.3
147.08	4428.7
147.11684	32152.0
149.09645	5650.0
149.13263	19312.4
151.1118	1811.7
151.14851	2558.0
155.00987	1499.1
155.08563	5518.4
157.10127	17783.7
159.08043	3738.2
159.11684	24271.9
161.09613	10414.0
161.13252	21496.9
163.11201	7488.7
163.14815	20491.1
165.1286	1890.7
165.16403	2526.0
167.08604	1663.8
167.14291	1631.8
169.10153	4735.7
171.08023	4172.4
171.11707	12658.3
173.09604	22902.1
173.13248	15448.3
175.11197	19611.9
175.14832	21872.7
177.12827	6279.8
177.16385	14246.8
179.14331	2473.3
181.10103	3820.5
183.11688	8630.2
185.09702	1849.3
185.11722	2144.7
185.13252	14005.8
187.1118	25312.7
187.14801	21732.4
189.12724	6579.2
189.16383	22626.7
191.10623	14721.3
191.11911	1364.4
191.14374	1795.9
191.17923	10324.9
193.10121	1852.6
193.15849	2789.2
195.11632	5163.0
197.1326	8996.0
199.11147	3754.1
199.14838	9657.7
201.1272	5245.2
201.16347	15360.2
203.14363	10615.5
203.17957	32414.6
203.19702	1087.0
205.12193	2373.3
205.1584	17008.2
205.19666	1678.4
206.92838	1515.4
207.11804	1576.1
207.1727	2337.9
209.13269	11880.7
211.14812	11991.6
213.1274	3556.4
213.1633	10921.8
215.14331	4616.5
215.17944	6021.7
217.12286	2083.5
217.15968	3685.3
217.19475	6734.8
219.17438	5206.1
221.13278	2501.6
223.14952	7256.9
225.12746	3942.8
225.16235	6676.0
227.14333	5739.4
227.17937	5056.9
229.12148	2431.6
229.15912	4040.6
229.19431	6306.1
231.17407	5514.7
231.21017	4125.5
233.13263	1573.8
235.1489	3151.1
237.16443	7752.8
238.17114	2697.9
239.14354	2514.1
239.17996	6219.4
241.15729	2193.2
241.19489	4170.4
243.13768	2945.4
243.21034	2482.2
245.1898	3306.6
245.22574	1541.5
247.14713	2370.8
247.2077	1829.7
249.16302	3705.5
251.14226	1724.7
251.18001	7271.5
253.19521	5851.1
255.17419	6321.2
255.20927	2553.5
256.18066	1560.7
257.19067	3404.1
257.2272	1944.7
261.22049	1710.7
263.17969	2577.2
265.15967	3301.6
265.19376	2718.3
267.1745	16470.9
267.20651	2317.0
269.15924	1783.9
269.19006	10724.3
271.1723	1334.0
271.20514	4059.5
279.17398	1804.4
279.20975	3026.9
281.22754	2556.0
283.16898	3153.1
283.20685	2271.9
283.24203	4203.5
285.18643	4221.7
285.25345	2176.1
287.14981	8642.8
293.22559	3637.1
295.15521	6078.5
295.2435	4194.1
297.22165	3620.7
299.23499	1706.2
301.32932	1560.4
307.20557	2909.9
307.24045	2522.6
309.22128	2153.5
309.25577	1511.1
311.23767	2922.7
313.25299	5852.6
321.22015	2985.6
323.27158	1721.0
325.21652	2771.8
325.25208	2320.2
327.181	16962.8
339.26962	2771.8
349.28998	1977.1
351.26785	2596.9
363.30493	7226.8
367.29868	1642.8
373.28876	4411.3
374.63516	1414.4
381.27994	1371.6
381.31656	9797.8
391.29279	15284.2
391.345	11546.9
409.26395	6787.2
409.30801	44364.0
409.34695	58938.6
419.36987	1589.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029Q
PEPMASS=409.310455
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 30.0262; sirius atomic difference: 5C, 2H, -2O; buddy atomic difference: 5C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029Q
SCANS=836
ADDUCT=[M+H]+
EXACTMASS=408.3031553222661
FORMULA=N/A
SPLASH=splash10-0a4i-4940100000-c3360f42d6ce5de7dc43
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.56702	1014.2
52.89457	872.7
55.05482	9949.9
57.07041	9668.9
58.32219	1056.0
65.5183	1064.8
67.0546	5403.1
67.21318	1098.7
69.07027	30586.5
71.04972	1513.8
71.08592	6045.8
79.0545	2033.9
81.07009	26065.9
81.26297	1133.7
83.04939	1373.4
83.08572	28765.5
85.06487	3471.7
85.10152	2024.6
86.09651	1383.4
86.92624	1072.5
91.05412	2625.9
93.06998	10799.8
95.08558	35964.9
97.06499	6928.7
97.10138	11543.9
99.08049	3931.7
105.07003	10157.9
107.08566	20845.2
109.06503	1478.6
109.09439	2183.7
109.10127	24438.2
111.08053	2501.4
111.11691	4396.2
113.09608	6822.7
117.06998	2974.2
119.08556	14988.9
121.06489	2697.2
121.10126	17573.6
123.08015	1474.4
123.1167	16833.8
125.09606	2950.1
125.13248	3309.1
129.06982	1228.5
131.0854	5945.0
133.10123	14372.4
135.11678	15300.2
137.09666	1367.7
137.13266	7137.1
143.08572	9082.3
145.10121	14558.6
147.08031	1561.0
147.11693	14775.8
149.09572	1951.9
149.13248	16971.0
151.14804	2946.1
155.08551	3970.0
157.1013	16273.4
157.46461	1227.5
159.11682	18999.9
161.09599	2557.2
161.13264	13760.6
163.11244	1647.2
163.14804	12985.0
165.12677	2917.7
169.10153	3887.9
171.0807	1661.0
171.11673	11239.5
173.09683	7356.6
173.13261	12073.0
175.11151	5131.3
175.14757	9986.0
177.12738	2117.1
177.16425	6196.6
179.14319	2657.0
181.10184	2017.7
181.15863	1690.0
183.11679	6737.6
185.13257	9336.3
187.11139	1830.8
187.14833	13928.0
189.0903	6295.1
189.12648	2187.2
189.16452	8886.1
191.14322	1527.3
191.17917	5420.0
193.15836	1842.6
195.117	3721.4
197.13252	9865.3
199.11162	2586.0
199.14842	8879.7
201.12726	15115.0
201.16437	9131.8
203.14288	4723.7
203.18007	12083.4
205.15892	3744.4
207.17447	1835.9
209.13248	4627.4
211.1469	5694.7
213.12794	2764.4
213.16411	7877.5
215.14319	11569.7
215.17883	6449.2
217.19577	3660.5
219.17409	4036.1
223.14796	4400.2
225.16374	3501.0
227.14285	2054.4
227.17876	4099.0
228.15097	3571.4
229.15945	5444.7
229.19536	5013.5
230.13062	1872.3
231.17386	2633.0
231.21092	3251.4
233.08278	1450.3
233.19025	2852.5
237.16364	3301.5
239.14238	1904.1
239.1796	4129.9
241.16049	2468.9
241.19446	3879.2
243.21025	2927.0
245.1895	3313.7
245.22643	4016.2
247.20732	1868.2
251.1799	5229.4
252.18562	1506.4
253.19507	4973.0
255.17419	1414.5
255.21132	5581.7
257.19061	2875.9
257.22632	4267.6
261.22202	1357.5
265.15912	3354.5
267.17413	4821.4
267.21078	3524.7
269.18958	3483.6
269.22595	8033.4
271.20581	2517.2
279.21011	1718.5
281.18945	1850.0
281.22568	4053.3
283.16858	1960.9
283.24213	1631.1
285.18893	1769.1
285.22168	6504.7
295.24408	2901.2
297.25546	1491.8
299.23862	2552.0
307.20386	1567.7
307.24167	1406.1
311.23715	2411.5
313.25244	2757.0
321.25708	1626.1
323.27527	3166.6
325.25369	1888.5
335.276	1783.7
338.05289	1335.8
339.23041	1938.8
351.27014	1629.2
365.2832	3860.3
381.31525	1629.4
391.29654	4307.9
391.33981	18544.9
409.30884	58075.8
409.34848	43584.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029R
PEPMASS=409.310577
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 30.0263; sirius atomic difference: 5C, 2H, -2O; buddy atomic difference: 5C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029R
SCANS=837
ADDUCT=[M+H]+
EXACTMASS=408.303277392578
FORMULA=N/A
SPLASH=splash10-0cdi-8964600000-1132b66c6222a83d68b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05464	77.4
57.07068	885.2
58.0653	251.4
67.05422	139.9
69.07053	3639.0
69.0938	42.3
69.10815	15.0
70.07409	358.6
71.08698	57.9
75.32748	64.9
79.174	40.8
81.07075	372.3
83.08593	1374.3
83.11159	12.1
84.08918	123.6
95.08607	754.5
95.92862	123.5
97.10432	69.4
98.95998	142.4
107.08505	115.9
108.08914	177.5
109.06429	212.3
109.10193	225.7
109.20085	59.1
110.2179	45.4
111.0794	297.4
112.08162	115.2
119.0862	259.8
121.06706	144.2
121.10361	40.0
123.06585	142.1
123.11716	471.2
125.13294	168.3
131.08458	79.1
133.10133	197.3
135.04358	249.2
135.08005	65.0
135.11528	284.2
137.06224	31.0
137.13205	284.3
145.10426	253.1
146.1055	98.7
147.08443	81.0
147.29944	55.1
149.07318	299.2
149.1347	202.9
150.1378	219.0
154.05576	50.5
159.11487	276.4
160.11946	70.7
161.0959	122.0
162.13403	43.7
163.10938	109.9
163.14525	242.0
169.96657	140.5
171.07794	145.7
171.12027	88.1
173.09711	289.5
173.13551	275.4
175.0737	110.9
175.11014	178.4
177.09308	127.7
185.0938	119.1
187.14642	180.5
189.09033	704.8
189.12927	64.1
189.16335	120.0
190.0954	80.5
191.1041	165.1
191.17798	285.4
198.13472	266.3
199.11188	180.4
199.14763	140.0
199.69051	7.1
200.57047	45.2
201.12692	48.1
201.1664	56.2
203.17834	178.6
205.12172	106.5
205.19353	35.0
209.13469	14.1
210.14415	89.6
211.14969	74.0
212.14722	258.9
212.18764	9.8
217.12399	129.7
219.13695	200.4
224.14893	104.2
225.16154	196.8
227.10219	112.0
227.14177	172.5
227.17697	199.6
229.12003	85.8
232.22142	92.4
234.23334	30.8
236.14983	172.5
237.16838	83.1
238.13347	153.8
238.15373	42.8
239.14563	81.6
239.20099	100.6
240.14639	132.2
241.15988	111.0
243.13821	360.7
244.22057	62.5
253.15654	223.8
260.21054	84.3
267.17572	19.3
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268.17517	54.3
269.15369	44.3
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269.22897	82.1
275.23773	105.0
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279.20685	45.9
281.19092	239.8
281.2265	125.7
283.16833	296.7
283.23984	126.4
284.18768	30.0
285.1828	621.3
286.18054	167.5
291.21332	81.4
296.24759	24.9
299.19601	65.7
301.03702	222.0
305.06268	126.9
306.16788	55.8
307.12195	16.1
307.2012	44.8
307.24518	85.2
310.22321	185.2
311.15457	135.2
312.19748	42.2
315.26926	165.6
319.19669	22.6
321.22061	123.1
322.22427	255.1
325.24994	73.7
326.21573	42.4
334.2576	225.4
339.2309	148.3
339.26709	94.2
352.29977	38.9
355.30502	41.7
363.30334	109.6
364.30396	85.1
366.32526	24.1
367.29526	255.1
368.30188	82.3
372.78937	255.2
373.26608	57.6
376.27057	139.5
380.30667	177.8
381.27924	493.2
382.28271	46.0
382.31177	138.6
383.01694	73.1
391.29767	175.0
393.31384	343.1
393.36197	42.0
393.617	23.4
394.31418	193.9
409.04602	215.1
409.18695	190.1
409.31161	2478.3
409.34128	1033.9
409.42279	33.5
409.94327	37.7
410.31091	1690.7
410.37582	84.9
410.98477	21.4
411.2532	89.1
411.29202	311.1
411.32321	643.0
412.32486	244.1
412.43176	69.4
413.31674	200.0
505.35352	97.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029S
PEPMASS=409.343903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 30.0596; buddy atomic difference: 1C, 6H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029S
SCANS=838
ADDUCT=[M+H]+
EXACTMASS=408.33660259
FORMULA=N/A
SPLASH=splash10-0a4i-0894500000-4198bce28b1f5b330c05
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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137.09793	236.0
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413.00174	140.0
413.93954	96.0
499.26923	188.0
623.5976	76.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029T
PEPMASS=409.34668
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 30.0624; sirius atomic difference: 6C, 6H, -3O; buddy atomic difference: 6C, 6H, -3O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029T
SCANS=839
ADDUCT=[M+H]+
EXACTMASS=408.3393796875
FORMULA=N/A
SPLASH=splash10-0aba-3920000000-0e63e46fbca646ef562a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.78506	2393.9
66.14001	4932.3
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86.50738	2047.2
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93.07031	59325.5
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109.09406	4953.7
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387.51825	2764.2
391.33542	33991.8
402.85834	2556.1
409.30817	5491.2
409.34933	39649.7
418.21548	2405.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029U
PEPMASS=409.345883
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 30.0616) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029U
SCANS=840
ADDUCT=[M+H]+
EXACTMASS=408.338582963188
FORMULA=N/A
SPLASH=splash10-0a4i-4942300000-c17f6c3c2386dd6a8e2c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.10143	5019.5
87.0442	3213.3
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105.06977	8833.4
107.08553	17937.4
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121.10101	14582.6
123.11659	10565.8
125.096	6450.8
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133.08601	1692.5
133.10091	12614.7
135.11636	15938.6
137.13242	26365.5
143.08563	3866.1
145.10106	14281.5
147.11674	16923.4
149.13242	9003.3
151.11136	3192.2
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153.56058	1397.8
155.14337	2961.4
157.10097	7981.1
159.1167	21092.3
161.13213	11058.6
163.09764	3027.5
163.1113	2774.2
163.14827	6149.7
164.10017	2382.3
169.10066	3309.7
171.11679	7333.9
173.0957	1614.2
173.13245	9565.3
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321.258	3620.4
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339.26822	12984.7
349.28769	1923.7
353.28482	3669.3
367.29959	2220.9
391.33694	38690.5
409.26526	17850.5
409.34732	115586.0
409.76828	8643.1
410.35269	1666.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029V
PEPMASS=409.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 30.0617; sirius atomic difference: 6C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029V
SCANS=841
ADDUCT=[M+H]+
EXACTMASS=408.3387
FORMULA=N/A
SPLASH=splash10-0a4i-4941300000-e78d6a13d31b7534639c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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217.15825	5515.4
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287.23773	2341.2
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297.22125	14460.7
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299.23743	9072.8
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367.29883	3126.5
391.33633	77725.4
392.34546	2429.2
409.26617	143926.8
409.34637	259686.8
409.76804	59946.6
410.27222	4176.3
410.34988	6424.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029W
PEPMASS=409.346477
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 30.0622; sirius atomic difference: 6C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029W
SCANS=842
ADDUCT=[M+H]+
EXACTMASS=408.339177068658
FORMULA=N/A
SPLASH=splash10-0a4j-3930100000-867c66e33eb8fbfba1c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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121.1012	30509.2
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269.19092	3300.8
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279.21271	1397.8
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285.22018	2178.2
293.22543	2178.3
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299.23727	6510.6
307.24155	2355.2
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311.27271	1900.3
313.2532	2274.7
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325.25375	1853.0
336.67233	1363.2
348.61459	1421.7
349.29044	2092.1
351.3049	1806.2
373.28616	1419.7
391.22388	3882.9
391.3374	16764.6
409.22787	2555.4
409.3504	73569.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000029X
PEPMASS=409.346497
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 30.0622; sirius atomic difference: 1C, 6H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029X
SCANS=843
ADDUCT=[M+H]+
EXACTMASS=408.33919658
FORMULA=N/A
SPLASH=splash10-0a4i-1952500000-46575789a843eeb78b9f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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838.1731	168.0
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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INCHI=N/A
INCHIAUX=N/A
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LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000029Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000029Z
SCANS=845
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EXACTMASS=408.340478320313
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 31.809) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002A0
SCANS=846
ADDUCT=[M+H]+
EXACTMASS=410.08599258
FORMULA=N/A
SPLASH=splash10-03di-0897700000-37d0cb0135a24fc01cc8
MS2_EXPLAINED_INTENSITY=N/A
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301.13449	228.0
301.28036	192.0
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307.23773	116.0
309.6398	60.0
310.18927	144.0
310.2558	204.0
310.45193	20.0
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314.50729	100.0
314.54254	80.0
314.60248	32.0
315.08926	92.0
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315.6824	64.0
318.30515	156.0
322.23999	372.0
323.24356	180.0
324.19858	156.0
324.24155	104.0
325.2518	252.0
325.74319	176.0
328.30646	168.0
333.30704	104.0
335.1861	204.0
337.25296	112.0
339.26389	220.0
339.69244	20.0
340.10663	140.0
342.28418	244.0
347.28598	160.0
347.83078	20.0
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350.3082	204.0
351.30981	104.0
353.27997	196.0
353.5827	20.0
353.66495	20.0
355.28561	148.0
357.26688	220.0
359.20844	164.0
360.86819	20.0
363.29675	40.0
364.32056	264.0
365.33441	192.0
365.66885	140.0
366.33063	304.0
367.32822	156.0
368.33478	264.0
369.30453	168.0
371.12909	196.0
371.18481	212.0
371.68845	64.0
373.27887	348.0
373.31531	180.0
374.25311	160.0
374.31201	256.0
375.28036	204.0
376.27109	108.0
377.22418	272.0
377.30875	160.0
378.27515	148.0
378.48395	80.0
378.75473	204.0
383.32996	248.0
387.59601	20.0
389.73593	92.0
390.18347	268.0
390.6391	88.0
391.20117	108.0
391.27417	108.0
391.30905	268.0
391.33423	552.0
392.25906	140.0
392.32535	212.0
392.65738	56.0
392.9726	108.0
393.26358	92.0
393.29547	232.0
393.34937	1496.0
393.3956	248.0
393.57974	76.0
393.61523	108.0
393.78485	88.0
393.94266	104.0
394.24655	32.0
394.29242	332.0
394.35147	556.0
395.33783	304.0
395.36902	212.0
396.25827	148.0
396.31271	196.0
396.66599	80.0
397.30615	344.0
397.46222	132.0
397.77539	64.0
402.01721	120.0
403.2099	136.0
406.76251	144.0
407.31601	140.0
408.16299	144.0
408.30762	192.0
408.33975	176.0
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409.14761	84.0
409.22379	144.0
409.28262	328.0
409.3429	944.0
409.59409	36.0
409.79529	56.0
410.02066	96.0
410.16962	204.0
410.20184	108.0
410.23404	140.0
410.33652	692.0
410.39319	280.0
410.42822	164.0
411.09061	2048.0
411.15262	124.0
411.20511	160.0
411.31299	600.0
411.35944	1420.0
411.60422	40.0
411.68488	116.0
411.74445	272.0
412.048	160.0
412.09299	1476.0
412.16098	48.0
412.31873	436.0
412.36725	468.0
412.41553	880.0
412.46027	144.0
412.60101	56.0
413.02008	48.0
413.08966	756.0
413.17868	92.0
413.27109	304.0
413.30356	124.0
413.33179	164.0
413.36475	208.0
413.4198	332.0
413.51819	96.0
414.08801	204.0
414.13693	104.0
414.27451	176.0
414.31735	228.0
414.34439	228.0
414.38376	156.0
414.53757	92.0
414.7926	176.0
414.99103	120.0
415.311	200.0
415.60275	52.0
415.99597	84.0
417.05899	144.0
419.23792	60.0
424.29642	136.0
425.26337	64.0
434.18951	88.0
434.85257	36.0
436.05145	20.0
441.26019	20.0
457.42053	20.0
475.72119	20.0
520.55463	20.0
540.19482	20.0
543.16992	20.0
554.87561	84.0
578.42224	132.0
595.81116	20.0
650.43536	152.0
654.60968	84.0
669.88562	20.0
675.30951	20.0
682.39008	140.0
690.38489	124.0
717.80353	64.0
754.80084	20.0
783.92542	20.0
806.95215	20.0
841.54327	20.0
867.90009	24.0
893.34961	20.0
934.13245	20.0
940.33423	20.0
1011.7215	20.0
1133.40955	20.0
1179.71216	20.0
1235.52173	20.0
1273.42334	20.0
1295.51746	20.0
1472.88611	20.0
1479.22546	20.0
1539.27808	20.0
1553.23975	20.0
1556.66553	20.0
1671.88928	20.0
1697.02759	20.0
1727.28235	20.0
1793.50745	24.0
1848.99988	20.0
1879.52283	20.0
1894.19446	20.0
1955.07727	20.0
1957.67126	20.0
1971.80554	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002A1
PEPMASS=411.325696
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 32.0414; buddy atomic difference: 5C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002A1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002A1
SCANS=847
ADDUCT=[M+H]+
EXACTMASS=410.318395949098
FORMULA=N/A
SPLASH=splash10-08fs-2940000000-fc5bda2a25101d85b766
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.07277	1143.2
51.8438	1034.1
53.01992	1112.7
55.01848	3103.8
55.05499	11596.7
57.03436	1750.8
57.07069	3644.9
67.05496	16261.1
69.03426	3525.4
69.07059	19183.2
71.04984	2306.5
71.08646	1420.1
73.06551	35150.3
79.05025	1966.8
79.055	17278.4
81.07051	56687.5
83.04954	2378.4
83.08614	17175.4
85.06554	5950.5
91.05478	14539.8
93.07043	39997.4
95.0498	2612.2
95.08607	63428.5
97.06539	14373.2
97.10165	4289.4
99.08085	15286.9
105.07037	49046.9
107.08595	66091.6
109.0652	5115.1
109.10159	45082.7
111.08084	18448.7
111.11733	4548.5
113.09657	2685.1
114.50773	1126.3
117.07026	9650.6
119.08578	48726.5
121.10146	51419.0
123.08057	3851.8
123.11707	28512.7
125.09649	4481.2
127.11209	9030.5
127.74258	1368.5
128.06299	1299.3
129.07008	6507.3
129.09109	19887.0
131.08566	28664.2
133.10127	43427.3
135.11688	31009.7
137.09631	3488.5
137.13255	3824.4
139.11194	32592.0
141.06932	1451.3
141.1273	1768.4
142.07756	1459.2
143.08566	33567.9
145.1012	76413.4
147.11684	39793.2
149.13266	18172.5
151.11211	3295.4
155.08563	8528.9
155.10709	3963.2
157.10152	41880.6
157.1226	26732.2
157.136	1988.9
159.11685	70672.8
161.09703	2706.1
161.13255	28120.5
161.14728	2310.8
163.11172	3279.7
163.14816	7833.3
165.12755	38008.8
165.14244	2480.6
169.10118	28413.1
169.74106	1334.7
171.11693	45432.1
171.13364	2246.6
173.13269	35480.1
175.11203	2207.4
175.14835	16581.8
177.12805	2364.9
177.16435	2709.7
179.14284	9169.3
181.10158	3144.6
183.1171	23245.5
183.13554	2544.5
184.12575	2118.9
185.1326	37798.3
187.112	1973.3
187.14828	26754.0
187.16565	2159.2
189.16345	7257.1
191.14424	3832.1
195.11771	8713.6
196.12483	1453.2
197.13277	30457.3
197.15355	1881.4
198.1413	2073.3
199.14815	45576.3
201.16394	27474.2
203.17982	4429.1
205.1584	1547.1
209.13266	11977.6
209.15121	1527.4
210.14185	1447.5
211.14824	33331.9
213.16391	54035.5
215.14352	2037.7
215.17958	23787.3
217.15996	1993.5
217.19576	1537.5
217.56465	1278.1
221.134	1862.8
223.14835	13322.8
223.16945	1670.9
225.16386	30461.8
227.1422	1941.2
227.17966	41028.0
229.15948	3584.4
229.19572	4280.6
231.17346	5845.8
232.30167	1677.1
237.16415	9089.6
239.17915	20778.7
241.19516	19089.1
243.17477	3328.3
243.20943	1801.4
245.18974	2595.9
249.16397	3825.2
249.18845	1746.1
251.17931	33761.2
251.20766	2302.7
252.18886	3234.8
253.19505	66074.9
254.20277	4010.5
255.17862	2574.4
255.21039	19535.4
257.19022	1801.5
263.17908	2833.3
265.19556	11587.7
267.21054	14911.2
269.1907	3440.2
269.22577	2991.3
270.19873	1632.6
271.20557	7616.9
277.19379	1767.4
279.21024	18007.2
280.22006	3369.8
281.2265	21936.2
283.20645	7365.5
283.24344	11587.9
285.22134	5331.4
291.21228	3649.7
293.2265	17645.7
295.24225	30883.3
295.27502	1166.7
297.22208	2296.8
299.23767	3981.6
303.23355	2092.4
305.22873	3510.3
307.24081	5640.7
309.25638	7585.8
311.23712	8353.9
315.23123	1396.9
317.24731	1831.3
319.24225	5906.6
321.25601	5690.4
325.25302	3649.1
333.25824	1675.9
335.27438	6637.3
337.25302	2710.7
339.2699	4312.0
351.26547	2136.1
357.28033	2526.6
363.30264	2182.0
375.3046	10484.3
381.31482	3429.1
393.315	58725.8
411.19128	4601.9
411.32678	116887.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002A2
PEPMASS=411.361259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 32.077; sirius atomic difference: 1C, 8H, 2N, -1O; buddy atomic difference: 6C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002A2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002A2
SCANS=848
ADDUCT=[M+H]+
EXACTMASS=410.35395906
FORMULA=N/A
SPLASH=splash10-000i-0941000000-6cfce85a06fa9d49ee1b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.06874	125.0
107.08286	87.0
116.06758	76.0
119.08187	59.0
121.03956	54.0
121.10069	180.0
123.82813	27.0
124.68301	41.0
131.06761	62.0
131.09734	86.0
133.10051	70.0
134.32939	26.0
135.11659	452.0
135.15532	52.0
137.09697	67.0
137.13536	111.0
141.07454	81.0
147.05008	83.0
147.09596	89.0
147.12244	118.0
149.13326	239.0
155.09193	59.0
158.1169	52.0
161.13081	119.0
163.1532	127.0
165.12677	58.0
169.07838	80.0
171.0759	99.0
173.07309	50.0
173.09514	181.0
173.13777	62.0
173.2352	36.0
175.07533	75.0
175.11223	70.0
175.14674	214.0
177.16412	203.0
177.48924	27.0
178.1709	50.0
187.14574	80.0
189.16576	435.0
191.10217	211.0
191.18019	98.0
195.06479	96.0
196.09647	87.0
197.13332	66.0
203.18069	197.0
204.18225	198.0
209.12566	40.0
211.15027	61.0
213.12569	61.0
213.16232	58.0
215.1815	268.0
216.17531	66.0
217.19618	133.0
221.09131	78.0
224.14967	60.0
224.20348	61.0
229.20213	78.0
231.22276	119.0
237.4319	54.0
243.61983	93.0
245.22902	95.0
256.01086	28.0
256.20609	50.0
281.18964	80.0
283.23734	59.0
285.21667	78.0
285.25241	98.0
287.23209	59.0
299.23572	46.0
307.24438	49.0
311.24915	92.0
325.25269	76.0
330.29037	38.0
338.29001	45.0
369.16104	49.0
381.31912	106.0
391.29672	52.0
393.31219	48.0
393.36172	64.0
394.35974	52.0
395.29565	54.0
395.33109	26.0
411.30728	61.0
412.27231	47.0
413.10699	33.0
413.31827	59.0
414.32663	147.0
414.35995	54.0
427.66547	34.0
468.0899	34.0
832.3949	43.0
850.21399	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002A3
PEPMASS=413.305376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 34.0211; sirius atomic difference: 4C, 2H, -1O; buddy atomic difference: 4C, 2H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002A3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002A3
SCANS=849
ADDUCT=[M+H]+
EXACTMASS=412.298076355709
FORMULA=N/A
SPLASH=splash10-0h90-1591300000-932707e5d8b7fdd35c20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.29031	4437.3
55.01871	7862.6
60.01098	4543.7
63.2513	4828.1
67.05505	10109.2
69.32393	4537.6
71.04992	10740.1
81.07046	16176.7
82.58644	5085.0
85.06537	20472.9
95.04975	30924.3
95.08598	14095.6
97.06493	9473.6
105.07039	9445.3
107.08609	33283.2
109.06517	8894.6
109.10171	45279.0
111.08067	7475.6
113.06016	86094.2
119.08562	12410.6
120.15353	4697.8
121.10161	55126.4
123.1169	7990.9
123.53358	5866.5
125.09617	5579.5
131.08534	12931.5
133.10143	21876.4
135.11679	14313.0
137.09567	7154.5
143.08519	17736.3
145.10159	32729.0
147.11713	53752.9
149.09641	6272.0
149.13251	17580.8
151.11113	12018.3
157.10132	66770.3
159.11717	58054.4
161.0954	6250.9
161.13287	29967.4
163.11197	9762.0
171.11697	30763.1
173.1322	13706.3
175.11165	22286.6
175.14818	7307.2
177.12755	9959.9
178.4964	5468.7
185.13258	10428.9
187.14949	6574.9
197.13278	18389.2
199.14809	9044.7
211.14871	16265.9
213.16379	11740.8
215.17928	29655.5
224.08614	4700.5
224.38478	5127.4
225.16296	8452.2
251.17877	11197.6
251.82278	5181.1
253.19513	485581.5
271.20578	637489.1
274.84409	5376.4
283.24237	22454.2
291.20822	6543.6
307.2413	16572.5
325.2536	39874.4
327.22968	5553.0
355.26343	8345.4
377.28369	17233.4
395.25732	3977.5
395.29465	129154.1
413.30496	490510.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002A4
PEPMASS=413.304735
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 34.0204; sirius atomic difference: 4C, 2H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002A4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002A4
SCANS=850
ADDUCT=[M+H]+
EXACTMASS=412.297435325469
FORMULA=N/A
SPLASH=splash10-0002-2952000000-9a10cbae1fd26a6d9096
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.18148	13810.5
55.0547	108061.4
57.03411	17822.1
57.07028	52202.7
67.05456	166375.5
69.03374	24734.2
69.07008	176221.1
71.08607	19263.8
71.10385	18580.1
77.9267	14980.5
79.05434	107757.5
81.07	494475.4
83.04891	30004.5
83.08562	142764.2
85.06477	273402.1
91.05408	91220.3
93.06982	338922.9
95.04882	24677.8
95.08546	709362.8
97.06479	80237.2
97.10117	289227.3
99.08024	136691.2
105.06988	299641.1
107.04885	40576.8
107.08545	698531.7
109.06482	89397.4
109.1011	550150.2
111.08016	53302.9
111.11683	68455.1
113.0959	54408.1
116.741	18495.2
117.06963	73411.4
119.08549	365164.4
121.06451	78867.2
121.10109	427624.6
123.08017	205352.2
123.11677	162081.3
125.09604	155300.8
127.07528	45005.7
127.11174	57100.2
127.90223	18337.1
129.06949	39970.0
129.09091	50136.3
131.08539	245192.3
133.10104	515351.0
135.08032	61672.0
135.11668	403722.4
137.09587	58000.4
137.13249	64608.3
139.11171	75286.0
141.06912	30782.3
141.09081	191844.0
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143.10638	49774.3
145.10107	590746.8
147.08014	52014.5
147.1167	557133.1
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149.13231	261134.2
151.11165	65450.8
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155.08522	93122.6
157.10129	433442.8
159.11676	584476.5
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165.12711	64562.3
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173.13231	348092.1
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175.14789	105811.6
177.12698	77525.8
177.16353	21504.9
181.10127	24665.3
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185.13231	275998.2
187.13284	25770.6
187.14812	282365.3
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191.14291	178954.7
195.11644	43539.0
195.13705	31581.3
197.1324	200160.5
199.14798	317623.0
201.12654	27318.5
201.16341	264755.4
203.14276	216140.1
203.1796	59668.9
205.15854	49766.2
209.13187	104584.4
209.15352	183504.1
211.14795	308769.5
213.12848	22387.9
213.16353	353524.4
215.14278	51170.8
215.1788	96246.8
217.15878	219717.1
219.17357	45892.6
221.15193	20943.7
223.14803	68697.4
223.16905	36960.9
225.1638	155115.1
227.1438	40398.1
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231.17419	415455.5
235.16916	79858.6
237.1631	66129.3
239.17915	383436.6
241.15868	63361.5
241.1958	43200.6
243.17441	76484.2
245.19084	44710.8
249.16322	43154.6
251.17879	168934.2
253.19492	611928.9
255.17322	86740.1
255.21056	205890.1
257.18985	292592.1
265.19476	59931.7
267.17401	65943.6
267.21091	53915.6
269.18997	353365.4
271.17578	43346.6
271.20532	882720.1
273.22147	45768.2
279.2113	131970.3
281.19049	39043.6
283.20535	120830.2
283.24158	79857.4
285.18655	31561.3
285.21967	45948.7
287.20096	32464.3
295.20572	63712.6
297.22122	342937.2
301.21585	71382.4
303.23123	47539.6
307.24197	40486.1
309.25613	26766.5
313.21579	36452.3
319.24173	48445.7
325.2179	19994.9
325.25211	54396.2
337.25159	44724.1
337.97708	25245.0
339.23065	21689.2
343.26431	113186.3
349.28949	60840.8
359.27417	70794.8
367.26086	26632.8
367.29999	163948.4
377.2836	456709.2
385.30981	48908.0
395.29422	1393656.2
413.30496	578496.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002A5
PEPMASS=413.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 34.0207; sirius atomic difference: 4C, 2H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002A5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002A5
SCANS=851
ADDUCT=[M+H]+
EXACTMASS=412.2977
FORMULA=N/A
SPLASH=splash10-06r2-3931100000-a3287d1845f7d718e855
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.64133	1221.5
55.05481	8807.2
57.03392	1808.0
57.07032	6470.5
59.04966	1431.0
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68.99732	1186.9
69.03374	2351.5
69.07025	18027.8
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71.0858	5765.4
73.03338	1379.0
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79.05443	6143.8
79.46358	1313.3
81.07003	31935.5
83.04938	2087.8
83.08557	12382.1
85.06498	4294.5
85.10126	1752.8
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91.05416	7151.3
93.06992	23215.1
95.04971	1571.3
95.08556	42952.5
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97.10119	20587.5
99.04386	2058.0
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105.06979	18956.3
106.07387	1408.9
107.08562	27733.8
109.06461	5221.2
109.1012	34080.4
111.08022	7778.1
111.11691	2725.2
113.09547	2227.6
115.07557	2027.1
117.0701	3442.0
119.08558	21278.8
121.06487	5735.6
121.10117	24859.1
123.08033	5829.6
123.11671	17479.6
125.09602	11320.1
129.06958	2506.2
131.08534	11842.1
132.36705	1650.9
133.10117	21586.3
135.08044	4518.3
135.1171	18174.9
137.09566	2655.3
137.13235	4270.6
139.112	10525.4
143.0856	8078.9
143.10667	2072.9
145.10123	25359.6
147.0806	4464.2
147.11664	22836.0
149.09612	4062.2
149.13237	13056.7
151.07536	1692.1
151.11172	4266.4
151.14781	2159.4
153.09056	2083.4
153.12729	2366.9
155.08549	4899.2
157.08754	2411.4
157.10107	27369.8
159.08028	4104.4
159.11681	34105.4
161.0968	6651.3
161.13229	19532.4
162.13617	1558.2
163.11133	3863.2
163.14777	7037.8
165.12779	3344.6
167.14268	1894.2
168.05396	1434.6
169.10147	8511.8
169.11871	1236.3
171.11652	14194.2
173.09636	4599.1
173.13263	15596.2
175.11177	6563.8
175.14789	11304.4
177.12682	4722.1
177.16371	3256.1
177.45969	1394.7
179.10368	1469.3
179.14207	2162.0
181.10121	2252.3
183.11674	9770.7
185.13289	10072.8
187.11157	3296.8
187.14842	12264.6
189.12698	2627.2
189.16371	7277.3
191.10733	2672.7
191.14275	3011.9
191.17926	2403.6
195.11653	3313.9
197.13257	13408.1
199.14757	12177.0
201.12674	2410.5
201.16356	12622.0
203.14336	2284.2
203.17976	4039.1
209.13243	5910.1
209.15184	1629.8
211.14821	10080.5
213.12662	2419.3
213.16357	10918.7
215.14307	3991.6
215.17926	8767.8
219.13817	1720.4
223.14854	5603.6
223.16936	2833.9
225.16327	8723.7
227.14456	3492.6
227.17912	7414.1
229.15865	5352.5
229.19472	5475.5
231.17389	4175.1
237.16354	5977.0
237.18469	2039.3
239.17892	9210.8
241.15901	2339.7
241.19496	5228.9
241.66621	1574.2
243.17395	3054.5
245.15402	1724.2
245.19119	1742.0
249.18504	3782.3
251.17952	3999.5
252.18748	3976.2
253.19492	12579.9
255.21114	10272.0
257.19012	2760.8
257.22577	3548.8
259.16934	4123.1
259.20596	2692.9
265.15747	2381.9
265.1958	2771.9
267.17624	3299.4
267.21075	4916.9
269.18991	7184.7
269.22464	1746.8
271.20587	6318.2
271.24237	2189.5
273.14868	2638.7
273.18381	1674.5
273.22119	2776.7
275.23758	3530.6
279.20847	1942.9
281.22601	5347.8
283.20572	4332.3
283.24283	3951.6
285.18604	2957.4
285.2207	2177.2
287.20071	9679.5
289.21628	3980.5
295.24323	2439.4
297.21991	2617.4
299.23746	2385.2
301.17816	1777.2
301.21753	2732.1
305.2149	1949.8
307.24081	2515.6
309.25647	2850.1
313.21735	2010.0
313.25146	2713.6
315.2305	2874.5
315.26947	1461.3
323.27335	1788.0
325.25165	3843.7
329.24835	2097.2
335.27148	2204.7
349.28964	3403.9
353.24533	2407.5
353.28394	3483.6
367.29828	6875.2
377.28192	9348.8
377.32224	5105.2
385.31155	7566.6
395.29395	61486.7
395.33286	11560.6
413.30402	74674.7
413.34579	21162.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002A6
PEPMASS=413.305101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 34.0208; sirius atomic difference: 4C, 2H, -1O; buddy atomic difference: 4C, 2H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002A6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002A6
SCANS=852
ADDUCT=[M+H]+
EXACTMASS=412.297801434784
FORMULA=N/A
SPLASH=splash10-0ika-2975200000-1ca27fff0811d3492638
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.21074	5067.6
55.01847	15163.6
56.17648	4721.4
57.03436	8612.5
57.07061	9782.3
59.04981	9731.7
60.53334	6047.4
67.05484	50716.6
69.07059	36431.9
71.04984	41718.3
79.05479	11985.0
81.06567	7430.4
81.07043	133799.9
83.04977	12007.5
83.08631	6807.5
85.06531	88887.7
89.06017	34437.7
91.05498	7781.7
93.07034	31448.5
93.07542	5804.2
95.04958	140167.4
95.08583	89585.9
97.06515	61879.7
97.10166	9849.0
99.08054	9742.7
102.38314	5600.5
105.07008	79816.5
107.08578	78775.3
109.06499	70332.6
109.10135	66418.8
111.08085	14942.0
113.05992	250395.7
113.06792	10432.6
115.07529	41910.6
119.08566	64768.7
119.85738	6221.2
121.06475	65946.5
121.10138	87957.1
123.08076	29619.9
123.11686	21995.7
125.09614	73876.9
131.07004	14818.4
131.08565	77913.2
131.53638	6361.9
133.10127	53554.7
133.36263	6205.8
135.11682	159655.2
137.09624	51283.2
139.112	8141.2
139.57079	5645.9
141.09067	6524.7
143.08566	60457.8
143.10645	36144.5
145.10121	86037.0
147.11687	131030.2
149.09619	16328.4
149.13202	36561.0
151.11147	24960.3
155.08549	7634.2
155.10619	9780.0
157.0887	10393.7
157.10109	145356.0
159.11671	102988.2
161.09595	31295.0
161.13239	116031.9
163.11162	29095.5
163.1483	17951.5
165.12715	16048.9
169.10086	10882.5
171.11656	76165.1
173.13239	52833.4
175.1111	13671.0
175.14836	41625.4
175.79027	5684.9
177.12726	16339.3
179.10655	189701.2
181.12183	20286.6
183.11679	30626.2
185.13232	30132.1
187.11191	6539.5
187.14806	33026.3
189.12766	15066.9
189.16383	13979.9
191.14261	11840.6
193.12178	18133.6
195.11716	7294.5
197.13213	41233.0
199.14761	31269.3
201.16344	24439.7
203.1429	12715.3
203.17932	6948.3
207.13766	8563.4
211.14812	48292.7
213.16335	65683.5
215.14455	14566.6
215.17929	310666.2
217.15968	7855.1
223.14745	12886.3
225.16324	20407.1
227.1786	31960.2
229.15863	16744.3
229.19508	24845.1
231.17371	19807.2
233.15434	10072.2
233.18974	84780.6
235.14522	7654.6
241.19447	12833.1
243.17429	8617.7
245.18895	6436.4
251.17935	47348.3
253.19478	883729.0
255.21016	21190.0
263.17935	7574.2
269.18985	34484.3
271.20547	534456.1
271.2366	9271.8
279.21225	11305.9
281.22574	43232.1
283.24182	108725.2
289.21664	6416.0
291.20978	18496.0
293.22598	20232.3
295.20715	8591.6
299.23605	34953.7
305.22623	9891.2
307.24094	47564.8
309.22247	27699.8
311.23697	25596.4
317.24759	22170.3
323.23581	21321.6
325.25238	168317.0
327.2316	92430.2
337.25198	11052.5
353.13739	24535.9
355.2626	14023.8
359.2731	18988.3
365.28406	14603.3
377.08069	6705.9
377.28409	107053.5
383.29416	113641.9
395.24075	15709.0
395.29422	918998.2
395.40128	7837.9
413.1727	6213.2
413.30493	913590.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002A7
PEPMASS=413.337957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 34.0537; sirius atomic difference: -2C, 3H, 1B, 1F, 3N, -1O; buddy atomic difference: 6H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002A7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002A7
SCANS=853
ADDUCT=[M+H]+
EXACTMASS=412.33065731
FORMULA=N/A
SPLASH=splash10-0adi-1941000000-392592198700e3369ac0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.72666	176.0
50.84145	208.0
71.64326	288.0
77.02509	236.0
77.343	216.0
81.05499	260.0
83.07217	240.0
83.13745	304.0
89.78799	160.0
90.8821	196.0
91.03712	232.0
92.04386	232.0
93.05836	448.0
95.0704	492.0
96.07163	220.0
97.05157	392.0
97.08681	252.0
103.03737	120.0
103.42319	172.0
105.05892	360.0
105.44473	184.0
107.03896	724.0
107.07296	656.0
108.07422	240.0
109.05365	200.0
109.09048	1112.0
109.12035	104.0
110.09564	300.0
111.03308	360.0
111.0666	296.0
111.10013	216.0
114.7273	252.0
117.06016	300.0
119.07577	284.0
119.78175	280.0
120.08003	208.0
121.06239	208.0
121.09032	724.0
123.03838	224.0
123.07217	224.0
123.11234	232.0
124.69636	104.0
125.04971	404.0
125.08294	288.0
131.08192	572.0
133.09067	388.0
134.09572	204.0
135.03682	436.0
135.05513	268.0
135.07362	192.0
135.10759	552.0
135.19148	132.0
136.57034	236.0
137.0517	208.0
137.08427	132.0
139.72244	104.0
143.07454	188.0
145.09146	632.0
147.06918	264.0
147.11311	276.0
148.75366	180.0
149.08574	356.0
149.12224	204.0
149.31187	104.0
150.38509	160.0
150.57774	152.0
151.14178	344.0
153.04703	328.0
154.19997	172.0
155.07326	256.0
155.57312	228.0
157.09683	420.0
157.21149	156.0
158.09985	224.0
159.06897	216.0
159.10902	472.0
161.08286	148.0
161.12398	608.0
163.10349	208.0
163.14153	208.0
164.10785	200.0
164.17152	132.0
165.02084	216.0
169.08705	204.0
169.6445	108.0
171.07422	220.0
171.11275	828.0
173.08731	372.0
173.12534	600.0
174.12978	280.0
175.06512	216.0
175.10349	1316.0
175.14005	192.0
176.11417	260.0
177.11487	208.0
177.16513	200.0
179.09938	180.0
181.11635	260.0
183.10963	208.0
185.08948	200.0
185.12852	92.0
186.12878	200.0
187.10532	228.0
187.13992	484.0
189.12212	404.0
189.14946	292.0
190.16516	228.0
191.09839	240.0
191.13297	260.0
194.88187	120.0
195.1095	212.0
197.12634	252.0
199.10201	348.0
199.13988	296.0
199.41205	96.0
199.47943	124.0
200.13896	268.0
201.11905	140.0
201.15787	188.0
203.17491	204.0
205.11449	188.0
205.14011	120.0
209.13994	136.0
211.14207	348.0
213.15434	464.0
215.14047	192.0
215.17706	132.0
217.14702	180.0
219.20245	148.0
222.13483	244.0
223.14632	184.0
225.16425	200.0
226.16467	328.0
227.01451	220.0
227.14287	284.0
227.18228	256.0
229.18823	136.0
230.12817	192.0
230.15833	152.0
235.05171	204.0
236.14104	160.0
237.16551	136.0
238.5206	116.0
239.15041	208.0
239.18192	420.0
240.17522	128.0
241.14975	116.0
242.16026	224.0
243.1683	620.0
244.19386	168.0
245.18584	256.0
248.40248	152.0
250.17271	156.0
253.19615	456.0
254.19138	200.0
255.13356	248.0
256.20477	160.0
257.15704	140.0
258.22607	148.0
262.1846	172.0
265.19165	224.0
266.16373	220.0
267.16681	204.0
269.18076	212.0
269.22757	160.0
270.15799	188.0
270.18414	232.0
270.22662	196.0
271.20129	192.0
279.20816	124.0
280.20557	192.0
281.21475	136.0
282.9743	192.0
283.17749	204.0
283.23651	320.0
285.1756	236.0
292.2247	116.0
293.22806	440.0
294.21948	228.0
296.34421	136.0
297.22043	236.0
298.21906	144.0
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1883.13574	224.0
1991.17676	212.0
END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002A8
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413.25613	11025.4
413.30411	8208.5
413.34076	122995.4
413.38373	94885.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002A9
PEPMASS=413.341369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002A9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002A9
SCANS=855
ADDUCT=[M+H]+
EXACTMASS=412.33406917
FORMULA=N/A
SPLASH=splash10-0ac1-1941000000-f5f9ebb6fe71f45be9b0
MS2_EXPLAINED_INTENSITY=N/A
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CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
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IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 34.0922; sirius atomic difference: 6C, 10H, -3O; buddy atomic difference: 6C, 10H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AC
SCANS=858
ADDUCT=[M+H]+
EXACTMASS=412.36915979
FORMULA=N/A
SPLASH=splash10-03di-0986600000-a4fd9a81f165f5d823e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08597	144.0
85.42548	188.0
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902.69952	20.0
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1016.43005	20.0
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1315.91797	20.0
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1500.25488	20.0
1504.53174	20.0
1531.55029	20.0
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1607.36975	20.0
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1635.33252	20.0
1647.74548	20.0
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1877.4115	20.0
1888.81702	20.0
1896.87866	20.0
1919.59814	20.0
1953.48291	20.0
1957.8877	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AD
PEPMASS=413.377414
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 34.0931; sirius atomic difference: 1C, 10H, 2N, -1O; buddy atomic difference: 6C, 10H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AD
SCANS=859
ADDUCT=[M+H]+
EXACTMASS=412.37011364
FORMULA=N/A
SPLASH=splash10-03dj-1978800000-f85683e6ccc830e417b0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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93.0708	748.0
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99.07751	152.0
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105.3863	20.0
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265.19101	208.0
266.8089	20.0
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268.13217	184.0
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1953.74316	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AE
PEPMASS=413.378035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 34.0937; sirius atomic difference: 6C, 10H, -3O; buddy atomic difference: 6C, 10H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AE
SCANS=860
ADDUCT=[M+H]+
EXACTMASS=412.37073501
FORMULA=N/A
SPLASH=splash10-03dj-0987700000-f8f16d673f8870c89a6a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1993.04675	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AF
PEPMASS=413.378196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 34.0939; sirius atomic difference: 1C, 10H, 2N, -1O; buddy atomic difference: 6C, 10H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AF
SCANS=861
ADDUCT=[M+H]+
EXACTMASS=412.37089638
FORMULA=N/A
SPLASH=splash10-03di-0767900000-0aac12b7723d972f9567
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AG
PEPMASS=415.214071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.42
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 35.9298; sirius atomic difference: -2C, -10H, 5N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AG
SCANS=862
ADDUCT=[M+H]+
EXACTMASS=414.206770638021
FORMULA=N/A
SPLASH=splash10-014i-4649300000-518e48675e0d72240dff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AH
PEPMASS=415.279189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 35.9949; sirius atomic difference: 3C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AH
SCANS=863
ADDUCT=[M+H]+
EXACTMASS=414.2718887
FORMULA=N/A
SPLASH=splash10-066r-1895200000-e4b704184e48111fb951
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AI
PEPMASS=415.27966
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 35.9954; sirius atomic difference: 3C; buddy atomic difference: -2C, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AI
SCANS=864
ADDUCT=[M+H]+
EXACTMASS=414.27236014
FORMULA=N/A
SPLASH=splash10-0a4i-1985200000-1ceaf553887f560aae60
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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CHARGE=1
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COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 35.9959; sirius atomic difference: 3C) [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002AJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AJ
SCANS=865
ADDUCT=[M+H]+
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ANALYZER=qTOF
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AK
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FILENAME=C23_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AK
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END IONS

BEGIN IONS
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PEPMASS=415.283142
CHARGE=1
MSLEVEL=2
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AL
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AM
PEPMASS=415.319833
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 36.0355; sirius atomic difference: 4C, 4H, -1O; buddy atomic difference: 4C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002AM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AM
SCANS=868
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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771.42572	14.0
END IONS

BEGIN IONS
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SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AO
SCANS=870
ADDUCT=[M+H]+
EXACTMASS=415.3090146972661
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MS2_EXPLAINED_INTENSITY=N/A
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CHROMATOGRAPHY=LC
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301.21777	10786.1
301.25177	7100.4
303.23322	5812.6
307.24307	18710.6
313.21857	3700.8
313.25269	7185.1
315.23102	14297.8
317.2514	3572.4
321.25848	39942.5
322.26035	5393.0
325.25342	17915.0
329.28552	4874.9
339.26837	100009.1
340.27127	24923.0
343.26636	5582.4
357.23135	5301.5
357.24405	7106.6
357.27878	531005.2
358.28235	171972.8
363.30484	59284.8
375.29095	15210.5
379.26062	4990.5
379.30212	5883.2
381.31561	329158.4
394.05402	3690.6
395.22787	4906.1
397.27228	10610.0
397.31232	62115.7
398.31052	7188.0
398.34985	5843.5
399.21573	6235.4
399.32651	210935.3
413.23676	19228.6
414.23944	13498.9
415.20853	13187.0
415.27914	240983.8
416.20151	4288.7
416.28735	62223.0
416.35318	386166.8
417.22385	196963.1
417.33795	239194.0
431.24832	7907.9
432.24896	13943.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AP
PEPMASS=416.31897
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 37.0347; sirius atomic difference: 3C, 3H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AP
SCANS=871
ADDUCT=[M+H]+
EXACTMASS=415.311669726563
FORMULA=N/A
SPLASH=splash10-014i-3943100000-d5526b9d4fe8ec1ddd3e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.6427	675.1
55.00014	713.9
55.01867	1224.9
55.05503	15602.9
56.02235	756.2
57.0344	1312.5
57.07066	7838.9
59.04979	1105.5
65.03924	1322.8
67.0549	25742.4
69.03411	3821.8
69.07052	26488.1
70.96352	1800.9
71.04983	4341.8
71.0862	5703.4
76.03992	80359.1
77.03915	1431.5
77.04326	1009.2
79.05481	13401.6
81.03416	712.1
81.07044	88235.2
82.07379	4018.8
83.0498	5938.0
83.08607	23574.7
84.08118	1317.5
85.06537	25994.8
87.04462	1539.6
89.06015	14998.6
89.11309	681.3
90.57983	836.3
91.05463	9204.0
93.07034	35273.9
94.07352	2886.6
95.04977	3177.7
95.08596	83333.5
96.0893	5099.3
97.06505	6991.4
97.10161	14578.5
98.10454	795.5
99.04459	3221.4
99.08095	11912.9
101.06019	5137.6
105.07031	23974.7
106.07288	811.3
107.03497	716.9
107.04931	1937.2
107.08592	55312.1
108.08947	3301.4
109.06517	6574.4
109.10149	93844.7
110.10514	5430.7
111.04442	1581.6
111.08073	8737.9
111.117	6992.0
112.07605	1463.4
113.04219	743.6
113.05921	747.4
113.09604	7388.4
113.60877	763.7
114.05473	729.3
115.0759	1064.3
117.07021	7425.7
119.08576	132197.2
120.08066	1383.4
120.08905	13607.6
121.06508	4641.6
121.10136	61978.3
122.1048	4236.0
123.08045	8358.5
123.11699	25825.0
124.12045	1474.7
125.05948	1373.0
125.09626	18143.8
126.09159	2783.2
126.09969	960.9
127.07563	1697.5
127.11193	12747.1
129.05481	6760.3
129.06992	4152.2
129.0923	768.4
131.08551	17917.9
133.06465	1634.3
133.08649	7275.9
133.10132	42511.7
134.10463	3767.2
135.08064	9639.7
135.11697	61839.1
136.12045	5532.1
137.05989	12112.9
137.09613	5917.2
137.13274	7751.5
139.07527	1377.2
139.11165	6245.0
141.07043	1054.3
141.09085	3836.7
143.0712	763.5
143.07509	871.6
143.08569	8504.7
144.06615	1199.2
145.10115	40230.2
146.10483	3930.0
147.08054	1998.0
147.10521	1897.9
147.11687	51771.7
148.1203	4360.1
149.05965	1054.1
149.09628	13364.7
149.13246	53599.9
150.1003	1118.4
150.13594	4129.9
151.07533	4627.1
151.11177	14893.7
151.14838	4443.9
152.11684	826.5
152.50159	738.9
153.09128	1703.4
153.12775	1129.8
155.08572	3381.2
155.10643	1366.5
157.08618	14544.6
157.10124	17206.1
158.08107	20440.3
158.10255	1100.2
159.08224	3774.5
159.10349	1765.9
159.11688	46627.0
160.1205	4348.6
161.09616	5688.6
161.11919	1822.3
161.13255	46219.3
162.13554	5886.1
163.07523	4427.6
163.11177	13054.7
163.13428	1280.7
163.14824	34154.4
164.11554	1882.1
164.1516	4976.2
165.09084	3353.7
165.12718	8525.1
165.16335	1232.5
167.08536	1617.4
167.10687	1226.3
167.14214	930.0
169.10103	6568.3
169.12189	3723.9
171.11676	13493.8
172.09668	6718.0
172.12045	1544.4
173.09744	1899.6
173.13245	26430.7
174.13576	1387.2
175.11191	7834.3
175.14806	26282.6
176.1517	4292.4
177.09117	7837.4
177.12749	20316.2
177.16388	14494.7
178.13043	1322.8
178.16724	923.3
179.14328	5312.4
181.10168	3244.5
181.12151	1658.9
183.11652	8625.9
184.09677	1309.5
185.09644	1858.5
185.13239	20220.7
186.11285	1340.3
186.13606	1480.8
187.11174	1782.6
187.14822	30385.9
188.1521	3855.9
189.09088	1231.2
189.12735	4889.0
189.16402	25604.8
190.13246	1041.8
190.16722	3336.1
191.10612	7883.2
191.14294	10909.4
191.17934	3228.1
192.14667	1479.5
193.10248	937.1
193.12238	1672.3
193.15927	1528.6
195.11731	3440.0
195.13805	1560.4
197.09642	1287.2
197.13226	9533.2
198.1115	950.9
199.11166	4549.7
199.12941	1196.9
199.14824	29898.4
199.16574	1591.4
200.12869	1226.1
200.1523	1647.7
201.12759	4836.5
201.16388	27687.7
202.16704	4813.1
203.10648	1699.9
203.14301	9958.3
203.17981	20326.8
204.18332	1728.9
205.12221	1828.6
205.15877	9035.6
205.1949	1514.9
207.11786	1052.1
207.13734	1781.4
209.13432	5870.1
209.15219	1368.8
210.13858	1011.3
211.11411	2447.7
211.14865	9520.2
212.12833	3592.9
212.15329	1515.3
213.12866	4057.0
213.16389	44207.4
214.16626	6402.9
215.10847	985.5
215.14685	6386.9
215.17943	52242.9
216.18248	6863.8
217.12245	1737.3
217.15948	11248.3
217.19505	14007.1
218.19894	956.8
219.13792	2859.4
219.17506	5926.3
221.13358	1386.7
221.15393	1780.1
223.14804	4017.3
225.12755	1179.3
225.16373	5645.2
226.14366	4618.0
227.10847	1692.4
227.14302	3894.5
227.17946	23993.1
228.18298	3856.2
229.12097	971.4
229.15919	10939.4
229.19537	13723.7
230.16119	1542.7
230.19742	1275.2
231.13802	1572.9
231.17424	19285.9
231.21153	4867.8
232.17754	3194.5
233.15332	4826.5
233.18962	4672.3
235.16962	1939.6
237.16452	3194.1
238.14371	1970.0
239.14418	1573.9
239.17999	10815.5
240.16081	5624.2
240.18102	1167.3
241.15932	5508.9
241.19557	22334.9
242.19775	3314.1
243.13748	1177.3
243.17401	5159.1
243.21063	11998.7
244.21379	1634.5
245.15303	1518.8
245.18997	8306.3
245.22661	1327.5
247.16972	3173.6
249.16333	1989.6
249.18575	1289.3
251.18097	8931.7
252.15952	8441.5
252.18227	1183.5
253.16098	5189.3
253.19533	20621.1
254.17488	3863.9
254.19952	3751.4
255.17461	3965.4
255.21066	23761.3
256.21509	1496.6
257.15436	996.1
257.16501	912.5
257.19006	9562.2
257.22592	6321.7
259.16772	1146.1
259.17947	843.1
259.20572	9845.3
260.21011	964.9
261.18506	4046.0
262.15408	984.0
263.17957	1074.5
265.19553	5287.0
266.17477	4736.7
266.2002	1072.1
267.17523	5952.5
267.21097	8717.7
268.19083	1464.7
269.19037	15407.0
269.22653	4113.0
270.19171	1047.2
271.17145	3217.8
271.20572	17714.4
271.23413	1293.6
272.20935	1069.7
273.18503	4254.1
273.22141	11126.3
275.20029	3363.3
279.21027	1430.2
280.18903	3035.1
281.19107	3540.1
281.22678	7616.0
283.1712	1350.1
283.20554	5848.3
283.24179	6961.2
284.2124	1092.8
284.24484	1315.6
285.18445	5855.1
285.22073	4631.9
287.20111	6628.3
287.23526	1812.0
288.2067	1388.9
289.21692	1690.6
293.22351	1840.6
294.20621	5444.5
295.20773	4181.2
295.24173	5004.0
297.19006	1193.9
297.22134	6776.7
297.25784	4188.8
299.20416	2145.1
299.23688	9076.1
299.27341	3744.0
301.21594	4293.8
301.25076	1392.5
303.23145	1414.2
305.22546	1257.7
306.20621	4262.8
307.242	3928.3
308.22275	1346.1
309.22244	3555.2
309.2583	3279.3
311.20276	988.9
311.23627	4911.2
311.26941	981.4
313.21777	1686.1
313.25122	1912.2
315.23105	6538.6
317.24765	1164.2
320.22177	5205.1
321.26022	2794.1
322.26132	3664.2
323.23685	13283.0
323.27246	59934.0
324.24057	4546.2
324.27679	14318.0
325.2522	7428.9
327.22989	1332.6
327.26852	3228.8
329.24799	4921.2
335.23947	1343.6
335.27536	1255.9
337.25262	2725.5
337.28912	1473.0
339.26938	5671.5
340.27158	4928.9
341.24698	10024.8
341.28366	57691.7
342.25055	1543.3
342.28723	15088.6
343.26328	3430.0
352.27185	1094.7
353.24664	3132.6
355.26404	3300.7
357.27921	6319.5
359.25778	17931.3
360.25992	6664.3
361.28525	6547.4
362.29398	1393.1
363.26718	2885.0
363.30511	10545.5
369.31732	1110.2
371.25677	1119.8
371.29446	1389.7
379.26169	4639.5
379.30118	28488.1
380.2612	1385.1
380.3071	8753.9
381.27869	4732.1
381.31677	44846.6
397.31192	57112.9
398.314	17412.3
399.24612	1807.9
399.3288	31960.5
415.2742	82537.3
415.32199	48388.2
416.31772	118263.9
417.21252	13655.8
417.26205	8193.3
417.32999	49452.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AQ
PEPMASS=417.299871
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0156; sirius atomic difference: 3C, 2H; buddy atomic difference: 3C, 2H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AQ
SCANS=872
ADDUCT=[M+H]+
EXACTMASS=416.292570906073
FORMULA=N/A
SPLASH=splash10-014i-3941100000-02ec15aff37f72ac43e2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.0507	13660.9
55.05506	64748.4
57.03429	111736.7
57.07064	60428.4
59.04984	29790.4
61.02926	23120.2
66.25497	13772.9
67.05498	137633.4
68.36209	17258.5
69.03419	81051.7
69.07055	199190.7
71.04982	880116.4
71.08624	33085.2
73.02899	133952.5
75.04456	67404.3
79.05474	52865.2
80.05461	18107.7
81.03448	16928.5
81.07044	637331.9
83.04974	170314.7
83.08602	130492.7
85.02894	1293856.6
85.03263	24316.7
85.03419	45664.3
85.06557	42475.7
87.04463	121061.9
91.05492	38847.9
93.07034	342477.5
95.04977	94068.2
95.08597	745311.0
97.02829	23754.6
97.0652	76448.8
97.10163	86537.4
99.04454	156727.6
101.06004	45878.7
105.06389	26104.4
105.07022	265349.5
107.08585	465110.7
109.065	84697.6
109.10152	1019180.9
111.04437	113246.7
111.08059	49723.4
111.11703	103698.0
113.05997	55237.8
115.0383	26822.2
117.05496	100893.0
119.08578	620527.9
121.06553	39090.4
121.10139	625692.1
123.0805	97226.6
123.11703	437991.5
125.05968	106025.7
125.09618	121371.2
129.05476	652906.8
129.06943	30800.4
131.07024	56183.0
131.08563	127297.2
133.0495	34982.2
133.1013	329206.7
135.08018	58711.5
135.11693	465220.9
137.05991	42182.1
137.09601	42313.1
137.1326	199973.9
139.07516	73538.7
139.11227	21514.0
142.54094	19165.4
143.07024	77194.0
143.08542	73972.1
145.10106	370165.9
147.06509	150285.4
147.07991	32456.8
147.11678	537657.3
149.09666	108783.2
149.13246	634519.3
151.07513	39317.9
151.11188	39769.2
151.14755	23290.2
153.09102	35994.4
155.08549	44346.6
157.08713	44099.4
157.10118	204984.4
159.08075	34380.8
159.11676	482769.8
161.09645	108718.9
161.13239	547207.7
163.11174	81340.0
163.14815	312978.9
165.09068	39491.4
165.12704	37020.9
167.07047	98370.0
167.10666	30292.5
169.08723	23091.8
169.10069	97964.7
171.11639	182674.7
173.05995	20192.8
173.0807	84147.3
173.09462	35589.4
173.11894	14564.7
173.1324	430963.4
175.11166	79962.5
175.13416	35750.4
175.14815	461945.5
177.09134	18894.5
177.12703	44709.1
177.16374	259706.0
179.10681	73917.7
181.04942	43977.2
181.10048	29971.0
183.10216	28939.4
183.1167	109790.8
185.13258	245427.6
187.09624	44587.8
187.11177	35400.4
187.14813	335888.7
189.12737	59866.0
189.16382	308968.2
191.10626	43203.5
191.14278	44815.0
191.17967	69816.6
193.1209	34169.4
195.10129	26469.5
195.1172	42909.9
197.11621	27179.8
197.13287	108879.9
199.09634	34395.2
199.11327	31347.0
199.1481	295879.6
201.11171	42038.2
201.12852	20383.0
201.1637	462194.3
203.14299	27376.2
203.17957	247220.2
205.12227	50349.6
205.15836	28547.4
207.13728	34478.9
209.13252	81152.8
211.11234	28639.9
211.14864	133729.9
213.12762	51742.4
213.16368	286721.3
215.14352	67761.9
215.17917	406423.0
217.12254	44015.3
217.15858	49452.0
217.19472	131988.7
219.13744	33163.3
219.17416	28619.5
223.14845	54416.6
225.16408	152658.7
227.14377	35299.8
227.17915	182360.6
229.15887	70708.6
229.19495	136332.4
231.17346	28960.3
231.21089	35825.7
231.73071	20670.3
233.15503	29172.4
237.16382	53566.3
239.17911	114371.4
241.15895	50086.7
241.19551	151325.1
243.17461	45068.4
243.21019	164671.3
245.15366	37131.9
245.19087	20232.8
245.22746	22645.7
248.69092	20428.2
249.14706	29116.5
251.17879	60856.6
253.19516	94340.1
255.17822	34283.0
255.21053	269113.7
257.18814	28563.4
257.19275	28919.3
257.22623	667567.9
259.16907	33625.5
263.18094	31577.2
265.19446	36651.9
267.17648	35096.0
267.21054	99064.0
269.19464	32365.2
269.22626	1003119.5
269.24863	19351.7
271.24188	422059.5
277.18164	30114.3
279.21057	89494.1
281.1944	27999.4
281.2254	285005.6
283.20807	34755.2
283.24161	367444.5
285.18573	29984.6
285.25638	59097.1
287.23563	29593.0
293.22614	50785.5
295.242	291414.9
297.22528	23210.5
297.25854	58481.5
299.20148	29927.7
299.23639	66356.8
301.25082	30416.0
305.22906	41368.1
307.19592	18663.0
307.20813	26794.5
307.2417	145805.4
309.20502	42899.4
309.25806	45976.1
311.20215	22225.0
311.23779	97076.0
313.2196	35076.3
313.25198	162145.1
315.26517	22419.1
319.242	64627.5
321.207	25493.5
323.23846	100654.5
325.2525	190011.4
335.22101	52678.0
337.25177	183488.4
341.24612	40714.9
343.22662	35690.3
345.25714	36843.8
353.28418	32218.9
355.26245	132369.0
361.23679	83388.4
363.26852	171041.6
381.27853	408481.6
399.28918	814816.9
417.15314	53625.8
417.2998	2572488.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AR
PEPMASS=417.300318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.016; sirius atomic difference: 3C, 2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AR
SCANS=873
ADDUCT=[M+H]+
EXACTMASS=416.2930183
FORMULA=N/A
SPLASH=splash10-066s-1930000000-d0acc4d1ad26a283f4ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07008	231.0
83.05087	188.0
85.02919	554.0
91.05376	158.0
93.06937	279.0
95.08583	358.0
97.02763	186.0
99.04456	143.0
105.0703	373.0
107.08472	595.0
109.03017	99.0
109.10055	632.0
111.04369	385.0
112.04848	89.0
113.05943	76.0
119.08514	991.0
120.08694	88.0
121.06305	89.0
121.10085	531.0
123.11727	290.0
125.05689	118.0
127.03973	96.0
127.07616	77.0
129.05586	339.0
131.0853	271.0
133.10167	512.0
135.11549	441.0
136.1218	105.0
137.09662	103.0
137.13507	168.0
143.08293	140.0
145.04799	95.0
145.10063	575.0
147.08192	144.0
147.11714	703.0
148.12427	103.0
149.13272	775.0
151.07811	95.0
153.05391	92.0
157.10236	205.0
158.10172	80.0
159.11618	810.0
160.11986	76.0
161.09802	82.0
161.13211	550.0
163.14932	342.0
171.06122	76.0
171.11768	344.0
172.12228	139.0
173.09535	127.0
173.13275	458.0
174.08678	78.0
174.13309	99.0
175.14819	292.0
177.05554	141.0
177.16309	119.0
179.10396	91.0
183.05994	85.0
183.11803	162.0
184.1232	93.0
185.1347	240.0
187.11034	104.0
187.14664	385.0
189.12723	143.0
189.16241	334.0
190.16454	100.0
191.1768	93.0
197.13399	315.0
199.14987	350.0
200.15776	80.0
201.12903	93.0
201.16302	274.0
202.16435	107.0
203.01924	99.0
203.17831	124.0
209.13142	138.0
211.1478	184.0
213.12531	128.0
213.16383	492.0
214.16911	118.0
215.14621	103.0
215.1768	412.0
217.12985	78.0
225.16197	162.0
227.1834	188.0
229.19601	168.0
231.20782	147.0
237.16698	103.0
239.08766	107.0
239.17674	131.0
241.19588	78.0
253.1946	95.0
255.20926	239.0
257.23328	167.0
265.20145	88.0
267.20776	90.0
269.19067	109.0
269.22562	723.0
270.19589	76.0
270.2309	209.0
271.24399	379.0
272.24265	142.0
279.21353	95.0
281.22296	239.0
283.23752	169.0
289.18506	98.0
291.19427	100.0
293.22461	84.0
295.24454	201.0
307.24316	91.0
311.23453	80.0
313.25256	108.0
325.25439	104.0
338.2569	82.0
361.23596	84.0
381.27774	201.0
399.28983	219.0
400.29443	82.0
417.29993	581.0
418.29944	176.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AS
PEPMASS=417.326355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.9332
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0421; sirius atomic difference: 1C, 2H, 4N, -2O; buddy atomic difference: 6C, 2H, 2N); spectral match to CCMSLIB00005465216, "(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AS
SCANS=874
ADDUCT=[M+H]+
EXACTMASS=416.31905498
FORMULA=N/A
SPLASH=splash10-03e9-0971000000-de1aba08591f91357fca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.04935	140.0
85.0577	93.0
91.05349	85.0
93.06716	197.0
95.08472	291.0
96.08476	81.0
97.09772	95.0
105.06949	492.0
107.08563	624.0
109.09927	617.0
110.10243	191.0
119.08265	303.0
120.08525	115.0
121.09964	460.0
122.10098	103.0
123.11549	194.0
125.09538	172.0
127.10788	127.0
129.06812	351.0
130.06546	83.0
131.0833	150.0
133.09698	391.0
134.10274	176.0
135.07449	94.0
135.11723	510.0
137.13432	104.0
138.12485	77.0
140.98434	150.0
143.0853	401.0
144.08177	79.0
145.10046	727.0
146.10303	134.0
147.11729	847.0
149.09587	137.0
149.13255	348.0
155.06421	79.0
155.08751	246.0
156.09039	102.0
157.09889	500.0
159.11583	629.0
160.11911	154.0
161.09631	267.0
161.13123	956.0
162.10403	93.0
162.1403	85.0
163.10753	99.0
163.14912	259.0
165.13007	128.0
169.0994	846.0
170.10243	137.0
171.11609	423.0
173.03673	81.0
173.13162	506.0
174.05023	81.0
175.1156	138.0
175.14619	385.0
176.11031	82.0
181.11412	92.0
183.11545	734.0
184.12393	80.0
185.13521	285.0
186.13606	83.0
187.1465	304.0
189.16357	106.0
191.03746	77.0
191.14584	98.0
195.11444	161.0
196.0826	85.0
196.12271	185.0
197.13062	342.0
198.13576	109.0
199.14595	678.0
201.16388	372.0
202.16386	141.0
203.14641	136.0
203.17282	130.0
209.13246	580.0
210.13406	124.0
211.14703	1519.0
212.14978	162.0
213.16269	811.0
214.16508	121.0
215.18011	712.0
217.15234	82.0
217.19586	204.0
225.16307	283.0
227.17661	252.0
229.16002	77.0
229.19017	191.0
230.2007	89.0
231.17458	108.0
233.18513	134.0
235.20467	176.0
237.16499	149.0
238.16876	85.0
239.17508	261.0
241.19482	265.0
242.18701	92.0
243.16806	155.0
243.20737	204.0
251.17941	571.0
252.18135	426.0
253.19408	310.0
254.20113	110.0
254.24757	116.0
255.20801	691.0
256.20996	184.0
257.17499	91.0
259.2077	128.0
261.1792	132.0
265.19266	324.0
266.19553	81.0
267.21292	135.0
268.1279	83.0
268.2103	192.0
269.19214	135.0
269.22705	125.0
270.18921	112.0
271.20642	152.0
272.21103	106.0
273.22171	240.0
274.224	106.0
275.19513	120.0
279.21207	207.0
281.22043	420.0
282.24005	85.0
283.24454	131.0
285.22806	218.0
286.22305	78.0
293.22104	82.0
294.22412	88.0
295.14243	335.0
298.27386	186.0
299.24133	244.0
307.23679	82.0
323.27612	93.0
324.19931	78.0
325.255	150.0
355.21555	84.0
357.27405	462.0
358.28094	132.0
363.30362	351.0
364.31546	79.0
381.31329	1093.0
382.30939	228.0
383.32401	91.0
392.0975	93.0
397.32425	88.0
399.3291	212.0
400.32452	81.0
401.34058	82.0
415.27866	240.0
416.28262	121.0
416.34286	111.0
417.36017	95.0
418.33597	82.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AT
PEPMASS=417.333364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0491; sirius atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AT
SCANS=875
ADDUCT=[M+H]+
EXACTMASS=416.3260635
FORMULA=N/A
SPLASH=splash10-066r-0963300000-0e0fdf722688f9bc00dd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05391	78.0
69.07024	103.0
79.05383	340.0
81.0688	512.0
83.08537	260.0
85.06397	221.0
91.05399	187.0
93.06929	690.0
95.05032	107.0
95.08593	1299.0
96.08781	107.0
97.06458	100.0
97.09889	136.0
105.03463	98.0
105.0694	959.0
107.05189	82.0
107.08404	1456.0
108.0875	104.0
109.10069	2391.0
110.10561	103.0
111.08093	121.0
111.11658	193.0
113.09467	95.0
115.07626	85.0
117.06986	203.0
119.08474	1197.0
120.08565	115.0
121.06614	188.0
121.10061	1361.0
123.08136	148.0
123.11724	591.0
124.11935	129.0
125.09512	484.0
127.11275	157.0
129.07014	633.0
130.07585	105.0
131.08492	802.0
132.08929	116.0
133.10051	1413.0
134.10339	176.0
135.04337	83.0
135.07954	194.0
135.11612	1501.0
136.11906	194.0
137.05952	170.0
137.09602	114.0
137.13222	304.0
139.11111	198.0
141.06909	104.0
141.09018	100.0
143.08513	763.0
144.08649	103.0
145.10001	1812.0
146.10385	237.0
147.04242	99.0
147.07956	99.0
147.1161	2364.0
148.11922	365.0
149.06142	100.0
149.09639	252.0
149.13219	1304.0
150.13553	132.0
151.07327	145.0
151.11267	339.0
153.12523	123.0
155.08511	767.0
156.08589	94.0
157.1001	611.0
158.10564	103.0
159.08516	79.0
159.11652	1695.0
160.12076	288.0
161.09789	204.0
161.13164	1981.0
162.13611	276.0
163.11159	283.0
163.14713	784.0
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165.08972	123.0
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167.08635	132.0
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170.1055	271.0
171.11752	925.0
172.11774	126.0
173.09633	87.0
173.13213	995.0
174.13536	137.0
175.11272	360.0
175.14761	1054.0
176.14827	122.0
177.12315	182.0
177.16109	216.0
178.13129	99.0
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184.12033	183.0
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186.13834	168.0
187.14752	1024.0
188.14801	125.0
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190.13385	87.0
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193.11859	109.0
195.11514	344.0
196.12111	150.0
197.13019	728.0
198.13693	177.0
199.14774	876.0
200.14911	242.0
201.11769	76.0
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207.17355	110.0
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286.23087	105.0
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355.26151	79.0
357.18945	77.0
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358.28217	906.0
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363.27231	265.0
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375.19232	83.0
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381.20367	102.0
381.31198	3602.0
382.31781	950.0
383.29108	92.0
383.32693	287.0
384.32108	79.0
389.2178	147.0
397.27185	330.0
397.30673	185.0
397.3287	174.0
399.21286	88.0
399.28311	83.0
399.32452	1096.0
400.32327	507.0
401.13495	92.0
413.24133	104.0
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414.33142	430.0
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415.16132	163.0
415.29944	8654.0
416.22296	164.0
416.30203	1646.0
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417.30341	426.0
418.22839	279.0
418.29132	194.0
418.33469	415.0
419.23862	996.0
419.27139	699.0
419.31955	177.0
420.24603	182.0
420.29825	114.0
421.21722	93.0
421.25684	314.0
421.29642	100.0
431.24323	168.0
445.22409	152.0
449.25452	102.0
463.23657	110.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AU
PEPMASS=417.333344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.9333
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.049; sirius atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AU
SCANS=876
ADDUCT=[M+H]+
EXACTMASS=416.32604351
FORMULA=N/A
SPLASH=splash10-06r2-0971000000-18566c5ecf2a696f6ae7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.06204	101.0
81.06258	79.0
93.07294	141.0
95.08792	354.0
105.07098	288.0
107.08566	230.0
109.09962	498.0
110.0728	157.0
117.06663	161.0
119.08612	401.0
121.1032	331.0
123.11669	182.0
129.07056	104.0
131.08549	434.0
133.10136	362.0
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END IONS

BEGIN IONS
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PEPMASS=417.333623
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0493) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AV
SCANS=877
ADDUCT=[M+H]+
EXACTMASS=416.32632304
FORMULA=N/A
SPLASH=splash10-0bu1-0895100000-6d51c648adbc82731b92
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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1286.91724	216.0
1306.26611	224.0
1385.19397	188.0
1400.50952	220.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AW
PEPMASS=417.333618
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0493; sirius atomic difference: 4C, 6H, -1O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AW
SCANS=878
ADDUCT=[M+H]+
EXACTMASS=416.326318
FORMULA=N/A
SPLASH=splash10-006t-0982000000-5f69362a3f85515e23ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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442.21851	92.0
465.2406	77.0
1666.08374	81.0
1740.3606	81.0
1859.34131	71.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AX
PEPMASS=417.336617
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0523; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AX
SCANS=879
ADDUCT=[M+H]+
EXACTMASS=416.329317473191
FORMULA=N/A
SPLASH=splash10-053s-3953200000-ce23af326de8a32f01d7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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71.04979	10175.5
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108.08881	9330.7
109.06501	5111.5
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117.07	7965.1
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120.08898	8997.8
121.06482	5910.5
121.09372	1431.9
121.10125	62549.6
122.10478	8068.7
123.08076	7799.6
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124.12048	1778.5
125.0962	24134.5
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126.09128	2983.5
126.09959	1640.2
127.11189	53872.1
128.11562	2086.3
129.0701	8223.8
131.0856	32469.0
132.08867	2004.3
133.08601	1752.8
133.10123	51900.5
134.10461	6875.1
135.08022	8812.9
135.11685	61456.1
136.12025	7103.5
137.05934	1594.8
137.09608	2994.0
137.1324	14109.9
139.1118	8334.0
143.08554	20952.8
143.10616	1430.9
144.0891	2134.3
145.10118	73005.3
146.10503	7964.7
147.08063	1888.7
147.11671	69192.5
148.12016	10117.2
149.09607	12735.1
149.1324	49589.0
150.13585	3137.8
151.11165	6149.2
151.14819	5289.3
153.1273	1411.2
155.08563	8371.4
157.1012	26039.2
157.12187	2456.4
158.10435	1846.8
159.11673	73242.4
160.12007	11350.8
161.09616	7972.6
161.13245	64762.9
162.13586	7840.8
163.11174	8952.3
163.14803	32089.2
164.15152	2029.9
165.09106	1683.4
165.12724	21673.2
165.16391	2298.3
167.10663	2039.3
169.1011	19724.2
169.12231	2278.8
170.10461	1867.0
171.11694	25689.4
172.12032	2594.5
173.09608	1428.5
173.13237	45885.1
174.13586	5402.9
175.11215	10065.2
175.14801	37258.1
176.15149	2471.7
177.12726	7914.7
177.16328	12563.9
178.16676	2207.6
179.10707	1570.2
179.14305	4818.0
181.12195	2059.3
181.15948	5548.9
183.11702	13174.9
184.12022	1379.3
185.13242	29794.4
186.13683	2701.7
187.11229	2574.9
187.14836	42071.6
188.1515	3148.1
189.12776	10029.7
189.16362	22912.3
190.13083	2046.8
190.16716	2719.9
191.10637	1465.8
191.14326	7288.8
191.17924	5090.6
193.15927	6317.3
195.11697	5103.7
195.17554	1241.0
197.13258	20088.8
198.13667	1500.6
199.1481	48239.4
199.16592	2499.9
200.15103	9411.8
201.16374	42900.9
202.16721	6335.5
203.1433	12129.9
203.17943	25682.7
204.18286	5180.3
205.12154	1481.7
205.15898	7846.1
205.19519	2089.1
207.13799	1733.8
207.17461	5135.6
209.13249	12327.9
211.14812	35557.5
212.15211	5503.5
213.12921	1589.9
213.16373	49660.6
214.1674	11098.9
215.14391	4998.1
215.17932	56595.8
216.18274	16138.9
217.15895	13400.0
217.19458	9297.5
219.1745	7260.2
219.20996	1578.2
221.15419	2757.1
221.18977	5157.1
222.08589	1637.8
223.14807	2801.1
225.16365	16268.7
226.16702	3168.6
227.17921	36550.8
228.18294	5687.2
229.15855	8978.0
229.19496	11980.3
230.19745	1718.7
231.17351	10484.1
231.20976	1621.4
232.17897	1990.9
233.18962	16115.5
234.19464	1595.9
235.16901	1804.5
235.20593	2590.9
237.16353	11389.4
239.17967	18648.7
240.1825	2471.2
241.15887	2697.8
241.19516	36698.9
242.19865	6628.7
243.17453	6553.4
243.21053	6058.5
245.18996	8801.6
247.16942	1687.0
247.20576	4639.6
249.18401	1616.0
251.17931	29669.7
252.18365	6898.8
253.17474	1274.1
253.19499	50624.8
254.19916	10737.0
255.17313	4058.8
255.21066	63348.2
256.21451	13908.5
257.19147	9932.3
257.22598	6447.2
258.23093	1348.4
259.17001	1754.6
259.20514	10290.5
261.18616	1872.7
261.22116	2944.7
265.19528	9262.6
267.21048	14892.5
268.21265	1881.4
269.18967	20683.5
269.22626	9883.1
270.19278	5417.6
271.20547	52307.7
271.23657	1703.6
272.20853	14255.5
273.18793	2226.3
273.22104	39854.1
274.22433	10304.9
275.20096	2413.7
279.21109	10044.3
280.2135	4964.3
281.2265	24361.0
282.22952	4115.2
283.20615	5105.5
283.24203	13899.5
284.21017	1533.7
284.24545	4972.3
285.18976	2065.8
285.2211	14003.2
286.18771	1622.9
286.22461	3100.2
287.20044	16208.3
287.23703	13399.1
288.20627	2512.7
288.24109	2473.7
289.21591	8469.0
290.21838	1621.8
292.11734	20977.5
293.12119	1628.8
293.2262	5592.7
294.23007	2029.4
295.24246	15381.1
297.22049	6026.6
297.25674	1783.2
299.23688	21918.1
300.24072	2883.4
301.21832	2212.4
301.25247	8796.7
303.23291	2916.2
307.24146	11328.1
308.24536	1622.2
309.2587	6417.2
311.23648	5235.2
311.27167	1873.5
313.2532	5681.8
315.22998	2286.1
318.25159	1657.3
321.25662	2699.0
323.2742	1924.3
325.25241	12588.1
327.26852	1446.1
335.27438	1499.0
336.27219	1744.0
339.26721	8242.3
353.32098	9235.2
355.26462	2795.8
357.27832	8614.6
363.26721	2552.5
363.30453	66176.9
364.30914	19303.8
371.33289	1979.4
372.33673	1647.9
380.30444	6801.0
381.31525	308406.5
382.31876	75822.7
398.30853	17742.1
399.27368	2462.1
399.32593	169951.0
400.28125	1889.2
400.32956	47262.6
416.20529	25319.4
416.27463	38208.8
416.35117	97869.4
417.22192	44804.6
417.27701	3104.0
417.33707	107281.2
418.22437	10556.5
418.34161	26845.5
419.24228	2312.0
427.20901	1436.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AY
PEPMASS=417.338452
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0542; sirius atomic difference: 4C, 6H, -1O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AY
SCANS=880
ADDUCT=[M+H]+
EXACTMASS=416.331151930899
FORMULA=N/A
SPLASH=splash10-05nb-3953100000-d162afd6d5435510f711
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03956	902.9
55.05511	6941.9
55.64158	676.3
57.03412	806.8
57.07067	4038.2
62.21784	676.6
64.87418	660.4
67.05494	13381.9
69.03414	1093.6
69.07051	17795.6
69.69772	1481.8
69.70179	5393.8
70.06577	6205.8
71.0498	4086.7
71.08625	1367.1
76.03983	1042.0
79.05475	8451.4
81.07047	38357.5
82.07368	3678.1
83.04961	1647.4
83.08607	12838.2
84.0812	1019.4
85.06535	21519.6
89.06027	1556.1
91.05463	6049.1
93.07033	17257.8
95.08601	43582.1
96.08936	4205.9
97.06516	5028.6
97.10163	7868.2
99.04398	860.1
99.08096	11227.7
100.08373	753.1
101.06014	1395.7
105.07018	14655.8
106.07347	1488.2
107.08591	28530.1
108.08947	1453.8
109.06502	3722.1
109.10156	51542.2
110.10504	6144.1
111.08057	4385.7
111.11716	6049.9
113.06057	824.9
113.09633	6904.2
114.09956	659.9
115.07587	2760.2
115.08688	2668.9
116.07128	1263.8
117.06998	1130.4
118.0865	932.6
119.08582	21771.2
120.08932	1364.0
121.06525	1522.2
121.10136	24500.7
122.10495	3075.9
123.08038	1473.5
123.1171	17236.7
124.12051	1030.7
125.05954	963.0
125.09618	12997.3
126.09963	1213.9
127.11195	19495.0
128.02026	670.6
128.11499	1014.1
129.05479	1042.8
129.07005	2761.1
131.08585	12207.6
132.08896	826.5
133.06471	1267.7
133.0863	934.3
133.10143	25286.9
134.10519	1407.6
135.117	27066.8
135.12697	1274.1
136.12029	3510.1
137.13257	6252.8
139.07622	761.7
139.11163	1423.3
141.06969	1522.4
141.09096	1481.6
143.0856	6504.3
143.1068	4387.0
145.10139	26168.5
146.10474	3148.9
147.11687	31969.6
148.12054	3906.3
149.09613	5867.6
149.13246	18251.1
150.13579	1050.4
151.112	1521.4
151.14787	1358.6
155.08572	4316.9
157.08894	1067.8
157.10103	8712.4
158.08955	654.3
158.10544	1482.9
159.10374	1288.6
159.11699	28772.2
159.12967	1388.5
160.12024	4218.2
161.09669	1066.6
161.13277	24731.6
162.13622	3426.0
163.11189	3824.5
163.1481	10644.8
165.09151	1008.1
165.1273	4632.6
165.16428	1304.4
167.14334	782.5
169.10104	9725.5
169.12317	933.0
170.10495	837.5
171.11708	10627.7
172.12135	1236.5
173.09558	670.8
173.13252	18666.3
174.13661	2668.8
175.11087	2340.0
175.14821	13011.4
176.15205	1593.8
177.12788	3449.3
177.16428	4948.6
179.14267	2932.4
183.11693	6252.2
185.13237	11837.3
186.13675	865.2
187.1485	13230.0
188.15247	3396.9
189.12776	2723.7
189.16403	11407.9
190.16718	1626.0
191.14296	1453.6
191.17931	1342.0
193.12227	803.1
193.15878	1221.2
195.11809	2416.2
195.13797	977.7
197.13239	7998.0
199.14862	14954.6
200.15221	1303.7
201.12849	1182.3
201.16399	16551.9
202.16743	2621.4
203.14279	2668.8
203.18008	8424.4
204.18324	3271.5
205.15912	1750.6
205.19525	951.0
207.13866	1370.1
209.13206	5066.2
210.13731	1544.4
211.14815	15804.4
212.15117	1468.0
213.16379	14384.4
214.16692	2806.5
215.14366	1456.2
215.17923	20350.0
216.18221	5060.3
217.15871	3018.8
217.19585	3433.5
218.1628	792.7
219.17474	4047.6
219.21089	822.0
221.15329	967.5
221.19052	1164.4
223.14842	970.8
225.1642	5428.1
226.16794	1004.6
227.14449	1234.4
227.17963	10805.3
229.15997	2553.7
229.19499	4145.8
231.17503	4027.0
233.19009	7104.7
234.19147	978.8
235.14671	709.0
235.16949	998.6
235.20525	812.2
237.16388	4397.4
238.16557	740.6
239.18018	6584.2
240.18211	1355.0
241.19498	12548.8
242.19846	1389.7
243.17456	1511.1
243.21092	4791.4
244.21634	966.1
245.1897	2627.8
245.2256	1354.1
249.18524	891.3
251.1797	14347.5
252.18416	2928.5
253.19508	13442.7
254.19987	4325.2
255.17337	1159.3
255.18237	1203.6
255.21056	21241.1
256.21457	6343.5
257.19086	3629.4
257.22696	1044.4
258.23102	977.4
259.20694	1502.4
260.20984	1115.5
261.18585	1119.3
261.21844	839.5
265.19553	3199.6
267.21036	5188.9
269.19034	4040.1
269.22668	3589.9
270.23032	923.2
271.20551	14166.7
271.23444	1096.9
272.20935	1722.9
273.18866	1271.9
273.22086	14516.7
274.22498	3354.5
275.20065	4634.5
279.21124	3218.8
281.22699	8271.0
283.24219	11242.1
284.24503	1659.2
285.22174	4467.8
285.25818	1067.9
287.20087	9124.1
287.23596	2579.5
288.20355	1325.1
288.26938	1255.0
289.21729	5611.7
293.22672	1018.9
295.2424	4395.2
297.22104	2700.6
297.25571	1636.4
299.23755	6391.0
301.25211	1695.0
303.23233	1434.9
307.24301	4544.8
309.25891	3280.1
310.26114	1206.8
311.23694	1702.2
313.25278	1229.0
315.23227	1451.2
317.24783	1067.4
321.25873	1463.1
323.27371	2638.5
324.27615	1060.9
325.25253	4310.3
326.25714	1198.4
327.27087	1463.1
329.28317	1054.6
339.26843	2918.7
341.2829	1076.3
343.25894	809.4
353.28235	1155.8
353.3204	1295.6
357.27951	5818.1
358.284	1207.2
363.26654	2054.3
363.30493	20861.9
364.30783	6529.6
371.33038	1081.2
381.31598	83171.6
382.2724	919.3
382.31943	22423.9
398.27399	2185.2
398.31036	2858.0
398.34988	2950.6
399.28888	2453.5
399.32697	51382.4
400.28873	850.6
400.33121	14149.4
416.21011	1239.3
416.35867	29224.8
417.22244	31435.0
417.34048	40039.0
418.22284	7795.0
418.34384	12712.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002AZ
PEPMASS=417.334222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0499; sirius atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005464996, "(3R,5R,7R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002AZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002AZ
SCANS=881
ADDUCT=[M+H]+
EXACTMASS=416.32692231
FORMULA=N/A
SPLASH=splash10-06r2-0962100000-80077c4da770251d7ab3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.0843	2831.0
96.07256	137.0
96.2896	72.0
97.06384	480.0
97.10266	222.0
98.06991	78.0
99.03796	122.0
101.03693	90.0
101.06147	306.0
102.05891	102.0
103.05161	165.0
105.04393	362.0
105.06954	3748.0
106.05481	88.0
106.07591	409.0
107.08497	7425.0
108.08913	857.0
108.748	81.0
109.0658	258.0
109.10007	5072.0
110.10156	493.0
111.05123	130.0
111.07926	515.0
111.10912	122.0
113.09655	215.0
115.07258	501.0
115.97703	82.0
116.05392	100.0
116.08434	67.0
116.10734	90.0
117.02177	74.0
117.06937	997.0
118.0722	81.0
118.64097	67.0
119.08411	5347.0
120.08868	786.0
121.06317	242.0
121.09993	3652.0
122.10314	511.0
122.84814	65.0
123.08124	525.0
123.1143	1740.0
123.46189	71.0
124.11399	218.0
125.09365	679.0
125.13435	65.0
126.09819	190.0
127.10915	196.0
128.06148	283.0
128.10774	82.0
129.03844	75.0
129.06969	602.0
129.08949	142.0
129.11249	93.0
130.07291	297.0
131.04688	182.0
131.08401	3278.0
131.21039	93.0
132.08618	387.0
133.10098	7168.0
134.10355	639.0
134.61414	65.0
134.82329	68.0
135.08549	376.0
135.11661	5005.0
136.12112	753.0
137.09637	353.0
137.13237	403.0
137.78711	102.0
138.13078	124.0
139.07689	73.0
139.10956	164.0
139.14856	85.0
141.06725	419.0
141.08612	288.0
142.03014	65.0
142.07373	528.0
143.08485	3478.0
144.02582	65.0
144.08856	904.0
144.11394	109.0
145.00423	70.0
145.10066	13268.0
146.10416	1309.0
146.84944	67.0
147.11626	9690.0
147.16345	89.0
148.12065	1412.0
149.13181	3140.0
150.09271	151.0
150.13377	401.0
151.07643	144.0
151.11499	1011.0
151.14676	134.0
153.07018	98.0
153.1297	181.0
154.07393	133.0
154.12512	106.0
155.06053	243.0
155.08696	1232.0
156.09099	514.0
157.10118	5225.0
157.71979	67.0
158.05948	68.0
158.10542	832.0
158.8924	74.0
158.97356	81.0
159.11632	14529.0
160.06618	146.0
160.12032	2285.0
161.13182	7585.0
162.13431	1374.0
163.07344	116.0
163.11211	947.0
163.14764	1735.0
163.67159	66.0
164.11629	236.0
164.15317	389.0
165.12709	701.0
165.16278	130.0
166.12587	141.0
167.08185	106.0
167.13446	75.0
167.15193	69.0
167.72859	65.0
168.09113	208.0
169.09998	2680.0
170.10547	448.0
171.01457	80.0
171.11787	6609.0
171.18883	81.0
172.08319	72.0
172.12065	1293.0
173.13237	7824.0
174.1075	172.0
174.13812	1642.0
175.07973	138.0
175.11441	987.0
175.149	3666.0
175.18822	71.0
176.15051	749.0
177.10123	221.0
177.1281	728.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002B0
PEPMASS=417.334079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0498; sirius atomic difference: -1C, 6H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002B0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002B0
SCANS=882
ADDUCT=[M+H]+
EXACTMASS=416.32677875
FORMULA=N/A
SPLASH=splash10-015a-0895200000-3751af517be5eb0ecf0b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002B1
PEPMASS=417.334032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0497; sirius atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002B1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002B1
SCANS=883
ADDUCT=[M+H]+
EXACTMASS=416.32673179
FORMULA=N/A
SPLASH=splash10-0a4i-0985200000-616ca16714b7240b1421
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002B2
PEPMASS=417.334016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0497; sirius atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002B2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002B2
SCANS=884
ADDUCT=[M+H]+
EXACTMASS=416.32671614
FORMULA=N/A
SPLASH=splash10-014i-0974200000-1bb5b2628ed9698af3fc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=417.334299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.05; sirius atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002B3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002B3
SCANS=885
ADDUCT=[M+H]+
EXACTMASS=416.326999
FORMULA=N/A
SPLASH=splash10-014i-1985200000-1d54715dea42e17fbc20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002B4
PEPMASS=417.334303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.05; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002B4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002B4
SCANS=886
ADDUCT=[M+H]+
EXACTMASS=416.32700282
FORMULA=N/A
SPLASH=splash10-053r-1894100000-102a659e00a9b72c76bb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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421.20233	168.0
421.24033	184.0
423.18973	144.0
424.21799	132.0
434.36996	128.0
435.18332	244.0
438.15271	132.0
438.32355	132.0
439.20316	156.0
440.24231	204.0
450.16501	132.0
451.76678	124.0
455.21664	172.0
462.22845	152.0
462.30975	152.0
464.2251	152.0
468.19028	140.0
479.22757	132.0
483.18292	140.0
484.29474	184.0
485.24561	140.0
491.15564	160.0
502.17279	196.0
505.30402	144.0
509.29346	140.0
511.24457	144.0
520.20239	124.0
529.29291	144.0
529.33868	128.0
537.19293	156.0
542.13989	164.0
542.25574	164.0
543.29437	184.0
545.18866	164.0
546.17426	200.0
549.35095	120.0
551.3913	168.0
562.2536	120.0
563.24976	192.0
565.24945	168.0
581.26923	164.0
631.29651	124.0
638.37183	156.0
667.50458	176.0
676.30023	120.0
713.40814	188.0
719.85999	124.0
731.8114	284.0
1023.50372	156.0
1135.51697	176.0
1220.20593	212.0
1230.08813	244.0
1242.04163	264.0
1246.0498	136.0
1274.90601	264.0
1310.60486	248.0
1361.64197	124.0
1365.84595	228.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002B5
PEPMASS=417.337276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.053; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002B5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002B5
SCANS=887
ADDUCT=[M+H]+
EXACTMASS=416.329975778127
FORMULA=N/A
SPLASH=splash10-00ls-2942100000-5066f1945fa74af427d5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05285	771.9
55.05499	10652.1
56.05853	776.3
57.03426	1014.5
57.07067	8133.4
58.29446	663.2
67.05492	16739.5
68.0581	963.7
69.03417	1058.6
69.0671	1253.6
69.07055	26266.8
69.88285	4617.2
70.07394	1653.7
71.04964	4989.9
71.08589	3883.4
72.08143	1034.1
73.02892	1388.2
73.0653	1042.4
75.35187	731.9
76.41465	707.6
79.0547	6447.4
81.07043	61797.4
82.07342	3948.4
83.04932	1448.0
83.08134	1276.4
83.08603	19839.1
84.08122	1262.3
84.08932	1134.2
85.0653	17552.0
85.10172	1080.6
86.09665	1349.1
89.06021	14901.0
90.06335	5047.7
91.05453	9279.7
93.07037	24527.4
94.07359	1798.5
95.04967	1217.1
95.08597	61748.5
96.0891	4552.6
97.06497	4972.8
97.10172	10880.3
97.93485	665.3
99.08097	11449.6
101.06018	1034.9
105.07022	20612.8
106.07286	1418.7
107.04958	1220.4
107.08585	38214.0
108.08912	4063.1
109.06544	5399.7
109.10151	78961.5
110.10476	7610.4
111.0442	989.0
111.08057	4417.6
111.11718	7550.2
113.06014	929.6
113.09648	7102.2
115.07561	3352.5
116.07072	811.8
117.07008	5928.1
118.05112	881.3
119.08575	149202.2
120.0891	81449.9
121.06522	3988.6
121.09265	3871.9
121.10122	29303.6
122.10471	1817.6
123.08041	1807.2
123.1171	20746.3
124.12077	2624.7
125.09622	11549.9
125.13248	954.0
126.09129	1695.1
127.11189	33413.0
128.10674	1276.6
128.11549	1131.3
129.05463	1034.1
129.06973	4242.7
130.06535	5690.9
130.08665	1007.3
130.58659	781.3
131.08557	15378.9
133.06491	1897.2
133.08626	6239.6
133.10123	28868.5
134.08925	3686.5
134.10495	1599.5
135.08073	4543.4
135.10678	1240.0
135.11691	32452.4
136.12032	4086.7
137.05994	8094.3
137.09581	1644.8
137.1326	7864.2
138.06354	4264.8
139.07582	947.5
139.11174	4670.1
141.12753	1185.6
143.08585	10027.6
143.10667	1866.5
145.10121	31661.8
146.10498	5524.1
147.08058	4643.6
147.11688	33475.6
148.1205	3592.9
149.09637	4903.3
149.13245	26928.5
150.13612	3675.1
151.07558	5783.8
151.1118	4045.5
151.14798	3131.1
152.07996	1037.1
153.12743	934.0
155.08543	5759.0
157.1012	14396.0
158.10561	1563.2
159.0811	1530.8
159.11684	39965.9
159.12964	1670.1
160.12015	5331.3
161.09653	5489.7
161.13254	28800.2
162.13609	4448.0
163.07513	1388.9
163.11205	4189.9
163.14818	15906.1
164.07898	1495.7
164.11507	1064.1
165.09126	3630.3
165.12758	10879.2
165.16452	1737.2
166.13007	976.1
167.07153	1597.5
169.08783	1345.4
169.10085	9229.6
170.10519	1202.9
171.11664	14245.6
172.12022	2892.4
173.09639	1112.7
173.13258	21964.0
173.34181	775.1
174.13618	3308.3
175.07562	1273.1
175.11203	5018.2
175.14815	16534.4
176.11578	924.8
176.15175	1859.1
177.09158	1455.7
177.11345	1305.2
177.12808	3915.2
177.1637	6740.3
178.0945	952.2
179.10815	1315.3
179.14302	3004.1
180.14578	993.2
181.10152	1160.1
181.15924	1129.9
183.1165	7575.4
184.12184	1210.8
185.09628	974.7
185.1328	14794.8
186.13626	1669.3
187.11244	1448.6
187.14828	19075.4
188.15244	3696.1
189.09116	1086.6
189.12756	5353.1
189.16385	12389.4
190.16798	1199.9
191.1071	4148.7
191.14389	3504.4
191.17958	4519.7
192.10976	1189.8
193.12231	897.9
193.15823	979.2
193.19547	2962.7
195.11693	3425.2
196.12294	776.0
197.13261	12004.9
198.1377	901.0
199.14833	21591.6
200.15097	5262.4
201.1286	1660.1
201.1638	24629.2
202.13229	857.1
202.16762	4067.0
203.1058	1296.5
203.14351	3932.0
203.1792	12384.0
204.18336	3125.8
205.12317	1469.8
205.15826	2575.0
205.19518	1163.9
207.17458	1170.9
209.1329	8155.2
209.15059	820.9
210.13875	885.1
211.14833	21076.7
212.15283	3445.1
213.12886	1172.7
213.16385	27953.4
213.18335	1228.5
214.16693	5272.8
215.14401	3056.3
215.17964	18350.9
216.14696	1295.7
216.18338	4844.6
217.1593	4873.7
217.19548	4041.9
219.13939	1051.9
219.17505	8484.3
221.15472	1202.4
221.19029	1564.7
222.08771	1106.3
223.14912	1580.3
225.16425	7962.5
226.16757	1416.6
227.14503	1101.8
227.17935	16077.0
228.18341	3204.2
229.16017	4775.8
229.19655	4481.7
230.16335	1215.8
231.17535	6206.7
232.17722	899.0
233.18965	8330.5
235.17059	989.4
237.16397	6740.7
238.16901	933.7
239.17947	12845.1
240.18399	1628.6
241.15906	1289.6
241.19514	19593.6
242.19946	4003.1
243.17513	4146.6
243.21184	4211.3
244.17839	844.4
244.2137	1025.5
245.19057	5252.5
245.22629	967.5
247.20647	1242.2
251.17914	16581.1
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252.18524	3869.8
253.1951	24119.9
253.21873	1221.0
254.19965	5658.7
255.18007	2835.1
255.2104	28302.8
256.17734	890.6
256.21417	6583.5
256.26443	1224.3
257.18988	5426.9
257.22781	3523.6
258.19516	1352.8
259.20639	5530.0
265.19608	2940.8
266.20096	1129.1
267.21021	7077.6
268.18036	1113.0
268.21399	1652.2
269.19135	14292.2
269.22781	6003.3
270.19458	3980.2
270.23093	1156.5
271.20566	29365.7
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272.20914	6926.7
273.1882	2467.1
273.22137	16252.6
274.2258	3836.1
275.2019	1433.7
279.21094	5824.9
281.22675	12732.9
282.1911	868.7
282.22949	1338.5
283.2066	3464.0
283.24335	9775.4
284.24625	1197.9
285.19269	1033.4
285.22095	7128.3
286.19037	4386.9
286.22397	1025.9
287.20212	7295.1
287.23807	3999.1
288.20538	3436.2
288.23972	983.1
289.15503	3652.5
289.21805	4308.9
293.19382	850.2
293.22769	4583.5
294.13882	1761.2
294.23035	1064.7
295.24319	6415.4
296.24695	1616.5
297.22223	1811.1
297.25607	1019.1
298.25726	962.4
299.23633	13773.2
300.2392	2857.9
301.22131	1046.2
301.25452	4369.3
303.23346	1435.8
307.24265	6886.2
308.24414	1480.6
309.25934	2969.2
311.23767	1428.5
313.25339	1773.0
321.2594	3179.0
322.26361	1222.0
323.27176	1372.0
325.25229	6118.8
327.27194	971.1
339.26932	3138.8
339.3071	3186.3
341.28574	1368.0
344.26215	1359.1
353.25046	1067.0
353.32095	6162.0
354.32785	1039.5
357.27951	1349.9
363.30466	41317.6
364.30814	9521.3
371.33405	1048.8
380.30533	4929.4
381.31552	136810.2
382.27228	1801.6
382.31912	41553.9
398.31284	9744.1
399.32666	70770.4
400.33029	19290.3
416.1597	994.0
416.32703	10160.7
416.35834	8137.8
417.17227	1649.3
417.22662	23648.6
417.34064	51187.4
418.21368	7155.1
418.26938	1887.8
418.33945	16474.2
419.23755	887.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002B6
PEPMASS=417.334402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0501; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002B6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002B6
SCANS=888
ADDUCT=[M+H]+
EXACTMASS=416.32710181
FORMULA=N/A
SPLASH=splash10-066r-0984200000-b1bef546e8bb3208d857
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.88908	176.0
53.89806	240.0
56.40453	200.0
56.42097	196.0
57.11222	268.0
58.2701	208.0
59.07499	256.0
59.42887	216.0
61.51342	212.0
68.52196	180.0
68.94765	280.0
69.75976	212.0
70.07095	220.0
70.24264	260.0
74.02858	248.0
77.42104	216.0
79.86534	120.0
84.43944	132.0
90.03944	260.0
91.05656	484.0
91.56207	204.0
93.06932	396.0
94.07241	236.0
95.08824	384.0
95.47667	148.0
96.09022	156.0
97.10538	124.0
98.01946	184.0
99.04276	212.0
99.07833	188.0
99.76303	180.0
100.08134	248.0
102.04803	232.0
102.09046	196.0
103.05977	164.0
104.06145	284.0
105.06897	976.0
106.07557	272.0
106.76761	244.0
107.08598	1608.0
108.08745	236.0
108.3942	168.0
108.90037	212.0
108.94606	124.0
109.05618	204.0
109.10172	668.0
110.04145	148.0
110.10365	316.0
111.04091	252.0
112.04634	168.0
113.09578	212.0
115.05341	188.0
116.06895	544.0
116.96334	144.0
117.07037	792.0
117.83019	128.0
118.07634	240.0
118.28213	236.0
119.08526	5660.0
119.11415	192.0
120.08831	880.0
120.93313	240.0
120.98785	196.0
121.02944	252.0
121.10124	660.0
122.0211	156.0
122.10219	200.0
123.04329	280.0
123.07893	288.0
123.11788	812.0
124.11852	188.0
125.09156	416.0
126.24052	228.0
127.10843	236.0
128.05939	212.0
129.06744	288.0
129.08728	224.0
129.12572	188.0
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134.10976	260.0
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135.11864	696.0
136.08522	132.0
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137.05972	236.0
137.09373	356.0
137.13429	380.0
138.10231	180.0
139.07442	180.0
139.10815	228.0
139.95937	200.0
140.07712	172.0
141.06816	236.0
141.08943	204.0
143.08694	844.0
143.10722	280.0
144.08611	284.0
144.10283	276.0
145.09901	1248.0
146.08054	208.0
146.10463	156.0
147.06601	124.0
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147.11568	1324.0
148.12256	204.0
149.02014	216.0
149.06554	140.0
149.09615	352.0
149.13133	844.0
149.79128	212.0
150.02765	176.0
150.09346	272.0
150.14473	172.0
151.07278	436.0
151.10934	584.0
151.15123	180.0
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152.15201	256.0
153.06313	168.0
153.12961	128.0
154.07182	172.0
155.08879	332.0
156.08922	268.0
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156.91563	280.0
157.06792	184.0
157.10034	804.0
158.07719	148.0
158.10049	152.0
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159.07967	132.0
159.11743	1960.0
160.11861	764.0
161.09204	300.0
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161.16486	136.0
162.07095	240.0
162.13406	260.0
162.42552	200.0
163.07295	228.0
163.10812	172.0
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165.06386	148.0
165.08534	296.0
165.12477	224.0
165.16615	144.0
166.00871	192.0
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167.08913	296.0
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171.08563	124.0
171.11444	488.0
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173.05554	156.0
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174.14224	196.0
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177.09103	180.0
177.13347	372.0
177.16333	380.0
178.13051	212.0
179.10199	344.0
179.1413	136.0
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183.80345	128.0
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187.11528	212.0
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187.19162	156.0
187.62753	192.0
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191.11664	212.0
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192.03668	224.0
192.10011	308.0
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199.10495	236.0
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200.19395	252.0
201.08847	232.0
201.12531	396.0
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203.02258	208.0
203.13753	152.0
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207.00342	160.0
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207.13838	344.0
208.13887	236.0
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210.13371	136.0
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212.27657	124.0
213.10086	200.0
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213.16464	416.0
214.16422	188.0
214.63759	184.0
215.07808	196.0
215.13618	264.0
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216.11139	132.0
216.17639	632.0
217.09377	160.0
217.15451	428.0
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217.7511	140.0
218.05286	236.0
218.10367	244.0
218.61537	184.0
219.13652	168.0
219.17494	480.0
220.12856	256.0
220.16592	180.0
221.14864	212.0
221.18625	144.0
222.18745	200.0
222.99805	132.0
223.14853	516.0
223.17046	160.0
224.15564	268.0
225.16081	656.0
225.19376	192.0
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226.11156	160.0
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226.89331	212.0
226.99524	128.0
227.1212	120.0
227.17616	412.0
228.06395	168.0
228.14211	204.0
228.18118	196.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002B7
PEPMASS=417.334548
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0502; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002B7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002B7
SCANS=889
ADDUCT=[M+H]+
EXACTMASS=416.32724756
FORMULA=N/A
SPLASH=splash10-053r-0895100000-cd4e775cc7828edce705
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1384.17993	160.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002B8
PEPMASS=417.334534
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.9334
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0502; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002B8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002B8
SCANS=890
ADDUCT=[M+H]+
EXACTMASS=416.32723369
FORMULA=N/A
SPLASH=splash10-0bt9-0961000000-7380293e331519b7bb4b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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415.27942	312.0
415.3288	84.0
416.28519	97.0
418.32306	79.0
419.23706	151.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002B9
PEPMASS=417.334564
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0503; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002B9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002B9
SCANS=891
ADDUCT=[M+H]+
EXACTMASS=416.3272642
FORMULA=N/A
SPLASH=splash10-014m-0549400000-39e1be4e32ca69084ae1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BA
PEPMASS=417.334694
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0504; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BA
SCANS=892
ADDUCT=[M+H]+
EXACTMASS=416.32739394
FORMULA=N/A
SPLASH=splash10-0a4i-1795200000-0b81c981afee114422f3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BB
PEPMASS=417.334608
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0503; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BB
SCANS=893
ADDUCT=[M+H]+
EXACTMASS=416.32730845
FORMULA=N/A
SPLASH=splash10-015a-0895200000-4ef319bad6f8c7cb2242
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BC
PEPMASS=417.334687
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0504; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BC
SCANS=894
ADDUCT=[M+H]+
EXACTMASS=416.32738696
FORMULA=N/A
SPLASH=splash10-090s-0895100000-856eceb433cec9c7c1f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BD
PEPMASS=417.334732
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0504; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BD
SCANS=895
ADDUCT=[M+H]+
EXACTMASS=416.3274325
FORMULA=N/A
SPLASH=splash10-001i-0895100000-a6c828192a7ff24eb63a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=417.334826
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0505; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BE
SCANS=896
ADDUCT=[M+H]+
EXACTMASS=416.32752578
FORMULA=N/A
SPLASH=splash10-0aor-1985100000-fa20d7be6d664fc19ec0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1402.6925	140.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BF
PEPMASS=417.334986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0507; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BF
SCANS=897
ADDUCT=[M+H]+
EXACTMASS=416.327685945521
FORMULA=N/A
SPLASH=splash10-001i-2943000000-82a46f41afbf3fb0a0ed
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.93485	1111.6
52.49358	1110.2
53.33167	1105.1
53.51424	1142.9
55.05486	2462.8
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57.0705	1574.2
58.06549	1390.6
66.97878	1145.9
67.05474	7159.5
69.07065	11733.4
70.06564	3332.2
71.04984	10214.6
71.08621	1671.9
79.05455	2292.9
79.67548	1330.3
81.07018	33609.6
83.04967	5263.0
83.08628	2988.9
85.02887	1400.4
85.06532	2302.8
86.09698	1395.0
91.05493	3224.8
92.65881	2146.8
92.66388	2628.5
93.07018	11463.8
95.08597	30388.6
96.08918	1643.7
97.02864	3180.6
97.06491	7838.8
97.1012	2650.6
99.08024	14719.7
101.05959	12878.2
105.06967	7067.2
107.086	24576.0
108.08928	1566.2
109.06463	2540.9
109.10139	41464.9
110.07076	2521.7
111.08089	2841.0
113.09539	2756.8
115.07509	9744.3
117.06976	2049.0
119.08607	19477.3
121.06513	1903.6
121.10164	24035.5
122.10521	1631.2
123.081	1556.6
123.11741	13859.4
125.06007	1506.1
125.09579	10983.4
127.07501	1643.9
127.11183	34282.4
129.09036	1907.6
131.08566	10550.7
132.01149	8591.2
133.1012	21720.4
135.11627	24921.4
137.13159	2718.6
139.11136	1365.2
143.07024	1511.9
143.08485	2942.9
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148.1194	1809.3
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156.07544	1966.2
157.10126	9192.7
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163.14742	10005.2
165.1279	2357.4
167.05852	1611.1
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167.08514	2645.8
167.10768	2864.7
168.07477	3374.4
171.11609	9358.2
171.19466	1457.4
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175.14734	15750.6
177.12715	2342.9
177.16293	2841.7
179.10658	1737.7
181.04982	39328.6
181.12169	3143.4
182.12462	2197.8
183.117	2651.3
185.13297	12152.3
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187.14697	18066.1
188.08041	2005.1
189.12689	3191.5
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190.1299	2139.0
191.07059	11374.4
191.10582	2475.4
193.15935	3257.8
197.13292	2457.4
199.14861	14802.7
201.16249	22560.6
203.14447	2196.6
203.18018	6777.6
205.08598	6459.7
205.15842	2798.5
211.1474	2892.3
213.16347	17013.8
215.14023	1668.4
215.17885	14777.2
217.15648	1943.7
219.17351	2080.4
225.16202	2353.8
227.14244	1867.7
227.17816	7975.8
229.15903	2962.4
229.19522	7609.5
230.11922	32449.8
230.15916	2025.3
231.1226	38451.7
231.17253	6835.5
233.08054	9968.3
235.09529	2214.2
239.17836	6094.8
239.93088	1643.9
240.22723	1509.1
241.19417	7110.0
242.04549	2063.6
243.21042	3011.2
251.17822	5281.7
252.18172	2031.1
253.19537	11772.3
255.20825	22956.6
256.17862	2382.6
261.22174	1664.0
269.18747	3170.0
269.22516	1574.1
270.19135	2183.0
271.20511	8213.9
273.21985	7416.7
279.21024	2464.1
280.21292	3119.5
281.22549	7410.8
282.19412	2958.1
283.24008	5421.0
285.185	5507.1
285.22153	1626.1
285.25809	7542.1
293.22562	2127.1
295.21194	1797.9
295.24146	14049.8
296.21027	2832.5
297.21851	6524.8
297.25739	1935.7
298.2262	17538.5
299.23578	2458.1
307.24286	2157.2
311.23465	7418.8
312.24228	11450.1
313.25345	10038.8
321.22241	2670.0
322.22418	25907.2
325.25131	2845.6
329.20911	1769.4
329.24878	2294.6
330.24915	10868.0
339.23294	5893.8
340.23648	49449.8
341.24472	6651.0
353.11411	1758.2
353.32187	2331.7
357.24048	2710.6
358.24188	14365.9
363.30545	14012.1
376.25558	10676.4
381.20569	1730.0
381.3125	56392.1
381.36102	1629.0
382.31635	2147.3
387.13998	3307.7
399.28067	7817.8
399.33255	29528.6
400.25101	3412.3
417.14905	1972.9
417.22052	26791.2
417.33496	8077.1
418.29883	8379.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BG
PEPMASS=417.334968
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0507; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BG
SCANS=898
ADDUCT=[M+H]+
EXACTMASS=416.32766829
FORMULA=N/A
SPLASH=splash10-07vj-0895200000-61b2b16d87a71dcc3ab5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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729.52625	124.0
740.46204	156.0
999.89105	136.0
1023.69971	232.0
1029.79614	124.0
1415.29797	188.0
1450.10828	148.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BH
PEPMASS=417.335059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0508; sirius atomic difference: -1C, 6H, 2N, 1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BH
SCANS=899
ADDUCT=[M+H]+
EXACTMASS=416.32775937
FORMULA=N/A
SPLASH=splash10-014j-0798600000-5bab11e5e02762b4e395
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1980.96887	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BI
PEPMASS=417.335378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0511; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BI
SCANS=900
ADDUCT=[M+H]+
EXACTMASS=416.32807778
FORMULA=N/A
SPLASH=splash10-07cs-0984100000-b2f54e65d67130e02e4e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BJ
PEPMASS=417.335349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.051; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BJ
SCANS=901
ADDUCT=[M+H]+
EXACTMASS=416.32804926
FORMULA=N/A
SPLASH=splash10-014r-0976700000-4afec3f3af9d0fc8d08e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1103.75256	20.0
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1842.93665	20.0
1849.5824	20.0
1883.0946	20.0
1920.66968	20.0
1964.47119	20.0
1980.73535	20.0
1998.28394	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BK
PEPMASS=417.335556
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0513; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BK
SCANS=902
ADDUCT=[M+H]+
EXACTMASS=416.328255727089
FORMULA=N/A
SPLASH=splash10-067j-4921000000-7a779f5c57960bbcaf4e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.84074	3031.7
53.03946	9510.9
55.01872	13533.9
55.05505	41599.5
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69.0706	51079.8
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71.04987	11675.3
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71.74754	4221.7
72.08155	11442.2
74.06017	2445.7
77.03915	4923.1
79.05486	68815.5
80.05007	6063.3
81.03423	8600.6
81.07052	156460.5
82.07391	7287.1
83.04972	13355.6
83.08624	27200.6
84.04496	3325.2
84.08139	22072.6
85.01101	3204.3
85.02898	14980.6
85.06548	17518.7
86.00632	15512.3
86.06035	3300.6
86.09687	10564.2
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88.02228	3200.4
91.05471	65076.3
93.0704	94849.2
94.06569	3487.3
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95.04948	14611.4
95.08604	92975.0
96.0893	3008.1
97.06536	19536.0
97.10175	13076.7
98.0602	3458.6
99.04447	12332.9
99.0809	30786.9
100.02228	3513.5
101.06016	8650.5
103.05468	9966.8
105.04517	3976.7
105.07033	109585.3
106.06575	3489.1
107.04955	21192.7
107.08595	92930.3
108.08929	3930.8
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115.05468	11857.4
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118.08667	5244.2
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121.06497	13630.3
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123.04465	16899.4
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123.11708	20073.6
124.07596	8232.1
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128.06216	7754.8
129.07004	19019.9
130.07741	4342.6
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132.01158	16303.4
133.06514	7316.5
133.10135	66808.6
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135.11699	29494.0
137.02322	5001.4
137.05984	7946.1
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137.13264	5432.2
139.11172	6616.5
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144.08154	5221.7
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146.09529	3752.5
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149.13287	21903.0
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153.05464	5307.8
153.06732	2848.3
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154.0779	3030.4
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157.06497	3264.8
157.10126	46167.4
158.0959	4179.1
158.10921	3209.6
159.08041	10555.8
159.1169	78710.9
161.05956	5280.5
161.09621	12483.5
161.13264	34468.1
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163.07542	6290.4
163.11183	9899.1
163.14825	8458.8
165.05522	3583.1
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165.09103	6923.3
165.12727	5344.2
167.07051	138716.1
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167.10672	3498.2
169.10095	18789.2
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171.11697	34830.3
173.05966	24096.8
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183.11671	20308.1
185.09642	4327.8
185.11797	5633.1
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186.0907	3789.9
187.07805	7335.9
187.11148	7532.7
187.14819	20000.0
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191.10651	6112.3
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193.10201	5553.8
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197.09657	3882.5
197.13315	20934.2
199.07487	4330.7
199.11142	5414.3
199.14839	33475.7
201.05455	3659.2
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202.16031	3014.4
203.10629	3717.5
203.14278	3616.3
203.18082	3886.3
205.08595	5613.9
205.15736	4142.2
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211.11278	4216.4
211.14819	11725.4
213.12784	8917.3
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215.14244	8508.2
215.17963	11636.2
216.10596	10065.3
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217.15797	3454.0
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221.13283	4693.2
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225.16364	11724.5
227.14359	6382.8
227.17963	16759.8
229.15897	4867.8
229.19498	3810.8
230.12123	27503.1
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231.17491	4367.2
232.09779	6616.2
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233.13391	3705.8
235.1483	8478.6
237.12706	5422.2
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241.15814	5954.8
241.19487	10396.2
242.0267	5518.3
243.17578	4501.1
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247.14786	3617.3
247.16922	4025.4
249.12537	3779.4
251.18019	6592.2
253.19553	24834.6
255.06477	12776.9
255.13689	3354.2
255.21034	34575.0
267.21133	6180.0
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271.20648	19532.0
273.21988	14614.6
274.10867	3813.2
277.14368	3922.6
277.17947	5027.5
281.22562	4736.6
283.24231	7170.9
289.12933	4931.7
289.21573	10639.2
292.11877	22584.5
302.14029	7405.9
303.14487	11057.5
307.24106	5398.9
325.25189	5341.7
335.23816	3788.3
353.24661	5610.4
363.23175	5826.8
363.30524	13605.8
371.25583	9317.0
381.24084	13589.3
381.31656	83813.2
387.14505	14436.1
399.25366	39241.1
399.32809	83775.4
417.15546	35966.1
417.21597	6004.3
417.2673	41810.9
417.33456	127392.7
440.51291	3123.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BL
PEPMASS=417.336485
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0522; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BL
SCANS=903
ADDUCT=[M+H]+
EXACTMASS=416.329184651144
FORMULA=N/A
SPLASH=splash10-014i-6972800000-2a30d94bcc52ff3a747d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05477	2884.5
57.03408	3358.0
58.14489	1256.8
61.13674	1251.1
67.05463	7627.7
69.07026	43894.8
71.04943	1487.3
71.08596	2215.1
79.05434	7443.2
81.07011	144633.0
82.07317	3021.5
83.04964	1989.9
83.08571	6342.4
85.06494	1914.1
91.05462	2595.1
93.06982	19746.7
95.08557	27694.5
97.06504	20519.2
97.1013	8167.9
99.08054	150804.5
100.08414	2082.1
105.07005	15311.9
107.08561	38370.2
109.10133	45329.3
113.09636	20208.4
117.0697	2351.5
119.08557	13707.1
121.10134	25075.8
123.08021	1766.3
123.11675	11248.3
125.09624	6244.3
127.11184	71852.2
128.11453	1575.9
131.08562	12561.4
133.1012	25787.0
135.11696	24903.6
137.13252	2749.4
143.07544	1713.5
143.08592	9241.9
145.10126	35444.9
146.1049	1427.0
147.11688	32117.3
149.13277	34734.8
151.11153	2120.8
153.12741	7461.4
155.08578	2583.6
157.10106	12816.1
159.11719	46692.7
159.13013	1870.8
161.13287	21865.7
163.14877	5413.7
165.12743	2337.9
171.11713	11855.6
173.1326	30378.9
175.11194	2123.3
175.14818	14969.5
177.12729	2588.4
177.1642	2064.1
183.11702	3255.1
185.1329	12026.0
187.14871	18113.8
189.16408	10995.7
197.13246	2992.7
199.14818	21588.0
201.16371	13571.5
203.17926	7436.3
211.14865	9691.0
213.16386	26692.9
214.16754	2216.5
215.17967	19623.1
219.17595	1762.5
225.16431	5169.8
227.18015	13332.8
229.1586	1663.7
229.196	5926.1
231.17485	15419.9
237.16292	2291.1
239.18005	7949.1
241.1951	5401.3
242.69177	1575.1
245.19017	2705.0
251.17836	5911.1
253.16817	2124.7
253.19513	60497.1
253.22014	3090.8
254.19815	2998.0
255.21092	115164.7
256.21344	10577.3
257.19	2464.0
265.19635	2284.6
267.21048	3469.1
269.18918	1641.0
271.20563	90585.5
272.20938	9754.9
273.2215	37456.5
274.22662	2147.3
279.20981	1968.0
281.22589	5468.0
283.24133	29398.5
284.24728	1772.8
285.25708	2301.7
289.21582	13626.2
293.22754	2019.4
299.237	2914.2
301.25201	16075.6
307.24182	15177.9
319.19266	1531.0
321.25946	2345.1
325.25366	12064.1
363.30627	21120.2
381.31677	33146.4
382.31622	4996.1
399.21515	13426.2
399.32657	52946.4
400.32977	5555.8
416.33817	2194.9
417.22571	74021.4
417.33679	463420.8
418.23041	11107.2
418.34024	67754.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BM
PEPMASS=417.335541
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.9334
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0512; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BM
SCANS=904
ADDUCT=[M+H]+
EXACTMASS=416.32824077
FORMULA=N/A
SPLASH=splash10-08g0-0962000000-ba49922c3ab70d67ef3e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.06654	98.0
93.06927	231.0
94.07225	101.0
95.08608	316.0
105.06889	384.0
107.08241	438.0
108.09164	141.0
109.10339	487.0
110.07056	146.0
119.08397	307.0
121.10106	742.0
123.11737	100.0
125.09682	95.0
129.07095	183.0
131.08388	191.0
133.10315	372.0
135.11702	777.0
136.07832	122.0
136.11713	78.0
137.13765	108.0
143.08711	277.0
145.10039	508.0
146.11844	79.0
147.1167	974.0
149.13223	402.0
152.83958	79.0
155.08548	188.0
156.07817	322.0
157.1003	349.0
158.10159	110.0
159.11618	650.0
161.0912	112.0
161.13199	909.0
163.07953	113.0
163.14803	146.0
165.12744	264.0
166.1261	83.0
169.10114	611.0
171.11336	162.0
173.13358	400.0
174.13249	104.0
175.11931	126.0
175.1496	486.0
177.10846	95.0
181.09758	91.0
183.11705	306.0
184.08284	90.0
184.12166	176.0
186.1322	142.0
187.11731	106.0
187.14726	598.0
188.1562	95.0
189.12643	102.0
189.16441	323.0
190.16542	84.0
192.14555	112.0
195.11314	87.0
195.14899	121.0
197.13329	378.0
199.14828	510.0
201.16165	489.0
203.18501	211.0
205.15482	87.0
207.13412	87.0
207.1722	83.0
209.13458	447.0
210.13765	110.0
210.15919	89.0
211.14732	1264.0
212.1452	92.0
213.12906	83.0
213.16391	493.0
214.16687	149.0
215.12552	80.0
215.17989	536.0
216.17923	150.0
217.19031	117.0
219.17461	191.0
221.14981	79.0
225.14738	98.0
225.16452	183.0
227.17491	233.0
228.18079	85.0
231.17281	204.0
233.19081	126.0
235.16681	136.0
237.16364	182.0
239.18457	140.0
241.19499	344.0
245.19005	107.0
247.16718	223.0
250.18961	79.0
251.1797	423.0
252.18358	166.0
253.19456	541.0
254.19339	112.0
255.20744	187.0
256.20798	148.0
257.22507	78.0
259.20584	107.0
263.20227	95.0
265.20157	236.0
269.18539	105.0
269.23468	78.0
271.20288	305.0
272.2088	164.0
273.21753	448.0
278.28427	131.0
281.2269	392.0
283.24509	138.0
284.24341	101.0
285.19394	95.0
285.21613	119.0
286.22141	93.0
292.16254	81.0
294.13474	107.0
295.14664	123.0
299.20862	81.0
299.23715	162.0
300.24759	84.0
301.21439	77.0
301.24496	142.0
303.23657	118.0
307.24014	97.0
321.25879	178.0
325.25253	126.0
328.15393	84.0
336.14828	104.0
339.27542	127.0
357.27896	929.0
358.28265	180.0
363.30573	295.0
364.31024	99.0
381.31305	870.0
382.31897	346.0
383.31567	114.0
399.32529	312.0
400.32861	230.0
402.24686	130.0
415.28912	264.0
416.28693	189.0
416.33502	125.0
417.34402	188.0
419.29651	77.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BN
PEPMASS=417.335715
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0514; sirius atomic difference: -4C, 6H, 1B, 3N, 1Si; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BN
SCANS=905
ADDUCT=[M+H]+
EXACTMASS=416.3284147
FORMULA=N/A
SPLASH=splash10-052b-1977100000-142b14609f3808844526
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
47.21073	232.0
48.87918	220.0
54.80481	228.0
56.43546	192.0
62.68296	172.0
63.99598	192.0
68.7399	160.0
83.5508	288.0
91.05426	188.0
94.71695	248.0
98.99165	312.0
99.13942	196.0
101.05651	204.0
104.15109	236.0
105.06799	224.0
105.08633	320.0
105.28408	332.0
106.73305	272.0
107.08364	304.0
108.62241	188.0
109.10149	436.0
109.37364	128.0
110.10243	164.0
115.00514	296.0
115.0755	240.0
119.08694	212.0
120.04326	144.0
120.07892	180.0
121.10033	460.0
121.88371	152.0
122.10105	168.0
125.07091	196.0
127.07287	128.0
128.99138	248.0
131.08067	240.0
132.06851	184.0
133.10002	400.0
133.12598	212.0
134.10478	168.0
135.11479	660.0
139.07133	208.0
139.09712	148.0
142.06902	248.0
143.08472	228.0
145.10359	272.0
147.11702	680.0
147.36534	240.0
148.11673	212.0
149.03015	244.0
149.12817	348.0
152.94781	220.0
156.07582	280.0
157.09491	448.0
159.11784	984.0
159.1452	284.0
160.12242	248.0
160.14981	228.0
161.0264	160.0
161.13257	212.0
162.13309	232.0
162.19637	156.0
163.02269	144.0
163.14453	124.0
165.13087	140.0
167.13953	188.0
168.08397	128.0
171.11606	428.0
172.11516	168.0
172.21687	136.0
173.07877	260.0
173.12764	632.0
173.31419	236.0
174.10013	208.0
175.11259	224.0
175.14757	296.0
177.12936	204.0
177.16112	168.0
177.39667	248.0
178.08832	128.0
180.11003	224.0
181.10643	168.0
184.12851	272.0
185.12611	484.0
186.14731	232.0
186.96587	152.0
187.14969	508.0
188.14731	184.0
189.15948	380.0
189.18755	140.0
190.32114	160.0
191.14194	244.0
192.9959	228.0
193.13123	264.0
193.18924	240.0
194.88101	132.0
195.13361	204.0
197.13234	236.0
197.87541	156.0
199.14838	632.0
200.15297	400.0
201.16235	404.0
202.18379	276.0
202.36034	148.0
203.18117	172.0
204.81931	184.0
205.15797	152.0
207.03278	300.0
209.14314	180.0
211.1519	252.0
212.12317	164.0
213.04478	136.0
213.16371	364.0
214.16615	180.0
215.07762	160.0
215.10094	164.0
215.17851	468.0
217.16112	184.0
218.16699	172.0
219.0222	152.0
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220.06186	308.0
221.06261	220.0
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225.07637	188.0
226.61476	208.0
227.17995	564.0
229.02695	136.0
229.15987	244.0
229.74948	180.0
237.10468	144.0
237.14752	276.0
239.17667	204.0
241.19722	420.0
243.21416	180.0
245.10451	176.0
247.16946	244.0
247.20645	184.0
251.09384	140.0
251.17747	228.0
252.06174	164.0
252.66486	160.0
253.04416	176.0
253.19452	236.0
254.03165	148.0
254.07918	164.0
254.19795	376.0
255.10042	160.0
255.21063	512.0
256.20645	184.0
257.08215	148.0
257.18735	220.0
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261.13605	176.0
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262.10379	188.0
264.20618	168.0
265.20114	180.0
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269.0585	212.0
269.19186	228.0
269.22482	264.0
271.20648	136.0
271.23764	212.0
272.93301	276.0
273.2251	148.0
274.11624	204.0
274.18536	132.0
274.22156	160.0
275.20334	224.0
275.233	152.0
275.62228	280.0
279.21442	132.0
280.06537	188.0
281.23416	408.0
282.22842	168.0
283.20435	120.0
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285.21832	180.0
287.22107	252.0
289.21017	208.0
291.23901	184.0
292.22995	212.0
293.9791	224.0
295.13217	236.0
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299.23825	132.0
301.21078	120.0
301.23666	204.0
302.00824	160.0
302.25009	136.0
307.23639	160.0
307.65811	276.0
309.0578	176.0
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310.26105	176.0
313.20001	244.0
313.25479	240.0
313.55389	208.0
314.20538	228.0
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315.65872	168.0
317.20035	160.0
317.25348	148.0
319.19305	224.0
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322.05823	120.0
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323.24466	212.0
323.94803	188.0
325.16559	148.0
325.25519	200.0
327.16873	204.0
329.22491	132.0
332.21301	260.0
333.18558	160.0
334.83167	204.0
335.16638	280.0
336.98108	232.0
339.1319	400.0
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340.26892	176.0
341.2785	200.0
342.19714	228.0
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345.086	196.0
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346.08368	184.0
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352.15979	332.0
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355.13901	152.0
355.21021	184.0
355.98608	168.0
357.22104	212.0
357.27454	548.0
358.14581	148.0
358.27896	156.0
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361.17288	200.0
363.21945	188.0
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366.61786	256.0
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370.00537	216.0
370.04358	220.0
371.2106	288.0
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372.20587	192.0
374.18188	168.0
374.26163	184.0
379.22321	136.0
381.10287	208.0
381.18793	240.0
381.31204	1080.0
381.37845	260.0
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385.19601	144.0
386.16803	236.0
387.22733	220.0
389.64053	124.0
391.90384	140.0
397.23016	140.0
397.32495	236.0
399.05859	152.0
399.32538	1024.0
400.32806	144.0
400.95889	160.0
401.34213	180.0
401.60794	140.0
402.32129	152.0
408.10712	160.0
410.27838	172.0
415.23038	376.0
415.31305	244.0
416.12097	240.0
416.34805	128.0
417.32205	196.0
419.27023	188.0
419.31915	448.0
420.27121	216.0
420.88675	180.0
421.24161	224.0
422.88321	232.0
426.27454	132.0
445.26947	140.0
492.2193	184.0
501.98691	144.0
513.30408	144.0
547.10455	104.0
568.70154	184.0
570.18146	196.0
598.20331	132.0
656.62512	120.0
713.94452	128.0
745.80347	124.0
749.5755	152.0
996.9671	128.0
1195.19543	192.0
1339.70447	128.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BO
PEPMASS=417.335924
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0516; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BO
SCANS=906
ADDUCT=[M+H]+
EXACTMASS=416.32862378
FORMULA=N/A
SPLASH=splash10-0a5a-0984000000-6e4fe72f83b413049429
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.04523	78.0
95.08727	382.0
97.10172	82.0
105.0697	526.0
107.04813	75.0
107.08562	749.0
108.08781	164.0
109.1011	2422.0
110.07276	154.0
110.1026	225.0
111.07868	73.0
117.07116	89.0
119.08617	505.0
120.08791	71.0
121.06054	72.0
121.1013	432.0
123.11756	146.0
125.09586	112.0
127.11002	358.0
129.06918	133.0
130.07761	112.0
131.08522	568.0
133.10065	678.0
134.10277	120.0
135.08243	162.0
135.1165	886.0
137.09644	83.0
137.13069	95.0
141.07339	112.0
142.08145	75.0
143.08524	681.0
144.08998	122.0
145.10135	1548.0
147.08284	166.0
147.11713	1901.0
149.09561	222.0
149.13484	164.0
151.11147	339.0
155.0838	389.0
156.08934	143.0
157.10181	872.0
158.09756	114.0
159.08319	90.0
159.11732	1195.0
160.0834	73.0
160.12079	135.0
161.09799	646.0
161.13425	1141.0
162.13478	262.0
163.11395	160.0
163.15097	301.0
164.14526	91.0
167.08163	136.0
167.14256	96.0
168.103	80.0
169.10049	526.0
171.11571	835.0
172.1216	260.0
173.09474	136.0
173.13211	510.0
173.16792	75.0
174.13298	173.0
175.10947	338.0
175.14838	317.0
177.12617	118.0
177.16019	140.0
178.1624	136.0
179.14906	184.0
181.10176	145.0
183.11729	479.0
184.0723	168.0
184.12387	186.0
185.13106	1198.0
186.13806	235.0
187.10898	141.0
187.14772	624.0
188.15921	173.0
189.12714	404.0
189.15352	96.0
191.18219	186.0
192.14436	107.0
193.19162	212.0
194.20361	96.0
195.11597	262.0
195.17531	141.0
197.13136	650.0
198.14018	84.0
199.11351	96.0
199.15016	1010.0
200.14902	93.0
201.16576	783.0
202.16748	368.0
203.14307	132.0
203.17947	410.0
204.18225	75.0
205.19604	198.0
209.13588	234.0
209.19064	74.0
210.1335	75.0
211.14516	451.0
212.15152	218.0
213.12817	87.0
213.16415	1559.0
214.13591	85.0
214.17239	388.0
215.14577	274.0
215.17906	425.0
216.1423	124.0
217.15944	181.0
217.19586	108.0
218.19588	111.0
219.1714	494.0
219.20952	160.0
220.17967	118.0
221.14954	160.0
221.19077	123.0
223.1479	115.0
225.16628	479.0
227.13815	281.0
227.17973	925.0
228.14534	103.0
228.18275	79.0
229.15924	178.0
229.19411	339.0
230.15698	121.0
230.1946	118.0
231.17575	846.0
231.20938	191.0
237.16463	275.0
238.16553	89.0
239.18066	246.0
240.19041	148.0
241.15852	161.0
241.19518	795.0
242.11432	75.0
242.1967	128.0
243.17247	474.0
243.21455	133.0
244.17188	119.0
244.2189	123.0
245.19168	340.0
245.23331	103.0
246.19841	119.0
247.1678	75.0
247.24454	129.0
251.11819	78.0
251.17911	571.0
252.18292	142.0
253.19447	1053.0
254.19055	99.0
255.17743	257.0
255.21111	2478.0
256.17728	93.0
256.21259	163.0
257.19504	293.0
257.22681	251.0
258.22614	75.0
259.20251	284.0
259.2402	256.0
263.19443	89.0
265.19604	149.0
267.21338	244.0
268.21609	111.0
269.19113	670.0
269.22552	737.0
270.22183	119.0
271.20758	1090.0
272.21213	425.0
273.18594	293.0
273.21954	541.0
274.19098	148.0
274.22214	278.0
275.20029	178.0
276.20508	94.0
277.18283	213.0
278.20059	111.0
279.20587	208.0
281.22949	407.0
282.22632	105.0
283.20596	294.0
283.23853	208.0
285.22058	429.0
287.20181	431.0
289.21835	91.0
291.19672	109.0
293.22556	156.0
294.23993	172.0
295.24023	141.0
297.21878	420.0
297.25748	127.0
298.21283	66.0
299.23538	326.0
301.21594	162.0
301.24805	141.0
303.22647	118.0
304.23431	80.0
305.21301	671.0
306.20828	201.0
307.24518	166.0
311.2341	300.0
312.23969	100.0
312.26822	115.0
315.23099	114.0
316.2374	149.0
321.25473	94.0
322.26062	100.0
323.27774	329.0
324.27087	145.0
325.25156	316.0
326.25549	79.0
326.28787	69.0
331.25516	102.0
337.28705	173.0
338.25882	127.0
338.29373	66.0
339.3078	532.0
340.31009	98.0
341.28363	261.0
343.26456	105.0
344.26743	92.0
353.32138	411.0
354.31799	71.0
355.29834	83.0
357.31476	467.0
358.31754	102.0
361.28995	91.0
363.30463	1136.0
364.30783	443.0
365.31296	82.0
371.33197	426.0
372.33295	157.0
381.3147	4029.0
382.31729	1135.0
383.315	114.0
399.32379	1226.0
400.32916	436.0
415.27963	77.0
417.24774	101.0
417.33392	971.0
418.34311	294.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BP
PEPMASS=417.336057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0518; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BP
SCANS=907
ADDUCT=[M+H]+
EXACTMASS=416.3287565030181
FORMULA=N/A
SPLASH=splash10-014i-3931300000-8e11dccd9752b1f9236e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.40804	1281.3
54.16177	1417.0
55.05476	1564.5
67.05447	3233.4
69.07014	6186.6
70.76704	1418.4
74.16422	1404.6
81.06995	24473.3
81.57597	1762.5
85.06481	3206.5
87.7497	1431.5
93.06986	4950.1
95.08549	9981.5
97.10159	1844.6
99.0804	22758.4
105.0698	5230.2
107.0858	7803.9
107.097	1637.4
109.10139	10542.8
113.0963	4210.4
115.08738	1573.9
116.0901	1679.1
118.08621	41702.1
119.09068	10932.6
121.10112	7248.8
123.11665	5744.3
127.11178	8040.4
131.08577	3075.4
133.10127	5884.0
135.08076	3179.8
135.11691	5455.1
143.08556	2745.7
144.57346	1525.1
145.10109	10831.3
147.11661	14375.7
149.09604	1753.4
149.13237	5000.0
151.69807	2071.3
157.10103	3689.2
159.1163	9238.4
161.09708	2157.1
161.13191	8582.3
163.14859	3120.0
167.74075	1622.0
171.11601	3127.6
173.1326	4405.5
175.14812	7336.7
185.13281	3894.6
187.14836	2811.4
189.12692	2436.5
189.16388	2870.7
197.15321	1658.7
199.14833	5904.3
201.16376	2582.3
203.17787	2061.1
213.16286	3925.3
218.95908	1669.4
225.16499	1900.6
227.17963	4125.5
251.18005	1893.2
253.19429	9861.2
255.21019	18649.0
269.1889	1976.8
271.20551	16970.6
272.19852	1631.5
273.22058	12303.8
283.24277	4416.5
289.21609	6117.0
295.43857	1873.5
301.25415	2258.8
307.23981	2967.0
325.25238	3578.6
363.30371	2390.4
381.31415	11834.9
399.328	6417.1
417.33722	75285.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BQ
PEPMASS=417.336252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.052; buddy atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005465464, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5S)-5,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BQ
SCANS=908
ADDUCT=[M+H]+
EXACTMASS=416.32895240462
FORMULA=N/A
SPLASH=splash10-0532-3952000000-e899a02d0f150060c644
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.5046	1476.9
55.01829	10940.8
55.05471	37723.0
57.03397	3938.8
57.07038	33347.8
59.04956	29458.3
65.03899	1938.9
67.05455	93420.8
68.0583	1867.0
69.03383	8410.1
69.07018	92401.7
69.92466	1724.1
70.06551	2074.1
70.07362	7665.5
71.04935	8478.6
71.08578	13889.4
72.08111	1626.9
73.0288	2296.2
79.05438	39421.3
79.13918	1474.2
80.05813	2098.4
81.07003	291767.4
82.07334	14029.9
83.04435	1477.3
83.04937	16700.5
83.0856	48500.7
84.08097	7411.6
84.08876	3762.7
85.02846	2533.5
85.06489	262114.4
85.10121	7124.2
86.06824	4187.9
86.09635	11441.8
87.0442	22292.2
89.0598	16620.8
90.06268	3052.4
91.05421	38755.0
92.05749	4066.5
93.06991	120294.9
94.07327	8769.7
95.04929	2659.1
95.08553	265204.7
96.08875	11353.9
97.06476	58241.6
97.10123	38956.2
99.08044	110893.8
100.08359	2690.3
101.05971	2980.7
105.06983	116522.3
106.07336	15823.0
107.04906	8463.0
107.08554	199651.6
108.08891	10539.8
109.06473	17614.0
109.10121	273979.2
110.10431	11427.0
111.08041	19836.7
111.11689	20184.2
113.09604	64579.1
115.06737	3472.0
115.07536	79081.9
117.0701	16730.4
119.08549	178330.3
120.08878	36445.1
121.0648	17835.4
121.09359	7509.8
121.10114	206514.4
122.10461	8869.6
123.08046	48147.6
123.11678	114775.4
124.11989	3314.5
125.09608	97088.1
125.13206	2511.6
127.11203	13138.2
128.07027	8218.0
129.05446	11646.1
129.07008	9759.6
131.08542	56046.5
132.08899	2323.6
133.0858	5533.4
133.10117	175602.5
134.10466	22835.5
135.08047	30583.9
135.10869	5055.4
135.11682	142331.1
136.07518	1874.4
136.12018	4083.5
137.05977	9484.3
137.09586	11283.3
137.13245	35888.6
138.06175	2060.6
139.11176	19758.8
141.12738	3549.8
143.08606	27564.9
143.10666	115312.5
144.1102	2625.0
145.10117	126775.3
146.10518	3689.6
147.07973	3141.5
147.11682	194359.3
148.01869	2188.6
148.11995	12444.1
149.09625	62617.9
149.13257	126601.6
150.1358	4340.7
151.07536	25567.7
151.11176	11878.5
151.14803	15671.2
153.09154	6501.2
153.12714	9741.3
155.08549	8429.0
157.1013	75591.5
157.12189	6298.5
158.10431	3353.0
159.08133	2558.3
159.11687	157511.4
160.12	3554.6
161.09627	9876.5
161.13252	192112.3
162.13524	8046.8
163.11159	9612.6
163.14815	91011.3
164.07011	2710.5
164.15163	3130.5
165.09091	23711.4
165.12704	14450.0
165.16351	23144.1
166.09462	3162.1
167.07002	3562.5
167.14349	9419.5
169.10112	17544.4
169.12248	3089.6
171.11682	50437.9
171.13812	2383.8
172.12123	2610.6
173.13254	77263.2
174.13667	2630.9
175.11165	7630.4
175.14822	191920.3
176.1516	86865.2
177.09096	10927.9
177.11302	2524.7
177.12773	12934.5
177.166	39063.8
179.1433	14960.5
181.10164	2021.8
181.15839	4518.9
183.11633	18466.2
185.13243	73272.7
185.15268	2451.6
186.13702	2832.8
187.14813	130833.4
188.15112	8635.8
189.12767	19742.3
189.16371	73159.5
190.16803	2600.3
191.1064	11401.8
191.14334	10139.2
191.17931	10256.1
193.15932	11236.8
195.11839	2041.8
195.13785	6744.9
195.1745	3533.6
197.13278	28007.8
197.15063	3115.4
199.14803	75400.9
200.15184	3829.7
201.16367	198413.8
202.16731	10708.2
203.1057	2030.7
203.14331	76807.6
203.17938	75745.4
205.12282	7258.1
205.159	33798.7
207.17464	6975.3
209.13249	9238.9
211.14838	39287.7
211.16762	3471.0
212.15286	2707.6
213.16379	151655.3
214.16663	15472.5
215.14586	16270.1
215.17955	86577.1
216.1828	7206.6
217.15892	124584.7
217.19467	11273.0
218.16191	4467.4
219.17451	62464.9
220.17755	2938.2
221.1548	22077.1
221.18976	27282.2
223.14731	2291.9
225.16418	30686.3
227.14433	2474.4
227.17946	56461.5
229.15897	102848.9
229.19415	45918.3
230.16211	8368.7
230.1983	2561.6
231.17433	153352.1
231.21118	7640.3
232.17787	10516.5
233.19006	26418.2
237.16412	6773.4
239.18021	41953.5
239.20168	3597.8
241.15788	6815.9
241.19518	49510.7
242.19928	7486.8
243.17416	26408.1
243.2106	29863.9
245.19019	17474.3
245.22574	2580.3
247.2059	3872.3
251.17877	13905.0
253.19495	98058.8
254.19987	3285.5
255.21053	74582.1
256.2142	10757.3
257.18979	27716.9
257.22537	8568.4
259.20502	8444.8
260.86713	2349.6
265.19458	8757.5
267.21057	31887.3
269.18964	24287.2
269.22592	18023.7
271.20532	108385.6
271.23618	3996.4
272.20865	10229.5
273.22141	39027.3
279.20911	3569.9
280.21524	2089.6
281.17514	4290.7
281.22614	124858.0
282.22906	19897.7
283.20667	7712.1
283.24091	38945.6
285.22098	16047.3
285.25693	10928.0
287.23633	8773.1
289.21719	3093.9
293.22479	7885.5
294.22897	2582.6
295.2413	34486.2
296.24469	2780.9
297.22095	18202.1
297.25726	32634.0
298.2612	2616.5
299.23651	149925.6
300.23886	13545.7
301.25278	11095.8
307.24133	15682.6
308.24301	2467.3
309.25665	3015.1
311.23694	6571.1
311.27271	17264.3
313.25235	35995.4
315.26785	2883.5
321.25781	9835.7
323.27304	49980.0
324.27866	4001.0
325.25259	17078.7
329.28326	19326.5
339.27255	6214.3
341.23267	3636.0
341.2807	6898.0
347.30557	3372.6
351.30493	12466.4
357.27936	2420.1
363.30475	92496.5
364.30777	11264.6
369.31613	31081.3
381.31558	383325.8
382.31866	48622.5
389.18619	4398.8
399.32642	290215.4
400.32977	41072.0
416.31577	12620.7
417.25787	6014.0
417.29144	20619.9
417.33853	28210.9
418.33658	20714.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BR
PEPMASS=417.336212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0519; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BR
SCANS=909
ADDUCT=[M+H]+
EXACTMASS=416.328912158203
FORMULA=N/A
SPLASH=splash10-014i-2930300000-cd2727861996b08e3465
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05471	1702.5
59.33438	1280.1
64.33896	1720.9
67.05462	3265.3
69.0702	10543.1
79.05437	4843.2
81.07002	39475.4
83.08566	4254.7
85.06505	2439.6
91.05405	4897.3
93.06969	8652.2
95.08543	15952.3
97.06441	2445.5
97.1013	3379.9
99.08036	32298.3
104.03793	1501.7
105.06975	9014.6
107.08523	13619.2
109.06483	1717.6
109.10116	23365.3
112.88276	1695.1
113.09598	5706.8
117.0704	2722.7
119.08549	152661.6
120.08878	100555.2
121.09216	24090.1
121.10114	11310.8
123.11679	9176.2
125.09581	5301.8
127.11169	19172.7
131.08557	4699.5
133.06462	2945.3
133.10141	8130.9
135.11668	8119.1
137.06055	1769.2
137.13275	2057.6
143.08586	2659.8
145.10078	12573.7
147.11656	14061.4
149.13235	15114.7
151.11159	5720.8
153.12738	1880.2
157.10114	4226.3
158.50563	1669.0
159.11653	13258.7
161.13249	11500.7
163.11188	1921.1
163.14798	4872.7
169.12187	1803.4
171.11629	3724.1
173.13197	9034.4
175.14833	10173.2
183.1172	1855.8
185.13315	5185.6
187.14857	8289.0
189.16328	2587.5
199.1479	7625.3
201.16327	6503.6
203.17981	2156.2
211.1476	2029.4
213.16391	6641.4
215.17961	25335.9
217.1859	2184.5
225.1631	4942.9
227.17937	7287.8
229.19547	3006.7
231.17334	2734.1
233.18971	4984.0
239.17941	3210.0
251.18088	2465.9
253.19534	20746.0
255.2104	31934.4
256.2128	1995.3
257.19003	2255.2
257.22516	2784.2
267.20932	2246.4
271.20593	24328.5
273.22083	11397.0
281.22763	2646.1
283.24136	17453.8
289.21646	6513.5
301.25272	1833.3
307.24127	8864.3
322.78027	2072.7
325.25125	4979.5
363.3038	10708.3
381.31393	11198.7
399.32791	8988.2
417.33591	200459.5
418.33813	2777.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BS
PEPMASS=417.336395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0521; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BS
SCANS=910
ADDUCT=[M+H]+
EXACTMASS=416.329095263672
FORMULA=N/A
SPLASH=splash10-015a-4932200000-c5235216c0ab9819e5dd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03901	4041.6
54.27813	3982.6
54.7756	4046.0
55.05462	19218.0
56.38304	3798.0
57.07024	21697.5
57.36205	4506.8
57.67541	4912.9
58.77123	5603.9
59.07846	4017.4
65.03901	4798.4
67.05461	56669.4
69.07021	67985.5
71.08572	28254.3
79.05453	84310.9
81.02074	4860.3
81.07022	577030.9
83.08578	29105.3
88.99001	4305.3
91.0546	83388.2
92.05785	7375.6
93.07028	89371.9
95.04939	5377.8
95.08591	120357.1
97.10143	7658.6
99.08083	612027.3
99.08406	7598.6
99.0847	9573.2
103.21098	4292.8
105.06651	6229.3
105.0703	117561.9
107.08591	117490.3
109.06493	4916.5
109.10164	152373.0
113.09641	24782.6
114.61898	4738.1
117.07029	45235.9
119.08601	612646.8
119.08987	5584.2
119.09119	8936.7
120.08938	344114.8
121.09273	89855.3
121.10153	73099.2
123.11713	10351.6
123.4822	4714.0
127.11219	59078.0
128.06247	4606.3
128.99081	4562.0
129.07014	20821.5
130.06551	28667.3
131.08595	69316.1
133.0652	8501.4
133.10165	77035.3
135.08092	5263.1
135.11742	65926.1
143.08604	54921.0
144.09322	4527.8
145.10173	180233.2
147.08102	7918.3
147.11739	149927.2
149.13313	40678.5
155.08589	20407.4
156.09393	5546.1
157.10176	80980.4
159.08101	5522.7
159.11743	165979.9
161.09679	6028.1
161.13313	97463.8
163.14861	22965.6
169.10138	38802.5
171.11746	78733.3
171.19931	4746.4
173.13316	125599.1
175.11214	7968.5
175.14883	26336.3
177.16466	9902.2
181.10155	7560.7
183.11737	32179.6
184.12532	8273.0
185.13319	68633.8
186.14084	5130.2
187.14902	54383.5
189.16435	25136.4
195.11748	10321.9
197.13319	53981.0
197.34805	5670.2
199.14894	98386.6
201.16457	51771.9
203.18002	8081.0
209.13278	8120.7
211.14891	38898.4
212.15646	6815.6
213.16472	60957.4
215.14369	9898.8
215.18021	23802.5
223.14877	18281.6
225.16449	31398.4
227.18019	34983.8
229.19675	5652.5
237.16406	19515.0
239.17989	19998.2
243.21114	5909.0
251.18013	31094.8
253.19586	139903.8
255.17644	16347.9
255.21146	402244.7
265.19531	22920.4
267.21136	23065.2
269.19083	9875.4
269.22742	8838.7
271.2063	94173.8
273.22171	112572.5
279.2114	20824.5
281.22659	42456.8
283.2059	5919.2
283.24274	83255.6
289.21786	8178.6
293.22702	9405.5
294.23474	7630.8
295.24179	6901.3
299.23755	7971.9
301.15524	6049.6
301.25281	7699.9
307.24213	62585.8
311.23749	7494.4
321.25757	7335.4
325.25281	36865.0
341.28494	6216.4
363.30539	184184.1
381.31613	265662.2
399.32675	229357.5
417.33728	840882.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BT
PEPMASS=417.336781
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0525; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BT
SCANS=911
ADDUCT=[M+H]+
EXACTMASS=416.329480927585
FORMULA=N/A
SPLASH=splash10-00l2-3954200000-05796e2886a684caf358
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.92524	693.2
55.05497	4989.0
57.03422	1215.0
57.07066	4451.0
58.06623	653.2
59.04992	2881.9
60.04517	3970.0
60.08161	947.3
67.05486	9856.9
69.07048	11753.0
70.12751	4502.6
71.04979	883.3
71.08617	1098.5
79.05496	3579.6
81.07042	27624.3
82.0738	2764.2
83.04967	1632.8
83.08613	8587.4
85.02888	14098.7
85.06524	22038.4
86.06823	954.3
87.04454	3121.5
89.06012	1557.0
91.05479	4082.0
93.07034	11682.7
94.07399	1168.5
95.08591	28905.6
96.08904	2529.3
96.46608	637.2
96.63688	693.6
97.06526	6974.4
97.1016	8971.7
98.1051	911.8
99.0808	11381.2
100.0399	913.2
101.05994	1235.6
105.07024	9179.1
106.05022	3292.0
106.07358	1274.8
107.04953	737.6
107.08584	22454.7
108.08941	3255.4
109.06512	1380.2
109.10146	37628.7
110.07172	5557.2
110.1047	3252.4
111.08113	2252.1
111.11714	1505.2
113.09628	6038.7
115.07569	8962.8
117.07029	1392.9
119.08575	34279.3
120.08901	16106.6
121.0649	1233.2
121.10123	23995.5
122.02742	1603.8
122.10459	2805.8
123.08044	1426.8
123.11698	12254.8
125.09625	8843.2
127.11166	8846.7
131.08551	7427.5
133.10123	16446.6
134.10446	1603.0
135.08052	1400.4
135.11678	19629.4
136.06187	2566.0
136.1207	1400.6
137.04587	4782.8
137.0963	868.2
137.13287	3346.3
139.11186	797.8
143.08551	3513.4
143.10677	13474.6
145.05064	675.6
145.06062	5435.4
145.07086	712.6
145.10106	19387.3
146.10432	3264.2
147.11684	23556.0
148.12018	1618.8
149.13234	15699.4
150.13629	989.4
151.14764	1652.7
153.12756	968.0
155.08572	1036.4
156.07669	6554.5
157.08902	970.9
157.10103	7322.1
159.1169	18434.0
160.12009	4094.2
161.09625	1496.9
161.1324	18782.9
162.13606	3267.7
163.1114	1106.6
163.14796	11040.2
164.15071	1116.1
165.09106	2975.1
165.12721	1258.0
165.16376	1075.5
169.10045	897.1
171.11667	5556.7
172.12097	1104.3
173.13228	9944.1
174.13594	1049.8
175.11287	754.9
175.14838	10529.2
176.15045	1196.5
177.12732	2869.9
177.16389	5377.4
183.11757	2380.9
185.13239	6520.3
186.13556	1112.8
187.14825	19879.8
188.15211	1290.6
189.0096	737.1
189.16396	12729.9
190.16689	888.6
191.10649	709.5
191.17931	1077.7
193.1595	992.3
195.1387	698.9
197.13222	2929.4
199.14832	10465.4
200.15186	2710.4
201.16365	25906.8
202.16713	3553.6
203.14258	7221.5
203.17957	6707.5
204.18254	2656.0
205.15871	4127.8
210.19235	678.7
211.14815	4147.1
213.16371	23851.7
214.16753	5944.2
215.14362	1159.3
215.17931	10704.7
216.1828	1382.5
217.15851	14021.5
217.19395	1645.0
218.16318	1253.1
219.17424	8434.9
220.17809	889.3
221.19133	730.8
225.16362	3489.5
227.17871	7599.8
228.18292	3220.7
229.15906	11337.2
229.19476	5212.1
230.16112	1088.2
231.17427	21359.1
231.20979	765.5
232.1776	3143.0
233.18956	3042.4
235.0645	1434.6
235.17102	754.7
239.17902	5457.9
241.19475	9325.1
242.19786	3163.5
243.17368	1613.0
243.21011	3240.5
245.19023	2715.3
249.18468	982.9
251.17961	1310.0
253.07503	1028.3
253.19456	11597.8
254.19952	4355.9
255.2104	13134.8
256.2146	5362.7
257.18976	2837.2
257.22516	2873.8
258.22778	775.0
259.20483	1466.6
262.25241	1510.4
267.20929	3099.5
269.19086	3584.6
269.22726	1213.5
271.20572	13796.6
272.20929	1554.5
273.22092	9034.4
274.22482	758.7
279.20963	985.0
280.0965	5507.4
281.22635	10954.8
282.23065	2835.4
283.20789	1445.5
283.24075	4583.6
284.24814	927.9
285.22061	2908.6
285.25555	834.2
286.22519	831.8
287.19968	695.1
287.23666	901.1
288.20514	873.4
293.2262	907.8
295.24222	7150.8
296.24646	1132.8
297.22101	3110.5
297.25818	5113.2
299.23672	13705.4
300.23831	1250.3
301.25107	1229.5
303.2305	843.8
304.23584	865.2
307.24069	2949.6
311.23727	1166.7
311.27255	1602.9
312.2515	767.8
313.25293	3057.2
321.25629	1070.8
323.27316	4110.3
325.2522	2321.5
329.28439	3769.9
341.28381	1355.4
351.30334	1201.9
353.32007	3382.0
357.16708	965.5
363.263	1031.3
363.3046	16348.1
364.30826	4067.4
369.31494	3724.2
370.31934	1580.0
375.1813	932.4
381.31509	67041.9
382.31802	17742.4
398.31424	34015.0
399.17142	3366.8
399.27142	1179.2
399.32568	71571.6
400.32932	20385.8
416.2442	7717.3
416.33072	16059.4
417.17639	8046.2
417.26123	60520.7
417.33713	15872.6
418.18109	2102.5
418.26041	13273.7
418.34494	2011.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BU
PEPMASS=417.336478
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0522; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BU
SCANS=912
ADDUCT=[M+H]+
EXACTMASS=416.329178411033
FORMULA=N/A
SPLASH=splash10-000t-2932000000-cc88440143499bcd6e60
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.06561	1720.3
72.08157	1366.6
76.24207	1507.4
79.05453	10683.5
79.54769	1380.7
81.07018	35276.5
83.0859	7874.8
85.06499	3992.8
85.43355	1295.6
87.64555	1242.9
91.05453	9217.0
93.06999	17773.4
95.08564	32539.1
97.0649	3608.8
97.10139	4308.6
99.08086	4260.0
104.27127	1475.9
105.07008	16702.6
107.08572	23895.5
107.83089	1426.1
109.06449	3574.8
109.10136	31264.9
111.08109	1709.4
111.11739	2399.7
113.09622	2022.8
117.07014	3373.6
119.08582	33033.3
120.08917	10248.1
121.09326	2393.0
121.10142	17758.1
123.04243	1975.4
123.08057	2324.4
123.11739	7528.9
125.09653	4941.9
127.1119	4704.2
129.07022	3001.5
131.08566	9692.9
133.06505	2662.2
133.10162	18635.6
135.08078	2690.2
135.11708	12692.0
137.05954	5154.6
137.09561	2030.0
137.13254	3327.1
143.08572	8667.9
145.10159	24291.7
147.08046	1651.2
147.11717	21721.8
149.09645	55306.9
149.10809	3430.0
149.13281	6774.1
151.0421	1449.9
151.07576	2386.4
151.11244	2693.8
155.08611	2928.3
157.10121	11652.6
159.11714	20392.7
161.09634	3450.2
161.13261	19178.1
163.11209	5121.0
163.14868	4800.7
165.0916	12749.0
169.1011	10052.3
171.11627	8129.5
173.13283	11463.2
175.09856	1577.7
175.1127	5318.1
175.14885	4865.2
177.09242	2445.9
177.16475	2492.0
183.11754	6058.9
185.13287	10176.3
187.14801	9038.6
189.12733	7050.8
189.16454	3584.2
191.18011	1463.8
191.69319	1770.8
195.1174	2540.9
197.13312	7238.1
197.88602	1636.0
199.14819	13056.9
201.16374	9239.8
203.14326	3010.3
203.17944	2651.5
211.14859	4613.0
213.16367	9316.3
215.18005	20625.8
223.14795	1819.6
225.16454	4773.5
227.18053	4323.8
229.15915	3226.8
229.19571	2786.3
231.17534	3233.1
239.18024	4311.6
241.1958	6555.4
243.17651	1937.0
243.21025	4180.1
245.18924	1621.6
251.17982	17553.0
253.19537	10221.0
255.21053	11021.9
257.19006	2534.7
259.2066	1583.1
265.19556	2089.9
269.19098	3006.8
269.22562	1968.5
271.20578	10639.0
273.22177	18249.4
279.21106	1702.4
281.22794	4122.4
283.24228	2869.5
287.20441	3477.5
287.23471	2637.4
293.22681	2221.3
295.24448	1937.5
299.23834	4340.3
307.24228	2321.5
325.25317	3905.4
343.26419	2563.2
357.28671	1880.1
361.27499	4928.8
363.30515	14662.6
381.31656	57954.3
399.32892	40318.4
417.33884	33938.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BV
PEPMASS=417.336863
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=43.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0526; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BV
SCANS=913
ADDUCT=[M+H]+
EXACTMASS=416.32956292
FORMULA=N/A
SPLASH=splash10-00ls-1964200000-a970f4fa03f961d7c2dd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05446	79.0
81.06847	204.0
83.08675	25.0
85.00989	20.0
85.02554	26.0
87.02493	30.0
91.05268	37.0
92.05727	29.0
93.06881	122.0
95.0863	244.0
95.59493	47.0
95.63908	16.0
96.09093	46.0
105.04442	21.0
105.06931	111.0
107.08464	188.0
109.06089	34.0
109.10121	181.0
115.05002	54.0
119.0855	238.0
120.09054	96.0
121.1004	193.0
122.10225	40.0
122.74819	14.0
123.07785	68.0
123.11668	102.0
125.09392	12.0
126.09505	45.0
127.11034	35.0
128.05997	32.0
129.07469	28.0
130.06465	77.0
131.08368	73.0
132.10088	35.0
133.10181	304.0
134.09868	45.0
135.11667	108.0
136.12531	37.0
137.13441	74.0
138.61058	41.0
140.11708	23.0
141.06693	33.0
141.08961	41.0
143.08089	30.0
144.09579	33.0
145.10197	171.0
147.07973	24.0
147.11703	174.0
148.12135	32.0
149.13318	98.0
156.11066	27.0
157.06546	44.0
157.10007	114.0
158.10684	36.0
159.11517	193.0
160.12219	34.0
161.134	91.0
162.13768	40.0
163.15082	27.0
165.09048	33.0
165.12332	28.0
167.13028	30.0
171.11496	62.0
172.11987	48.0
173.13124	104.0
175.11116	48.0
175.14767	131.0
176.15085	65.0
178.1743	29.0
183.11613	38.0
185.10402	33.0
185.13469	13.0
187.14807	75.0
188.0686	29.0
188.14871	23.0
189.13196	50.0
190.12189	32.0
191.14467	16.0
193.10475	16.0
193.15764	23.0
196.12173	46.0
196.36861	39.0
197.12497	39.0
199.12529	27.0
199.14832	57.0
200.15327	33.0
201.16313	101.0
203.14134	27.0
203.18008	27.0
205.0386	29.0
209.13135	80.0
210.09262	35.0
210.13564	31.0
211.13927	35.0
212.15356	69.0
213.16348	207.0
214.1236	29.0
215.17105	52.0
217.18657	44.0
218.19092	28.0
219.08539	40.0
219.17435	89.0
221.18417	49.0
225.16859	40.0
227.14198	21.0
227.17784	117.0
229.15762	53.0
230.20009	21.0
232.05405	21.0
233.18979	27.0
233.2281	31.0
235.16904	31.0
237.1315	21.0
237.18365	34.0
238.17227	33.0
239.17264	77.0
240.12576	24.0
241.19225	58.0
243.1712	25.0
243.20331	31.0
245.18797	121.0
249.15959	12.0
249.18721	31.0
251.18056	14.0
252.17458	27.0
253.18605	68.0
254.19392	69.0
255.09703	43.0
255.20793	148.0
258.19177	27.0
259.20734	69.0
261.18262	23.0
261.21649	37.0
263.20685	29.0
265.15793	43.0
265.20877	39.0
267.16968	31.0
267.21014	59.0
268.10223	21.0
271.20483	133.0
272.20374	18.0
273.19052	43.0
273.22549	91.0
275.19608	26.0
276.18091	34.0
277.22198	35.0
281.22736	37.0
283.24039	81.0
285.22507	36.0
286.21762	21.0
287.13123	29.0
287.19653	21.0
288.10382	21.0
289.14731	33.0
289.23026	57.0
294.03915	25.0
295.20767	33.0
297.22101	40.0
299.20239	32.0
303.23975	26.0
307.23773	60.0
309.28064	24.0
312.24118	35.0
313.26694	16.0
315.26987	33.0
317.14917	26.0
323.27032	26.0
325.24884	37.0
327.24692	20.0
337.2366	39.0
339.25592	21.0
339.50439	19.0
343.26508	32.0
344.25452	40.0
345.13797	21.0
348.41794	29.0
355.28979	36.0
357.28363	20.0
363.27573	34.0
363.3075	81.0
364.32056	38.0
373.32004	44.0
376.91409	11.0
379.25339	25.0
379.29678	122.0
380.29712	21.0
381.23044	21.0
381.31729	489.0
382.14746	19.0
382.31696	127.0
382.76202	19.0
382.98166	19.0
383.32907	47.0
385.25308	18.0
385.35648	26.0
389.1756	39.0
397.30954	241.0
397.46667	53.0
398.30969	36.0
399.32516	431.0
400.32828	119.0
402.34683	26.0
415.31741	353.0
415.35486	42.0
416.23495	35.0
416.3226	102.0
416.73962	21.0
417.17276	27.0
417.26321	26.0
417.33508	181.0
418.33563	100.0
419.13327	21.0
419.29239	30.0
419.34402	32.0
419.76837	43.0
428.24765	25.0
598.21014	26.0
636.29657	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BW
PEPMASS=417.339111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0548; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BW
SCANS=914
ADDUCT=[M+H]+
EXACTMASS=416.331811328125
FORMULA=N/A
SPLASH=splash10-014l-4950300000-fd7625dd958869f65ab4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0551	4708.3
57.03423	1667.4
59.52908	810.1
65.03578	1046.0
67.05508	6779.9
69.07017	12808.7
69.95239	1046.5
70.06593	5129.1
70.07397	913.9
71.04984	4622.8
72.08133	2314.8
79.05494	5423.4
80.4181	935.6
81.06569	2508.2
81.07	42338.5
82.0739	2513.3
83.08632	5253.9
84.08141	1565.4
85.06548	4208.4
86.06057	1314.2
86.09747	7297.8
87.04449	1305.2
89.0858	986.3
91.05521	5028.0
93.06997	8978.7
95.04983	2030.1
95.08553	17498.8
97.06586	4486.7
97.10214	1901.6
99.08039	37372.8
100.0844	1451.8
101.06072	1420.9
102.05589	1674.4
105.07101	6510.1
107.05	2171.9
107.08675	14620.1
109.06607	5722.9
109.10125	21108.1
111.08117	4549.3
113.06105	1153.1
113.09747	6616.0
116.07133	1795.8
117.07089	2260.8
119.08708	7586.2
120.08221	6661.0
121.06561	1267.2
121.1027	13159.8
123.08058	8059.6
123.11848	6993.7
123.27024	1107.0
124.07679	2070.1
125.06056	1298.6
125.09769	4975.0
126.02357	12913.0
126.09296	2375.0
127.11186	19708.7
128.11626	1431.0
129.05583	1390.0
130.06612	1273.8
131.07869	1448.2
131.08749	7478.3
132.06738	6030.2
133.10289	13778.5
135.08229	4902.3
135.11722	10590.2
137.06128	1546.5
137.09778	2148.5
139.07713	1376.5
143.07222	1320.9
143.08716	2369.6
143.10847	1394.4
145.06625	1340.6
145.08809	1793.1
145.09041	1965.2
145.10149	13354.9
147.11708	14802.5
149.09807	6535.0
149.13455	7518.7
151.0773	1812.3
151.11337	2187.3
153.09253	2170.0
153.12903	1972.9
155.08723	1625.6
157.09018	1741.7
157.1032	7252.7
159.08173	1564.8
159.11909	12324.6
161.09764	2496.2
161.13461	5265.5
163.11366	4907.0
163.14955	2036.1
166.08728	3568.5
167.07208	3933.9
171.08272	1444.0
171.1188	6154.0
173.12126	1602.8
173.13486	7740.0
175.07794	1876.7
175.15063	2569.1
177.12918	1887.8
179.10991	2166.4
180.10455	9768.1
183.11916	2358.0
185.13553	6179.4
187.15065	4399.7
189.09302	1810.9
189.12975	1596.8
191.11006	1475.5
195.12003	1344.4
197.13522	1698.6
199.15103	6687.6
201.16634	4405.5
203.14531	1723.4
207.104	1515.6
211.15123	1797.2
213.16705	4897.6
215.18312	5395.1
225.1662	1599.6
227.18268	2064.6
228.04936	2417.6
229.19743	2370.0
235.12515	1238.0
239.18254	5381.0
253.19563	11865.5
255.21068	18198.2
256.21637	2579.0
257.1933	2115.9
258.94836	1343.6
269.19269	1615.0
271.20514	21820.0
272.21298	5198.5
273.19315	1421.8
273.22052	8018.2
275.20502	6506.6
281.1774	1523.9
281.22879	2355.1
283.21161	1490.5
283.24515	4943.2
289.22083	7439.1
291.19955	4346.2
292.11963	4939.1
294.13538	79356.1
295.13971	17175.3
301.22122	2452.0
301.2562	5642.7
307.24451	2199.9
319.23145	1829.6
325.25583	1758.5
363.31235	1389.6
381.32047	7140.4
383.23022	1671.0
399.32953	3303.4
400.22064	1914.2
400.33017	2015.8
401.3129	5018.7
416.32294	1692.9
417.33643	80262.7
418.21268	22491.4
418.3399	28117.9
419.2272	5555.6
419.34845	2086.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BX
PEPMASS=417.337677
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.9334
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0534; sirius atomic difference: -2C, 6H, 4N; buddy atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BX
SCANS=915
ADDUCT=[M+H]+
EXACTMASS=416.330377
FORMULA=N/A
SPLASH=splash10-06r2-0961000000-851213f795b1aac2dbcd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
72.63936	77.0
79.05257	107.0
81.07049	174.0
93.07198	277.0
95.08532	281.0
105.07065	349.0
107.0585	80.0
107.08699	443.0
109.10334	568.0
110.1056	119.0
111.11127	83.0
119.08817	159.0
121.08555	121.0
121.10648	347.0
122.08633	80.0
123.08015	96.0
123.11769	273.0
127.07741	95.0
129.01079	80.0
129.0699	322.0
131.06332	98.0
131.08615	319.0
133.07974	77.0
133.10132	405.0
134.11464	80.0
135.04211	124.0
135.08504	190.0
135.11853	542.0
141.1003	88.0
143.08636	241.0
145.10196	777.0
146.1003	100.0
147.11716	1328.0
148.11937	121.0
149.09325	233.0
149.13383	566.0
152.00459	78.0
155.08569	273.0
156.0916	90.0
157.10173	234.0
159.11967	767.0
160.11996	183.0
161.13576	1271.0
162.13997	112.0
163.11662	127.0
163.14639	414.0
164.11247	90.0
165.12875	101.0
169.10275	424.0
170.10495	287.0
171.12048	280.0
173.13304	392.0
174.13716	92.0
175.09502	99.0
175.12181	119.0
175.14902	269.0
177.131	210.0
181.10245	137.0
183.1171	597.0
185.13396	391.0
186.13857	107.0
187.14755	252.0
188.14992	84.0
189.12743	198.0
189.16174	363.0
191.1073	88.0
191.14075	113.0
195.11517	171.0
195.13692	87.0
196.12471	137.0
197.13261	424.0
198.13356	160.0
199.15042	597.0
200.1488	142.0
201.16454	409.0
203.14656	229.0
203.17972	126.0
205.10851	106.0
205.16283	87.0
206.15953	110.0
209.1342	342.0
210.13069	113.0
210.16116	82.0
211.14975	1235.0
212.1544	192.0
213.16469	342.0
215.1405	80.0
215.17996	655.0
216.18352	159.0
219.17937	140.0
222.15666	82.0
225.16289	219.0
226.16962	115.0
227.18379	348.0
229.15952	126.0
229.19107	118.0
233.18848	204.0
237.16142	124.0
239.19115	138.0
240.1942	131.0
241.19402	355.0
242.1983	79.0
243.17439	177.0
243.20876	85.0
247.19734	142.0
249.1881	90.0
251.18239	513.0
252.18895	118.0
253.19379	367.0
254.19844	133.0
254.25244	88.0
255.21066	687.0
257.19247	93.0
259.20847	112.0
261.18423	141.0
265.19666	97.0
266.19562	116.0
267.21332	89.0
269.19559	108.0
269.22867	84.0
271.20724	257.0
271.23972	81.0
272.21948	129.0
273.22012	528.0
274.23163	83.0
281.22708	198.0
283.24249	263.0
284.24164	82.0
287.19958	107.0
287.23944	130.0
288.2095	98.0
289.21796	146.0
295.13712	104.0
297.25909	158.0
299.09796	77.0
299.23956	208.0
301.25198	79.0
307.24017	103.0
308.24628	79.0
313.2518	81.0
325.24973	161.0
327.26477	80.0
355.21399	80.0
357.27509	344.0
363.29401	141.0
381.31497	607.0
382.328	135.0
383.33252	255.0
397.31665	83.0
399.32343	209.0
400.32715	100.0
401.33786	183.0
415.27478	136.0
417.34619	102.0
420.30988	80.0
420.35611	92.0
1185.17627	91.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BY
PEPMASS=417.337893
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0536; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BY
SCANS=916
ADDUCT=[M+H]+
EXACTMASS=416.330592709727
FORMULA=N/A
SPLASH=splash10-014i-2943200000-032c7763c2a709510ccf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.02395	721.5
51.73659	737.7
53.82643	798.7
55.05502	14475.4
57.03432	1998.2
57.07058	8511.3
59.04989	1010.5
66.74495	691.4
67.0514	801.0
67.05486	23764.3
68.05822	1601.3
69.03409	7481.5
69.07054	31789.9
70.07385	1393.7
71.04974	1260.5
71.08627	3299.1
72.08149	913.6
74.0972	1026.6
76.03618	2226.5
76.03989	106657.4
77.04349	2917.3
79.05486	10205.2
81.06652	2002.3
81.07042	86800.4
82.07384	7099.5
83.04958	4108.3
83.08603	27782.7
84.08128	943.8
84.08954	1665.7
85.06533	29584.6
85.10187	1081.4
86.06858	1457.1
86.097	1310.5
87.04462	1859.6
89.06017	4315.2
91.05455	10516.0
93.06438	1442.3
93.07027	34887.2
93.07588	1477.9
94.07365	1930.8
95.0495	1141.4
95.08595	93646.3
95.09239	817.3
96.08919	6421.8
97.06513	6429.3
97.10157	15610.4
98.10482	903.0
99.04446	1557.7
99.08084	13809.2
100.08445	923.8
101.06009	1756.9
105.06307	989.8
105.07019	32974.1
106.07362	3670.4
107.04908	1365.8
107.08018	1350.6
107.08583	55367.0
107.09332	1122.6
108.08929	5021.4
109.06507	5603.3
109.09564	1735.5
109.10145	91512.9
110.10489	10433.9
111.08082	9573.5
111.11709	11471.3
112.07598	4280.8
113.05999	2054.1
113.09653	6734.9
114.05487	1014.1
115.07574	1378.0
117.07024	5006.0
119.08572	177117.7
120.08905	86718.4
120.10161	1126.3
120.36681	817.6
121.06515	3568.9
121.09312	3161.2
121.10127	60624.4
122.1048	6907.0
123.08061	5231.1
123.10828	1603.3
123.117	35545.5
124.02797	1055.5
124.12015	4331.8
125.087	1088.7
125.09622	34724.4
126.09129	4658.1
126.09961	1722.0
127.11175	22604.7
128.11487	1630.2
129.05492	1872.1
129.07005	1402.8
130.06595	1014.4
131.08551	19694.4
132.08928	2935.9
133.03381	1243.0
133.06503	2035.7
133.08606	1729.1
133.10124	41650.4
134.0676	869.1
134.10471	5226.3
135.08075	8659.2
135.11688	74609.5
136.08405	1225.6
136.12018	9426.5
137.05988	4087.4
137.09633	7005.6
137.13246	9655.4
138.06334	1134.6
138.13554	964.8
139.07515	1087.5
139.11179	5000.4
141.09076	987.9
141.12756	1027.6
143.0854	15531.0
144.06651	1519.6
144.54115	920.7
145.0891	1323.1
145.1012	67233.7
145.11292	1458.4
146.10423	8476.8
147.08055	1873.3
147.11685	44953.9
148.12012	8353.7
149.09599	11326.1
149.13254	58011.3
150.13585	11924.3
151.07541	12141.5
151.1118	21052.2
151.14813	6128.3
152.07872	1259.0
152.15221	1134.5
153.09102	1481.6
153.12692	1516.8
155.08533	4258.8
156.09044	949.1
157.07457	811.3
157.08611	6596.9
157.10123	18677.6
158.08072	27299.5
158.10361	2244.5
159.08171	4358.2
159.10356	1765.7
159.11682	54300.3
160.12025	10984.4
161.09662	8244.5
161.10817	825.8
161.13252	44061.5
162.13614	7461.9
163.07516	4114.9
163.11215	12695.5
163.14803	34682.3
164.11533	1590.6
164.15227	5942.4
165.09048	3548.9
165.1273	8844.8
165.16353	1400.7
167.06966	1587.6
167.14291	1346.2
169.08669	1661.3
169.10103	31409.4
169.12204	9400.3
169.61911	817.3
170.10545	3517.3
171.11682	21207.4
172.0968	8321.4
172.12006	3237.8
173.097	3613.0
173.13248	34196.0
174.13567	5791.8
175.11227	11168.8
175.14819	26672.1
176.15163	5035.5
177.09125	6025.2
177.12738	27040.6
177.16325	11368.2
178.13054	3462.5
178.16743	3359.2
178.61931	776.2
179.10751	942.9
179.14296	5003.4
181.10097	1682.8
181.12206	1632.4
183.11671	15632.2
184.12056	1937.5
185.13284	19468.8
185.14926	1501.8
186.1127	3691.2
186.13603	1958.6
187.11206	5877.8
187.14839	26346.3
188.15161	8601.5
189.12778	8337.9
189.16386	24689.6
190.16658	6747.4
191.10672	23241.7
191.14276	17810.0
191.17953	4751.0
192.1106	3371.8
192.1465	3139.2
193.12274	931.4
193.1581	3833.0
193.85564	822.2
195.11684	6818.9
197.13275	14152.9
198.11298	1734.8
198.13647	1647.5
199.11368	1623.0
199.14822	25487.2
200.12845	1501.8
200.15193	5104.7
201.12761	3569.4
201.1638	28221.4
202.16795	8078.5
203.14349	6782.3
203.17935	24593.2
204.14583	1207.1
204.18251	6488.0
205.12329	1827.0
205.15793	10894.3
205.19484	3153.3
207.13737	4255.7
207.17387	1650.8
209.13312	7755.9
209.14984	873.0
210.13641	1059.5
211.14822	13880.1
212.12839	3421.5
212.14989	2243.9
213.13052	1373.0
213.16382	29937.9
214.14592	1130.2
214.16714	5500.8
215.14323	7363.3
215.15855	1701.9
215.17947	92866.0
215.19543	1343.3
216.18279	20748.3
217.12248	1139.6
217.15858	14661.2
217.19478	14719.4
218.19807	3373.6
219.1376	1135.3
219.17435	12625.6
221.15335	936.9
221.18947	4380.9
223.14825	10381.6
223.16847	1473.5
224.15189	1476.8
224.1725	901.1
225.16389	23858.8
226.14337	7849.6
226.16779	3629.1
227.14442	1538.7
227.17949	25861.5
228.18239	5876.9
229.15907	12268.9
229.19484	11101.8
230.16113	1380.7
230.19894	4558.0
231.17436	15388.6
231.20999	5127.3
232.17735	1585.2
233.15286	2026.1
233.19002	8778.6
234.19226	1179.8
235.16911	4816.0
237.16376	4265.8
238.14403	3750.0
239.17931	12983.8
240.15901	8421.5
240.18253	3740.0
241.15887	3898.2
241.19467	17596.0
242.19911	4958.7
243.17377	9354.9
243.21049	8368.1
244.17805	1136.9
244.21399	3269.9
245.19016	10238.9
245.22652	3992.5
246.19189	1103.5
247.16866	4786.0
247.20723	1308.6
248.17236	1087.8
249.18509	1675.2
251.17947	65902.1
252.15877	9473.8
252.18306	11538.0
253.16643	2331.5
253.19449	27138.2
254.17476	4202.8
254.19872	5226.9
255.17612	1370.7
255.21074	29443.9
256.18665	1144.2
256.21335	9420.8
257.19012	6004.9
257.22589	1936.9
258.22943	1579.1
259.20444	4174.8
261.18488	5121.8
262.18869	3240.4
265.19586	7417.4
266.17493	7561.1
266.19925	1158.4
267.18048	1308.0
267.21042	10133.4
268.18948	3376.5
268.2149	1509.5
269.18958	18669.2
269.22607	6297.7
270.1925	3095.8
271.2059	20208.9
272.2084	3886.8
273.22113	27167.8
274.22479	3525.3
275.20004	1964.6
276.20572	1077.4
279.21088	6184.4
280.19028	4868.1
280.21762	1235.6
281.19809	1422.4
281.22672	20341.2
282.23041	2090.1
283.20956	1977.1
283.24133	6621.4
284.24478	3706.2
285.22012	4791.4
285.2504	1074.4
286.22336	1809.5
287.19998	10633.9
287.23557	3371.6
288.203	3513.8
289.21735	5771.2
290.21957	1196.6
292.11725	5951.4
293.22583	4579.6
294.20447	5861.7
295.21143	1624.9
295.24185	6017.0
297.22128	4928.1
297.25378	2304.9
298.22305	1184.1
299.23633	19790.3
299.27237	3856.4
300.23975	3911.8
300.27408	1435.0
301.21906	865.5
301.25165	3665.4
303.23059	1942.3
306.20676	6861.7
307.21063	1141.8
307.24402	5723.5
308.21918	1922.3
309.25797	1117.3
311.23654	3157.1
313.25156	5141.9
313.28613	1043.2
314.25674	960.1
315.22885	1000.7
320.22339	6933.2
321.2587	6214.4
323.27307	76496.4
324.27695	27069.8
324.89133	1066.2
325.24939	7465.6
325.28439	1790.4
326.25632	1502.2
327.26764	1129.4
331.33987	920.7
334.2406	949.8
337.28796	1054.7
339.26761	7454.7
339.30334	1406.4
340.27023	1692.2
341.28384	82435.9
341.31509	1307.7
342.28696	25032.9
343.29135	1786.4
353.24619	1410.6
353.28336	1883.9
353.32114	3148.3
354.28644	1345.3
357.20447	2973.0
357.27734	4078.2
358.19345	1210.7
363.26917	3407.1
363.30472	49231.8
363.35077	1490.4
364.2681	1155.1
364.30817	12738.7
371.25729	5470.4
373.13419	1329.4
380.30377	1919.7
381.31583	138318.1
382.31927	41577.3
391.14594	1020.4
398.31448	13594.9
399.24969	3121.8
399.32687	95693.9
400.33118	23556.2
416.20184	8279.5
416.31598	175104.3
417.21695	23357.7
417.26495	8879.0
417.336	161273.8
418.21628	6569.5
418.26462	3735.7
418.33948	42077.8
440.93793	892.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002BZ
PEPMASS=417.337921
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0536; buddy atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002BZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002BZ
SCANS=917
ADDUCT=[M+H]+
EXACTMASS=416.330621142578
FORMULA=N/A
SPLASH=splash10-003s-4953100000-f79b683e40e3ea6b93a3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03942	1215.6
54.54678	899.4
55.01867	1633.5
55.055	15293.8
56.05835	1182.6
56.96568	3344.8
57.03426	1845.4
57.07064	7387.2
59.04986	1500.7
67.05125	694.1
67.05206	664.4
67.05492	31537.0
67.05858	1187.0
68.05818	1699.7
69.03421	3660.1
69.06696	1582.4
69.07055	31584.2
70.07398	3525.9
70.19601	4354.4
71.04977	8893.5
71.08631	3673.8
72.05293	1317.8
72.08118	740.1
73.06564	691.5
76.03992	226590.3
77.03937	1022.1
77.04326	5153.0
78.04436	2103.6
79.05473	16879.3
81.06684	2114.0
81.07043	93181.9
82.07372	9924.9
83.04968	7942.4
83.08607	27718.9
84.08951	1978.7
85.02882	3212.4
85.0611	1056.6
85.06531	55724.9
85.10152	1468.6
86.06866	3472.9
86.09701	1593.3
87.04458	1784.4
91.05459	13103.5
92.05798	961.7
93.07036	45388.9
94.07378	5329.2
95.04966	3871.2
95.07693	1043.0
95.07983	1351.2
95.08598	88381.9
95.09225	1883.7
95.48185	904.3
96.08923	9853.9
97.06532	13922.8
97.10165	15134.1
98.06865	1044.9
98.10493	1365.8
99.04461	4111.9
99.08105	14202.5
101.06018	6523.0
105.07024	39894.4
106.07376	5306.0
107.04961	1661.8
107.08026	921.5
107.08588	68034.8
107.09335	1619.1
108.08266	1064.7
108.08912	7467.7
109.06476	6397.0
109.09509	1419.9
109.10152	83323.0
110.10494	8583.5
111.0809	10309.6
111.11747	6269.8
112.07656	1092.5
113.05996	3501.7
113.09651	6787.2
115.0395	896.2
115.07564	7862.4
117.06992	8349.9
119.08575	41990.9
120.08177	1358.7
120.08908	7164.7
121.06556	1485.1
121.10139	55640.2
122.10477	8407.7
123.08084	7273.3
123.11697	27599.8
124.07576	1998.7
124.12055	4160.8
125.05995	1452.3
125.08374	1636.1
125.09633	18782.9
126.09178	3591.0
127.07575	1415.9
127.11192	11173.5
129.05501	1401.1
129.07021	5174.9
129.09093	1139.0
130.05736	1849.2
130.06528	155619.1
131.07039	1849.5
131.08566	27411.0
132.08926	4039.2
133.06592	969.3
133.1013	47102.8
134.10471	9671.7
135.08101	5655.8
135.10664	2124.1
135.11694	63243.4
136.12035	11754.0
137.06009	4928.0
137.09589	6552.1
137.13263	8200.1
138.13599	1481.6
139.07527	1121.6
139.11188	5344.8
141.07025	1409.6
141.0912	4793.3
141.12718	818.4
143.08559	11381.6
143.10635	8383.4
145.10127	56941.0
146.10478	11009.7
147.08049	1973.9
147.10526	2087.0
147.11688	54708.2
148.12025	10591.3
149.09619	19571.8
149.12099	1935.8
149.1326	45046.9
150.10028	4886.0
150.13629	5438.9
151.07526	15713.9
151.11192	7935.2
151.14853	3647.7
152.0699	1689.3
152.11562	1234.2
153.05508	1093.1
153.0914	1115.2
153.12779	1329.7
155.08578	1903.4
157.10135	21096.0
158.08131	7417.4
158.10445	1983.2
159.08179	3658.9
159.1037	3487.4
159.11687	63789.5
160.08543	977.3
160.12019	14997.1
161.08418	821.7
161.09669	4868.2
161.13257	58980.8
162.09167	987.9
162.11349	1181.1
162.13579	14661.0
163.11154	8589.3
163.14819	23967.9
164.11536	1298.2
164.15189	5707.8
165.09113	17846.1
165.12741	6611.6
165.16389	1349.7
166.08588	1419.6
166.13155	1482.2
167.0706	1460.9
167.10765	3744.9
167.14317	997.6
168.10135	957.8
169.10074	6996.9
170.10663	1137.6
171.1171	22625.9
172.09776	1650.5
172.1201	5913.5
173.09778	3416.2
173.11761	1174.0
173.13268	36576.0
174.13611	8576.6
175.11224	5227.0
175.14828	32471.9
176.11578	1206.8
176.15128	7682.3
177.05531	2005.6
177.09103	4177.9
177.12773	14891.1
177.16376	10610.7
178.13086	3166.1
178.16708	1433.0
179.10686	1124.4
179.1434	3521.7
180.10226	4285.6
181.10214	1519.3
181.12244	2003.7
181.15918	971.0
183.11717	9705.8
184.12051	1798.7
185.09651	1046.6
185.13277	21227.6
186.13605	6119.2
186.77492	820.7
187.11269	3673.1
187.14822	35379.5
188.15152	9239.2
189.09065	1943.3
189.12793	4455.4
189.16405	24898.3
190.09439	923.5
190.13121	1011.4
190.16763	5107.8
191.10696	9925.5
191.14392	8265.6
191.18008	1486.7
192.14813	824.9
193.12291	1067.7
193.15898	1268.5
195.11816	3974.4
195.13872	3809.3
197.08083	1233.7
197.09717	1295.2
197.1328	10051.4
198.11479	920.5
198.13699	3779.4
199.112	1891.3
199.14836	30018.0
199.16582	1637.3
200.15164	8232.9
201.12772	1593.2
201.16408	37620.1
202.16682	10697.7
203.10612	1875.3
203.14359	4808.4
203.18007	15001.4
204.10988	1042.5
204.18346	5075.6
205.12321	5321.9
205.15894	8323.7
207.13776	1359.3
207.17435	1614.7
209.13322	3446.8
210.13608	958.6
211.14828	8879.9
212.15193	3782.8
213.13062	3202.4
213.16399	52223.6
213.19516	1042.7
214.16753	15779.6
215.10822	1198.6
215.14407	3833.1
215.17949	35156.8
216.18283	10594.4
217.15907	6910.3
217.19559	8548.3
218.19722	1075.6
219.1396	1786.9
219.17513	5442.3
221.13347	1575.5
221.15385	3840.1
221.19019	1237.8
222.15514	1118.8
223.14871	3296.6
223.17017	3168.2
225.16426	10170.6
226.14452	3626.8
226.16661	1962.8
227.14394	3422.1
227.17964	41091.6
228.18279	11099.4
229.13445	21143.2
229.15921	5452.7
229.19507	21626.5
230.16295	1469.4
230.19803	6338.5
231.17503	7747.4
231.21111	1649.5
232.17818	1731.0
233.19035	5690.3
235.1702	2996.0
236.17256	1242.3
237.16367	1802.4
239.14531	1084.3
239.17987	7918.8
240.15909	3441.8
240.18355	3421.4
241.15857	1787.8
241.1684	931.6
241.19527	28277.8
242.19928	5855.8
243.1394	1207.9
243.17494	2010.0
243.21071	10528.4
245.15405	1365.4
245.19055	6917.9
245.22701	1326.3
246.19365	1677.0
247.16971	3619.7
247.20526	2062.7
249.18579	1900.6
250.18843	1240.5
251.1799	4046.3
252.15987	4881.7
252.18373	1935.1
253.16235	2879.7
253.19498	32230.8
254.17654	1568.9
254.19943	11758.1
255.17813	2174.4
255.21071	41817.8
256.21463	15988.3
257.15247	1162.7
257.19089	4798.8
257.22583	7352.0
258.23093	1675.8
259.16937	1091.1
259.20667	5935.5
261.1857	1848.7
263.20532	927.9
265.19559	1934.6
266.17371	1700.8
267.18167	1299.4
267.21017	12729.2
268.21524	1512.8
269.19131	5345.5
269.2272	7847.1
270.19583	1202.4
270.23029	1953.9
271.14371	5816.5
271.17642	1565.2
271.20551	14680.4
271.23456	1357.0
272.20944	15024.9
273.18646	4217.3
273.22159	14952.4
274.19162	1062.5
274.2251	5237.8
275.2019	1822.6
276.13382	3598.0
281.19522	1948.5
281.22595	17670.1
282.2308	3684.3
282.28152	1088.1
283.17001	1000.5
283.21237	1112.5
283.24191	6741.3
284.24683	3336.3
285.12415	945.5
285.18939	1630.5
285.22281	5119.7
285.25366	1186.8
286.18521	1856.6
287.13901	1175.4
287.2027	1961.1
287.23874	4911.6
289.12625	2385.0
289.15466	121395.7
289.21802	1901.9
290.21814	1346.9
291.23248	3432.1
292.11798	12242.6
293.12067	1864.9
293.18994	1708.8
293.22403	1110.0
294.13675	8200.5
295.21194	983.1
295.24316	4601.5
296.21432	895.6
296.24646	1304.3
297.1846	969.1
297.25708	3769.8
298.25995	1166.8
299.20255	1798.0
299.23709	6875.6
299.26794	1129.3
300.2402	1442.1
301.15442	33484.3
301.21805	3286.8
301.25415	3264.5
302.22028	1786.7
302.25641	1597.5
303.23297	4212.8
306.20517	1225.7
307.24423	5447.7
307.33429	858.5
308.24695	1489.3
309.25949	3186.9
309.41885	929.9
311.20462	1133.7
313.25409	909.5
315.19879	1132.2
315.23358	1197.6
317.24857	3886.3
321.25833	1162.5
322.26205	3314.2
323.2731	81274.4
324.2764	23301.1
325.21661	1923.4
325.25262	5774.7
325.28497	1287.6
326.25684	1274.4
328.23645	901.3
339.16522	4457.9
339.26978	2786.6
340.27264	1106.6
341.28369	55505.6
342.2486	1588.6
342.28702	14414.2
343.26227	1830.6
344.26685	907.0
353.24728	2971.0
353.28479	1880.8
353.32233	1586.0
354.24863	1465.2
355.26291	1162.6
357.17352	11002.4
357.28009	4624.7
358.17975	1071.4
362.25513	1322.1
363.23285	2685.9
363.26794	1655.5
363.30545	22525.3
364.27087	1195.1
364.31055	5517.2
371.25748	1109.5
375.1824	9328.5
376.18558	1013.2
380.26367	1926.8
380.30515	6970.3
381.20755	1106.1
381.23898	3732.5
381.28064	5675.6
381.3165	105573.5
382.28012	2032.6
382.31998	27903.6
398.26834	1442.2
398.31503	39434.6
399.17844	3199.6
399.21561	1634.8
399.3277	109835.5
400.33185	27039.7
416.20551	9389.0
416.31824	100062.6
417.22186	78506.2
417.33423	43000.5
418.21695	28011.0
418.30588	1556.7
418.34	10978.2
419.24139	3703.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002C0
PEPMASS=417.338271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.054; buddy atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002C0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002C0
SCANS=918
ADDUCT=[M+H]+
EXACTMASS=416.330970974844
FORMULA=N/A
SPLASH=splash10-05nb-3953100000-b53fdec1143897700c1f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.72937	587.1
55.05495	5681.6
57.07066	1544.4
59.04989	758.6
67.05493	8425.8
69.0343	718.4
69.0705	7530.6
70.06586	2389.3
71.0499	1336.6
72.08149	3783.4
73.02907	1095.7
79.0547	5884.6
81.03395	961.7
81.07039	18431.0
82.07358	664.5
83.04971	4843.6
83.08611	9127.6
84.08129	723.6
85.06528	3838.8
86.09694	4500.3
86.23238	627.2
89.06024	9108.1
90.06357	796.3
90.97649	611.8
91.05476	3519.9
93.07038	11451.8
95.08593	21910.9
97.06501	3107.9
97.10177	4998.5
99.08096	3196.8
101.06001	8710.3
105.07013	8151.5
107.0858	21699.0
108.08902	2565.4
109.06483	877.1
109.10144	31389.8
109.10908	1002.8
110.10482	2839.8
111.08086	1077.9
111.11738	858.5
112.11217	1262.2
112.85233	551.1
113.09583	578.4
115.07569	4196.6
116.07075	732.8
117.0698	1478.0
118.08645	2689.9
119.0857	9311.4
120.08091	2854.1
120.089	887.7
121.10115	13668.4
122.02694	2536.1
122.10485	1459.6
123.11723	7291.7
125.09632	5226.5
126.09138	7273.0
126.09969	1347.1
127.11167	10110.4
129.09117	1520.6
131.07018	682.8
131.08554	4805.0
132.01137	1547.0
132.08977	631.4
132.10126	665.3
133.08598	4346.3
133.10127	12681.4
133.11047	1087.9
134.08936	1315.5
134.10464	1456.4
135.11697	12738.7
136.12061	965.2
136.96021	666.3
137.09612	887.2
137.1324	949.9
140.06825	4376.7
141.09103	1415.5
143.08609	2515.5
143.1069	2745.9
144.08389	793.4
145.10117	17813.1
146.10504	2343.1
147.11684	15027.2
148.12044	2565.4
149.09637	1149.0
149.13257	10592.1
150.13577	1517.3
151.11143	3353.3
153.12785	734.9
157.10098	4284.6
158.10536	735.9
159.11673	22453.2
160.12106	1423.0
161.13254	14795.6
162.1357	2609.7
163.11108	811.5
163.14792	3769.6
165.12727	1199.1
166.08636	1284.0
168.10187	976.5
170.09959	8301.5
171.1041	960.8
171.11673	6927.1
173.13254	9817.7
174.13576	1115.4
175.14807	8782.6
177.1124	719.5
177.12747	1347.8
177.16377	957.3
179.14294	820.7
180.1019	968.7
183.11743	1373.6
184.11903	826.6
185.13199	4810.6
186.13568	1303.6
187.14792	8188.7
188.15247	882.8
189.16391	3847.3
191.18024	828.2
197.132	4133.1
199.14822	8417.8
200.15198	1603.5
201.16362	9932.8
203.17947	3409.9
205.15955	1054.0
211.14783	2984.4
213.16365	8505.3
214.16701	853.0
215.17947	7927.8
216.1053	35848.2
216.18364	990.3
217.10843	6582.1
217.15887	1275.1
218.08055	835.6
218.1001	1250.0
219.17412	2628.2
225.16365	2747.7
227.17918	7516.0
228.18248	1168.0
229.19527	3044.6
230.12144	4959.3
231.17381	4296.0
232.09671	844.7
232.17767	880.9
233.18959	847.8
237.16391	935.5
239.17847	1092.4
241.19519	4534.1
242.12068	6330.7
243.21057	820.9
251.17931	1446.0
253.19519	8912.4
254.19896	1508.7
255.2108	12991.6
256.21436	2731.5
256.99796	751.1
257.18835	1049.9
257.22571	1161.1
259.17886	788.0
261.22055	956.5
265.19489	919.3
269.18991	1195.7
269.22635	3963.5
271.20523	7510.8
272.20819	1200.4
273.22104	11757.6
274.22464	1582.5
279.20834	713.0
281.22537	4010.9
283.24164	3543.0
284.2496	722.5
285.22375	1150.1
285.25613	695.0
287.23633	7345.2
288.12604	5835.5
288.24152	895.8
289.12881	791.7
291.13388	833.5
292.11679	9361.9
293.12173	1540.4
293.18985	1118.3
295.24139	4025.1
299.23697	4122.8
302.14178	1073.1
305.24606	1180.0
307.24216	1380.0
309.25635	991.2
313.25034	1399.8
325.25311	1143.6
363.26627	891.0
363.30408	6380.1
364.30835	1334.5
371.21289	3157.8
380.30194	3323.3
381.31601	39099.2
382.31842	12222.6
391.20227	868.5
398.31503	4488.3
399.21448	2903.2
399.32617	50728.3
400.32996	14020.6
416.24774	7806.2
416.3161	5246.4
417.21744	13624.2
417.33722	21916.0
418.21634	2707.9
418.26572	1052.0
418.34253	5086.1
419.24219	1220.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002C1
PEPMASS=417.33844
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.9335
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0541; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002C1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002C1
SCANS=919
ADDUCT=[M+H]+
EXACTMASS=416.33113994
FORMULA=N/A
SPLASH=splash10-06r2-0972000000-d78117809290bfb77353
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.04304	89.0
91.05637	85.0
95.08502	134.0
105.06934	190.0
107.08539	623.0
109.10166	515.0
110.10776	103.0
111.07999	121.0
119.07951	121.0
121.10049	472.0
123.04465	98.0
125.09699	170.0
127.57976	77.0
128.06113	77.0
129.07031	278.0
131.08792	147.0
133.06255	100.0
133.10112	355.0
135.11501	287.0
136.12071	155.0
138.14122	83.0
141.00082	94.0
142.07309	77.0
143.08533	305.0
145.10071	670.0
146.10583	181.0
147.11662	699.0
148.12419	143.0
149.09232	248.0
149.13138	226.0
155.08463	227.0
157.1011	141.0
158.10577	116.0
159.0491	78.0
159.11726	327.0
161.10077	158.0
161.13055	560.0
163.11111	148.0
163.14934	111.0
165.12654	216.0
167.04541	95.0
169.10098	353.0
170.10271	112.0
171.11945	210.0
173.13542	365.0
175.1088	102.0
175.1478	226.0
177.05193	78.0
177.13023	157.0
178.07553	96.0
179.14404	86.0
181.10301	104.0
183.11656	412.0
184.1214	82.0
185.13007	193.0
187.15305	290.0
189.13062	97.0
189.16362	108.0
190.17032	86.0
191.13977	192.0
191.17993	82.0
192.14494	128.0
195.11682	312.0
196.07533	88.0
196.12579	310.0
197.13406	288.0
198.97926	83.0
199.14728	573.0
200.15382	96.0
201.16728	257.0
203.14981	91.0
203.1857	152.0
205.16002	98.0
205.19589	122.0
209.13341	575.0
210.12538	85.0
211.1481	1164.0
212.15416	272.0
213.12466	142.0
213.16682	327.0
214.16689	78.0
215.18036	351.0
218.16371	111.0
219.13791	95.0
219.17407	107.0
221.18848	102.0
223.15211	225.0
227.18471	208.0
229.16249	112.0
229.19267	200.0
231.16689	182.0
232.83432	83.0
233.17078	137.0
236.16545	81.0
239.18028	247.0
241.20059	231.0
245.22791	89.0
251.18228	226.0
252.18503	350.0
253.19576	619.0
255.13068	78.0
255.21227	296.0
255.25237	89.0
256.21356	160.0
257.2034	100.0
258.19183	79.0
258.246	79.0
261.22403	103.0
264.14383	114.0
265.16455	135.0
265.19675	270.0
267.21097	202.0
269.1907	163.0
271.20728	320.0
273.19009	118.0
273.21759	285.0
274.22501	104.0
275.22513	77.0
277.21228	83.0
279.21347	156.0
281.22858	206.0
282.23398	151.0
283.23615	221.0
285.20718	99.0
287.23242	127.0
293.23083	82.0
295.09219	117.0
295.15292	78.0
295.24866	123.0
299.23181	255.0
301.23483	89.0
301.25836	136.0
303.18164	88.0
307.24249	127.0
309.25436	86.0
311.17133	89.0
311.82718	79.0
313.26923	97.0
321.25455	109.0
321.28336	96.0
323.20364	137.0
325.25436	167.0
331.15707	109.0
339.26511	98.0
352.28204	90.0
353.33218	98.0
355.23331	98.0
357.27557	156.0
360.06906	81.0
363.30536	266.0
364.30945	138.0
381.32126	744.0
382.3269	140.0
383.28552	96.0
395.23236	77.0
399.32394	235.0
401.32343	89.0
415.30545	89.0
416.27747	92.0
417.28943	77.0
418.30014	81.0
418.3345	89.0
419.1727	96.0
453.08496	93.0
488.05963	83.0
503.32547	77.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002C2
PEPMASS=417.340424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.9335
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0561; sirius atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005465464, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5S)-5,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002C2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002C2
SCANS=920
ADDUCT=[M+H]+
EXACTMASS=416.33312358
FORMULA=N/A
SPLASH=splash10-01ot-0962000000-f197302b14c10694ee56
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.05643	239.0
93.07011	197.0
95.05148	86.0
95.08442	427.0
105.07025	334.0
107.08594	556.0
109.10334	833.0
111.11705	79.0
113.00304	82.0
119.08858	306.0
121.10165	363.0
123.1193	124.0
125.09603	217.0
129.07028	123.0
131.08708	346.0
132.08951	113.0
133.10107	412.0
134.10538	187.0
135.07886	96.0
135.11832	504.0
136.07664	85.0
136.91428	88.0
143.0519	90.0
143.08479	403.0
145.10201	1072.0
146.10753	127.0
147.11688	781.0
149.13472	593.0
151.11618	85.0
153.12541	137.0
155.08691	226.0
157.10307	385.0
158.10495	97.0
159.11839	539.0
160.12099	92.0
161.11282	81.0
161.1346	654.0
163.11006	103.0
163.14803	244.0
164.15463	87.0
165.12634	415.0
169.10118	327.0
170.10585	159.0
171.11906	239.0
173.13368	567.0
174.09357	83.0
175.11444	249.0
175.15128	570.0
177.12128	172.0
183.11819	463.0
184.12727	166.0
185.13312	240.0
187.12405	79.0
187.15114	292.0
189.12427	170.0
189.16248	291.0
191.1369	105.0
195.12387	156.0
196.12598	136.0
197.13234	367.0
198.13252	90.0
199.14958	511.0
201.164	436.0
203.14497	184.0
203.18358	147.0
207.14249	134.0
209.13301	309.0
210.14748	209.0
211.14893	1289.0
212.15529	280.0
213.16576	432.0
215.17816	773.0
216.18675	151.0
217.1629	143.0
217.19713	197.0
223.16505	84.0
225.1656	132.0
226.1667	113.0
227.18155	226.0
228.18442	127.0
229.19194	317.0
231.16785	150.0
233.19319	90.0
235.16048	95.0
237.16551	355.0
239.17387	98.0
239.2077	78.0
240.18916	124.0
241.19305	313.0
243.2113	80.0
251.17952	817.0
252.13152	86.0
252.18466	257.0
253.19611	497.0
254.20158	164.0
255.20937	425.0
256.21158	150.0
257.19394	96.0
257.2243	110.0
263.20123	90.0
265.19611	145.0
267.20795	138.0
271.14398	100.0
271.20929	108.0
272.20139	146.0
273.22534	193.0
279.21228	77.0
281.22952	258.0
282.22995	121.0
283.23996	275.0
285.22302	198.0
287.24057	127.0
291.2467	107.0
299.22983	159.0
303.2319	103.0
307.24371	172.0
311.22693	78.0
311.26053	98.0
313.25443	79.0
314.25699	81.0
321.26016	244.0
323.20392	117.0
325.25024	81.0
326.25888	104.0
339.27084	83.0
340.26868	113.0
351.14621	77.0
355.2226	96.0
357.28156	490.0
358.2814	187.0
363.3075	252.0
381.31119	989.0
382.3197	440.0
383.33969	94.0
397.30933	86.0
399.33633	350.0
400.33557	89.0
401.33917	120.0
415.28604	300.0
416.34662	168.0
417.2998	168.0
418.33817	148.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002C3
PEPMASS=417.34317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0589; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: -2C, 6H, 4N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002C3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002C3
SCANS=921
ADDUCT=[M+H]+
EXACTMASS=416.335870166016
FORMULA=N/A
SPLASH=splash10-05nb-3932200000-f2742c5f307c8d4af8ff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.71373	520.9
55.05501	2723.5
57.07062	3126.6
60.04512	3894.2
67.05486	3595.5
69.07047	6657.3
70.02937	608.1
70.50736	859.8
70.51065	1891.1
71.04969	1033.3
71.08624	3278.2
74.02433	1350.9
76.03983	11706.0
79.05479	2332.0
81.0704	27732.2
82.07379	1503.1
83.08596	6608.1
84.08929	621.3
85.06532	4467.8
88.03975	8754.8
89.06026	787.1
91.05457	1147.5
93.07037	5791.9
95.08595	18629.3
95.93657	685.8
96.08917	1456.8
97.06537	1006.7
97.10165	7349.8
99.08072	5973.8
101.05994	1381.4
105.06995	5189.2
106.05017	15371.3
107.08588	10793.1
108.08927	1094.6
109.06501	906.9
109.10141	18938.4
109.10883	639.1
110.10493	2901.1
111.08056	1263.8
111.117	1542.1
113.09636	1267.6
115.07554	647.9
116.03474	6399.4
119.0856	11699.3
120.08901	3430.7
121.10132	10652.6
122.10459	3065.7
123.08041	1006.0
123.11702	7361.2
125.09642	4495.1
126.09065	734.8
127.11178	4178.1
128.11575	752.7
131.08556	4331.3
132.08827	661.7
133.10104	8428.1
134.04488	24074.8
134.10475	994.1
135.08025	1055.1
135.11694	12733.9
136.1205	1125.9
137.13243	3512.7
138.13556	883.6
139.11111	788.8
143.08553	799.0
145.06076	28395.6
145.10074	6872.6
146.10519	646.2
147.1167	10266.8
148.12006	2473.5
149.09607	3887.8
149.1326	9605.5
150.13564	1258.8
151.07532	1351.1
151.11142	2588.0
151.14798	2594.9
153.12703	846.4
157.10127	2478.7
158.08064	729.5
159.11679	8497.9
160.12047	2752.6
161.13246	9782.8
162.13554	1315.1
163.07126	3242.2
163.11172	1170.5
163.14795	5728.9
164.15221	955.4
165.09041	857.4
166.4433	655.8
169.12238	1147.6
171.11685	2509.4
173.13261	7186.3
174.13588	1153.3
175.11211	901.0
175.14838	5686.0
176.15155	974.1
177.12798	1438.3
177.16298	2595.2
179.14342	960.7
183.11601	740.2
185.13246	2560.2
187.07088	894.4
187.14825	7089.4
189.12703	904.1
189.16347	4113.8
191.1431	1098.7
191.17941	959.0
192.1817	626.3
193.15886	788.3
197.13162	859.1
199.14862	3455.7
201.16437	6164.6
202.16777	814.0
203.14302	1318.9
203.17932	3287.0
205.15948	1114.5
211.14818	1108.7
213.16441	6467.6
214.16682	1520.8
215.17949	15392.3
216.183	5219.2
217.15912	965.1
217.19478	1098.5
219.17421	1020.3
227.17987	3496.1
229.19446	4029.9
230.19952	1176.8
231.17375	3777.5
233.18892	986.8
235.06818	652.9
237.22043	3246.8
241.19458	3056.1
242.19926	796.9
243.20993	2877.4
245.19212	748.3
251.1774	928.6
253.19528	4981.4
255.21085	12467.0
256.21515	2896.8
257.22653	3313.4
259.20569	754.5
266.24786	5632.5
267.21051	1330.2
268.58978	723.7
269.22632	799.5
271.20618	6628.1
272.20947	804.2
273.22125	7364.4
274.22372	1392.3
281.22717	788.3
283.24033	3116.4
284.25916	5973.5
285.26163	1106.3
295.24152	900.4
297.25513	738.1
299.2363	1566.5
306.21048	829.0
307.24231	1258.0
312.25311	9418.7
313.25452	2449.1
323.27435	5309.1
324.27725	1336.5
325.25143	3011.4
341.28363	7435.8
342.28641	1052.1
343.26239	1488.7
353.31964	3564.6
354.32468	1137.8
357.27493	843.0
363.30399	4654.6
380.30261	1508.7
381.2753	2659.9
381.31674	15084.5
382.31848	4237.7
398.31241	4243.1
399.27692	7067.5
399.32986	15355.1
400.28604	1136.2
400.32953	3067.6
416.20444	10516.0
416.3136	19719.4
417.20978	2842.6
417.26221	7172.6
417.33728	24315.8
418.25903	1139.9
418.34192	5455.6
430.07608	855.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002C4
PEPMASS=417.344716
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0604; sirius atomic difference: 3C, 6H, 2N, -2O); spectral match to CCMSLIB00005464956, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002C4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002C4
SCANS=922
ADDUCT=[M+H]+
EXACTMASS=416.337416391415
FORMULA=N/A
SPLASH=splash10-000t-2953200000-deedbd03c0d78421dcbb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.1703	763.1
55.01883	1126.2
55.05498	12371.0
57.03432	1500.3
57.0707	4982.2
58.03772	724.9
59.04982	1003.0
60.20517	719.2
62.06083	824.8
67.05492	14151.3
69.03417	2773.8
69.07052	20527.1
69.63271	7201.8
70.06579	4036.1
71.04977	8385.2
71.08616	2849.7
72.08143	967.6
73.06517	931.0
74.06091	781.9
74.09728	860.3
76.03999	3663.0
79.05473	11032.7
81.0339	1123.3
81.07046	52415.6
81.07536	1001.1
82.07386	2996.9
83.04977	4729.9
83.08604	23935.0
84.08125	5740.0
84.08939	806.5
85.029	1715.8
85.06538	12714.3
85.10182	1041.5
86.0969	5024.6
87.0266	760.1
87.04452	3927.2
89.0603	1430.8
91.05446	7048.0
93.06445	917.3
93.07034	24924.8
94.07383	1776.3
95.04976	1116.1
95.07962	1011.3
95.08598	52753.2
96.08929	5149.5
96.63612	1036.9
97.06532	8098.6
97.10166	9283.0
98.06799	1009.1
99.04473	1617.4
99.08085	22323.2
101.06023	4931.2
102.05568	1072.1
105.07019	23797.2
106.07372	1304.7
107.04943	1292.0
107.08586	41516.1
108.08171	1625.4
108.08942	4753.7
109.06507	1846.9
109.09572	823.7
109.10148	59868.0
109.10907	1673.8
110.10458	6005.7
111.04438	1296.3
111.0807	3891.8
111.11708	4665.3
113.06026	1764.0
113.09655	6080.6
114.09164	1130.5
115.03931	5083.6
115.07571	7675.2
117.07038	4571.3
118.08692	1426.8
119.08568	28016.2
120.06582	1731.7
120.08097	3164.2
120.08938	2897.0
121.06547	3044.4
121.10141	28802.4
121.35214	662.2
122.10483	3784.2
123.08052	5873.1
123.117	14307.9
124.07603	3635.1
125.09636	16980.9
126.0914	8346.1
126.09937	988.4
126.12776	1254.9
127.07563	964.8
127.11191	42429.2
127.12098	1760.9
128.11508	1473.5
129.05414	773.3
129.06987	1254.1
129.09096	1178.0
130.06529	3302.4
131.08563	16031.2
132.08946	927.3
133.06488	876.4
133.10129	36821.3
134.10463	3826.9
135.08081	3366.8
135.117	33787.2
135.12686	1689.5
136.11116	860.0
136.12051	3511.0
137.05913	1013.9
137.09616	4210.6
137.13277	5358.7
139.07567	1224.3
139.11168	1156.2
141.07036	1314.0
141.09079	4812.3
141.12804	1273.1
141.4805	765.5
143.07091	1790.5
143.08566	13399.5
143.10666	12891.0
145.09209	962.0
145.10123	53154.0
145.11299	1437.4
146.10464	5991.8
147.11694	37787.1
148.12024	3704.9
149.09618	6896.6
149.13254	22668.3
150.13666	1472.0
151.07529	4157.2
151.1118	4812.4
151.14763	1224.3
153.09093	1643.8
153.12692	2867.8
155.08537	4363.8
157.10127	15782.5
158.10504	2748.7
159.07985	1056.4
159.11687	47110.3
160.12062	7639.9
161.09598	4131.0
161.13251	28983.8
162.09033	1206.8
162.1124	1053.9
162.13597	4501.6
163.11171	6513.2
163.14809	10348.0
164.15192	1268.0
165.09131	3394.7
165.12738	4510.3
166.08562	1136.1
167.06996	1833.3
167.10619	1189.9
168.10179	7096.8
169.10155	9539.4
170.10522	978.4
171.11702	19637.9
172.12016	3218.8
173.0965	1814.0
173.13255	28846.1
174.13628	5067.3
175.11211	3971.9
175.14818	16935.1
176.15199	3896.0
177.09073	1368.0
177.12773	4805.4
177.16388	3808.1
178.1311	733.0
179.10652	1272.8
179.14307	3015.4
180.10228	5138.2
181.10364	1157.6
181.12152	1685.9
183.11652	10934.7
184.11967	1339.3
185.09631	1473.8
185.1176	747.2
185.13251	23446.1
186.13663	3521.3
187.11162	1832.7
187.14809	22787.5
188.15146	3333.3
189.12746	3907.3
189.1638	12375.5
190.16728	961.2
191.10693	2835.2
191.14337	3029.7
191.17984	3316.1
193.12254	1215.0
193.15921	1742.6
195.11749	4135.0
195.13681	2291.5
196.12195	947.2
197.11664	1484.7
197.13283	14737.9
198.13567	3548.9
199.11217	1323.4
199.14818	29213.3
200.1508	5658.1
201.12584	1512.8
201.16394	27095.9
202.1673	7022.4
203.14323	3913.4
203.17958	5240.5
204.18254	1886.7
205.12227	1579.2
205.15829	1558.2
207.13802	1817.5
209.13234	4105.2
209.15108	843.2
211.13205	923.4
211.14871	10833.5
212.15131	1437.1
213.13016	1238.7
213.16396	38381.6
214.16788	7495.1
215.14467	1771.0
215.1796	20134.5
216.1064	3945.1
216.14638	874.3
216.18294	3259.9
217.15895	4885.0
217.19524	3081.0
219.17502	3772.5
219.21088	938.0
221.15341	1775.7
223.14841	3511.1
223.16904	1386.3
224.15271	1268.5
225.16428	10049.4
226.16711	3913.9
227.14484	2016.7
227.17946	32872.9
228.18304	6555.2
229.15883	2924.0
229.19513	8255.6
230.12198	5454.2
230.16043	1149.8
231.14014	861.8
231.17458	4643.7
232.09586	1410.0
233.116	1239.4
233.15349	5943.8
233.18958	2718.6
235.16978	1841.5
237.16457	4377.3
239.1801	11115.2
240.18172	2952.9
241.19536	17900.8
242.12068	886.8
242.1996	5325.2
243.1749	5412.4
243.2113	3858.6
244.17802	858.5
245.15375	1061.5
245.19022	3413.5
245.22791	1013.9
246.08046	907.9
246.15724	990.4
247.16975	3527.0
249.1404	1530.6
251.11839	4413.9
251.18025	8723.2
252.18272	3547.0
253.17436	1006.4
253.19507	36211.2
254.20029	12075.1
255.13805	971.5
255.17227	1063.8
255.17807	992.0
255.21045	40110.2
256.21411	7472.4
257.19089	2971.0
257.22632	4391.9
258.15262	1615.7
259.17068	981.5
259.20685	3130.9
261.18549	3211.7
265.19464	3639.3
267.17749	951.3
267.21075	5957.1
269.19025	2963.2
269.22635	5482.6
270.19421	928.8
271.20578	12836.1
272.16684	926.3
272.20947	1613.8
273.19138	1462.6
273.22107	14480.8
274.11069	1375.4
274.22443	3026.5
275.20108	1112.5
279.20935	8368.8
280.21716	1487.4
281.19257	1294.1
281.22583	12985.6
282.22943	3390.8
283.20975	1438.6
283.24222	8006.9
284.24539	1018.4
285.18741	1228.1
285.22171	3745.4
285.25378	1022.2
286.21933	1375.9
287.20154	2970.1
287.2359	1583.9
288.12616	1422.9
289.15274	1393.3
289.18057	5692.6
289.21588	1823.8
291.19711	5509.9
292.117	10258.4
293.12018	1803.8
293.22534	4251.2
294.13574	10635.0
294.18958	888.1
295.2421	22648.6
296.24667	5267.7
297.22144	2918.7
297.25638	1246.4
299.2366	5123.0
301.15427	1786.8
301.21786	873.2
301.2511	1631.1
303.19748	1512.6
305.2114	3249.1
307.24158	5193.1
309.25699	4905.2
310.25854	906.4
311.23764	1436.5
313.25372	4648.3
317.21164	3390.6
317.24731	913.5
321.22043	1033.1
321.25836	3051.3
323.23813	990.8
323.27283	3853.2
324.23944	1163.3
325.25287	2963.9
327.26801	1241.6
339.27014	1429.0
343.22662	1184.6
353.28235	3231.0
353.32117	4258.5
354.32553	1005.3
355.26401	1842.1
356.26404	979.2
357.27969	1478.2
362.2514	974.1
362.29306	1309.9
363.26556	6032.2
363.30499	37413.1
364.272	2057.0
364.30841	9175.8
380.26163	1941.0
380.30515	1801.7
381.3165	130388.3
382.27921	2893.3
382.31952	37531.5
389.08823	2978.4
393.15555	1049.9
398.27277	2979.1
398.30908	8244.6
398.35025	1306.9
399.21301	2297.4
399.2887	90414.9
399.3284	56408.0
400.28506	22833.2
400.33078	14992.4
416.20187	13943.0
416.3569	87468.6
417.22141	39057.9
417.35004	40308.9
418.21487	17739.8
418.3425	14691.3
419.13385	4569.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002C5
PEPMASS=417.34613
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.9337
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0618; sirius atomic difference: 3C, 6H, 2N, -2O; buddy atomic difference: 3C, 6H, 2N, -2O); spectral match to CCMSLIB00005465216, "(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002C5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002C5
SCANS=923
ADDUCT=[M+H]+
EXACTMASS=416.33883037
FORMULA=N/A
SPLASH=splash10-06sa-0961000000-131940f1c6442058e687
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07262	126.0
91.0573	89.0
93.07175	147.0
95.08589	249.0
105.07041	545.0
106.07291	146.0
107.08775	335.0
108.09031	79.0
109.06901	90.0
109.10291	631.0
111.12182	133.0
117.07773	79.0
119.08665	285.0
120.09589	98.0
121.10349	407.0
123.12033	120.0
129.07127	300.0
131.08583	266.0
133.0657	94.0
133.1011	499.0
135.0849	90.0
135.11725	904.0
137.09784	180.0
143.08655	587.0
145.06737	86.0
145.10263	732.0
147.11803	756.0
148.12395	123.0
149.10089	108.0
149.13461	514.0
151.03186	81.0
151.11096	153.0
155.08948	273.0
156.08902	259.0
157.1002	271.0
158.10715	123.0
159.11856	985.0
161.10579	109.0
161.13431	502.0
162.13596	111.0
163.11191	173.0
163.14331	118.0
165.13054	295.0
166.13634	100.0
169.10205	675.0
170.11124	200.0
171.1183	447.0
173.13477	440.0
174.1404	188.0
175.14778	244.0
177.12895	115.0
177.1683	294.0
181.0977	129.0
182.11351	82.0
183.11935	251.0
184.12012	111.0
185.13298	256.0
186.06856	81.0
187.14751	761.0
188.15797	125.0
189.1255	92.0
189.16518	424.0
192.14592	78.0
195.11835	217.0
196.12202	179.0
197.13522	417.0
199.14946	441.0
201.16588	276.0
202.1692	112.0
203.15022	158.0
203.18137	246.0
205.16069	160.0
209.13454	634.0
210.14264	250.0
211.14929	1535.0
212.15332	308.0
213.16542	515.0
214.17079	192.0
215.13892	127.0
215.17972	331.0
217.16246	149.0
217.1969	77.0
221.19695	112.0
223.15353	186.0
224.15311	90.0
225.16008	181.0
227.1801	490.0
231.17424	80.0
233.19125	79.0
236.16023	106.0
237.10939	77.0
237.1646	386.0
239.18192	227.0
241.1945	331.0
242.20157	165.0
251.18062	782.0
252.18475	215.0
253.19579	568.0
254.20131	163.0
255.21602	552.0
256.21771	253.0
260.20782	81.0
265.1973	100.0
266.2034	81.0
267.21237	228.0
269.19345	136.0
269.23041	126.0
273.22186	260.0
279.2179	108.0
281.22763	532.0
283.24487	197.0
284.24432	132.0
285.21753	172.0
286.23108	99.0
289.21909	161.0
293.22757	159.0
298.27319	93.0
299.23264	112.0
307.24478	147.0
309.25034	78.0
313.25845	108.0
321.25641	129.0
325.25485	135.0
337.21216	90.0
355.21384	79.0
357.27844	281.0
363.30524	292.0
381.31177	1113.0
382.31989	420.0
397.26657	85.0
399.32031	209.0
400.32941	213.0
401.33777	98.0
415.27505	239.0
416.35135	83.0
417.3428	81.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002C6
PEPMASS=417.355072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.9339
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 38.0708; sirius atomic difference: 3C, 6H, 2N, -2O); spectral match to CCMSLIB00005465464, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5S)-5,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002C6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002C6
SCANS=924
ADDUCT=[M+H]+
EXACTMASS=416.34777202
FORMULA=N/A
SPLASH=splash10-08fs-0961000000-85ec5785e44ed15a9ffd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.0509	104.0
93.06758	85.0
95.08434	753.0
99.07787	81.0
105.06898	287.0
107.06627	99.0
107.08487	563.0
108.08678	89.0
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419.32797	84.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002C7
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002C7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002C7
SCANS=925
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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191.14253	2418.1
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229.15843	15469.1
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237.16328	5185.4
238.14235	9333.5
239.17816	6582.5
241.19556	3698.2
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243.21149	2720.7
245.19044	1837.2
250.14203	2795.2
251.17905	7522.9
252.15959	4459.0
257.19025	2959.3
265.1944	6875.3
266.17682	3952.6
267.21082	7942.0
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279.20932	2445.2
281.22586	28829.3
283.24158	105858.9
290.1731	4487.8
292.18948	5113.4
297.25699	9181.6
304.18991	5325.6
307.24142	87348.1
318.20752	3142.3
325.25204	201841.1
343.26086	4289.5
382.27444	9112.3
400.28409	230186.5
408.47675	1784.8
418.29391	28523.6
END IONS

BEGIN IONS
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PEPMASS=418.295502
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.9574
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 39.0112; sirius atomic difference: 2C, 1H, 1N; buddy atomic difference: 2C, 1H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002C8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002C8
SCANS=926
ADDUCT=[M+H]+
EXACTMASS=417.28820171
FORMULA=N/A
SPLASH=splash10-014i-0973200000-4b175811e6b60344c3a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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431.21518	577.0
467.10565	105.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002C9
PEPMASS=419.313789
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 40.0295; buddy atomic difference: 3C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002C9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002C9
SCANS=927
ADDUCT=[M+H]+
EXACTMASS=418.30648881
FORMULA=N/A
SPLASH=splash10-00ba-1963700000-72d160304051ae7879bc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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86.1021	360.0
86.49365	20.0
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150.12747	36.0
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418.36734	60.0
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420.32156	124.0
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422.33997	192.0
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1510.90979	20.0
1528.50354	20.0
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1556.38696	20.0
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1621.58496	20.0
1661.69263	20.0
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1734.06812	20.0
1745.74475	20.0
1749.41016	20.0
1754.35315	20.0
1759.86194	20.0
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1792.31323	20.0
1809.23767	20.0
1857.79651	20.0
1876.19775	20.0
1889.276	20.0
1906.67725	20.0
1909.74304	20.0
1914.22021	20.0
1917.9364	20.0
1946.84753	20.0
1957.0282	20.0
1968.33777	68.0
2004.85596	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CA
PEPMASS=419.315177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 40.0309; buddy atomic difference: 3C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CA
SCANS=928
ADDUCT=[M+H]+
EXACTMASS=418.307876634641
FORMULA=N/A
SPLASH=splash10-014j-3962300000-eb6e7a0bc3010332077d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.25185	822.0
53.03927	1604.1
55.0183	1459.5
55.05497	46376.2
56.05008	1457.2
56.0581	1503.9
56.94192	691.4
57.03403	5111.1
57.0704	3791.7
60.37997	825.0
67.05487	11727.0
67.23593	749.8
69.0339	4881.7
69.0705	12916.7
69.70652	2319.1
69.71059	4707.5
70.06573	9110.5
71.04947	5407.0
71.08592	853.3
72.08109	3235.7
74.06039	1396.4
79.05472	7207.0
81.03389	1358.9
81.07042	34179.4
82.06549	1591.9
82.07346	1820.4
83.04957	7598.6
83.086	79215.8
83.78014	742.0
84.04456	1493.0
84.08123	33516.5
84.08915	4642.0
85.06055	880.5
85.06523	20376.3
85.1016	1092.3
86.06031	1389.3
86.06799	1457.1
86.0969	10104.2
88.03921	1181.5
90.05489	1038.4
91.0547	7089.1
93.07031	24343.8
94.07341	1036.1
94.70667	912.1
95.04939	2015.4
95.07983	1376.0
95.0859	66568.1
96.08097	1669.6
96.08892	5950.9
96.63598	1179.7
97.02838	934.5
97.06528	7022.8
97.10162	8250.7
98.06023	1451.8
98.09641	1356.2
99.04402	3237.3
99.08067	6494.7
100.07568	1313.4
101.05963	5474.3
105.07012	15640.5
106.07327	893.3
107.04884	4002.7
107.08581	33327.6
108.07402	1384.2
108.08111	34261.5
108.08875	4014.7
109.06453	5160.8
109.08412	3747.5
109.09454	1194.6
109.10143	30013.9
110.05999	1136.2
110.10424	2841.8
111.04475	1076.6
111.08061	15388.8
112.07576	882.7
112.08443	800.4
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114.05492	3249.4
114.09933	1674.7
115.60531	759.7
116.07052	5132.8
117.0696	5105.8
119.08571	24446.5
120.08057	4958.3
120.08865	1414.1
121.0649	7067.4
121.10126	30090.9
122.09638	1532.1
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123.05533	1751.3
123.0804	6693.0
123.09075	677.9
123.11671	14481.3
124.03226	914.1
124.03956	14959.2
124.07577	7262.8
124.12019	1263.6
125.0424	834.2
125.05992	1049.7
125.09599	4752.5
126.09142	112824.8
126.10004	2213.8
127.07529	6763.4
127.09494	6532.9
127.11104	942.8
128.06218	923.7
128.07047	5499.2
129.06987	1390.1
129.09106	20492.5
129.10083	1569.8
130.06535	8051.6
130.08601	5201.8
131.08551	10526.8
132.06555	1837.3
132.08885	1378.9
132.10138	4059.3
133.10118	36594.5
134.09554	1560.5
134.10457	2916.8
135.08096	6396.1
135.10667	1195.5
135.11679	35721.1
136.07469	1021.3
136.11984	1534.7
137.05963	828.8
137.07097	928.7
137.09569	5302.7
137.13185	3975.8
138.09091	4885.8
139.11128	4366.9
140.10641	1310.7
143.08525	10784.1
143.10538	763.0
144.08905	1062.4
145.1011	39513.2
146.09477	1073.2
146.10498	1782.7
147.0798	3219.9
147.10538	1266.8
147.11673	31881.5
148.07411	1722.9
148.11972	1895.3
149.02275	1029.9
149.05917	1015.6
149.09555	6081.4
149.12097	1087.2
149.1324	20193.9
150.09114	17047.0
150.13542	1846.9
151.07527	1205.9
151.11166	5833.7
152.0706	3065.3
152.1149	933.3
153.12674	1602.9
155.08528	6061.2
157.10103	16356.1
158.10521	954.3
159.02727	1079.2
159.10373	1206.4
159.11682	31461.0
160.12004	3238.3
161.0961	8057.0
161.13239	23689.9
162.09091	5424.7
162.13551	4765.0
163.08652	989.3
163.11162	11598.3
163.14824	8953.7
164.07047	4757.0
164.1526	1139.0
165.10193	1224.9
165.12708	6037.8
166.07286	904.5
166.08633	22389.0
167.08112	4532.3
168.10185	126458.3
168.11386	1228.5
168.12259	1234.4
169.1026	16500.9
170.10495	1174.9
171.1035	1320.1
171.117	17244.5
172.11977	1887.5
173.09608	3969.3
173.13249	19338.1
174.09122	1004.7
174.1357	4384.6
175.11171	10255.6
175.14832	12791.5
176.15082	1597.8
177.12712	7602.8
177.16313	3980.3
178.0858	2012.7
179.08156	2042.2
179.14334	905.2
180.08711	1660.4
180.10181	35623.1
181.103	5055.1
181.12207	3931.8
183.11674	14192.7
184.11949	1413.8
185.09462	1177.2
185.11629	1021.0
185.13268	19217.8
186.13644	1425.1
187.11101	1681.3
187.13177	1302.1
187.1481	33972.1
188.15097	4541.2
189.08902	984.9
189.12704	5211.5
189.1638	15888.8
190.16714	3153.6
191.08134	2020.1
191.10643	3241.1
191.14272	1479.0
192.10205	1623.2
193.12292	1176.6
194.11731	4327.1
195.1163	7250.0
197.13257	11945.7
198.11099	1167.5
198.1357	1370.7
199.11177	1820.1
199.14792	19088.4
200.15173	1970.2
201.12679	1453.2
201.16391	17374.1
202.1671	1738.1
203.1434	6474.7
203.17897	8966.3
204.1015	4368.1
205.15884	5619.2
206.08049	5903.7
206.11841	1470.5
207.11693	1695.1
207.13754	1237.6
208.09621	1321.0
209.092	4461.0
209.13257	7645.1
211.14796	15306.9
212.10472	1284.5
212.1515	1420.1
213.12556	1014.1
213.1636	20251.8
214.16718	3836.7
215.14291	7947.0
215.17914	6765.3
215.99275	812.6
216.10193	1729.0
216.14671	985.6
217.15858	7129.3
218.08098	4313.0
218.11714	1075.8
218.16179	835.7
219.13808	1130.2
219.17392	1116.8
220.09612	4271.0
221.13216	1637.6
221.1523	1966.4
223.10905	1195.0
223.14864	6699.3
225.16347	16947.2
226.16885	1604.6
227.10243	32683.7
227.14313	1420.3
227.17918	14367.6
228.10469	1888.2
228.1824	1416.6
229.13651	1412.0
229.15839	7119.1
229.19444	4871.6
230.11728	1587.9
230.1636	910.0
231.11455	1091.7
231.17421	6222.3
232.09604	4790.0
233.10004	3531.8
233.12923	1409.0
233.16463	1394.1
234.05769	3144.1
234.11279	1679.7
235.12393	1833.9
235.14807	1199.4
235.16824	2630.4
236.15173	1044.2
237.16362	8045.8
238.16783	3728.1
239.17923	19927.2
240.10167	1019.5
240.18275	1981.6
241.11783	3270.4
241.15663	3678.7
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242.19803	1883.2
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243.17395	6270.5
243.2099	1405.5
244.17786	1544.8
245.11365	3788.2
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246.11209	6970.6
247.11325	1001.0
247.16843	4061.4
248.12823	6038.1
249.1333	988.9
249.16293	3068.3
251.17903	17425.5
252.18336	4330.6
253.13489	2729.5
253.19469	16315.2
254.1985	3384.8
255.17404	7303.8
255.20995	6974.0
256.17773	4819.5
256.21185	2761.6
257.1286	17289.7
257.18973	14550.7
258.19342	3676.1
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261.18466	4781.7
263.17813	1793.3
265.19507	5105.5
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268.17761	1191.0
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271.14456	1372.9
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273.15717	1257.5
273.1853	3454.7
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275.20081	5541.7
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277.12088	1144.4
277.19376	3666.3
278.19995	1528.1
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281.19327	1006.2
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283.20984	8729.5
283.23816	9122.9
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287.20056	28504.3
288.2038	4483.9
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291.13385	9628.5
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293.12067	21104.9
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323.23648	3190.2
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339.26697	9639.8
340.27209	1264.2
341.24731	2876.2
343.13766	1283.1
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345.18054	31746.5
346.18491	4885.9
346.2627	1352.6
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352.18753	934.9
355.26459	1452.8
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358.18414	1385.0
360.1694	1607.1
362.17343	1918.8
364.26929	5745.2
365.28372	69514.5
366.28714	20841.2
367.1636	1235.3
374.30499	7006.1
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382.27872	12565.1
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384.29742	31619.5
398.17209	1605.1
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400.28796	5932.9
401.2334	7636.3
401.30536	68680.5
402.17755	5664.1
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402.30548	16836.5
403.16348	10240.0
409.23337	1134.6
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416.21634	8434.5
418.21161	18683.7
418.35895	176172.6
419.19955	23464.2
419.24155	64311.9
419.31567	29274.8
419.36307	13572.4
420.18805	5458.8
420.23859	34099.0
420.32153	7518.3
420.35477	1694.5
421.2103	4652.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CB
PEPMASS=419.331174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 40.0469; sirius atomic difference: 7C, 4H, -3O; buddy atomic difference: 7C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CB
SCANS=929
ADDUCT=[M+H]+
EXACTMASS=418.323873977509
FORMULA=N/A
SPLASH=splash10-0a5a-2930000000-2e8d98e899d993a7ca4f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.82861	1516.1
55.05495	16974.3
57.07055	17726.1
67.0549	16647.5
69.03416	8397.3
69.07049	39223.8
70.07404	1659.3
71.04977	2892.4
71.08622	10302.1
77.60693	1436.3
79.05468	10095.5
81.07038	66299.8
83.0499	5272.4
83.08591	24756.6
85.06546	2088.7
85.10194	5007.6
89.06003	14172.7
91.0546	7612.7
93.07028	40511.0
93.48023	1360.2
95.04977	2283.1
95.08591	112941.1
96.0893	7843.2
97.06534	17748.1
97.10149	14704.1
99.08081	6784.4
105.07021	38563.0
106.07357	2917.1
107.0858	83477.8
108.08912	10575.7
109.06524	3856.8
109.10143	93095.9
110.10494	7600.1
111.08061	7762.8
111.11702	6674.7
117.06996	3838.2
119.08572	54225.1
120.0893	2638.0
121.06533	2300.2
121.10132	113953.9
122.10462	9467.8
123.08085	13993.4
123.117	55221.8
123.12596	2547.1
124.12053	6217.7
125.09628	9322.1
131.08553	20643.9
133.10121	92444.3
134.10437	12859.8
135.08022	25719.4
135.11685	61562.1
136.12022	6048.7
137.09622	21698.4
137.13243	21689.4
138.136	2191.1
143.08565	12241.7
145.10114	48002.9
146.1049	8060.1
147.04414	21162.5
147.08113	1874.2
147.11685	60153.7
148.04791	1758.8
148.12057	9013.0
149.09621	50574.7
149.13251	42366.7
150.1001	6278.3
150.13574	3243.2
151.11172	2778.5
151.14813	6918.5
155.08502	2219.2
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157.10095	24753.9
159.11678	57995.0
160.12093	6783.4
161.09651	12455.1
161.13254	54726.6
162.13576	3541.5
163.11153	12186.5
163.1481	38815.8
164.15202	2999.1
165.09087	1741.9
169.1017	13039.7
169.11436	1600.5
171.1167	42121.4
172.12068	6899.1
173.09673	6390.9
173.13249	56203.8
174.13675	3746.9
175.11174	13541.2
175.1481	34523.4
176.11555	2384.2
176.15137	6192.1
177.12741	8579.1
177.16377	11768.1
183.11652	12844.5
184.12177	1759.7
185.09677	2105.4
185.13246	37867.8
186.13692	3107.6
187.11177	8865.4
187.14787	51161.2
188.11688	2634.2
188.15164	10479.9
189.12738	22976.2
189.16373	29102.4
190.13066	3686.9
190.16766	2108.3
191.14349	15195.4
191.17963	6312.7
193.16016	1636.2
195.11693	3846.2
197.1324	22722.6
198.13602	6211.2
199.11203	3719.6
199.14799	40823.6
200.15231	9682.4
201.12689	18561.9
201.16367	47501.2
202.13132	3340.4
202.1673	7749.7
203.14296	19904.6
203.17928	24998.9
204.14661	5935.5
204.18387	2559.9
205.15863	3452.1
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211.14783	17783.3
212.15266	3323.2
213.1288	2395.7
213.1636	33267.6
214.16751	7686.3
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216.14648	2970.5
216.183	7790.3
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223.14844	8192.8
224.15196	1871.5
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228.18333	5809.7
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230.19917	2446.4
231.17419	3437.6
237.16339	9218.6
238.16876	1708.0
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240.18449	2808.1
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241.194	13075.4
242.19865	1575.6
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244.17754	1722.6
249.16353	1903.2
250.16811	1855.5
251.17906	10023.3
252.18449	2119.2
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253.19495	11399.5
254.19795	2440.7
255.17418	5838.1
255.2103	14458.0
256.2157	2549.3
257.18881	2352.4
257.22568	2788.5
263.1796	2179.5
265.19476	7973.9
266.19809	2465.5
267.17487	7762.5
267.20987	13859.3
268.21613	2178.3
269.19034	9687.7
269.22641	19808.4
270.22922	2977.1
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279.211	3571.7
281.18884	7603.3
281.22507	8212.9
282.22949	2011.5
283.20551	6272.2
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284.24835	2458.7
285.21945	3158.5
293.22635	8904.1
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295.20691	6318.8
295.24185	12701.6
296.24777	4628.6
297.22302	1782.7
305.2265	2750.4
307.20602	1937.3
307.24048	5550.6
308.24579	1788.6
309.22174	2364.4
310.22507	1789.3
319.24136	3345.9
321.22363	4085.1
321.25665	8766.0
322.22531	2772.1
322.25989	1882.5
323.23691	3698.1
323.2706	2400.4
325.25269	2325.2
331.24304	2377.5
332.24722	1923.5
333.25735	6792.6
335.23685	2653.4
335.27225	2372.5
337.25165	3200.5
341.26544	3358.6
345.254	1780.4
347.27399	3200.1
349.25177	3521.9
361.28873	2083.9
363.26959	8421.4
364.27026	5830.8
375.30725	1501.6
377.28214	2523.9
391.33755	3680.0
392.34384	1695.7
401.3204	9655.1
402.32376	7416.7
403.33554	9842.5
419.33066	64953.6
420.2822	2934.7
420.33389	44888.5
421.34924	17185.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CC
PEPMASS=419.350355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 40.0661; sirius atomic difference: 6C, 4H, 2N; buddy atomic difference: 4C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CC
SCANS=930
ADDUCT=[M+H]+
EXACTMASS=418.34305527
FORMULA=N/A
SPLASH=splash10-0159-0953400000-5dc6063e4ec32b04f716
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.06925	253.0
83.08445	179.0
93.06885	135.0
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105.06902	294.0
106.07731	81.0
107.04692	93.0
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109.10041	455.0
110.10159	88.0
111.11735	102.0
117.07261	90.0
119.08473	376.0
121.06229	102.0
121.10044	538.0
123.11539	213.0
125.09519	195.0
127.11064	97.0
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131.08537	294.0
133.10063	482.0
134.10318	132.0
135.11678	585.0
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137.09569	110.0
137.1331	139.0
143.08492	258.0
145.1021	536.0
146.10501	98.0
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148.1243	80.0
149.09543	206.0
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152.11624	78.0
154.94234	89.0
157.10315	313.0
159.11761	450.0
161.13269	677.0
163.07344	131.0
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165.09033	166.0
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171.11577	210.0
172.95312	91.0
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180.10625	141.0
183.11795	191.0
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199.14728	292.0
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221.18849	92.0
225.16208	263.0
227.17696	197.0
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237.16432	148.0
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241.19632	168.0
243.17844	108.0
243.21245	177.0
245.07384	82.0
245.18752	78.0
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249.14299	100.0
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252.18208	205.0
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254.19792	104.0
255.21104	515.0
256.21201	118.0
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258.22565	99.0
259.11581	78.0
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261.10403	94.0
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269.19147	141.0
271.20404	128.0
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273.22186	314.0
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280.2124	76.0
281.22302	306.0
283.24091	364.0
285.22427	97.0
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297.22598	82.0
297.25293	95.0
301.25552	99.0
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311.23715	78.0
323.27072	103.0
325.25412	223.0
335.18515	114.0
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351.19214	103.0
353.19919	337.0
355.26016	83.0
357.27264	96.0
361.27344	179.0
362.271	78.0
363.30267	217.0
364.32077	80.0
365.31693	114.0
369.19101	173.0
371.20767	420.0
372.2153	145.0
373.22464	84.0
381.23383	79.0
381.31482	753.0
382.3139	226.0
383.33084	827.0
384.33649	361.0
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399.32565	477.0
400.33194	152.0
401.34073	158.0
402.34137	106.0
416.30759	458.0
417.18884	257.0
417.22562	590.0
417.26318	513.0
418.22073	153.0
418.25717	297.0
418.32547	225.0
419.23917	1539.0
419.33456	99.0
420.26642	261.0
420.34378	187.0
421.17792	213.0
421.2562	540.0
421.34033	243.0
422.27347	108.0
422.33075	115.0
423.27423	179.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CD
PEPMASS=419.350551
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 40.0663; sirius atomic difference: 4C, 8H, -1O; buddy atomic difference: 4C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CD
SCANS=931
ADDUCT=[M+H]+
EXACTMASS=418.34325074
FORMULA=N/A
SPLASH=splash10-0pc1-0895100000-b8edbd4269f5c0b9402c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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52.26232	152.0
56.83145	260.0
59.27731	168.0
60.56982	128.0
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65.60852	124.0
80.02734	180.0
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86.81046	160.0
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91.05411	260.0
95.08767	168.0
96.6163	176.0
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100.91462	164.0
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BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 40.0667; sirius atomic difference: 4C, 8H, -1O; buddy atomic difference: 4C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CF
SCANS=933
ADDUCT=[M+H]+
EXACTMASS=418.34366661
FORMULA=N/A
SPLASH=splash10-0ll0-0679400000-deb7ac772930a9e76b35
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CG
PEPMASS=419.351274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 40.067; sirius atomic difference: 4C, 8H, -1O; buddy atomic difference: 4C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CG
SCANS=934
ADDUCT=[M+H]+
EXACTMASS=418.34397423
FORMULA=N/A
SPLASH=splash10-00si-0897400000-a6a9c91865e9bf617c49
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.5784	39.0
85.06387	42.0
95.08372	33.0
99.07942	58.0
105.07121	50.0
107.08547	22.0
109.06706	24.0
109.0929	19.0
109.15645	34.0
115.07576	21.0
120.08493	25.0
121.09976	147.0
122.10822	23.0
125.0941	41.0
128.09996	24.0
131.08244	24.0
131.14645	32.0
133.06458	30.0
133.08788	23.0
133.10446	21.0
135.11731	40.0
137.05608	27.0
143.10886	28.0
145.06638	17.0
145.10332	105.0
146.10233	21.0
147.117	71.0
149.13263	51.0
151.07407	19.0
151.14697	18.0
154.08443	26.0
157.09953	66.0
159.11633	85.0
160.11615	33.0
161.09445	16.0
161.13266	188.0
163.14603	26.0
163.46695	20.0
165.11842	16.0
169.10197	64.0
169.1241	22.0
169.19765	31.0
171.11555	24.0
173.12933	47.0
174.13686	27.0
175.11253	28.0
175.15457	42.0
177.16277	52.0
179.14514	31.0
182.1078	30.0
183.1152	19.0
185.10414	24.0
186.13264	24.0
192.10913	22.0
193.09941	19.0
194.12341	20.0
195.13545	32.0
195.16902	22.0
195.72314	22.0
196.12514	27.0
197.1394	43.0
199.11719	42.0
199.14851	113.0
200.1501	18.0
201.16614	62.0
202.16988	20.0
203.18071	39.0
205.15518	21.0
206.16805	23.0
208.17767	27.0
209.13336	20.0
211.146	23.0
214.17004	22.0
215.15215	47.0
215.17839	117.0
216.18443	39.0
217.14832	27.0
219.16867	41.0
221.15784	64.0
221.19295	64.0
222.09996	36.0
222.16278	37.0
223.12964	20.0
223.19989	20.0
226.17784	25.0
228.18181	56.0
229.19505	16.0
231.17326	27.0
231.21346	17.0
233.19341	35.0
239.17204	32.0
240.18346	26.0
241.18703	26.0
243.17859	52.0
243.2074	45.0
246.23112	29.0
247.19989	23.0
251.17677	76.0
253.19363	83.0
254.20038	20.0
255.21126	109.0
256.17157	35.0
257.22189	29.0
259.17773	34.0
259.21747	25.0
260.23312	20.0
262.22678	21.0
263.12903	27.0
264.15424	37.0
264.19345	20.0
267.21964	21.0
269.18576	23.0
271.18494	22.0
273.22198	120.0
275.24231	20.0
276.17374	26.0
279.23761	31.0
281.20663	34.0
282.22562	28.0
283.19202	90.0
283.23874	62.0
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285.14807	16.0
287.20065	22.0
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295.24384	20.0
299.20276	44.0
299.22842	23.0
300.1778	25.0
301.25943	75.0
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307.2428	28.0
314.24051	27.0
322.19348	26.0
323.23856	22.0
325.25934	24.0
327.25806	25.0
336.18985	22.0
337.24951	33.0
339.26633	26.0
339.30042	21.0
342.19952	30.0
344.25308	35.0
348.298	18.0
353.30554	44.0
355.26779	53.0
356.241	22.0
356.27521	20.0
358.29993	48.0
362.23788	45.0
363.30435	47.0
365.28403	17.0
365.31665	54.0
366.23895	25.0
366.31244	18.0
367.267	23.0
373.26736	25.0
376.51572	28.0
381.15811	29.0
381.31046	210.0
382.32172	36.0
383.08994	23.0
383.24673	22.0
383.32843	321.0
384.33514	107.0
386.31345	26.0
389.16498	25.0
396.45032	24.0
399.31458	40.0
399.35739	33.0
399.5528	40.0
400.29144	21.0
400.32794	33.0
401.27353	36.0
401.33618	264.0
402.34052	100.0
403.23306	21.0
412.24329	33.0
413.19089	25.0
415.17307	18.0
417.3334	172.0
418.21756	25.0
418.29102	54.0
418.33966	145.0
419.24695	34.0
419.33087	16.0
420.27255	18.0
421.16895	19.0
421.22681	45.0
421.25681	46.0
423.19769	46.0
891.29926	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CH
PEPMASS=420.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 41.0257; sirius atomic difference: 2C, 3H, 1N; buddy atomic difference: 2C, 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CH
SCANS=935
ADDUCT=[M+H]+
EXACTMASS=419.3027
FORMULA=N/A
SPLASH=splash10-00ea-4922200000-1eb54780f88ba80de943
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05481	2818.0
57.07039	13417.6
60.8089	1072.3
67.05466	9335.0
67.50784	1016.4
69.07024	19628.8
70.07372	1123.6
71.08587	25820.1
72.0893	1169.4
72.3737	959.0
79.05472	2594.2
81.07007	32855.2
82.07368	1420.0
83.08592	8527.6
85.06499	6182.7
85.10133	11180.3
91.05435	5339.0
93.06991	14481.2
95.08559	31575.7
96.08878	1430.2
97.06467	2121.9
97.10126	6135.2
99.08035	10508.4
101.07106	2548.9
105.07002	12460.7
107.08552	17037.1
109.06559	1121.6
109.10136	31652.8
110.10464	1559.7
111.04473	1102.8
111.08087	1488.4
111.11669	2540.4
113.09647	1366.8
115.18024	1028.7
119.08549	13717.8
120.089	1454.7
121.06467	2122.4
121.10123	15430.1
122.10445	1546.6
123.08064	1225.6
123.11696	12922.8
125.09664	2419.9
127.11153	2463.5
131.08566	8085.9
133.1012	13511.1
135.08061	1549.3
135.11705	16309.5
137.13202	4771.3
139.11237	1565.5
143.08546	2738.2
145.10126	18252.0
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147.11682	25304.9
148.12067	1258.2
149.02342	14505.1
149.09647	7542.1
149.13243	12913.4
150.02715	1171.2
151.07559	33754.0
151.11232	1739.2
151.14851	1316.6
152.07874	4834.5
155.50253	1210.0
157.10156	7214.3
159.11707	17429.1
160.12115	2088.3
161.13271	16371.8
163.11223	1453.1
163.14851	7093.8
165.0912	2697.7
165.12776	4291.8
169.10092	2743.0
171.11713	5537.7
173.13268	11736.3
174.13733	1069.7
175.07481	1584.4
175.14891	7942.8
177.12715	1344.2
177.16496	4336.2
183.11731	2111.5
185.13271	5491.4
187.14803	8077.0
189.12607	1322.1
189.16411	6414.7
191.10745	1796.4
193.12285	1192.3
197.08067	10730.0
197.1319	2679.4
199.14813	8841.9
201.1642	7586.6
202.16817	1815.7
203.0441	1757.3
203.14362	1775.4
203.17967	2017.5
205.12326	1194.5
205.15913	1778.6
211.14864	5854.5
213.16446	8633.7
215.17906	5653.9
221.05511	5045.2
223.14888	1657.2
225.16403	1837.0
227.1796	7160.6
229.19553	2292.5
231.13835	1597.9
231.17435	2265.0
233.18991	1548.8
235.2058	1777.0
239.10742	1667.5
239.17883	2195.5
241.19507	8164.1
243.17303	1435.0
243.21042	1607.3
247.16949	1515.0
253.19495	6096.4
255.21066	11318.4
256.21417	1579.3
257.15332	1387.4
259.20432	1497.9
271.2067	2234.6
273.22086	4684.0
275.23572	2104.7
281.22495	1811.9
283.24011	1783.1
285.22235	1320.9
292.69257	1454.2
295.24146	1259.9
307.24063	1383.0
321.14459	13612.9
325.25232	17281.9
326.2579	4731.9
335.2374	2321.5
353.24789	2253.5
365.31995	7078.6
366.32706	1340.2
371.25839	28602.7
372.26083	4335.8
383.3313	33158.3
384.33478	14316.1
385.23083	1613.8
401.34396	15571.1
402.34439	5345.3
403.2847	12974.4
403.33322	1976.7
404.28586	1943.0
419.27399	6369.7
420.27734	1707.0
421.2338	49808.7
421.2894	7086.7
421.34064	9606.3
447.34631	4591.6
448.35056	1395.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CI
PEPMASS=420.310818
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 41.0265; sirius atomic difference: 2C, 3H, 1N; buddy atomic difference: 2C, 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CI
SCANS=936
ADDUCT=[M+H]+
EXACTMASS=419.303518314283
FORMULA=N/A
SPLASH=splash10-0fkc-0329000000-331b9e944ff039c47473
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.42315	1885.7
81.0699	5529.8
83.08579	1924.4
93.06973	3972.7
95.08552	18997.4
97.06496	5373.3
99.04407	6704.6
101.05984	2534.6
107.08527	8721.5
109.06495	2668.7
109.10118	15308.7
113.05984	2189.2
113.5208	1911.2
115.07532	2693.2
117.05472	3079.1
119.08551	4179.6
121.10112	6155.0
123.08088	4304.0
123.11667	10196.9
133.10086	5715.6
135.11652	4761.1
135.65657	1637.4
137.13226	11738.0
139.07533	7050.0
143.0844	2061.9
145.10133	4941.8
147.11685	3383.7
149.09616	2926.5
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153.09038	2753.5
157.10069	3380.8
158.49486	1709.7
159.11694	7002.3
161.13266	4228.5
163.07565	5187.7
163.11197	2069.1
163.1485	2693.1
165.05432	1932.9
165.09166	2627.1
171.11667	3798.8
173.09637	5118.7
173.13229	3587.6
175.11185	7670.4
175.1483	4090.3
177.09048	2139.1
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177.1637	3031.6
179.10573	1888.7
181.08575	2980.4
183.11688	3460.8
185.13205	2087.3
187.11195	6014.9
187.14725	10065.9
189.12773	3093.8
189.16321	5136.2
191.10657	7028.1
191.17932	3179.8
195.7063	2077.0
199.11188	2437.1
199.14833	4224.1
201.12779	4357.4
203.14322	4798.1
203.17975	4975.7
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207.1385	2852.4
209.1337	2518.3
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213.12759	2880.3
213.16316	5206.1
215.10854	1976.3
215.14357	5305.1
215.17964	7007.2
217.15956	4726.3
219.1385	4145.2
219.17395	2532.6
225.1411	1943.1
225.16496	2429.0
226.14755	4734.6
227.28641	1867.2
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231.17419	2778.2
233.15413	2575.4
233.18941	2636.4
237.16452	2363.5
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241.15918	3826.9
243.17497	2644.5
247.1692	3325.6
254.14206	5154.6
255.17313	2066.8
257.22607	4176.1
259.17126	2171.3
265.21683	2337.3
267.17157	1961.4
267.21042	2438.4
269.22604	3119.6
281.22659	3055.3
283.24121	8706.3
293.19467	2302.0
293.22552	9210.6
297.1868	3122.0
297.25589	2391.8
299.23645	28546.1
301.25174	4854.3
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307.2424	4806.2
311.20062	4592.9
311.23645	72739.1
311.27103	3945.3
325.25226	20747.2
329.2131	2053.5
329.24734	41400.7
331.26456	6455.3
335.23654	9719.9
341.24771	2377.8
343.26309	98413.5
353.20972	8055.9
353.24741	66695.1
357.27856	6783.8
371.25839	171577.4
375.29062	11332.2
385.27417	7701.4
389.271	2857.9
403.28476	33040.0
420.36066	5112.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CJ
PEPMASS=420.403917
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 41.1196; sirius atomic difference: -6C, -1H, 10B, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CJ
SCANS=937
ADDUCT=[M+H]+
EXACTMASS=419.39661736
FORMULA=N/A
SPLASH=splash10-0uk9-0642900000-a54be61a8b5442e17890
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.58794	20.0
85.10107	232.0
87.59703	20.0
89.06154	1352.0
89.11061	68.0
91.07108	44.0
107.06978	228.0
109.09933	380.0
117.09165	208.0
121.11169	108.0
121.57375	20.0
127.07952	272.0
127.15236	484.0
128.31058	20.0
133.08485	604.0
135.99535	20.0
137.13368	200.0
147.07593	168.0
149.02423	368.0
149.07895	204.0
149.2149	228.0
149.76909	20.0
150.02646	508.0
151.09547	1492.0
151.28616	32.0
151.31795	20.0
152.09906	468.0
152.37868	76.0
158.11012	148.0
160.12628	76.0
161.09373	324.0
167.0341	220.0
168.32123	20.0
171.1377	324.0
173.13158	376.0
174.13853	272.0
175.14568	176.0
176.15558	416.0
176.45386	20.0
177.16229	152.0
179.50378	20.0
180.69098	20.0
181.11345	20.0
183.11209	204.0
183.21164	184.0
189.13008	296.0
189.1711	212.0
190.10188	216.0
190.92232	184.0
191.17905	712.0
191.43907	52.0
191.71423	32.0
193.15929	256.0
200.41249	20.0
201.16743	252.0
202.11595	192.0
203.14601	212.0
203.19135	64.0
205.43333	56.0
207.10359	216.0
207.17798	232.0
212.09991	136.0
213.15797	68.0
215.17702	188.0
217.1595	644.0
217.19679	404.0
217.31735	56.0
218.05608	88.0
218.15552	392.0
219.13477	180.0
219.17302	208.0
220.16006	52.0
223.21469	172.0
225.19418	204.0
226.40402	20.0
231.12161	208.0
235.16174	172.0
237.17197	180.0
237.19341	60.0
237.56094	36.0
239.07393	20.0
239.17538	172.0
239.26454	32.0
243.15167	200.0
245.19258	56.0
245.22371	196.0
254.09705	92.0
255.21373	200.0
257.19931	196.0
259.215	56.0
265.19397	248.0
267.16144	252.0
269.21573	144.0
275.14868	224.0
275.17035	204.0
277.19366	144.0
277.64398	20.0
279.19308	188.0
283.20676	228.0
283.2402	300.0
286.20889	156.0
288.74023	20.0
293.1691	180.0
293.20624	168.0
295.24539	240.0
296.09314	148.0
296.32922	84.0
307.24185	148.0
308.2532	224.0
313.02536	20.0
320.67935	144.0
324.23236	232.0
324.91895	20.0
325.24469	336.0
327.26566	320.0
339.26422	176.0
341.35129	236.0
342.20724	220.0
342.35068	200.0
343.31876	216.0
351.20569	176.0
360.69836	132.0
360.82297	160.0
361.30649	136.0
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363.31201	204.0
366.27362	204.0
375.0881	136.0
378.32147	160.0
378.39108	176.0
381.36292	108.0
381.80951	68.0
384.24509	148.0
387.85028	164.0
392.23972	68.0
400.36441	188.0
400.73444	160.0
403.37802	3556.0
403.46509	224.0
404.34006	416.0
404.38089	864.0
405.3887	356.0
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1984.29333	20.0
1985.69275	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CK
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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CHARGE=1
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INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CL
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CM
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CN
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0447; sirius atomic difference: 3C, 6H); spectral match to CCMSLIB00005465309, "(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-dihydroxyheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CN
SCANS=941
ADDUCT=[M+H]+
EXACTMASS=420.32167659
FORMULA=N/A
SPLASH=splash10-014i-0694000000-7c527be7e6d7908d4a00
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08964	1943.0
96.09268	192.0
97.70553	72.0
99.07984	131.0
100.17428	71.0
103.06039	71.0
105.07336	2190.0
105.90561	82.0
106.07632	161.0
107.08758	3167.0
107.84827	74.0
108.09094	224.0
109.06525	97.0
109.10378	1777.0
110.11269	218.0
111.0815	645.0
112.08762	96.0
113.10145	250.0
115.10757	98.0
117.05792	88.0
117.07457	418.0
117.36616	100.0
118.07257	75.0
119.08842	2389.0
120.05765	97.0
120.09055	301.0
121.06152	79.0
121.10408	2456.0
121.50997	65.0
122.07148	68.0
122.10341	230.0
123.08971	70.0
123.11839	1296.0
124.12196	127.0
125.10036	386.0
128.05693	142.0
128.52153	66.0
129.065	268.0
130.08081	68.0
131.01517	75.0
131.03854	86.0
131.08748	2018.0
132.08778	290.0
133.10268	3246.0
134.10315	354.0
135.12	3048.0
136.12517	430.0
137.09819	334.0
137.13705	326.0
139.0656	102.0
139.11583	209.0
140.11211	74.0
142.07677	76.0
143.08618	1623.0
144.09003	401.0
145.02014	104.0
145.10216	5163.0
145.14174	118.0
146.05737	91.0
146.10542	780.0
147.0791	139.0
147.11911	4840.0
148.1198	850.0
149.10056	445.0
149.13446	1433.0
150.13692	140.0
151.11694	969.0
152.10309	74.0
152.1241	72.0
153.12546	285.0
154.73856	68.0
155.08772	368.0
156.09224	101.0
157.04921	130.0
157.10254	2501.0
157.20418	84.0
158.07109	68.0
158.10852	293.0
159.11864	6806.0
160.08659	139.0
160.12325	1050.0
161.13341	3973.0
161.23221	77.0
162.06831	86.0
162.13574	706.0
163.11549	503.0
163.14766	755.0
164.11697	160.0
164.15187	126.0
165.08862	75.0
165.12978	1298.0
165.46483	65.0
166.136	223.0
167.14178	165.0
169.05652	102.0
169.10182	762.0
169.13356	66.0
171.1178	3332.0
172.09891	105.0
172.12576	723.0
173.13412	4374.0
174.08246	85.0
174.1378	1137.0
175.10979	261.0
175.15179	2409.0
176.06892	116.0
176.15309	185.0
177.09071	70.0
177.1282	169.0
177.16605	366.0
179.09195	97.0
179.14104	239.0
180.13393	65.0
181.08733	82.0
181.14778	95.0
183.11656	994.0
184.07265	263.0
184.1241	254.0
185.07867	74.0
185.13371	3052.0
186.13684	553.0
187.14926	4821.0
188.1515	462.0
189.13045	373.0
189.16676	1533.0
189.82176	81.0
190.17438	76.0
191.14217	315.0
191.1779	173.0
192.1532	129.0
193.15715	254.0
195.0905	91.0
195.11404	244.0
196.12166	81.0
197.13229	1614.0
198.14003	357.0
199.05838	146.0
199.1488	5013.0
199.21364	72.0
200.09076	83.0
200.14761	851.0
201.08157	117.0
201.12032	241.0
201.16368	4332.0
202.16884	795.0
202.36293	70.0
203.14316	594.0
203.17781	713.0
204.15092	100.0
204.18599	155.0
205.095	74.0
205.16136	876.0
206.16048	258.0
207.10938	72.0
207.17694	187.0
208.1095	88.0
209.11357	75.0
209.13637	229.0
210.14546	95.0
211.1508	1705.0
212.15108	544.0
213.03864	68.0
213.16559	11105.0
214.16853	2101.0
214.41936	86.0
215.10843	158.0
215.1797	7009.0
216.18312	1101.0
217.15868	725.0
217.19412	287.0
218.08488	65.0
218.10345	102.0
218.15689	197.0
219.1367	115.0
219.17674	919.0
220.1301	149.0
221.15515	82.0
221.19356	118.0
223.14821	316.0
224.15439	84.0
224.17601	105.0
225.16298	1226.0
226.12038	109.0
226.16556	293.0
226.20682	134.0
227.08295	133.0
227.18057	6378.0
228.18594	1403.0
229.1344	92.0
229.19608	1861.0
230.19164	385.0
231.17563	1025.0
231.21004	272.0
232.07648	70.0
232.17725	299.0
233.14725	72.0
233.19121	660.0
234.19238	153.0
235.1656	79.0
236.14377	72.0
237.16423	272.0
238.16357	74.0
239.1358	144.0
239.18105	2682.0
240.06367	188.0
240.14301	106.0
240.1834	689.0
241.13889	213.0
241.19461	2660.0
242.20026	573.0
243.17665	228.0
243.20175	505.0
244.17279	113.0
244.20685	103.0
245.18959	716.0
246.17976	258.0
247.20384	362.0
248.20708	76.0
249.10219	90.0
249.17511	97.0
251.18309	451.0
252.18506	371.0
253.06088	139.0
253.1048	171.0
253.19432	9447.0
254.12944	89.0
254.20142	2393.0
255.14674	428.0
255.20987	10278.0
256.21521	2054.0
257.10574	73.0
257.13821	83.0
257.18912	1367.0
257.21964	549.0
258.17108	225.0
258.19275	283.0
259.20547	2130.0
260.15527	68.0
260.20892	500.0
260.98489	74.0
261.22034	155.0
265.16354	102.0
265.19464	383.0
266.19226	144.0
267.21112	2314.0
268.17236	170.0
268.21341	638.0
268.42862	71.0
269.18344	194.0
269.22498	312.0
270.08701	77.0
270.19955	66.0
271.20798	1666.0
272.12924	67.0
272.19141	233.0
272.21054	360.0
273.21658	2023.0
274.22592	277.0
275.19174	159.0
275.23688	126.0
277.2063	163.0
278.20001	91.0
279.02441	68.0
279.21173	467.0
280.21127	150.0
281.15338	348.0
281.2261	13298.0
282.14102	207.0
282.23264	6337.0
283.23895	1931.0
284.20667	145.0
284.24069	347.0
285.13831	111.0
285.22205	1233.0
286.22369	164.0
287.2294	239.0
288.19235	79.0
288.23813	130.0
288.90356	67.0
289.22095	75.0
289.63651	69.0
291.20932	121.0
292.20364	141.0
292.85092	70.0
293.22696	366.0
294.23636	366.0
295.08865	152.0
295.22989	528.0
296.21207	99.0
297.18234	133.0
297.22699	500.0
298.22421	348.0
299.12152	76.0
299.19412	116.0
299.23672	846.0
300.24542	250.0
301.21234	102.0
302.19104	70.0
303.23331	158.0
306.23135	67.0
307.17764	133.0
307.23682	971.0
308.21878	152.0
308.24646	201.0
309.24347	78.0
311.19263	78.0
311.24033	542.0
312.23407	237.0
313.25198	611.0
314.24606	210.0
317.22104	87.0
321.22305	124.0
321.25195	468.0
322.25922	108.0
323.17371	68.0
323.26819	572.0
324.24829	214.0
324.27643	134.0
325.18826	80.0
325.25101	937.0
325.29535	109.0
326.17288	69.0
326.25818	266.0
328.09433	73.0
332.18842	78.0
337.1391	68.0
337.27356	100.0
341.28708	153.0
347.2558	114.0
349.19583	66.0
349.28586	3385.0
350.211	89.0
350.28964	805.0
351.21967	73.0
351.25577	113.0
351.29675	172.0
352.21884	97.0
353.27646	76.0
355.26886	66.0
355.77521	65.0
359.08282	75.0
360.2551	156.0
365.28061	308.0
366.29434	79.0
366.99344	83.0
367.12555	167.0
367.29715	33289.0
367.37708	82.0
367.40073	96.0
368.12897	70.0
368.17667	85.0
368.22025	479.0
368.30017	8475.0
369.30496	1268.0
370.28079	114.0
375.1781	87.0
376.22351	70.0
378.20926	67.0
383.17026	118.0
383.21872	93.0
383.28946	876.0
384.16708	101.0
384.29636	321.0
385.16473	70.0
385.31049	3126.0
386.20944	77.0
386.31335	812.0
387.25137	104.0
387.28506	74.0
387.31952	265.0
391.24573	102.0
393.19962	90.0
395.24594	94.0
401.2984	173.0
402.2955	83.0
403.20441	105.0
403.32043	228.0
404.23779	65.0
404.32446	74.0
406.28085	65.0
419.19516	138.0
419.23209	92.0
419.26431	131.0
420.21518	80.0
420.29062	177.0
420.33151	118.0
421.19254	87.0
421.23413	230.0
421.29947	67.0
422.22632	276.0
422.25708	676.0
423.19604	153.0
423.24966	346.0
423.29996	106.0
424.25839	105.0
424.31027	84.0
425.28943	79.0
1409.86035	72.0
1471.72205	76.0
1632.8158	66.0
1796.89392	71.0
1995.4895	72.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CO
PEPMASS=421.334839
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0505; sirius atomic difference: 3C, 6H; buddy atomic difference: 3C, 6H); spectral match to CCMSLIB00005465361, "(3R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-dihydroxyheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CO
SCANS=942
ADDUCT=[M+H]+
EXACTMASS=420.327539000315
FORMULA=N/A
SPLASH=splash10-014s-3944100000-fbcb86232991f6bd1bf7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.10557	1382.6
51.48222	1405.3
55.01842	2874.5
55.0548	28193.7
57.03398	14182.0
57.07041	22047.8
58.13787	1346.3
59.04966	8604.6
61.01854	1370.2
67.0546	44261.0
69.03392	1711.5
69.07016	29247.3
70.06544	16684.4
70.70526	1372.6
71.04948	13988.6
71.08585	9749.2
72.04475	2728.0
72.08109	17648.0
76.13874	1293.4
79.05437	17234.1
81.07005	112630.2
83.04912	9765.2
83.08565	37613.2
85.02867	3099.8
85.06493	26092.7
85.10099	2247.0
91.05428	19143.2
93.06989	59767.1
94.07322	1656.8
95.04916	10142.4
95.08554	213851.7
96.08884	7044.1
97.06499	15736.4
97.10117	37052.8
98.5157	1541.8
99.04417	8471.3
99.08036	24187.2
101.05981	2852.0
105.06991	45274.3
106.07368	1837.2
107.04884	3980.2
107.08553	89092.4
108.08841	2910.8
109.0647	18224.1
109.09358	3072.9
109.1012	87235.8
110.10469	2245.4
111.08041	26721.7
111.11662	2690.6
112.07569	7479.1
113.05966	7474.9
113.09606	71905.7
114.09141	81611.5
114.09881	2700.3
115.08655	7554.2
115.09404	2310.9
117.06976	12842.4
119.08555	58335.7
120.08881	2789.0
121.06463	7837.0
121.10118	78586.2
122.10453	2084.1
123.04268	2708.0
123.05509	6481.0
123.08038	27096.2
123.11684	46206.1
124.12016	3312.6
125.05983	7068.2
125.09606	46673.1
126.09972	2016.8
127.07527	8533.9
127.11163	16963.3
129.06982	9164.9
129.091	29417.1
131.08568	35930.6
131.11748	22979.7
132.08925	1832.7
133.06433	2751.2
133.10115	66469.1
134.10454	2672.0
135.08069	17741.1
135.11679	59664.8
136.12059	2446.6
137.05977	2418.4
137.09618	10491.6
137.13249	12577.7
139.07564	7181.5
139.11177	8973.6
141.09088	7024.3
143.06985	2496.2
143.08586	18802.2
143.10686	20394.4
145.10123	69063.3
146.10484	2726.8
147.08037	12926.9
147.11679	83923.1
148.12029	2589.8
149.09608	18397.3
149.13252	52292.3
150.13536	2233.4
151.0752	18262.1
151.11189	20484.1
151.14815	9089.4
153.09123	8942.5
153.12604	5723.8
155.08574	6392.6
155.10698	7501.1
157.06502	2348.0
157.10126	32468.0
159.08073	3959.3
159.11685	66251.9
160.12039	3209.1
161.09662	11422.9
161.13251	57485.8
162.13661	3003.7
163.076	6744.1
163.11185	13260.5
163.14812	57808.2
164.15132	2040.1
165.09111	6895.1
165.12752	16861.4
167.07132	2944.0
167.10684	2377.8
167.14268	2362.2
169.08763	2422.6
169.10086	12405.6
169.12267	2286.4
171.11661	33942.0
173.09612	6576.1
173.11737	7718.9
173.13219	43051.8
175.07516	8742.4
175.09827	1951.4
175.11143	12881.6
175.14804	24840.6
176.0703	1714.3
177.09152	3199.2
177.12709	8399.7
177.16425	7892.9
179.14287	3249.4
181.1219	2268.9
183.10205	3205.6
183.11684	15213.5
185.09686	2873.6
185.11737	3475.4
185.1324	37054.1
187.11334	2143.0
187.13264	14953.9
187.14812	60828.8
188.13588	2188.6
188.15147	6074.2
189.11201	2882.4
189.12755	9378.5
189.16423	23877.9
191.10663	3740.4
191.14302	7042.2
191.17844	1876.5
193.121	2365.8
193.15865	2455.9
195.11687	2133.1
197.1324	11183.1
199.11139	3268.7
199.14818	60585.2
200.15268	3966.9
201.12706	6444.3
201.14787	24966.2
201.16397	51037.4
202.15134	3305.6
202.16765	2859.6
203.10626	7413.6
203.14343	8983.4
203.17862	16116.3
205.15889	8695.0
207.13815	2314.8
209.13289	2819.6
211.09392	6963.0
211.14783	19014.9
213.12483	2205.3
213.1637	67343.3
214.16757	3219.0
215.14525	3809.5
215.17958	157164.7
216.18315	4000.3
217.12244	3773.6
217.14108	2242.0
217.16064	5368.2
217.19511	6159.4
219.15024	2013.9
219.17447	3201.7
221.19032	1906.9
223.1487	2364.6
225.11124	2036.2
225.16455	12119.2
227.17944	55432.4
227.20056	3371.7
228.18306	2433.1
229.14406	7220.2
229.19554	22662.8
231.17416	14583.9
233.11652	2312.0
233.15186	11423.3
235.16978	2421.5
237.16409	2669.3
239.17929	33920.0
240.18373	2303.5
241.19501	75772.3
242.19896	2524.1
243.15785	17435.7
243.21051	37364.6
245.18976	18127.4
247.20654	2358.6
251.17955	3850.3
253.15492	7164.5
253.19495	51498.1
254.19908	1833.7
255.17511	20142.3
255.2106	53121.8
256.17917	1981.4
256.21448	5755.0
257.18994	14142.1
257.22525	1943.0
258.19193	2026.3
259.2052	29773.0
260.2084	2099.4
261.1463	2287.2
263.08081	8172.9
265.19467	10216.5
267.20999	22520.2
268.21484	2730.8
269.19168	4688.6
269.22562	6572.6
271.20523	34318.4
273.18506	13039.7
273.22134	16908.8
274.22482	2515.3
275.20004	6287.6
277.21628	2178.9
279.21094	11575.3
281.09247	7137.4
281.22552	16284.4
283.20831	2678.9
283.24255	10150.0
285.22037	8442.2
289.21518	8176.9
293.22867	13041.0
294.21106	2042.6
295.24094	13346.8
297.22064	6515.2
297.25665	8063.6
299.23611	13141.3
307.24115	8238.9
309.08664	6003.3
309.25708	22764.8
311.23499	7723.5
313.25195	3403.7
322.12003	7699.8
323.27426	12377.7
325.25226	16046.6
325.28571	4079.2
326.25555	2164.1
327.26837	8731.8
329.2475	7838.9
339.30344	3458.7
341.28339	6660.5
343.26651	3042.9
344.25729	14444.3
349.289	122099.8
350.11353	2326.2
350.29367	15626.7
359.29547	6744.0
361.28427	7545.0
362.2702	2212.2
367.29968	342883.3
368.3027	37049.3
375.30127	2120.7
385.31024	358578.4
386.26886	3362.8
386.31403	45097.6
387.23923	10110.9
403.29688	54342.1
403.31888	56793.8
404.2442	2984.9
404.29443	6732.6
404.3219	7976.1
420.19998	14821.3
420.27994	10480.9
421.21561	47220.9
421.25677	88878.8
421.33044	16604.4
422.16943	3570.7
422.2132	2630.1
422.25543	3392.9
422.30167	19613.8
447.34711	24705.9
448.34933	6181.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CP
PEPMASS=421.330119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0458; sirius atomic difference: 3C, 6H; buddy atomic difference: 3C, 6H); spectral match to CCMSLIB00005465361, "(3R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-dihydroxyheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CP
SCANS=943
ADDUCT=[M+H]+
EXACTMASS=420.322818651587
FORMULA=N/A
SPLASH=splash10-014s-3965000000-e140f8544e0fd1474637
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01841	2767.9
55.0548	35184.7
57.03402	16200.6
57.0705	16198.6
59.04969	2059.7
67.05129	3113.7
67.05466	53478.4
69.03384	3050.9
69.06685	2484.1
69.07033	45346.3
70.06549	7419.3
71.04953	27623.6
71.08587	8828.3
72.04446	2143.4
72.08125	6345.1
73.06505	2135.1
74.09678	1555.5
79.05457	27730.7
81.07014	146023.7
83.04925	11606.6
83.08113	2981.7
83.08574	50624.1
84.08087	2672.0
85.02866	1941.0
85.06026	2600.7
85.06501	51330.5
85.10168	1616.2
87.0443	3311.3
91.05429	31248.4
93.06413	3172.5
93.07	97713.2
94.07332	3231.3
95.04916	8463.0
95.08565	330887.4
96.08881	4120.5
97.06502	13400.8
97.09516	2213.1
97.1013	59172.1
99.04414	2607.9
99.08057	35080.8
101.05961	8523.9
105.07004	79597.8
107.04881	6398.5
107.08565	133888.5
108.08903	6776.6
109.06482	18102.4
109.1013	139231.4
110.10458	3550.3
111.04395	3532.7
111.08057	35405.4
111.1169	8208.6
113.05958	8677.4
113.09616	138145.0
114.0916	46785.0
114.09927	5446.0
115.03902	2311.5
115.07542	3795.8
117.06999	25828.2
119.08565	99935.0
120.08913	3431.3
121.06477	12967.7
121.10132	126666.8
122.10464	2100.5
123.08058	13008.2
123.11694	64173.5
125.05966	2646.7
125.08776	2798.6
125.09628	56663.8
125.13304	2048.1
126.09114	2238.7
126.09946	2930.0
127.07571	3105.8
127.11193	2123.9
129.06985	14945.7
129.09102	50636.1
130.06508	11676.6
131.06877	1901.7
131.08571	51212.1
131.11804	17058.0
133.06465	4228.3
133.10135	111645.1
134.10535	2981.6
135.08084	14101.9
135.11691	112653.8
135.41286	1823.8
136.0845	1892.7
136.12018	2555.7
137.05977	6508.5
137.09624	16127.5
137.13269	21999.0
138.13582	1942.7
139.07523	2914.2
139.11176	12536.3
141.06978	3126.8
141.09125	2263.0
143.08575	36579.9
143.10675	26570.1
145.06409	2192.3
145.1013	117035.4
146.10469	7920.3
147.08046	17498.7
147.11697	133562.6
148.12003	7930.4
149.09651	24336.1
149.13271	100997.7
150.13623	4305.1
151.07518	4081.1
151.11189	33172.2
151.14793	15020.2
153.12782	7518.2
155.08517	12900.6
157.1015	57443.2
159.08144	6391.0
159.11711	109546.0
160.12059	7472.2
161.0965	15139.1
161.13271	101214.6
162.13628	7314.7
163.07567	3897.1
163.11188	14421.4
163.14824	93562.0
164.1515	2325.1
165.09114	7552.4
165.12738	20931.7
166.08759	1819.2
167.08586	2106.7
167.10672	2487.1
167.14304	2656.9
168.10242	3552.3
169.08734	2758.0
169.10104	23265.6
169.12187	2827.9
171.0804	2990.9
171.11684	50593.9
172.12132	2133.2
173.09622	11083.6
173.13274	76165.2
174.13615	3079.8
175.07486	2634.9
175.11238	14979.1
175.14841	53702.6
177.0912	3313.2
177.12794	8447.7
177.16353	12500.1
179.10632	2913.6
179.14291	9461.0
180.10217	3270.7
181.10143	3239.9
181.12282	2554.0
182.03386	1650.5
183.11684	34382.7
184.12045	1961.4
185.09618	7929.1
185.13251	62243.5
186.13603	2959.1
187.11249	12364.2
187.14833	122987.7
188.1515	9772.8
189.09132	2884.2
189.12761	15043.8
189.16406	30485.8
191.10637	9584.3
191.14294	9702.3
191.17874	3367.7
193.12189	2798.4
194.11734	2164.7
195.11772	5796.6
195.13838	1939.6
197.13258	25416.7
199.11176	10601.0
199.14827	106948.1
200.15208	7720.2
201.12776	14430.1
201.16399	96423.5
201.18311	2646.6
202.16676	7189.8
203.10759	4301.3
203.14383	16358.7
203.16278	2822.5
203.17932	26364.7
205.121	2677.5
205.15916	25330.4
207.10114	2132.3
207.13678	4180.9
209.1152	3091.1
209.13289	8801.1
211.11322	2468.5
211.14838	30128.1
212.15356	2500.0
213.1293	5853.5
213.16405	125951.5
213.18478	4190.2
214.16713	8960.2
215.10796	3693.7
215.14413	8787.3
215.17979	249888.9
216.1837	16651.6
217.12329	14352.2
217.1593	15039.6
217.19516	10661.6
219.13916	4057.6
219.17427	9553.2
221.15367	3065.2
223.14957	13899.7
223.16895	2472.8
225.12897	2817.0
225.16379	31574.1
226.16737	3150.1
227.14372	6999.2
227.17973	75860.3
228.18275	8556.5
229.15887	9162.6
229.19519	38598.5
230.19879	2780.2
231.13969	2446.9
231.17404	24121.6
231.21182	2694.7
232.17772	2463.6
233.11687	3079.0
233.15271	3456.6
233.18925	3966.8
235.1315	2979.0
235.16962	4446.2
237.16515	12314.0
239.14439	4270.9
239.17944	59647.0
240.18378	2306.3
241.15794	6646.6
241.19524	145829.8
242.1985	8857.5
243.17343	9913.0
243.21092	79631.9
244.21353	6904.1
245.1902	19702.9
247.20532	3972.3
249.16281	2294.3
249.18654	2525.6
251.14305	4112.3
251.17987	15293.4
253.15521	4252.9
253.19531	83527.5
254.19891	12961.5
255.1378	3467.6
255.17598	17589.9
255.21078	96016.1
256.21359	10738.3
257.15323	3285.9
257.19006	24202.2
257.22647	11219.3
258.19193	3173.8
259.16953	3364.7
259.20551	52923.0
260.20816	2688.3
261.18457	3614.1
263.08078	23958.4
263.2012	3596.2
265.15851	3654.9
265.1954	13080.6
267.17456	3313.3
267.21048	41109.2
268.21664	2104.9
269.15387	7527.3
269.19025	16957.3
269.22409	17143.4
271.17377	5282.8
271.20578	60361.7
273.1853	12490.8
273.22119	26482.5
274.22305	2054.7
275.20099	3336.6
277.21588	6888.4
279.20978	20905.4
280.21503	2127.9
281.09155	14117.9
281.19604	2912.8
281.22574	27955.1
283.1691	9262.6
283.20587	7352.0
283.24146	22382.6
285.18854	5749.2
285.22134	20759.9
287.20078	9554.4
287.23355	5734.9
289.18457	2942.2
289.21524	17562.8
291.16086	2257.9
293.22577	28519.1
294.23508	2622.0
295.14261	7763.1
295.2413	28617.9
296.14777	2687.4
296.24426	3321.3
297.14941	2301.5
297.22128	12619.1
297.25739	17418.8
298.26102	2434.5
299.23618	18926.9
301.17987	3632.1
301.21674	3022.6
301.2496	3688.6
303.23279	2752.5
307.20697	4274.0
307.24124	14700.1
309.08658	19032.4
309.25729	38646.4
311.2363	17374.3
313.25177	11109.7
317.24619	7209.2
319.18765	2330.2
321.22049	8469.7
321.25516	6021.1
323.19839	2250.8
323.27258	24858.1
324.27509	2723.9
325.21506	9130.4
325.25232	23598.8
325.28818	6603.8
327.26785	10420.2
329.24683	17701.5
339.23245	11926.4
339.26892	3974.5
339.30661	9023.8
341.28464	11036.8
343.22809	3442.3
344.25882	8271.0
349.21722	16596.0
349.28949	231040.8
350.29309	29126.2
357.24164	8538.5
359.29633	13878.8
360.29401	2750.3
361.23859	7135.6
367.22592	28597.2
367.30011	605928.1
368.30341	69532.0
376.16385	3282.5
385.24106	22902.6
385.31073	632080.1
386.23959	2627.4
386.31418	80861.2
403.32657	136389.3
404.24722	2888.9
404.32333	13315.2
420.31183	8728.3
421.16937	2392.8
421.25659	42593.9
421.328	37182.4
422.17191	11394.0
422.25214	2413.3
422.33334	2405.0
447.34662	28307.6
448.3476	7029.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CQ
PEPMASS=421.332362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0481; sirius atomic difference: 3C, 6H); spectral match to CCMSLIB00005465361, "(3R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-dihydroxyheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CQ
SCANS=944
ADDUCT=[M+H]+
EXACTMASS=420.325062102113
FORMULA=N/A
SPLASH=splash10-014r-3967100000-d5a1c8478db100050673
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03932	2516.3
54.20033	2428.6
55.0185	2855.5
55.055	46538.3
57.03427	22829.5
57.07037	16040.0
59.04966	3740.9
67.05492	64407.3
69.03391	3668.3
69.07059	49176.0
70.06573	4210.8
71.04977	24578.9
71.0861	5324.5
71.64314	2716.9
71.64658	2172.9
72.08109	3506.5
77.03889	2536.9
79.05476	29464.3
81.07045	191914.8
81.07533	4379.7
82.07361	10559.0
83.04954	3519.7
83.08608	66842.7
84.08935	2457.7
85.06536	64911.3
86.06831	2792.6
91.05459	32795.7
93.0703	100570.1
94.07326	3752.6
95.04939	8934.7
95.08599	437321.3
95.09192	7147.9
96.08928	30449.6
97.06483	13999.2
97.09591	3508.0
97.10164	89148.9
98.10477	3532.1
99.0808	31200.7
101.05964	2850.8
104.63091	2226.6
105.07026	96886.6
105.07683	3534.8
106.07333	3534.5
107.04893	2731.0
107.0859	171840.8
108.08897	13707.7
109.06467	14965.6
109.1015	167351.5
110.1049	17665.0
111.04383	3134.9
111.08076	46573.0
111.11707	5768.5
113.09636	208927.5
113.10461	3702.7
114.09112	23669.3
114.09941	17227.4
115.07533	3799.3
117.06998	23250.9
119.07743	3244.1
119.08575	112588.1
120.08892	4601.4
121.06502	4459.0
121.10141	169305.8
122.10447	14367.5
123.08105	18817.7
123.11703	86402.5
124.11997	4470.2
125.09628	82868.6
126.09108	5028.5
126.09964	4910.2
127.11211	2850.0
129.07007	5776.6
129.09122	62660.6
131.08577	56556.9
131.11772	3342.5
132.08871	9312.8
133.06482	3200.8
133.10132	126022.3
134.10434	13248.1
135.08043	5016.2
135.10657	4163.5
135.11696	150992.4
136.11995	12430.6
137.05971	3442.2
137.09587	11569.8
137.13261	37065.1
139.11153	12863.3
143.08586	40967.7
143.09579	3405.8
143.10678	46560.4
145.1013	158749.4
146.10405	12747.9
147.07999	9377.1
147.11691	188992.5
148.12067	20346.8
149.09624	4829.5
149.12102	4552.7
149.13255	131932.4
150.13538	14333.9
151.11189	37288.5
151.14796	16974.3
152.11488	2917.5
153.12688	10096.7
155.08571	5810.5
157.10132	55663.3
159.08011	9991.1
159.11687	139962.3
160.11934	10784.3
161.0957	11890.5
161.11923	5041.9
161.13254	122584.6
162.13531	9837.6
163.11157	4372.2
163.14819	130011.1
164.08421	2464.9
164.15121	15072.2
165.12744	33740.6
167.14249	5267.5
169.10094	13933.0
171.11699	58854.0
172.12036	8586.4
173.0957	4244.9
173.11749	2810.6
173.13266	89584.4
174.1362	8382.4
175.1111	14177.1
175.14821	60586.6
176.15201	4245.0
177.12672	3192.4
177.16396	18367.0
179.14212	3575.9
181.10085	2769.9
183.11664	30279.7
183.133	2914.0
183.13783	2853.4
185.13255	78224.5
186.13634	11986.7
187.11137	5657.9
187.14822	143524.1
188.15182	21840.5
189.12715	12389.7
189.16382	52361.1
190.16757	9955.6
191.14268	6061.6
195.11722	2927.3
197.13303	34166.2
198.13657	4397.7
199.11115	3410.9
199.14818	139564.1
200.15169	19808.3
201.12569	3859.6
201.16405	130806.6
202.16634	15446.5
203.14284	17550.8
203.1796	34378.6
204.18234	3366.1
205.15933	25208.4
206.16414	2772.3
207.13737	2936.9
207.17488	3902.6
209.13309	2637.6
211.14827	30151.8
212.15437	2776.1
213.16382	166619.9
214.16673	32867.6
215.14507	6817.2
215.17958	381899.2
215.19595	4084.3
216.18294	45607.6
217.15863	20187.5
217.19482	14770.2
219.17459	11316.4
221.18669	2686.2
223.14903	5412.4
223.16943	2778.3
225.16417	34936.6
226.16672	3409.1
227.17957	111682.0
227.19936	2279.1
228.18291	19243.8
229.15857	10060.4
229.19505	55609.3
230.19791	3632.6
231.17491	31877.2
231.21022	3300.6
232.17909	3983.3
233.18861	4713.3
235.16895	5160.1
237.16306	5729.3
239.17944	64603.0
240.18294	12669.4
241.15596	5440.8
241.19521	208163.5
241.21603	3319.9
242.19875	30656.6
243.17401	22081.0
243.21086	112120.3
244.17773	3104.1
244.214	16914.3
245.15297	3641.5
245.19048	26562.8
247.20631	4377.6
251.17918	20812.0
252.18486	3522.1
253.19489	124176.6
253.22182	4166.8
254.19878	25000.5
255.17528	11874.3
255.21059	133847.5
256.21423	21779.2
257.18991	45937.0
257.22583	11683.7
258.19333	9478.6
259.20547	73579.7
260.20813	16568.3
261.14679	11508.4
265.19421	20624.4
266.19965	2844.8
267.21082	56301.7
268.2135	6049.6
269.19055	24280.7
269.22449	24015.4
271.20569	90267.0
271.23624	4410.2
272.20822	15017.1
273.19095	4359.5
273.22144	46497.9
275.2001	3471.3
277.21729	3528.9
279.21051	28249.1
280.21457	4179.5
281.22595	43517.1
282.22983	3920.3
283.20529	10418.4
283.24197	33609.5
284.24622	5463.1
285.22162	33737.9
286.2247	5062.7
287.16418	2768.2
287.20041	4686.6
287.2363	10102.9
289.21628	22191.6
293.22647	38919.2
294.2316	10914.2
295.14444	71717.2
295.24207	50226.4
296.14777	13841.9
296.24472	9881.8
297.22174	12378.6
297.25748	23933.6
298.22702	3581.3
299.23651	40021.2
300.23996	3970.7
301.25397	4333.7
303.23181	4176.8
307.24261	28362.0
308.24545	3737.8
309.25784	52436.9
310.26135	13313.5
311.2363	20106.2
312.23947	3799.2
313.25351	23907.7
314.25497	3407.1
315.23221	3406.2
317.24695	4937.8
321.25726	4508.3
323.27304	35122.4
324.27805	10365.2
325.21753	5531.9
325.25269	41749.3
325.28976	12197.7
326.25699	5670.5
326.29648	2747.0
327.2691	21693.9
328.27194	3262.6
329.24728	20610.1
331.26282	2607.3
339.23242	3328.3
339.26834	9329.7
339.30527	13118.8
341.28558	23039.4
342.28702	5338.8
343.26462	12268.1
344.25986	4561.4
349.28918	367352.7
350.29224	103586.5
359.29596	21834.9
361.19229	5740.3
367.2247	17066.8
367.29987	992311.0
368.23483	3796.2
368.30331	268613.3
385.2309	15810.9
385.31046	1042245.2
386.24097	4349.7
386.31375	288961.2
403.24634	12727.3
403.32306	254239.2
404.24823	4454.7
404.32623	85279.2
420.24008	33386.2
421.25647	225205.9
421.33032	62792.7
422.2583	50725.8
422.34167	19418.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CR
PEPMASS=421.333984
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0333
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0497; sirius atomic difference: 3C, 6H; buddy atomic difference: 3C, 6H); spectral match to CCMSLIB00005465361, "(3R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-dihydroxyheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CR
SCANS=945
ADDUCT=[M+H]+
EXACTMASS=420.32668438
FORMULA=N/A
SPLASH=splash10-014r-0973000000-1594d8967c0016427278
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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137.12875	99.0
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285.11014	87.0
285.22736	90.0
287.20035	97.0
287.94736	78.0
289.00772	86.0
289.21524	179.0
295.12378	90.0
295.1897	77.0
296.13019	101.0
296.19449	86.0
297.2627	77.0
298.2424	78.0
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359.30615	84.0
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368.30066	381.0
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385.30841	679.0
386.30865	314.0
400.35345	165.0
403.31586	193.0
404.26569	83.0
412.27716	80.0
418.35431	194.0
419.35315	140.0
420.31906	145.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CS
PEPMASS=421.343231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0589; sirius atomic difference: 7C, 6H, -3O; buddy atomic difference: 2C, 6H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CS
SCANS=946
ADDUCT=[M+H]+
EXACTMASS=420.335931201172
FORMULA=N/A
SPLASH=splash10-0kij-0961100000-1d92881321974dc6a768
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.07002	104.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CT
PEPMASS=421.344456
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0602) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CT
SCANS=947
ADDUCT=[M+H]+
EXACTMASS=420.33715565
FORMULA=N/A
SPLASH=splash10-0101-0952700000-a199c2a760ff17e95eed
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CU
PEPMASS=421.345195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0609; sirius atomic difference: 2C, 6H, 2N, -1O; buddy atomic difference: 7C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CU
SCANS=948
ADDUCT=[M+H]+
EXACTMASS=420.33789522
FORMULA=N/A
SPLASH=splash10-00xr-0982700000-0c97a0ddffc464892d7f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CV
PEPMASS=421.345418
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0611; sirius atomic difference: 1C, 6H, 4N, -2O; buddy atomic difference: 7C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CV
SCANS=949
ADDUCT=[M+H]+
EXACTMASS=420.3381176
FORMULA=N/A
SPLASH=splash10-00xr-1973700000-bf7245070f303d04d275
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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434.58661	128.0
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670.83392	20.0
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998.97784	20.0
999.85779	20.0
1007.51074	20.0
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1501.34924	20.0
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1569.89099	20.0
1602.57788	20.0
1637.62048	20.0
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1757.73572	20.0
1767.07556	20.0
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1857.21411	20.0
1860.96033	20.0
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1881.79126	20.0
1886.18384	20.0
1889.43188	20.0
1896.80212	20.0
1912.15955	20.0
1919.81799	20.0
1921.00293	20.0
1927.17737	20.0
1934.6908	20.0
1969.06165	20.0
1972.95422	20.0
1976.98328	20.0
1998.99426	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CW
PEPMASS=421.34577
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0615; sirius atomic difference: 7C, 6H, -3O); spectral match to CCMSLIB00010125929, "1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2,10>.0<5 ,9>.0<14,19>]henicosane-5-carbaldehyde CollisionEnergy:205060" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CW
SCANS=950
ADDUCT=[M+H]+
EXACTMASS=420.338470054062
FORMULA=N/A
SPLASH=splash10-0aba-2930000000-a6f9ef5ebbc9c6d8e2bd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.07056	16834.0
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60.59071	2256.8
65.0393	2432.5
67.05488	46777.8
69.07056	48235.3
71.08601	6350.0
74.77961	2083.6
79.05479	29715.9
80.05257	2419.6
81.07043	156106.8
83.04968	11741.9
83.0861	34811.5
85.06527	4052.2
85.35616	2320.4
91.05468	27626.1
93.07037	109929.9
95.03639	4358.2
95.04976	3508.3
95.08598	318474.2
95.13282	2862.2
95.13898	2395.8
97.0651	7205.7
97.10162	25060.4
98.98482	12005.3
99.08071	5071.7
105.07021	133852.0
107.02631	2496.0
107.08584	220780.4
109.04061	2823.8
109.06534	12884.8
109.10146	240823.6
111.08076	44767.8
111.08913	1619.4
111.11725	10143.3
113.0964	4174.0
117.06989	18927.5
119.08568	205112.6
121.0293	2892.2
121.06505	4104.5
121.10133	217670.9
123.0807	10833.4
123.11696	96180.6
125.09646	20104.6
129.06985	6672.6
131.08551	65797.1
133.01871	3446.4
133.10118	250593.3
133.17955	2624.7
135.07999	4796.2
135.11678	149421.9
135.51849	2371.3
137.09581	15811.2
137.13234	28488.3
139.04985	3747.4
139.11174	27110.1
141.06958	2388.8
142.078	3767.5
143.08534	36216.5
144.09344	5603.0
145.10112	193012.3
147.11674	175962.7
149.0963	11887.6
149.13242	103021.6
151.11159	22174.2
151.14822	9606.4
153.1266	2536.4
155.01038	10311.9
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156.09306	7064.3
157.1011	86373.6
158.10912	6048.4
159.00955	2856.1
159.11671	227669.6
160.12529	4306.1
161.09651	4155.0
161.1324	140017.6
163.11226	18558.6
163.1478	52094.5
165.12714	18394.0
169.10101	28048.8
170.10812	7310.6
171.11684	81110.3
172.12469	4468.3
173.13243	150554.9
175.112	4826.9
175.1481	105553.5
177.12717	14215.6
177.16371	55006.8
179.14299	4773.1
181.10147	6214.4
183.11711	35006.3
184.12421	8974.3
185.13251	69270.0
186.14069	4336.1
187.14809	130859.4
189.13144	4459.9
189.16367	111821.7
191.14279	19732.5
191.17888	26207.8
193.15852	8255.9
195.11731	10783.7
196.12524	4894.5
197.13248	42835.6
198.13951	3772.2
199.14793	106736.5
201.01027	3205.2
201.16364	270521.3
203.14372	9783.4
203.1794	107454.3
205.15886	32128.3
205.19487	5051.4
207.11798	4850.6
207.17459	3864.2
209.13214	14029.6
210.14012	4527.3
211.14793	49172.4
213.1403	2814.8
213.1636	90974.4
215.14246	8559.2
215.17938	130502.0
217.15869	18690.3
217.19479	27473.2
219.17442	40360.1
221.13234	2648.2
222.14095	2544.3
223.14815	16410.4
224.15608	4453.2
225.16367	48781.9
226.17044	14215.4
227.17914	85904.1
228.18669	13359.6
229.15828	7752.3
229.19498	35597.3
231.17336	13800.8
233.1897	27328.6
235.14702	3143.1
237.16283	11853.5
239.17905	38262.2
241.16455	3080.8
241.19464	38728.9
243.17369	8856.0
243.21092	15261.2
244.18187	3128.3
245.19003	7985.2
247.20584	3892.2
251.17946	19687.7
253.19473	42651.8
254.20367	6025.5
255.21072	48755.2
257.18982	10427.9
257.22583	7133.1
259.20535	7511.0
263.17859	3616.1
265.1947	17227.4
267.17661	2035.6
267.21039	50544.3
269.18988	7984.0
269.22607	28251.9
271.20599	10789.6
271.24008	2989.5
273.22186	5041.4
277.1947	3464.4
279.2103	14756.7
281.22583	31092.0
283.20587	8664.1
283.24225	11246.4
285.22192	11278.5
291.21002	4786.1
293.22617	10782.0
295.24149	11376.2
297.22116	9137.3
297.25665	3148.2
299.23553	5573.2
305.22556	2980.1
307.24136	8479.8
309.25674	6478.5
311.23691	10328.2
313.25137	7944.6
319.24283	5945.0
321.25772	8404.0
323.23578	2898.4
323.27399	5344.6
325.25302	8103.0
327.2673	8691.9
333.2572	4895.5
335.27222	7042.7
337.25256	3487.0
339.26907	4151.3
347.27167	6069.1
349.2916	2985.0
351.26672	7407.7
361.28885	5502.1
363.30557	17851.4
365.28333	10108.4
379.2981	7291.4
403.28143	3895.4
403.33539	38257.4
421.34583	307073.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CX
PEPMASS=421.345762
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0615; sirius atomic difference: 7C, 6H, -3O; buddy atomic difference: 7C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CX
SCANS=951
ADDUCT=[M+H]+
EXACTMASS=420.33846207
FORMULA=N/A
SPLASH=splash10-00xr-0982800000-e1dc1d4e2d3e0eaf8877
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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78.35461	20.0
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85.10109	1244.0
85.25429	76.0
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93.0405	20.0
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96.0853	96.0
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105.89606	20.0
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108.93725	232.0
109.10211	1088.0
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113.12679	244.0
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128.35635	72.0
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150.02571	588.0
151.09618	428.0
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421.51776	104.0
421.75861	48.0
422.23642	264.0
422.28326	200.0
422.34985	2816.0
422.40649	96.0
422.44479	60.0
422.56738	76.0
422.60419	56.0
422.72739	108.0
422.81262	316.0
422.90747	40.0
423.03342	60.0
423.14792	188.0
423.2338	180.0
423.36295	804.0
423.43298	240.0
423.6347	56.0
423.67828	136.0
424.05219	104.0
424.27628	264.0
424.36581	108.0
424.42221	208.0
424.52313	148.0
424.62552	64.0
424.77713	212.0
425.00659	80.0
425.0517	36.0
425.12546	84.0
425.17245	156.0
425.22797	112.0
425.34991	408.0
425.38376	128.0
425.71594	100.0
425.87595	176.0
426.2822	168.0
426.36841	100.0
426.76257	36.0
426.90222	136.0
427.30899	64.0
429.62994	92.0
433.54944	152.0
434.88339	64.0
436.15295	36.0
437.91098	168.0
438.35626	192.0
449.49814	96.0
462.15076	20.0
462.35593	140.0
479.44351	140.0
503.22946	220.0
531.21405	96.0
537.01245	20.0
545.77362	20.0
584.67645	128.0
643.10938	20.0
647.77631	68.0
652.93756	184.0
662.20056	20.0
677.18195	84.0
686.17725	112.0
694.99078	20.0
763.60742	160.0
764.29431	88.0
773.4231	20.0
825.5365	108.0
850.21179	20.0
864.04681	20.0
878.99518	20.0
887.93573	20.0
904.22394	100.0
937.42102	44.0
1103.24524	20.0
1168.40442	20.0
1173.09131	172.0
1230.34424	20.0
1317.33044	20.0
1430.93091	60.0
1463.07861	20.0
1483.46802	20.0
1583.36023	40.0
1619.59094	20.0
1825.17529	20.0
1876.38831	20.0
1992.55737	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CY
PEPMASS=421.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0657; sirius atomic difference: 7C, 6H, -3O); spectral match to CCMSLIB00010125929, "1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2,10>.0<5 ,9>.0<14,19>]henicosane-5-carbaldehyde CollisionEnergy:205060" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CY
SCANS=952
ADDUCT=[M+H]+
EXACTMASS=420.3427
FORMULA=N/A
SPLASH=splash10-0aca-2930000000-d9f8797f0d948f64c4d3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05495	21062.3
57.07058	37776.2
64.10953	17329.1
64.11326	27360.8
67.05501	22851.5
69.07056	48567.2
71.08625	15028.8
79.05474	14001.4
81.07043	91369.9
82.44611	2808.6
83.04971	6210.9
83.08611	26652.6
84.08955	3118.0
85.10149	7446.8
89.06031	31328.1
90.39268	3018.0
91.05457	12102.2
93.07036	50570.3
93.66244	2854.5
95.086	152697.1
96.08923	6373.4
96.77428	7174.2
97.06519	4915.8
97.10141	25346.4
99.08092	3815.4
105.07021	52822.4
107.08586	109485.8
109.09416	6095.2
109.10149	148070.4
109.12186	3253.2
110.10488	12574.0
111.08091	3699.1
111.11706	13382.5
119.08573	83299.5
120.08915	3423.6
121.10143	130152.3
121.10989	5831.9
122.10474	4579.9
123.08054	12864.9
123.117	84101.3
131.08583	31135.7
133.08607	3238.8
133.10133	96902.5
134.1048	5729.3
135.08098	5170.6
135.10735	6557.8
135.11691	112881.5
136.12041	12828.4
137.09618	12929.4
137.13246	39943.2
138.13637	4491.2
143.08522	7290.2
145.10133	76652.9
146.10495	5786.2
147.11691	83929.6
148.11974	6351.9
149.09615	7057.7
149.13275	72268.2
150.13635	4665.2
151.11143	5184.1
151.14812	11511.3
155.02859	2817.7
155.08524	3155.0
157.10077	28578.2
159.11708	86678.7
160.12077	6170.5
161.09651	6649.0
161.13258	86955.7
163.11189	7621.4
163.14816	54739.3
165.12796	5083.0
169.10138	5636.6
171.1172	38648.6
172.12083	4192.2
173.13264	79013.9
174.13681	4836.5
175.1115	7310.7
175.14825	79604.1
176.15213	5817.3
177.12726	12084.8
177.1633	31868.6
179.14326	3645.0
179.3486	3095.3
183.11668	5223.8
185.13213	30272.9
187.14832	89080.6
187.28719	2987.8
188.15199	13334.6
189.12758	13777.2
189.16365	57585.7
190.16885	6059.4
191.14336	16852.5
191.17964	13530.0
197.13258	12520.3
199.14832	45304.8
200.153	4613.1
201.1638	92138.9
202.16679	11590.7
203.14348	12815.6
203.17931	48057.1
204.18405	3651.8
205.15889	13785.5
205.19572	3994.1
209.13174	5075.5
211.14848	16820.1
213.05197	3206.9
213.16388	43428.0
215.14331	15503.9
215.17899	64134.2
216.18245	5916.1
217.15845	21563.9
217.19469	18072.4
223.14795	5887.1
225.16434	19748.4
227.17963	18105.9
228.18359	3172.6
229.19528	38189.9
231.17444	5783.1
231.21037	5206.1
233.19081	4549.9
237.16367	5353.8
239.17966	21144.9
241.19489	22215.0
243.17349	5452.1
243.21074	14436.3
245.1898	7113.7
251.17932	7737.0
253.19514	20042.1
254.20079	4368.3
255.21011	23471.7
257.19055	7772.8
257.22549	4729.1
265.1962	3978.1
267.21082	28612.8
268.21448	4146.2
269.19058	3502.9
269.22632	20127.1
279.20901	7275.7
281.22714	6622.5
283.20523	13174.9
283.24039	4918.4
285.22104	4080.1
293.22748	7533.2
294.22501	4250.2
295.24219	5034.6
307.24265	4187.4
309.25894	4524.3
311.2374	4551.9
319.24139	3791.8
325.25198	4161.9
333.25717	6300.2
335.27243	12239.2
339.2663	3181.6
347.27164	4711.2
351.26901	5736.6
361.29111	3962.1
363.30472	7068.0
365.28409	4561.2
378.284	3420.4
403.33658	30014.8
420.33533	14424.2
421.3472	97652.7
422.34702	23110.8
429.38797	3665.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002CZ
PEPMASS=421.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0657) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002CZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002CZ
SCANS=953
ADDUCT=[M+H]+
EXACTMASS=420.3427
FORMULA=N/A
SPLASH=splash10-00di-0941100000-720500b42eae7de65cb4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.0704	5093.7
105.48962	3072.4
107.08582	29155.5
109.10143	42940.7
111.11685	6598.2
119.08548	19233.9
121.10111	37993.9
123.11665	29086.0
125.09606	4083.8
133.08562	3936.3
133.1012	15844.3
135.08095	3528.2
135.11674	41521.2
137.13229	23462.6
145.10112	15889.7
145.86972	2876.9
147.11679	18038.8
148.13414	3089.2
149.1324	37427.3
151.14774	3821.7
157.10118	12615.1
158.2749	2740.7
159.11656	19333.8
161.13255	16370.2
163.11182	5694.3
163.14778	18106.7
171.11647	17048.4
173.13161	22975.2
175.11099	3900.0
175.14761	11892.7
175.17755	2963.4
177.12769	5055.1
177.16362	18903.3
183.13515	2631.4
185.13281	6059.4
187.11151	3632.4
187.14803	15883.9
189.12738	5842.7
189.16341	13368.2
190.27112	2715.8
191.14325	6730.3
191.17928	46593.9
193.71159	3131.6
197.13228	4064.8
199.14723	6893.0
201.12706	6100.3
201.16353	17649.4
203.144	3669.2
203.17784	7058.6
205.15808	3826.7
211.14693	4411.4
213.16302	11218.8
215.1429	6011.0
215.17935	15130.5
217.15775	13414.9
225.16322	11668.4
227.14302	4521.0
229.15877	31140.3
229.19374	11870.8
231.1745	14253.7
239.18022	6623.0
241.19511	5916.6
243.17401	16579.3
243.2106	10867.0
245.2261	3843.2
253.19402	3102.6
255.17397	3566.0
255.21002	5368.4
257.18933	22496.0
257.22742	3418.9
265.19565	3146.3
269.18903	11289.7
269.2251	5695.0
283.20541	22862.9
283.23825	5808.9
293.22626	5183.6
297.22162	5341.7
307.23999	3994.4
311.23691	13916.7
325.25204	29048.0
335.2735	23137.1
337.2515	20967.0
351.26657	12032.4
403.33469	34224.4
410.85944	3000.7
421.3508	83370.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002D0
PEPMASS=421.346222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0619; sirius atomic difference: 7C, 6H, -3O; buddy atomic difference: 7C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002D0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002D0
SCANS=954
ADDUCT=[M+H]+
EXACTMASS=420.338921923828
FORMULA=N/A
SPLASH=splash10-0udi-0469400000-0046e0d000f1fda18ebf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
118.72293	2162.2
119.46468	1958.3
120.19782	2543.0
124.51479	2169.2
137.06297	2220.9
145.10039	2366.6
159.11624	6128.7
161.5358	2427.9
171.11623	3724.1
171.18236	2471.4
173.13246	4243.5
173.41534	12071.5
180.25282	2908.8
193.88515	2880.4
195.12163	5935.5
201.16301	9251.3
201.52962	2728.6
203.1786	6615.1
206.86177	2980.3
213.1633	3318.1
217.15866	4588.7
226.68022	2582.8
227.17946	3311.6
228.58125	2739.4
233.19011	2982.0
257.22659	3281.1
267.20956	4584.4
269.22363	3625.3
272.06107	2922.5
281.2247	6327.7
283.24341	3676.4
285.21927	3577.8
293.22525	5899.8
295.2413	5510.1
297.03616	3168.9
300.0549	13841.7
301.05643	4821.3
307.24158	3206.1
309.25809	4893.6
311.01752	4441.3
325.25259	3863.7
327.26807	3650.1
330.14127	2962.4
339.26999	6598.9
345.00858	3279.5
347.26978	4271.4
359.21954	3983.9
363.3042	4499.0
365.28271	5839.4
374.09378	12736.9
375.09805	2866.5
376.25916	7912.5
377.26428	3862.0
377.32724	14676.1
392.09897	4146.2
402.26349	5797.4
403.33557	37612.3
404.33771	12069.3
409.10257	3172.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002D1
PEPMASS=421.346252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.062; sirius atomic difference: 7C, 6H, -3O; buddy atomic difference: 7C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002D1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002D1
SCANS=955
ADDUCT=[M+H]+
EXACTMASS=420.3389524414061
FORMULA=N/A
SPLASH=splash10-0udi-0496500000-501b0f85ef4811720a54
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
123.11603	3241.0
125.92534	1829.2
133.10091	3782.9
135.1162	3123.2
136.84009	2225.2
141.72308	2008.2
142.1207	2043.1
145.1013	4441.3
147.1162	5838.5
149.13228	3520.8
154.2562	2209.9
157.10104	3787.1
159.11623	7025.9
161.13199	3701.5
165.1274	3114.6
171.11621	4169.0
173.13243	5329.3
173.40918	18758.3
173.41777	4140.9
176.15077	2351.0
184.13303	3377.5
187.14766	5831.1
189.1638	2990.1
195.57309	3059.0
199.14854	5269.5
201.16298	14982.4
202.16701	2388.7
203.17857	9558.2
209.13258	3616.1
210.14786	3131.2
210.73299	2345.3
211.14749	3263.1
213.16327	7358.6
215.17923	3653.7
217.15862	5015.7
219.17416	2905.0
227.17941	7513.6
229.19476	6830.3
231.17474	3800.0
239.14833	6185.2
241.19461	3265.1
243.21025	3557.9
245.18941	2522.2
253.19466	6380.0
255.21181	7992.0
257.22656	5027.5
259.20477	2466.6
265.19479	3449.6
267.20953	8022.4
269.22595	9171.3
271.20535	4101.3
271.2413	3521.6
279.20993	2639.6
281.2272	14081.6
282.23004	5575.2
283.20499	4038.9
283.24081	6948.4
285.21924	8146.7
287.23676	3181.6
290.09637	3150.3
293.22522	7502.0
295.24124	16411.4
296.24612	3844.3
297.22037	8565.3
299.23611	6140.7
307.24155	3145.1
309.25806	4862.6
311.2355	4340.9
311.27087	3369.8
312.1218	3223.3
313.25284	4017.6
319.24313	2840.6
323.27438	3166.0
325.25253	4198.4
327.26801	4059.8
328.27478	10931.1
333.25815	3906.1
335.27277	7283.1
337.2525	2733.1
339.26657	8665.8
340.27197	3026.1
343.22635	4475.8
347.27319	8009.2
349.29022	5223.6
351.26831	5686.6
352.20334	3067.9
352.27432	3256.8
353.28464	16002.0
363.30414	16440.6
364.3063	2706.8
365.28265	11184.0
366.28928	4299.5
375.21893	4654.4
377.23276	8373.1
377.32327	9614.8
379.29855	3647.2
402.02097	2866.4
402.26776	8608.3
402.30676	2427.9
403.2442	3851.4
403.33551	83460.2
404.09329	2527.5
404.24597	2835.0
404.33765	32041.6
405.35226	3974.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002D2
PEPMASS=421.346476
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0622; buddy atomic difference: 7C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002D2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002D2
SCANS=956
ADDUCT=[M+H]+
EXACTMASS=420.33917608
FORMULA=N/A
SPLASH=splash10-00xr-0791700000-700d00b2a12d8dddb7f4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.1027	448.0
89.06201	264.0
93.06891	360.0
95.08647	724.0
98.10469	212.0
99.88185	160.0
103.05374	268.0
105.07153	264.0
105.14694	52.0
106.89297	172.0
107.04718	304.0
107.06775	424.0
107.08629	384.0
109.09881	424.0
110.10042	212.0
111.11443	188.0
113.12891	104.0
113.4696	20.0
117.44473	20.0
119.08264	240.0
121.09872	528.0
122.91675	132.0
123.0799	80.0
123.11739	232.0
125.05728	164.0
127.14789	204.0
128.15077	140.0
133.10004	520.0
133.4342	84.0
133.79039	60.0
134.08948	208.0
135.065	140.0
135.11496	420.0
137.09647	264.0
137.13605	124.0
139.14311	60.0
141.1246	196.0
141.16711	36.0
142.05899	184.0
142.91563	164.0
143.08942	200.0
144.08731	240.0
147.11606	220.0
149.02213	476.0
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562.05206	20.0
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672.20996	20.0
686.75574	20.0
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707.40356	20.0
780.35126	20.0
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1008.60486	116.0
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1622.56689	80.0
1716.21021	20.0
1750.43347	20.0
1754.84448	68.0
1954.22009	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002D3
PEPMASS=421.346637
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0623; sirius atomic difference: 7C, 6H, -3O); spectral match to CCMSLIB00010125929, "1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2,10>.0<5 ,9>.0<14,19>]henicosane-5-carbaldehyde CollisionEnergy:205060" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002D3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002D3
SCANS=957
ADDUCT=[M+H]+
EXACTMASS=420.339337270975
FORMULA=N/A
SPLASH=splash10-0ab9-2930100000-e4c6203a07db943507d6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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71.08585	3787.6
72.69588	2056.2
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81.06527	2844.1
81.07005	56181.6
83.04934	6244.5
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85.06479	3446.0
91.05422	9323.0
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97.06483	7438.8
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103.17973	1797.2
105.03352	57103.2
105.06987	33872.6
107.08547	74963.3
109.0648	4272.7
109.10118	149797.1
111.08044	6458.4
111.1169	7858.5
112.03925	6046.0
117.07004	5916.9
118.45638	1658.8
119.04923	3007.4
119.05964	1746.3
119.08553	64471.5
121.06505	2160.0
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123.08067	11064.4
123.11681	38852.0
125.09618	6917.2
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133.06464	3814.2
133.1011	60336.9
135.08043	12521.2
135.11671	51101.8
135.12704	2831.2
137.09624	12297.0
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139.11145	4424.1
140.03415	26178.4
141.03731	5727.8
143.08549	12918.8
143.51218	1842.1
145.10118	65908.5
147.02652	1730.5
147.04413	2439.6
147.08005	5750.5
147.11681	54154.7
148.04791	2018.2
149.09633	9842.4
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151.11165	5379.3
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153.05449	12707.5
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157.10121	21077.5
158.10966	2743.3
159.08051	2438.2
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161.13242	42495.6
163.11188	18174.9
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165.12735	6085.4
167.07045	2654.7
169.01291	3176.7
169.10101	8006.4
171.11691	25857.1
173.02095	27348.3
173.09604	4157.8
173.13234	55165.6
174.14	1869.5
175.1116	8687.4
175.1481	38229.2
177.12779	10629.8
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179.14378	2397.3
181.10097	1648.3
183.11635	11758.7
185.09598	1904.7
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187.11177	7188.3
187.14803	56353.0
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191.07043	2533.3
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193.08624	5800.5
193.15784	2391.0
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199.11143	2596.3
199.14806	28679.3
201.12817	4098.1
201.16357	91142.5
203.14305	6532.9
203.17912	32074.9
205.04883	2441.3
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205.19417	2519.3
207.17429	3305.3
209.1328	4417.3
211.11079	2689.5
211.14771	11481.2
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213.16367	26154.8
215.14642	10876.8
215.17941	62123.7
217.12436	2664.3
217.15854	7260.9
217.19527	9336.4
219.17471	9966.2
223.14798	6623.7
225.16444	12219.1
227.14447	2326.7
227.18001	13950.7
229.0488	5240.0
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231.17426	11150.5
231.21078	2566.3
233.18826	3844.7
237.16423	6237.1
239.17912	10239.6
241.1586	2132.1
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243.17322	4194.9
243.21095	6718.0
245.19	4339.0
251.17935	8164.8
253.16057	2005.2
253.19473	9634.5
255.17554	3522.4
255.20988	6427.9
257.18942	4741.7
257.22748	4084.2
263.18021	3011.6
265.19476	6296.6
267.13901	2098.8
267.17966	1674.6
267.21173	8698.7
269.19052	6578.2
269.22604	10062.0
271.16818	2927.1
271.20599	5170.2
277.19659	3042.2
279.21097	2811.6
281.19135	3315.5
281.22659	8277.2
283.20645	4552.1
283.24231	6340.3
291.20953	3375.2
293.23148	3673.4
295.24222	5421.4
297.22141	2248.1
297.25693	2607.6
299.23782	3889.4
307.2431	3866.1
311.23517	5675.2
315.23376	2529.9
321.25906	2415.6
323.23758	2539.3
325.25424	4397.0
333.25708	2589.4
335.16229	8884.3
335.27194	3385.2
337.25195	5231.1
347.16281	3887.0
347.27335	3752.8
351.26877	4836.6
363.30487	9622.5
365.28406	6029.4
379.30048	4464.4
385.21652	3582.6
393.35516	2167.1
403.22372	12427.4
403.33823	17657.6
421.23364	12245.7
421.2789	54094.9
421.34628	189021.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002D4
PEPMASS=421.346605
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0623; buddy atomic difference: 7C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002D4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002D4
SCANS=958
ADDUCT=[M+H]+
EXACTMASS=420.33930486
FORMULA=N/A
SPLASH=splash10-00di-0953600000-a38bc01cac07c3955211
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.05005	18.0
95.08506	99.0
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120.08743	28.0
121.06271	27.0
121.09924	85.0
123.07959	14.0
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128.06435	31.0
131.08406	85.0
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137.13397	16.0
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142.07683	36.0
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147.11795	18.0
149.09227	23.0
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422.16406	22.0
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423.29605	24.0
423.3299	32.0
423.35886	54.0
423.40475	21.0
424.36807	12.0
424.44962	17.0
425.33261	27.0
428.72379	13.0
441.75946	26.0
481.24985	22.0
531.26221	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002D5
PEPMASS=421.346664
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=44.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0624; sirius atomic difference: 7C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002D5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002D5
SCANS=959
ADDUCT=[M+H]+
EXACTMASS=420.33936378
FORMULA=N/A
SPLASH=splash10-00di-1961400000-d640334cd10597d9be72
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002D6
PEPMASS=421.346615
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0623; sirius atomic difference: 7C, 6H, -3O; buddy atomic difference: 7C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002D6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002D6
SCANS=960
ADDUCT=[M+H]+
EXACTMASS=420.33931453
FORMULA=N/A
SPLASH=splash10-00di-0892700000-8415af0ce7994a19c799
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002D7
PEPMASS=421.346766
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0625; buddy atomic difference: 7C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002D7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002D7
SCANS=961
ADDUCT=[M+H]+
EXACTMASS=420.33946573
FORMULA=N/A
SPLASH=splash10-00xr-1973700000-1414040a17d821c50710
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1916.46387	20.0
1938.79077	20.0
1992.79468	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002D8
PEPMASS=421.34687
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0626; sirius atomic difference: 2C, 6H, 2N, -1O; buddy atomic difference: 7C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002D8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002D8
SCANS=962
ADDUCT=[M+H]+
EXACTMASS=420.33956955
FORMULA=N/A
SPLASH=splash10-00di-0952700000-47a2c2d8048302150cc4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08485	28.0
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423.1351	21.0
423.29755	67.0
423.32315	66.0
423.35608	63.0
423.43445	21.0
424.36835	30.0
424.77258	12.0
425.34515	39.0
429.20697	16.0
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451.02194	21.0
465.26239	16.0
549.36322	17.0
612.30792	18.0
614.38574	25.0
657.37164	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002D9
PEPMASS=421.347898
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0636; sirius atomic difference: 7C, 6H, -3O; buddy atomic difference: 7C, 6H, -3O); spectral match to CCMSLIB00010125929, "1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2,10>.0<5 ,9>.0<14,19>]henicosane-5-carbaldehyde CollisionEnergy:205060" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002D9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002D9
SCANS=963
ADDUCT=[M+H]+
EXACTMASS=420.34059795528
FORMULA=N/A
SPLASH=splash10-00di-4931300000-95a32fae93ae4f2ac21a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.22975	1947.8
55.0547	3343.6
57.07046	11460.3
67.05471	3843.8
69.07036	7691.1
71.08589	13059.5
72.31585	2010.8
78.16724	1868.8
78.62782	1707.3
79.11906	2065.3
81.07003	14080.2
83.04919	2434.3
83.08583	7315.1
85.10143	8519.8
86.21658	1936.2
89.05987	12397.3
93.07027	6038.2
95.0856	22151.9
97.10142	2810.7
98.73164	2018.3
105.07002	6337.4
107.08546	10258.3
109.10136	14226.5
111.11699	6712.5
119.0856	15478.3
121.10129	16061.5
123.08041	3529.3
123.1166	17805.2
125.09689	2398.5
125.13201	2774.9
131.08589	2664.8
133.08624	8055.3
133.10143	8589.0
135.11667	10250.8
137.13268	4968.7
145.10143	6142.2
147.11726	12437.0
149.13275	7580.5
157.10168	3619.7
158.61612	2066.4
159.11708	10933.1
161.13293	9193.4
163.14854	6648.2
169.35794	2447.1
171.1172	4199.6
173.13307	8379.8
175.14848	8521.9
177.12851	3128.8
177.1638	4864.1
179.142	2286.8
179.41924	2233.6
183.11707	2625.1
185.13223	3410.4
187.14876	5594.6
189.12799	2775.0
189.16376	4808.1
191.14348	5100.6
192.80095	2092.5
193.16042	4919.3
195.12308	2260.3
199.14865	4751.0
201.16476	5552.6
203.14372	3383.5
211.14828	3702.1
213.16522	3902.8
215.14377	4421.8
215.18008	5813.5
217.15962	2447.9
217.19696	5206.4
223.14844	3476.5
227.18044	3288.2
229.19658	6023.1
231.21161	4112.5
237.16467	2486.0
239.14864	2977.1
243.21143	8659.9
245.22726	4796.3
255.21107	4199.6
269.22723	6620.0
281.22745	3722.0
283.20804	4149.7
283.24139	4443.9
293.22635	3151.8
307.24545	2797.8
319.23102	2113.5
325.25162	14578.5
351.2666	9763.2
403.33545	6454.7
421.34802	84951.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DA
PEPMASS=421.347692
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 42.0634; sirius atomic difference: 7C, 6H, -3O; buddy atomic difference: 7C, 6H, -3O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DA
SCANS=964
ADDUCT=[M+H]+
EXACTMASS=420.340391954365
FORMULA=N/A
SPLASH=splash10-00di-0960200000-0ab55b012c20ac199a65
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
99.00162	0.0
99.0028	0.0
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99.00517	0.0
105.06001	0.0
105.0613	0.0
105.06259	0.0
105.06389	0.0
105.06518	734.9
105.06647	5262.8
105.06776	15659.4
105.06905	26884.8
105.07035	33229.6
105.07164	24599.1
105.07294	13880.4
105.07423	4341.6
105.07552	1027.7
105.07687	0.0
105.07816	0.0
105.07945	0.0
105.08074	0.0
107.0753	0.0
107.07663	0.0
107.07796	0.0
107.07929	0.0
107.08062	2085.6
107.08195	11282.2
107.08328	31193.1
107.08461	52688.9
107.08594	63674.6
107.08727	46439.6
107.0886	25758.1
107.08993	7854.6
107.09126	1949.1
107.09264	0.0
107.09397	0.0
107.0953	0.0
107.09663	0.0
109.05611	0.0
109.05748	0.0
109.05885	0.0
109.06022	0.0
109.06158	2494.8
109.06295	5551.0
109.06432	7887.6
109.06569	7620.1
109.06705	4875.1
109.06842	1755.1
109.06969	0.0
109.07107	0.0
109.07243	0.0
109.0738	0.0
109.08884	0.0
109.09021	0.0
109.09158	0.0
109.09295	0.0
109.09431	2519.4
109.09568	4542.8
109.09705	19087.5
109.09842	64421.5
109.09978	116251.2
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421.21445	2019.3
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677.38666	2273.6
677.40784	4521.8
677.42902	5998.3
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END IONS

BEGIN IONS
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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478.33582	12.0
490.3613	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DC
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002DC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DC
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ADDUCT=[M+H]+
EXACTMASS=421.3427
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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125.05996	2090.2
125.0962	7542.0
127.07536	3899.5
127.11211	2446.1
129.05472	2710.3
129.07011	4117.1
131.08553	10998.6
131.11797	11187.4
132.08882	1461.5
133.06488	1952.7
133.10129	16489.8
134.1048	2298.5
135.07617	1167.0
135.08047	7880.7
135.11688	9903.4
137.05984	12215.9
137.09621	6894.6
137.1328	1653.5
139.07565	4808.5
139.11192	5698.5
140.10693	1327.1
143.08572	12022.6
144.08095	1422.5
145.10133	22466.3
146.10515	2437.0
147.0442	1543.9
147.08064	4178.4
147.11696	17703.1
149.09605	7597.2
149.13255	7478.2
151.07547	4419.5
151.1122	4208.6
153.09117	4031.1
155.07071	1530.2
155.08568	4712.7
155.10683	2716.1
157.08647	1866.6
157.10185	11719.9
158.10551	1368.4
159.11708	15770.9
160.12054	2878.3
161.05995	1591.8
161.09647	5511.1
161.13271	9170.8
163.07574	3316.3
163.11211	5444.7
163.14836	2861.5
165.09109	2417.5
165.12758	3872.3
166.08669	2327.6
167.07079	1662.6
167.10681	4465.4
169.08624	4019.3
169.10153	5565.4
171.0806	1510.6
171.117	9692.5
172.12047	1846.0
173.0966	2307.6
173.11761	3701.5
173.13292	8413.1
174.13655	2371.4
175.11211	5856.5
175.14845	2653.5
177.05501	3024.1
177.09113	2096.2
177.12781	3865.1
179.10684	3123.3
180.10205	6342.9
181.08611	1752.3
181.12254	2253.1
183.11671	7001.0
185.09694	2404.1
185.11743	1637.7
185.13289	5197.3
187.1122	2238.0
187.14828	5862.0
189.05504	2211.7
189.09132	1895.3
189.12814	3132.6
189.16435	2144.2
191.0701	1706.0
191.1069	3997.7
191.14285	8029.5
192.10156	1701.7
193.12268	2568.9
195.11714	3424.8
195.13838	2981.6
197.08078	1284.8
197.11819	1628.1
197.13257	10947.6
198.136	1489.0
199.13255	1344.1
199.14835	8776.7
201.12749	4340.3
201.16385	4301.9
203.10773	1680.0
203.14349	2320.4
203.18044	1889.0
205.12259	2521.0
206.08153	1926.7
207.13821	2524.0
209.1176	1543.1
209.13287	9324.4
209.15395	5368.4
210.15674	1420.8
211.11148	1618.2
211.14838	17232.3
213.12767	3458.6
213.16396	14923.6
214.16765	1822.3
215.14371	1650.2
215.17993	5874.9
217.15942	1434.9
219.13783	1691.7
221.13348	1230.5
223.13333	1653.2
223.14882	6467.2
225.12798	3720.9
225.16391	12708.5
226.16777	2931.8
227.14319	8155.8
227.17982	3320.5
229.05183	1386.8
229.12328	1481.4
229.15901	8452.2
231.138	2994.4
231.17468	4154.7
235.14845	5480.4
237.16388	3521.3
239.14418	2110.7
239.17955	3155.1
241.12239	2573.8
241.15901	1586.7
241.19655	2164.0
243.13849	12889.6
243.17482	4107.2
245.15408	4663.0
247.13306	1505.5
247.16951	2627.2
249.16454	2768.5
251.14362	1884.4
251.1796	8057.0
253.15921	7828.8
253.19516	15912.0
254.19875	2220.3
255.17505	3593.8
255.21098	29793.7
256.17825	4333.0
256.21439	3114.1
257.15396	3813.5
257.19095	3659.3
259.10867	1928.4
259.16919	2298.5
260.12933	2464.7
261.14859	1413.7
261.16409	1630.2
263.08133	3540.6
263.18027	1825.0
264.12381	1947.9
265.15955	1738.6
266.1012	1307.1
267.17441	2300.9
269.1543	2634.6
269.19052	3617.2
271.16959	7263.0
271.20645	6476.1
273.18546	3817.7
273.22122	2216.8
275.20166	4636.4
277.15521	6370.4
279.17383	1968.5
279.2113	4720.0
281.09314	2409.1
283.24231	9599.7
285.18552	3344.2
289.18008	1382.7
289.21616	2019.8
291.19556	4301.9
291.21072	2438.9
293.19006	4144.3
293.21115	2563.2
293.2254	5887.2
295.20444	1946.7
299.20328	1468.1
301.25296	1543.4
305.22678	6415.7
305.24466	1923.4
307.22675	2171.5
307.24243	6694.0
308.24615	1468.5
309.18655	1528.5
309.20554	2663.6
311.20169	2770.4
311.23495	3426.2
315.19614	1964.6
315.21182	2959.5
317.22726	4251.4
323.23819	8445.7
324.24094	3025.4
325.21539	1780.7
325.2525	10636.7
327.19684	1495.8
327.23315	1533.5
333.2218	8336.1
334.22525	2892.5
335.23779	15870.3
341.24808	5750.9
351.23218	19324.4
352.23712	6896.6
352.26422	7454.1
353.21399	1573.2
353.24786	24752.5
354.25098	3488.5
359.258	1406.3
363.30643	1522.3
369.24271	29752.0
370.24677	11115.8
370.2746	6015.3
371.2587	24681.8
372.26184	3168.5
387.25369	14473.5
388.25668	6431.5
388.28342	2274.9
389.26825	12709.5
404.24655	1907.1
405.26349	12353.1
406.26712	2571.9
407.27908	3603.6
423.20081	2182.0
423.23517	3278.2
423.27087	7824.2
423.32303	1886.0
424.27274	3394.7
425.21176	2313.3
425.25156	3421.2
425.302	1568.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DE
PEPMASS=423.273183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 43.9889; sirius atomic difference: 1C, 2O; buddy atomic difference: 1C, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DE
SCANS=968
ADDUCT=[M+H]+
EXACTMASS=422.265883370259
FORMULA=N/A
SPLASH=splash10-0pvj-3953000000-595b57c2a5a2b48d66c0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.8824	1150.4
52.26758	1076.0
53.41942	919.2
53.42278	1039.6
55.05478	5420.1
57.034	1657.0
57.07044	2444.3
57.10292	1112.9
59.04968	1641.2
59.472	1081.0
59.57434	1185.8
67.05465	10119.9
69.03391	2542.1
69.07028	8356.9
70.06552	4770.1
70.0875	1028.7
71.04953	4616.5
71.08597	2819.3
71.51263	1064.2
72.08115	4700.7
73.06517	1520.3
74.89093	1041.0
74.97765	1070.9
76.88157	1137.8
78.0172	1120.0
79.0545	5174.6
81.07011	22517.6
83.04927	11225.0
83.08575	6319.5
84.08102	4879.2
85.06505	7340.6
86.09655	4391.8
88.03951	12778.8
91.0544	3630.8
91.80836	1367.6
93.06993	18284.5
94.0733	2263.6
95.04926	8133.8
95.08558	23706.4
96.08891	1438.0
97.06491	6407.0
97.1013	3045.6
98.06052	1393.0
99.04412	9436.9
99.08059	3940.5
100.07578	5446.5
101.05988	6641.0
103.03912	1207.1
105.06999	13336.9
106.07319	1288.1
107.04915	1694.0
107.08563	20684.8
109.06484	9652.0
109.10126	18915.3
110.10457	1734.3
111.05534	9362.8
111.0805	7580.4
111.11701	1596.3
112.05057	2133.3
112.07509	1222.8
112.42651	1125.2
113.05973	2596.5
113.07103	2461.3
113.09585	1224.6
114.09137	7833.7
115.08671	2419.6
116.07069	5110.3
117.05443	1980.4
117.06995	3663.1
119.08562	14205.3
120.08093	5156.0
120.08894	1686.3
121.06484	4609.3
121.1012	19871.2
123.07654	1283.5
123.08025	7418.3
123.11682	9176.9
124.08401	1750.1
124.09756	1206.6
124.21245	1311.5
125.05985	3070.1
125.09624	5440.1
125.95215	1246.0
127.07534	3953.4
127.11222	1758.6
127.63529	1191.0
129.0546	3175.2
129.0699	3877.1
130.06525	1312.9
130.08633	1406.2
131.08565	12086.4
131.11784	6948.8
133.10123	16038.2
133.68788	1255.4
134.1046	1456.2
135.08058	9111.4
135.11691	12547.3
137.05971	4807.7
137.09627	5914.6
137.13271	2111.7
139.07544	4951.3
139.11182	5141.8
141.06996	1449.5
141.09116	1463.2
143.08556	7410.8
145.10121	23381.2
146.10458	2962.1
147.08066	3949.0
147.11682	16803.0
148.12038	1410.1
149.0601	1339.3
149.09641	5963.4
149.13254	5296.8
151.07556	3421.6
151.11201	4732.1
153.09119	4041.8
155.07033	3565.0
155.08591	2770.6
155.10703	2357.1
157.0864	1890.1
157.10136	14702.0
159.11699	13890.9
160.12007	2003.1
161.09615	5586.2
161.13268	12054.1
162.13591	2696.9
163.07539	1312.0
163.11174	4269.1
163.14835	3520.4
164.10661	1298.7
165.09145	2771.3
165.59796	1284.2
166.12311	1617.4
167.1066	1527.5
169.08594	8154.0
169.10146	6901.3
171.11685	10985.6
172.12057	1974.1
173.09624	4623.3
173.13274	12082.7
174.13628	2087.3
175.076	1650.0
175.11192	5518.9
175.14827	3391.7
177.09021	1465.8
177.12755	2890.0
179.10692	4734.6
180.10233	2737.2
183.1169	8707.1
184.11935	1473.5
185.09631	4596.7
185.13254	8079.7
186.07588	1157.9
187.11194	4007.2
187.14835	5870.0
189.11214	2321.5
189.12735	3703.6
189.16368	3229.2
190.12254	1652.1
191.10701	1622.3
191.14314	8435.9
193.08617	1759.6
193.12231	1857.7
195.10196	2544.9
195.1169	3564.7
195.13811	2501.7
196.89099	1269.0
197.11786	3027.8
197.13261	12192.3
199.11148	1573.8
199.14838	9581.2
201.12773	2904.2
201.16383	4408.1
203.10585	2111.4
203.1432	3448.0
203.17958	1713.3
207.1169	2473.7
207.13783	1967.5
209.1329	6953.0
209.15367	5044.8
210.157	1368.2
211.11209	1933.9
211.14833	11050.4
212.15147	1506.5
213.12767	3653.7
213.1638	17643.1
214.16718	2236.7
215.14328	3654.0
215.17982	3741.4
217.12207	1284.3
221.15405	1886.5
223.14832	4395.9
225.11238	7362.3
225.12762	2069.3
225.16402	11680.1
227.14288	4941.8
227.17923	5908.3
228.1826	1963.6
229.12268	2157.7
229.159	3244.7
230.1629	2151.2
231.13771	2085.1
231.17427	10834.9
235.14885	3637.0
237.16429	1692.9
239.14308	2698.3
239.17989	3472.9
241.15881	3217.5
241.19489	5792.3
243.13788	8112.7
243.17513	1586.4
247.16966	2300.3
249.16388	3042.3
251.14357	1464.6
251.17921	2665.4
253.15906	5631.7
253.19522	22629.9
254.19879	2397.7
255.17479	1928.4
255.21091	38145.7
256.17798	3468.2
256.2142	4014.3
257.15393	2141.4
261.14908	3670.9
263.17929	1740.0
264.12335	3252.2
269.15417	2181.9
269.18945	1791.5
271.16937	4021.6
271.20627	7209.9
273.14929	1799.5
273.18524	3799.6
273.2215	4886.6
276.20657	1420.5
277.21652	1558.2
279.17267	2002.8
279.21085	15822.4
280.21451	4495.7
283.16904	1778.1
283.24252	11805.8
284.24509	1629.2
287.16422	1956.3
289.18057	2520.7
289.21814	1328.5
290.21136	1423.8
291.19635	3558.4
293.18994	2552.5
293.22638	5565.3
297.18607	1512.6
297.22211	2502.5
301.17944	1704.0
301.25296	2172.0
305.22656	5607.6
307.20596	1422.3
307.24219	7985.1
308.24515	2579.8
309.20557	2005.3
311.23471	2553.4
313.18085	1630.8
315.19537	2401.6
315.21216	1530.6
317.22672	3981.6
323.23727	10277.4
324.24084	1411.7
325.21692	2049.9
325.25259	7028.5
333.22186	3548.6
335.23734	13124.6
336.24057	2688.1
341.24734	2989.7
342.24973	1677.9
351.23203	17525.4
352.23746	5952.4
352.26379	11748.9
353.24808	19038.5
354.25076	2485.5
359.258	3035.7
369.24268	35226.0
370.24603	9190.6
370.27411	5915.0
371.25848	10789.6
372.26273	2203.2
386.23911	1798.8
387.25342	21628.1
388.25635	8673.7
388.28409	2669.8
389.26794	7760.9
390.27115	1813.9
405.2634	8850.9
406.26477	4476.0
406.29489	2565.7
407.27814	2656.0
407.32889	1415.3
422.53839	1622.5
423.19922	1316.1
423.23822	2593.5
423.27646	3737.6
424.23782	2096.9
424.2706	2650.4
425.21521	1699.6
425.25067	2003.5
425.30255	4195.3
442.71698	1404.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DF
PEPMASS=423.273831
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 43.9895; sirius atomic difference: 1C, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DF
SCANS=969
ADDUCT=[M+H]+
EXACTMASS=422.2665311176
FORMULA=N/A
SPLASH=splash10-0udi-2965000000-911d05a93f565a206c6d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.50473	1078.9
53.34503	1049.9
53.73537	951.8
54.51794	1089.3
55.05472	6678.9
56.03157	1016.0
59.04975	1526.2
61.01115	1577.6
62.06042	1164.7
62.61808	985.5
64.07521	1174.7
67.05455	9559.6
68.05794	1276.3
69.03381	2626.8
69.07024	4737.0
70.06548	3692.5
71.04951	3885.7
72.08109	2278.5
73.0442	1091.3
78.18893	1539.3
79.0544	7388.0
81.07003	24785.7
82.07333	3014.6
82.43633	1242.0
83.04931	4431.9
83.08568	7466.2
84.96075	1212.3
85.06483	6702.1
85.77182	1263.3
86.09657	2905.1
88.03938	12822.4
89.60741	1180.0
91.05422	6762.8
91.89352	1723.9
93.06991	15083.5
94.07331	2766.5
95.04917	4072.8
95.06039	1410.0
95.08556	31810.9
96.08897	1807.7
97.0649	7387.3
97.10123	5703.5
99.04405	10139.4
99.08047	3847.5
100.07574	4142.2
101.05968	6826.1
105.06995	10275.2
107.04929	3362.5
107.08553	22182.8
108.08877	1543.0
109.0649	7005.2
109.10123	15578.2
110.10484	1346.7
111.05535	3308.7
111.08044	8213.2
111.11681	1785.7
113.07101	2356.6
114.09145	6875.7
116.07066	2494.2
117.06998	3224.7
119.07281	1327.8
119.08557	16379.0
120.08085	3390.6
120.08869	1742.7
121.06474	8140.6
121.10117	20142.8
123.08037	13426.3
123.11691	4999.6
125.05975	2906.4
125.09618	5999.5
127.0752	2789.1
129.06999	5399.3
131.08551	11536.2
131.11797	4017.6
133.06473	1652.1
133.10109	14321.7
135.08043	5793.7
135.11661	9654.1
135.34052	1281.9
136.12012	1845.8
137.04204	1915.0
137.05972	2927.3
137.09599	7877.7
139.07527	5235.4
139.11182	8827.3
141.0912	2171.2
143.07051	1871.2
143.08557	12174.0
144.08073	1621.6
144.08875	1521.9
145.1012	23062.9
146.08838	1401.5
146.10475	2232.1
147.08047	3156.1
147.11684	14967.7
148.12007	1460.4
149.09618	5097.5
149.13261	6984.2
151.07535	2898.2
151.11195	3380.3
152.58168	1414.1
153.09128	3195.9
155.07036	2071.0
155.08536	6780.9
155.10695	1683.4
156.08894	2638.8
157.10136	17347.0
158.10457	2565.7
159.08051	2697.0
159.11687	21240.4
161.05969	2638.3
161.09604	4037.6
161.13264	11607.5
162.05449	1645.2
162.09149	2736.8
163.07486	1258.9
163.11177	8826.8
163.14828	1370.6
165.09113	2266.2
165.1277	2643.1
166.12288	2647.6
167.07059	2014.0
167.10657	3583.6
168.10196	1471.9
169.08609	2428.3
169.10141	8211.6
171.08046	1486.6
171.11685	10929.4
173.09621	2465.6
173.13245	12307.4
175.09689	2170.6
175.11171	6794.9
175.14819	4437.6
176.15135	1754.3
177.09082	3065.3
177.12735	3116.7
177.16394	2048.7
179.05229	3847.0
179.10672	4104.1
179.1425	1531.0
180.10201	3092.4
181.10143	2276.9
181.12242	7383.5
183.11702	12590.2
183.60883	1182.3
185.09622	2684.3
185.11787	2091.9
185.13245	13026.9
186.13571	1803.6
187.11182	3470.6
187.14804	7345.8
188.11476	1358.3
188.15186	1991.3
189.05505	1981.7
189.091	2198.7
189.12755	3470.5
189.16379	3306.5
190.1226	1698.4
191.10683	3003.6
191.1431	4235.8
193.12219	3302.8
195.11694	4804.1
195.13768	2104.5
197.13248	13271.2
199.11194	1736.4
199.1481	15927.9
200.15157	1713.2
201.12746	2012.1
201.16411	7730.8
203.07941	1291.9
203.10742	2783.9
203.14304	2197.2
203.17944	1525.2
205.12239	2053.4
206.08086	3695.5
207.13759	1546.1
209.13225	16164.0
209.15372	4220.5
210.13574	2908.7
211.11172	2721.6
211.14818	27071.6
213.1274	3572.2
213.16368	12729.8
215.07375	4435.5
215.14314	4950.8
215.1797	1658.8
217.1217	1787.8
217.15883	3150.6
219.13831	3300.1
221.13313	1957.3
221.15358	1310.5
223.14825	9584.2
224.15179	2272.8
225.12752	6189.6
225.1637	18251.6
226.16702	3594.3
227.14337	10173.5
227.1794	4277.3
229.15887	15369.4
230.16286	2086.1
231.17424	4576.3
233.1535	3037.8
235.14827	10269.5
237.16408	4749.8
239.14352	3031.5
239.17941	5538.6
241.15863	4170.3
241.19516	2574.7
243.13776	13450.9
243.14896	1556.6
243.17461	5539.9
244.14143	2685.6
244.56468	1390.6
245.15341	6464.5
245.18983	2486.8
247.14508	1332.2
247.1691	6885.5
249.16374	3454.2
251.14374	2171.5
251.17917	5801.5
252.18681	1730.6
253.15871	15987.9
253.19504	22828.1
254.16154	2973.3
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255.13832	2662.5
255.17436	2375.9
255.19681	1802.8
255.21072	37145.4
256.21472	2764.8
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263.08127	3989.9
264.12286	7835.3
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266.10291	2443.8
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271.16934	12236.8
271.2056	10000.8
272.17258	2394.3
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273.18475	2392.9
273.22101	2817.7
275.1796	2287.3
277.15594	5084.8
279.17456	1687.3
279.21036	2593.3
279.23148	1880.2
283.16953	2643.9
283.242	10419.8
284.24576	2709.9
285.18582	4059.2
289.1806	1644.7
291.19528	4902.9
291.21048	2258.1
293.18903	1878.2
293.22653	7222.9
295.16916	2912.2
297.12222	1464.8
297.18491	2298.8
299.37375	1417.2
301.25174	1896.6
303.94519	1557.1
305.22675	11337.6
305.24271	1757.7
306.22961	4326.0
307.24194	5275.9
309.08777	2721.6
309.18484	3255.4
309.20547	3212.0
309.22156	2253.9
310.18909	1993.6
311.20193	2699.6
311.23706	3407.1
315.21133	3062.6
317.22659	4483.4
323.20105	1874.7
323.23688	17777.9
324.24072	4209.7
325.21689	2422.6
325.25217	3668.7
333.22128	10227.7
334.22485	3650.7
334.99414	1349.2
335.23679	17490.6
336.23962	3552.1
339.23233	1389.8
340.00781	1399.1
341.24738	10538.7
342.2507	2859.5
343.22717	1980.6
351.23199	50963.7
351.25327	2957.8
352.23611	13924.6
352.26154	9450.8
353.24771	38683.5
353.26852	3389.2
354.25131	4339.5
369.24258	51595.2
370.24594	17673.0
370.27377	7464.3
371.2583	45671.9
372.26218	8259.7
387.25287	21916.5
388.25635	7229.1
388.28162	2238.4
389.26788	9844.6
401.75278	1416.8
405.26392	21928.5
406.26834	6248.8
406.29254	1695.5
423.20023	1584.9
423.27139	9519.8
424.2739	3286.6
425.21603	2540.7
425.25107	3339.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DG
PEPMASS=423.274303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 43.99; sirius atomic difference: -1C, -3H, 1F, 4N, -1O; buddy atomic difference: 1C, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DG
SCANS=970
ADDUCT=[M+H]+
EXACTMASS=422.26700327
FORMULA=N/A
SPLASH=splash10-00di-0469600000-d3e6c7cab2ffafda2ffe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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112.0857	30.0
121.10036	34.0
123.08164	28.0
133.1037	25.0
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341.25421	22.0
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347.26465	28.0
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350.89813	24.0
351.08896	28.0
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351.23029	83.0
351.63898	41.0
353.26141	18.0
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355.2247	20.0
357.23602	22.0
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367.2193	25.0
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369.28928	23.0
370.24039	61.0
371.14371	36.0
371.2442	74.0
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375.25259	16.0
376.18472	18.0
383.25766	28.0
385.23434	41.0
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387.2511	57.0
388.25647	44.0
389.26221	42.0
391.23279	12.0
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394.87332	12.0
395.63953	13.0
397.70538	26.0
403.1712	21.0
403.27136	24.0
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406.26218	19.0
406.52594	37.0
406.64206	22.0
407.12482	22.0
412.1759	28.0
412.74319	27.0
419.97253	20.0
420.23007	22.0
420.6676	32.0
420.832	30.0
421.22061	44.0
421.24756	49.0
421.70782	14.0
422.15765	18.0
422.25595	69.0
422.80142	23.0
423.23267	39.0
423.27524	199.0
424.10867	27.0
424.18512	36.0
424.21674	69.0
424.26614	16.0
424.60037	42.0
424.85403	28.0
425.22449	44.0
425.29465	31.0
425.33029	31.0
426.84354	15.0
427.20636	16.0
433.70926	29.0
440.76584	16.0
447.24301	19.0
448.18204	14.0
464.1994	29.0
495.27765	21.0
502.30814	57.0
521.30664	15.0
547.01611	25.0
553.30786	22.0
616.24768	14.0
673.46069	14.0
697.31122	21.0
709.32037	19.0
736.41388	15.0
1926.69653	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DH
PEPMASS=423.321661
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 44.0374; sirius atomic difference: 1C, 4H, 2N; buddy atomic difference: 1C, 4H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DH
SCANS=971
ADDUCT=[M+H]+
EXACTMASS=422.31436054
FORMULA=N/A
SPLASH=splash10-00fr-0793800000-2266af9425dca37dd14e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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91.05193	140.0
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102.72961	20.0
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105.52511	20.0
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111.07568	156.0
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119.0838	520.0
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124.1184	292.0
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END IONS

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COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 44.0375; sirius atomic difference: 1C, 4H, 2N; buddy atomic difference: 1C, 4H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002DI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DJ
PEPMASS=423.324075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 44.0398; sirius atomic difference: 6C, 4H, -2O; buddy atomic difference: 6C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DJ
SCANS=973
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-05i0-0783900000-f1420251b9cf92f8e4f4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1759.31848	20.0
1852.34094	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DK
PEPMASS=423.325393
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 44.0411; sirius atomic difference: 6C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DK
SCANS=974
ADDUCT=[M+H]+
EXACTMASS=422.318093446443
FORMULA=N/A
SPLASH=splash10-05gi-2930100000-777c38916005fbae7cb0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05471	9364.1
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81.07005	47541.0
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85.06493	4666.6
85.10129	3424.1
91.05424	4346.0
93.06995	28139.0
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95.08556	76663.4
96.08868	2005.8
97.06488	5167.9
97.101	10754.2
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111.08054	8186.5
111.11665	6992.5
113.09561	2432.2
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119.08549	43536.6
120.08916	1619.6
121.06477	5828.9
121.10114	56839.8
123.08019	6789.2
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125.09582	8491.6
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129.06992	3845.1
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177.16362	24122.5
179.10626	1968.1
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191.17929	21701.4
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195.1178	2164.1
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207.10126	1624.1
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209.13205	3416.4
211.11159	2738.9
211.14842	7040.6
213.12785	2261.6
213.16397	17104.9
214.17191	1469.1
215.10872	1723.5
215.14258	6313.9
215.17926	22755.2
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219.13771	1934.8
219.17473	8655.3
219.21004	1688.2
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223.1481	2200.4
225.12723	3419.9
225.16322	10432.9
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228.18459	1443.8
229.12225	1818.8
229.15932	3304.5
229.19421	10278.1
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233.15309	2436.5
233.18997	5248.1
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241.15862	2667.0
241.19583	7853.2
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243.17366	3465.7
243.211	6871.3
245.19112	9004.3
247.20512	2185.1
253.15813	2008.2
253.19485	7564.3
255.13757	1954.0
255.17455	3735.3
255.20996	8535.4
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259.20572	4995.4
265.16241	1502.8
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269.2265	9396.2
271.20575	4973.9
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281.15314	3861.9
281.18979	1802.7
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283.20584	4007.9
283.24106	3297.1
285.22186	7645.5
287.23605	3071.0
295.24088	3596.9
297.22241	3168.9
297.25671	5163.2
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301.2178	1692.4
301.25201	2477.8
307.20453	1992.9
307.24152	1809.1
309.2218	3303.2
309.25668	2840.0
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313.25125	2371.9
325.25333	2142.5
327.26862	2776.1
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339.23114	1723.0
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351.26862	2217.2
353.24814	2399.4
363.30557	2586.4
367.26218	1917.8
367.30283	2495.8
376.72177	1476.1
381.31662	3281.6
386.26721	1697.6
395.33185	1728.4
405.31012	23940.4
405.35443	9747.0
423.24826	9310.1
423.32495	69004.6
423.36581	37294.2
447.33777	1924.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DL
PEPMASS=423.32554
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 44.0412; sirius atomic difference: 6C, 4H, -2O; buddy atomic difference: 6C, 4H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DL
SCANS=975
ADDUCT=[M+H]+
EXACTMASS=422.318239872195
FORMULA=N/A
SPLASH=splash10-0ac1-2951100000-6a48d8087b1f38291128
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.0544	48649.4
81.03339	5033.4
81.07002	236532.3
82.07343	3589.1
83.04924	23518.5
83.08564	210927.5
84.08858	2509.4
85.02858	3677.8
85.06487	35047.3
85.10128	28899.3
86.06003	5356.7
91.05421	41442.1
93.06989	104597.6
95.04919	29855.1
95.08551	245653.4
96.08894	3743.6
97.0279	3701.1
97.06488	37611.6
97.10119	160113.9
98.10472	2576.4
98.58444	2376.2
99.04364	6799.4
99.08037	20603.4
103.05388	2927.4
105.04424	2368.3
105.06989	96960.9
106.07251	2796.2
107.049	7337.7
107.08551	194308.3
109.06482	45166.3
109.10117	206653.4
110.10489	2685.7
111.08041	33931.4
111.11672	28297.9
113.05958	4187.0
113.09612	25021.9
115.05445	3480.6
117.06999	23011.3
119.04935	2945.6
119.06039	3273.6
119.08554	139510.6
121.06475	33162.8
121.10113	149495.4
123.04438	3773.4
123.08046	36599.9
123.11674	110200.0
125.05949	6763.7
125.09604	41155.2
125.13234	9383.1
127.07516	4707.3
127.11184	21816.2
128.0619	6608.5
129.06947	19215.0
130.07686	3081.0
131.08549	70756.2
133.06467	16201.8
133.10115	119691.4
135.04366	3373.2
135.08051	33918.4
135.11673	95121.0
137.05984	6093.7
137.09605	38613.4
137.1324	105155.4
139.07504	5721.5
139.11128	14320.2
139.14746	6411.3
141.06955	12363.2
141.09059	5651.9
142.07756	9224.7
143.08543	53631.4
143.10733	3982.0
144.09242	3474.8
145.06467	8484.9
145.10114	114076.4
147.08032	29113.5
147.11681	93569.0
149.02342	3390.2
149.05951	3060.7
149.09616	26071.3
149.13242	63464.0
151.07515	10728.4
151.11189	18720.7
151.14775	21653.3
153.07106	3361.9
153.0912	15989.9
153.12756	19264.9
155.08545	56723.2
155.10559	4952.0
155.14282	8579.5
156.09264	4359.9
157.06506	3765.1
157.10118	150096.4
158.07216	2910.0
158.10831	3386.4
159.08073	22160.7
159.11684	117321.9
160.08836	3312.4
161.09604	33318.4
161.13249	76091.0
163.07465	4949.2
163.11157	25430.7
163.14815	41110.8
165.06941	5438.0
165.09084	4889.2
165.12773	12775.1
165.16426	5882.9
167.0854	11353.8
167.10622	3902.1
167.14308	3007.9
168.09261	3001.2
169.1011	55382.6
171.08037	15104.1
171.11671	86915.7
172.12375	3565.4
173.05888	2857.8
173.0963	73697.0
173.13242	80496.8
175.07561	5118.6
175.11183	45656.5
175.14801	57278.0
177.09178	6608.0
177.12741	23142.6
177.16376	40058.4
179.08543	10203.6
179.10616	4600.1
179.14291	18875.2
179.17935	4152.9
180.09282	4109.6
181.10085	35228.8
182.10921	7093.8
183.08151	5914.0
183.11678	96215.1
183.13358	5837.2
184.12292	2688.1
185.09691	17771.0
185.13252	74784.4
186.1367	3588.5
187.07558	3600.3
187.11188	36070.7
187.14798	49126.9
189.09102	9909.2
189.12688	17577.0
189.16362	34097.5
191.0903	2505.8
191.10666	14276.8
191.14317	14336.3
191.17986	19480.5
192.09315	6178.1
193.1012	17830.8
193.15875	6245.2
194.1084	12261.3
195.10078	9712.2
195.11684	63009.9
196.12381	8836.8
197.09549	6841.6
197.11449	5295.4
197.13235	80772.4
198.13919	6397.0
199.11186	28141.6
199.14818	64368.2
201.09071	3791.0
201.12749	49411.5
201.16354	47717.9
203.1069	4019.9
203.14359	15287.2
203.17963	15799.4
205.10254	5338.1
205.15939	11898.3
205.19446	7664.6
207.11719	39320.3
207.13692	5560.1
207.17439	4667.6
208.12413	4821.8
209.09799	4731.4
209.13258	87712.3
210.14359	3861.7
211.11353	17401.5
211.14801	82880.0
212.15547	5997.3
213.09183	2979.1
213.12794	31921.2
213.16359	67715.5
214.1922	6714.6
215.06866	3020.1
215.1087	5814.4
215.14317	50244.8
215.17847	28711.8
217.10275	3088.1
217.12248	7767.7
217.15897	18359.5
217.19423	14920.5
219.11665	14860.2
219.13805	6563.6
219.17339	7693.1
219.21034	3309.2
220.12433	4284.7
221.1326	44999.4
221.15231	2275.6
222.13945	6554.8
223.11353	15306.5
223.14807	65240.9
224.1557	4755.6
225.12923	23575.6
225.16364	56307.8
227.1069	5797.3
227.14342	74744.3
227.17873	28252.0
229.12219	11537.2
229.15936	29499.9
229.19444	19426.5
231.13831	7933.5
231.17404	19912.6
231.21027	7909.0
232.12599	5316.3
233.13217	17829.1
233.15346	5598.9
233.18976	4645.3
234.14047	9230.4
235.11171	3693.7
235.14789	31378.2
235.20589	2927.4
236.15604	8245.0
237.12706	11312.8
237.16382	39007.7
237.18652	2399.0
238.17094	4326.1
239.14337	32675.4
239.1792	36946.3
241.12183	4819.7
241.15883	30103.0
241.19501	14165.8
243.13951	12303.2
243.17516	15019.7
243.21021	13400.5
245.1154	4666.1
245.15382	11521.9
245.19017	7129.6
245.22639	4867.4
246.13995	5155.3
247.14818	34387.6
247.17058	4369.5
248.15572	9407.7
249.12604	5605.3
249.1638	101283.2
250.17155	15827.1
251.14398	13856.0
251.17928	95888.3
252.18654	5311.5
253.15845	20967.8
253.19499	24238.4
255.13766	8252.3
255.17372	16396.2
255.20937	13341.2
257.18997	12126.1
257.2272	3763.2
259.16946	9869.1
259.20444	6215.0
261.1633	20848.4
261.1875	4220.9
262.1716	3496.6
263.14264	9724.7
263.17865	20416.6
265.15903	38618.5
265.19327	22857.3
266.16605	7812.6
267.17398	94766.1
267.20999	21244.6
268.18179	7971.3
269.15771	4434.4
269.18997	101987.1
269.2243	10464.8
271.16968	7269.7
271.20526	12659.5
271.24142	4405.9
273.18643	5348.2
273.21985	4041.0
274.17123	4223.2
275.17871	17407.6
276.18671	4344.9
277.19437	18168.7
279.13992	5200.7
279.17459	15770.9
279.2106	32711.8
281.15399	10677.5
281.18958	22932.5
281.22604	15333.0
283.16922	20350.6
283.20551	36958.4
283.24109	13577.8
284.17773	3616.6
285.18433	25630.3
285.22031	14905.6
285.24988	2951.2
287.20041	6823.5
287.2355	4294.6
288.18475	3487.0
289.19479	23248.5
291.17776	3700.0
291.20868	12978.1
293.18939	27682.5
293.22546	27532.4
294.19897	2999.4
295.17099	4877.9
295.20544	22800.2
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297.18497	13028.5
297.22113	23853.0
297.25537	6179.3
298.3078	4119.6
299.16422	7860.6
299.20026	17724.1
299.23679	11006.2
303.20898	18733.2
303.26761	4653.9
305.2236	6015.3
307.20529	27901.1
307.24167	9662.5
309.18884	3198.7
309.22079	15487.5
309.254	5808.7
311.20026	19033.2
311.2366	82216.3
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317.19006	5285.6
317.22113	14306.9
319.24072	5108.8
321.18436	5607.2
321.22098	30079.2
321.25604	5347.6
323.23956	12068.6
323.27219	5215.1
325.21536	18030.1
325.25235	32803.1
327.23328	4499.8
331.23685	3714.4
335.20163	4952.5
335.23669	24121.5
335.27319	6453.5
339.19647	3515.7
339.23151	11978.7
339.26797	8299.5
341.24625	9092.0
341.2843	5693.8
345.25739	7843.7
347.23541	3880.0
347.27402	12219.5
349.25296	7746.2
349.28964	4701.1
353.2099	5360.6
353.24686	15793.7
353.28406	9385.6
357.25507	3680.4
359.27393	4367.4
361.28989	5293.9
363.26761	16620.9
365.28442	6705.3
367.26129	6492.4
367.30099	5067.7
377.2421	3185.0
377.28354	9521.7
377.32037	8443.6
379.29919	7426.7
381.2764	5848.4
381.31744	4087.1
387.30597	57633.3
395.28793	4831.6
395.33621	14105.4
405.31613	239330.4
423.32333	349317.6
447.34814	10852.2
448.35098	4347.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DM
PEPMASS=423.360783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 44.0765; sirius atomic difference: 7C, 8H, -3O; buddy atomic difference: 7C, 8H, -3O); spectral match to CCMSLIB00005788066, Glochidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DM
SCANS=976
ADDUCT=[M+H]+
EXACTMASS=422.35348279
FORMULA=N/A
SPLASH=splash10-114j-0950100000-161037c623ffd44bd77f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.62134	88.0
77.03695	134.0
79.05498	188.0
81.07099	1144.0
82.07212	90.0
83.086	169.0
91.05367	1357.0
92.05754	95.0
93.06992	1990.0
94.07438	149.0
95.08534	7309.0
95.11493	269.0
96.08764	692.0
97.09989	450.0
98.10597	134.0
103.05405	187.0
104.06512	86.0
105.06908	5800.0
105.54814	74.0
106.07186	644.0
106.86167	68.0
107.05927	91.0
107.0845	6531.0
107.12595	100.0
107.27047	70.0
107.38739	75.0
108.08931	503.0
108.13454	87.0
109.06459	321.0
109.10034	12956.0
110.10301	995.0
111.08112	916.0
111.11732	1080.0
111.18267	90.0
113.08393	147.0
117.06861	668.0
117.09279	101.0
117.33176	86.0
119.08475	8796.0
120.05031	102.0
120.08717	1285.0
120.5122	116.0
121.10026	8725.0
121.13909	195.0
122.06472	91.0
122.10262	1181.0
123.08054	530.0
123.11591	4873.0
124.08406	103.0
124.11922	656.0
125.10087	185.0
125.1309	200.0
127.05517	73.0
128.06633	89.0
129.07149	383.0
130.07347	148.0
131.00992	86.0
131.08463	4691.0
131.14771	89.0
132.08943	554.0
132.96812	82.0
133.10002	11973.0
134.10312	1483.0
134.15608	83.0
135.11554	8206.0
136.12085	775.0
136.20091	100.0
137.09343	403.0
137.13115	2788.0
137.20796	75.0
138.10104	123.0
138.13208	174.0
139.11058	1775.0
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140.1154	257.0
142.07625	169.0
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143.06044	100.0
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144.09222	189.0
145.10048	8798.0
145.22397	114.0
146.10321	1163.0
147.1158	14854.0
147.2132	97.0
148.11963	1823.0
148.15555	77.0
149.01765	105.0
149.09525	528.0
149.13145	11044.0
150.13477	1255.0
151.11012	191.0
151.14665	1492.0
151.27766	69.0
153.12665	295.0
153.15195	137.0
154.075	137.0
154.13104	89.0
155.08371	390.0
156.08319	113.0
156.29237	81.0
157.10069	3403.0
158.10455	650.0
159.00186	120.0
159.11572	11450.0
160.12053	2155.0
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161.13156	14389.0
161.20526	95.0
162.13512	1811.0
163.10992	774.0
163.14679	7245.0
163.23444	81.0
164.11119	80.0
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165.02435	73.0
165.06746	126.0
165.12691	452.0
165.16293	1050.0
166.16179	173.0
167.08377	112.0
167.14148	435.0
168.14662	184.0
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170.10158	368.0
171.11609	3711.0
172.12044	599.0
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176.15126	974.0
176.18524	74.0
177.12325	415.0
177.16245	7894.0
177.98468	111.0
178.12775	327.0
178.16733	1084.0
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179.17868	567.0
179.43837	69.0
181.10054	266.0
182.10706	318.0
183.08321	98.0
183.11519	1616.0
184.1198	240.0
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186.01686	68.0
186.13661	976.0
187.14694	9182.0
187.20032	73.0
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190.13077	95.0
190.16495	1197.0
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196.11394	94.0
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198.13654	552.0
198.91557	90.0
199.14706	4479.0
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203.308	116.0
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205.04327	73.0
205.12325	149.0
205.15668	3431.0
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206.198	312.0
207.17302	238.0
209.12297	118.0
209.14642	76.0
210.13278	115.0
211.14772	1482.0
212.1535	348.0
213.16263	4507.0
214.03546	86.0
214.13055	73.0
214.16788	885.0
215.14476	454.0
215.17836	5865.0
216.11932	80.0
216.18039	1136.0
216.2572	75.0
217.15845	727.0
217.19516	6463.0
217.25659	75.0
218.04111	72.0
218.16209	70.0
218.19765	845.0
219.17172	1050.0
219.20824	617.0
220.17305	312.0
220.21269	152.0
220.46577	82.0
221.1879	408.0
223.1463	374.0
224.16176	148.0
225.15955	1145.0
226.16727	394.0
227.17877	6209.0
227.2585	112.0
228.18364	2024.0
229.19305	5750.0
230.16754	118.0
230.19839	934.0
230.44267	88.0
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231.20897	2020.0
232.18047	165.0
232.20535	97.0
233.18822	573.0
233.22646	146.0
234.19188	231.0
236.16017	72.0
237.16177	498.0
238.16914	202.0
239.17921	2658.0
239.88896	81.0
240.18285	407.0
241.19388	7094.0
241.2726	96.0
242.19667	1362.0
243.17155	607.0
243.21191	2808.0
244.17145	79.0
244.21217	457.0
245.13556	71.0
245.18864	1537.0
245.22267	812.0
245.26591	128.0
246.1945	446.0
246.25327	94.0
247.2038	745.0
251.17691	524.0
252.18159	207.0
252.56854	70.0
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254.19818	616.0
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258.22641	915.0
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282.22516	258.0
282.33878	69.0
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END IONS

BEGIN IONS
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COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 44.0751; sirius atomic difference: 2C, 8H, 2N, -1O; buddy atomic difference: 2C, 8H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DN
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SCANS=977
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DO
PEPMASS=423.362326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DO
SCANS=978
ADDUCT=[M+H]+
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FORMULA=N/A
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INSTRUMENT_VENDOR=Thermo
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229.15874	2665.0
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239.17924	7351.4
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243.1734	2459.7
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253.19464	7685.8
255.20958	8052.2
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271.20566	2249.4
283.24039	2904.4
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324.27386	1971.0
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335.27301	2766.7
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349.28845	2785.0
351.30179	3692.6
381.315	2221.2
382.3208	2043.3
395.22278	4321.9
405.30438	2012.5
405.35449	25747.5
406.3591	4424.8
423.31314	2534.9
423.36887	16247.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DP
PEPMASS=423.360626
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DP
SCANS=980
ADDUCT=[M+H]+
EXACTMASS=422.35332622
FORMULA=N/A
SPLASH=splash10-00di-1962500000-ce1c8800414d9e13e701
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DQ
PEPMASS=423.361115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 44.0768); spectral match to CCMSLIB00005788066, Glochidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DQ
SCANS=981
ADDUCT=[M+H]+
EXACTMASS=422.353814501953
FORMULA=N/A
SPLASH=splash10-05fr-2940300000-274b8efc502457ec83c3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 480
IONIZATION=ESI
CHROMATOGRAPHY=LC
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349.28711	25541.9
367.30157	45625.2
405.35373	252043.8
423.36423	1370655.1
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 44.077; sirius atomic difference: 7C, 8H, -3O; buddy atomic difference: 7C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DR
SCANS=982
ADDUCT=[M+H]+
EXACTMASS=422.35402494
FORMULA=N/A
SPLASH=splash10-00di-1974700000-067dc625df9d7849da90
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DS
SCANS=983
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390.32816	124556.9
405.35138	343429.1
418.7778	6269.1
423.36182	1497957.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DT
PEPMASS=423.361775
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 44.0775; sirius atomic difference: 7C, 8H, -3O; buddy atomic difference: 7C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DT
SCANS=985
ADDUCT=[M+H]+
EXACTMASS=422.35447501
FORMULA=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DU
PEPMASS=423.361864
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 44.0776; sirius atomic difference: 7C, 8H, -3O; buddy atomic difference: 7C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DU
SCANS=986
ADDUCT=[M+H]+
EXACTMASS=422.35456403
FORMULA=N/A
SPLASH=splash10-00di-1983700000-9b9f97f51967c196717c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1840.71655	20.0
1916.47107	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DV
PEPMASS=423.362183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DV
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EXACTMASS=422.354883495943
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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377.3208	6737.2
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425.28568	3910.3
425.3371	49953.2
447.34616	29492.8
448.34985	11885.5
449.34738	2000.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DW
PEPMASS=423.362501
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 44.0782; sirius atomic difference: 7C, 8H, -3O; buddy atomic difference: 7C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DW
SCANS=988
ADDUCT=[M+H]+
EXACTMASS=422.35520093
FORMULA=N/A
SPLASH=splash10-00di-1984700000-42d829373184245218f4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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1918.28113	20.0
1950.75562	20.0
1988.96033	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DX
PEPMASS=423.364365
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 44.0801; sirius atomic difference: 7C, 8H, -3O; buddy atomic difference: 7C, 8H, -3O); spectral match to CCMSLIB00005788066, Glochidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DX
SCANS=989
ADDUCT=[M+H]+
EXACTMASS=422.357064973324
FORMULA=N/A
SPLASH=splash10-00di-3930300000-6dff9b9be21ff99cb5db
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0551	2845.5
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84.08135	1037.4
85.06528	662.2
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90.97739	2960.0
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93.07048	4011.6
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119.08582	9114.9
121.10132	11128.1
123.11702	12852.2
125.09633	673.8
126.09141	877.7
131.08574	3006.6
133.1013	9108.1
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135.95184	591.3
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137.09703	576.0
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143.08601	1030.5
145.10156	5782.9
146.1051	691.4
147.11684	7617.9
149.09636	2205.5
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157.10168	1289.0
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163.1479	6987.4
164.15041	552.9
169.10152	833.3
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177.1636	5519.7
178.16782	653.3
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191.10645	877.5
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199.14899	3958.5
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282.22995	765.1
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284.24619	711.1
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287.23837	984.6
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295.24185	1475.5
299.23712	4466.0
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313.25446	895.9
325.25375	1256.2
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357.14603	4781.0
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406.35455	4399.1
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422.34641	780.4
423.25064	2909.2
423.3111	790.8
423.36478	44140.6
424.28461	5278.4
424.36905	10684.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DY
PEPMASS=423.365625
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 44.0813); spectral match to CCMSLIB00005788066, Glochidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DY
SCANS=990
ADDUCT=[M+H]+
EXACTMASS=422.358324731481
FORMULA=N/A
SPLASH=splash10-05fs-1931300000-7053616f3bf2cfca5b9e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07017	15690.6
83.08583	7451.8
93.07009	8146.7
95.08566	29830.3
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105.06999	8579.2
107.08591	12869.6
108.87661	1535.7
109.10136	24676.1
111.08069	14348.8
111.11667	2327.4
119.08564	9794.3
121.101	13531.2
123.11703	18820.6
125.09625	8503.2
129.02899	1690.6
130.27531	1818.9
131.08585	3010.4
133.10127	21191.4
135.11664	3963.8
137.13281	8371.5
143.0858	9985.0
145.10129	16328.5
147.11688	9788.8
149.13251	12801.2
155.08485	3135.9
157.10167	17676.3
159.11685	19551.3
161.13301	10448.2
163.14886	3522.2
169.10132	7893.1
171.11693	16727.2
173.13329	15430.7
175.14812	8296.4
177.16444	2556.3
183.11748	12774.3
185.13252	19115.3
187.14786	6786.5
189.16457	3193.9
191.17941	1926.7
195.11725	3023.8
195.34644	1706.6
197.13237	11082.5
199.14798	8873.3
201.16382	2936.3
209.13327	4055.6
211.14806	8534.9
213.16443	10363.8
223.149	2218.4
225.16312	7497.9
227.18027	3474.6
237.16335	2454.3
239.17947	4068.1
241.1947	2657.0
245.18898	1996.7
253.19496	11163.6
256.2356	3138.6
265.19647	2873.0
267.20938	3391.5
269.22626	17008.3
279.20996	2310.1
281.22528	3199.5
283.24203	4122.1
285.59003	1875.2
293.22708	2253.9
297.19077	2461.7
297.22141	53899.9
297.25397	4022.1
307.24109	2419.6
309.25632	16807.0
311.23651	7677.1
311.27362	12890.8
323.27322	1887.1
325.25293	9126.7
335.27298	1934.2
337.28619	6211.4
339.26706	2679.9
349.29123	3087.5
361.68982	1816.2
405.35187	47972.0
423.36707	92680.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002DZ
PEPMASS=424.30615
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 45.0219; sirius atomic difference: 1C, 3H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002DZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002DZ
SCANS=991
ADDUCT=[M+H]+
EXACTMASS=423.298850165494
FORMULA=N/A
SPLASH=splash10-0fk9-2977000000-d03b9f441dff989aa9c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01859	1999.8
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56.05831	1402.4
57.03425	4452.5
57.07057	3016.4
58.1376	1146.1
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60.08148	1347.3
67.05466	23778.6
68.05823	2438.0
69.03403	3024.8
69.07029	13916.6
71.01321	2084.4
71.04957	6717.8
71.08605	2879.3
72.08124	1824.4
72.32566	1221.8
75.02672	6514.1
78.52042	1455.5
79.05451	19772.1
81.07015	39697.9
82.07362	2677.1
83.04963	5660.5
83.08571	14296.3
84.08115	2853.8
85.02886	3588.6
85.06501	11487.2
86.0968	4005.1
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90.65334	1430.7
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92.05313	2282.7
93.07001	36812.9
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96.0892	3123.5
96.85324	1301.6
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99.04422	10399.5
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101.05987	17359.1
104.261	1466.6
105.07001	27412.1
106.07364	2087.9
107.04936	3181.3
107.08567	72289.4
108.08903	6806.9
109.06528	5826.3
109.10135	29800.3
110.10492	4991.8
111.08062	9976.6
113.06	2451.8
113.09624	1373.6
116.7489	1402.5
117.07005	9073.0
119.08573	31836.2
119.08964	1818.6
120.08099	2021.2
120.08916	1749.6
121.06509	4366.0
121.10138	45204.1
122.1048	3886.8
123.08058	15555.9
123.11697	10761.7
125.06017	2176.0
125.09628	32793.2
126.022	13620.5
126.09936	1850.7
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127.11179	1292.4
129.05501	3468.2
129.07033	4209.3
131.08577	22511.2
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133.10135	33413.7
133.10599	1947.2
134.06857	1362.2
134.105	5360.9
135.0807	6996.4
135.117	26689.0
136.1207	2779.2
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137.13272	2955.2
138.84209	1317.0
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141.09151	3473.8
143.0858	13032.0
143.10707	2611.0
145.02887	4058.0
145.10139	54412.1
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147.08061	3186.5
147.11707	47611.0
148.12051	5041.9
149.09637	9660.5
149.13277	18547.6
151.07608	3738.0
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152.11577	2045.5
153.09114	7741.3
155.08601	4141.5
155.1069	5175.2
157.08643	3246.1
157.10135	24506.2
157.1069	1493.0
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158.10487	1707.4
159.08084	2366.4
159.1171	45762.3
160.12082	4078.4
161.09656	4177.9
161.13277	28668.6
162.136	4519.6
163.07581	1857.3
163.112	6793.4
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164.33086	1341.5
165.09114	10092.7
165.12775	4236.4
167.07076	3289.9
167.10692	3092.0
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169.10139	8478.0
171.10213	5240.0
171.11703	23900.8
172.12065	1713.7
173.09604	2747.5
173.1176	5420.5
173.13266	25032.7
174.12135	2860.4
174.13641	4164.7
175.11182	6660.2
175.14822	14907.9
176.11505	1779.7
176.15184	3108.3
177.05519	4998.8
177.09148	3358.3
177.12793	5053.7
178.13144	1711.1
179.10703	3589.5
179.14311	2745.8
181.12262	4012.7
183.11713	14380.9
183.36757	1445.1
184.12071	1890.6
185.11839	1757.2
185.13277	26063.9
185.14037	2019.4
186.13641	2708.5
187.11229	2802.1
187.14816	16033.5
188.15181	2089.7
189.0918	1702.8
189.11258	17571.8
189.1277	4273.2
189.16428	4924.0
191.1071	8357.2
191.14345	4235.2
193.12276	6260.2
195.11722	3103.6
195.1382	3897.3
197.13272	23762.1
199.11212	1467.2
199.14844	28972.2
200.15173	4274.0
201.12799	4862.8
201.16393	15177.8
202.1675	1909.8
203.10727	3026.1
203.12822	11058.0
203.14381	4962.6
203.18005	2139.0
205.12271	6813.0
205.15891	2135.8
207.11877	1436.6
207.13857	3556.3
209.13278	15281.4
209.15419	1679.6
210.13629	3287.4
211.14819	19971.9
212.15219	2606.1
213.12787	4175.4
213.164	57580.5
214.16716	6925.8
215.14359	5547.8
215.17963	7155.1
217.12257	1763.6
217.15935	4877.3
219.08774	2296.1
219.13866	5695.5
219.17488	3851.3
221.13362	1658.0
221.15398	4389.0
223.14871	5625.7
225.12781	5651.7
225.16391	14286.8
226.16862	2160.1
227.14334	30858.9
227.17981	31374.7
228.14711	5241.8
228.18332	3310.0
229.14378	7239.2
229.15935	7550.9
230.14688	8045.5
231.13824	2506.5
231.14964	2072.3
231.17477	22833.9
231.84923	1434.9
232.17847	4063.8
233.1292	3183.5
233.15414	6137.5
235.14835	7816.0
235.16982	3039.0
236.15114	2572.4
237.16435	5531.1
239.14397	2226.7
239.17961	12184.1
241.1593	6505.1
241.19504	11323.5
242.19853	2403.6
243.13849	16169.9
243.17505	5376.1
244.14175	4798.2
245.15399	32276.6
245.19061	4989.4
246.15742	6104.4
247.16978	4158.0
249.18414	1716.5
251.16512	1710.0
251.17992	3792.9
252.18776	2867.2
253.14716	1911.6
253.1593	9647.3
253.19542	50878.5
254.16068	1839.1
254.19893	7704.1
255.21111	104175.1
256.21432	12444.0
257.15393	6249.7
257.19019	8973.5
259.16949	24849.5
259.20651	2247.0
260.17343	1928.9
261.14908	15878.5
261.16248	2526.9
261.18524	1656.5
262.15237	2871.9
265.19565	3148.2
267.17499	1852.1
270.17847	1816.5
270.19635	1501.7
271.16971	15958.1
271.20605	12481.9
273.18549	2308.5
273.22174	10355.7
275.17938	2117.5
275.20102	34986.4
276.20361	6743.4
277.21738	3312.7
279.1749	4075.3
279.21164	3625.5
283.16901	1923.3
283.20624	3514.7
283.24225	17028.0
285.18542	3117.6
287.20099	7270.8
289.21646	2663.1
291.19608	5163.6
291.2114	1890.0
291.23178	12093.0
292.2352	2244.6
293.19141	1576.0
293.2113	7057.7
293.22699	8409.0
294.2308	1550.9
295.20584	3258.0
297.18512	5717.5
297.20541	1460.3
297.22128	3184.1
301.18088	1937.6
301.21674	1624.9
301.25217	1726.0
307.22742	2723.2
307.24268	13996.9
308.24603	5644.2
309.2063	3120.0
309.22214	6168.8
310.22522	2170.9
311.20084	5627.9
311.2211	2293.6
311.23727	10318.1
313.21722	8657.4
317.22672	16629.6
318.22983	2796.7
325.25314	40516.2
326.2565	10178.0
329.24765	6591.9
335.21866	3287.1
335.23737	38314.1
336.24112	10535.2
339.16388	2409.1
343.26395	10259.6
344.26749	4568.7
353.24808	194528.1
354.2514	50268.9
355.25473	2803.7
357.17352	1532.5
371.25861	320518.6
372.26199	85482.2
373.26498	6232.3
388.25641	1761.7
389.2692	102032.3
390.2724	23006.6
391.27423	2234.9
407.27911	22013.0
408.28357	4089.6
414.81546	1563.4
424.24918	2796.8
424.30576	3487.9
425.25107	9414.8
426.28564	4648.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002E0
PEPMASS=424.305187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 45.0209; sirius atomic difference: 1C, 3H, 1N, 1O; buddy atomic difference: 1C, 3H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002E0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002E0
SCANS=992
ADDUCT=[M+H]+
EXACTMASS=423.29788681
FORMULA=N/A
SPLASH=splash10-0fe0-0559400000-e2ad340dc362ec9c643c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
86.09671	27.0
116.07281	23.0
117.07411	22.0
119.0827	21.0
129.06836	30.0
131.05559	29.0
131.08443	59.0
132.10074	45.0
132.99557	24.0
133.02995	19.0
133.10184	54.0
135.11703	17.0
139.07793	22.0
141.06891	41.0
142.07158	21.0
143.09665	43.0
145.1015	70.0
146.05672	29.0
147.11624	46.0
149.07764	26.0
151.07536	23.0
155.08647	13.0
157.03127	25.0
157.09773	25.0
157.18974	12.0
158.09727	26.0
159.11977	29.0
160.13838	21.0
162.06683	19.0
163.07178	26.0
163.10712	20.0
165.06705	39.0
168.11266	29.0
169.1004	51.0
170.076	14.0
171.11182	27.0
172.17686	28.0
173.11841	20.0
175.11061	34.0
182.10115	18.0
183.11797	41.0
185.05829	26.0
185.11957	40.0
189.12239	18.0
191.07048	26.0
191.11731	18.0
192.11139	22.0
193.13066	21.0
193.26924	12.0
195.06136	20.0
196.12613	34.0
197.12723	29.0
201.5665	35.0
202.08981	25.0
212.14455	20.0
214.64484	33.0
215.00053	33.0
215.11049	23.0
215.14375	15.0
217.15706	23.0
219.13678	32.0
227.14844	27.0
227.17372	22.0
231.13701	16.0
233.12894	14.0
234.13849	21.0
236.12823	23.0
239.19456	25.0
241.19188	44.0
242.17345	22.0
244.14307	31.0
245.1548	22.0
245.59586	26.0
249.11996	48.0
249.16093	19.0
250.10701	27.0
251.12944	45.0
252.19107	42.0
253.09363	16.0
253.15523	25.0
253.19167	25.0
256.18411	22.0
259.11768	31.0
261.11948	41.0
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263.59009	29.0
265.19214	45.0
270.19763	29.0
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271.20822	26.0
272.16791	19.0
279.12375	45.0
279.21454	20.0
280.21057	15.0
283.23441	28.0
285.46594	27.0
287.142	28.0
291.19067	28.0
293.14902	18.0
295.2027	19.0
297.13556	164.0
297.17746	25.0
298.03607	33.0
298.13303	22.0
301.18503	26.0
302.22516	23.0
303.17062	21.0
305.2052	15.0
307.23901	24.0
309.17892	13.0
311.17374	20.0
313.1412	44.0
313.19122	21.0
315.14645	20.0
315.19736	20.0
317.22568	26.0
323.19543	18.0
323.23819	39.0
325.10526	23.0
325.25464	27.0
327.21002	16.0
329.15973	18.0
330.18015	25.0
330.78668	34.0
332.13696	17.0
335.23691	115.0
336.24023	34.0
338.18234	34.0
339.23306	24.0
340.23416	27.0
341.20435	28.0
341.24908	21.0
343.14825	19.0
343.19745	11.0
348.94824	29.0
349.14777	27.0
351.22714	87.0
352.22061	33.0
353.24393	181.0
353.85208	32.0
354.12756	26.0
354.20312	15.0
354.24585	67.0
354.29105	30.0
359.21063	27.0
361.20358	21.0
362.14093	21.0
368.24133	33.0
369.23776	163.0
370.1871	16.0
370.24481	57.0
371.1933	14.0
371.25757	197.0
372.2623	43.0
373.25955	26.0
376.68631	29.0
377.2341	15.0
379.22995	39.0
380.20499	20.0
386.18887	19.0
386.23157	45.0
387.19794	18.0
387.24582	162.0
388.24783	23.0
388.28937	25.0
389.14502	16.0
389.27289	123.0
390.26248	38.0
400.20712	26.0
404.25507	27.0
405.19873	21.0
405.2587	43.0
405.55246	12.0
406.2684	12.0
406.69809	13.0
407.27979	130.0
408.2915	19.0
409.45044	12.0
410.24777	25.0
415.72037	25.0
418.22702	25.0
422.15192	49.0
422.1991	23.0
422.25815	52.0
422.31348	22.0
422.74542	11.0
423.16266	17.0
423.19501	31.0
423.23297	27.0
423.28067	111.0
423.69434	23.0
424.17963	54.0
424.28018	39.0
425.22079	37.0
425.24982	51.0
425.30209	20.0
426.11636	23.0
426.19135	12.0
426.25803	25.0
426.73468	17.0
426.86755	11.0
427.14618	32.0
427.19659	54.0
427.23193	74.0
428.15561	19.0
429.25848	19.0
441.20993	23.0
445.21506	17.0
447.1908	20.0
459.18942	17.0
496.19449	17.0
535.34845	26.0
538.22748	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002E1
PEPMASS=425.289741
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0054; sirius atomic difference: 1C, 2H, 2O); spectral match to CCMSLIB00006716138, Tetrahydroxybile acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002E1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002E1
SCANS=993
ADDUCT=[M+H]+
EXACTMASS=424.282440629332
FORMULA=N/A
SPLASH=splash10-0fk9-2955000000-dff0334c658cf2b7af43
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.10997	1024.1
55.05479	10719.9
57.03409	1861.1
57.07038	2584.8
58.95808	1099.2
59.04967	1460.1
60.60581	1153.2
62.89844	1057.7
64.95042	1308.3
65.46976	1279.9
66.2854	1078.8
67.05459	10096.2
69.03387	1553.1
69.0703	8285.9
70.06539	2791.3
71.01305	2143.8
71.08585	3368.1
72.08102	1955.8
75.02661	2405.3
75.70238	1251.6
79.05447	11199.9
81.07012	31689.4
81.21752	1298.0
82.07346	1547.3
83.04932	5616.9
83.08576	10221.3
84.08095	2599.7
85.02856	1610.2
85.06503	7884.9
86.09653	3487.3
89.02346	8205.6
91.05425	7489.6
91.89017	1304.1
91.8926	1432.3
93.07001	26851.0
94.07334	2199.8
95.04919	2783.6
95.08566	38020.6
96.08897	4569.0
97.06487	6436.1
97.10131	10273.2
97.82004	1183.7
99.04415	7024.2
99.08047	4965.4
101.05985	22403.2
101.23463	1421.0
101.37508	1532.8
105.07001	18879.8
106.07316	2268.7
107.04932	2152.5
107.08227	2616.0
107.08566	32148.2
108.08887	4714.7
109.06502	6655.7
109.10137	25042.9
109.35265	1295.1
110.10479	1321.0
111.08064	12793.1
112.08372	1918.3
113.05982	1403.5
113.09604	2271.2
114.06631	1681.5
116.07069	2177.7
117.06999	7672.8
119.08567	24690.6
120.08895	2982.1
121.06511	2251.9
121.10133	44243.6
122.10471	2963.3
123.08061	9124.3
123.11693	10538.9
124.41929	1370.4
125.05977	2382.3
125.09621	10628.6
126.02212	25951.8
126.09952	2362.5
127.07529	2248.4
128.01767	1835.0
129.05466	4143.0
131.08574	27582.5
132.089	2866.6
133.10135	36191.8
134.10472	3121.1
135.08058	5332.3
135.11697	23980.0
136.12041	3155.2
137.05977	1966.2
137.09615	7176.5
137.13263	1361.8
139.07553	19414.7
139.11194	26075.3
140.07861	1373.0
140.11482	1425.4
140.407	1576.3
141.09102	3543.7
143.08571	13986.5
144.08908	1591.4
145.02847	2513.1
145.09587	2630.7
145.10136	38013.1
146.10461	6055.8
147.08043	2412.0
147.117	34734.9
148.1203	3978.3
149.09631	10965.4
149.13251	11248.9
151.07536	4449.4
151.11208	8881.1
152.11499	1575.0
153.09128	6772.8
155.08556	3071.7
155.10698	1992.7
157.08604	4340.3
157.10146	23659.1
158.10455	2320.0
159.08055	2338.1
159.11703	48254.5
159.12193	760.0
160.12019	5942.8
161.09627	4670.0
161.13274	23313.4
162.13597	4965.8
163.11191	6348.8
163.14821	3817.9
164.11504	1517.1
165.08409	3239.0
165.09119	93044.3
165.12746	3146.1
166.08737	2273.7
166.09438	6187.8
167.10677	5588.6
169.08655	8091.6
169.10147	7303.5
170.10406	1410.2
171.10193	1459.3
171.11702	18990.5
172.12045	4164.4
173.0965	3174.3
173.13261	21070.2
174.13606	2296.8
175.1118	4762.6
175.14845	10100.0
177.05457	7468.5
177.09119	9698.9
177.12755	5989.4
177.16377	2295.9
179.10655	4580.5
179.14323	2341.3
181.10167	1511.4
181.12283	1450.6
183.11737	10612.6
185.13261	26266.3
186.13609	3693.3
187.11176	4418.9
187.14836	8975.0
189.09123	5307.1
189.11194	2290.6
189.12724	3620.1
189.16388	5287.9
191.06979	1400.6
191.10677	7425.3
191.14284	2680.0
192.11067	1853.3
193.12245	5876.5
195.11708	1740.6
197.13269	17039.0
198.13632	3494.9
199.11174	3668.1
199.14832	21970.2
200.15132	4271.8
201.12723	4472.4
201.16393	6151.7
203.10675	12695.5
203.14304	3679.5
203.17911	2458.4
203.74329	2002.6
204.10913	1548.0
205.12259	11735.8
207.13808	2770.1
208.06435	6694.2
209.13251	7506.4
209.15352	1965.3
210.13631	1644.6
211.14839	15395.0
212.15152	3019.5
213.12753	4043.1
213.16386	18465.7
214.16727	5190.8
215.1067	1595.9
215.14351	7730.9
215.17949	10114.5
216.18262	2224.3
217.12231	1858.4
217.15907	2677.0
219.13824	6138.1
219.17453	1425.1
220.1411	2155.8
221.15384	4072.8
223.14836	5805.3
225.12817	3201.0
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226.16714	3703.3
227.14291	11444.3
227.17967	104321.5
228.1832	18015.3
229.15941	6736.2
231.13783	3141.5
231.17464	6936.7
233.12869	10772.6
233.15381	5565.3
235.1487	4431.3
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239.14322	2281.6
239.17992	12668.2
240.18309	2258.1
241.15913	5405.7
241.19556	4163.9
243.13779	8916.7
243.1748	1905.1
243.21109	4396.2
245.14259	1893.8
245.15416	18552.7
245.19026	11203.7
246.1572	4545.8
247.16983	3333.4
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252.16754	2187.8
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253.19537	24001.0
254.1978	6797.3
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256.21451	13297.9
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257.19016	3029.7
259.16949	9299.7
260.17273	4131.3
261.16455	1652.1
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265.15863	2932.2
271.16931	12616.4
271.20578	14374.7
272.17264	3978.3
272.20966	3155.2
273.1485	2691.3
273.18518	7060.1
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274.22528	4851.4
275.20068	5181.1
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277.18085	2102.3
277.21671	2759.8
279.1734	2089.5
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283.16983	9953.8
283.24261	11066.7
284.2457	3010.0
285.18503	4378.1
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293.19073	1950.8
293.21106	6191.2
293.22678	5872.2
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297.185	3745.7
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301.25168	2691.3
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308.24585	2399.4
311.20102	4400.9
311.22061	2271.6
311.2377	6752.2
312.20508	1958.0
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317.22641	10054.2
318.2287	1598.6
325.2532	4924.4
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336.24051	7312.8
343.26349	2770.3
344.22311	1899.6
347.26007	3225.4
353.24786	123144.3
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355.26212	9417.6
371.25848	180502.1
372.26193	67997.1
373.27496	17730.9
374.27649	1888.2
389.26917	52797.3
389.28879	831.3
390.27252	21947.2
407.28101	8322.3
408.28342	2690.9
424.1778	1720.7
424.27863	2165.6
425.21957	2043.1
425.25159	19226.5
426.19489	5769.5
426.25476	5103.4
426.28381	2854.0
427.20157	4080.1
427.26685	33316.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002E2
PEPMASS=425.288162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0039; sirius atomic difference: 1C, 2H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002E2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002E2
SCANS=994
ADDUCT=[M+H]+
EXACTMASS=424.28086181
FORMULA=N/A
SPLASH=splash10-0fki-0459300000-71941da28f838e4da648
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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155.06667	36.0
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423.23145	29.0
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426.25073	35.0
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428.26483	59.0
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429.30313	16.0
438.1684	19.0
445.21692	37.0
447.24777	30.0
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491.27411	17.0
539.33582	18.0
564.23773	27.0
567.35266	22.0
615.66888	12.0
629.78577	14.0
666.36273	25.0
1038.91699	22.0
1098.58533	14.0
1256.48389	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002E3
PEPMASS=425.288847
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0045; sirius atomic difference: 1C, 2H, 2O; buddy atomic difference: 1C, 2H, 2O); spectral match to CCMSLIB00006716138, Tetrahydroxybile acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002E3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002E3
SCANS=995
ADDUCT=[M+H]+
EXACTMASS=424.281547240086
FORMULA=N/A
SPLASH=splash10-0nt9-0695000000-c4690d83ee937dec2945
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.07054	10603.4
82.2449	2724.9
90.63187	2831.8
93.0704	7990.3
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105.07024	9768.9
107.08561	12483.5
109.10131	4639.5
110.84084	2585.8
116.07104	9573.1
117.07009	3435.6
119.0859	7362.3
121.1013	7916.9
123.08062	4318.8
123.1177	5565.9
131.08583	8049.0
133.10123	10994.3
135.11696	11582.5
143.08548	6501.7
145.10123	19807.3
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149.13257	3886.9
151.07541	2728.2
151.51704	2666.4
157.1015	10400.9
159.11661	21191.0
161.13222	17021.6
163.11234	3417.9
165.10269	6072.4
167.10616	2768.9
169.08496	5544.3
171.1172	7809.6
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175.14784	6707.7
177.12808	3133.2
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187.14821	5400.6
189.16466	3805.6
191.10655	4176.1
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197.13315	9332.4
199.14825	8404.9
201.16368	4576.2
205.1226	3687.7
207.8447	2897.8
211.10767	31629.5
211.14806	6272.1
213.16428	12398.1
219.15033	5275.3
223.14832	2981.1
225.16324	7634.3
227.17946	11297.1
233.15482	3370.0
239.1812	2865.9
243.13817	7195.8
245.15402	6935.7
253.19513	32275.3
255.21069	90187.3
259.16986	5274.7
264.17078	165547.9
271.17224	3961.6
271.2056	20656.8
273.22165	26768.5
283.2417	13829.7
292.16583	10711.9
293.22629	11632.0
301.25131	5900.0
307.24042	6331.1
311.2373	10322.7
317.22537	5370.3
325.2518	3493.5
329.24722	12585.9
335.23602	12910.6
347.25842	3937.5
351.17697	3093.0
353.24768	84170.9
371.25815	101811.0
389.26904	37003.8
393.31912	2880.7
407.29272	3851.4
425.19312	5659.1
425.25131	4346.5
425.30731	3608.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002E4
PEPMASS=425.288907
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0046; sirius atomic difference: 1C, 2H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002E4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002E4
SCANS=996
ADDUCT=[M+H]+
EXACTMASS=424.28160691
FORMULA=N/A
SPLASH=splash10-0fk9-0469300000-a0f2908326cf81c3e0a3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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84.07829	32.0
85.02772	33.0
86.09347	94.0
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110.06519	19.0
113.053	22.0
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117.0667	27.0
118.06788	22.0
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120.07481	29.0
125.09426	18.0
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129.0647	114.0
130.30103	55.0
131.08566	30.0
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136.07333	43.0
137.09294	26.0
143.08578	42.0
143.12032	23.0
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150.05179	24.0
156.07605	24.0
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159.09621	31.0
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162.05209	30.0
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168.11226	28.0
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171.11734	43.0
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176.14235	23.0
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182.09966	29.0
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183.18814	30.0
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186.06134	27.0
186.13309	20.0
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193.09448	23.0
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196.00209	25.0
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198.08386	19.0
199.14911	37.0
200.14809	20.0
201.09688	25.0
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207.13745	23.0
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428.19003	48.0
428.25644	50.0
429.08139	16.0
429.19012	19.0
429.26083	21.0
429.35236	18.0
435.26981	27.0
438.2691	18.0
441.15692	12.0
446.75052	24.0
451.70398	29.0
461.29276	33.0
463.23593	12.0
465.26959	19.0
469.2002	26.0
480.2912	21.0
485.24106	20.0
491.28235	26.0
495.3038	12.0
499.16998	30.0
510.31583	18.0
518.15344	13.0
532.31305	19.0
533.27081	22.0
543.26703	39.0
545.10535	18.0
561.20728	11.0
580.29071	42.0
586.25348	18.0
589.26831	22.0
593.37891	18.0
598.24878	26.0
600.32135	22.0
623.41321	23.0
624.28821	16.0
631.3158	18.0
633.36584	15.0
647.34247	19.0
701.31219	33.0
704.39282	20.0
942.47021	15.0
947.39374	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002E5
PEPMASS=425.289314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.005; sirius atomic difference: 1C, 2H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002E5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002E5
SCANS=997
ADDUCT=[M+H]+
EXACTMASS=424.282014479294
FORMULA=N/A
SPLASH=splash10-00di-3942000000-c2e9fbd2e848a8ce1c2c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.36316	1138.7
55.01835	2226.1
55.05479	28147.6
56.05811	1551.6
57.03408	3583.6
57.07045	7899.6
58.9645	1353.3
59.04964	4320.2
60.08117	1168.9
62.51583	1126.5
67.01607	1341.3
67.05466	46715.1
67.42675	1122.7
68.05437	1121.9
68.05798	4352.0
68.88258	1404.1
68.99523	1308.1
69.03388	7123.4
69.07028	24289.2
69.1254	1217.8
70.06554	4831.4
70.07356	1976.1
71.04948	15909.1
71.08589	8228.2
72.08112	5883.4
74.16547	1315.3
75.02663	19592.8
77.0225	2126.4
78.7913	1435.2
79.05453	30161.2
79.83021	1277.4
80.0578	3108.5
81.03355	1590.1
81.06763	2275.2
81.07011	83126.6
81.07368	2097.3
82.07348	4667.9
83.0493	7724.4
83.08572	37005.5
84.08095	4992.9
84.08909	4032.5
85.02857	3161.3
85.06493	18812.0
85.1013	2101.3
85.68085	1474.7
86.09656	6123.6
87.0441	1461.6
89.02351	1737.0
91.05427	16716.2
92.05296	7568.3
93.06998	66457.1
93.07301	1865.7
94.07325	7360.0
95.04921	8270.4
95.08561	83438.7
96.08892	7025.6
97.06492	16287.6
97.1013	74371.2
97.10378	1379.8
98.06822	1687.2
98.10466	7666.7
99.04417	7039.9
99.08048	11091.0
101.05983	16686.5
105.07001	44789.4
106.07332	3787.8
107.04913	3945.8
107.08564	121173.6
108.08898	19119.8
109.06501	8933.4
109.10132	57936.4
110.10464	5050.6
111.04398	2227.4
111.08055	16433.6
111.11694	2927.5
111.865	1432.6
113.05965	2153.5
113.09628	2870.1
114.09181	1361.4
115.07558	2614.5
116.07063	1680.7
117.07	11743.5
118.07338	2632.2
118.08643	1623.3
119.08571	44190.5
120.08101	4946.8
120.08907	6020.4
121.06504	7416.8
121.1013	98960.7
122.06842	1571.1
122.10452	9183.0
123.04409	1955.3
123.08057	14217.7
123.11701	21608.6
124.08429	1568.7
125.05988	2603.8
125.09625	101270.2
126.01791	1834.2
126.02209	19470.0
126.09969	10716.5
127.07542	4341.0
129.05469	3042.7
129.07025	4983.0
129.09108	4077.2
130.40182	1441.5
131.08572	36398.9
132.08896	3622.0
133.065	3073.5
133.10135	51669.8
134.1048	4929.0
135.0806	25596.3
135.11699	56296.6
136.08423	2936.7
136.12032	9466.8
137.05997	13766.1
137.09653	11152.4
137.13275	5283.5
139.07552	15917.3
139.11194	60856.0
139.11746	1570.0
140.07851	1520.5
140.11507	3864.2
141.06964	1999.6
141.09129	4349.4
143.08557	14505.9
143.10695	5184.1
144.08917	3801.1
145.02859	6629.6
145.10141	54817.2
145.10674	1312.4
146.1048	6854.8
147.08043	4140.8
147.11153	2884.9
147.11703	45357.4
148.12033	8540.3
148.79103	1500.6
149.09628	21696.6
149.13271	31853.3
150.09978	1540.6
150.13632	3858.6
151.0755	6599.8
151.11198	14163.9
151.14842	2310.3
152.11534	1645.4
153.09111	22029.7
153.12753	3216.1
155.07021	1623.3
155.08557	5920.1
155.10663	7117.3
156.11023	1900.0
157.08633	2188.3
157.10146	33168.8
157.12245	6977.9
158.10472	4102.5
159.08078	3153.0
159.11707	56224.9
159.12375	2063.8
160.12021	8834.9
161.09645	8772.6
161.13261	27722.2
162.13589	3783.7
163.07561	3789.6
163.11191	12600.9
163.14825	11400.2
164.11546	2217.9
165.06622	1590.1
165.09096	15448.0
165.12772	6503.3
166.04953	2090.5
167.10663	7737.5
169.08615	7591.2
169.10103	7694.1
171.1017	30601.8
171.11702	21346.6
172.10509	2883.5
172.12006	3596.7
173.09622	2362.5
173.1176	5256.6
173.1326	29785.6
174.13562	3272.8
175.11203	12117.9
175.11906	2191.7
175.14827	14615.0
176.11516	3445.9
176.15131	2776.2
177.05482	15340.1
177.09106	12609.3
177.12753	13810.5
177.16415	1988.1
179.10674	5803.4
179.14302	4174.5
181.12224	9130.3
183.11711	15681.8
184.12032	1658.2
185.09645	1983.5
185.11745	5977.8
185.13258	30378.7
186.12057	2203.3
186.13538	2864.1
187.11189	4891.5
187.13254	1687.1
187.14828	13582.7
189.09093	2583.8
189.11226	56244.0
189.12598	7482.3
189.16382	4176.5
190.11546	4945.4
191.10683	10433.8
191.14302	6330.1
193.12259	9523.8
193.15887	2418.8
195.117	4062.7
195.13805	7601.8
197.1326	17371.6
198.13614	2890.2
199.11131	2095.8
199.14827	21145.1
200.1516	1704.0
201.12755	3277.7
201.16393	6015.5
202.16716	2241.1
203.10693	5101.3
203.12794	42408.9
203.14331	5760.2
204.13106	4047.5
205.1223	7649.9
205.15895	5438.0
207.11703	1876.2
207.13826	7877.2
209.13263	7350.8
209.15344	4448.9
210.15697	2034.7
211.13289	3066.3
211.14838	19074.3
211.16956	2809.4
212.15172	4484.5
213.12764	2930.5
213.16386	20953.9
214.16721	3959.6
215.14301	11587.5
215.1801	7851.7
216.18256	2168.8
217.12253	2295.3
217.15916	4908.3
219.13794	2800.3
220.09625	1530.9
221.15399	7466.6
222.15729	2933.9
223.14816	6376.6
223.16968	2262.2
224.15161	1908.6
225.12831	2208.0
225.16397	18738.3
225.18507	1935.4
226.16803	2410.1
227.14326	13579.2
227.17961	70273.6
228.14603	2775.7
228.18295	10404.1
229.12238	1472.9
229.14432	2190.6
229.15903	9652.7
229.19571	3405.6
230.14719	1692.6
230.16176	1792.7
231.13834	3001.9
231.14876	2736.9
231.17485	7609.9
231.2106	2674.3
232.09682	1543.6
233.12865	6636.3
233.15399	12315.0
234.15739	2610.3
235.14807	4762.6
235.16937	4241.0
237.1485	2347.1
237.16331	3276.3
239.17973	14294.7
240.18311	5987.8
241.15921	5221.8
241.19524	30060.3
242.16216	2263.7
242.19901	9830.6
243.13831	6478.9
243.17455	5489.9
243.21121	3477.2
244.14125	2464.8
245.15401	13749.7
245.19092	7548.2
245.22696	1750.7
246.15804	2383.5
247.17003	3316.9
247.20528	2222.7
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251.16441	10789.3
251.17957	4955.0
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253.19533	30784.6
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254.19861	5123.2
255.17453	2009.9
255.19763	2529.0
255.21106	49881.6
256.21426	9450.7
257.15372	3265.1
257.18994	15013.6
258.15692	1895.8
258.19415	5766.7
259.16974	9803.0
259.20584	8403.7
260.20898	2767.7
261.16373	1856.4
261.18488	2172.2
261.22125	3643.1
262.16824	1891.0
263.16586	2613.9
265.15781	1964.7
265.19574	2798.4
267.17386	1575.3
269.18985	3074.0
270.19574	1589.6
271.16956	11506.1
271.20575	5633.3
272.17331	2618.9
273.18521	5605.3
273.22156	4142.3
274.22519	1817.5
275.20087	51498.3
276.20425	30740.1
277.18127	1877.8
277.21674	61647.7
278.21988	10531.0
279.17465	2877.4
279.23248	7450.7
283.16937	3203.3
283.20703	2063.4
283.24231	8208.4
285.18466	2870.5
287.20062	14120.5
288.20389	7867.8
289.21667	6879.7
290.14227	2479.9
290.1976	1736.9
290.21979	4143.9
291.19611	7869.9
291.23209	25764.4
292.19928	2398.2
292.23538	7270.5
293.18973	2023.0
293.21109	17741.3
293.22693	5794.9
293.24762	6593.3
294.21487	3438.0
294.22958	3217.3
295.20758	1801.5
295.22693	11680.0
297.185	4270.6
297.20676	2855.2
297.24274	1810.1
298.18857	2300.7
298.20883	1783.4
301.25342	1628.0
302.10272	5686.9
303.10931	3236.6
304.11856	3325.4
307.22696	4770.5
307.24255	5822.8
308.23056	4378.0
308.24655	1871.1
309.20596	2349.2
309.24213	9451.8
310.24533	1845.9
311.20074	6117.8
311.22208	3688.6
311.23743	3893.4
317.22659	7961.5
318.23077	1850.7
325.25351	4252.2
326.25558	1771.3
329.21011	2472.1
329.24716	4345.3
335.23724	29781.0
336.24078	12934.8
351.08661	2786.2
353.2478	115446.3
354.25131	47891.8
355.26102	5273.2
371.25848	180890.1
372.26196	77855.0
373.23785	3058.8
373.26605	10504.7
374.26901	1720.2
389.23157	1772.5
389.26926	36984.9
390.27237	13665.6
407.2789	2458.6
424.30716	2899.7
425.25156	17003.1
425.30994	2840.8
426.25403	4730.1
426.28577	6951.4
427.18634	2199.2
427.24197	2722.7
427.26718	32495.8
427.31238	1795.3
441.03641	1721.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002E6
PEPMASS=425.289492
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0052; sirius atomic difference: 1C, 2H, 2O); spectral match to CCMSLIB00006716138, Tetrahydroxybile acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002E6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002E6
SCANS=998
ADDUCT=[M+H]+
EXACTMASS=424.282191830651
FORMULA=N/A
SPLASH=splash10-0fk9-1869000000-31969b48f7d8f6d2e774
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05517	8059.1
81.07052	16583.2
85.06583	4840.4
91.05499	7108.2
91.47678	2943.0
93.07024	14213.3
95.05005	3185.3
95.08605	28043.2
97.06555	3728.0
99.04471	4681.2
101.0605	10595.9
101.5686	3259.8
105.07047	16307.5
107.0494	2967.1
107.08579	18861.1
109.06612	3442.6
109.10168	14682.6
111.08136	5909.5
116.07114	5155.6
117.07089	4420.6
119.08579	15303.0
121.06575	3102.1
121.10152	32919.8
123.08084	6012.8
129.05453	2986.8
131.08578	22222.2
133.10129	17638.6
135.0809	3529.4
135.1167	18977.8
139.07599	10105.3
139.11188	29578.4
143.08626	10781.5
145.10127	30931.4
147.11708	24458.8
149.09619	2997.8
149.13336	8056.7
151.11224	3564.6
153.09154	5255.0
157.10132	30780.4
159.11688	36678.6
159.12784	3282.4
161.13281	16705.1
161.56848	2557.2
163.11194	5040.1
163.14893	5347.7
169.08723	5514.0
169.10172	6923.3
171.11699	18534.3
173.13266	20346.9
175.11253	13360.5
175.14867	8279.1
177.12823	7707.0
181.12292	3725.3
183.11633	6131.7
185.13216	18369.0
187.1123	3598.9
187.14903	11662.6
189.12799	3673.0
191.10715	5231.0
193.12273	4057.8
195.1185	3192.0
195.13788	6128.1
197.13245	14792.8
199.14847	14083.7
201.16496	5127.4
207.13913	4656.5
209.13277	3274.1
211.1479	20662.1
213.16345	13804.2
215.14468	9386.4
215.1795	6745.5
217.16069	3634.4
219.13866	3734.5
223.14943	5703.7
225.16417	16728.1
227.14467	6132.1
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227.20096	5081.9
229.15918	3549.5
233.15375	6864.2
235.14912	7188.2
237.16643	3330.2
239.14342	5370.6
239.17979	14945.1
241.15848	4481.0
243.13907	7124.1
243.21068	3740.5
245.15376	13757.2
245.18925	6406.9
251.16212	4470.5
252.18738	3678.1
253.15691	6194.3
253.19479	31679.1
255.21049	43817.8
257.15265	4754.3
259.17117	6289.4
261.16449	4539.7
264.17239	9303.9
271.1694	13445.1
271.207	7955.1
273.22195	6982.3
275.18127	3123.5
283.24326	9450.9
285.18481	5193.8
293.22864	8972.1
297.18472	5479.1
307.24298	7262.2
311.20114	6953.4
311.23581	6352.6
317.2265	16376.7
325.2533	7604.5
329.24646	5101.5
335.23602	42069.5
341.24808	6547.1
343.26294	11386.3
353.24744	216388.2
371.25797	254460.4
389.26913	73102.4
407.27945	14361.8
425.25421	8278.3
425.34085	3742.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002E7
PEPMASS=425.289584
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0053; sirius atomic difference: 1C, 2H, 2O; buddy atomic difference: 1C, 2H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002E7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002E7
SCANS=999
ADDUCT=[M+H]+
EXACTMASS=424.28228403
FORMULA=N/A
SPLASH=splash10-00dr-0449300000-e14feac680d29b7e7bc9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.63963	49.0
83.08799	22.0
84.69512	39.0
86.10282	31.0
93.07098	18.0
95.0892	66.0
99.04562	22.0
101.05989	17.0
105.0714	34.0
107.0871	16.0
109.10306	26.0
110.03752	34.0
110.09767	30.0
111.08467	18.0
115.07391	28.0
116.07055	52.0
119.08578	27.0
121.06409	28.0
121.09993	16.0
123.07976	52.0
125.08801	31.0
127.06642	31.0
127.08168	19.0
130.0524	27.0
131.03909	20.0
131.0847	63.0
131.98784	17.0
133.0988	96.0
135.11517	23.0
136.08003	19.0
137.08298	17.0
138.08934	24.0
139.06567	26.0
139.10176	59.0
140.11499	18.0
141.09389	28.0
143.08923	33.0
144.22342	47.0
145.09937	111.0
147.11838	100.0
149.12961	25.0
150.13599	30.0
151.07446	26.0
153.0764	22.0
155.08824	78.0
156.08688	31.0
157.10445	51.0
159.11618	105.0
161.10019	34.0
161.12932	62.0
163.10994	58.0
165.12415	51.0
167.0845	60.0
169.08066	44.0
169.10405	28.0
169.12418	23.0
170.10629	42.0
171.05074	29.0
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373.22849	22.0
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390.18274	33.0
390.26654	77.0
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410.19363	22.0
410.25052	28.0
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412.15204	16.0
415.73657	26.0
415.78223	20.0
417.7551	32.0
419.13068	17.0
422.17868	20.0
423.06445	19.0
423.16547	26.0
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423.28278	153.0
423.37164	18.0
423.72449	20.0
424.17023	28.0
424.22839	47.0
424.26144	89.0
425.19449	46.0
425.25342	121.0
425.341	47.0
425.86096	16.0
426.18579	47.0
426.24426	75.0
426.29645	59.0
426.9187	21.0
427.1145	14.0
427.20309	74.0
427.24832	67.0
427.30884	33.0
428.07117	30.0
428.15295	15.0
428.20374	18.0
428.26538	56.0
429.26028	118.0
439.0817	18.0
439.13281	22.0
445.23218	24.0
465.29126	24.0
481.22873	43.0
511.25418	21.0
535.17371	29.0
676.45135	25.0
744.40955	21.0
776.46631	29.0
1874.49707	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002E8
PEPMASS=425.289824
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0055; sirius atomic difference: 1C, 2H, 2O); spectral match to CCMSLIB00005465450, "(R)-4-((3R,5R,6R,7S,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002E8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002E8
SCANS=1000
ADDUCT=[M+H]+
EXACTMASS=424.28252439
FORMULA=N/A
SPLASH=splash10-00di-0987000000-c289afa0459ade2c401c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.07247	603.0
95.0526	116.0
95.0851	113.0
105.06998	469.0
107.08532	622.0
109.10247	527.0
112.09086	111.0
115.05715	130.0
115.07438	106.0
117.07388	121.0
119.08541	384.0
120.08925	124.0
121.06648	88.0
121.10036	244.0
122.06522	79.0
123.08173	186.0
125.09794	78.0
126.08691	86.0
127.32018	100.0
128.07593	81.0
129.06703	210.0
131.08615	539.0
132.09155	168.0
133.07028	109.0
133.09912	766.0
134.10658	82.0
136.1208	103.0
137.02718	79.0
137.05035	79.0
137.09433	184.0
137.13364	82.0
141.07144	130.0
141.09953	134.0
143.08308	177.0
144.08827	151.0
145.10066	1443.0
146.10263	260.0
147.08098	162.0
147.11554	901.0
147.14236	141.0
149.13361	407.0
149.15775	90.0
149.17369	107.0
151.14828	81.0
155.07204	304.0
157.09979	658.0
158.10507	81.0
159.11768	1250.0
160.11856	174.0
161.09225	142.0
161.13138	748.0
162.13614	132.0
163.11494	275.0
163.14323	81.0
165.08763	97.0
166.09085	84.0
168.06181	103.0
169.0867	339.0
170.0618	77.0
170.10545	281.0
171.08403	106.0
171.11676	584.0
172.1275	91.0
173.13251	897.0
174.13716	157.0
175.11217	336.0
175.1461	300.0
178.07149	111.0
178.12872	218.0
179.10616	281.0
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183.11815	496.0
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187.11029	100.0
187.14771	570.0
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196.11287	80.0
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199.11382	272.0
199.14716	1203.0
200.14987	146.0
201.12669	144.0
201.16278	472.0
202.1048	91.0
203.11311	113.0
203.14465	78.0
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205.15871	84.0
206.0484	108.0
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208.12546	94.0
209.13142	478.0
211.14803	398.0
212.14856	156.0
213.09735	103.0
213.16293	1772.0
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215.14227	233.0
215.17557	216.0
217.11406	97.0
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219.13919	198.0
221.11617	80.0
221.15334	90.0
223.14618	435.0
225.13034	148.0
225.16257	689.0
226.16638	157.0
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271.21082	117.0
272.16418	78.0
273.19165	153.0
275.11267	87.0
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277.18066	376.0
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280.22162	78.0
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297.24686	86.0
301.13547	135.0
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304.10062	88.0
304.2088	90.0
305.18591	91.0
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306.21848	188.0
307.24191	314.0
309.22202	106.0
309.25864	156.0
311.19986	204.0
311.23505	236.0
312.23715	125.0
317.22363	730.0
318.20895	84.0
323.24139	130.0
325.21213	134.0
325.25171	250.0
326.25351	107.0
327.27136	144.0
329.21262	161.0
332.63739	106.0
334.21451	91.0
335.17358	78.0
335.23657	756.0
336.23956	348.0
337.24438	180.0
338.22318	117.0
340.22086	87.0
341.78857	157.0
343.25922	180.0
344.26382	137.0
353.24686	3403.0
354.25424	960.0
355.26254	292.0
361.15033	78.0
363.18314	79.0
371.25702	8313.0
371.49536	88.0
372.25912	1962.0
372.34271	102.0
373.26126	289.0
380.76886	80.0
388.24524	139.0
389.26508	370.0
390.27014	93.0
405.32739	148.0
408.03082	89.0
416.21036	95.0
423.29138	84.0
424.26651	195.0
425.34689	85.0
426.27014	103.0
428.28027	119.0
493.10739	102.0
499.35858	88.0
501.79272	84.0
516.01886	93.0
529.28809	100.0
622.35138	83.0
623.05212	95.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002E9
PEPMASS=425.289817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0055; sirius atomic difference: 1C, 2H, 2O); spectral match to CCMSLIB00006716138, Tetrahydroxybile acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002E9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002E9
SCANS=1001
ADDUCT=[M+H]+
EXACTMASS=424.282516579255
FORMULA=N/A
SPLASH=splash10-0zmi-2977000000-b97e43ec85a1098ad84c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.80492	873.8
55.05478	1716.9
57.94046	853.1
59.04971	1649.7
67.05461	1591.3
71.0131	1302.4
71.12233	962.9
73.06509	3695.8
75.05334	1032.8
76.90076	1150.2
81.07001	3972.1
83.08572	2249.6
85.02867	1492.4
89.02338	2031.3
91.89212	1314.8
93.06994	3588.8
95.08562	5062.3
105.06987	3271.0
105.45242	1160.5
106.07352	1437.8
107.08546	6494.0
109.10123	3186.9
111.08031	1582.9
111.16415	1121.6
117.07011	1837.6
119.08556	3476.5
121.06502	1140.0
121.10126	4327.2
123.08065	2385.8
126.55177	1177.7
131.08548	2136.3
131.83536	1095.2
133.10124	4861.0
135.11682	3039.7
143.08571	2836.7
145.10104	9357.3
147.11685	7898.3
149.13274	1489.8
157.10139	3992.5
159.11694	11888.7
160.12036	1355.5
161.13261	5070.0
163.1481	1538.4
169.08588	6768.2
171.11687	2638.2
173.13274	6526.1
174.13644	1779.8
175.1118	2488.5
175.14832	2757.6
176.23943	1280.4
177.09103	1346.9
183.11682	1535.8
185.13295	3793.1
187.14821	1911.7
188.15163	1509.0
189.16388	2775.0
191.1068	1651.0
197.13272	2401.6
199.13278	1832.7
199.14815	4099.8
201.16374	3183.7
205.12265	2083.9
211.14818	4113.6
213.16431	5567.8
215.16438	1856.5
225.16396	3501.7
227.17914	1797.4
231.1387	1381.3
231.17471	1435.3
232.27364	1269.5
237.16452	1492.7
239.17938	2151.7
243.1378	2746.1
245.15385	3584.4
253.19542	15836.1
254.19972	3742.9
255.21092	36081.1
256.21463	9177.5
271.16956	1403.1
271.20578	1839.2
273.22119	1925.1
283.24301	5737.9
284.24561	2449.6
293.22635	3429.0
294.89108	1256.7
301.25311	1533.6
305.11685	1186.1
307.24194	2171.2
311.23709	5188.8
312.241	1407.5
313.74512	1186.4
317.22815	1627.9
325.25323	1500.7
329.24692	2640.6
335.23694	7846.5
336.24081	2721.9
344.21857	1300.8
353.24765	35631.7
354.25162	7926.4
371.25836	27630.0
372.26184	8413.7
374.5126	1212.1
389.26901	4472.1
390.27121	1502.5
432.15512	1273.6
434.52985	1394.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EA
PEPMASS=425.289933
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0056; sirius atomic difference: 1C, 2H, 2O; buddy atomic difference: 1C, 2H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EA
SCANS=1002
ADDUCT=[M+H]+
EXACTMASS=424.282633
FORMULA=N/A
SPLASH=splash10-00dj-0639300000-8a124cdcb3d2c45abd30
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EB
PEPMASS=425.290576
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0063; sirius atomic difference: 1C, 2H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EB
SCANS=1003
ADDUCT=[M+H]+
EXACTMASS=424.283275604
FORMULA=N/A
SPLASH=splash10-05aj-4932100000-bdc1dd00bc9ec58c496c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EC
PEPMASS=425.291041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0067; sirius atomic difference: -3C, -2H, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EC
SCANS=1004
ADDUCT=[M+H]+
EXACTMASS=424.28374109
FORMULA=N/A
SPLASH=splash10-004i-0459700000-835b179dded547ef2b1c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ED
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EE
PEPMASS=425.291251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EE
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BEGIN IONS
TITLE=GNPS2LIB000000002EF
PEPMASS=425.291441
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0071) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EF
SCANS=1007
ADDUCT=[M+H]+
EXACTMASS=424.28414086
FORMULA=N/A
SPLASH=splash10-0fki-0689510000-06ec39e0352a6518508b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EG
PEPMASS=425.29185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[2 Conflicting Annotations, See Library] Candidate bile acid C23_dihydroxy (delta mass 46.0076; sirius atomic difference: 1C, 2H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EG
SCANS=1008
ADDUCT=[M+H]+
EXACTMASS=424.28455035
FORMULA=N/A
SPLASH=splash10-00dr-0549300000-8d7dc62eced6481396d8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1942.7124	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EH
PEPMASS=425.292084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0078; sirius atomic difference: -3C, -2H, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EH
SCANS=1009
ADDUCT=[M+H]+
EXACTMASS=424.28478415
FORMULA=N/A
SPLASH=splash10-0fe0-0469400000-d2ff4adbc371418c937b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1974.61523	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EI
PEPMASS=425.292589
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0083; sirius atomic difference: 1C, 2H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EI
SCANS=1010
ADDUCT=[M+H]+
EXACTMASS=424.28528898
FORMULA=N/A
SPLASH=splash10-05di-0779600000-ed62772c0c6c7c931548
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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389.27011	95.0
390.39316	20.0
391.09238	41.0
391.15503	19.0
391.26196	48.0
391.84476	15.0
391.91107	14.0
392.08505	12.0
392.24857	21.0
393.26553	28.0
394.22119	24.0
395.77258	19.0
398.25241	30.0
405.26056	83.0
406.25604	30.0
407.25003	91.0
408.2287	48.0
408.28067	21.0
408.31085	48.0
409.22055	48.0
409.26532	37.0
409.30789	22.0
409.34125	24.0
410.29224	31.0
411.20148	24.0
412.29929	34.0
413.20905	21.0
413.23093	21.0
422.289	25.0
423.28854	132.0
423.38229	22.0
423.44714	25.0
423.74561	41.0
424.13419	13.0
424.26871	52.0
424.30087	73.0
425.2142	157.0
425.2915	193.0
425.34341	22.0
426.25128	45.0
426.30939	103.0
426.3924	34.0
427.12527	22.0
427.28259	64.0
427.3226	16.0
427.35855	31.0
427.7916	59.0
428.22696	13.0
428.27173	19.0
428.3147	33.0
429.30838	42.0
429.44766	35.0
430.30298	17.0
432.3302	17.0
442.27438	20.0
449.24252	16.0
461.22974	20.0
477.22141	24.0
487.23209	20.0
506.1767	22.0
545.3786	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EJ
PEPMASS=425.293761
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0095; sirius atomic difference: -5C, 2H, 4N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EJ
SCANS=1011
ADDUCT=[M+H]+
EXACTMASS=424.28646123
FORMULA=N/A
SPLASH=splash10-00bi-0369800000-027e3a3cfde5a611e939
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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142.07951	22.0
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149.09932	22.0
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151.11554	47.0
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155.07365	31.0
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161.09521	14.0
165.07405	25.0
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170.114	24.0
171.12257	21.0
174.11652	22.0
175.1541	29.0
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179.16203	30.0
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183.12407	29.0
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191.11113	19.0
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199.09294	25.0
199.15414	49.0
200.10083	25.0
201.13087	38.0
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203.67886	18.0
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207.11948	25.0
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211.14464	12.0
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426.20087	21.0
426.23636	63.0
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428.30255	25.0
428.64355	26.0
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435.2533	31.0
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552.41559	32.0
558.87415	12.0
574.30267	24.0
592.31787	17.0
625.39502	20.0
668.41193	16.0
670.34375	17.0
737.37341	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EK
PEPMASS=425.302086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0178; sirius atomic difference: 5C, 2H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EK
SCANS=1012
ADDUCT=[M+H]+
EXACTMASS=424.294785973029
FORMULA=N/A
SPLASH=splash10-0ac1-2940100000-f6f18ea5222b2c5a9308
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.05383	21056.2
81.06453	2936.8
81.06947	126116.8
83.04883	23369.9
83.0851	84363.1
83.09012	2688.5
85.02793	3189.0
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85.10074	6849.7
89.05915	3812.8
91.05357	20245.8
91.52554	1898.7
93.06923	62450.8
93.0748	4300.9
95.04848	32683.4
95.08488	117748.0
97.06414	32539.4
97.10053	36003.4
99.02605	2171.6
99.0435	9372.4
99.07965	24443.2
101.05896	5573.5
103.03846	2838.1
105.03294	2967.1
105.06918	52027.0
107.04841	7104.4
107.08477	98210.1
109.064	29299.7
109.10043	132000.5
110.10384	7989.4
111.04338	5162.1
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111.11616	20320.2
113.05897	8185.7
113.09521	16358.4
113.13132	2801.9
115.05392	2487.7
115.07476	5510.4
115.87617	2579.4
116.99968	3519.4
117.06875	10832.7
117.09023	5844.6
119.04858	2466.0
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121.09147	2225.8
121.10033	95467.0
123.04314	5397.5
123.07949	24263.8
123.1067	4207.5
123.11592	112665.9
125.05896	9000.0
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125.13145	3893.7
127.07445	4987.9
127.11096	16726.1
128.06105	3919.2
128.11429	5222.0
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130.15829	3605.0
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133.02507	6710.4
133.06384	9733.4
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137.05887	9680.1
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141.05397	3193.2
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143.06966	9354.7
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144.09261	2973.0
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147.07959	17094.7
147.11591	57016.1
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149.0224	68757.2
149.09517	21636.5
149.13148	36408.6
150.0257	45662.3
151.0273	22699.0
151.07372	12111.1
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153.05406	3954.4
153.09029	3972.2
153.12651	10009.4
155.06938	10974.6
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155.1055	8573.5
155.14169	3836.7
156.09251	5606.3
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157.10011	53588.6
159.0101	3119.7
159.07961	14559.2
159.11575	62119.7
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161.09514	25546.7
161.13139	41615.3
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163.11044	20334.8
163.14696	23542.6
165.0685	2799.1
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165.16304	18025.4
167.03268	5445.2
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167.10516	6148.2
167.14153	2658.9
167.99306	2878.2
168.0359	7065.4
169.03667	4030.7
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171.07932	10485.6
171.1158	43455.6
173.05844	2387.3
173.0799	5210.2
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174.12621	21642.3
175.07413	4502.8
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183.11548	37301.6
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187.1104	25181.9
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193.10014	5640.2
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311.19852	9081.6
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313.21417	7398.5
319.20203	8428.2
319.23553	3030.1
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323.19867	12378.8
323.23413	7319.6
325.21127	6460.2
325.25092	6445.2
327.19357	3336.7
327.23129	5635.4
333.2197	3374.4
337.21436	14543.9
337.25095	9679.9
341.20886	6202.8
341.24658	4972.4
349.25107	6482.5
351.19186	2814.2
351.22937	5544.8
351.26691	3545.6
355.22336	6094.0
361.24814	4132.6
363.26617	3080.2
365.20459	3594.8
365.24399	4672.7
365.28339	4677.6
367.26059	2693.4
379.25882	5633.3
379.2999	13940.5
384.21854	3474.9
389.28067	36197.1
389.32574	5299.5
397.30887	4157.0
407.29083	102317.8
407.32819	14354.1
425.21988	18054.5
425.25937	58161.7
425.30115	94821.5
425.34268	12050.0
447.34338	9313.5
448.34967	2623.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EL
PEPMASS=425.304876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[2 Conflicting Annotations, See Library] Candidate bile acid C23_dihydroxy (delta mass 46.0206; sirius atomic difference: 5C, 2H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EL
SCANS=1013
ADDUCT=[M+H]+
EXACTMASS=424.297576344998
FORMULA=N/A
SPLASH=splash10-057j-5951200000-166c08596d868eeec751
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01857	1609.2
55.05473	30104.9
57.03411	3105.7
57.07034	25086.6
59.04673	2061.2
59.04959	25558.6
63.03746	1284.0
67.0545	11653.0
69.03384	2627.3
69.0702	41130.2
71.04953	8692.7
71.08582	12248.0
79.05444	11265.2
81.07001	71418.9
81.30836	1558.6
83.04932	5582.6
83.08563	56816.9
85.06489	4557.6
85.10124	6567.2
91.05435	9177.4
93.0639	2337.5
93.06981	32598.7
93.07529	2713.9
95.04903	4462.3
95.08549	70803.6
97.06479	12562.5
97.10114	38096.8
99.08049	7395.4
105.06985	20306.0
107.04897	1815.8
107.08549	50276.0
109.06469	16166.3
109.10119	49726.2
111.08062	10354.3
111.11683	6429.7
113.09592	7063.6
117.06998	3204.6
119.08538	23224.9
121.06438	7408.2
121.10108	42595.9
123.08049	10329.2
123.11678	34593.8
125.09605	6713.0
125.13248	3341.5
127.11172	11573.8
129.07016	2679.9
131.08563	15281.3
133.06422	2488.7
133.10112	24796.4
135.08034	3975.5
135.11673	34163.4
137.09581	5515.9
137.13243	23652.7
139.11223	2604.1
143.08517	10453.9
145.06436	1603.2
145.10097	25871.2
147.08044	4852.3
147.1169	27390.4
149.09636	4313.8
149.13216	10630.7
151.11151	6669.5
151.14809	5253.3
153.09126	1875.9
153.12706	10938.3
155.086	7352.6
155.14261	2589.1
157.10118	14661.7
159.0806	2916.6
159.11697	26908.9
161.09622	7965.8
161.13243	23653.2
163.11188	4455.2
163.14806	8812.3
167.14259	1538.3
169.10086	10363.7
171.08078	3619.7
171.11664	21345.7
173.09566	8650.5
173.13242	18690.8
175.09764	1696.5
175.1118	3663.7
175.14813	13083.7
177.12773	2798.1
177.16368	35369.6
179.10602	2765.0
179.14302	6228.0
179.17897	4989.7
180.71094	1661.5
181.10088	4852.4
183.11627	13476.2
185.09647	1886.3
185.13232	15392.5
187.11176	3765.6
187.14833	18822.6
189.09079	3268.6
189.12694	5579.5
189.16333	9717.8
191.10579	1889.4
191.14282	4144.4
191.17941	6275.6
193.15866	6162.2
195.11703	7872.7
197.13214	16976.6
199.11194	4344.3
199.14833	12602.8
201.1275	13791.3
201.16406	11125.2
203.17918	5144.4
205.15854	2897.5
205.19505	11520.6
207.11769	1987.7
207.13718	3130.1
209.13248	9553.3
211.14821	15172.9
212.11789	1684.9
213.1274	5834.5
213.16312	13655.2
215.1432	4317.7
215.17926	13386.3
217.15852	2829.5
217.19443	3278.3
219.17415	2963.7
221.13182	4141.8
221.15367	10142.4
223.14813	8351.9
224.1545	1508.4
225.10901	2451.9
225.12845	3519.9
225.16423	6674.8
227.12535	2054.4
227.14351	17509.9
227.17801	7394.7
228.15048	15204.3
229.15862	28161.1
229.19521	4491.2
231.17392	4898.4
231.21072	3976.4
233.15559	1884.3
233.18817	2090.2
235.14806	3139.4
237.12669	2439.4
237.16422	3950.6
239.14244	4419.0
239.17952	3459.5
241.12196	4546.5
241.15843	5504.4
241.19516	4544.4
243.17418	3010.9
243.21062	3646.0
245.19052	2083.3
247.16934	6804.0
249.16333	4729.7
251.1431	2277.5
251.17941	10596.7
253.15778	2649.4
253.19472	19278.2
255.13863	2337.0
255.17639	3812.5
255.21048	6656.7
256.14471	2849.9
257.15399	3365.6
257.18863	1990.9
263.14182	1939.8
263.17865	2813.6
265.15787	8507.1
265.19525	3693.6
266.16626	4527.1
267.1745	14370.7
267.20132	2037.6
268.18149	3811.7
269.15652	2697.0
269.18961	17673.7
269.22018	2277.9
271.20514	35244.3
273.18494	2348.2
281.15302	1670.5
281.18921	2170.8
281.22705	3279.5
283.16913	20320.8
283.20102	2938.8
283.24216	7081.0
284.1763	15217.5
285.18484	12251.4
285.21887	2994.3
287.20071	9369.7
289.21738	2551.4
291.21002	3092.6
295.20544	4262.2
295.24011	2563.0
297.22171	3736.4
299.23444	2680.3
301.21613	3607.5
301.25165	2258.1
305.22412	2246.7
306.27951	5643.2
307.24149	2991.4
309.22144	16199.8
311.20132	3539.4
311.23639	3755.7
313.21631	3426.2
313.25232	1984.5
315.23138	4470.0
319.20398	2200.6
323.23605	17127.5
325.2525	4328.1
329.24838	2428.7
337.21454	2463.6
337.25311	4870.4
341.2471	10919.7
349.25476	2861.3
351.27008	3537.4
355.26093	2774.1
367.30145	1881.7
379.29797	2066.9
389.32214	4982.3
407.29263	29320.0
407.33173	32903.1
425.15637	3854.1
425.25015	9859.3
425.30399	79023.6
425.34467	55627.1
426.30933	2223.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EM
PEPMASS=425.3408
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0565; sirius atomic difference: 6C, 6H, -2O; buddy atomic difference: 6C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EM
SCANS=1014
ADDUCT=[M+H]+
EXACTMASS=424.3334995625221
FORMULA=N/A
SPLASH=splash10-052b-1920000000-f24160003049f759f1d6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05483	9726.4
57.03423	2344.0
57.07053	7054.9
58.101	2247.5
59.05004	3430.1
59.94019	2522.9
67.05485	13812.4
69.0705	17250.8
73.77698	2393.8
73.84389	2720.1
79.05471	10702.4
81.07046	51823.5
83.04978	4562.6
83.08609	17908.8
85.06525	5090.1
91.05467	12712.7
93.0703	50029.6
95.08597	115490.9
97.06508	8506.7
97.10136	13605.6
99.08052	7556.0
105.07021	48920.3
107.08587	92539.2
109.06505	7080.6
109.10143	94062.4
111.08083	22027.7
113.09649	5218.5
117.0699	6709.3
119.08571	94458.3
121.06497	9487.6
121.10134	108262.7
123.08058	15642.0
123.11713	39894.6
125.09604	27865.3
127.51057	3296.9
131.08559	28926.9
133.10124	105627.8
135.08015	7568.4
135.11676	63560.7
137.09602	40915.4
137.13268	12558.0
139.11148	7144.3
143.08534	11643.1
145.08879	5018.8
145.10107	68722.0
147.08035	3643.2
147.1041	4402.0
147.11676	69800.6
149.09647	15259.4
149.13243	67663.0
151.1114	17095.2
157.10097	20059.8
159.11668	65735.0
160.32887	2704.9
161.09644	7527.5
161.13243	57494.6
163.02733	3066.2
163.11208	16910.4
163.14793	44386.2
165.12669	7226.6
169.10164	5540.0
171.11684	21176.4
173.13251	64916.7
175.11165	7459.5
175.14821	61904.7
177.1275	9704.6
177.16385	32889.6
179.14287	4696.8
181.15892	4191.1
183.11678	6126.7
185.13235	19769.5
187.14807	62975.2
189.12741	6461.8
189.16357	56970.0
191.14297	22239.8
191.17842	11059.0
193.15799	7142.8
197.13268	10221.7
199.14781	33074.9
201.12984	4027.7
201.16365	68850.6
203.14319	8008.1
203.17911	37602.6
205.15846	22147.2
207.17422	5563.2
209.1311	3698.8
211.14758	5214.7
213.16356	18767.8
215.14247	4637.3
215.17964	20756.7
217.15811	15874.6
217.1955	6389.7
219.17444	24453.4
223.14772	5139.7
225.16335	6508.0
227.17906	15140.6
229.15823	3912.5
229.19499	10647.6
231.17371	10106.1
233.18944	13054.9
233.21484	3483.4
233.23514	3088.0
237.16379	2702.1
239.17886	6111.2
241.19502	10624.1
243.17375	6347.4
243.21085	5986.5
245.18968	12773.2
247.20515	2988.9
253.19553	5714.4
255.17816	3461.1
255.21098	8597.5
257.18997	8352.9
259.20569	5744.2
265.19629	3125.1
267.21051	4375.2
269.18991	3772.0
269.22491	4496.1
271.20618	4328.6
273.2211	3618.1
279.21072	3770.1
281.22632	3514.6
283.2413	3947.0
285.22009	3652.7
295.24277	4842.2
297.22162	2619.2
297.2561	5402.9
305.21994	2774.4
307.24179	3053.6
311.23608	6450.6
323.23227	5113.0
325.25208	10038.4
329.24811	3195.6
337.25085	3695.5
337.29312	3070.3
355.26816	3581.1
365.1925	8368.9
389.32025	9373.3
407.33035	54529.7
407.38779	4124.9
425.2149	12368.9
425.34058	76570.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EN
PEPMASS=425.341149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0568; sirius atomic difference: 6C, 6H, -2O; buddy atomic difference: 6C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EN
SCANS=1015
ADDUCT=[M+H]+
EXACTMASS=424.33384861
FORMULA=N/A
SPLASH=splash10-0pi9-0940000000-bc7ea02dc139a6376d02
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.90395	160.0
58.30102	120.0
58.96433	168.0
67.64024	132.0
70.46152	116.0
79.05109	132.0
81.06911	520.0
82.07023	192.0
83.05457	120.0
87.2365	132.0
88.67081	120.0
91.01699	148.0
91.0514	256.0
92.66777	116.0
93.06816	820.0
93.83697	128.0
94.07439	172.0
94.86021	116.0
95.08405	1080.0
97.0652	200.0
99.07999	128.0
103.05171	200.0
105.06841	1100.0
106.07386	152.0
107.08467	1856.0
108.08573	248.0
109.07133	152.0
109.09966	1524.0
110.10385	112.0
111.07864	1040.0
111.11595	296.0
112.08142	124.0
113.00379	104.0
113.09625	288.0
115.04179	124.0
117.07014	324.0
117.25876	120.0
117.42486	152.0
117.78334	128.0
118.28311	136.0
118.87294	128.0
119.08432	3040.0
120.09009	432.0
121.06327	332.0
121.10033	2976.0
122.10306	104.0
122.99097	120.0
123.05819	224.0
123.07796	804.0
123.11647	1260.0
124.08055	148.0
124.12098	116.0
124.50723	148.0
125.09456	340.0
126.09211	116.0
126.88943	140.0
127.10038	144.0
129.09276	140.0
130.07413	124.0
131.05046	132.0
131.08475	1040.0
132.09206	180.0
133.10126	3212.0
133.2366	116.0
134.08253	236.0
134.10396	496.0
135.0813	396.0
135.11531	2308.0
136.1196	352.0
137.09383	1208.0
137.13206	200.0
138.03122	108.0
138.10162	188.0
139.11011	368.0
140.10378	140.0
141.07544	192.0
142.99657	164.0
143.08594	448.0
144.09474	212.0
145.05933	224.0
145.10107	3180.0
146.10138	212.0
147.08145	436.0
147.11665	2152.0
148.11861	220.0
149.00208	128.0
149.06487	92.0
149.09666	1516.0
149.13239	2544.0
149.17229	140.0
150.1331	260.0
151.0789	92.0
151.11043	796.0
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155.08339	184.0
157.09956	472.0
158.10825	400.0
159.11671	3268.0
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160.12196	720.0
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162.06743	124.0
162.10039	260.0
162.1347	180.0
163.11224	892.0
163.14731	1552.0
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164.15271	108.0
165.12308	456.0
165.16318	144.0
166.13513	132.0
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169.97487	144.0
170.0896	152.0
171.11562	568.0
172.12541	368.0
172.80676	136.0
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173.1649	140.0
174.13591	384.0
175.11688	176.0
175.1478	2408.0
176.12131	128.0
176.15224	528.0
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178.12862	200.0
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180.14093	140.0
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182.16721	120.0
183.11473	340.0
183.85901	120.0
184.12317	96.0
185.1338	920.0
186.1398	284.0
187.11595	92.0
187.14842	3548.0
188.1501	996.0
189.04706	120.0
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189.16315	2544.0
190.12215	120.0
190.1682	236.0
191.14226	1456.0
191.17993	920.0
192.18222	112.0
193.15689	188.0
193.20454	124.0
194.15834	100.0
194.2356	124.0
195.17413	120.0
197.13144	368.0
199.10773	120.0
199.14787	944.0
200.12515	108.0
200.14995	244.0
201.10033	124.0
201.12596	332.0
201.16354	3876.0
202.10216	84.0
202.16559	1128.0
203.10466	120.0
203.14514	264.0
203.17764	1912.0
204.14587	124.0
204.18488	224.0
205.15785	2232.0
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206.16209	592.0
207.17303	368.0
208.17805	160.0
209.12819	84.0
210.13745	136.0
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211.14323	184.0
212.14799	200.0
213.16278	668.0
214.17464	192.0
215.08421	96.0
215.14992	176.0
215.17741	2156.0
216.18379	332.0
217.09038	136.0
217.15952	1084.0
217.1974	488.0
218.15979	408.0
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220.17834	888.0
221.0428	124.0
221.18753	556.0
222.18413	140.0
223.15027	120.0
225.15872	248.0
226.17224	184.0
227.09682	132.0
227.17596	484.0
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229.19504	704.0
230.19849	120.0
231.17635	552.0
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232.17754	88.0
232.20807	188.0
233.19011	724.0
234.19315	208.0
235.17001	136.0
235.20135	132.0
237.16319	168.0
239.17619	412.0
241.16557	140.0
241.19362	756.0
242.19936	224.0
243.13983	120.0
243.17377	232.0
243.21281	288.0
244.17436	236.0
245.18939	568.0
245.22629	204.0
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247.2045	180.0
249.16608	104.0
250.33473	128.0
251.17589	160.0
252.18227	92.0
253.19731	192.0
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255.21248	388.0
256.2114	96.0
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258.17361	108.0
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261.22144	328.0
263.20288	256.0
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1159.10864	120.0
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1299.65881	132.0
1381.36633	148.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EO
PEPMASS=425.340502
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0562; sirius atomic difference: 6C, 6H, -2O; buddy atomic difference: 6C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EO
SCANS=1016
ADDUCT=[M+H]+
EXACTMASS=424.33320197
FORMULA=N/A
SPLASH=splash10-0pba-0971100000-c76151c9c3bf43972bf6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EP
PEPMASS=425.341618
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0573; sirius atomic difference: 6C, 6H, -2O; buddy atomic difference: 6C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EP
SCANS=1017
ADDUCT=[M+H]+
EXACTMASS=424.334317792073
FORMULA=N/A
SPLASH=splash10-002k-2920000000-2609f961f515ac601742
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05475	6788.6
55.31618	1194.3
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425.34171	15537.6
426.32114	2652.8
426.34662	3374.9
426.37372	3125.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EQ
PEPMASS=425.34051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0562; sirius atomic difference: 6C, 6H, -2O; buddy atomic difference: 6C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EQ
SCANS=1018
ADDUCT=[M+H]+
EXACTMASS=424.33320984
FORMULA=N/A
SPLASH=splash10-05i9-0962400000-d4c73bb3cd173139b523
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.06905	82.0
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85.02264	20.0
85.0855	30.0
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109.97022	16.0
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111.08097	25.0
111.11397	52.0
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115.1099	28.0
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395.29675	30.0
404.15881	12.0
405.34122	25.0
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405.80826	21.0
407.23932	18.0
407.32755	462.0
407.72864	14.0
408.33954	123.0
408.93906	15.0
409.2601	22.0
409.35312	58.0
410.34497	19.0
420.02444	25.0
422.99408	11.0
423.22263	33.0
423.27725	89.0
423.35974	826.0
423.64526	11.0
423.75085	34.0
424.21057	31.0
424.24777	34.0
424.32111	85.0
424.36301	228.0
424.5304	21.0
424.74771	17.0
425.18744	31.0
425.26825	81.0
425.33817	335.0
425.37323	95.0
426.1788	20.0
426.26831	47.0
426.33881	190.0
427.04373	20.0
427.26599	22.0
427.35907	161.0
428.26868	15.0
428.34677	25.0
429.30447	17.0
429.38055	44.0
463.20871	16.0
533.35913	20.0
545.30261	22.0
631.36597	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ER
PEPMASS=425.341357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0571; sirius atomic difference: 6C, 6H, -2O; buddy atomic difference: 6C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ER
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ER
SCANS=1019
ADDUCT=[M+H]+
EXACTMASS=424.33405674281
FORMULA=N/A
SPLASH=splash10-0a7j-2951100000-87a08d60b2eb6f672c6d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.0443	4770.4
77.03906	2907.7
79.05439	67177.3
81.03389	2628.5
81.07004	356018.9
82.07332	9082.6
83.04929	32269.2
83.08565	397507.2
84.08105	2767.9
84.08887	5616.7
85.02835	4667.0
85.06489	50316.0
85.10136	30764.5
87.04457	3229.1
88.64396	2548.2
91.05418	57979.9
93.0699	165087.2
93.09282	2333.2
94.07298	2907.4
95.04911	44208.5
95.08552	321291.6
96.08905	7004.0
97.02863	3192.3
97.0648	64651.1
97.10119	144608.0
98.10408	3203.0
99.044	7017.8
99.08034	20623.1
101.05978	8470.2
105.06989	146456.7
106.07288	3216.9
107.0493	13380.0
107.0855	266011.9
108.08881	5472.9
109.06473	67752.5
109.10117	282175.8
110.10473	5134.0
111.04397	6591.9
111.08038	62082.2
111.11675	44510.8
113.05962	10031.2
113.09605	31660.5
115.05428	5121.1
116.0621	2931.2
117.06986	37020.0
119.04924	5760.9
119.08554	161398.9
120.08948	2946.3
121.06474	48732.3
121.10114	206524.8
122.10447	2611.5
123.04408	6148.9
123.08041	56921.5
123.11674	165828.7
124.12055	4890.2
125.05983	12198.6
125.09608	65158.2
125.13249	31949.0
127.0753	7710.5
127.11163	21058.6
128.06258	8852.5
129.06982	35605.2
129.09059	2630.5
130.07803	3623.2
131.08545	104495.2
133.06459	20100.5
133.10117	163697.2
135.08044	56831.3
135.11673	146508.0
135.8428	3057.2
136.12039	4052.2
137.05954	9352.7
137.09625	47344.7
137.1324	106871.4
138.09128	2953.4
139.07536	11272.0
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139.14803	8810.8
141.06967	16365.8
141.09113	5848.5
141.12733	7631.3
142.07733	9593.0
143.08554	94179.7
143.10672	7381.9
144.09058	3254.2
145.06516	14421.5
145.10115	173749.3
147.0804	43958.4
147.11678	149349.5
148.12029	6264.3
149.05969	7682.7
149.09618	46356.8
149.1324	87423.5
151.0752	14003.2
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151.14836	25516.6
153.09073	8324.8
153.12746	29712.3
155.08557	70392.7
155.10593	5593.5
155.14313	13005.1
156.09235	8394.8
157.06483	10193.2
157.10118	160647.4
158.07138	3173.1
158.1048	4802.0
159.08069	34714.5
159.1169	167303.3
160.12094	4199.6
161.05949	5595.2
161.09608	54476.8
161.13252	157500.1
163.07539	8226.3
163.11179	36358.2
163.14815	102219.8
165.06975	6386.6
165.09122	12838.9
165.12758	21598.4
165.1635	13888.8
166.07735	3357.3
167.07178	5191.9
167.08578	17859.9
167.1068	9551.2
167.1425	6787.3
168.09348	6157.6
169.1012	74839.0
170.10742	5716.1
171.08044	30826.5
171.11681	118945.4
172.1218	3841.1
173.09605	135102.7
173.13242	99579.8
174.10204	5466.1
174.13716	4835.6
175.07571	8534.1
175.11185	72060.0
175.14813	73464.1
177.09125	10737.4
177.12746	30671.6
177.16389	44976.9
179.08592	11354.4
179.10681	8752.0
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179.17834	4144.3
180.09332	4498.5
181.10112	45613.6
181.11829	4687.3
181.12259	4069.8
181.15878	6990.0
182.10895	10210.2
183.08096	8770.8
183.11682	103662.8
183.13358	5378.2
184.08913	3286.5
184.12387	4615.7
185.05998	3105.4
185.09641	48727.5
185.13242	109716.8
187.07559	5799.8
187.11192	56278.0
187.14806	80445.8
188.15202	4166.9
189.09099	21251.1
189.12738	43168.7
189.14374	4328.2
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189.16364	47013.9
191.10651	46908.0
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191.17957	33208.5
192.09349	3178.9
193.10153	23428.8
193.12122	5306.1
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193.19586	5458.4
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196.12398	9289.0
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203.10655	20441.5
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205.10251	6595.5
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219.11737	8109.5
219.13811	9309.9
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228.14694	4292.3
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238.17172	5115.1
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241.12202	14501.0
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241.19505	30259.7
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243.21021	18561.8
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245.15376	36480.8
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247.14891	32125.0
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249.22044	3373.4
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250.17079	14909.6
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253.13087	4369.2
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255.17456	45314.6
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281.19019	30291.4
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325.28766	5775.8
327.19675	4755.9
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327.26871	18019.5
331.23639	3183.4
333.21893	6742.7
333.25763	4755.9
337.21597	27259.3
337.25388	27368.3
337.28967	5647.0
339.15848	8215.1
339.26935	5586.8
341.21103	11891.4
341.24838	13893.7
341.28452	4177.0
347.23566	5772.8
347.27365	11128.2
349.25269	7592.2
349.29016	6480.2
351.23059	6030.1
351.26996	11269.5
353.28412	4580.0
355.22546	10535.3
355.26297	11147.7
355.30096	6362.8
357.17136	6008.4
361.29068	17142.9
363.26752	6225.6
363.30823	5457.2
364.27454	3726.9
365.28455	16243.6
367.26285	6385.0
367.30164	4129.7
371.27274	13350.3
377.28271	6946.3
379.25995	2717.7
379.29843	55469.6
379.33691	7187.6
381.31631	5117.9
383.29327	5956.1
389.28397	57567.8
389.32178	46020.3
397.30692	18089.4
407.29468	301357.6
407.33435	140626.9
425.30405	248716.6
425.34534	222336.0
447.34534	17244.0
448.35202	5833.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ES
PEPMASS=425.341338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.057; sirius atomic difference: 6C, 6H, -2O; buddy atomic difference: 6C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ES
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ES
SCANS=1020
ADDUCT=[M+H]+
EXACTMASS=424.33403784
FORMULA=N/A
SPLASH=splash10-00dr-0962500000-4fcc4cb99fc513e851b6
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ET
PEPMASS=425.341348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.057; sirius atomic difference: 6C, 6H, -2O; buddy atomic difference: 6C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ET
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ET
SCANS=1021
ADDUCT=[M+H]+
EXACTMASS=424.33404823
FORMULA=N/A
SPLASH=splash10-004i-0884900000-69bc0587656827a983e2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1937.03784	20.0
1969.11377	20.0
1990.99011	20.0
1998.51929	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EU
PEPMASS=425.342328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.058; sirius atomic difference: 6C, 6H, -2O; buddy atomic difference: 6C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EU
SCANS=1022
ADDUCT=[M+H]+
EXACTMASS=424.335027513387
FORMULA=N/A
SPLASH=splash10-0a6r-0940200000-bf805ae8209d3dae4ef9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EX
PEPMASS=425.374119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0898; sirius atomic difference: 7C, 10H, -3O; buddy atomic difference: 2C, 10H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EX
SCANS=1025
ADDUCT=[M+H]+
EXACTMASS=424.36681867
FORMULA=N/A
SPLASH=splash10-004i-0983600000-c575d6475cbdaa455bcd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1942.70105	20.0
1949.92847	20.0
1953.67029	20.0
1961.50793	20.0
1962.16833	20.0
1977.25671	20.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0914; sirius atomic difference: 2C, 10H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EY
SCANS=1026
ADDUCT=[M+H]+
EXACTMASS=424.36843818
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002EZ
PEPMASS=425.375837
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0915; sirius atomic difference: 7C, 10H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002EZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002EZ
SCANS=1027
ADDUCT=[M+H]+
EXACTMASS=424.36853718
FORMULA=N/A
SPLASH=splash10-004i-0896700000-eba817d59eee99bf0de0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002F0
PEPMASS=425.376784
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0925; sirius atomic difference: 7C, 10H, -3O; buddy atomic difference: 7C, 10H, -3O); spectral match to CCMSLIB00011427897, BETULIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002F0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002F0
SCANS=1028
ADDUCT=[M+H]+
EXACTMASS=424.36948363
FORMULA=N/A
SPLASH=splash10-0k9j-0950100000-ddd07de6ea1070a41bc4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002F1
PEPMASS=425.3762
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0919; sirius atomic difference: 2C, 10H, 2N, -1O; buddy atomic difference: 7C, 10H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002F1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002F1
SCANS=1030
ADDUCT=[M+H]+
EXACTMASS=424.36890049
FORMULA=N/A
SPLASH=splash10-004i-0895800000-6c3de7b0e0b4d9a48464
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002F2
PEPMASS=425.376557
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0923; sirius atomic difference: 7C, 10H, -3O; buddy atomic difference: 7C, 10H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002F2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002F2
SCANS=1032
ADDUCT=[M+H]+
EXACTMASS=424.36925748
FORMULA=N/A
SPLASH=splash10-004i-0795600000-668568688ace62b26773
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1972.93054	20.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0924; buddy atomic difference: 7C, 10H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002F3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002F3
SCANS=1033
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-004i-0794700000-d8ac8103ba13470f1551
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002F4
PEPMASS=425.376613
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0923; sirius atomic difference: 7C, 10H, -3O; buddy atomic difference: 7C, 10H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002F4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002F4
SCANS=1034
ADDUCT=[M+H]+
EXACTMASS=424.3693132
FORMULA=N/A
SPLASH=splash10-056r-0893500000-0beab7b8fa23fe8353e1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002F5
PEPMASS=425.376681
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0924; sirius atomic difference: 7C, 10H, -3O; buddy atomic difference: 7C, 10H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002F5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002F5
SCANS=1035
ADDUCT=[M+H]+
EXACTMASS=424.36938071
FORMULA=N/A
SPLASH=splash10-004i-1893700000-7a1fa11f17dccd9d9221
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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PI=Pieter Dorrestein
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002F8
PEPMASS=425.377026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0927; sirius atomic difference: 7C, 10H, -3O; buddy atomic difference: 7C, 10H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002F8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002F8
SCANS=1038
ADDUCT=[M+H]+
EXACTMASS=424.36972588
FORMULA=N/A
SPLASH=splash10-056r-1983600000-e7be9f44f9ec509d16f9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.093; sirius atomic difference: 7C, 10H, -3O; buddy atomic difference: 7C, 10H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FA
PEPMASS=425.377379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0931; buddy atomic difference: 7C, 10H, -3O); spectral match to CCMSLIB00011428100, "PROTOPANAXADIOL, (20R)" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FA
SCANS=1040
ADDUCT=[M+H]+
EXACTMASS=424.37007896
FORMULA=N/A
SPLASH=splash10-052s-0960100000-519cd6e008267f0424ca
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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425.2709	79.0
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426.34131	230.0
426.38116	847.0
427.35736	3217.0
428.36084	789.0
1038.69666	50.0
1393.83008	58.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FB
PEPMASS=425.377594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0933; sirius atomic difference: 1C, 10H, 4N, -2O; buddy atomic difference: 7C, 10H, -3O); spectral match to CCMSLIB00010124359, Dipterocarpol CollisionEnergy:205060 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FB
SCANS=1041
ADDUCT=[M+H]+
EXACTMASS=424.370293994141
FORMULA=N/A
SPLASH=splash10-05us-4940000000-2c60f5c83cc8685539f9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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162.13681	1452.3
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238.17119	2004.4
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241.15846	4694.5
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284.22217	14718.8
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285.22476	25671.8
287.2009	41291.2
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295.24191	1987.3
297.21887	2048.2
298.23123	2678.3
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299.23837	3472.2
301.18024	4976.1
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301.24976	3361.1
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307.24564	3217.9
309.22131	3961.4
313.2175	1883.1
313.2529	2085.8
315.23145	2489.2
319.20645	2113.4
323.2023	2141.4
323.23721	3553.4
323.27087	1708.0
325.25494	5360.5
327.23267	5266.9
341.24985	2395.4
355.2251	2465.4
365.28598	3529.7
379.29892	3847.8
379.34036	2742.2
381.31329	1859.4
389.28302	3957.5
389.32651	2774.0
393.2908	1948.8
397.3067	2336.7
397.34903	2681.0
407.29205	8848.9
407.33316	9665.8
407.36951	10534.6
425.30264	39676.7
425.34387	51659.5
425.38712	6883.0
425.46365	1863.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FC
PEPMASS=425.377969
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0937; sirius atomic difference: 7C, 10H, -3O; buddy atomic difference: 7C, 10H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FC
SCANS=1042
ADDUCT=[M+H]+
EXACTMASS=424.37066922
FORMULA=N/A
SPLASH=splash10-056r-0774900000-a12887fd5071b5b580f0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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137.13121	440.0
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144.09114	128.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FD
PEPMASS=425.378354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 46.0941; sirius atomic difference: 7C, 10H, -3O; buddy atomic difference: 7C, 10H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FD
SCANS=1043
ADDUCT=[M+H]+
EXACTMASS=424.37105363
FORMULA=N/A
SPLASH=splash10-004i-1984600000-02a71c7d959d5a6c7536
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1955.65466	20.0
1959.56885	20.0
1973.76306	20.0
1989.70178	20.0
END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FE
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FF
PEPMASS=427.318196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0339; sirius atomic difference: 4H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002FF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FF
SCANS=1045
ADDUCT=[M+H]+
EXACTMASS=426.31089629
FORMULA=N/A
SPLASH=splash10-004i-0878900000-d3c36ba4755079a6f014
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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2003.7616	20.0
2005.24817	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FG
PEPMASS=427.318918
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0346; sirius atomic difference: 4H, 2N, 1O; buddy atomic difference: 5C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FG
SCANS=1046
ADDUCT=[M+H]+
EXACTMASS=426.3116178
FORMULA=N/A
SPLASH=splash10-004i-0687900000-17bc9ea61927e0ac77a3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1911.46204	20.0
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1939.54407	20.0
1941.56714	20.0
1945.5376	20.0
2003.4353	20.0
END IONS

BEGIN IONS
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PEPMASS=427.318945
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0346; sirius atomic difference: 4H, 2N, 1O; buddy atomic difference: 5C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FH
SCANS=1047
ADDUCT=[M+H]+
EXACTMASS=426.31164469
FORMULA=N/A
SPLASH=splash10-004i-0667900000-500cac9b0d04b064ba5b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1990.88904	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FI
PEPMASS=427.319386
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0351; sirius atomic difference: 4H, 2N, 1O; buddy atomic difference: 5C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FI
SCANS=1048
ADDUCT=[M+H]+
EXACTMASS=426.31208618
FORMULA=N/A
SPLASH=splash10-004i-0556900000-0256041bbcb9599f215e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=427.319476
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0352; sirius atomic difference: 4H, 2N, 1O; buddy atomic difference: 5C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FJ
SCANS=1049
ADDUCT=[M+H]+
EXACTMASS=426.3121759
FORMULA=N/A
SPLASH=splash10-004i-0678900000-306fe8a118abdacc8863
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
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PEPMASS=427.319777
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0355; sirius atomic difference: 4H, 2N, 1O; buddy atomic difference: 5C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB000000002FL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FL
SCANS=1051
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1918.16809	20.0
1923.84961	20.0
1948.52893	20.0
1960.02515	20.0
1984.4032	20.0
2002.21838	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FM
PEPMASS=427.320738
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0364; sirius atomic difference: 5C, 4H, -1O; buddy atomic difference: 5C, 4H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FM
SCANS=1052
ADDUCT=[M+H]+
EXACTMASS=426.313438278716
FORMULA=N/A
SPLASH=splash10-0ac0-2941000000-70b6511fe244c440ed5b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03951	1940.2
79.05434	44275.6
81.03371	6252.5
81.07004	189314.2
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85.02857	2336.8
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85.10102	11440.6
86.03503	2584.7
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91.05421	39159.3
91.45847	2643.9
93.06992	111835.0
95.04913	44231.8
95.08552	198373.4
96.05239	3300.1
96.08899	5086.9
97.02811	3116.1
97.06485	44264.6
97.10117	50776.4
98.06805	3469.6
99.04418	17824.9
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101.05981	5894.6
103.05436	3062.9
105.06991	87680.4
107.04921	10664.6
107.08554	161337.2
108.08868	2834.9
109.06476	54212.1
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110.10465	9833.5
111.04425	7180.4
111.08031	34875.6
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113.09602	21322.1
115.07523	6951.1
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119.04912	7542.6
119.08554	105878.4
120.08841	3333.9
121.0649	27062.0
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122.10462	3463.8
123.04401	5936.9
123.08056	39153.1
123.11678	130208.4
124.12	6340.3
125.05987	12574.5
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125.13266	9066.7
127.03909	2930.6
127.07498	6730.5
127.11179	29971.1
128.06154	5636.9
129.06996	19104.3
130.50214	2534.6
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131.08548	62397.5
133.06502	12214.1
133.10117	93479.5
134.10463	4829.9
135.04413	3315.3
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145.10117	100140.6
146.07108	2205.6
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147.11685	87897.2
148.11998	2925.2
149.05992	4783.0
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150.13644	2631.8
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155.08548	24847.5
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159.08066	27467.9
159.11687	90420.1
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161.05937	5736.2
161.09613	41044.7
161.13249	68785.1
162.13586	3158.2
163.07521	11831.8
163.11186	29097.6
163.14833	50484.1
165.0916	11435.1
165.12781	23530.4
165.16408	17876.6
167.07076	5111.1
167.08566	7876.3
167.10667	9525.4
169.0872	3285.9
169.10103	37899.9
169.12289	4096.2
171.08083	14585.5
171.11679	55591.9
173.09616	93361.0
173.1326	68293.9
174.13547	4200.5
175.07562	7917.7
175.11192	49633.5
175.14815	38911.2
177.09071	13965.0
177.12761	21929.3
177.16385	26005.9
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179.08582	3936.0
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181.08681	4465.2
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183.08107	4387.5
183.11682	47007.5
184.12305	3641.4
185.09625	24104.1
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186.10324	2830.8
187.07574	7300.1
187.112	31375.7
187.14803	46127.3
188.11623	2528.2
189.09085	18384.2
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191.10683	24150.7
191.1431	16664.4
191.17969	13518.9
193.10114	10100.0
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193.15855	12513.2
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195.10112	4255.8
195.1172	34544.2
195.13551	3459.6
196.12343	4755.5
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200.15158	2711.5
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203.1066	9662.9
203.1436	19686.4
203.17938	16335.8
205.10298	4997.8
205.12259	13544.0
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205.19505	7543.8
207.1174	11479.7
207.13818	9211.9
207.17424	3656.5
208.12453	3103.6
209.09683	4404.1
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209.13271	32614.6
209.15398	5821.7
210.13782	4778.4
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213.0912	2803.9
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213.16357	31692.6
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237.12926	11253.4
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323.2052	5303.7
325.21591	14924.0
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333.22275	3615.3
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335.23752	6071.1
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341.21194	3145.1
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349.25076	7475.5
349.28885	4535.9
351.26785	7340.7
353.24829	5707.0
353.28473	3566.6
355.30002	3672.2
357.24213	7720.1
363.26913	7522.0
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365.24429	3652.4
365.28494	4717.0
367.26431	6510.8
367.30191	4674.0
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373.25134	6057.6
373.28918	12143.5
381.27835	6732.6
381.31604	9772.2
386.23492	3049.5
391.26254	20541.1
391.3038	53734.6
391.34247	5004.5
397.31125	3452.5
409.27057	28723.2
409.31042	145888.4
427.27847	71674.2
427.32272	144141.4
447.34692	7550.2
448.3511	3051.6
END IONS

BEGIN IONS
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PEPMASS=427.354259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.07; sirius atomic difference: 1C, 8H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FN
SCANS=1053
ADDUCT=[M+H]+
EXACTMASS=426.34695852
FORMULA=N/A
SPLASH=splash10-00kk-0964200000-d2e8c4f8897484eef4a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FO
PEPMASS=427.35437
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0701; sirius atomic difference: 6C, 8H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FO
SCANS=1054
ADDUCT=[M+H]+
EXACTMASS=426.34707024
FORMULA=N/A
SPLASH=splash10-004i-1895800000-9e7c8786b2fcd8b56b7f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FP
PEPMASS=427.356586
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0723; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FP
SCANS=1055
ADDUCT=[M+H]+
EXACTMASS=426.349285515294
FORMULA=N/A
SPLASH=splash10-0a4i-0974500000-22192133988d0fac5c43
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FQ
PEPMASS=427.355564
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0713; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FQ
SCANS=1056
ADDUCT=[M+H]+
EXACTMASS=426.34826388
FORMULA=N/A
SPLASH=splash10-0kw0-1952100000-1c7b06d69b207fdc50a2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FR
PEPMASS=427.35571
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0714; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FR
SCANS=1057
ADDUCT=[M+H]+
EXACTMASS=426.34841022
FORMULA=N/A
SPLASH=splash10-004i-1986800000-94711684cb6ff6d9af1c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FS
PEPMASS=427.355938
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0716; sirius atomic difference: 1C, 8H, 2N; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FS
SCANS=1058
ADDUCT=[M+H]+
EXACTMASS=426.34863831
FORMULA=N/A
SPLASH=splash10-052k-0963200000-713618d0b6cae0ca7867
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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744.37836	164.0
756.32092	136.0
1055.57654	128.0
1067.73511	132.0
1311.71167	180.0
1398.34851	208.0
1443.87646	184.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FT
PEPMASS=427.356704
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0724; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FT
SCANS=1059
ADDUCT=[M+H]+
EXACTMASS=426.34940393
FORMULA=N/A
SPLASH=splash10-0a70-0940000000-70b5ec7c966c79f8305b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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575.50598	78.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FU
PEPMASS=427.356033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0717; sirius atomic difference: 1C, 8H, 2N; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FU
SCANS=1060
ADDUCT=[M+H]+
EXACTMASS=426.34873269
FORMULA=N/A
SPLASH=splash10-004i-1896800000-0fe16ec828262251759a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1936.45618	20.0
1966.85229	20.0
1974.98083	20.0
END IONS

BEGIN IONS
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PEPMASS=427.356171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0719; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FV
SCANS=1061
ADDUCT=[M+H]+
EXACTMASS=426.34887065
FORMULA=N/A
SPLASH=splash10-0adl-2966300000-8a0c772973ba496a4d15
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FW
PEPMASS=427.35689
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0726; sirius atomic difference: 8H, 4N, -1O; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FW
SCANS=1062
ADDUCT=[M+H]+
EXACTMASS=426.349589770287
FORMULA=N/A
SPLASH=splash10-0apj-3920000000-6d472f85bee95df6940c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
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161.09592	6603.1
161.13252	26310.3
163.11215	8279.4
163.14838	14822.2
165.09088	4038.4
165.12749	2135.2
165.1637	2547.8
167.08418	1486.8
167.10672	4466.3
169.10106	4650.4
171.08028	2470.2
171.11662	12490.7
173.09621	6666.6
173.13252	20527.9
175.0985	1271.6
175.1118	7766.6
175.14806	12670.0
177.12721	5448.9
177.16417	7124.9
179.14331	2237.8
181.10106	4177.4
183.11674	5792.3
185.1322	15438.3
187.11148	4834.8
187.14807	13856.0
189.09113	2219.9
189.12682	6369.4
189.16386	10941.0
191.1062	6486.7
191.14273	7550.2
191.17938	13434.4
193.0849	1612.1
193.12167	1602.4
193.15709	1940.6
195.11693	3201.3
197.13266	5046.2
199.1114	4409.6
199.14824	14542.0
201.12732	5368.3
201.16431	11356.0
203.1427	8874.6
203.17944	14320.8
205.15875	3286.1
205.19504	9644.5
209.13223	5149.5
211.14842	7952.8
213.1272	3902.8
213.16376	7727.1
215.14348	3704.9
215.17958	6072.7
217.1591	5138.7
217.19518	13784.3
219.1377	3058.8
219.1738	1796.8
219.21082	4310.2
221.15302	2859.1
223.14816	5161.8
225.12796	2222.6
225.16353	8322.4
227.144	3283.0
227.17932	6114.4
229.15884	5452.6
229.19424	3082.8
231.13751	1936.7
231.17372	3250.2
231.21019	4695.1
237.16327	5269.2
239.17929	4959.9
241.15936	2779.6
241.1947	4893.3
243.13878	1640.8
243.17412	3094.3
243.20958	2143.4
245.15364	2994.0
245.18898	2008.5
245.22676	2887.4
251.17986	3098.3
253.19514	7188.2
255.13725	1525.9
255.17448	2531.3
255.21062	3674.0
257.18982	3348.8
259.24243	1618.6
267.1752	1505.9
269.19	5509.2
269.21912	1750.4
271.2063	3561.8
271.24261	2035.5
273.18527	2234.9
273.22012	1626.8
273.25488	1377.6
279.21017	2958.3
281.22635	3888.8
283.20453	1809.9
283.24109	2104.0
285.18628	1578.2
285.22205	2042.6
287.19894	2749.9
293.22534	2318.0
297.22147	1929.1
299.23706	2562.6
301.25388	1827.4
303.19577	1446.5
303.23148	1816.0
307.24411	1709.5
311.19748	5535.2
311.23474	2406.9
315.23282	2245.3
325.25366	1751.1
325.29031	1982.5
327.26883	2445.9
349.28986	4455.8
367.29694	2306.0
367.33774	2103.1
381.31244	2815.3
381.35446	1786.4
391.29645	4914.6
391.34109	10416.4
409.3075	6001.4
409.35077	29322.6
427.30478	13824.6
427.366	40339.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FX
PEPMASS=427.356311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.072; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FX
SCANS=1063
ADDUCT=[M+H]+
EXACTMASS=426.34901079
FORMULA=N/A
SPLASH=splash10-004i-1985700000-5af9923dd7bdeccd312b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.10229	20.0
80.47913	20.0
81.07278	268.0
83.04783	60.0
85.06362	236.0
87.04607	296.0
91.05103	80.0
91.92571	20.0
93.06906	396.0
93.17074	68.0
95.04739	396.0
97.06255	468.0
97.10095	184.0
99.16083	160.0
99.53533	20.0
103.05262	220.0
105.06634	56.0
106.06105	232.0
107.04848	200.0
107.08537	172.0
109.0692	212.0
109.10014	848.0
109.12107	220.0
109.16884	68.0
110.05132	20.0
110.07634	264.0
110.36645	20.0
111.07993	196.0
111.11539	212.0
114.0919	180.0
121.06682	232.0
121.09985	412.0
123.07875	232.0
123.12014	252.0
125.05613	172.0
125.09924	236.0
127.11874	180.0
127.15012	184.0
128.11586	208.0
130.17624	20.0
130.48943	20.0
131.08281	184.0
133.10063	188.0
134.10443	164.0
135.11888	672.0
137.09531	212.0
137.13023	188.0
137.80151	20.0
139.2123	84.0
142.98578	28.0
143.06876	200.0
144.08136	252.0
145.09882	396.0
145.44713	20.0
146.11201	148.0
146.93741	20.0
147.1162	308.0
149.09236	260.0
149.13504	240.0
150.13797	212.0
151.14812	164.0
152.44626	20.0
153.06789	228.0
153.08757	192.0
153.12692	152.0
153.16136	224.0
155.08641	128.0
155.30435	100.0
155.53979	20.0
157.06831	296.0
158.34654	20.0
158.93997	20.0
159.08035	204.0
159.11473	576.0
159.14806	40.0
160.13519	68.0
161.13348	252.0
162.13474	296.0
163.10983	268.0
163.1472	1132.0
165.45657	20.0
167.10234	156.0
169.08437	252.0
169.10246	192.0
169.15675	252.0
171.10117	184.0
171.11581	324.0
172.1015	104.0
173.09425	428.0
173.13213	176.0
174.09978	192.0
175.1067	308.0
175.14861	244.0
175.35849	40.0
176.11484	36.0
177.16408	176.0
179.13503	240.0
179.17783	180.0
181.10426	192.0
182.11963	304.0
183.12323	168.0
184.1292	244.0
185.13275	196.0
187.04866	120.0
187.09216	40.0
187.12286	264.0
187.14383	248.0
188.15688	20.0
189.12071	252.0
189.16737	208.0
191.02829	220.0
191.10629	524.0
191.13611	320.0
191.17426	244.0
192.07106	148.0
192.11313	288.0
192.19231	276.0
193.12125	196.0
193.14984	168.0
193.19681	108.0
194.10143	20.0
195.11922	224.0
196.28726	20.0
198.99541	20.0
199.08797	264.0
199.14616	668.0
200.11874	208.0
201.12961	352.0
202.16565	236.0
203.14767	296.0
203.18053	236.0
205.19003	244.0
206.15939	160.0
206.1965	48.0
207.10527	188.0
207.21687	236.0
208.11354	156.0
208.17952	268.0
209.15302	148.0
211.00575	172.0
211.14439	144.0
213.12488	124.0
213.1597	236.0
214.16223	116.0
215.14227	196.0
216.06035	164.0
217.12238	156.0
217.18568	144.0
218.15178	140.0
218.19876	160.0
219.21304	344.0
221.14224	60.0
221.18089	104.0
221.23094	228.0
223.13333	204.0
225.17072	208.0
227.14	232.0
227.17989	236.0
228.18013	192.0
229.16315	228.0
229.20296	628.0
230.12115	180.0
230.19353	204.0
231.17181	196.0
231.20506	152.0
231.39554	140.0
231.51047	20.0
232.82812	188.0
233.18924	180.0
233.22908	128.0
234.14952	152.0
234.22559	224.0
234.38991	120.0
235.12424	180.0
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236.14627	224.0
237.1593	192.0
237.27182	204.0
237.36369	20.0
238.16989	180.0
239.13423	156.0
239.18034	168.0
243.17355	312.0
243.21016	396.0
245.1945	176.0
246.23219	268.0
247.16893	272.0
247.21895	200.0
247.24631	400.0
247.28459	96.0
248.03857	68.0
250.17531	160.0
250.22562	204.0
251.13841	204.0
251.17307	200.0
252.23911	260.0
253.19159	236.0
254.19409	180.0
255.20618	208.0
256.03574	144.0
256.13437	164.0
257.14392	120.0
258.68918	44.0
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259.2074	216.0
261.47198	20.0
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266.25119	112.0
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274.21835	92.0
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275.27139	1212.0
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280.21259	164.0
281.21848	124.0
282.27628	260.0
283.24066	224.0
287.20102	404.0
287.2782	180.0
289.21555	192.0
294.44885	20.0
294.5546	112.0
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300.54532	96.0
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307.17157	228.0
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313.17191	144.0
313.2149	300.0
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315.23334	164.0
315.71707	80.0
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317.28384	212.0
318.19101	232.0
321.30856	252.0
322.26785	144.0
325.25583	244.0
325.28336	540.0
326.30109	400.0
328.28049	48.0
329.36194	32.0
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331.26965	232.0
332.25455	148.0
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340.26666	220.0
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344.26486	272.0
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411.39655	224.0
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411.61069	52.0
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424.19641	80.0
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425.38135	420.0
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427.35553	2512.0
427.66327	56.0
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428.03336	88.0
428.14029	76.0
428.35745	1792.0
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428.70401	40.0
429.18985	208.0
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429.27637	348.0
429.32712	1060.0
429.36288	760.0
429.80374	72.0
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430.29279	820.0
430.3313	332.0
430.36945	116.0
430.7728	260.0
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432.15201	72.0
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437.15454	20.0
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456.28818	20.0
460.29715	20.0
481.25696	160.0
537.72272	32.0
560.88263	20.0
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591.41925	20.0
594.14429	24.0
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620.57446	20.0
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632.65192	84.0
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641.38232	188.0
651.0498	20.0
681.30048	20.0
701.85101	20.0
705.92273	20.0
717.18073	20.0
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759.86127	92.0
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771.5177	88.0
779.45636	92.0
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797.50336	92.0
803.75842	20.0
824.1991	20.0
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838.60382	120.0
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851.8158	68.0
858.21588	20.0
889.07526	20.0
894.99493	20.0
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997.37219	60.0
1019.10541	48.0
1041.42578	20.0
1045.50354	20.0
1079.97998	20.0
1105.50366	20.0
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1111.74561	20.0
1132.23499	20.0
1147.08008	20.0
1181.6958	20.0
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1220.32385	20.0
1263.22339	20.0
1323.3877	20.0
1364.65918	20.0
1424.8302	20.0
1452.24548	20.0
1464.91711	20.0
1466.73621	20.0
1497.93323	20.0
1525.8844	20.0
1574.83667	20.0
1693.94031	20.0
1855.94519	20.0
1863.04321	20.0
1885.92065	20.0
1993.2406	80.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FY
PEPMASS=427.356768
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0725; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FY
SCANS=1064
ADDUCT=[M+H]+
EXACTMASS=426.349467865656
FORMULA=N/A
SPLASH=splash10-0a7j-0942100000-f02a9dab0785d2c100c3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.07	52934.6
107.08569	79745.1
109.06457	4961.0
109.10135	126021.5
111.08148	3585.6
111.117	57515.5
115.07585	3276.4
117.06967	5159.9
119.08548	49647.7
121.10126	79491.8
123.08028	3263.3
123.11678	100478.0
125.05968	35985.6
125.13211	13479.9
127.07543	6674.3
128.06273	3827.2
131.08549	31102.1
133.10117	61761.5
135.08031	12584.2
135.1167	68589.9
137.09717	3274.4
137.13234	46582.5
139.07507	4324.8
143.07004	11992.1
143.08533	18598.0
145.10098	150817.1
147.07993	3841.9
147.11656	156661.1
149.13217	67620.0
151.0757	3618.9
151.14803	16224.1
153.09079	6543.1
155.08514	7515.9
157.10088	19618.7
159.08014	3146.2
159.11665	166376.3
161.09578	6548.2
161.13222	102991.6
163.11176	3911.5
163.14778	64168.5
164.53775	2877.4
165.12675	17322.5
165.16292	13933.2
169.10129	5657.2
171.11638	22727.5
173.09595	20560.6
173.13217	74183.0
175.11133	21033.8
175.1478	41111.6
177.09026	7348.2
177.12685	3368.1
177.16356	25461.6
179.10596	18047.7
179.14317	5527.4
179.17923	4734.9
185.13197	36899.8
187.14778	58127.5
189.09035	7916.2
189.12703	5525.5
189.16347	24742.7
191.10611	45908.8
191.14301	5310.1
191.17906	6902.2
193.12202	71093.0
195.11597	4016.6
197.13162	7593.8
199.14793	68641.5
201.12653	5732.3
201.16324	54775.2
203.10458	3874.9
203.14301	12497.7
203.17931	12739.7
205.1216	45974.6
205.19427	8019.9
207.13777	18545.5
207.21118	5861.4
209.13335	3547.2
211.1481	5802.1
213.16353	50578.5
215.14171	5758.1
215.17841	23530.1
217.15849	6801.4
217.19516	6126.1
219.13719	39332.7
219.17429	3814.1
219.21046	15326.9
221.22603	15476.2
225.1649	4323.8
227.14368	3456.5
227.17896	49452.4
229.15878	5088.6
229.19469	7461.1
231.13739	20832.9
231.21049	5984.4
233.15359	29970.4
233.2261	34094.5
235.24162	6722.6
237.16177	3864.7
239.17836	4712.5
241.15814	5725.6
241.16861	5178.0
241.19429	111196.3
243.21092	6817.2
245.15311	86075.6
245.22656	3596.2
247.16832	13556.3
247.24242	23828.9
251.17989	22697.9
255.17416	7298.0
255.20984	42685.9
259.16815	28216.5
259.242	4523.4
265.194	5303.3
269.19165	34289.0
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271.20496	4975.8
271.24191	5387.4
273.18423	26068.9
273.25665	20268.9
275.27191	7961.5
279.20911	3810.1
281.22522	5215.2
283.20575	7041.5
283.24115	22966.5
285.25595	6433.2
287.20056	35062.7
287.27374	5488.7
293.2265	6177.2
297.22067	12356.6
297.25708	19232.0
299.27216	5812.1
301.21518	13876.9
301.28833	25389.6
305.24661	4502.7
307.24124	12700.1
311.23779	5887.6
311.27188	4932.8
312.37384	3631.1
315.23111	12978.8
325.25269	8598.6
325.28888	19874.9
327.26608	4429.7
329.24847	6970.4
339.30316	4363.4
367.33865	4649.3
381.35074	424512.4
391.33566	47997.6
409.34515	135288.5
427.30991	12481.8
427.35629	247408.6
447.3468	22031.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002FZ
PEPMASS=427.357835
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0735; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002FZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002FZ
SCANS=1065
ADDUCT=[M+H]+
EXACTMASS=426.35053479608
FORMULA=N/A
SPLASH=splash10-0a4i-0793400000-e20a2f74fa86b2e4e37e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.08419	71.0
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295.24121	51.0
297.22049	20.0
297.25461	20.0
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327.26599	10.0
335.27298	51.0
339.26074	10.0
345.15924	10.0
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353.28265	31.0
363.29977	31.0
367.29602	10.0
376.30719	10.0
379.33887	31.0
381.3143	10.0
381.35019	20.0
391.32999	163.0
409.34344	478.0
419.24384	11.0
419.27563	51.0
427.20142	10.0
427.29486	31.0
427.32114	20.0
427.35617	133.0
END IONS

BEGIN IONS
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PEPMASS=427.356598
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0723; sirius atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002G0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002G0
SCANS=1066
ADDUCT=[M+H]+
EXACTMASS=426.3492979
FORMULA=N/A
SPLASH=splash10-004i-1953300000-caa9aadeb0dbd89ff77d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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861.41547	80.0
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END IONS

BEGIN IONS
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PEPMASS=427.357194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0729; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002G1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002G1
SCANS=1067
ADDUCT=[M+H]+
EXACTMASS=426.349893594394
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SPLASH=splash10-0a4j-3930000000-4cb5d630ea6043a47a0c
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
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357.28003	20060.7
367.22543	5895.2
381.35376	5264.1
391.33569	16566.7
409.34833	62646.3
427.36066	69548.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002G2
PEPMASS=427.357515
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0732; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002G2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002G2
SCANS=1068
ADDUCT=[M+H]+
EXACTMASS=426.35021474763903
FORMULA=N/A
SPLASH=splash10-057i-3964500000-a1ca2e8e1c57e6445751
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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231.21216	8632.1
233.1537	36157.7
233.22615	40230.1
235.24242	20689.8
237.1635	6855.1
241.15862	11753.1
241.19502	88521.3
243.21095	12203.3
245.1537	72877.2
247.17009	18398.4
247.24197	20141.6
251.17926	9375.3
253.19588	6659.9
255.17451	8941.6
255.21053	22856.7
259.16989	37034.5
261.18539	8379.0
269.19162	28091.8
269.22614	24605.7
271.24139	8248.9
273.1846	33754.7
273.25861	14996.0
275.27286	19522.5
279.21198	8002.4
283.20825	9944.1
283.24207	26801.7
285.25897	9186.1
287.20117	67084.5
287.27353	11488.7
293.22577	16613.3
297.22281	13797.1
297.25665	12632.2
299.23718	6470.5
299.27405	9049.6
301.21759	31709.9
301.28928	22957.8
307.24194	13348.0
311.23697	25489.8
311.27106	10450.5
315.2305	40478.2
325.25201	17261.1
325.28848	12519.1
329.24707	25749.0
335.16583	12773.9
339.26767	8485.0
339.30609	10961.7
341.32089	24481.7
343.26346	25835.5
351.30469	7787.4
357.27808	20137.7
371.29361	7626.1
381.3017	12226.5
381.35178	360956.6
381.40253	7676.6
383.36679	12884.1
391.3353	71354.1
399.36261	33598.6
409.3038	4985.0
409.34659	246310.2
427.35748	625085.1
427.41782	12545.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002G3
PEPMASS=427.357299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.073; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002G3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002G3
SCANS=1069
ADDUCT=[M+H]+
EXACTMASS=426.349998995529
FORMULA=N/A
SPLASH=splash10-0ab9-0930100000-da1bfd84f80d981818b0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.03411	3921.2
105.07018	67986.2
107.07849	5838.8
107.08577	172491.6
109.06512	24122.1
109.10141	262679.0
111.08058	78687.9
111.11713	41142.6
113.06011	18985.4
113.09672	3749.8
116.25307	4070.9
117.07005	30667.8
119.08559	76574.6
121.06493	14818.8
121.10125	227721.2
123.08064	21406.2
123.11693	175946.2
125.05952	14056.6
125.0959	8165.9
125.13251	7118.2
129.06946	27704.6
129.09096	5395.0
131.0856	43377.6
133.06508	14281.0
133.10124	101948.7
135.08043	44442.3
135.1167	173258.2
137.05969	4404.9
137.09615	37372.2
137.13243	97339.1
139.07515	42436.8
141.09091	5155.7
143.08578	30783.4
145.10091	67924.6
147.08022	14545.3
147.11662	188063.9
149.05954	25456.2
149.097	28165.6
149.13239	165001.3
151.07483	3730.9
151.14767	32831.3
153.09081	120105.3
153.12679	3949.3
155.08487	16270.4
155.10632	15653.7
155.14325	3993.5
157.10069	44993.6
159.08057	7913.9
159.11658	62216.1
161.09586	29293.4
161.13223	119247.2
163.07451	7989.4
163.11163	23583.4
163.14795	106120.3
165.09071	17859.7
165.12813	3996.7
165.16438	7947.2
167.10658	71113.3
169.1008	7030.5
171.11617	30419.4
173.09598	69688.2
173.13222	49515.2
175.11183	40301.5
175.14795	85775.5
177.09117	4920.6
177.12688	6514.3
177.16364	64954.9
179.10605	20132.4
179.14346	7235.0
179.17856	6178.4
181.10165	4522.2
181.12195	44104.5
183.11667	14583.9
185.13226	25111.0
187.11162	19303.5
187.14789	34312.1
189.09079	4268.5
189.12723	33179.7
189.16353	62828.1
191.10648	53049.8
191.17918	284929.1
193.12277	16916.2
193.15916	3241.2
195.117	6776.8
195.13785	25106.2
197.13246	22247.0
199.11018	5280.5
199.14838	26825.3
201.12711	19346.4
201.16359	33059.6
203.14243	8352.9
203.17926	161145.1
205.12204	8334.1
205.15833	5700.8
205.19514	68632.8
207.13786	20739.1
209.13229	23141.7
209.15352	28892.8
211.14751	21615.2
213.12695	17474.6
213.16365	19860.5
215.14209	14972.0
215.17926	23567.9
217.16	53210.8
217.19469	185881.8
219.13828	12896.9
219.17435	3514.4
219.21056	7999.6
221.15311	19301.1
221.22757	5507.9
223.14729	21582.8
223.16873	27630.0
225.16388	17913.8
227.14227	13784.8
227.17926	20570.1
229.15738	17251.1
229.1945	13711.1
231.13702	5582.6
231.2099	40335.8
233.15381	15564.5
233.22531	4612.8
235.16864	23198.6
237.16347	19450.3
237.18459	4359.0
239.17996	6835.0
241.15874	20788.8
241.19478	21154.2
243.17406	13697.4
243.21097	14035.2
245.15385	17951.8
245.22696	31769.3
247.1685	12966.4
247.2411	15573.8
249.18486	6186.5
251.17937	27687.6
253.19479	20886.3
255.17403	14644.9
257.1908	3513.3
257.22513	17597.8
259.16971	7724.3
259.20432	4594.4
259.24188	4864.5
261.18417	34819.0
269.18936	68077.5
271.20566	5280.3
271.2413	17353.1
273.18439	7817.2
273.25684	14078.5
275.27179	3576.9
279.21005	6423.9
283.20593	7915.9
283.2399	12863.9
285.22128	4938.0
285.25623	15451.3
287.20023	37129.1
293.22476	8092.4
295.23987	3663.4
297.22137	16530.7
297.25467	4042.0
299.23694	14785.5
299.27164	5982.3
301.21487	6082.6
301.24884	3772.4
303.23203	6424.2
307.24097	7286.8
309.25787	4336.8
311.237	16035.0
313.25345	8414.9
313.28763	12664.1
325.25275	8451.7
329.24716	5030.7
339.26773	6197.4
343.26178	7122.3
351.30426	7533.9
357.2778	7688.4
363.20206	6468.2
365.32071	5105.1
367.33694	37825.0
381.31326	14330.2
381.35596	26385.1
383.33011	19101.9
391.33591	71606.1
409.3475	222587.2
427.22287	11264.9
427.36176	325691.9
447.34644	20922.3
448.34879	5149.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002G4
PEPMASS=427.357303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.073; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002G4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002G4
SCANS=1070
ADDUCT=[M+H]+
EXACTMASS=426.350002804021
FORMULA=N/A
SPLASH=splash10-056r-4921300000-b8ea2f7abe779a3af839
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.34211	2292.0
55.05476	7796.0
57.07044	33673.0
67.05468	8239.7
69.07026	34774.1
71.08598	28818.5
79.05449	6406.1
81.07011	37800.9
83.08573	22070.1
85.10138	22503.7
89.0598	4157.0
89.43638	2141.1
91.05436	2021.6
93.07009	14439.8
93.27919	2237.7
94.18884	2301.7
95.04928	6987.9
95.08562	55874.4
97.06525	3245.5
97.10132	22204.4
105.0337	11628.4
105.06998	17173.5
105.28864	2006.1
107.0495	2220.4
107.08556	23447.4
109.10139	35366.5
111.08024	2482.4
111.11684	14304.0
117.07001	2520.0
119.08564	17765.0
120.08134	2484.5
121.06473	13781.0
121.08416	2527.1
121.10129	16488.9
123.08051	11697.7
123.1169	20857.1
125.13281	2546.0
131.08568	10425.1
133.08568	3734.9
133.10121	22292.9
135.08075	4125.2
135.11697	18159.0
137.13251	11830.1
143.07063	2619.7
143.0856	5025.3
145.10114	31952.8
147.11676	33419.7
149.09608	3571.9
149.13274	15547.0
151.07565	3456.8
151.14816	4359.4
155.0851	2555.6
157.10147	6495.8
159.11703	29662.8
161.09619	2820.6
161.13235	15654.5
163.07568	11588.8
163.11179	4756.2
163.14847	7975.3
165.09087	7822.8
165.12781	3383.3
165.16356	2475.0
166.0872	3589.3
167.07048	33797.1
169.08566	2112.4
171.11688	5821.7
173.09642	6185.6
173.13239	13128.7
175.1122	4321.6
175.14803	8515.1
177.12796	3106.4
177.16417	5977.9
179.10674	5499.8
181.10016	2714.7
185.13231	7804.0
187.14777	12983.6
189.0909	2957.7
189.16377	5294.3
191.10686	7054.6
193.12253	7082.2
195.06523	28061.7
197.13297	2657.3
199.14781	16999.4
201.16353	12174.4
203.17909	3515.5
205.12268	7975.9
211.14874	3059.4
213.07576	13308.5
213.16426	7551.5
215.14307	3607.0
215.17938	2773.9
217.15826	4041.3
219.13823	4610.7
219.21198	3025.8
227.14433	3350.2
227.18016	12322.2
233.15404	4823.2
233.22798	3643.5
235.241	3758.7
237.16441	3286.4
241.07089	4001.4
241.15892	2962.1
241.19478	15002.0
243.21259	3555.2
245.15411	10859.6
247.24117	3585.3
251.1283	3714.1
251.18024	7829.1
255.21034	5030.1
259.16971	5394.6
265.19666	2935.4
269.13864	4145.5
269.19058	7785.5
269.22647	4898.3
271.89954	2335.6
273.18494	4457.7
275.27347	2833.9
283.24158	4686.0
287.20032	8681.3
293.22577	4598.1
297.22186	3023.4
307.24356	2691.2
324.32892	2597.0
325.2504	3157.3
329.24734	2774.4
343.2627	2818.4
381.3519	49008.7
391.33765	10830.3
399.36575	4401.0
409.34857	35715.3
427.30325	79180.8
427.3573	104169.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002G5
PEPMASS=427.35748
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0732; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002G5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002G5
SCANS=1071
ADDUCT=[M+H]+
EXACTMASS=426.350179702829
FORMULA=N/A
SPLASH=splash10-057j-3930100000-05d73d7755e97b59f28c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.08591	8509.7
78.92268	1324.4
79.05452	16871.5
81.07014	57090.5
83.04951	9499.8
83.08576	58034.9
85.06528	1638.0
85.1013	6041.8
86.71311	1094.9
91.05438	12000.0
93.07	34830.6
95.04888	2763.2
95.08568	80901.8
97.06493	15281.4
97.09504	1419.2
97.10131	42541.4
105.07011	28376.4
107.04888	1464.7
107.08561	43504.3
109.06499	4356.4
109.10132	57605.6
111.08006	2800.6
111.11679	14787.3
117.06996	7716.7
119.08577	29142.0
121.06525	13076.1
121.10141	31722.6
123.04195	4560.6
123.08092	9763.9
123.11682	23959.2
125.05948	2807.5
125.13226	2941.1
125.49146	1134.8
128.062	1169.9
129.06981	6937.9
131.08582	20815.8
133.06503	2464.6
133.10133	32326.6
133.23853	1094.5
135.08078	8818.9
135.11702	26578.6
137.09601	2354.6
137.13271	13447.0
138.49998	1327.6
139.14787	2096.6
142.07806	1104.9
143.08545	10208.7
145.10143	31400.3
147.08029	6050.0
147.11685	30905.8
149.0965	25772.1
149.13261	23479.2
151.1124	1422.1
151.14761	2458.9
155.08559	8045.1
156.09343	2264.7
157.10136	20322.3
159.1171	29302.4
161.09659	14967.9
161.13269	21909.5
163.11234	10629.9
163.14815	13277.0
165.09088	1836.3
165.16399	1509.8
168.09477	1377.6
169.10106	6877.8
171.082	1515.8
171.11678	14926.3
173.09647	18399.3
173.13289	15205.3
175.11203	39742.3
175.14812	11499.7
177.09038	1715.7
177.12775	8828.3
177.16348	1810.9
183.11681	10909.8
185.13309	11724.9
187.11185	6977.0
187.14862	8720.9
189.12785	11716.4
189.16362	6993.1
191.10623	1625.6
191.18004	1562.0
193.12201	4392.7
195.11691	6299.8
197.1331	9457.3
199.14789	13781.7
201.12698	6332.2
201.16376	8064.1
203.14313	6803.6
203.17938	3016.5
209.13272	6325.7
211.1476	9782.7
213.1275	4742.5
213.1636	9745.0
215.14235	9842.6
215.1795	2119.6
217.15863	6794.2
217.19495	1422.8
220.01285	1151.1
223.14861	2497.5
225.16379	6184.7
227.14369	6282.9
227.17911	4783.2
229.15927	13180.1
237.10945	1368.8
237.16383	2864.0
239.17966	6584.2
241.15852	5782.1
241.1947	2534.9
243.1739	5450.2
243.21111	1612.2
245.15323	2157.3
251.17952	10554.9
253.19473	16560.5
255.1745	5640.9
257.19162	3248.8
259.06262	1655.7
267.21072	4297.7
269.19043	25049.4
269.21988	2286.1
271.20572	18866.2
271.23477	1762.8
273.18433	7269.9
273.25854	1792.8
279.21036	5398.4
281.22589	4637.8
283.20529	5424.7
283.23853	2886.7
285.22089	4576.6
287.19986	15494.8
293.22565	8949.2
295.1506	1262.7
295.24417	1790.9
297.22116	20221.8
299.23715	8296.5
307.24069	2489.6
311.23743	19525.8
313.25177	1346.3
315.23141	6940.2
319.75336	1366.7
325.25143	2823.5
329.24728	2253.8
351.30841	1728.4
369.31195	1487.9
381.35263	5760.3
391.33643	4381.3
409.3472	47143.4
427.23196	7510.5
427.35693	112009.1
447.34702	17508.9
448.34818	4418.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002G6
PEPMASS=427.360382
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0761; sirius atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002G6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002G6
SCANS=1072
ADDUCT=[M+H]+
EXACTMASS=426.35308208
FORMULA=N/A
SPLASH=splash10-004i-1872900000-dab0400e40c2604a4e47
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.08546	92.0
70.14705	84.0
70.18201	296.0
70.63906	216.0
71.08496	492.0
71.59795	240.0
71.63832	152.0
73.09428	208.0
73.12828	212.0
76.04322	164.0
76.741	388.0
76.92463	208.0
77.68666	176.0
77.84443	152.0
77.98656	96.0
78.17802	256.0
78.61981	220.0
78.68681	148.0
78.8297	296.0
78.99216	272.0
79.37955	116.0
79.91532	176.0
80.15184	172.0
80.62772	168.0
80.89211	332.0
80.95113	272.0
81.03342	144.0
81.07156	2888.0
81.68967	224.0
81.75976	192.0
82.07462	76.0
82.49296	224.0
82.57603	188.0
82.8991	556.0
83.04817	240.0
83.08629	5784.0
83.19135	100.0
83.29835	244.0
83.38546	168.0
84.09308	264.0
84.47815	252.0
84.54149	236.0
84.69937	144.0
84.714	216.0
85.10178	672.0
85.12235	544.0
86.1047	168.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002G7
PEPMASS=427.362244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 48.0779; sirius atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002G7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002G7
SCANS=1073
ADDUCT=[M+H]+
EXACTMASS=426.35494365
FORMULA=N/A
SPLASH=splash10-004i-1961500000-808b796be158304d675d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002G8
PEPMASS=429.185525
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 49.9012) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002G8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002G8
SCANS=1074
ADDUCT=[M+H]+
EXACTMASS=428.17822547825904
FORMULA=N/A
SPLASH=splash10-0a7j-2931100000-24995010b10c99943d3c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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303.08218	61400.7
303.19366	3581.0
303.23138	3875.8
305.18777	3247.2
305.22217	5124.6
307.24036	3051.3
309.18362	4565.9
309.21909	6132.3
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313.17627	14759.0
313.21298	9417.3
313.24847	4673.9
315.11716	3346.1
315.19324	3675.1
315.22922	6261.1
317.17471	2535.3
323.19885	7109.0
323.23477	7748.0
325.21329	8102.2
325.25082	5101.8
327.19186	5815.6
327.22919	4592.0
333.21671	3471.0
337.2139	4220.1
337.25104	2903.3
339.22888	3393.2
341.2095	3697.2
341.24518	4523.7
343.22525	2810.5
347.27197	3405.6
351.22867	5394.7
351.26498	5402.8
353.24512	3867.7
355.2605	3193.5
365.24304	5015.7
365.2818	9530.3
369.23688	2880.3
369.27689	8239.1
371.21729	2687.7
375.26166	11623.5
375.30612	4043.5
383.29373	12207.0
393.23721	2581.6
393.27359	40455.5
393.31476	13094.2
411.24707	4299.3
411.28622	69117.0
411.32629	29552.8
417.71326	2650.4
429.18481	55611.6
429.24991	18665.1
429.30142	87689.7
447.3414	5245.6
448.34302	3516.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002G9
PEPMASS=429.299012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 50.0147; buddy atomic difference: 4C, 2H); spectral match to CCMSLIB00010125491, "9-acetyl-10,14-dimethyl-20-oxahexacyclo[11.9.0.0<2,10>.0<4,9>.0<14,19>.0<19,21 >]docos-17-yl acetate CollisionEnergy:205060" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002G9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002G9
SCANS=1075
ADDUCT=[M+H]+
EXACTMASS=428.291711773035
FORMULA=N/A
SPLASH=splash10-0a4j-3920100000-a03fbe564956cf53cae8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.0187	13948.8
55.05503	122695.6
57.03426	13798.1
57.07063	17465.1
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60.08155	13449.3
60.29272	8541.7
67.05497	186051.5
69.03413	21646.9
69.07065	101795.0
69.64443	66348.5
69.67801	7963.8
70.06579	16642.2
71.04982	24872.4
71.08618	11552.6
72.0814	10176.1
73.06521	8226.0
75.5431	8156.4
77.0389	13344.0
79.0549	162483.5
81.07052	309355.3
83.04978	70109.6
83.08622	60414.9
84.08111	28240.6
85.02899	58724.5
85.06522	33658.0
86.03217	7410.0
86.09704	18908.5
91.0548	191703.7
93.07042	315858.0
95.04945	34216.1
95.08604	352675.2
95.09216	18946.2
97.06506	35945.3
97.10175	22519.8
99.04428	10707.2
99.08082	22734.9
101.06024	102962.3
105.04527	10080.9
105.07034	317318.3
107.04967	17852.0
107.08598	272889.1
109.06518	42604.4
109.1016	174682.6
111.04446	14372.8
111.08073	72756.1
112.31171	8172.8
113.06024	14437.1
113.09647	76677.7
115.05408	15032.1
115.07563	14425.1
116.07105	10209.1
117.06999	89582.5
119.08587	276511.6
121.06509	19579.5
121.10155	189014.2
123.08057	39241.1
123.11727	55693.1
125.05965	13187.5
125.09613	12391.0
127.07502	15660.4
127.11197	16366.1
128.06224	19836.3
129.05475	27957.2
129.07031	76459.6
129.09138	22059.3
130.07777	20676.2
131.08571	186188.0
133.06488	11281.7
133.10146	221088.9
135.08057	34271.8
135.11697	122885.5
136.11263	10364.3
137.05952	18633.5
137.09613	28073.8
137.13266	10883.6
139.07523	26390.4
139.11165	20131.5
141.06989	27226.1
141.09131	12018.6
142.07785	24396.7
143.08578	134476.9
144.09343	24256.7
145.09018	18742.1
145.10133	291680.6
147.08041	20865.7
147.11697	210083.9
149.09599	24802.2
149.1328	68960.1
151.07594	12218.6
151.11159	14983.8
153.09035	12234.7
155.08537	56461.7
156.09297	21052.9
157.08711	23383.2
157.10118	181179.8
158.10912	12029.1
159.0802	11608.6
159.11699	327890.8
160.04506	8998.8
161.09639	22315.0
161.13261	185903.0
163.07512	8609.0
163.11197	15251.9
163.14819	27623.3
165.09137	13416.8
165.12733	22757.3
167.08496	14630.5
169.10088	68716.8
170.10814	13544.8
171.11713	146763.9
173.09595	17884.1
173.13272	144018.3
175.11238	31684.0
175.14861	62258.9
177.1281	17903.1
177.16365	9519.4
179.14299	20225.2
181.10097	24300.8
182.10876	17924.4
183.11684	88138.1
184.12399	11035.8
185.09685	10532.9
185.13284	129700.5
187.11079	9638.1
187.14832	102397.1
189.09093	9060.3
189.12701	12639.4
189.16385	24493.5
191.14272	22656.4
193.12117	10499.5
195.11726	39531.7
196.12497	21841.9
197.1329	90010.9
199.14838	113480.2
201.12714	27403.3
201.16396	61263.9
209.13301	30722.9
211.1483	106628.8
212.15414	11745.7
213.1642	86670.0
215.14311	13082.3
215.17931	43946.1
217.15973	17455.1
219.13844	9031.5
219.1734	14103.1
223.14771	37233.2
223.5714	10208.7
225.16434	62655.3
227.17947	42010.7
229.15988	21221.0
229.19563	10997.5
231.13771	17170.5
231.17445	16926.9
233.15289	9057.0
235.16978	11922.3
237.164	26950.7
239.18008	58351.1
241.1958	42572.2
245.15459	14011.1
251.18106	79237.2
252.1873	25007.3
253.1954	149145.5
254.20001	10190.5
255.17441	14419.5
255.21066	49672.2
257.18988	16591.3
265.19742	17646.0
267.17484	12746.7
267.21045	18140.9
269.18951	36838.0
270.1998	10546.7
271.20532	73457.2
271.23871	12055.7
279.21045	26762.2
281.22626	115223.7
283.16602	10140.6
283.20389	14174.8
283.24158	23849.5
287.20007	19084.4
293.22427	12841.2
295.2413	32446.3
299.23737	58208.1
303.19586	14944.7
304.11807	11358.8
307.24118	18059.6
317.21335	15337.6
319.24249	16921.0
325.25165	11855.1
347.27481	25798.6
349.28799	19237.8
357.25037	12914.0
365.28448	73824.0
367.30099	46261.2
369.24112	18525.4
375.26706	30843.2
383.29468	68622.9
385.31198	10757.3
393.27911	138754.7
399.28778	27181.9
411.23782	21649.9
411.28967	437107.8
429.25662	115233.8
429.30093	389048.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GA
PEPMASS=429.333552
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 50.0493; sirius atomic difference: 6H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GA
SCANS=1076
ADDUCT=[M+H]+
EXACTMASS=428.32625158
FORMULA=N/A
SPLASH=splash10-0059-0985800000-c6c8bd2e130b1aeefc4e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.11678	20.0
79.21761	20.0
81.07031	196.0
95.04547	188.0
96.09107	308.0
96.1347	72.0
97.02682	268.0
97.06794	140.0
97.09733	196.0
99.11765	80.0
101.47093	20.0
104.91005	20.0
105.07301	324.0
107.08782	156.0
108.04247	124.0
109.06155	212.0
109.09911	324.0
109.36281	20.0
111.04283	244.0
111.07785	280.0
111.11497	356.0
113.90811	20.0
119.85477	20.0
121.09988	236.0
123.11525	412.0
124.11876	228.0
125.12908	240.0
127.147	260.0
128.07225	248.0
131.00694	260.0
131.08203	452.0
133.09727	156.0
133.12021	224.0
135.04008	180.0
135.11366	184.0
137.1008	352.0
139.07268	180.0
139.15155	244.0
140.15396	308.0
141.17491	128.0
142.33473	20.0
143.07808	204.0
145.08018	84.0
145.09967	260.0
147.08173	160.0
147.11302	172.0
147.41464	40.0
149.09698	204.0
149.13583	260.0
151.1064	160.0
151.15529	292.0
153.12682	172.0
154.13217	292.0
155.0657	188.0
155.10617	240.0
157.05089	20.0
157.10185	428.0
159.03529	196.0
159.11372	144.0
159.91148	120.0
160.12021	192.0
163.11369	220.0
165.0965	432.0
165.12204	196.0
168.38235	192.0
169.08478	244.0
169.11839	268.0
169.23991	228.0
170.09706	100.0
171.09937	304.0
173.0921	380.0
173.13171	160.0
174.10297	264.0
174.13445	288.0
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183.10373	252.0
183.1414	356.0
184.07346	200.0
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185.37042	56.0
187.10678	156.0
187.14455	212.0
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191.10089	188.0
191.13936	224.0
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194.11377	204.0
196.09924	56.0
197.11819	316.0
199.14832	164.0
201.04373	288.0
201.08319	156.0
201.16267	268.0
204.11948	124.0
204.14221	272.0
204.20753	20.0
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205.15752	156.0
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210.1335	104.0
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213.16745	208.0
214.1642	208.0
215.04082	128.0
215.16327	160.0
217.1391	188.0
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219.12691	292.0
219.16518	168.0
219.20343	68.0
221.18585	68.0
223.14455	156.0
223.54564	20.0
225.15958	288.0
227.14174	120.0
227.18069	276.0
228.79265	212.0
229.12355	384.0
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231.1442	212.0
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235.10843	240.0
235.13586	188.0
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241.19518	268.0
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254.1944	236.0
255.17793	216.0
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259.21109	224.0
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883.97003	20.0
886.11694	20.0
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1759.03174	20.0
1820.80762	20.0
1829.03711	20.0
1855.78052	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GB
PEPMASS=429.335725
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 50.0514; sirius atomic difference: 5C, 6H, -1O; buddy atomic difference: 5C, 6H, -1O); spectral match to CCMSLIB00004713705, (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GB
SCANS=1077
ADDUCT=[M+H]+
EXACTMASS=428.32842524
FORMULA=N/A
SPLASH=splash10-05bf-0931000000-d901427336028d0b24b0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.05191	82.0
95.08638	783.0
96.08897	71.0
97.03091	88.0
97.06377	171.0
97.10258	200.0
105.07001	1380.0
106.07274	92.0
107.08554	2600.0
108.09174	174.0
109.06619	220.0
109.10017	1075.0
110.0704	124.0
111.08118	83.0
115.05065	108.0
117.07038	154.0
119.04427	135.0
119.08692	941.0
121.06508	762.0
121.10035	1438.0
122.06807	103.0
122.10572	109.0
123.08025	261.0
123.11728	335.0
124.07813	120.0
124.11849	68.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GC
PEPMASS=429.335846
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 50.0515; buddy atomic difference: 5C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GC
SCANS=1078
ADDUCT=[M+H]+
EXACTMASS=428.32854599
FORMULA=N/A
SPLASH=splash10-01u0-0888900000-b5e80f7066204ee46529
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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809.22131	20.0
809.53802	20.0
810.61877	20.0
825.1853	20.0
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842.57434	84.0
846.58405	20.0
866.5177	20.0
890.50574	20.0
891.5799	20.0
896.00189	20.0
905.43506	20.0
911.81128	48.0
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924.80011	20.0
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965.16376	20.0
990.03973	20.0
995.63367	20.0
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1038.22217	20.0
1045.2677	20.0
1045.94263	20.0
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1070.25122	20.0
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1080.17957	140.0
1091.82825	20.0
1128.90527	20.0
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1144.79175	44.0
1164.82971	20.0
1182.32605	20.0
1193.9895	80.0
1200.22839	20.0
1200.66223	76.0
1209.26099	20.0
1241.20874	20.0
1267.62012	20.0
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1303.70349	20.0
1314.71655	20.0
1322.12292	20.0
1353.88696	20.0
1390.02771	20.0
1390.50952	20.0
1400.1488	20.0
1420.46362	20.0
1452.02454	20.0
1454.17676	20.0
1493.22876	20.0
1514.82458	20.0
1538.99219	20.0
1572.09656	20.0
1592.03943	20.0
1632.47083	20.0
1668.53333	20.0
1697.90442	20.0
1747.76111	20.0
1768.48425	20.0
1768.93579	20.0
1798.06091	20.0
1810.77917	20.0
1831.70984	20.0
1844.87073	20.0
1867.07068	20.0
1872.62415	20.0
1881.03882	20.0
1952.3811	20.0
1985.52368	20.0
1992.97205	20.0
2000.65649	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GD
PEPMASS=429.335976
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 50.0517; sirius atomic difference: 5C, 6H, -1O; buddy atomic difference: 5C, 6H, -1O); spectral match to CCMSLIB00004713705, (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GD
SCANS=1079
ADDUCT=[M+H]+
EXACTMASS=428.32867584
FORMULA=N/A
SPLASH=splash10-076v-0921000000-9ee814220f413f4b4653
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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97.06042	71.0
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100.85686	31.0
102.06403	63.0
103.05272	57.0
105.06973	517.0
106.07204	104.0
107.08523	2318.0
108.04111	50.0
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109.06062	198.0
109.09932	712.0
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110.10012	65.0
111.08061	187.0
113.05679	114.0
113.09227	28.0
115.07828	74.0
117.05899	59.0
117.53107	112.0
119.03708	74.0
119.08673	237.0
120.71792	94.0
121.06472	705.0
121.10097	999.0
122.10293	282.0
123.07668	80.0
123.1185	576.0
124.12647	54.0
125.06152	55.0
125.0963	92.0
125.13232	215.0
127.07706	87.0
129.05829	76.0
129.07535	74.0
130.07591	182.0
131.08676	530.0
132.08914	186.0
132.9937	32.0
133.10037	823.0
133.22519	29.0
134.10678	71.0
135.0815	225.0
135.11728	765.0
135.15195	68.0
136.10501	42.0
136.12032	118.0
137.09694	221.0
139.11485	38.0
141.04878	86.0
141.09128	88.0
142.0752	63.0
143.08556	200.0
143.90364	26.0
144.09346	73.0
145.06598	144.0
145.10007	1176.0
146.1048	397.0
147.07893	105.0
147.11589	1017.0
147.36574	28.0
148.11871	127.0
149.09584	420.0
149.13304	659.0
149.17035	111.0
149.73447	36.0
150.10228	77.0
150.13643	92.0
151.10852	108.0
151.14346	176.0
151.82074	53.0
152.11658	46.0
155.08415	207.0
155.51462	38.0
157.06944	55.0
157.10318	425.0
157.23941	36.0
158.10405	96.0
159.08	50.0
159.11592	958.0
159.15303	57.0
160.09349	100.0
161.09647	863.0
161.13228	929.0
162.1393	193.0
163.07281	144.0
163.11203	172.0
163.14919	1729.0
164.11655	114.0
164.15103	157.0
164.68221	29.0
165.09486	124.0
165.11949	198.0
165.14268	85.0
165.87386	68.0
166.07597	40.0
167.10826	81.0
167.99265	97.0
169.10498	44.0
170.1076	137.0
171.08011	167.0
171.11459	312.0
172.08597	136.0
172.92041	40.0
173.09558	1461.0
173.13249	232.0
173.30226	72.0
173.7345	30.0
174.09937	408.0
174.13269	85.0
174.32521	28.0
174.35182	31.0
174.93062	76.0
175.11218	1277.0
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175.20084	33.0
175.26929	67.0
175.29982	32.0
176.11516	269.0
176.1593	140.0
176.7287	37.0
177.09001	59.0
177.12814	519.0
177.16594	315.0
177.5731	28.0
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178.16553	128.0
179.11021	81.0
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179.44812	26.0
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182.14589	34.0
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183.07898	65.0
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184.0856	38.0
184.12067	135.0
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186.84503	86.0
187.11255	1064.0
187.14438	340.0
187.18927	71.0
188.1156	247.0
188.14984	178.0
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190.10652	89.0
191.07494	70.0
191.10789	1666.0
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192.58698	66.0
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194.11157	60.0
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196.08315	77.0
196.1338	73.0
196.1812	94.0
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198.10385	74.0
198.14189	107.0
199.07695	69.0
199.11261	175.0
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206.12865	81.0
207.19882	70.0
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210.13585	115.0
210.30107	35.0
211.11491	131.0
211.146	361.0
212.12636	107.0
213.12628	52.0
213.16367	168.0
215.14368	431.0
215.17732	53.0
215.40636	33.0
216.14764	169.0
216.18259	148.0
217.19144	79.0
218.16953	58.0
219.13412	67.0
219.2043	69.0
220.22145	80.0
221.12936	60.0
222.14455	93.0
223.14449	91.0
224.15825	61.0
225.16565	196.0
226.07986	83.0
227.14238	215.0
227.17899	102.0
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229.18428	64.0
230.16682	85.0
231.16917	50.0
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232.14107	51.0
233.11124	56.0
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347.29929	62.0
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369.26605	86.0
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381.35049	69.0
385.3027	51.0
393.26477	57.0
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411.3252	708.0
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413.30984	50.0
427.2912	91.0
428.41434	58.0
429.28702	63.0
429.33759	478.0
430.16504	95.0
430.33386	150.0
431.36185	78.0
431.66354	34.0
438.18997	35.0
521.46912	29.0
534.34271	27.0
540.25031	36.0
608.34894	27.0
828.93945	30.0
1057.04565	142.0
1575.60168	50.0
1874.5376	72.0
1927.63452	93.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GE
PEPMASS=429.337196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 50.0529; sirius atomic difference: 5C, 6H, -1O; buddy atomic difference: 5C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GE
SCANS=1080
ADDUCT=[M+H]+
EXACTMASS=428.329896350098
FORMULA=N/A
SPLASH=splash10-01u3-4978700000-fdedc4fffc8cbe5aeee7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
40.01229	30.7
41.03792	142.2
43.05478	354.1
57.06849	120.0
67.05341	99.0
69.0698	174.8
71.0858	462.9
81.06969	679.1
83.04881	79.2
90.9741	39.1
91.05186	50.5
95.08555	314.6
99.0806	278.2
104.10979	51.2
105.00347	111.6
105.06974	133.4
109.09924	123.4
111.08022	110.1
113.09438	73.5
116.71742	31.0
117.06652	149.4
117.10095	50.0
119.08657	104.2
123.11246	161.0
125.08376	88.5
131.05214	55.2
131.08243	383.4
133.06845	46.3
133.10172	56.2
135.07814	165.0
135.1129	101.3
137.04459	100.7
137.09473	14.1
137.49429	22.3
137.86412	9.8
141.12502	261.2
141.1832	8.1
142.13025	13.2
145.10329	81.2
147.11563	372.7
147.1684	11.1
149.09331	155.5
149.12956	115.0
151.07193	48.0
153.08902	170.4
155.08536	66.0
157.10023	94.8
159.11688	35.1
161.132	128.7
163.10704	9.1
163.72993	37.1
165.09045	94.3
168.10388	108.2
169.11711	73.0
173.13412	80.0
175.14374	168.3
177.05827	85.7
177.12093	48.2
180.11	90.4
184.06808	43.0
185.12634	40.0
186.09801	45.0
186.136	255.0
186.18782	14.0
187.14339	74.2
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191.10664	58.5
191.17709	60.0
196.57545	21.0
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199.1456	246.6
199.18079	12.0
201.15863	71.0
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253.19423	52.1
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257.15073	79.9
257.18948	161.3
260.21307	160.8
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279.22958	112.3
280.20041	23.1
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282.19116	161.5
282.26355	5.0
283.23709	124.0
285.21643	75.1
287.19513	92.1
287.23593	52.2
291.22217	29.6
291.25882	79.4
297.22052	319.5
297.26105	164.1
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299.66794	30.1
301.21713	54.0
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307.23535	50.3
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311.23862	52.8
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315.29651	13.9
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322.22281	201.6
323.23053	29.9
325.24951	143.7
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329.21063	42.4
329.24088	156.5
331.26178	174.5
332.22488	54.1
332.2587	54.5
335.23953	49.6
335.26959	39.4
337.26602	70.2
341.23792	68.2
345.24478	69.1
345.26974	142.2
348.19388	90.8
349.38547	36.0
350.28366	191.8
355.25357	16.0
357.25571	52.6
358.28629	98.4
362.1694	70.3
365.31958	48.1
367.30432	36.1
374.29514	60.0
375.31061	20.1
376.30072	96.4
377.3075	47.2
377.36658	39.7
380.16339	35.0
383.3287	96.5
385.23322	121.6
385.30139	41.5
387.27524	37.2
387.31638	93.0
393.26877	102.6
393.31897	387.7
393.3692	15.1
394.3078	33.5
397.47684	39.0
401.34006	316.9
401.41611	6.2
411.27463	99.2
411.3226	1206.9
411.7392	11.0
412.33154	43.0
412.49512	11.5
429.18762	139.0
429.22296	111.1
429.26184	359.6
429.33017	1351.2
429.37277	269.0
429.45383	14.5
429.67142	60.8
429.95856	33.1
430.02151	22.4
430.26303	73.0
430.31534	163.3
430.33401	125.0
430.37097	21.1
916.409	73.3
1052.6604	15.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GF
PEPMASS=429.337466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 50.0532; sirius atomic difference: 6H, 2N, 1O; buddy atomic difference: 5C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GF
SCANS=1081
ADDUCT=[M+H]+
EXACTMASS=428.33016646
FORMULA=N/A
SPLASH=splash10-08fr-0931100000-d229d431406675e16fdb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08746	638.0
97.06877	38.0
97.12289	85.0
105.07052	193.0
107.08714	1065.0
107.53049	77.0
108.09046	77.0
109.0253	82.0
109.06541	116.0
109.07967	102.0
109.1018	894.0
111.09213	116.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GG
PEPMASS=429.370532
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 50.0862; sirius atomic difference: 6C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GG
SCANS=1082
ADDUCT=[M+H]+
EXACTMASS=428.36323172
FORMULA=N/A
SPLASH=splash10-0059-0695600000-92f303b7d95c73a685b8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1956.97607	20.0
1958.04041	20.0
1960.89172	20.0
1967.69409	20.0
1989.82983	96.0
END IONS

BEGIN IONS
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PEPMASS=429.370775
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 50.0865; sirius atomic difference: 6C, 10H, -2O; buddy atomic difference: 6C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GH
SCANS=1083
ADDUCT=[M+H]+
EXACTMASS=428.36347475
FORMULA=N/A
SPLASH=splash10-01u0-0797800000-b861e5b013fa2f943eb8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1998.83789	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GI
PEPMASS=429.370902
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 50.0866; buddy atomic difference: 6C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GI
SCANS=1084
ADDUCT=[M+H]+
EXACTMASS=428.36360185
FORMULA=N/A
SPLASH=splash10-004i-0663900000-218c50a8485443d04a2a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 52.0291; sirius atomic difference: 4C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GK
SCANS=1086
ADDUCT=[M+H]+
EXACTMASS=430.30612732
FORMULA=N/A
SPLASH=splash10-0002-0896400000-158d29150d9ed7db327d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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446.2316	852.0
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506.29449	132.0
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520.28082	192.0
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528.21875	220.0
528.41949	160.0
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551.34106	160.0
562.3114	172.0
564.28583	176.0
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565.33582	148.0
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573.15155	208.0
590.32123	128.0
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592.25696	164.0
593.323	224.0
618.77411	124.0
638.1969	144.0
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657.49103	156.0
675.38019	156.0
678.45074	188.0
680.37531	148.0
697.4826	172.0
729.45593	132.0
738.55743	124.0
743.37891	144.0
786.47327	136.0
858.62598	148.0
894.36426	112.0
912.46014	188.0
1081.14429	144.0
1081.38635	136.0
1240.2179	176.0
1356.31433	180.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GL
PEPMASS=431.314789
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 52.0305; sirius atomic difference: 4C, 4H; buddy atomic difference: 4C, 4H); spectral match to CCMSLIB00006581896, 7alpha-hydroxy-3-oxo-4-cholestenoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GL
SCANS=1087
ADDUCT=[M+H]+
EXACTMASS=430.307488818359
FORMULA=N/A
SPLASH=splash10-06xt-2972000000-17b15bf61a4b5ef2df92
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05469	20667.1
57.03384	3255.1
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83.04929	10891.5
83.08562	17243.7
85.06483	56893.1
91.0543	8987.8
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97.06471	14840.5
97.10107	27350.7
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101.05967	47507.5
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107.049	4051.7
107.08545	108595.5
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111.0803	10914.5
111.11645	8411.3
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117.0695	6223.6
119.08549	52473.0
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121.1011	68876.2
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133.10107	84246.1
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137.09654	6419.8
137.13223	8170.0
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193.12202	5771.7
193.15852	6011.3
195.1162	8227.8
195.13536	3839.9
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199.14774	35691.7
201.12686	4630.2
201.14534	6763.0
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203.17937	10952.5
205.1586	7570.4
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213.16356	50176.1
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241.15837	7704.7
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243.17426	20430.1
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255.21056	139007.5
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263.17804	3666.8
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271.20532	305879.4
272.20981	6942.8
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281.1907	6785.7
283.20572	20881.8
283.24149	14863.1
285.22061	8690.5
285.25726	10027.1
287.20068	6064.9
295.2059	11407.9
297.22104	74294.5
297.25418	3318.8
301.2489	4267.4
307.2395	8955.4
309.25836	4238.6
313.2157	4940.4
319.24146	13037.1
321.22028	7496.3
325.25134	12465.2
335.23688	6721.8
337.25259	10383.4
343.26337	12760.8
349.29056	9151.5
359.2717	16214.0
367.29932	24759.7
377.23532	6420.7
377.28348	121195.4
385.30948	23557.9
395.29413	330613.1
396.29712	11036.0
413.30435	136529.1
414.30795	4598.5
431.31821	24426.9
440.64157	3571.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GM
PEPMASS=431.315754
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 52.0315; sirius atomic difference: 4C, 4H; buddy atomic difference: 4C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GM
SCANS=1088
ADDUCT=[M+H]+
EXACTMASS=430.308453917772
FORMULA=N/A
SPLASH=splash10-0229-1592300000-c167742d1718e27d400e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.06524	48717.3
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113.05995	153207.9
115.07559	32466.3
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121.02872	5736.4
121.0648	22271.5
121.10135	79398.3
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125.09588	28098.4
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133.10121	59509.6
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137.09644	13609.8
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143.08556	42841.5
143.1066	44011.7
145.1013	63691.1
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157.10126	90235.4
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225.16357	22168.5
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233.18987	282109.0
241.19556	7634.6
243.21046	12977.0
249.07574	9262.7
251.17899	21731.7
253.1949	484281.1
255.2101	17197.0
269.18985	26521.3
271.14514	8771.8
271.20551	1737866.8
273.22192	12002.1
277.1264	6649.2
279.10266	10821.1
281.22543	13565.0
283.24121	75956.1
289.21652	48524.9
293.2258	8138.8
297.22205	7059.6
299.2374	27148.7
301.25253	52508.4
307.24155	36056.1
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311.23569	32376.6
319.24286	9556.8
323.23721	19865.2
325.25238	110112.8
327.23352	14385.6
329.24713	21420.7
341.24728	65756.6
343.26291	298065.3
355.26193	17533.6
377.28546	37650.0
383.29272	16629.4
395.29434	198989.4
413.30478	1080241.9
417.35941	5715.7
431.16794	6491.0
431.31546	222978.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GN
PEPMASS=431.350682
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 52.0664; sirius atomic difference: 5C, 8H, -1O; buddy atomic difference: 5C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GN
SCANS=1089
ADDUCT=[M+H]+
EXACTMASS=430.34338213
FORMULA=N/A
SPLASH=splash10-003r-1887900000-5d8cb91f045dd007674d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.08813	288.0
109.06189	168.0
109.09933	488.0
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111.11599	548.0
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120.71384	32.0
121.09978	512.0
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123.1143	844.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GO
PEPMASS=431.351899
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 52.0676; sirius atomic difference: 5C, 8H, -1O; buddy atomic difference: 5C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GO
SCANS=1090
ADDUCT=[M+H]+
EXACTMASS=430.34459948
FORMULA=N/A
SPLASH=splash10-01si-0776900000-47313fd844527fe177e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=431.385121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 52.1008; sirius atomic difference: 1C, 12H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GP
SCANS=1091
ADDUCT=[M+H]+
EXACTMASS=430.37782103
FORMULA=N/A
SPLASH=splash10-001i-1976800000-3207281666829bbd0bfb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1933.24854	20.0
1937.27185	20.0
1955.36694	20.0
1964.31824	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GQ
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 53.9244) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GQ
SCANS=1092
ADDUCT=[M+H]+
EXACTMASS=432.20144119
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1813.68408	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GR
PEPMASS=433.330597
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[2 Conflicting Annotations, See Library] Candidate bile acid C23_dihydroxy (delta mass 54.0463; sirius atomic difference: 4C, 6H; buddy atomic difference: 4C, 6H); spectral match to CCMSLIB00005465500, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GR
SCANS=1093
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-01r2-0894000000-c7cb8936ed1a63510feb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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378.28802	85.0
379.22162	301.0
379.29892	6879.0
380.21744	67.0
380.30188	1499.0
381.20911	81.0
381.26349	201.0
381.31201	1794.0
382.31979	265.0
385.33316	70.0
386.80771	75.0
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395.27917	355.0
395.2984	363.0
396.26672	122.0
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397.30902	959.0
398.31592	228.0
399.32721	229.0
400.30832	99.0
412.24796	86.0
412.32538	270.0
413.31912	250.0
416.19547	66.0
416.33975	89.0
417.25983	74.0
422.7254	66.0
427.26416	68.0
430.2886	75.0
431.30267	85.0
435.31168	113.0
543.37592	80.0
1694.59998	67.0
1800.07397	70.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GS
PEPMASS=433.33
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 54.0457; sirius atomic difference: 4C, 6H; buddy atomic difference: 4C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GS
SCANS=1094
ADDUCT=[M+H]+
EXACTMASS=432.3227
FORMULA=N/A
SPLASH=splash10-059t-3942200000-fdf167397adec7eb079f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05285	1095.0
55.05511	7418.4
57.03421	1441.2
57.07058	2107.4
59.04987	1510.0
62.77425	1172.1
64.73312	1061.7
67.05459	10991.0
69.03423	2338.8
69.07017	19807.4
70.06582	2850.1
70.07378	1260.7
71.04997	6084.9
71.08628	2555.1
72.08139	2170.6
77.40788	1091.7
77.42567	1442.9
79.05506	8941.2
81.07003	44959.9
82.07379	1730.3
83.04956	4338.4
83.0858	10739.0
84.08138	1682.5
85.06562	7287.4
86.09688	2494.6
87.04442	1580.0
89.0603	1186.2
91.05475	2483.5
93.06982	16529.2
95.04992	1930.0
95.08549	36524.7
96.08913	1667.7
97.06469	9480.8
97.10115	10395.3
99.04417	1752.1
99.08041	42701.3
100.08479	1999.2
105.06988	12684.7
107.04989	1916.4
107.08554	28362.3
108.09021	1639.1
109.06562	5049.9
109.10125	40891.7
110.10526	1694.7
111.07487	1286.8
111.0817	7904.9
111.1175	1871.3
113.06052	1239.6
113.09728	2832.9
115.07632	2554.7
116.07161	1969.6
117.07082	2118.1
119.08579	15183.1
120.08178	3005.8
121.04092	1553.4
121.06623	5422.4
121.10119	21746.7
123.08167	5895.5
123.11829	10222.1
124.07658	1239.9
125.06126	1330.9
125.09637	16649.0
126.02357	9200.7
126.09251	2566.1
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127.07671	1636.6
127.11186	14544.3
129.0712	1533.6
131.08731	12235.3
132.08997	1914.9
133.06281	6574.6
133.10138	17662.6
135.08194	5160.1
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137.09689	1931.8
137.13368	1510.2
139.07597	1638.7
139.11353	5401.5
143.08571	10652.3
143.10857	6617.9
144.04456	26539.5
145.04959	1639.7
145.10132	28092.9
146.02695	10271.4
146.10576	2447.5
147.08228	2270.2
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148.02415	1438.9
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149.09789	5951.7
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151.11377	7185.2
153.12935	1644.5
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157.10114	13922.6
159.11691	23442.2
160.12152	2222.8
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161.13248	16262.9
162.13716	2182.4
163.11424	7979.2
163.13672	1354.2
163.15021	5685.0
165.09085	16629.4
165.12918	2266.0
166.08842	8452.3
167.07137	1297.6
167.1089	2193.9
169.10341	6289.3
171.11673	14844.0
173.09688	1594.9
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175.114	4692.3
175.14824	9959.5
177.12915	2621.0
177.1658	1274.4
179.10799	1775.1
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180.10443	1492.2
181.08745	2092.7
181.12437	1327.5
183.11943	7807.0
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185.13272	12802.6
186.13844	1668.8
187.11456	1439.0
187.14848	12409.3
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199.11427	1695.3
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202.12645	1848.8
203.10829	1420.6
203.14586	2258.5
209.13405	3815.3
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215.14574	3083.8
215.18292	6040.2
217.16035	2047.2
218.15839	1527.7
223.14989	2969.9
225.16707	8300.0
227.17957	8950.7
229.16124	4606.0
229.19759	1431.7
231.17651	2275.1
237.16766	1996.6
239.18201	5666.0
241.19783	4716.6
243.13948	1923.0
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245.13884	2404.8
245.19255	1670.6
249.16446	2130.2
251.18326	8217.8
253.19507	29172.4
254.20209	7122.1
255.18694	2207.9
255.21016	14621.8
257.19287	2357.5
266.14221	2650.6
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269.19394	13922.9
269.22971	1401.6
270.19507	1762.9
271.17374	5844.8
271.20511	63808.5
272.20877	16726.6
273.16229	2235.6
273.19077	1563.9
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279.21234	3761.9
281.23044	5730.6
283.2131	2047.3
283.24561	5205.7
285.18964	2454.5
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287.20456	1563.5
289.21536	18890.8
290.22473	1507.5
291.17163	1561.2
297.22525	2675.8
298.22348	1643.5
299.24042	2202.4
301.22073	1694.8
301.25424	1568.6
307.24518	2001.2
309.12714	7417.1
313.21811	1541.4
315.19574	8707.0
316.2005	1851.3
319.23944	1484.7
323.23996	2363.3
325.25497	1406.3
341.25027	2152.5
351.30954	1682.7
353.32291	2104.6
355.26956	5855.6
356.27322	6288.4
361.29327	2390.4
363.06772	1880.5
363.30896	3574.2
369.32071	7583.4
379.30008	20532.4
380.31033	6481.8
381.3154	23845.9
396.30209	1292.6
397.23212	1637.4
397.31027	33143.8
398.31589	9938.3
399.32938	12050.0
414.31323	1587.8
415.24286	2511.4
415.32227	53195.1
416.32626	14503.9
417.33673	13960.8
432.33017	2331.1
433.24081	1716.1
433.33267	38091.2
434.33475	12708.6
435.19748	1578.5
447.35577	9314.1
448.35516	4358.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GT
PEPMASS=433.333541
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 54.0492; sirius atomic difference: 4C, 6H); spectral match to CCMSLIB00005465500, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GT
SCANS=1095
ADDUCT=[M+H]+
EXACTMASS=432.326241437052
FORMULA=N/A
SPLASH=splash10-054k-2943100000-53187e8ace4685f97c89
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05474	7637.7
57.07054	2804.0
64.08846	1014.0
67.0546	9736.6
69.03411	1241.0
69.07027	22259.1
70.06564	1421.8
70.07375	1333.3
70.94578	1042.4
71.04958	1966.2
71.08593	2867.7
79.05437	4852.7
79.70271	1004.1
81.07007	32590.5
82.07354	1470.9
83.04949	1551.0
83.08555	10370.3
84.08058	1701.5
85.06492	7603.0
86.09647	1362.7
87.04392	1080.1
91.05414	2690.3
93.07	16179.5
95.04904	1914.3
95.08548	24834.3
97.06501	5548.9
97.10128	7435.3
99.04401	1829.1
99.08047	11212.8
101.02318	1358.4
101.05956	1975.2
105.07002	13639.8
107.0856	25374.3
108.08088	2596.1
108.08881	2321.5
109.06516	1690.3
109.10126	47132.2
109.78051	1179.2
111.08066	2868.0
111.11706	2841.7
115.0108	1236.8
115.07525	1406.6
117.0699	1870.3
119.08553	13236.7
121.06464	2497.4
121.10147	14746.1
122.10438	1641.0
123.08062	4531.1
123.11671	7482.3
125.0962	11567.8
126.10032	1257.8
127.11192	5162.7
129.06996	1638.1
131.08589	10421.1
132.01126	2273.2
133.10118	16949.6
134.10457	1472.8
135.08025	4733.4
135.11691	13474.5
137.05986	1064.2
137.09616	2280.1
137.1326	1404.8
139.11183	4591.4
141.09082	1972.6
143.08569	11777.6
143.1066	4986.8
145.10121	27798.0
146.02733	1569.4
146.10419	2132.1
147.11671	18376.9
148.0731	1255.7
149.02344	1309.6
149.09575	2389.7
149.13243	7534.2
150.09122	1596.0
151.11209	7371.9
155.08488	1261.0
157.10126	14166.0
159.08034	1861.7
159.11697	22785.5
160.11963	1999.7
161.0961	4822.5
161.13239	16380.0
163.11182	4824.6
163.14888	1699.5
165.09149	2061.6
165.12701	9663.7
166.08646	5356.9
167.09018	1195.0
167.10721	2536.0
168.10229	18207.0
169.10323	12432.9
171.11693	18155.1
173.09595	2029.8
173.11971	1584.1
173.13301	13040.9
174.13678	1328.1
175.11153	2641.5
175.1483	5497.3
177.12781	2589.4
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180.10245	15658.2
181.10332	2196.3
183.1171	7241.3
184.12009	1394.3
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187.1124	2472.6
187.14799	9213.1
188.07162	1130.8
193.12184	1569.4
195.11615	2388.3
197.13322	12812.2
199.11206	1350.3
199.14815	11277.0
200.15335	1683.3
201.12665	1756.2
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203.14355	1700.7
206.08228	1552.8
209.13283	6350.4
211.14862	10965.1
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225.16409	9862.8
226.17052	1711.9
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231.17493	4221.4
237.16454	1561.7
239.17914	6278.3
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240.17995	1411.1
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247.16904	2219.1
248.09151	1806.1
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252.12537	1217.4
252.18372	4545.2
253.19475	24306.1
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255.17397	1655.5
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279.13544	1103.2
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281.22534	11490.9
283.20557	2003.5
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286.11145	2519.0
287.19971	1657.4
289.21533	1505.2
293.18225	2677.1
293.21194	9361.8
294.09641	7576.0
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297.22025	6980.0
298.2265	1634.1
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304.12079	7173.6
305.12299	1379.4
305.22314	1434.2
307.23938	1800.5
308.11194	1570.1
309.15869	4693.4
311.23804	1764.4
313.21265	1410.5
315.23264	1598.2
317.21362	2488.9
318.21396	1312.6
323.23746	1645.3
325.25269	2416.3
327.16901	2357.9
327.23172	4756.2
361.28751	8164.5
362.29251	2853.5
365.73828	1436.5
366.21414	2141.2
369.24054	1646.2
375.21835	1942.6
379.22626	2204.6
379.2999	56618.7
380.30396	19226.4
397.23428	2954.1
397.31091	52744.5
398.31656	13074.6
399.32996	1599.5
402.23441	2721.0
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414.31024	1720.4
415.24911	4076.0
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416.32599	14257.6
417.34003	1541.5
432.24069	15387.6
433.20969	2320.1
433.25626	2067.6
433.33136	2640.5
447.34573	6714.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GU
PEPMASS=433.33028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 54.046; sirius atomic difference: 4C, 6H; buddy atomic difference: 4C, 6H); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465500, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GU
SCANS=1096
ADDUCT=[M+H]+
EXACTMASS=432.32297989462
FORMULA=N/A
SPLASH=splash10-052b-3942100000-2a9bd9e6e6c8bc76b282
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.65614	970.7
55.01842	1470.6
55.05484	8746.3
57.03426	1548.3
57.07044	6031.0
59.04945	2018.8
67.05457	17713.1
69.03397	2176.1
69.07024	30629.9
70.07351	1349.4
71.04961	6273.4
71.08576	9840.4
78.287	1043.3
79.05446	8819.2
80.41623	990.2
81.07014	53430.1
82.07357	2615.6
83.04932	6709.4
83.0858	12773.8
84.08108	1535.2
84.08893	1707.8
85.02863	1256.7
85.06496	16546.6
85.10136	4990.7
85.29169	1529.3
86.05993	2052.7
87.04411	1370.0
91.0544	6592.9
93.07006	23984.7
94.07314	1595.5
95.04935	3147.1
95.08566	45674.8
96.08897	1802.9
97.06504	10164.3
97.10131	8601.7
99.04426	5776.2
99.08052	24680.6
100.08344	2474.4
101.02291	1588.0
101.05975	7181.3
102.0548	1505.2
105.06992	19838.8
106.07346	1345.6
107.04949	1422.5
107.08564	42525.7
108.08135	1571.3
108.08893	2511.8
109.06469	2187.0
109.1013	71367.9
110.10483	7229.6
111.08063	7596.3
111.11678	3100.6
113.05953	2528.6
113.09606	4704.8
115.07526	5683.5
117.06963	2822.6
119.08568	26476.1
120.06615	1572.7
120.08086	1382.2
120.08916	2800.8
121.06491	5942.2
121.10123	30850.0
122.10457	4906.0
123.08044	6579.4
123.11685	15749.8
124.12114	1204.8
125.0963	14730.5
127.07572	2121.5
127.11179	10156.2
129.07033	3147.6
129.09105	2063.0
131.0856	16046.1
132.01064	1741.9
133.10139	23128.0
134.10564	1657.2
135.08051	8343.8
135.11664	19252.1
136.12079	1903.9
137.06059	1533.7
137.09642	6820.6
137.1328	1952.6
139.07506	3069.6
139.1118	4596.2
141.09099	6952.9
143.08545	16348.4
143.10672	7258.1
144.08963	1774.9
145.10133	32189.8
146.02719	3127.6
146.10489	5118.6
147.08057	6513.3
147.11702	24439.0
148.07437	5712.4
148.12036	2943.9
149.02324	2598.3
149.09621	8479.7
149.13283	15672.4
151.11189	6129.0
153.08994	1341.9
153.12825	1287.6
154.12289	7281.0
155.08559	5512.1
157.08948	2191.6
157.10138	25105.1
158.10561	1832.9
159.08093	1678.5
159.11688	30662.2
160.12065	6420.2
161.0957	8826.5
161.13272	19507.7
162.13596	1883.8
163.07616	1390.0
163.11195	9197.4
163.1487	2497.1
165.09053	1930.9
165.12733	10133.5
166.08607	5642.0
166.13194	1571.8
167.10715	6004.5
168.1019	7757.4
169.08786	1944.6
169.10095	12248.3
171.10313	2330.8
171.117	24812.9
172.12073	2146.1
173.09647	6384.9
173.11812	3421.4
173.13246	21683.1
174.10292	1296.9
174.12192	1519.3
174.13567	4535.1
175.11198	6597.4
175.14813	8385.8
177.09172	1403.0
177.12761	5559.3
177.16417	2541.3
179.1076	2019.4
180.10173	11535.7
181.08609	1722.6
181.10246	2293.1
181.12062	1492.9
183.117	14564.7
184.12062	3138.3
185.09639	1665.8
185.13231	16255.6
186.13612	2234.0
187.07681	1597.3
187.11127	5138.7
187.14795	13402.6
188.15259	1202.3
189.12724	5967.6
189.16312	4733.3
191.10649	2025.6
195.11674	4477.4
195.13857	1568.7
197.1321	13869.7
198.13611	2578.2
199.14796	18289.9
200.15274	2296.3
200.30013	1282.1
201.12714	2992.7
201.16409	13116.2
202.08406	16228.0
203.14284	6175.3
203.18027	1485.2
204.106	1578.9
205.15959	1708.3
206.08102	1511.4
207.13878	1582.8
209.11592	1521.6
209.13324	7082.9
210.13812	1921.8
211.11403	1304.4
211.14839	18599.1
212.11082	1803.7
212.1517	2215.2
213.12749	2759.6
213.16371	19746.7
214.16864	2269.7
215.14351	7472.6
215.17989	7000.9
217.12288	1245.0
217.16025	2454.8
219.17523	1891.1
221.13402	1673.9
221.15378	1806.5
223.14828	6955.4
225.12828	2348.8
225.16441	15153.9
226.61128	1550.2
227.14432	4973.5
227.18033	9016.1
229.15857	5755.2
229.19548	2433.4
231.13771	1683.1
231.17459	7108.6
237.16393	6588.0
238.16794	1518.7
239.14154	1493.7
239.17993	8635.1
240.10529	14471.7
240.1844	1790.5
241.15857	1584.4
241.19527	3025.2
243.17506	1767.3
249.16446	2302.2
251.18028	14286.0
252.1841	3161.3
253.19525	30035.7
254.1989	7380.1
255.21083	7087.0
256.21481	1323.2
258.11627	6774.2
259.17169	1417.9
259.20602	1644.2
265.15649	1288.7
265.1951	4877.7
266.10196	10044.8
267.17365	1722.9
267.21234	4842.7
269.16092	2035.4
269.19	11887.1
269.23117	1403.3
270.1947	4509.8
271.1774	2118.7
271.20517	22559.5
272.20816	4981.3
272.7139	1379.7
277.19058	1630.4
279.21017	8085.0
280.21222	1894.4
281.19717	2096.2
281.22577	14487.8
282.22931	1652.1
283.20587	2160.8
283.24194	8012.5
284.24667	1360.2
285.22113	2676.2
286.1095	2100.1
287.20096	7675.4
287.39676	1350.3
289.2164	3081.5
293.18185	1717.6
293.21405	7039.3
294.09708	7432.5
295.20547	1572.9
297.22055	10030.2
299.20621	1801.1
299.23615	14208.9
300.23935	2990.7
304.11951	9403.6
305.22458	1777.2
307.24109	4703.9
309.25494	1520.9
311.23535	1740.2
315.19806	1938.1
317.2121	2129.0
323.23593	2006.6
325.25311	5169.5
326.25412	1616.1
327.16898	2189.0
327.23312	6667.1
335.22153	1704.3
351.23172	2132.6
351.30783	1518.7
361.28937	14084.4
362.29254	3176.5
363.22534	1447.7
369.24384	2969.4
379.22522	4836.7
379.30026	74972.8
380.30392	22960.8
381.24008	1776.0
387.25107	1692.0
391.20813	1637.5
396.30078	2462.7
397.23511	6036.8
397.31168	72539.9
398.31543	26306.5
399.32513	5113.5
414.23129	7869.8
414.31027	4851.8
415.24472	5390.0
415.32349	51790.9
416.32651	21547.2
417.33798	1975.7
432.23947	14669.5
433.21518	28538.5
433.33282	8685.3
434.22366	8456.7
434.36279	6989.6
447.3472	7808.8
448.35162	2602.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GV
PEPMASS=433.331042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 54.0467; sirius atomic difference: 4C, 6H; buddy atomic difference: 4C, 6H); spectral match to CCMSLIB00005465500, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GV
SCANS=1097
ADDUCT=[M+H]+
EXACTMASS=432.323741699548
FORMULA=N/A
SPLASH=splash10-0670-2941000000-c054a85ae1924d09217c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01839	8348.7
55.05465	17958.2
57.03406	6903.4
57.07029	2772.6
59.04964	2920.9
60.08138	1902.9
67.05453	45877.6
67.05798	2072.6
69.03378	4136.2
69.07027	18304.6
70.06546	8185.7
71.04932	22153.4
71.05228	1373.7
73.02918	1614.2
77.00588	1693.8
79.05432	40028.9
81.06996	109550.8
83.04921	94230.9
83.08546	19805.9
84.0526	1534.7
84.08115	2381.5
85.02856	12314.2
85.0648	37292.6
85.10155	1678.7
87.04411	8538.6
89.05965	46610.0
90.06298	2489.3
90.14951	1758.1
91.05422	70396.5
93.06985	90695.2
94.03188	2640.5
94.07333	2719.1
95.04915	11953.2
95.08547	89214.7
95.09157	2921.8
96.08881	2434.0
97.06478	25978.6
97.10095	12494.5
99.04412	2617.5
99.08029	7129.2
101.05961	60201.2
105.06982	97086.0
107.08549	129229.2
108.08871	3287.7
109.06465	14947.3
109.1012	62471.4
111.08039	69925.7
113.0597	25070.6
113.09583	1858.8
113.56124	1664.7
115.07552	17586.3
117.06978	52379.9
119.0855	298702.9
121.0505	2026.0
121.06469	16788.8
121.10112	65774.0
122.10471	2584.8
123.07128	3145.7
123.08035	87053.6
123.1168	19584.6
125.09604	12179.4
127.07513	7261.1
127.11182	2742.5
129.06984	7042.6
129.09099	3632.1
131.07037	50912.4
131.08545	77664.3
132.08885	3478.7
133.08614	34790.3
133.10114	112263.4
134.10452	9646.2
135.08029	15379.5
135.11673	129037.0
136.11935	2097.9
137.09612	6737.0
137.13226	7430.5
139.1116	3255.7
141.06944	2076.4
141.09084	57347.1
142.07765	4005.3
142.09512	1705.3
143.08546	35472.7
143.10638	10743.3
144.0927	2092.0
145.10121	70466.4
146.1044	2764.6
147.11681	71801.8
148.12012	4007.8
149.09622	13712.7
149.1324	51438.6
151.07532	2075.0
151.11153	8912.0
155.08548	5898.4
155.10606	2754.2
157.10115	45307.4
158.10498	1860.7
159.10182	62902.1
159.11691	259573.7
161.09624	2910.5
161.13246	59082.6
162.13591	3644.9
163.11121	5674.4
163.14835	18805.8
164.15102	2032.1
165.09131	12717.1
165.12747	8497.0
169.10109	17935.2
169.1218	2169.7
171.11671	49538.2
172.11987	2974.6
173.13245	54840.2
175.11151	32903.6
175.1479	28617.4
176.11583	12153.0
177.11292	9236.4
177.12726	181905.4
177.16162	5394.5
179.10507	1692.6
179.14281	3118.3
181.08493	2035.2
181.10074	2267.6
181.12253	7583.1
183.10153	66542.8
183.11702	14788.5
185.1324	33289.1
186.13516	3114.4
187.14809	35098.8
188.07074	3001.5
189.16405	18613.8
191.17952	3347.6
193.12224	7536.2
195.1203	1611.3
195.1378	17349.7
197.13226	25862.8
198.13339	1803.1
199.13164	3303.6
199.14818	46609.0
200.1521	2111.0
201.12733	2730.2
201.16376	44215.9
202.16743	2514.0
203.14453	2453.6
203.17911	16973.8
209.13203	7160.6
211.14798	29185.1
212.15303	1932.4
213.16376	62723.7
213.18394	2102.8
214.16731	3183.2
215.14607	4680.2
215.17949	56505.8
216.18199	2709.8
217.15823	8274.6
217.19458	3302.7
219.13826	10196.8
219.17378	1881.3
219.31702	1868.3
221.15421	2342.7
223.14815	7976.9
225.16411	28086.0
226.1703	2183.1
227.17917	39526.7
229.15866	3597.1
229.1949	19990.6
231.17491	8291.7
235.13254	52576.9
235.16974	5615.4
236.13599	28945.1
237.14822	121523.6
239.18008	21523.5
241.1944	26851.4
243.17427	3472.2
243.21059	9258.4
245.19014	6729.4
249.16438	2054.7
251.17917	19690.9
252.185	2845.7
253.19487	205299.5
254.19789	18084.6
255.15744	3530.3
255.21046	49271.3
256.21335	2489.4
257.19064	1971.0
257.22629	4089.1
259.20471	3362.6
265.19449	9368.1
267.21042	22588.5
269.18927	22678.8
269.21887	2915.7
271.20557	33915.3
273.21967	2333.4
279.21112	10634.0
281.22565	92342.3
282.22928	13250.8
283.20889	2707.7
283.24078	17871.8
285.22534	2088.4
285.2572	9087.2
287.20013	14743.6
289.21484	3679.8
293.22647	3126.1
295.1543	4141.3
295.24222	20815.4
296.15558	3851.7
297.16904	89613.3
297.2229	2674.1
297.25702	32154.2
299.23593	8733.2
303.2312	3931.9
305.22318	2548.6
307.24252	13154.4
315.23248	2114.4
321.25955	12520.3
323.27295	17595.2
325.25159	14598.2
335.27377	6476.9
337.25546	1784.1
339.26755	3113.1
343.26166	2907.7
349.28827	14511.3
357.19171	30486.6
361.28897	41139.1
362.29272	2928.8
367.29959	7570.5
379.29965	73960.3
380.30035	6589.8
397.31015	164685.4
398.31192	19657.3
414.30484	3049.9
415.32108	166518.2
416.32492	22650.7
432.26355	6926.6
432.32074	2782.2
433.27127	8778.8
433.33118	18966.6
433.7626	2868.6
434.25351	2315.3
447.34784	24050.7
448.35052	7881.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GW
PEPMASS=433.333873
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[2 Conflicting Annotations, See Library] Candidate bile acid C23_dihydroxy (delta mass 54.0496; sirius atomic difference: 3C, 6H, 2N, -1O; buddy atomic difference: 4C, 6H); spectral match to CCMSLIB00005465500, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GW
SCANS=1098
ADDUCT=[M+H]+
EXACTMASS=432.32657301641
FORMULA=N/A
SPLASH=splash10-06us-3952200000-59aac0a3b7eed2e56d9a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03949	2014.9
55.0188	4899.1
55.05507	33383.8
56.05035	1381.0
57.03444	3932.3
57.07067	6647.7
59.05003	6087.1
60.08172	1004.3
61.22694	887.3
62.06087	3904.3
65.03946	1163.5
67.05497	30507.3
69.03436	5418.4
69.07062	29476.9
69.80858	7560.5
70.06587	8590.3
70.07412	882.5
71.04986	7310.9
71.08618	3630.0
72.05344	812.6
72.08158	5905.2
74.02417	877.1
75.04494	1093.2
76.03999	71343.2
76.04436	2288.3
77.03915	895.3
79.05492	20106.2
80.05827	888.4
81.03418	5195.6
81.06555	1643.6
81.06662	1557.0
81.07053	88343.1
81.07545	1631.4
82.06583	1052.4
82.07397	6264.6
83.04986	9493.2
83.08617	42359.4
84.08141	14265.8
84.08936	1980.5
85.01133	914.4
85.0291	2049.0
85.06545	50340.9
85.07049	2016.5
86.0608	873.6
86.06886	4224.1
86.09702	30561.1
87.04468	7275.1
88.03992	1130.6
89.06059	1152.4
90.05545	1821.1
91.05473	16184.1
91.0593	974.4
93.06557	955.2
93.07044	44356.1
94.07386	4740.0
95.04974	6921.2
95.08141	1591.2
95.08608	84266.6
96.08935	8437.7
96.63522	1172.4
97.02958	926.5
97.06532	15648.6
97.10176	14033.6
98.10503	1120.9
99.04463	5098.4
99.08095	25042.7
100.08439	1803.6
101.06015	8404.2
105.07039	36543.5
106.07362	3629.1
107.04971	7699.8
107.08019	1078.5
107.08599	77388.9
108.08124	8063.3
108.08942	5883.6
109.06532	9318.5
109.10163	80197.8
110.06068	5145.8
110.07109	1347.6
110.09805	1212.0
110.10459	7507.0
111.04411	1088.7
111.08103	13671.3
111.11739	4774.8
112.07652	7339.2
113.06011	6412.3
113.09648	10327.7
114.09991	1092.5
115.07572	9719.0
116.07108	4936.1
117.07026	8266.0
118.07422	1394.3
118.08652	1980.2
119.08587	40106.8
120.08119	6732.1
120.08942	5820.5
121.04011	3729.8
121.06515	8631.5
121.10149	62437.5
122.02771	1533.7
122.06882	1455.2
122.09715	1236.6
122.10506	6071.6
123.04536	1055.5
123.08067	14334.5
123.11709	28160.9
124.03989	1252.4
124.07609	5297.8
124.12012	1388.4
125.06011	2238.0
125.09642	26711.2
126.0916	42629.5
126.09959	2998.2
127.07535	4353.9
127.09515	2005.5
127.11192	10434.0
128.06209	1262.6
128.10738	5173.0
129.05542	1382.4
129.07034	5711.1
129.09151	1198.0
130.06549	8216.6
130.08662	3151.1
131.07095	1803.6
131.08577	20011.9
132.09064	1867.1
132.10214	23373.9
133.06511	4100.2
133.10136	47760.0
134.10522	5609.5
135.08054	7761.4
135.10663	1681.2
135.11711	60219.1
136.06187	1166.9
136.0761	3479.6
136.12041	9117.9
137.04599	2253.7
137.06	3923.0
137.09659	10778.7
137.13268	7096.3
138.05544	1169.0
138.09167	6322.0
139.0502	9374.0
139.07544	2217.2
139.11208	8386.3
140.10707	4208.6
141.00999	1108.8
141.06984	1444.6
141.09129	13793.1
143.07004	1445.9
143.07349	1259.4
143.08578	21379.8
143.10678	16193.2
144.04437	2275.8
144.08058	11670.9
144.09077	1549.5
145.10135	63402.8
145.11299	1466.5
146.02722	10370.8
146.06091	1757.1
146.1048	8502.6
147.08078	5381.4
147.11702	59237.7
148.0755	2231.6
148.12086	9621.3
149.0965	15074.0
149.13269	43444.8
150.09088	6637.9
150.13664	5502.0
151.07594	6681.2
151.11212	13285.4
151.14824	1364.6
152.11652	1064.8
153.09145	2106.5
153.12775	2186.4
155.08545	10460.2
155.10631	1937.7
156.06595	1679.3
156.07759	2158.7
157.0616	995.0
157.08794	2047.0
157.10129	30981.4
157.12163	1448.7
158.08138	25843.3
158.105	6171.9
159.08232	2289.1
159.10234	9962.7
159.11682	55896.4
160.12091	7044.4
161.09662	8815.9
161.11934	1527.3
161.13277	51808.4
162.09138	2267.2
162.11299	1683.7
162.13652	8474.1
163.07544	3752.5
163.112	18604.3
163.14836	16523.9
164.07097	2144.2
164.15228	1957.4
165.09116	5586.4
165.12808	8686.4
166.08623	8467.3
167.07095	3369.9
167.08623	1214.6
167.10696	2289.1
168.10201	21856.0
169.10133	28000.0
169.12224	1605.5
170.10623	4813.5
171.07968	979.4
171.1035	1162.6
171.11707	35020.9
171.13095	1888.7
172.09775	2325.0
172.12099	5982.9
173.08295	1280.2
173.09644	7179.5
173.1174	1854.4
173.1326	40429.4
174.13632	7517.2
175.07553	1888.0
175.11203	11624.0
175.14857	31368.7
176.11574	1689.7
176.15179	5816.6
177.09145	4084.5
177.12772	18399.7
177.1644	5373.0
178.13234	1348.8
179.10706	3777.2
179.14359	4793.0
180.08032	1786.4
180.08548	1604.5
180.10213	21031.7
181.08696	1873.0
181.10358	8025.2
181.12271	3713.2
182.10684	1488.6
183.11719	19293.9
184.07643	1047.8
184.09727	1203.0
184.12035	2082.0
185.09682	1569.7
185.11635	1291.5
185.13272	30676.0
186.1366	5455.6
187.1123	6992.1
187.14845	33640.1
188.11493	1204.0
188.1519	5040.2
189.09026	1412.1
189.12793	13025.3
189.16411	18427.6
190.13155	1893.3
190.16719	2235.7
191.10703	6087.1
191.14336	9885.3
192.10088	3338.5
192.14812	1313.0
193.10286	1097.5
193.12256	2231.2
193.1593	2023.4
194.11839	1326.8
195.10168	1566.4
195.11717	11633.6
195.13513	1428.5
196.12137	1489.3
197.1329	30430.9
198.0556	1136.3
198.11577	1300.8
198.13681	6648.1
199.14865	38653.0
200.15259	7464.6
201.12791	7409.1
201.16415	42725.8
202.16714	7650.4
203.10799	1297.5
203.14351	11401.6
203.1794	12528.3
204.10661	1363.7
204.14693	1169.8
204.18272	1418.2
205.1228	4204.4
205.1593	5355.5
206.08119	7563.2
206.16135	1071.8
207.11714	3626.1
207.13727	1748.0
209.11766	2017.9
209.13303	12563.7
209.15279	3348.4
210.11328	1749.4
210.13702	3567.1
211.13304	915.1
211.14848	36511.5
212.12881	4117.5
212.15213	6870.8
213.1282	5697.7
213.16412	42204.8
214.16711	8804.8
215.14445	7763.7
215.17978	38535.0
216.14668	1371.4
216.18332	7397.5
217.12329	1786.2
217.15862	10762.3
217.1956	5128.0
218.08241	1379.4
219.13863	4569.0
219.17455	4778.0
220.09619	1049.2
220.17769	1130.9
221.13382	1669.7
221.15396	3489.6
223.14955	10364.2
223.16777	1548.1
224.12895	2050.8
224.15154	4239.5
225.12943	1557.7
225.164	28777.8
226.14566	1941.4
226.16788	5805.2
227.14412	4628.8
227.17969	26991.0
228.10364	1343.5
228.14688	1119.6
228.18359	5763.3
229.15924	20440.6
229.19485	14927.4
230.16292	4445.2
230.1987	1862.4
231.11661	1180.5
231.17444	15257.5
232.17847	4254.3
233.19098	3431.0
235.14908	1382.3
235.16943	2003.8
237.12724	1331.4
237.16739	6529.4
237.18643	1569.5
238.14452	4426.5
238.16748	1986.3
239.14377	3785.0
239.15649	1138.6
239.18002	17309.4
240.18407	3846.2
241.15927	3899.3
241.19536	19971.9
242.11853	1253.5
242.19893	3534.5
243.17419	11227.2
243.2112	12494.2
244.13741	1612.4
244.17816	2087.9
245.12889	6280.7
245.15254	2078.9
245.18977	11462.2
246.19341	1010.4
247.17075	4052.2
248.07396	3677.0
249.10759	1095.3
249.16365	6386.8
249.18474	2360.6
251.11966	1656.0
251.17989	66929.8
252.15889	4684.6
252.18393	12013.2
253.13687	9008.0
253.15839	1620.0
253.16493	1692.9
253.19534	58126.6
253.22209	1721.9
254.19904	13038.2
255.17795	1634.8
255.21066	22725.3
256.21469	4936.1
257.1908	10714.6
257.22635	1814.4
258.1933	1459.6
258.23129	1155.3
259.14719	1280.0
259.17111	1958.6
259.20572	3793.1
261.18518	1379.0
263.1174	1329.0
263.17953	2331.3
264.15915	1504.4
265.16077	1204.5
265.19553	11679.0
266.17532	3635.4
266.20038	2010.4
267.17572	3599.6
267.21164	8882.1
268.17712	1620.3
268.21402	1595.3
269.19083	27806.1
269.22351	3332.2
270.194	5550.6
271.06058	6087.3
271.14337	1404.8
271.2059	35872.5
272.17477	1118.6
272.20932	8632.4
273.12766	1083.8
273.15961	1414.9
273.1879	2064.9
273.22174	11857.7
274.10822	868.8
274.1178	1120.7
274.14337	10586.7
274.2243	2108.1
275.14743	1561.2
275.17618	3292.8
275.20248	2325.1
277.19376	3317.2
278.17636	4000.8
279.1781	1355.8
279.21088	18652.6
280.18777	1489.3
280.21497	3907.2
281.22641	16293.2
282.18451	1628.7
282.23035	3803.3
283.17126	1768.5
283.20621	5704.1
283.24207	7429.4
285.18909	1634.5
285.22208	3401.1
286.18744	2052.1
287.14029	14381.6
287.16937	1571.0
287.20193	20031.9
288.2048	5007.9
289.12155	3377.2
289.15402	1705.5
289.21732	9979.3
290.21997	1966.8
291.17377	1062.3
291.21033	1828.8
292.19128	3680.7
293.18686	5621.9
293.20514	1523.0
293.22415	4559.1
295.24319	9217.6
296.11435	1738.9
297.18872	1943.3
297.22189	21031.4
297.25766	4540.5
298.22537	6009.2
298.25784	1171.1
299.13824	2001.7
299.20508	1393.0
299.23758	5988.2
300.19864	1101.9
300.23907	1344.0
301.15353	4892.9
301.21884	1055.7
303.1705	2138.5
303.23474	1679.3
304.19077	4562.1
305.14941	15827.2
305.2243	7061.1
306.20712	4027.2
307.13828	1286.3
307.2023	1101.9
307.24222	4765.8
308.09253	14644.9
308.14783	1772.1
309.12384	11367.6
309.16031	13734.4
309.22229	2291.3
309.25772	3395.1
310.18295	1223.2
311.2373	6791.2
311.27271	2026.5
312.23865	1369.5
313.25165	1415.6
314.13937	3581.9
315.2326	4589.5
316.23401	1762.5
318.20657	1159.8
319.24231	5611.8
320.22153	1783.4
321.22757	1318.6
321.2583	44157.8
322.26074	13195.1
323.23688	9414.4
323.27124	2568.2
324.24277	1481.8
325.25284	4416.6
327.20364	2239.2
327.26749	1403.9
329.16473	4105.8
329.24991	1265.9
331.16525	10566.0
332.17145	1409.9
332.2226	4937.3
333.22339	1379.4
337.2536	3873.5
338.25632	1884.9
339.23672	1178.6
339.26871	67611.9
340.27176	19806.2
341.24716	2166.0
346.1933	5789.5
349.28934	5490.6
350.29468	1770.3
351.30643	1525.0
352.23132	1913.1
355.26303	1676.0
357.27991	9854.7
361.17819	1582.9
361.25165	1945.5
361.28958	25506.0
362.29309	6615.3
367.30112	5963.6
368.22369	4218.4
368.30194	2115.3
369.24216	3561.6
369.31631	4609.0
370.2449	1654.3
374.18674	5224.5
378.29062	1186.5
379.22415	3097.7
379.26419	3293.8
379.30069	77429.3
379.34955	1970.8
380.30447	22201.8
385.3121	6724.5
386.23654	1700.1
386.31348	1824.6
387.32413	1041.7
388.20065	3278.2
396.22144	1204.3
396.29843	8709.8
397.23502	2124.9
397.31216	85302.0
398.23743	2019.1
398.31366	23899.2
398.35217	1091.6
406.21371	12970.5
414.1734	1669.4
414.22717	3863.7
414.29739	103828.9
415.20416	1357.4
415.24792	2766.9
415.31985	77613.0
416.19525	6430.1
416.31564	11986.0
416.35428	9645.7
432.23328	22972.8
432.34714	99035.4
433.21234	54035.3
433.2644	16724.3
433.34271	38582.5
434.20694	15627.7
434.26138	3804.5
434.30768	1665.0
434.34671	6523.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GX
PEPMASS=433.332494
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 54.0482; sirius atomic difference: 4C, 6H); spectral match to CCMSLIB00005465500, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GX
SCANS=1099
ADDUCT=[M+H]+
EXACTMASS=432.325193515097
FORMULA=N/A
SPLASH=splash10-00kb-2943200000-2a624d215d34a78c656b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.54911	917.6
53.03947	1300.6
55.01878	1415.6
55.05246	1426.7
55.05498	17228.8
56.05031	1098.6
57.03429	4499.2
57.07074	5188.7
58.82481	774.4
59.04993	5344.9
62.06078	1872.7
67.0549	20979.9
68.05837	739.0
69.03436	3811.5
69.07056	19048.0
70.06571	7122.5
71.04977	8024.7
71.08624	1496.1
72.08146	5182.3
73.06512	756.6
74.06067	1716.8
74.12003	748.6
75.04469	3313.9
76.03992	19957.8
79.05473	10570.1
81.03385	1083.5
81.07043	55787.4
82.0739	4468.3
83.04973	14247.7
83.08605	25046.9
84.04473	816.2
84.08133	7985.6
84.08941	1386.1
85.02918	1559.2
85.06528	27712.5
86.09696	11770.6
87.0445	6201.7
89.06018	5585.1
90.01774	947.8
91.0545	8409.9
93.07031	32074.8
94.07381	1156.9
95.04973	4029.7
95.08597	65631.5
96.06819	841.2
96.08937	4584.3
97.06538	11381.7
97.10157	10621.1
98.06116	953.9
98.98448	990.1
99.04469	1477.1
99.08088	13893.9
100.02193	1541.3
101.06011	15659.5
103.52357	746.8
105.07027	26878.4
106.07355	1557.6
107.04934	1978.3
107.0859	52791.3
108.08117	4754.8
108.08913	4797.3
109.0651	6127.7
109.10149	56063.1
110.07152	4572.4
110.09766	927.3
110.10487	5150.9
111.08072	11197.9
111.117	1680.9
112.07558	1059.6
113.05991	6110.3
113.09653	7103.4
115.03954	812.5
115.07552	10470.2
115.08684	1374.7
116.07124	2694.6
117.07047	5962.6
117.08079	727.9
118.08656	1018.6
119.08576	30007.7
120.06638	773.0
120.08113	4811.2
120.0884	2268.1
121.06506	5352.5
121.10141	39986.3
122.02758	1046.2
122.06077	885.1
122.10485	3433.9
123.0438	1045.1
123.08067	11653.2
123.11704	19367.7
124.07591	8972.4
124.0837	1160.3
124.1205	1358.8
125.05974	1267.9
125.09627	13794.3
126.09147	16830.4
126.09959	1609.5
127.07565	974.7
127.09582	1030.4
127.11205	7764.0
128.53432	844.9
129.0551	1169.7
129.07048	1771.7
129.09087	5582.4
130.06534	20362.8
130.08629	1472.0
131.07091	6525.0
131.08556	21883.3
132.08926	989.1
132.10205	5562.8
133.08574	3338.0
133.10123	40087.2
134.02722	891.8
134.1048	3881.3
135.08061	6057.2
135.11694	42162.5
136.02287	3462.3
136.07579	1365.9
136.12045	5298.4
137.05931	2731.8
137.09615	5420.4
137.1326	4278.1
138.09109	3148.3
139.05055	4052.7
139.07645	988.8
139.11203	3989.8
140.07043	7437.1
141.01021	1719.6
141.07011	759.2
141.09105	26517.2
142.09468	1005.3
143.08533	12295.9
143.10669	16046.9
144.04453	4164.6
144.08038	1516.3
145.1012	49022.9
146.02687	11867.5
146.05963	1222.4
146.10492	5505.3
147.11685	45216.4
148.07549	1124.2
148.12051	5815.2
149.09589	6642.2
149.13264	28894.5
150.09116	4570.6
150.13582	4814.0
151.07527	3294.3
151.08612	1338.5
151.11212	6203.5
153.05424	1299.8
153.09097	1734.2
155.08525	5995.1
155.10596	1032.8
156.0773	9733.0
156.08997	1275.1
157.08734	1966.1
157.10107	27055.6
158.0815	8960.5
158.10501	3438.0
159.08121	1198.1
159.10194	22254.6
159.11699	41804.5
160.10745	1024.4
160.11949	5733.6
161.09639	6402.5
161.13249	36873.3
162.09164	4758.3
162.13567	6839.2
163.11157	9694.2
163.14803	13337.4
164.15149	1760.3
165.09157	1704.5
165.12743	4481.4
166.08597	9607.2
167.07057	5449.5
167.08348	997.5
167.10692	1405.1
167.14349	983.2
168.10205	15684.0
169.10114	10384.1
170.10489	1653.8
171.11679	26682.4
172.12035	1929.6
173.09703	2750.1
173.11751	1506.5
173.13248	30237.6
174.13612	5172.5
175.11166	9696.6
175.14819	24528.6
176.15157	3470.4
177.09151	1723.7
177.12746	10869.7
177.16377	4899.8
179.14305	3195.0
180.1019	20547.4
181.08713	1049.0
181.1033	4806.0
181.12274	3732.1
183.11713	12219.5
185.0959	989.4
185.13261	26207.5
186.1366	3364.2
187.11192	3847.3
187.14835	28252.3
188.15207	3530.0
189.08994	1059.3
189.12753	8014.3
189.16379	14184.0
190.16637	2765.8
191.1066	1072.2
191.14333	6133.3
192.06647	1327.4
192.10158	1334.4
193.12218	1712.8
193.15875	1383.3
195.11717	7660.1
195.13676	1524.6
197.13258	17996.0
198.13611	3925.1
199.14827	29180.6
200.1523	5059.9
201.12755	3509.0
201.16374	32643.7
202.16705	5499.6
203.14317	6034.7
203.17979	9619.8
204.1057	828.1
204.14639	929.3
205.1588	4715.8
206.08243	3375.4
207.13789	3384.3
209.13307	7140.0
210.13469	1018.9
211.12988	1684.3
211.14819	25661.2
212.1515	4062.1
213.13011	1607.1
213.1638	34439.2
214.16756	5525.0
215.14343	4925.0
215.17944	26916.1
216.1832	5405.3
217.1586	9234.5
217.19476	1909.7
218.16197	1255.2
219.13832	1906.3
219.17471	3912.1
221.13417	1471.0
221.15375	3735.0
223.14906	6603.8
224.12863	1192.1
224.15163	1162.4
225.1266	1157.5
225.16376	19423.8
226.16772	4111.1
227.14474	1558.5
227.17926	25803.4
228.10474	3147.4
228.146	1278.8
228.18167	6011.6
229.15857	13342.7
229.19388	9033.3
230.162	1382.1
230.19832	1596.1
231.1747	11269.7
233.15335	1753.6
233.19044	950.1
235.10913	957.5
235.16924	1767.6
237.16389	4016.0
237.18494	1092.1
238.14372	1610.0
239.14462	997.9
239.17958	17078.0
240.18282	3252.5
241.19514	14090.4
242.19844	3999.0
243.14925	17994.4
243.17419	5560.4
243.21065	6323.1
244.14406	3507.7
245.19037	6343.2
247.16898	3600.9
249.16365	2943.8
249.18633	1826.3
250.14424	861.8
251.17969	20664.4
252.18402	4936.6
253.19502	57008.2
254.19878	15137.5
255.17857	1337.4
255.21036	21142.9
256.21375	5935.7
257.19016	7557.4
257.22565	1937.6
259.17102	1483.3
259.20551	4468.9
261.18546	1896.3
263.17883	1295.7
265.19647	7193.5
266.10367	1089.0
267.17075	2493.0
267.2113	8450.1
268.21545	1221.5
269.19006	15690.9
269.22137	1649.8
270.15048	978.6
270.19394	1854.5
270.23001	1138.6
271.20547	22111.8
271.23376	821.7
272.20813	5616.9
273.15924	1427.6
273.18701	1523.7
273.22003	6251.7
275.17474	2001.4
275.20087	1234.8
279.20886	6725.1
280.21695	1147.4
281.12769	3142.3
281.22629	23466.4
282.23016	4609.4
283.20578	3809.5
283.242	9621.8
284.24573	3215.5
285.15918	4322.8
285.18808	1290.2
285.22263	3156.4
285.25574	1296.3
286.15256	1352.7
286.18716	993.2
287.14001	1415.1
287.2009	12498.9
288.20334	1665.8
289.12161	1007.5
289.15317	1639.1
289.21661	6399.2
290.21942	1080.3
293.18466	2553.0
293.21634	4100.1
295.21082	1617.1
295.24225	11913.7
297.22137	9244.0
297.2579	5609.7
298.22537	1192.0
299.20374	1592.4
299.23718	8017.7
301.1532	1960.1
301.21585	3301.9
301.25308	3825.2
302.15991	1665.9
303.16852	6350.3
303.23291	1829.7
304.16519	13962.6
305.17294	1239.9
305.22354	4091.9
307.24377	6177.6
308.10562	4538.2
308.14691	1475.7
308.24463	1270.3
309.12387	14053.0
309.15634	2425.1
309.25458	6354.3
311.23718	1978.3
311.27164	991.6
313.21854	1119.6
313.25183	1590.9
314.13959	5029.4
315.23151	4680.7
316.16354	1535.5
317.24744	1145.5
319.23779	1803.5
321.25766	26501.7
322.26154	5471.5
323.23657	4622.0
323.27289	4692.0
325.2511	9208.6
326.25629	1051.3
327.23141	1158.0
327.26654	1329.1
331.16544	17821.2
332.16849	3765.7
337.25317	3774.3
338.25757	1490.3
339.22906	1876.5
339.26819	37828.5
340.2724	10215.4
341.24692	3308.2
341.28461	1471.7
343.26263	5626.7
345.17825	843.2
349.28912	1984.4
351.30533	1154.5
355.26297	4865.5
356.26855	1734.4
357.27878	4525.0
361.28909	14484.9
362.29318	3866.0
367.2988	5589.0
368.30249	4002.5
369.31699	1712.3
379.26443	2332.8
379.30005	56711.7
380.30261	14152.1
385.31055	1597.7
396.29654	6957.8
397.31058	120643.2
398.23599	1197.8
398.31424	32507.0
411.22171	5507.7
414.18295	1138.1
414.23422	4823.1
414.30237	52609.9
415.32141	128001.0
416.19699	1405.1
416.24414	1563.1
416.26355	1030.6
416.32416	33038.2
432.18753	1592.8
432.23602	11263.8
432.3176	24895.4
433.21786	46043.7
433.25998	36899.8
433.3298	48553.4
434.21228	14558.2
434.26144	13595.5
434.33279	13247.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GY
PEPMASS=433.332574
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 54.0483; sirius atomic difference: 4C, 6H); spectral match to CCMSLIB00005465500, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GY
SCANS=1100
ADDUCT=[M+H]+
EXACTMASS=432.325273518372
FORMULA=N/A
SPLASH=splash10-0f7k-3963200000-7d1a300e3dea2ca11962
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.37507	696.2
55.01886	736.9
55.05502	12535.8
57.0344	818.4
57.07063	3595.5
57.15441	631.2
59.04992	4589.6
61.01117	697.0
62.06103	884.2
65.06775	690.1
66.23013	684.9
67.05489	13294.3
69.03414	3701.9
69.07059	13684.2
70.06588	1688.7
71.0499	4582.7
71.08627	1532.9
71.85026	781.1
72.08144	4189.7
76.04005	2684.6
79.05463	7655.8
81.03407	1819.2
81.06558	1151.3
81.07043	36622.7
82.07403	1508.5
83.04975	5328.8
83.08607	17675.8
84.08135	4778.7
84.08916	1002.8
85.02901	1141.8
85.06532	23927.2
86.06857	1157.0
86.09704	7582.2
87.04465	5927.7
89.06013	3102.0
90.54286	748.7
91.05475	4911.9
91.72129	707.5
93.07039	16980.1
95.04949	1781.6
95.0797	934.8
95.08596	38390.9
96.08939	3148.9
97.06532	6585.5
97.10182	5309.0
99.04434	1114.4
99.08094	10818.0
100.02188	828.6
101.0602	4275.6
105.07014	13594.3
106.07325	1053.1
107.04928	1670.2
107.08585	22967.3
108.08132	3051.5
108.08909	1472.0
109.06496	4036.2
109.10152	31552.6
110.07133	1234.9
110.10484	5400.3
111.08069	4639.1
111.11706	1519.0
112.08434	872.6
113.06002	3282.7
113.0966	5600.5
115.05445	766.0
115.07555	4978.0
116.0211	669.1
116.07097	1754.6
117.06986	1435.2
118.08636	3021.4
119.08568	15278.0
120.08115	3729.9
120.08909	2350.3
121.06498	4399.1
121.10142	21062.1
122.1046	2720.1
123.08089	4423.3
123.11696	11953.4
124.07616	2712.4
125.09622	11673.7
126.09158	10844.9
127.07513	1352.0
127.11201	6418.8
128.10686	832.2
129.07005	1343.9
129.09129	4573.8
130.06544	2563.6
130.08629	963.9
131.0706	2756.9
131.0856	11743.7
132.08968	1135.0
132.10211	3528.4
133.06502	1714.4
133.08633	1083.9
133.10123	18043.5
134.10466	3539.6
135.08058	3702.5
135.11693	16702.7
136.07603	1188.3
136.12042	1525.4
137.05977	5079.0
137.09627	3336.1
137.13246	4565.7
138.05466	952.7
138.09157	1205.4
139.11168	3542.5
141.01082	1009.5
141.09087	6695.2
143.08554	11124.3
143.10674	10940.5
144.08954	885.4
145.10114	25058.1
146.02696	6604.9
146.06024	1194.6
146.1051	3239.0
147.08023	1243.8
147.11687	18681.8
148.07506	868.5
148.12038	2744.1
149.09615	5307.1
149.13255	11441.6
150.09158	2868.3
150.13647	1380.0
151.07558	3320.2
151.11198	3425.9
153.09088	803.7
153.12743	1165.1
155.08597	4207.2
155.10757	1103.6
156.07715	4229.8
157.1011	11373.9
158.10477	1464.2
159.0804	798.3
159.10194	5963.0
159.11697	24602.4
160.12045	3364.0
161.09607	4351.0
161.13239	15751.5
162.09195	1095.1
162.13626	3209.5
163.0753	1586.5
163.11195	4580.7
163.14772	6300.6
165.09157	3148.2
165.12759	4009.5
166.08643	4634.3
167.08784	834.7
167.10654	1389.4
168.10188	9677.8
169.10109	16943.2
170.10518	1771.6
171.1169	17712.9
172.12059	2715.8
173.0813	4327.3
173.09502	1688.9
173.13261	15037.3
174.08395	791.3
174.13625	3032.3
175.11215	3840.4
175.14828	10431.9
176.15192	1798.0
177.09042	1184.8
177.12766	3466.2
177.16394	2901.1
179.10503	882.0
179.14301	1507.3
180.10165	6859.2
181.10185	1430.9
181.12202	1077.5
183.10126	1054.0
183.11702	10741.7
184.12067	1022.0
185.09557	941.6
185.13261	10870.3
186.13641	1482.1
187.11232	3282.0
187.14806	11343.8
188.1514	1820.9
189.12688	2586.2
189.16428	5421.3
190.16733	1362.3
191.06851	865.3
191.10658	3576.6
191.14276	3325.9
193.04906	740.4
193.08435	735.5
193.10121	776.5
194.11769	3137.5
195.11722	5259.5
195.13582	1090.5
196.11942	768.8
197.13264	14929.4
198.13684	1501.4
199.1113	1603.6
199.14819	15541.1
200.15192	3182.6
201.0912	1079.3
201.12721	2894.1
201.16391	15953.0
202.16748	3121.0
203.10785	1150.5
203.14296	3649.0
203.17981	6591.6
204.18222	858.0
205.12288	1523.0
205.15967	1715.8
207.1179	990.7
209.13298	8456.1
209.15144	1047.5
210.13632	1401.9
211.14832	20246.0
212.15303	1585.7
213.09109	907.6
213.12831	756.6
213.16385	15179.5
214.16725	3844.7
215.14372	2734.2
215.17923	11491.3
216.18336	1705.8
217.1588	3153.4
217.19554	847.0
219.13821	1464.6
219.17522	1051.5
223.14862	8265.8
224.15303	1175.9
225.13043	845.8
225.16402	12212.8
227.14511	1113.2
227.179	11983.1
228.10732	1152.9
228.18309	1066.1
229.15788	6338.2
229.19499	4348.9
231.17488	4352.0
233.15413	1522.1
233.1899	788.5
235.14714	817.3
235.16902	1372.1
237.16411	3751.7
239.17903	7479.6
241.12328	804.3
241.15805	1535.4
241.19469	8767.9
242.1981	1383.3
243.17447	1737.4
243.21054	2870.5
244.21425	895.8
245.19017	1165.6
247.1696	1575.2
249.16383	3886.9
249.18608	928.7
251.17953	44495.2
251.20538	1587.3
252.18292	9574.7
253.13405	1708.9
253.19482	30257.1
254.19904	8649.0
255.17587	1053.1
255.21057	13355.2
256.21362	3046.8
257.19028	2736.7
257.22641	1748.5
258.22882	1292.2
259.20624	1161.9
261.18442	889.0
263.1792	3961.6
265.19666	5633.4
266.19943	882.4
267.17172	1214.4
267.21176	5057.5
268.21539	931.8
269.19037	19128.7
269.22333	2318.2
270.19345	2906.4
271.20563	19534.9
272.20932	3759.7
273.15851	1297.3
273.22009	1480.8
274.14343	1749.5
277.19339	1150.7
279.20929	12800.3
280.21512	3542.1
281.1936	1154.9
281.22668	8189.3
282.2309	3129.2
283.20416	3395.5
283.24225	4631.8
284.24655	1162.3
285.18655	1590.0
285.22116	1790.2
285.25766	1187.9
287.05569	3473.9
287.13834	8237.4
287.20071	14980.2
288.20435	3331.0
289.15442	1449.6
289.18347	1362.2
289.21649	3298.8
291.17529	996.3
291.20834	2022.3
293.18478	2651.1
293.22583	4534.7
294.23132	909.7
295.20856	1277.5
295.24179	6601.6
297.22128	17026.4
297.25522	2187.4
298.22467	2730.0
299.23795	5070.0
301.1535	2868.4
301.21851	845.6
303.23294	1539.8
305.15155	5693.9
305.22629	5424.8
307.14017	866.6
307.20175	2911.2
307.2413	3848.9
309.12344	5284.4
309.15421	1828.6
309.25757	1325.7
310.13028	1701.8
311.23727	5928.9
315.23337	1626.6
317.24643	956.4
319.24271	4476.2
321.25861	7220.1
322.26187	1269.8
323.23743	6411.0
324.24063	1087.9
325.25323	1397.7
335.27371	1117.3
337.25272	3303.3
339.26755	8253.7
340.2717	1486.6
341.24429	1135.7
346.19165	1126.0
349.2886	5506.2
351.26782	1591.8
353.28391	1404.3
355.26422	1411.7
357.28	1043.5
361.24841	1338.0
361.28903	21990.4
362.29239	6762.9
367.2998	3948.0
370.24454	1206.7
374.18982	1032.0
379.30029	64313.0
379.34955	1293.7
380.30429	19192.4
385.31046	5137.9
397.31143	68751.9
398.31522	14722.7
414.22757	1534.8
414.30798	9264.5
415.23938	1466.2
415.3233	49184.1
416.32565	13881.7
432.23965	6508.1
432.32043	13554.9
433.20847	42240.5
433.26144	21151.4
433.3302	14572.9
434.20703	9590.1
434.26462	1599.4
434.33353	3235.9
435.23624	5690.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002GZ
PEPMASS=433.332846
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 54.0485; sirius atomic difference: 4C, 6H); spectral match to CCMSLIB00005465500, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002GZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002GZ
SCANS=1101
ADDUCT=[M+H]+
EXACTMASS=432.325546045299
FORMULA=N/A
SPLASH=splash10-01qa-3953200000-f0374a192b3772b9bc39
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05505	13783.8
56.05024	1799.9
57.03424	1128.8
57.07056	4800.4
57.95615	986.1
61.79537	898.2
62.0608	14077.1
67.05485	22788.4
69.0341	1269.2
69.07053	13560.1
69.56494	1766.8
69.569	6463.7
70.06573	3619.3
71.04974	5227.1
71.08601	1202.7
72.08135	3757.0
76.03582	1304.7
76.03987	29489.3
79.05468	8279.0
81.03386	1176.4
81.06542	1030.6
81.07041	59489.1
81.0742	1193.0
82.07391	3269.1
83.04959	8674.0
83.08596	21861.1
84.08121	5869.9
84.08938	1581.3
85.02884	1246.4
85.06538	12265.4
86.09691	6083.2
88.022	43209.6
88.02755	1109.8
90.01752	1137.9
91.05466	6573.0
93.07034	19908.8
95.04953	1831.6
95.07977	1138.7
95.08595	46844.2
95.091	885.2
96.0893	3872.1
96.63653	1107.3
97.06512	6738.9
97.10152	7041.1
98.06087	1430.8
98.09652	1890.2
99.04416	968.3
99.08076	8687.9
101.05999	13588.5
102.0553	3736.0
105.07014	16679.3
106.07357	1035.4
107.04932	3605.6
107.08585	35575.4
108.08093	3355.8
108.08891	1571.1
109.06465	4999.6
109.10146	81685.6
109.10787	1812.8
110.07139	3181.4
110.1046	7208.9
111.0808	4325.2
111.11711	3458.1
112.07588	896.5
113.06027	855.1
113.09634	4121.1
114.05507	966.2
115.07559	3461.1
116.07111	1665.1
117.07024	6155.6
118.08654	1326.1
119.08562	23718.8
120.08082	8277.0
120.08891	2889.6
121.06461	1583.3
121.10135	30447.1
122.10437	3093.9
123.08056	3773.8
123.11702	12915.7
124.0754	3242.6
124.12044	938.8
125.0595	1097.4
125.09621	11469.8
126.09131	17263.6
126.09953	1227.5
127.03941	908.1
127.09464	1127.3
127.11185	14218.2
128.10661	1880.8
128.11559	1240.1
129.07008	6979.7
129.09119	1246.4
131.07056	897.6
131.08556	16412.5
132.08875	929.5
133.06458	3509.6
133.10123	22318.3
134.02708	127948.3
134.03519	1666.5
134.10497	1302.5
135.02992	5239.1
135.0806	7366.8
135.11679	24705.4
136.02303	4763.4
136.07486	1022.4
136.09668	1793.5
136.12033	1594.8
137.05951	1266.7
137.09593	4758.9
137.13226	4526.5
138.09111	1049.0
139.1118	3361.6
141.09091	5136.5
142.93852	1415.4
143.08551	17438.6
143.10663	1723.4
144.09108	1148.4
144.10222	4517.8
145.10117	57254.4
145.11292	1308.8
146.10463	6405.8
147.08018	3365.3
147.11688	34296.1
148.12003	4780.0
149.09628	6280.9
149.13239	20743.4
150.09047	1174.0
150.13564	1126.7
151.07529	1501.9
151.11189	1612.5
155.08553	6037.7
156.07669	1666.0
157.0874	1675.6
157.1011	18265.8
157.1225	1788.7
158.08109	12999.6
158.10458	1636.4
159.08037	1902.0
159.11671	34629.3
160.11993	4283.9
161.09529	5545.3
161.1326	22927.6
162.09125	10784.4
162.13583	1318.3
163.07494	1458.8
163.11189	7362.7
163.14816	7104.4
164.07068	1792.9
164.15196	1154.0
165.09032	1440.2
165.12721	3596.5
166.08611	5012.0
167.08542	790.1
167.14284	1028.9
168.10187	10747.7
169.10112	28222.7
170.10497	3471.3
171.11682	26114.2
172.09644	1871.2
172.12004	3250.6
173.09674	1561.6
173.13266	19972.0
174.13589	1956.8
175.07489	951.2
175.11143	7203.0
175.14821	14538.7
177.09244	1026.9
177.11346	858.7
177.12718	5807.6
177.16354	3367.9
178.13109	955.0
179.14426	796.0
180.10127	9761.0
181.10176	3830.7
181.12103	1178.9
181.57832	758.7
183.11667	15950.8
184.12059	1488.0
185.09721	1058.3
185.13251	17332.7
186.13608	1376.6
187.11183	3418.3
187.14804	12507.0
188.15128	1389.5
189.12726	4837.9
189.16397	7984.1
190.16621	948.5
191.10666	933.7
191.14304	5445.2
195.11728	6312.6
197.13232	23085.5
198.13477	1531.9
199.14813	20176.8
200.15131	3431.8
201.12743	3169.7
201.16367	27942.9
202.16757	3571.4
203.11026	938.9
203.14301	5780.8
203.17967	6196.4
205.15845	3914.3
207.13751	1251.0
207.17476	1092.2
208.06126	1517.7
209.13261	13847.6
210.13612	1623.2
211.14812	35610.1
211.16554	744.5
211.16872	871.4
212.12964	1495.9
212.15117	7368.8
213.12843	2970.5
213.16371	51807.8
214.1671	7714.9
215.14317	8810.4
215.17915	21981.3
216.18251	1470.4
217.15877	11578.8
217.19347	2438.0
219.13809	1276.5
219.17439	1267.4
221.15407	1126.3
223.14841	9659.8
224.12878	1043.6
224.15155	1132.0
225.13033	1015.8
225.16345	23970.9
226.16736	3991.8
227.14281	1661.7
227.17915	16258.6
228.1824	1679.3
229.15889	10810.8
229.19415	7176.4
230.16125	4540.9
231.1373	1012.4
231.17447	20082.9
232.17657	3004.2
235.16895	11568.0
236.17242	1293.6
237.1638	7269.4
239.1794	13975.9
240.18198	4722.7
241.15752	3188.3
241.19463	17623.8
242.19876	1432.7
243.17424	10490.8
243.21028	7035.7
244.17738	1059.1
245.18948	1780.0
247.16791	1504.6
249.16377	3998.8
251.11902	965.1
251.17929	42179.1
251.20506	1634.9
252.15825	4124.9
252.1835	12033.0
253.13249	1586.7
253.1951	30365.3
254.19853	7520.6
255.17427	3148.4
255.21007	6717.5
256.21375	1149.0
257.18942	6576.2
257.22647	1427.4
258.19406	1954.1
259.20517	4619.3
261.18542	1203.9
263.17838	1272.0
264.15979	1206.0
265.1958	6691.6
266.1738	1332.5
267.17465	1037.2
267.21057	5322.2
268.21396	1609.2
269.18982	14948.6
269.22076	1478.6
270.19449	3914.1
271.20544	16338.5
272.20834	4551.4
273.18497	1396.0
273.22006	1794.4
274.22345	893.5
275.12524	866.1
275.17438	6854.5
275.20105	1179.2
277.19391	1412.7
278.17444	1666.2
279.20941	12028.2
280.1889	1032.6
280.21661	3128.4
281.15482	1006.4
281.22638	8102.7
283.20474	4071.0
283.24158	4066.4
285.22131	4489.3
286.22482	1512.5
287.20062	8259.0
289.21661	5592.8
290.21368	889.6
292.19101	1296.6
293.18695	1052.8
293.22552	4034.1
295.20541	1504.0
295.24103	1466.2
296.24377	1106.1
297.22128	22803.5
297.25458	1902.2
298.22412	5052.0
299.23642	4386.5
301.15372	941.0
303.16907	1951.7
303.23169	859.2
304.19003	1027.8
305.22479	4076.0
307.24146	3132.0
308.11145	1307.4
308.18387	1425.9
309.12241	17069.2
309.15503	1219.7
309.2576	11535.0
311.23816	5582.3
311.2702	1156.9
315.23227	13116.3
316.23492	3416.8
317.24786	1284.2
318.2067	3705.1
319.24118	4289.6
321.25757	16574.7
322.2616	5451.7
323.23703	5429.3
324.2399	1202.8
325.25052	4337.9
329.24576	3328.7
330.25055	918.3
337.25333	6301.8
339.22983	1429.7
339.26825	27387.8
340.27173	6574.7
341.24551	1533.2
341.28265	1317.9
344.25882	1937.9
351.26736	1523.4
351.30634	1129.5
355.26376	7468.1
357.27979	1133.0
361.28961	17632.3
362.28986	5028.8
367.29813	1099.1
370.23434	981.8
373.27304	1218.2
378.28186	1517.2
379.29987	84882.3
379.34964	1379.5
380.30276	21828.4
385.3093	1143.0
386.27841	1853.3
387.30017	3455.4
396.30133	5686.8
397.31033	134320.6
398.2341	1601.7
398.31332	38969.7
406.21194	1358.1
414.22308	1271.0
414.30084	76276.8
415.20218	1360.9
415.31958	56596.4
416.19867	1401.5
416.24597	1570.9
416.32559	14893.3
432.23447	13223.1
432.32266	10298.0
433.21774	23105.8
433.25943	18257.2
433.32758	31411.8
433.45529	1054.1
434.20602	4277.5
434.25482	14256.7
434.32773	47841.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002H0
PEPMASS=434.207886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[2 Conflicting Annotations, See Library] Candidate bile acid C23_dihydroxy (delta mass 54.9236; buddy atomic difference: 2C, -11H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002H0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002H0
SCANS=1102
ADDUCT=[M+H]+
EXACTMASS=433.200585742188
FORMULA=N/A
SPLASH=splash10-0kaa-3975400000-f9c9da3d47ba9d734dd9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01865	1071.0
55.055	19168.5
57.03426	1790.5
57.0705	4228.6
59.04985	3229.7
67.05207	839.0
67.05492	13242.6
69.034	3256.0
69.07046	16265.5
70.06565	5164.9
70.07369	893.1
70.30947	3891.3
70.84762	806.4
71.04971	3003.3
71.08607	4723.7
72.0813	1065.7
75.3437	762.0
76.03976	1358.2
79.05094	825.5
79.05477	11014.5
81.03402	1714.5
81.07043	35218.0
82.06549	1153.7
82.07333	842.6
83.04945	4728.0
83.08138	1118.9
83.08603	27804.2
83.09087	918.8
84.08122	12189.9
84.08896	1208.3
85.02843	845.5
85.06525	20543.1
86.09659	3443.8
87.04436	1871.7
89.05991	946.7
91.05445	6194.2
92.05824	806.5
93.06506	1284.4
93.07031	21495.9
94.06539	1358.6
95.04934	4545.8
95.08596	37904.8
96.08924	1821.4
96.79227	724.3
97.06506	12959.6
97.10166	5989.1
99.04435	1648.9
99.08095	12323.7
100.02151	757.3
101.06007	3894.2
105.07024	14451.5
107.04908	3471.7
107.08587	25340.1
108.08088	8055.9
108.0887	1745.3
109.06493	4219.4
109.10149	34408.3
110.05281	1141.2
110.06041	28979.3
110.07175	1098.8
110.10461	4038.8
111.04437	3547.6
111.06324	893.6
111.08042	4927.2
111.11693	1736.0
113.05969	3206.2
113.09649	7207.2
115.07553	4931.7
116.07081	1744.0
117.06989	1645.0
118.06483	1250.8
119.08566	17826.6
120.08056	4999.9
120.08831	1201.1
121.0649	5514.2
121.10133	20923.0
123.08036	4774.0
123.11707	10954.8
124.0392	935.5
124.07568	4763.6
124.1206	841.4
125.05958	1628.5
125.0962	13458.9
126.08267	1280.9
126.09155	30496.0
126.10054	1668.4
127.03896	1092.2
127.075	1069.0
127.0952	986.6
127.11192	5854.2
128.07051	1446.7
129.06964	2741.7
129.09029	942.3
130.06505	9694.0
130.08665	1070.2
131.04999	787.7
131.07027	1083.6
131.08551	11552.4
133.06453	1729.3
133.1013	19600.1
134.05984	921.8
134.10455	1146.0
135.08064	5648.8
135.11696	16645.7
136.07584	17625.4
136.12068	875.1
137.05943	1834.5
137.07901	920.3
137.0959	3649.7
137.13203	3404.1
138.09134	1582.4
139.04996	1003.9
139.07524	1883.4
139.08624	1012.0
139.11134	1822.4
141.06976	845.2
141.09045	4228.8
143.08569	13136.4
143.10641	7013.4
144.04465	6014.8
144.08028	6618.4
145.06435	1051.8
145.10109	30007.0
146.02725	1458.3
146.06006	1170.9
146.10471	2790.6
147.08092	2583.8
147.11694	19165.7
148.07555	1912.3
148.12045	909.9
149.09605	6493.2
149.13275	13253.7
150.09119	4111.7
150.13553	1092.7
151.07486	1695.8
151.11168	3937.4
152.07037	3382.7
153.0907	1015.8
154.08585	1833.7
155.07036	1808.6
155.08516	5106.9
156.07803	5281.8
157.10114	13545.3
158.10469	1237.4
159.07956	3659.3
159.10303	1454.8
159.11671	22334.1
160.12003	1404.5
161.09573	5431.1
161.13242	17626.7
162.08951	1107.6
163.07425	904.4
163.1114	5159.6
163.14766	4968.4
164.07085	1386.0
164.15157	935.4
165.09073	3895.2
165.12714	4044.4
166.08572	7638.2
167.10654	1645.8
168.10205	18282.7
169.10117	20068.1
169.12181	959.8
170.10661	852.8
171.11674	19174.3
172.1203	1439.6
173.09583	4428.8
173.13246	14462.4
174.13631	1340.9
175.07489	867.0
175.11166	6115.9
175.14819	8553.1
176.15062	979.1
177.09071	1533.1
177.12692	3504.1
177.16376	939.0
178.08635	1020.5
179.06892	1291.4
179.08401	1154.1
179.10599	1222.6
179.14317	1779.1
180.08032	18353.0
180.10144	16117.7
181.08423	3831.6
181.10249	5295.7
181.11969	937.7
183.09213	1022.9
183.11678	12747.5
184.12007	1047.7
185.09561	1230.1
185.13251	13132.5
187.11119	3835.8
187.14818	11470.5
188.15184	1040.5
189.09016	1384.5
189.12714	4317.4
189.16356	5868.9
191.10538	1775.9
191.14235	3491.6
192.10229	1112.9
193.1219	1406.0
194.11633	863.4
195.11729	6899.2
197.10857	12960.6
197.13278	15890.2
199.11119	3791.7
199.14828	15608.9
200.15303	1081.4
201.0905	1056.9
201.12709	5151.9
201.16386	12802.0
202.16563	1467.5
203.10599	1975.0
203.14218	5333.9
203.17908	4952.3
205.08426	1417.7
205.12079	1040.5
205.15709	1349.2
206.08035	1093.1
207.1167	1838.9
207.13651	1761.2
208.11147	8952.3
209.1162	2921.6
209.13257	6855.9
209.15282	2557.8
210.12746	4458.3
211.11263	977.8
211.1319	962.8
211.14795	11249.5
212.1514	2965.1
213.12654	1863.3
213.16367	16651.1
214.16615	1493.6
215.14276	4934.5
215.17877	8004.0
216.1015	5186.9
216.18279	1144.5
217.12045	1006.9
217.15802	3658.7
217.19449	1440.1
219.1371	1419.9
219.17418	3062.6
221.1321	1042.6
221.15234	958.9
222.13397	1100.0
223.14854	8112.5
225.1026	15705.7
225.13777	3901.3
225.16296	12066.8
226.10381	1225.3
226.12314	1184.2
226.16771	1274.9
227.12444	1685.3
227.14395	1767.6
227.1796	9506.1
229.13284	11521.8
229.15822	5452.4
229.19438	3871.6
230.13632	1171.0
230.19933	868.2
231.17371	4702.7
233.15195	2950.7
235.1687	1364.9
236.10675	1595.0
237.1277	1218.5
237.16614	5615.9
237.18369	1176.3
239.14185	1826.4
239.17953	8343.8
240.18254	1270.9
241.15767	1558.6
241.1946	6368.9
243.1497	2499.4
243.17307	2238.3
243.211	1552.7
244.17848	1076.2
245.13057	6395.6
245.15363	1079.3
245.1884	1653.2
247.168	3044.1
249.10495	921.4
249.16295	3355.3
249.18538	1092.2
250.16692	987.9
251.11699	3078.2
251.1413	1141.3
251.17949	43339.4
251.20515	1910.5
252.18324	8331.9
253.1337	82445.0
253.15892	3402.1
253.19458	30174.2
254.13783	12731.9
254.19733	6076.8
255.17632	1239.7
255.20984	9248.2
257.12738	4701.8
257.15222	1260.1
257.19019	2672.8
257.22095	789.4
259.16901	2887.1
261.12283	1552.2
261.18616	1267.7
263.11774	11713.6
263.17905	1373.6
264.12216	1505.6
265.19608	6450.4
266.19644	1365.0
267.11771	1828.5
267.17371	1695.1
267.21024	4188.9
269.19028	20602.6
269.21912	1943.0
270.19211	3942.7
271.14487	10444.8
271.17123	1896.6
271.20526	18300.7
272.20831	3993.8
273.18466	1908.8
273.22003	1514.2
274.11237	994.2
274.1463	940.8
275.12079	1237.0
277.19446	1096.0
279.20969	13119.2
280.21292	1943.8
281.12839	6576.0
281.22638	9908.7
282.18579	1027.7
283.20627	1624.0
283.24084	4702.8
285.18542	1366.6
287.11227	2956.9
287.14212	15719.7
287.20132	13217.3
288.14203	1174.5
288.20282	3193.5
289.15497	16000.2
289.21393	1861.8
290.16049	1470.5
291.14667	10346.2
292.12119	1874.5
292.15244	1884.1
293.18628	4590.8
293.22446	3676.5
295.24103	5028.7
296.11581	1604.1
297.18927	1098.1
297.22183	12673.3
298.22321	1839.4
299.20044	1228.3
299.23572	4169.4
300.23993	883.8
301.12906	1287.5
303.16785	1154.4
303.22958	1679.1
305.14777	16635.0
305.22479	4420.4
306.15158	3467.8
307.20181	1083.6
307.24231	3130.2
309.12216	16184.6
309.15833	9441.1
309.25534	1022.5
310.12811	7880.8
311.23624	4204.8
312.23996	1533.5
313.21567	1032.1
313.25134	1386.3
314.1398	1082.4
315.14893	1346.4
315.22992	1184.0
316.15704	5475.0
317.1514	8153.6
317.24747	1862.5
317.65381	1085.2
318.15588	1104.3
319.19189	1653.8
319.2395	4189.9
320.24533	1222.4
321.25714	1543.7
322.25943	1833.5
323.23672	5123.2
323.2709	1252.4
324.23859	1234.3
325.2525	3321.2
326.15543	3269.1
329.16486	39923.3
330.16724	9536.0
331.164	1411.2
332.17719	1819.1
333.1539	1004.7
337.25119	3840.7
337.66446	1745.8
339.26794	3679.0
340.27072	3152.7
341.24561	1056.8
343.17877	3336.4
344.17572	1047.3
345.17926	1654.0
346.19141	47202.1
347.19324	10339.1
349.28784	3617.2
351.23016	1288.9
351.30356	1162.0
353.2467	1437.8
353.2843	1361.0
355.26239	1633.6
356.26416	924.6
357.15536	1431.5
361.19034	3726.0
361.28885	17215.2
362.29013	5332.9
363.16989	3366.9
363.23099	1442.6
363.30411	1672.1
364.17511	1017.5
367.29828	4657.8
371.17578	15370.1
372.16843	1272.8
372.21417	6594.3
372.72043	1014.0
373.20639	1780.7
374.18671	37439.1
375.18915	10082.1
375.2338	1051.4
375.2518	1076.8
379.224	1492.2
379.29993	49221.4
380.30359	17232.5
381.31183	3637.0
383.12537	3561.3
385.30774	3297.1
388.20206	48808.3
389.18478	27495.0
390.18762	7584.7
397.22919	1695.0
397.31204	43370.8
398.31345	13489.3
399.21066	1154.7
399.33032	5630.3
406.21255	116032.0
407.16592	1737.1
407.21597	29168.3
415.2037	1892.5
415.32376	30380.5
416.19708	36385.6
416.24481	2319.8
416.32648	9019.0
417.19467	9262.9
433.21313	78114.6
433.26514	10695.6
433.32794	17775.5
434.20743	63175.8
434.30704	1585.0
434.33234	3802.2
435.23239	95493.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002H1
PEPMASS=435.310188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 56.0259; sirius atomic difference: 3C, 4H, 1O; buddy atomic difference: 3C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002H1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002H1
SCANS=1103
ADDUCT=[M+H]+
EXACTMASS=434.30288785552
FORMULA=N/A
SPLASH=splash10-000i-4942100000-7516be3f4cc87b5cf547
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0531	797.9
55.05349	1733.9
55.05387	5471.0
55.05426	9533.3
55.05465	11148.7
55.05503	7524.7
55.05542	3632.3
55.05581	1406.4
55.0562	780.6
57.03194	479.8
57.03234	1572.4
57.03275	5894.7
57.03316	12752.6
57.03357	20178.7
57.03398	20676.8
57.03439	13085.7
57.0348	5898.8
57.03521	839.9
57.06903	492.0
57.06944	1701.8
57.06984	2751.6
57.07025	2832.9
57.07066	1918.8
57.07107	789.2
59.0486	1196.5
59.04902	1852.8
59.04945	2028.2
59.04988	1575.6
59.05032	798.3
63.62751	1093.3
63.62799	1848.7
63.62848	2141.3
63.62896	1758.3
63.62944	960.7
65.05988	984.8
65.06037	1624.6
65.06087	1979.5
65.06137	1801.9
65.06187	1162.5
67.05215	654.7
67.05267	2971.7
67.05319	10303.5
67.05371	19377.4
67.05423	27791.5
67.05475	24197.0
67.05527	14589.4
67.05579	5618.2
67.05631	1131.6
69.03104	326.7
69.03159	1411.8
69.03214	5678.5
69.03268	12515.7
69.03322	19886.9
69.03377	20746.1
69.03431	13522.0
69.03485	6537.5
69.0354	1402.9
69.06753	1259.3
69.06808	3516.3
69.06862	11788.5
69.06916	23714.8
69.06971	36125.1
69.07025	35014.0
69.07079	21979.3
69.07134	9855.7
69.07188	2253.9
69.07243	367.6
71.04442	20.8
71.04499	3455.9
71.04556	3664.7
71.04612	5408.6
71.04669	7326.5
71.04726	19078.1
71.04783	61287.2
71.04839	121171.3
71.04897	183144.7
71.04953	176258.2
71.05009	111209.5
71.05067	50781.0
71.05123	12540.8
71.0518	3023.6
71.05231	3129.0
71.05287	2431.1
71.05344	3399.9
71.05401	50.9
71.08412	739.9
71.08469	1950.6
71.08525	3174.9
71.08582	3432.7
71.08639	2588.7
71.08696	1339.0
73.0262	1311.4
73.02679	6144.0
73.02738	15413.6
73.02797	25518.2
73.02856	28872.2
73.02915	19879.8
73.02975	10272.3
73.03034	2801.4
73.03093	778.2
73.31226	822.5
73.31285	1492.8
73.31345	1798.6
73.31404	1535.3
73.31464	884.0
75.04162	676.1
75.04224	2152.9
75.04285	6783.3
75.04347	11021.9
75.04409	13004.0
75.0447	9461.5
75.04532	5126.4
75.04594	1140.2
76.49616	973.9
76.4968	1778.0
76.49743	2117.8
76.49807	1703.3
76.4987	836.6
79.0517	856.8
79.05237	3512.2
79.05303	7440.5
79.0537	11732.3
79.05437	13011.2
79.05503	9079.6
79.05569	4805.9
79.05637	1622.4
79.05703	647.1
79.23061	755.9
79.23128	1578.1
79.23195	2082.7
79.23262	1890.8
79.23328	1120.8
79.60374	993.1
79.60441	1562.7
79.60508	1774.9
79.60575	1556.7
79.60643	1079.5
81.03225	1206.5
81.03294	1864.3
81.03363	2032.7
81.03432	1608.3
81.03501	884.6
81.0662	3026.3
81.06689	4478.6
81.06758	13792.0
81.06828	46607.6
81.06897	90871.1
81.06966	135220.7
81.07035	125786.1
81.07104	78334.4
81.07174	34275.3
81.07243	8862.3
81.07312	3175.1
81.07376	3530.7
81.07446	2705.6
81.07514	2051.9
83.04581	661.8
83.04652	3342.2
83.04724	12702.1
83.04796	28925.7
83.04868	46636.4
83.04939	50900.8
83.05012	34472.5
83.05083	17716.2
83.05155	4704.6
83.05227	820.6
83.0825	921.0
83.08322	2896.8
83.08394	8885.2
83.08466	16729.2
83.08537	24164.6
83.08609	21960.7
83.08681	13470.0
83.08753	5535.0
83.08825	881.0
85.02303	1685.6
85.02377	4640.5
85.02451	6835.7
85.02526	11137.5
85.026	33876.6
85.02675	108535.3
85.02749	203182.8
85.02824	293021.8
85.02898	261228.8
85.02972	159929.8
85.03046	66520.5
85.0312	16312.4
85.03195	4367.6
85.03263	4528.3
85.03338	2642.8
85.03412	3394.4
85.03486	1153.9
85.06238	1410.4
85.06313	4510.0
85.06387	8272.8
85.06461	11355.7
85.06535	9196.5
85.0661	5244.3
85.06684	1917.4
85.06759	720.1
87.04088	1023.7
87.04165	2429.5
87.04242	7806.4
87.04319	14690.9
87.04395	21203.9
87.04472	19072.0
87.04549	11498.6
87.04626	4567.1
87.04704	552.8
91.05209	1082.4
91.05291	4923.5
91.05373	8851.9
91.05456	10620.3
91.05538	7758.6
91.05621	2972.2
91.05703	1106.6
93.06548	461.0
93.06633	1892.9
93.06718	7499.3
93.06804	25069.5
93.06889	46887.7
93.06974	67145.5
93.07059	58795.4
93.07144	35629.0
93.07229	14279.6
93.07314	3371.4
93.074	785.4
95.04508	542.3
95.04596	2098.7
95.04684	8533.2
95.04772	19094.1
95.0486	30537.8
95.04948	32348.9
95.05035	21361.5
95.05123	10639.0
95.05212	2575.3
95.08026	1001.5
95.08114	1719.0
95.08202	6320.9
95.08289	24372.2
95.08377	74543.8
95.08466	128367.8
95.08553	167773.2
95.08641	131415.8
95.08729	77152.6
95.08817	25971.8
95.08905	6609.9
95.08993	1809.6
95.09081	1540.1
97.02702	1128.3
97.02792	2019.9
97.02882	2309.1
97.02973	1746.6
97.03064	756.9
97.06138	548.9
97.06229	3824.0
97.06319	10757.0
97.0641	18219.6
97.06501	21675.7
97.06591	15551.5
97.06682	8439.5
97.06773	2465.6
97.06863	463.9
97.09764	639.0
97.09855	3327.9
97.09946	10399.2
97.10036	17885.8
97.10126	22100.6
97.10217	15994.0
97.10308	8589.5
97.10399	2222.3
97.1049	133.4
97.8166	855.9
97.81752	1624.2
97.81844	1971.6
97.81936	1668.2
97.82027	975.0
99.03967	57.0
99.04061	1836.9
99.04154	8385.6
99.04248	19148.5
99.04341	30859.5
99.04435	32985.9
99.04528	22057.8
99.04622	11150.9
99.04715	3207.6
99.04809	759.9
99.07713	556.2
99.07807	1716.4
99.079	3419.9
99.07994	4783.8
99.08088	4885.2
99.08181	3611.2
99.08275	1839.0
99.08368	656.7
101.05702	1026.9
101.05798	2550.0
101.05894	4271.5
101.05991	4865.1
101.06087	3856.0
101.06184	2059.4
101.0628	643.4
103.03727	1508.9
103.03826	2144.9
103.03925	2256.0
103.04025	1762.9
103.04124	964.2
105.06509	922.1
105.06611	3305.9
105.06713	12863.2
105.06815	30305.0
105.06918	49127.9
105.0702	54615.1
105.07121	37536.5
105.07224	19642.1
105.07326	5556.5
105.07428	1141.6
107.04617	735.1
107.04722	1890.2
107.04826	2855.2
107.04932	2937.0
107.05037	2114.7
107.05141	1009.3
107.07663	190.6
107.07768	1831.3
107.07874	2185.1
107.07979	3036.4
107.08083	3400.6
107.08189	9534.0
107.08294	33478.9
107.08398	69305.2
107.08504	107286.1
107.08609	106912.2
107.08714	68590.6
107.08819	32752.8
107.08924	8856.3
107.09029	2436.8
107.09135	1741.0
107.09239	888.2
109.06091	736.3
109.062	5806.3
109.06307	12937.9
109.06416	20278.6
109.06523	19236.3
109.06631	11967.3
109.0674	5266.8
109.06847	1486.2
109.09468	1638.9
109.09576	2998.7
109.09684	7795.7
109.09792	26893.9
109.09901	82523.5
109.10008	144849.1
109.10117	194302.8
109.10224	157326.4
109.10332	93212.1
109.10441	33379.9
109.10548	8315.3
109.10657	2177.2
109.10765	1981.2
109.10873	484.4
111.03909	425.1
111.0402	1882.6
111.04131	8459.1
111.04242	18387.0
111.04353	29005.9
111.04464	28907.3
111.04575	18261.1
111.04686	8411.6
111.04797	1961.1
111.04907	286.8
111.07688	892.0
111.078	4875.2
111.0791	9706.4
111.08022	14300.8
111.08132	12764.4
111.08244	7677.1
111.08354	3003.3
111.08466	489.0
111.11241	617.8
111.11353	1956.4
111.11464	6047.2
111.11575	10656.4
111.11686	14272.6
111.11797	11590.9
111.11908	6799.8
111.12019	2403.1
111.1213	895.3
113.05663	1356.0
113.05778	5860.7
113.05891	10474.4
113.06006	13137.0
113.0612	9784.7
113.06233	5539.5
113.06348	1667.3
113.06461	649.4
113.09312	1089.0
113.09426	1829.7
113.0954	2142.2
113.09654	1745.6
113.09768	884.4
115.07229	1141.6
115.07346	2230.1
115.07463	2935.3
115.0758	2794.8
115.07697	1914.2
115.07814	846.5
117.04976	980.3
117.05096	1742.9
117.05216	6248.5
117.05336	11042.7
117.05457	14467.3
117.05576	11318.9
117.05696	6523.3
117.05817	2125.6
117.05936	791.2
117.06657	1288.3
117.06777	2755.6
117.06898	4054.5
117.07018	4319.2
117.07137	3330.0
117.07258	1765.2
117.07378	577.8
119.07742	376.6
119.07865	1804.1
119.07988	2342.8
119.08112	8502.4
119.08234	32430.4
119.08358	71884.5
119.08481	114460.8
119.08604	120626.6
119.08727	80132.5
119.08851	40602.7
119.08974	11704.6
119.09097	3456.2
119.0922	2283.4
119.09344	1456.6
121.06096	1451.9
121.06223	5773.7
121.06348	10299.0
121.06475	13646.4
121.06601	10754.7
121.06728	6315.4
121.06854	2039.1
121.0698	963.2
121.095	1082.4
121.09626	5971.3
121.09753	25229.9
121.09879	68828.1
121.10005	115775.0
121.10132	140810.9
121.10258	103672.8
121.10384	58534.1
121.10511	18869.7
121.10637	5385.0
121.10764	1996.6
121.10889	973.1
123.07506	65.4
123.07635	1798.3
123.07764	7473.2
123.07894	14142.7
123.08024	20126.1
123.08154	16996.3
123.08282	9983.4
123.08412	3473.4
123.08542	502.7
123.11114	1245.2
123.11243	7180.3
123.11372	27387.1
123.11502	53398.7
123.11632	79207.7
123.11761	73164.1
123.11891	45757.8
123.1202	20530.4
123.1215	6024.3
123.1228	1939.7
123.12409	962.2
125.05621	1678.3
125.05753	5671.7
125.05885	9845.7
125.06018	11957.0
125.06151	8448.1
125.06284	4446.1
125.06416	1110.3
125.09055	423.6
125.09187	2733.3
125.0932	10406.8
125.09453	19188.7
125.09586	26513.9
125.09718	21824.5
125.0985	12915.8
125.09983	4738.8
125.10116	1391.9
127.03532	988.8
127.03668	2189.4
127.03803	3165.2
127.03939	3241.1
127.04075	2371.0
127.04211	1178.4
127.07198	1639.7
127.07334	3167.8
127.0747	4193.2
127.07606	3916.5
127.07742	2515.7
127.07877	990.6
127.10731	1387.6
127.10867	4004.4
127.11002	7659.8
127.11138	10976.1
127.11274	9681.8
127.11411	5930.0
127.11546	2071.6
127.11682	686.5
129.04781	1252.7
129.04921	5574.6
129.0506	24416.9
129.05199	68152.9
129.05338	114874.4
129.05476	141237.9
129.05615	104479.4
129.05754	59019.2
129.05893	19023.3
129.06032	5167.0
129.06172	1694.9
129.06311	330.3
129.06596	898.3
129.06735	2001.5
129.06874	3974.8
129.07013	5016.3
129.07153	3483.3
129.07292	1650.2
131.06604	1025.1
131.06746	2709.4
131.06889	4713.0
131.07031	8407.8
131.07173	6356.0
131.07315	2789.9
131.07458	1129.0
131.08005	725.3
131.08147	6631.2
131.08289	18200.3
131.0843	30858.7
131.08574	36262.7
131.08716	25625.0
131.08858	13923.5
131.09	4196.9
131.09143	1032.9
133.04739	1379.1
133.04886	2372.4
133.05031	2573.2
133.05177	1815.4
133.05322	742.4
133.09392	608.9
133.09537	2326.3
133.09683	9647.4
133.09828	30379.0
133.09975	52321.3
133.1012	67984.9
133.10266	52728.3
133.10411	30744.7
133.10556	10172.7
133.10703	2724.4
133.10847	650.4
135.07552	722.1
135.07701	4233.0
135.07849	9166.5
135.07999	14248.3
135.08147	13668.2
135.08296	8556.4
135.08446	3772.2
135.08594	1198.5
135.10826	1504.8
135.10974	1996.5
135.11124	6481.7
135.11273	24093.0
135.11421	59429.3
135.11571	97784.2
135.11719	112640.4
135.11868	79484.9
135.12018	43024.0
135.12166	12915.6
135.12315	3393.5
135.12463	1644.5
137.05606	1163.3
137.05757	2320.1
137.0591	3237.8
137.06062	3296.0
137.06215	2398.2
137.06366	1142.2
137.09105	1305.9
137.09258	3495.2
137.0941	7352.7
137.09563	11335.6
137.09714	10669.9
137.09866	6597.1
137.10019	2787.4
137.10172	772.2
137.12607	506.3
137.12758	2810.2
137.1291	10489.6
137.13063	19931.1
137.13216	28651.6
137.13367	24943.1
137.13519	15017.9
137.13672	5855.7
137.13824	1378.7
139.06952	879.3
139.07108	1833.3
139.07263	5338.4
139.07419	9134.4
139.07574	10281.2
139.0773	6810.6
139.07886	3189.3
139.0804	1055.9
139.10646	1022.3
139.10802	4958.3
139.10957	10167.4
139.11111	15272.3
139.11267	14307.0
139.11423	9118.5
139.11578	4332.2
139.11734	1256.2
142.40334	813.9
142.40495	1659.9
142.40656	2215.3
142.40817	2102.2
142.40977	1391.2
143.06467	145.8
143.06628	3151.9
143.0679	7325.2
143.06953	11723.4
143.07115	12055.8
143.07277	8232.5
143.0744	3789.6
143.07602	941.4
143.07932	462.9
143.08093	2801.3
143.08257	8299.2
143.08418	14231.8
143.0858	17629.8
143.08743	13109.0
143.08905	7299.5
143.09067	1842.1
145.0929	485.9
145.09456	2288.0
145.09621	12284.2
145.09787	39176.6
145.09953	67414.4
145.10118	86638.1
145.10284	66285.3
145.10451	38544.4
145.10616	12846.8
145.10782	3811.6
145.10947	1344.6
147.05838	176.7
147.06007	2030.5
147.06177	7568.3
147.06346	13925.2
147.06514	19340.6
147.06683	15908.7
147.06853	9119.4
147.07022	3166.3
147.07191	463.6
147.07529	727.2
147.07698	3570.8
147.07867	7140.0
147.08037	8629.0
147.08206	6447.0
147.08376	2621.3
147.08543	872.1
147.10898	1532.3
147.11067	6234.2
147.11237	25083.9
147.11406	55794.5
147.11574	88928.5
147.11743	93864.3
147.11913	62498.3
147.12082	31810.7
147.12251	9414.1
147.12421	2820.7
147.1259	1568.1
148.87601	1472.2
148.87773	2173.8
148.87946	2328.5
148.88118	1826.5
148.8829	979.4
149.08966	193.8
149.09138	3260.4
149.09311	9067.3
149.09483	15243.6
149.09656	17330.0
149.09828	12196.8
149.10001	6637.0
149.10173	2001.3
149.10347	1163.5
149.12415	948.6
149.12587	5165.7
149.12759	24416.6
149.12933	64899.7
149.13106	108318.7
149.13278	127893.9
149.13451	91868.5
149.13623	50716.7
149.13795	16338.7
149.13969	5138.2
149.14142	2416.0
149.14314	1080.0
151.07199	1611.6
151.07375	3207.2
151.07552	4089.8
151.07727	3565.8
151.07904	2086.5
151.0808	756.9
151.10664	2904.4
151.1084	7894.1
151.11017	13387.8
151.11192	14675.6
151.11369	9840.1
151.11545	4999.7
151.11722	1288.7
151.14244	1078.6
151.14421	1863.4
151.14597	4987.9
151.14774	8270.8
151.14949	7778.2
151.15126	3582.9
151.15302	1411.5
153.08676	1383.7
153.08856	3032.5
153.09036	4512.3
153.09216	4820.4
153.09395	3723.1
153.09575	1998.5
153.09755	716.1
153.1227	1079.0
153.1245	2524.0
153.12628	3717.2
153.12808	3849.3
153.12988	2888.3
153.13168	1556.7
155.06519	898.5
155.06702	2006.3
155.06885	2964.0
155.07068	3226.7
155.07251	2679.2
155.07434	1720.9
155.07617	946.0
155.07983	1536.8
155.08167	2914.0
155.0835	4257.2
155.08533	4655.3
155.08716	3718.4
155.08899	2026.0
155.09084	624.7
157.06361	842.5
157.06549	1827.6
157.06735	2252.0
157.06921	1806.3
157.07109	971.8
157.07855	803.9
157.08041	1996.9
157.08229	5094.2
157.08415	9618.8
157.08601	12277.0
157.08789	10069.6
157.08975	5849.4
157.09161	2264.2
157.09349	1397.0
157.09535	4352.3
157.09721	14890.2
157.09909	27120.5
157.10095	38148.7
157.10283	32074.5
157.10469	19049.9
157.10655	7276.4
157.10843	1797.8
157.11029	554.2
158.81961	1189.2
158.8215	2288.1
158.82339	2794.3
158.8253	2289.2
158.82719	1206.7
159.10835	1276.2
159.11024	7986.3
159.11215	32032.2
159.11406	65967.2
159.11597	101735.9
159.11786	99752.3
159.11977	64040.2
159.12167	30704.1
159.12357	9216.0
159.12547	3554.5
159.12738	2875.8
159.12929	2010.8
159.13118	1635.4
161.07909	1263.2
161.08102	2048.2
161.08296	2553.8
161.0849	2508.6
161.0885	248.8
161.09044	3108.9
161.09238	9725.3
161.09431	16998.7
161.09625	20634.9
161.09819	14615.4
161.10013	7816.3
161.10207	2479.2
161.104	1202.6
161.12334	955.6
161.12529	5189.0
161.12723	24273.4
161.12917	57470.7
161.1311	93336.5
161.13304	101324.6
161.13498	68655.0
161.13692	35657.4
161.13885	11430.2
161.14079	4453.4
161.14275	2917.1
161.14468	1240.2
163.10413	383.0
163.10609	2900.0
163.10808	8212.7
163.11005	14010.9
163.11203	16450.5
163.114	11590.2
163.11598	6209.9
163.11795	2098.0
163.11993	778.5
163.13774	987.2
163.13972	1807.3
163.14169	8220.5
163.14368	29401.3
163.14565	55307.8
163.14763	79383.7
163.1496	70079.4
163.15158	42947.7
163.15355	18092.3
163.15553	5075.8
163.1575	1481.2
165.08556	1588.1
165.08757	3764.5
165.08958	8239.5
165.0916	9150.0
165.09361	6069.8
165.09561	2548.3
165.09763	919.5
165.12088	1815.1
165.12289	7506.2
165.12491	13402.0
165.12692	17091.5
165.12894	12911.5
165.13095	7448.1
165.13297	2650.6
165.13496	867.3
167.101	793.6
167.10306	2346.1
167.1051	4330.3
167.10715	5461.1
167.10919	6375.2
167.11125	3287.0
167.1133	1556.6
167.13992	1328.1
167.14198	2090.8
167.14403	2371.9
167.14607	1945.7
167.14812	1063.1
169.08476	780.8
169.08685	1711.9
169.08893	2280.1
169.09102	2014.7
169.09311	585.0
169.0946	2404.6
169.09668	8693.8
169.09877	15363.9
169.10085	20038.8
169.10294	15378.1
169.10503	8769.2
169.1071	2880.2
169.10919	992.5
171.10811	550.7
171.11023	4437.4
171.11235	15743.5
171.11447	28364.9
171.11659	38818.0
171.11871	31868.3
171.12083	18861.5
171.12297	6970.2
171.12509	1692.9
172.0374	1152.2
172.03954	1990.2
172.04167	2290.2
172.04382	1835.3
172.04596	953.8
173.07343	536.2
173.07559	1744.7
173.07774	3633.1
173.07991	5194.0
173.08206	6497.1
173.08423	3823.0
173.08638	1176.4
173.08855	322.9
173.0907	1911.4
173.09286	4623.7
173.09502	7316.1
173.09718	5144.4
173.09933	3659.0
173.1015	1916.8
173.10365	661.5
173.12289	1051.9
173.12506	5439.4
173.12721	22947.2
173.12938	48422.3
173.13155	75265.9
173.1337	74149.5
173.13586	47444.3
173.13802	22478.8
173.14018	6537.2
173.14233	2519.1
173.1445	2138.9
173.14685	4266.2
173.14902	923.8
175.10548	1552.6
175.10768	5470.5
175.10988	9442.1
175.11208	11569.4
175.11427	8708.7
175.11647	5110.4
175.11867	1549.1
175.13814	735.6
175.14034	4590.5
175.14253	20740.2
175.14473	45097.6
175.14693	71208.9
175.14914	72681.4
175.15134	47373.4
175.15353	23293.2
175.15573	6863.6
175.15793	2311.4
175.16013	1622.7
177.11987	1222.6
177.1221	4062.9
177.12434	7978.8
177.12657	11918.3
177.12881	11541.8
177.13104	7569.5
177.13329	3534.7
177.13551	1066.5
177.15312	216.7
177.15535	1809.3
177.15759	8570.0
177.15984	22270.3
177.16206	36892.7
177.16431	42646.8
177.16653	30223.8
177.16878	16454.3
177.17101	5261.5
177.17325	1805.7
177.17548	1053.9
179.09875	728.3
179.10103	2066.0
179.10329	5682.3
179.10556	9423.0
179.10783	10439.9
179.11011	6953.2
179.11238	3447.5
179.11465	1212.9
179.13512	815.9
179.13739	2074.5
179.13966	3615.0
179.14194	4382.0
179.14421	3807.3
179.14648	2319.2
179.14876	893.7
181.0948	827.0
181.09711	2048.1
181.09943	3168.1
181.10173	3406.1
181.10405	2635.3
181.10635	1465.8
181.1179	1271.8
181.12022	2202.2
181.12253	2653.9
181.12485	2192.8
181.12715	1127.5
183.09395	735.2
183.0963	2252.8
183.09865	6265.4
183.101	8697.3
183.10335	7939.5
183.1057	4743.4
183.10803	2264.3
183.11038	3790.0
183.11273	10752.2
183.11508	17945.0
183.11743	21718.1
183.11978	15281.1
183.12213	7822.7
183.12448	1496.5
185.09047	1141.5
185.09286	2398.0
185.09525	3325.4
185.09764	3245.6
185.10002	2207.4
185.10242	960.4
185.12132	334.9
185.1237	2162.0
185.1261	9569.8
185.12848	22395.6
185.13087	36302.3
185.13326	39685.6
185.13565	26914.8
185.13803	13953.7
185.14043	4060.4
185.14281	1158.0
187.09314	1634.8
187.09557	2699.1
187.09799	2825.0
187.10042	1903.9
187.10284	963.8
187.10527	1349.8
187.1077	3994.6
187.11012	7227.5
187.11256	9111.9
187.11499	6380.3
187.11742	2785.6
187.11984	1085.3
187.13643	861.2
187.13885	2332.8
187.1413	11258.8
187.14372	30340.4
187.14615	50731.9
187.14857	59410.5
187.151	42010.7
187.15343	22735.3
187.15585	7017.8
187.15828	2166.4
187.16071	1073.3
189.11841	808.6
189.12086	4150.1
189.12334	10555.6
189.12581	17675.6
189.12827	19287.7
189.13074	12570.6
189.13321	6193.6
189.13567	1527.7
189.15289	423.0
189.15535	4467.6
189.15782	18171.6
189.16029	36381.7
189.16275	54808.4
189.16522	51421.1
189.16769	32286.7
189.17015	14690.6
189.17262	4415.7
189.17509	1689.4
191.0995	1232.7
191.10202	2710.9
191.10452	4071.3
191.10703	4395.9
191.10953	3427.5
191.11203	1864.3
191.11453	663.9
191.13458	1169.6
191.13708	2322.9
191.13959	6465.6
191.14211	10999.6
191.14461	11971.7
191.14711	7866.5
191.14961	3993.7
191.15211	1187.9
191.17133	2012.1
191.17383	7906.9
191.17635	14093.9
191.17885	18702.5
191.18135	14867.2
191.18385	8692.3
191.18637	3105.0
191.18887	506.1
193.0965	1131.5
193.09903	1757.0
193.10158	2011.8
193.10413	1809.9
193.10667	1287.4
193.1143	775.7
193.11685	1965.8
193.1194	3499.5
193.12193	4376.9
193.12448	3888.3
193.12703	2364.9
193.12958	889.6
193.14993	731.4
193.15248	1999.7
193.15503	3707.3
193.15756	4924.4
193.16011	4793.0
193.16266	3393.3
193.16521	1670.2
195.10934	1499.1
195.11194	4395.2
195.11452	8020.8
195.11711	10476.8
195.11969	7870.6
195.12227	4422.4
195.12486	1404.5
197.11186	1378.2
197.11449	2855.8
197.11711	3655.3
197.11974	2806.0
197.12236	2139.2
197.12538	4417.4
197.12801	12881.5
197.13063	22111.9
197.13326	27956.6
197.13588	20724.8
197.1385	11333.5
197.14113	2621.3
197.14375	70.1
199.10805	1587.4
199.11072	2805.8
199.11337	2995.6
199.11604	2094.7
199.11871	915.9
199.13722	686.2
199.13989	4568.7
199.14255	16054.0
199.14522	28806.2
199.14789	39220.6
199.15054	32052.6
199.15321	18960.0
199.15588	6856.7
199.15854	1606.2
201.10226	869.1
201.10497	2051.3
201.10768	5936.9
201.11038	10248.5
201.11308	11019.0
201.11578	7154.9
201.1185	3590.8
201.1212	2735.0
201.1239	5641.9
201.1266	8521.3
201.1293	8605.6
201.13202	5764.1
201.13472	1891.5
201.13742	1355.4
201.15089	401.1
201.15359	3042.8
201.1563	13135.2
201.15901	34259.8
201.16171	57054.7
201.16441	67042.7
201.16711	47890.8
201.16983	26164.7
201.17253	7910.3
201.17523	2196.4
201.17795	1279.0
203.13489	1217.5
203.13762	4935.4
203.14037	9250.9
203.14311	12658.8
203.14586	10814.9
203.14861	6452.3
203.15135	1778.6
203.1541	1039.9
203.17015	2578.8
203.1729	12709.3
203.17564	25982.1
203.17839	39259.7
203.18114	36821.2
203.18388	23151.0
203.18663	10333.2
203.18938	3193.8
203.19212	1436.5
205.11205	992.8
205.11482	2738.5
205.11761	6212.0
205.12039	9799.3
205.12318	9892.1
205.12598	6587.8
205.12875	2483.2
205.13155	873.6
205.15105	729.9
205.15382	4511.0
205.15662	8091.7
205.15941	10762.1
205.16219	8472.3
205.16498	4788.8
205.16776	1543.7
205.19005	1202.9
205.19284	2071.5
205.19563	2580.8
205.19841	2366.0
205.2012	1517.9
207.12952	1522.6
207.13234	3260.9
207.13516	4906.6
207.138	5271.8
207.14082	4066.8
207.14365	2160.1
207.14647	738.6
207.1691	1594.0
207.17192	2853.1
207.17474	3240.2
207.17758	2405.0
207.1804	1043.1
207.5173	1391.7
207.52014	1983.1
207.52298	2177.6
207.5258	1820.4
207.52864	1060.6
209.12241	860.9
209.12527	3151.3
209.12814	7310.2
209.13101	12005.4
209.13388	13135.1
209.13675	8485.2
209.13962	3974.6
209.14249	374.5
211.13565	485.5
211.13857	1927.1
211.14148	7001.1
211.14438	14325.2
211.14729	21696.8
211.15019	20613.2
211.15311	12873.2
211.15602	5657.7
211.15892	1246.7
213.11874	1016.8
213.12169	2791.7
213.12463	6955.6
213.12759	8917.7
213.13054	7501.2
213.13348	3260.4
213.13644	1307.0
213.15077	116.5
213.15372	3526.5
213.15668	15785.5
213.15962	31984.8
213.16257	47736.3
213.16553	43824.2
213.16847	27288.5
213.17143	11885.7
213.17438	3463.2
213.17732	1354.1
215.13332	987.2
215.13631	4438.1
215.1393	10256.7
215.14229	16473.0
215.14528	17107.5
215.14827	11276.9
215.15128	4960.2
215.15427	1446.2
215.16832	2736.0
215.17133	14313.6
215.17432	32065.7
215.17731	51295.8
215.1803	52624.6
215.18329	34675.5
215.18628	17471.6
215.18929	5499.6
215.19228	1954.6
215.19527	1069.5
217.11546	1020.0
217.1185	2102.1
217.12152	2802.2
217.12456	2595.0
217.12759	1607.2
217.14883	1180.6
217.15187	4125.8
217.15491	8157.8
217.15793	11701.1
217.16096	10102.6
217.164	5562.7
217.16704	1419.2
217.18205	343.2
217.18509	2348.3
217.18813	8852.0
217.19115	17583.3
217.19418	25915.9
217.19722	23388.1
217.20026	14369.5
217.20329	6068.9
217.20633	1502.5
219.1284	814.2
219.13148	2412.3
219.13455	6285.0
219.13763	9127.2
219.1407	8321.3
219.14378	4918.3
219.14687	2164.9
219.14993	803.9
219.16225	618.1
219.16531	1855.1
219.1684	4909.4
219.17148	8622.6
219.17455	10759.3
219.17763	7990.2
219.18069	4423.8
219.18378	1576.1
221.12581	1312.7
221.12894	2679.7
221.13205	3457.8
221.13516	3004.7
221.13829	1702.9
221.14764	1737.2
221.15076	2587.9
221.15388	2604.9
221.157	1852.6
221.16011	917.0
223.13802	1006.0
223.14117	4658.4
223.14433	8922.8
223.14749	12793.2
223.15067	10985.3
223.15382	6323.0
223.15698	1868.1
225.15213	854.4
225.15533	4511.4
225.15854	11537.8
225.16174	19291.8
225.16495	22026.2
225.16815	15227.7
225.17136	7952.5
225.17456	2116.5
225.17776	359.9
227.1353	1685.0
227.13855	4709.2
227.1418	8226.8
227.14503	8669.9
227.14828	5623.4
227.15154	1783.4
227.16682	792.6
227.17007	7146.1
227.17331	18358.2
227.17656	30761.3
227.17981	33727.2
227.18306	22712.6
227.18631	11790.1
227.18954	3568.9
227.19279	1171.6
229.14726	606.6
229.15054	5580.1
229.15384	11800.6
229.15712	17992.1
229.16042	16285.8
229.1637	10064.4
229.16699	4391.2
229.17029	1218.3
229.18329	1445.4
229.18658	8382.2
229.18987	17584.4
229.19316	27281.4
229.19646	25557.4
229.19974	16007.3
229.20303	7306.3
229.20631	2326.3
229.20961	1096.3
231.1277	557.4
231.13104	1899.5
231.13437	3645.3
231.1377	4762.9
231.14104	4398.1
231.14436	2814.2
231.14771	1176.0
231.16437	1449.4
231.16769	5295.9
231.17102	9588.9
231.17436	12781.4
231.17769	9481.2
231.18103	4971.3
231.18436	935.7
231.19954	2168.0
231.20287	8619.2
231.20619	15500.8
231.20953	21012.1
231.21286	16945.4
231.2162	10162.3
231.21953	4143.8
231.22287	1389.6
233.14659	1387.8
233.14996	2137.5
233.15334	2317.2
233.15672	1861.1
233.1601	1099.3
233.18373	1577.0
233.1871	2505.3
233.19048	2866.5
233.19385	2324.0
233.19724	1208.0
235.14075	992.6
235.14417	2296.3
235.14758	3246.0
235.151	3110.3
235.15442	1984.9
235.15784	750.6
237.15367	620.5
237.15714	2576.1
237.1606	8568.4
237.16406	11830.2
237.16753	9654.5
237.17099	5487.6
237.17445	1570.9
239.16841	1512.7
239.17192	6306.9
239.17542	12837.0
239.17892	19450.9
239.18243	18025.9
239.18594	10929.0
239.18945	4370.6
239.19296	700.0
241.15129	1000.2
241.15485	2614.8
241.15839	3857.2
241.16194	3795.7
241.1655	2667.7
241.16905	1558.3
241.18288	1018.6
241.18643	6584.6
241.18999	13684.7
241.19354	20728.8
241.19708	19124.9
241.20064	11714.7
241.20419	4996.6
241.20775	1053.3
243.16299	1220.2
243.1666	4354.0
243.1702	8278.9
243.17378	10757.0
243.17738	9437.1
243.18098	5905.1
243.18457	2467.0
243.18817	1936.1
243.19865	2453.9
243.20224	11585.7
243.20584	23067.5
243.20944	34112.3
243.21303	30659.5
243.21663	18856.1
243.22023	7954.0
243.22383	2228.6
243.22742	1043.2
245.05074	697.9
245.05437	2041.0
245.058	3966.5
245.06165	7682.0
245.06528	5108.1
245.06891	3513.7
245.07256	1639.5
245.18173	1428.7
245.18536	2850.0
245.18901	3924.2
245.19264	3877.8
245.19629	2797.8
245.19992	1501.7
245.21449	943.3
245.21814	2188.9
245.22177	3730.5
245.22542	4522.3
245.22905	3832.8
245.2327	2099.7
245.23634	547.1
249.15729	1393.2
249.16103	3051.8
249.16475	3951.3
249.16847	3400.8
249.17221	1916.5
249.17593	650.5
251.16823	1156.0
251.172	2684.9
251.17577	4394.2
251.17955	5231.5
251.18332	4563.4
251.1871	2842.2
251.19087	1191.5
253.18018	164.4
253.18399	3292.5
253.18781	10124.9
253.19164	17415.3
253.19545	21444.3
253.19926	15915.4
253.20309	8994.2
253.20691	2835.9
253.21074	461.7
255.1633	457.3
255.16716	2059.3
255.17102	4129.6
255.1749	5336.4
255.17876	6858.4
255.18262	3514.3
255.18649	438.0
255.19809	1100.0
255.20195	7997.6
255.20581	16963.4
255.20969	25908.7
255.21355	24006.9
255.21741	15023.5
255.22128	6741.0
255.22514	2089.4
255.22902	989.0
257.14194	867.4
257.14584	2163.8
257.14975	3489.8
257.15366	3881.3
257.15756	3039.2
257.16147	1682.5
257.17712	930.4
257.18103	2301.6
257.18494	4083.3
257.18884	5143.4
257.19278	4919.5
257.19669	4254.2
257.20059	1107.5
257.21231	2440.8
257.21622	12034.7
257.22015	27325.8
257.22406	43984.5
257.22797	47381.0
257.23187	32199.4
257.23578	17018.9
257.23972	5263.4
257.24362	1115.3
259.15561	643.6
259.15955	1998.3
259.16351	3906.2
259.16745	5282.1
259.17142	5136.9
259.17538	3593.5
259.17932	1761.9
263.16937	1012.4
263.17343	2233.9
263.17746	3251.7
263.18152	3314.6
263.18558	2314.5
263.18961	1001.6
265.18472	1584.7
265.18881	3598.2
265.1929	7548.0
265.19699	7781.3
265.20108	4008.4
265.20517	1969.6
265.20929	652.1
267.16943	1768.1
267.17358	3037.7
267.17773	3544.0
267.18185	3243.2
267.186	2505.2
267.19016	108.7
267.19843	1429.7
267.20258	6285.5
267.20673	11565.6
267.21085	15340.6
267.215	11467.7
267.21915	6252.7
267.22327	1631.3
269.17654	1065.5
269.18073	2171.2
269.18491	3041.4
269.18912	3514.2
269.1933	4787.4
269.19748	4076.3
269.20166	2037.2
269.20584	516.5
269.20953	2839.9
269.21371	15334.6
269.2179	47876.8
269.22208	82146.5
269.22629	104938.7
269.23047	80259.8
269.23465	46770.1
269.23883	15875.6
269.24304	5102.2
269.24722	2344.9
269.2514	1748.8
271.164	1541.8
271.16824	2136.0
271.17245	2268.1
271.1767	2099.2
271.18094	1694.4
271.19788	1794.6
271.20212	2473.4
271.20633	3592.7
271.21057	6117.3
271.21481	4375.6
271.21906	2828.9
271.22327	2359.3
271.2272	8508.9
271.23145	32985.6
271.23566	68816.8
271.2399	107106.9
271.24414	106544.2
271.24838	68482.2
271.25262	32984.1
271.25684	9633.7
271.26108	3472.0
271.26532	2923.6
271.26956	1886.3
273.17355	1588.5
273.17783	3578.2
273.1821	7234.0
273.1864	7918.1
273.19067	4922.1
273.19495	2642.8
273.19922	1262.4
273.20779	1452.4
273.21207	2428.4
273.21637	3388.7
273.22064	3853.9
273.22491	3491.5
273.22922	2418.6
273.23349	1251.6
273.24207	1308.6
273.24634	2716.1
273.25061	4188.9
273.25491	4804.7
273.25919	4114.8
273.26346	2530.1
273.26776	1030.2
275.2229	1194.7
275.22723	3378.2
275.23157	6686.8
275.2359	9748.0
275.2402	8302.2
275.24454	4743.7
275.24887	1812.1
277.1684	1625.7
277.17279	2986.7
277.17715	3821.8
277.18152	3578.9
277.18591	2580.0
277.19028	1606.1
279.19653	1101.8
279.20096	3317.4
279.20538	6763.0
279.20981	10104.6
279.21423	9173.8
279.21866	5479.7
279.22308	2233.0
279.22751	849.4
281.18439	1852.8
281.18887	2591.1
281.19333	3486.1
281.19781	2510.8
281.20227	920.7
281.20599	173.4
281.21048	2293.3
281.21494	11020.9
281.21942	23277.7
281.22388	36405.1
281.22836	36024.8
281.23285	22960.1
281.2373	10849.3
281.24179	2826.5
281.24625	437.3
283.19809	1573.2
283.20261	2737.6
283.20712	4125.9
283.21164	4706.2
283.21616	2779.9
283.22067	1166.3
283.22467	2292.5
283.22919	9378.2
283.2337	23380.0
283.23822	38571.6
283.24274	44458.2
283.24725	31184.3
283.2518	16685.1
283.25632	4840.4
283.26083	769.8
285.20609	1391.0
285.21063	3053.5
285.21521	6325.9
285.21979	9463.7
285.22433	8159.7
285.22891	4630.5
285.23349	1551.0
285.24261	302.5
285.24719	2926.7
285.25174	5993.0
285.25632	9132.9
285.26089	8126.1
285.26547	3593.0
285.27002	1548.5
287.21667	367.5
287.22128	2300.5
287.22589	9722.6
287.2305	19718.5
287.23514	29998.0
287.23975	28513.0
287.24435	17847.1
287.24896	8046.9
287.2536	1885.3
287.25821	203.9
289.03488	712.4
289.03955	2014.4
289.04422	6175.6
289.04889	10751.6
289.05353	13323.4
289.0582	9727.9
289.06287	5318.3
289.0675	1419.9
289.23474	280.9
289.23941	3557.0
289.24408	11230.5
289.24875	19314.1
289.25342	23157.9
289.25809	16390.3
289.26273	8611.3
289.2674	2228.6
289.27206	605.6
293.20776	915.7
293.21252	2439.3
293.21729	6355.1
293.22205	10610.9
293.22681	12455.5
293.23157	8886.0
293.23633	4751.4
293.24109	1006.9
295.17911	804.2
295.1839	2075.9
295.18872	3319.2
295.19351	3605.2
295.19833	2868.2
295.20316	2127.7
295.20795	2471.5
295.21277	1677.6
295.22549	2549.3
295.23032	12168.7
295.23514	23070.4
295.23993	32676.1
295.24475	27334.9
295.24954	16293.0
295.25436	6374.4
295.25919	1836.7
297.20917	1534.4
297.21405	5191.4
297.2189	9132.0
297.22375	10662.4
297.22861	7423.5
297.23346	4120.6
297.23834	1401.4
297.24319	1531.1
297.24805	4614.6
297.2529	7984.9
297.25778	10689.3
297.26263	8069.1
297.26749	4232.3
297.27234	1604.2
299.21472	274.3
299.21964	2023.3
299.22455	8501.0
299.22946	16516.0
299.23434	24317.4
299.23926	21961.8
299.24417	13620.5
299.24908	5935.4
299.254	1847.0
301.21368	1749.8
301.21863	2410.3
301.2236	2460.5
301.22855	1875.3
301.23349	839.0
301.23807	3151.1
301.24301	9195.8
301.24799	15516.5
301.25293	19095.2
301.2579	13926.7
301.26285	7465.3
301.26782	1982.7
301.27277	508.5
305.20862	866.0
305.21368	2345.3
305.21875	6439.1
305.22379	9470.2
305.22885	9337.5
305.23392	5947.6
305.23895	2681.9
305.24402	1209.5
307.17471	780.6
307.17981	2054.6
307.18491	3821.2
307.19003	4902.9
307.19513	4544.3
307.20023	3294.5
307.20532	2340.6
307.21045	2132.3
307.21555	955.7
307.22522	1243.6
307.23035	6939.9
307.23544	13720.8
307.24054	19644.4
307.24567	16008.2
307.25076	9287.9
307.25586	3079.4
307.26099	815.4
309.24234	915.6
309.2475	2117.1
309.25266	3350.3
309.25781	3630.9
309.26297	2710.2
309.26813	1298.6
311.22156	1628.1
311.22675	5653.8
311.23196	9899.8
311.23715	12834.2
311.24237	10243.8
311.24759	6006.3
311.25278	2090.6
311.258	746.6
313.20932	1560.5
313.21457	3151.3
313.21982	4206.3
313.22507	2960.6
313.23035	1878.8
313.23544	3395.0
313.24072	11190.2
313.24597	21511.0
313.25122	31383.1
313.25647	28597.4
313.26175	17561.0
313.267	7205.8
313.27225	1587.9
317.19962	1213.1
317.20499	2518.6
317.21033	3334.5
317.2157	3055.6
317.22104	1951.1
317.22641	118.8
317.23175	1182.8
317.23712	4698.1
317.24249	8119.6
317.24783	10151.8
317.2532	7239.9
317.25854	3693.8
317.26392	1242.0
319.22339	1197.0
319.22879	3962.8
319.23422	7375.5
319.23962	10656.1
319.24503	9598.8
319.25043	5939.1
319.25583	1920.5
319.26126	532.3
321.20654	1417.9
321.21201	1936.9
321.21747	2177.3
321.22293	2047.5
321.22836	1524.5
323.21375	763.1
323.21924	2186.8
323.22476	7003.7
323.23026	11657.0
323.23578	14928.4
323.2413	12106.7
323.2468	7136.1
323.25232	2473.8
323.25781	948.9
325.22849	1020.3
325.23404	3222.4
325.23959	11713.4
325.24515	22696.6
325.25073	33504.2
325.25629	30573.0
325.26184	18720.8
325.2674	7856.6
325.27298	1814.8
329.22488	943.2
329.23053	1963.6
329.23621	6085.6
329.24185	10736.6
329.24753	13803.5
329.2532	10304.0
329.25885	5555.2
329.26453	1080.8
331.21063	1224.9
331.21634	2788.3
331.22205	4380.9
331.22778	4893.0
331.23349	3807.1
331.2392	1930.1
331.24493	878.8
331.25064	1624.9
331.25635	3546.0
331.26208	5017.6
331.26779	4905.3
331.2735	3430.8
331.27924	1709.6
335.20734	1797.1
335.21313	3649.1
335.21896	5152.5
335.22479	5305.1
335.23059	4025.1
335.23642	2207.3
335.24225	864.9
337.23129	1785.6
337.23715	6918.1
337.24301	17390.5
337.2489	28909.4
337.25476	34858.0
337.26065	25650.1
337.26651	14439.5
337.2724	4219.3
337.27826	683.3
339.25912	1703.3
339.26505	2999.2
339.27097	3555.4
339.27689	2984.3
339.28281	1743.6
341.22888	1100.8
341.23486	5174.5
341.24081	9730.5
341.2468	13476.3
341.25278	11059.4
341.25876	6474.9
341.26474	2296.8
341.27072	833.1
343.21585	1187.6
343.22186	2131.1
343.22791	2504.4
343.23392	1870.2
343.23996	1075.4
343.246	1728.8
343.25201	5371.0
343.25806	9477.8
343.26407	11811.3
343.27011	8420.9
343.27615	4293.7
343.28217	617.8
345.24454	1685.5
345.25064	3145.5
345.25671	4193.0
345.26279	4013.7
345.26889	2663.2
345.27496	1065.2
347.20538	629.1
347.21152	1905.3
347.21765	3143.2
347.22379	3420.9
347.22992	2485.1
347.23605	1089.6
349.09637	1059.9
349.10257	2389.9
349.10876	3327.3
349.11493	3168.2
349.12112	2089.1
349.12732	880.4
349.22629	1783.8
349.23248	3008.6
349.23868	3443.7
349.24487	2765.1
349.25104	1477.2
353.27103	779.0
353.27734	2037.9
353.28363	2933.0
353.28992	2846.4
353.29623	1920.7
353.30252	847.5
355.23615	390.5
355.24249	4928.8
355.24887	18458.6
355.25522	33663.7
355.26157	46420.5
355.26791	38435.1
355.27426	23068.5
355.28061	8940.6
355.28696	2875.6
355.2933	1263.1
359.24512	1589.5
359.25156	3201.5
359.25803	4284.6
359.26447	4047.5
359.27094	2711.2
359.2774	1246.2
361.21591	927.1
361.22241	2582.9
361.22894	5712.8
361.23544	8787.5
361.24194	7831.3
361.24847	3417.6
361.25497	1318.6
363.24225	413.5
363.24884	4473.1
363.2554	13116.6
363.26196	22475.7
363.26852	27819.3
363.27509	20952.8
363.28165	12141.6
363.28821	3967.3
363.29477	992.2
369.26367	907.2
369.27042	1850.4
369.27713	2415.1
369.28387	2170.8
369.29059	1278.5
373.25168	1277.5
373.25851	6168.6
373.26535	11716.2
373.27219	16438.7
373.27902	13473.3
373.28589	7766.0
373.29272	2483.9
373.29956	262.3
377.24265	728.4
377.24957	3946.7
377.25653	9111.4
377.26349	14739.7
377.27042	16178.0
377.27737	11013.8
377.28433	5643.2
377.29126	1399.6
381.24823	1327.6
381.25528	7070.2
381.26233	25981.4
381.26941	50472.2
381.27646	74737.1
381.28351	68887.3
381.29056	42977.3
381.29764	19029.7
381.30469	5320.6
381.31177	1856.0
381.31882	1555.9
387.27625	1777.5
387.28348	2861.9
387.29071	3075.5
387.29794	2331.3
387.30518	1235.0
391.09119	281.3
391.09851	2733.9
391.10583	9532.6
391.11319	16877.4
391.12051	22400.3
391.12784	17584.1
391.13519	10118.5
391.14252	3107.2
391.14984	414.9
399.24664	1165.7
399.25421	2140.9
399.26178	9288.0
399.26932	35003.9
399.27689	77744.2
399.28445	124146.4
399.29202	133471.7
399.29959	90109.1
399.30716	46757.0
399.31473	13504.5
399.3223	3266.0
399.32986	1475.3
405.29025	1764.1
405.298	2838.7
405.30573	2931.4
405.31348	1994.0
405.3212	786.6
417.24591	1574.1
417.254	3121.3
417.26208	4023.6
417.27014	14625.6
417.27823	55199.0
417.28632	124090.0
417.2944	198790.6
417.30249	214569.8
417.31058	145271.4
417.31866	75391.2
417.32672	22635.8
417.33481	6987.2
417.3429	4325.7
417.35098	2632.5
417.35938	4159.8
417.36746	89.1
423.2749	1101.6
423.28317	2240.3
423.29144	2983.4
423.29968	2780.8
423.30795	1807.8
435.06824	258.2
435.07684	2566.0
435.08545	10181.7
435.09406	31120.6
435.10266	53667.4
435.11127	70295.5
435.11987	55045.0
435.12848	32105.4
435.13708	10609.6
435.14569	2501.8
435.1543	382.2
435.25717	1063.3
435.26578	2299.2
435.27438	5156.6
435.28302	18006.6
435.29163	57925.2
435.30023	105159.2
435.30884	146159.8
435.31744	123762.2
435.32608	74655.1
435.33469	29278.0
435.34329	8065.5
435.3519	2899.7
435.3605	2405.8
435.36914	756.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002H2
PEPMASS=435.310138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 56.0258; sirius atomic difference: 3C, 4H, 1O; buddy atomic difference: 3C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002H2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002H2
SCANS=1104
ADDUCT=[M+H]+
EXACTMASS=434.302837949776
FORMULA=N/A
SPLASH=splash10-007a-3942000000-f96481f60bf7dcbc6216
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.28414	7412.8
50.68097	7575.7
52.40125	8332.7
55.05505	38345.5
57.03426	63011.2
57.07067	12661.8
59.05002	10664.6
61.02925	8194.3
67.05479	50542.7
69.03417	62665.9
69.0705	87635.0
71.04975	443756.7
71.05379	11604.8
73.02896	63549.2
74.11364	10268.1
75.04463	34122.3
79.05485	39004.7
81.03397	24559.9
81.07042	370264.9
81.07419	8726.3
82.62067	9355.9
83.04961	141193.2
83.08601	59700.0
85.02888	695871.4
85.06532	19112.1
87.04443	70287.0
91.05482	22910.1
91.75767	10344.5
93.07025	139652.7
95.04947	118924.7
95.08592	402587.2
97.02877	20772.6
97.06511	78342.1
97.10159	49342.6
99.0443	84508.0
99.08114	22243.1
101.06001	25425.5
105.07024	121455.8
107.04969	13418.4
107.08576	266315.5
109.02855	16146.6
109.06518	56876.9
109.1014	466810.8
111.04425	104180.8
111.08085	45818.9
111.11701	46939.5
113.05982	33593.7
113.09626	13703.1
117.05492	34502.6
119.08564	228170.2
121.06514	39893.6
121.10129	381459.2
123.08042	63819.2
123.11691	236397.1
123.1254	6660.8
125.05994	32278.0
125.09602	68290.8
125.13268	8506.7
125.5813	9597.3
127.03887	19285.6
127.07537	20022.7
127.11193	49570.9
129.05466	348764.2
129.06955	14164.0
131.07054	22166.0
131.08553	77596.1
133.10112	163054.8
133.11055	13044.5
135.08043	38974.6
135.10916	7385.5
135.11681	302485.2
137.05881	21475.4
137.09605	37965.4
137.13252	64731.5
139.07544	42740.4
139.11188	58024.5
143.0705	43653.2
143.08571	39385.9
143.7749	9000.2
145.10112	196479.5
147.06517	62658.4
147.07977	21719.4
147.10774	5303.1
147.11671	230711.0
149.09653	54552.2
149.13239	342019.9
149.30661	9519.8
150.26643	9408.3
151.07492	22720.3
151.11171	45319.7
151.14848	27245.9
153.0912	17470.5
153.12708	14089.2
155.06981	9885.9
155.08549	14143.2
157.08632	28961.4
157.10112	93847.6
159.08035	17809.5
159.1167	235447.9
159.12987	11533.4
161.08394	13694.3
161.09601	59530.3
161.10851	7849.9
161.13237	260895.9
163.11188	57052.4
163.14803	239506.5
165.09097	37805.9
165.12752	65251.6
167.07123	13774.2
167.10661	30266.3
169.0876	13300.1
169.10001	44126.2
171.11671	89732.2
173.08063	27720.2
173.09561	19704.3
173.13248	196849.7
175.09834	10427.8
175.1115	50078.0
175.14787	188581.4
177.12817	45773.0
177.16359	117943.3
179.1071	23581.3
179.14366	19080.3
181.10194	12531.7
181.12122	13862.7
183.10194	14860.3
183.11707	65062.2
185.13208	105367.2
187.0965	13564.2
187.11223	39725.6
187.14799	177656.6
189.1279	58877.0
189.16362	135002.6
191.10651	11744.0
191.14331	48610.8
191.17929	55177.1
193.10153	10543.9
193.12193	24411.3
193.15845	37749.1
195.10066	9849.5
195.11708	20347.2
197.1162	13474.0
197.13243	45212.2
199.1124	14771.0
199.14812	108957.6
201.11157	33945.5
201.12781	32259.9
201.16336	183946.9
203.14337	29553.2
203.17953	112822.5
205.12227	26808.2
205.1588	28942.0
205.19524	11977.8
207.13724	18125.9
207.17404	17005.8
209.13243	30830.3
211.14845	60624.9
213.12704	27588.3
213.16368	130120.6
215.14546	44169.6
215.17926	139686.0
217.15912	47921.6
217.19499	82644.4
219.1382	13770.2
219.17465	35589.5
223.14818	26846.6
225.16508	47961.1
227.14413	20823.9
227.17961	94255.9
229.15918	42710.9
229.19499	89911.6
231.13805	24687.3
231.17404	25093.9
231.21057	68619.9
233.15349	18269.2
233.18996	20406.4
237.16473	24452.5
239.17897	50154.2
241.15862	28942.8
241.19478	60822.7
243.17334	25834.6
243.21027	97014.0
245.15428	15965.0
245.19014	19621.1
245.22551	26406.7
247.16862	13783.7
251.18143	21883.1
253.16098	16776.9
253.19524	37030.1
255.17407	28734.4
255.21056	93682.3
257.2262	153069.4
259.16898	15346.6
259.20514	27288.9
261.22073	18194.6
265.19562	18235.0
267.15909	16375.5
267.20975	45364.2
269.19293	12937.2
269.22601	215008.7
271.24179	234386.9
273.18408	27694.2
273.22137	26752.6
273.25027	13242.9
275.23691	24942.8
277.17664	11532.8
279.20975	29088.0
281.19522	14414.3
281.22562	90690.2
283.20612	23124.1
283.24173	103198.9
285.22232	26869.9
285.25687	23599.7
287.20483	10540.9
287.2363	106109.7
289.18335	11147.2
289.25229	85201.9
291.19525	10392.4
293.22586	24294.7
295.20892	12227.3
295.2399	74681.0
297.22116	31123.2
297.25766	35188.5
299.23608	77649.6
301.25064	77115.0
302.36353	10191.2
305.22522	16901.4
307.24146	42864.2
309.25623	20878.8
311.23752	48322.2
313.2178	16745.0
313.25259	79816.5
317.21063	13236.8
317.24771	16072.9
319.24271	24496.4
323.23633	37643.1
325.25195	73495.4
327.26556	11096.8
329.21243	12831.3
329.24796	28798.9
331.22864	11920.3
331.26404	20489.1
335.22079	12861.2
335.27347	16761.6
337.25189	108317.2
339.26733	12120.3
341.24753	40206.0
343.22528	17276.1
343.26123	47929.7
345.2576	17065.0
347.2197	11551.4
351.26825	12169.0
353.28467	17672.8
355.26227	130306.0
357.27979	11869.0
359.25894	35265.2
363.26822	92860.2
373.27423	29158.9
377.27026	38508.0
377.4794	9711.1
381.27838	238966.3
387.28613	13642.1
399.28922	292074.4
405.30194	21067.0
417.29904	419529.8
417.35547	12618.9
435.31024	376250.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002H3
PEPMASS=435.352078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 56.0678; sirius atomic difference: 4C, 8H); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465826, "(3R,5R,7R,8S,9S,10S,12S,13R,14S,17R)-17-((R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002H3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002H3
SCANS=1105
ADDUCT=[M+H]+
EXACTMASS=434.344777857526
FORMULA=N/A
SPLASH=splash10-0532-3952100000-4c95be2c5b87e137f4d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.64528	708.7
53.03934	1181.0
55.01844	2392.2
55.055	10381.5
57.03438	901.0
57.07067	7167.8
59.68883	692.9
60.04502	832.2
60.48671	643.3
62.06064	1165.4
66.3331	668.2
67.05488	20653.6
68.05855	972.3
69.0341	1057.6
69.07053	32246.4
69.07436	860.7
69.2582	755.2
70.0658	1860.8
70.07385	1718.0
71.04964	6892.4
71.08617	4432.8
72.08128	809.3
73.0653	743.6
76.03993	801.0
77.03898	709.5
79.05486	12603.0
81.07046	56900.0
81.0741	1302.5
82.07362	3866.5
83.04977	6159.3
83.08146	956.8
83.08602	17069.6
84.04512	985.5
84.08121	3042.8
85.02894	833.2
85.06536	14635.7
87.04462	1779.6
89.06006	1821.8
91.05465	7957.5
93.07037	27721.3
94.07362	1387.9
95.04948	1806.7
95.08599	60536.6
95.0911	1162.8
95.09229	1303.3
96.08932	4089.4
97.06537	10084.3
97.10152	11499.5
98.10484	834.3
99.04449	954.3
99.08094	11344.4
101.06007	8269.1
105.07024	25984.2
106.07378	1087.6
107.04925	1424.1
107.08588	42061.1
108.08892	3668.6
109.06512	6159.7
109.10152	68258.0
109.10789	1539.7
110.07142	712.2
110.10491	6081.5
111.04431	3755.3
111.0806	6712.0
111.11715	7084.8
113.0965	8520.1
115.07552	5863.4
116.07079	945.8
117.06996	6238.9
119.08572	27532.8
120.08917	1483.0
121.06503	5194.6
121.10144	38603.2
122.10427	3351.2
123.08044	5080.2
123.11705	19848.1
124.07592	1749.6
124.12025	1043.8
125.05944	1198.0
125.09629	10376.6
125.13231	926.6
126.09134	2962.2
127.0754	1265.4
127.1119	11724.7
128.11496	764.1
129.05492	1224.3
129.06995	4347.7
129.09091	963.0
129.64011	680.5
131.08553	16594.2
132.08902	1590.0
133.06479	1300.7
133.10132	35318.2
133.11148	1263.9
134.02716	905.9
134.10451	4006.7
135.08075	5287.6
135.11693	35138.2
136.12029	4829.6
137.04578	14869.0
137.05998	2950.7
137.09604	5481.3
137.13245	6885.1
138.04965	1245.1
138.09167	957.6
138.1358	1150.5
139.05006	4101.0
139.07538	1347.1
139.1116	3180.2
141.06955	1155.0
141.09035	845.9
141.12729	794.5
142.93884	1448.5
143.08571	9465.9
143.10666	3974.1
144.0808	3990.4
145.1012	37055.3
145.11981	790.4
146.10464	3584.8
147.08031	3902.1
147.11682	42410.6
148.1203	4595.3
149.09596	7573.5
149.13252	21348.6
150.13565	2820.7
151.0752	4122.1
151.11191	5119.8
151.14838	1705.9
152.11491	711.7
153.12711	3202.8
155.07065	1164.9
155.08557	4898.4
157.10121	15215.9
157.1219	1357.0
158.10518	1619.0
159.08041	981.5
159.11693	48152.3
159.12717	728.8
160.12099	6127.1
161.09618	3771.5
161.13254	31430.8
162.13612	4479.7
163.07487	1396.7
163.11176	7950.3
163.13484	1276.9
163.14801	11845.5
164.15216	1042.9
165.09111	13612.6
165.12738	5810.0
166.08479	1149.3
167.08537	876.4
167.14297	751.2
168.10191	767.4
169.10114	8497.3
171.11664	15218.1
172.12042	1627.6
173.0957	3094.4
173.11777	787.1
173.13258	27661.0
174.13554	4377.6
175.11172	6148.8
175.14806	16288.6
176.15115	1326.2
177.09148	1053.6
177.12759	5419.4
177.16479	5832.6
177.17706	743.3
179.07077	787.9
179.10612	1362.6
179.14305	1804.5
179.17889	1094.4
180.10182	7932.2
181.10225	1383.3
181.15785	928.1
183.11696	8122.7
185.09737	938.0
185.13271	20069.1
186.13626	4473.4
187.07513	736.7
187.1115	3812.6
187.14815	22419.4
188.1512	1713.9
189.12752	5272.9
189.16415	11479.7
190.16711	2966.9
191.10716	2817.9
191.14305	5659.6
191.17917	4671.3
193.12212	1586.1
193.15915	873.3
195.11682	3003.9
195.13661	1465.3
197.09488	889.2
197.13258	10185.4
198.13625	2731.0
199.11067	1214.5
199.14821	26997.8
200.11365	858.5
200.15154	4472.5
201.12715	3435.6
201.16391	22403.9
202.16719	3222.6
203.10635	1520.5
203.14314	4687.4
203.17975	8408.9
204.18323	991.9
205.12247	3679.7
205.15851	3548.3
205.19534	931.4
207.13725	3632.4
207.17447	3559.3
209.1163	737.2
209.13332	7050.2
209.15176	1034.9
209.19093	786.9
211.14862	10149.1
212.153	1581.8
213.07333	4573.0
213.12878	1452.7
213.16389	23426.6
214.16731	3332.0
215.14317	4379.5
215.17944	20579.3
216.18272	3183.0
217.12254	1718.6
217.15887	7992.9
217.19568	1474.1
218.15852	808.9
218.19431	886.2
219.13802	1386.7
219.17502	6351.0
221.15382	4352.0
221.19055	5740.1
223.1481	3126.8
225.12749	1060.4
225.16423	7988.0
226.16846	1558.6
227.14473	2091.4
227.17944	17997.9
228.1825	3416.9
229.12112	1026.6
229.15843	4747.8
229.19504	7689.3
230.19891	1094.3
231.13878	1720.1
231.17526	9071.6
231.21065	1597.0
232.17775	923.0
233.18979	7233.5
234.19322	1216.8
235.16934	1550.2
235.20558	2969.4
237.16331	4068.6
237.18457	1182.2
239.14211	1116.4
239.17964	11886.9
240.1825	1418.8
241.15855	1561.9
241.19492	21878.5
242.19775	3292.5
243.13983	954.5
243.17374	5012.8
243.20988	3986.3
245.18927	5658.1
245.22765	863.9
247.16911	1830.3
249.1096	8638.1
249.18404	3054.9
251.17871	8596.2
251.20123	5375.3
252.18079	1397.0
253.19525	19579.8
254.19958	4579.0
255.1739	1615.1
255.21054	23244.0
256.17834	825.5
256.21396	4609.2
257.15781	828.8
257.1897	8177.1
257.22363	1031.9
258.19296	1367.4
259.20514	9320.6
261.18475	3161.8
262.18402	762.6
263.20111	2564.7
265.15576	924.4
265.19507	1813.6
267.12039	863.8
267.21124	5508.0
268.21497	1120.0
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269.22577	5523.5
271.1738	1066.9
271.20557	18705.0
272.21072	2723.3
273.18527	5164.7
273.22092	16524.5
274.22449	3222.4
275.12552	1201.9
275.20099	3150.9
275.23599	1090.2
277.21701	3212.7
279.17874	782.4
279.21054	2933.5
281.19647	699.1
281.22632	7749.9
282.22922	1522.9
283.17151	1646.3
283.2056	1779.4
283.24036	5521.5
285.18762	749.9
285.22113	6301.8
285.25107	752.4
286.22495	868.3
287.20084	19273.4
287.23532	2944.5
288.14597	1504.6
288.20367	3601.4
289.21619	11275.3
290.21848	1531.3
291.2319	2984.7
293.19016	783.9
293.22562	1135.9
295.24164	4723.5
297.22144	4394.9
298.22037	799.2
299.20404	1003.3
299.23676	7468.0
300.24039	771.0
301.21579	3602.2
301.24991	872.4
302.2215	911.5
303.23083	3078.2
305.21255	1149.2
305.24609	1480.3
307.24088	3391.8
309.15887	1200.1
309.25687	1232.4
311.19986	1210.3
311.23642	1468.7
311.27359	984.7
313.25192	2816.5
315.23087	1743.5
317.24771	4549.2
323.27167	1400.0
325.25198	5207.8
329.24774	1387.5
329.28323	2952.9
335.27145	1212.8
337.2529	857.3
339.26825	2842.6
341.24545	1093.7
341.28424	2874.1
343.26245	1151.4
353.24722	1332.2
353.28531	1559.7
357.27841	3719.8
361.27402	1508.7
363.26636	2499.6
363.30466	13938.3
364.3082	1707.7
365.2822	1878.8
365.32211	1259.2
371.29535	1248.6
381.31631	69960.1
382.28006	1193.8
382.3201	22178.2
383.293	5634.5
390.31381	872.5
395.22354	1150.2
399.32718	101198.8
399.36575	1675.5
400.33011	26038.6
401.30557	4412.4
413.2341	3704.7
415.28622	1366.7
416.27988	6758.6
417.34094	34707.2
418.345	10622.7
431.24747	944.6
434.25705	10379.9
434.29669	933.2
435.24609	59283.9
435.3457	21048.2
436.24747	13532.6
436.31546	6230.6
436.35223	3000.7
437.19168	7704.1
437.25385	3495.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002H4
PEPMASS=435.344278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 56.06; sirius atomic difference: 4C, 8H); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465461, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5S)-5,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002H4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002H4
SCANS=1106
ADDUCT=[M+H]+
EXACTMASS=434.33697839
FORMULA=N/A
SPLASH=splash10-006t-0894100000-647e750eb7b052c58738
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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457.28171	69.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002H5
PEPMASS=435.344435
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 56.0601; sirius atomic difference: 4C, 8H); spectral match to CCMSLIB00005465461, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5S)-5,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002H5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002H5
SCANS=1107
ADDUCT=[M+H]+
EXACTMASS=434.33713518
FORMULA=N/A
SPLASH=splash10-0532-0984000000-52f22d16d43163d4b116
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002H6
PEPMASS=435.345009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 56.0607; sirius atomic difference: 4C, 8H); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465461, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5S)-5,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002H6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002H6
SCANS=1108
ADDUCT=[M+H]+
EXACTMASS=434.33770931
FORMULA=N/A
SPLASH=splash10-0002-0983000000-5d1f3c200b658fc226a7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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307.20264	111.0
307.24438	541.0
308.18961	83.0
308.23862	91.0
309.14648	139.0
309.2662	198.0
310.23389	108.0
311.23779	143.0
312.24722	88.0
313.14078	85.0
313.21072	138.0
313.25577	695.0
314.25735	153.0
315.23309	155.0
317.19681	89.0
317.24576	771.0
318.25693	146.0
319.26709	71.0
321.26108	546.0
322.11758	67.0
322.26746	213.0
323.20871	102.0
323.27435	731.0
324.27502	80.0
324.29388	100.0
325.20102	75.0
325.25818	399.0
326.25787	68.0
327.26343	195.0
329.20102	64.0
329.23755	148.0
331.26376	189.0
333.27716	94.0
335.26251	85.0
336.22672	66.0
337.24506	80.0
339.26645	363.0
340.23489	81.0
340.26608	169.0
341.2648	137.0
342.2225	66.0
342.26254	70.0
343.27307	236.0
351.29422	411.0
352.30664	174.0
353.25208	64.0
353.2865	111.0
356.27094	65.0
357.22217	79.0
357.25534	83.0
357.28635	136.0
358.26019	71.0
363.24445	289.0
363.30347	1950.0
364.30118	376.0
365.27866	75.0
366.27472	113.0
369.27167	70.0
369.31699	348.0
371.33353	74.0
373.21622	73.0
379.29761	415.0
380.30521	216.0
381.02835	81.0
381.16956	154.0
381.31229	11022.0
382.23587	105.0
382.31705	2835.0
383.25415	64.0
383.31299	383.0
384.32486	89.0
397.20264	92.0
397.30746	952.0
398.27966	121.0
398.31775	238.0
399.32358	19639.0
400.19315	96.0
400.32739	5921.0
401.22144	78.0
401.3349	810.0
402.29883	101.0
405.20609	64.0
415.32471	365.0
416.25851	107.0
416.30899	146.0
417.22495	243.0
417.33298	3598.0
418.164	82.0
418.3421	1202.0
419.33456	124.0
435.24136	68.0
436.21637	79.0
1229.68726	70.0
1727.02588	70.0
1794.07434	68.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002H7
PEPMASS=435.349133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 56.0648; sirius atomic difference: 4C, 8H); spectral match to CCMSLIB00005465826, "(3R,5R,7R,8S,9S,10S,12S,13R,14S,17R)-17-((R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002H7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002H7
SCANS=1109
ADDUCT=[M+H]+
EXACTMASS=434.341833148447
FORMULA=N/A
SPLASH=splash10-052b-3932100000-922c4150a0503825dda7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.06281	961.4
55.0185	1114.5
55.05507	5218.8
57.03428	1791.8
57.07064	2027.7
60.78414	1248.0
67.05454	13377.5
69.07024	10767.8
70.06571	1291.7
71.04998	1891.2
71.08617	2664.1
72.08126	1012.8
73.02944	1403.8
79.01581	933.2
79.05506	7542.2
81.07004	38903.3
82.07413	1970.9
83.04987	4836.7
83.08561	10529.2
84.08156	1744.0
85.06571	5474.7
86.09708	2372.6
89.06027	2072.5
91.05524	6877.1
93.06992	17848.1
95.04984	1515.0
95.08549	31425.6
96.08936	2286.2
97.06567	5491.3
97.10129	8362.6
99.04488	2076.0
99.08045	21740.0
101.06058	4644.5
102.1385	1111.0
105.06988	13749.7
106.0742	1679.7
107.0502	7297.1
107.08563	28044.8
109.06583	2734.5
109.10132	35235.6
111.04514	2910.8
111.08178	5452.0
113.06047	1238.3
113.0973	5205.2
115.07668	5372.6
117.0714	6553.3
119.08559	16486.7
120.0904	5086.1
121.06584	2517.5
121.1012	21494.6
123.04478	1334.3
123.08176	1949.5
123.11828	11431.8
125.06107	1270.2
125.09619	9647.2
126.02334	7663.9
127.11189	10205.2
129.07147	1539.0
131.08727	10917.6
133.06593	1286.3
133.10152	21355.7
134.10565	1524.9
135.08162	2410.0
135.117	14944.5
136.1214	1452.4
137.06126	2418.2
137.09789	4942.1
139.11299	1926.4
141.09178	1440.6
143.08733	7506.0
143.10793	2739.2
145.10141	27281.5
145.12378	1194.7
146.10571	1524.6
147.07008	1217.7
147.08179	1696.0
147.11694	21501.6
149.02518	1666.9
149.06168	1872.9
149.09807	4764.9
149.13318	11781.7
151.07732	2214.4
151.11322	2317.9
153.09213	2056.4
155.07216	1831.3
155.08801	1233.4
157.10097	10547.3
158.10622	1542.5
159.11667	27875.0
160.12181	5013.1
161.06084	1157.9
161.09715	2393.1
161.13231	17065.4
162.13741	2487.9
163.1123	3984.4
163.13666	1290.6
163.15024	5442.8
165.12914	2249.4
167.07237	2312.4
167.10829	1860.1
171.11732	9905.5
173.13489	15794.7
174.13766	1464.2
175.11383	1900.1
175.15094	8003.1
177.05647	2063.0
177.09361	1190.4
177.12865	2212.4
179.07266	1849.9
183.11935	6197.0
185.11952	2619.9
185.13542	10059.2
187.14888	11977.1
188.15378	1379.1
189.16574	4469.2
191.03561	1485.5
191.18242	1613.2
197.13548	4851.0
199.15157	12179.2
201.16412	10380.8
202.12483	1462.5
203.10925	1392.3
203.18239	1448.8
205.16174	1501.0
209.08281	1811.9
209.13512	2291.3
211.15077	7009.0
213.16429	14782.6
214.17001	4522.7
215.14606	1349.6
215.1796	11752.7
216.18567	1106.0
217.16251	2361.4
219.17645	2486.3
223.15128	1166.6
225.16756	5140.6
227.1463	1542.7
227.17926	12185.2
228.18521	2260.1
229.162	1955.0
229.19644	4470.3
231.14165	1221.0
231.17783	5678.3
239.18123	1577.8
241.19473	10164.3
242.20018	1693.2
245.19228	2728.3
251.18346	2099.8
253.19475	18091.1
254.20306	5630.9
255.18369	2054.1
255.21028	22176.2
256.18793	1323.2
256.21646	5948.8
259.20813	1681.3
269.23019	1973.6
271.06335	1423.6
271.21014	9861.4
272.21176	1815.7
273.19437	1877.9
273.22568	8468.9
274.22845	2073.8
275.20438	1466.9
281.22702	8721.4
282.23462	1496.6
283.24463	4381.0
289.22089	6834.7
291.2341	5122.7
295.24133	1630.9
299.20465	1564.5
299.2377	1636.5
301.25552	2425.4
305.25052	2077.4
307.24371	3595.2
325.25662	4853.5
340.11227	1385.9
343.26773	2707.3
355.23105	1642.1
355.27032	2355.1
363.31161	4631.1
363.47073	1319.5
365.0672	1491.3
381.31601	23039.8
382.32605	7663.9
399.32602	71485.8
400.32959	27623.0
401.33505	1779.4
417.33664	44533.4
418.34055	14669.4
423.30209	1567.7
437.21832	2468.7
437.30603	5022.8
447.34628	14019.9
448.35239	1514.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002H8
PEPMASS=435.346582
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 56.0623; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002H8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002H8
SCANS=1110
ADDUCT=[M+H]+
EXACTMASS=434.339281928313
FORMULA=N/A
SPLASH=splash10-014i-5893800000-54d1d5f5cbc676abab74
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05465	2940.9
81.07052	33289.9
95.08614	7071.5
97.06543	6322.9
99.08089	51401.1
102.97767	2812.6
105.07053	3152.6
107.086	7810.1
109.10187	14148.4
113.0966	4324.2
119.08594	3208.2
121.10135	5967.1
127.11195	34036.5
131.08572	5385.7
133.1015	7669.1
135.11694	4573.5
145.10121	11131.3
147.11678	10359.0
149.13251	7100.1
157.10123	6206.9
159.11725	10810.7
161.13235	6675.7
171.1172	5507.4
173.13231	10214.0
175.14735	4192.9
187.14793	5598.8
197.13243	4089.8
199.14772	5920.7
201.16519	4661.2
213.16325	8088.8
215.17906	4565.5
221.13362	2501.2
227.17935	5043.6
231.17477	4061.2
253.19534	23158.8
255.21071	41008.8
269.4111	2494.5
271.20572	41815.9
273.22021	21479.2
283.24319	12234.6
284.33572	2615.0
289.21652	7925.4
301.25278	5608.3
307.24042	6963.3
308.50247	2911.4
309.3699	3591.1
325.25357	3830.9
326.85693	3232.1
363.30756	5638.9
381.31485	14371.1
399.3251	15107.3
417.3363	174194.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002H9
PEPMASS=435.347097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 56.0628; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H); spectral match to CCMSLIB00005464953, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002H9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002H9
SCANS=1111
ADDUCT=[M+H]+
EXACTMASS=434.33979721
FORMULA=N/A
SPLASH=splash10-000t-1879300000-e3b76c69d397832580b3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0547	67.0
81.06955	274.0
83.08781	150.0
85.06487	268.0
85.10055	29.0
86.10377	30.0
88.92735	16.0
89.06066	82.0
91.05194	23.0
93.06995	160.0
94.48258	19.0
94.75607	13.0
95.08387	215.0
96.05276	30.0
96.09045	44.0
96.23941	20.0
97.10108	61.0
98.83523	15.0
98.98513	67.0
99.08009	137.0
100.08303	100.0
102.06708	36.0
103.05107	39.0
107.08639	322.0
109.06477	25.0
109.10208	404.0
111.08373	30.0
113.0961	182.0
113.13256	54.0
115.07047	62.0
116.68938	20.0
117.0684	49.0
118.0728	29.0
119.08574	283.0
120.08974	36.0
120.76367	16.0
121.1013	466.0
122.10507	20.0
123.03802	29.0
123.07391	23.0
123.11492	283.0
125.09686	123.0
125.41067	12.0
125.67819	13.0
125.82742	55.0
129.06876	167.0
130.0741	59.0
131.07355	82.0
131.08698	108.0
132.09329	71.0
133.1017	196.0
135.11679	262.0
136.12085	66.0
136.89798	21.0
137.13094	64.0
137.29276	19.0
137.90274	38.0
140.99132	28.0
141.06923	43.0
142.07562	97.0
143.10663	359.0
143.14104	25.0
144.13087	24.0
145.10168	258.0
147.11731	530.0
148.11836	37.0
148.94295	13.0
149.09695	66.0
149.13246	207.0
150.33606	14.0
151.0743	254.0
153.16194	25.0
155.05621	24.0
155.08237	28.0
156.09232	57.0
157.08308	27.0
157.10234	82.0
157.12784	49.0
158.10585	34.0
159.0811	19.0
159.11574	183.0
160.1261	46.0
160.98631	28.0
161.09888	44.0
161.13185	298.0
161.31006	18.0
161.67612	20.0
162.14223	52.0
162.41383	20.0
162.99899	13.0
163.15059	231.0
164.07089	29.0
165.07077	42.0
165.09546	59.0
165.16335	64.0
166.70718	28.0
168.09656	33.0
168.90727	20.0
169.10333	36.0
169.15956	39.0
169.61409	18.0
170.10812	32.0
171.12408	43.0
173.13608	191.0
173.21004	35.0
174.18735	40.0
175.06998	19.0
175.10617	17.0
175.14655	149.0
175.56372	18.0
175.97774	18.0
177.12581	31.0
177.16182	231.0
178.1682	84.0
179.10437	33.0
180.05055	36.0
181.09984	75.0
181.15245	50.0
182.09332	25.0
182.11038	44.0
182.13107	39.0
183.08296	32.0
183.12224	35.0
184.1129	24.0
185.13365	163.0
186.13799	39.0
187.14871	126.0
188.1559	34.0
189.16272	292.0
191.11095	87.0
191.14384	53.0
191.17996	64.0
192.18112	30.0
193.16316	32.0
193.6165	15.0
195.1723	39.0
196.1273	36.0
197.02104	27.0
197.07828	79.0
197.13719	82.0
197.36772	16.0
197.38977	31.0
198.1394	28.0
199.14792	289.0
200.08232	20.0
201.16368	382.0
202.14963	27.0
202.89059	54.0
203.1407	131.0
203.17891	131.0
204.14816	63.0
204.18158	36.0
205.12148	46.0
205.16278	138.0
207.21265	29.0
209.1349	14.0
209.15794	17.0
211.14742	112.0
212.14888	65.0
213.16545	243.0
214.16414	40.0
215.14038	47.0
215.1792	99.0
216.1752	39.0
217.15858	322.0
217.19357	26.0
218.15872	66.0
218.19632	13.0
219.1732	130.0
220.17714	63.0
221.18887	157.0
222.19617	32.0
222.97534	41.0
223.15251	27.0
223.17233	24.0
225.16089	115.0
226.17169	29.0
227.17462	39.0
229.15729	181.0
229.18678	55.0
230.16882	34.0
230.20053	18.0
231.1738	240.0
231.209	23.0
231.89053	20.0
232.1788	81.0
233.15816	28.0
233.18956	244.0
233.83165	11.0
234.85835	19.0
235.1449	23.0
236.10129	34.0
236.15915	30.0
237.10785	33.0
237.14714	26.0
237.18512	44.0
238.16078	37.0
239.17944	90.0
241.16084	27.0
241.19495	39.0
241.34557	11.0
242.19934	27.0
243.17599	128.0
243.21495	76.0
244.18422	42.0
245.12955	29.0
245.19153	51.0
246.19295	29.0
247.1655	117.0
247.20123	65.0
248.20483	24.0
249.17844	24.0
251.17824	19.0
253.19398	282.0
255.10132	29.0
255.15036	18.0
255.20915	141.0
256.16251	36.0
256.20749	33.0
257.15405	66.0
257.18857	89.0
257.22458	26.0
257.94611	27.0
258.19705	33.0
258.22592	26.0
259.16904	41.0
259.20428	26.0
260.83777	28.0
261.22263	45.0
262.19022	28.0
263.12613	34.0
265.1066	43.0
265.18915	31.0
267.21078	105.0
269.15164	24.0
269.19028	105.0
269.23376	48.0
271.14157	30.0
271.20761	544.0
271.40341	27.0
272.20502	96.0
273.22189	142.0
274.22836	40.0
275.23874	46.0
275.94327	23.0
281.13492	39.0
281.22391	178.0
281.27109	40.0
282.23126	37.0
283.20831	34.0
283.23831	190.0
283.26688	38.0
284.20746	34.0
284.2453	20.0
285.21539	22.0
285.25134	30.0
286.18268	19.0
287.21399	22.0
288.23157	14.0
289.18912	28.0
289.21399	58.0
289.24789	66.0
291.24481	37.0
293.20209	27.0
295.24048	135.0
296.12387	46.0
297.22357	88.0
297.25113	90.0
298.22208	50.0
298.49814	35.0
299.23752	831.0
300.2439	77.0
301.25204	96.0
303.23706	27.0
307.23657	74.0
311.26495	89.0
312.24161	27.0
313.07297	23.0
313.20499	34.0
313.254	181.0
313.72058	25.0
314.25934	46.0
314.48901	17.0
315.26089	25.0
315.76505	12.0
315.93796	11.0
315.9931	14.0
316.23157	34.0
317.17792	38.0
318.25006	20.0
320.11288	14.0
321.25287	31.0
323.27307	81.0
324.13385	25.0
324.27084	22.0
325.1713	60.0
325.24869	110.0
327.25684	71.0
329.17078	22.0
329.28857	66.0
330.28366	13.0
335.17868	25.0
339.224	23.0
339.26865	125.0
340.38147	17.0
341.138	11.0
341.27396	29.0
341.98083	16.0
343.19717	38.0
345.1391	17.0
345.271	25.0
348.97742	38.0
351.29654	24.0
352.31274	24.0
353.22504	20.0
356.25412	26.0
357.22546	26.0
358.22934	25.0
358.27869	34.0
361.1922	74.0
362.19931	28.0
363.3035	382.0
364.30426	45.0
365.29645	48.0
369.31763	173.0
370.32669	106.0
373.22101	56.0
375.2182	114.0
375.66138	43.0
376.22205	19.0
377.18631	48.0
378.19983	15.0
378.93726	18.0
379.21188	25.0
380.58838	44.0
380.71881	36.0
381.22266	35.0
381.31586	2521.0
381.59802	34.0
381.79633	26.0
382.26846	26.0
382.31775	492.0
383.26892	36.0
383.31332	58.0
383.34531	33.0
383.41071	13.0
384.34085	27.0
388.34018	25.0
391.33792	82.0
396.29254	82.0
397.30948	298.0
397.35803	27.0
398.6441	37.0
398.84637	19.0
399.03299	18.0
399.21967	40.0
399.32623	3552.0
399.4007	37.0
399.55215	18.0
399.60263	11.0
399.84479	23.0
400.08951	22.0
400.19028	19.0
400.23715	12.0
400.32983	800.0
401.29874	25.0
401.3457	128.0
401.49048	20.0
401.746	25.0
402.31216	22.0
402.34442	19.0
402.78918	15.0
403.0809	15.0
403.21103	16.0
406.16638	27.0
413.21857	14.0
413.64072	31.0
414.25058	28.0
414.32178	19.0
415.30313	43.0
415.49933	24.0
417.28119	18.0
417.3363	445.0
417.38348	32.0
418.34338	168.0
418.49542	21.0
419.35141	53.0
422.3959	20.0
433.18161	26.0
434.13092	31.0
434.27991	16.0
434.32538	76.0
435.17422	45.0
435.23401	591.0
435.3017	52.0
436.23734	113.0
436.29132	29.0
437.21716	49.0
437.25122	66.0
437.33783	134.0
438.26187	38.0
438.2923	44.0
438.3436	118.0
439.07443	13.0
439.22809	170.0
439.3569	27.0
453.16458	21.0
457.80029	12.0
487.25436	37.0
583.25244	32.0
621.41522	24.0
654.74475	30.0
657.2937	24.0
1790.51514	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HA
PEPMASS=436.305106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 57.0208; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HA
SCANS=1112
ADDUCT=[M+H]+
EXACTMASS=435.297805643507
FORMULA=N/A
SPLASH=splash10-0ufr-1963300000-442013fe5125325f01f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.35386	63502.1
62.78298	64795.6
67.05508	391653.1
69.03397	153626.0
69.07065	122256.5
71.67711	75881.3
76.04002	1116564.2
79.05482	468771.7
81.07049	1013498.8
83.08596	303986.0
88.38716	81664.0
91.05479	422889.6
93.06578	83118.0
93.07041	1017407.8
95.08604	1393627.4
97.06487	119175.0
98.39455	73298.4
98.43361	80010.1
105.07023	1661082.6
107.08584	2025110.8
109.10143	1378314.4
111.08095	462508.4
115.05484	77073.0
117.06989	250584.2
119.08562	1824146.0
121.10129	2332811.5
123.08027	190613.2
123.11657	370429.1
129.06961	124920.9
131.08556	842928.9
133.10123	1807501.4
135.11679	2106939.2
135.12701	106201.4
136.26863	72810.0
137.0961	185598.8
138.09132	97799.7
141.06998	110677.9
141.46352	70503.2
143.08531	595859.7
145.10103	1550251.2
147.11668	2363580.8
149.09596	150318.6
149.13249	1247474.6
152.10649	111602.3
155.08549	442081.5
156.06458	95716.8
156.09213	121075.4
157.10098	1242605.4
158.08054	101250.2
159.11679	2066921.8
161.09586	118758.2
161.13237	2243897.8
163.11163	512074.8
163.14778	423055.4
169.10136	396097.0
171.11644	1542707.6
173.09584	88119.6
173.13235	2726378.0
175.11183	289560.1
175.14792	1486452.4
177.12752	319677.8
177.16364	237462.0
179.1433	93323.6
181.1017	142921.0
182.10866	114206.4
183.1167	465736.1
185.13239	962924.1
186.11224	109493.1
187.11145	84512.0
187.1481	1787813.9
189.12772	500459.6
189.16331	1003189.9
191.1432	167084.1
195.11644	177186.7
197.13234	1235608.4
198.11205	215643.4
199.14796	1443818.2
201.12636	119945.9
201.1635	2199771.0
203.14285	421823.9
203.17932	264799.1
209.13191	252925.7
210.11337	153809.5
211.14796	811748.2
213.16377	1108957.8
215.1431	2137486.8
215.17876	2166724.0
217.15865	611400.9
223.14813	130952.1
224.12721	239674.0
225.16351	1050473.8
226.14322	121746.3
227.17842	601122.1
229.15866	1089838.0
229.19507	242791.9
231.17393	419892.1
237.16325	298802.9
238.1438	533152.4
239.17908	254278.0
241.19521	175031.4
243.17404	942237.2
245.18942	129254.1
250.14206	122773.1
251.17924	587589.4
252.1586	373166.4
252.18597	111596.2
253.19356	163409.3
255.21103	195528.6
257.18845	165112.1
264.15933	159755.7
265.19431	456016.8
266.17398	145601.8
267.21078	668802.4
269.19006	121769.9
278.17505	142855.1
279.20911	158875.7
280.1904	127850.2
281.22601	1805305.4
283.21017	309070.6
283.24152	6783574.0
290.17511	353539.2
292.1904	273819.2
297.25702	764133.8
304.19052	187360.9
306.207	188341.3
307.24146	5310104.5
318.20624	202335.3
325.25211	12945506.0
343.26376	127127.5
382.27264	554572.1
400.28409	14838485.0
418.29437	1435783.0
436.30627	120458.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HB
PEPMASS=436.306549
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 57.0222; sirius atomic difference: 2C, 3H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HB
SCANS=1113
ADDUCT=[M+H]+
EXACTMASS=435.2992490722661
FORMULA=N/A
SPLASH=splash10-03fu-1942100000-f6cd0ca3b32edcae3c33
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05404	3497.5
70.06462	2203.2
72.08058	5404.9
76.03919	12986.3
79.05426	3234.0
81.06985	6899.4
82.99964	2033.1
86.09619	4402.1
93.0696	3737.0
95.08542	7304.6
105.07026	2488.3
107.08532	9427.6
109.10096	7409.5
111.08054	4062.9
119.08552	5200.1
120.08103	5057.5
121.1013	10052.8
133.10121	4717.2
135.11665	8422.2
145.10158	4575.6
147.11665	11956.1
149.13243	6261.5
157.10176	2718.7
159.11694	7325.8
161.13277	7254.2
163.10982	2839.8
163.1485	4111.4
164.10719	68917.2
171.11694	5099.3
173.13255	5057.5
175.14835	7320.6
185.1326	3238.2
187.14833	6761.7
189.1635	5099.3
192.10214	58068.8
197.132	7651.2
199.14853	6797.5
200.15257	2609.5
201.16402	8263.9
203.14236	3093.2
211.14876	5175.2
213.16469	6181.8
215.14403	11048.6
215.17981	8867.2
217.15921	4180.5
224.12766	3012.8
225.1651	5342.0
227.18042	3182.5
229.15959	5755.2
231.17403	4465.3
232.2057	3899.5
238.14435	3449.6
243.17371	4227.9
249.94212	2232.0
267.21252	3105.7
281.22757	6473.6
283.24292	34280.2
292.19223	3673.4
293.16507	3581.5
306.18011	3792.3
307.24271	22426.9
325.25375	52887.0
400.28598	32038.2
418.29407	5294.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HC
PEPMASS=437.341058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 58.0568; sirius atomic difference: 7C, 6H, -2O; buddy atomic difference: 7C, 6H, -2O); spectral match to CCMSLIB00005722636, NCGC00380239-01!16-hydroxy-4,4,8,10,14-pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one [IIN-based on: CCMSLIB00000848752] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HC
SCANS=1114
ADDUCT=[M+H]+
EXACTMASS=436.333758147161
FORMULA=N/A
SPLASH=splash10-0a4r-2930100000-39f33bec946b5cd61583
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05489	5206.9
57.07061	2411.4
59.04987	1409.2
63.11439	1302.2
67.05484	9743.7
69.07055	14525.5
74.09656	1580.0
79.05496	5838.8
81.07043	30452.6
83.0497	12448.8
83.08617	6550.1
85.06523	2603.3
88.80732	1266.3
91.05463	5906.9
93.0704	26048.6
95.08597	64165.1
97.06519	2444.2
97.10165	4661.3
97.79063	1202.3
99.08082	2792.0
101.06005	1307.8
105.07026	22794.8
107.08585	51545.9
109.03913	1305.0
109.06508	2916.8
109.10148	78055.7
111.08058	9107.9
111.11712	3066.9
117.06991	2606.2
119.08569	47617.3
121.06498	1712.0
121.10141	48715.2
123.08088	3811.8
123.11698	18798.1
124.03316	1545.1
125.09628	6065.7
131.08546	14962.0
133.01843	1499.0
133.1012	44558.4
135.08073	2222.7
135.11684	32650.6
137.09636	11961.0
137.13242	5017.0
139.1115	3437.0
143.08548	6617.8
145.10121	27925.2
147.11679	37339.1
149.09662	5802.0
149.13255	25212.4
151.11195	6321.0
151.14828	1765.8
153.09096	4779.7
155.08447	2343.0
155.10643	3798.4
157.10109	13039.4
159.08015	1409.5
159.10207	2471.2
159.11674	38005.6
161.09587	3760.1
161.13228	27574.1
161.14627	2090.0
163.11162	5245.0
163.14806	13866.6
165.09175	1412.5
165.12749	3724.9
169.10091	4741.4
171.1171	15872.6
173.09602	2825.2
173.13252	33182.5
175.11189	5306.2
175.14818	28560.5
177.12727	4068.3
177.16368	14011.6
179.10677	1776.0
179.1434	2754.4
183.11635	7022.6
185.13264	13184.9
187.11244	1941.3
187.14821	18607.0
189.1277	3461.0
189.16351	32508.6
190.13535	1328.4
191.14282	6577.9
191.17955	5340.4
193.09875	1321.9
193.15895	4785.6
195.11679	2002.8
196.12483	1547.3
196.63974	1196.4
197.133	8925.4
199.14793	14569.7
201.13083	5657.4
201.16379	40651.6
203.14397	8718.3
203.17923	20249.4
205.15936	6547.1
207.17473	1912.3
209.13258	3113.7
210.18251	1170.8
211.14828	7632.4
213.12749	1519.6
213.16377	11666.7
215.14261	4903.6
215.17955	22126.0
217.15829	14318.1
217.19547	5848.4
219.17455	6149.6
221.15495	1581.2
223.14847	2963.4
225.16324	6308.1
227.14328	1186.4
227.17857	6384.1
229.15828	4500.9
229.19502	7319.3
231.17322	6944.8
231.21031	1595.2
231.67978	1163.9
233.15623	1597.6
233.1902	3515.6
235.16963	2356.5
237.16379	2826.3
239.17897	3313.0
241.15997	1376.8
241.19455	4098.9
243.17389	4512.7
243.21043	5166.6
249.16209	1919.3
251.17886	2010.1
253.19472	4566.7
255.17885	1458.8
255.21031	4948.5
257.19022	3312.7
259.16702	1238.6
259.20441	1595.4
261.18512	1891.3
265.19446	2319.6
267.17682	1590.1
267.2114	4361.3
269.18994	3571.3
269.22638	4542.5
271.20569	2761.6
273.18481	3525.4
273.2178	1839.4
275.20233	1997.2
279.2117	2425.8
281.19043	1463.3
281.22296	2761.0
283.20563	3401.7
283.24365	3390.5
283.33026	1251.3
285.1853	3803.4
285.2197	2684.4
287.20154	2567.2
293.22644	2174.8
295.2041	1829.8
295.2413	2268.6
297.22046	2062.1
299.20184	3104.6
299.23596	1633.7
305.22699	1476.8
307.24149	2080.1
309.22159	2079.0
311.23883	2166.4
313.21658	3782.1
321.25937	1827.0
323.2366	1921.0
325.25342	1577.7
327.23041	3513.8
335.27316	4449.4
341.25082	1353.5
353.24698	1508.6
355.26437	1749.1
367.26181	1510.8
377.27164	1970.7
379.30243	1979.9
381.28235	1654.9
401.31946	2370.0
405.75333	1146.9
419.32935	11908.4
437.19339	47579.6
437.27283	3058.7
437.34106	49253.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HD
PEPMASS=437.340637
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.4335
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 58.0563; sirius atomic difference: 7C, 6H, -2O; buddy atomic difference: 7C, 6H, -2O); spectral match to CCMSLIB00000854973, NCGC00380944-01_C30H46O3_(3beta,5xi,9xi,13alpha,17alpha,18xi)-3-Hydroxy-13,28-epoxyurs-11-en-28-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HD
SCANS=1115
ADDUCT=[M+H]+
EXACTMASS=436.33333721
FORMULA=N/A
SPLASH=splash10-0abi-1942200000-8efdbb3c4d27aa18e13d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05407	470.0
81.02292	111.0
81.06832	1797.0
82.07426	164.0
83.08507	996.0
85.2981	117.0
88.66386	113.0
91.05369	147.0
93.07076	993.0
95.08575	1802.0
96.0902	204.0
96.76651	68.0
97.10059	402.0
98.0707	148.0
100.76433	104.0
105.06965	1900.0
106.06083	193.0
106.73486	55.0
107.08467	2104.0
108.09271	132.0
109.10183	2191.0
111.11523	91.0
115.05454	220.0
117.06835	276.0
119.05841	190.0
119.08437	1993.0
120.08655	441.0
121.10132	2364.0
122.09834	212.0
123.11535	945.0
125.09684	188.0
127.11421	186.0
128.06241	217.0
129.07108	1051.0
131.08528	983.0
132.08942	63.0
133.05826	198.0
133.10405	2747.0
133.2706	143.0
134.10464	346.0
134.9628	128.0
135.11824	1118.0
137.13107	193.0
138.10056	151.0
139.12091	146.0
140.004	72.0
140.97189	145.0
142.0762	195.0
142.9902	183.0
143.05838	112.0
143.08615	608.0
145.05917	210.0
145.10178	1891.0
146.10576	523.0
147.11671	1596.0
148.10687	157.0
149.13615	653.0
151.11009	141.0
151.14217	124.0
152.98984	434.0
153.07439	163.0
154.91606	239.0
155.08562	480.0
156.09677	373.0
156.43311	174.0
157.10132	2216.0
158.11766	90.0
159.08151	82.0
159.1161	1428.0
160.11966	381.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HE
PEPMASS=437.341213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 58.0569; sirius atomic difference: 7C, 6H, -2O; buddy atomic difference: 7C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HE
SCANS=1116
ADDUCT=[M+H]+
EXACTMASS=436.33391257
FORMULA=N/A
SPLASH=splash10-000i-0884900000-aa536d29a0b70fadd745
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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563.34937	17.0
608.28851	20.0
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762.61328	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HF
PEPMASS=437.342609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 58.0583; sirius atomic difference: 7C, 6H, -2O; buddy atomic difference: 7C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HF
SCANS=1117
ADDUCT=[M+H]+
EXACTMASS=436.33530912
FORMULA=N/A
SPLASH=splash10-01p9-0898800000-c1fa83ff4ff6ea8b7061
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1916.46631	20.0
1935.35425	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HG
PEPMASS=438.321014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 59.0367; sirius atomic difference: 2C, 5H, 1N, 1O; buddy atomic difference: 2C, 5H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HG
SCANS=1118
ADDUCT=[M+H]+
EXACTMASS=437.313714404297
FORMULA=N/A
SPLASH=splash10-0iml-2946400000-5b9b1a93fbadc91fd5ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.81739	357.0
55.92224	328.1
57.06965	396.5
57.78419	292.4
59.12846	317.2
59.30224	337.3
62.43922	302.4
65.92536	322.5
66.01804	351.0
67.28503	355.2
71.08535	560.5
77.565	327.0
81.06974	662.4
83.08511	362.8
85.10055	328.6
89.05959	724.9
95.08518	877.0
97.06468	416.5
97.10067	907.5
100.07504	636.7
107.08514	1083.3
109.1009	1491.0
112.53522	322.1
119.08518	415.8
121.10035	1329.6
123.11667	994.7
124.6511	356.0
125.09518	723.6
126.18509	378.5
133.0856	855.3
133.10081	967.3
134.64919	353.1
135.11595	1628.7
137.13155	571.0
142.08536	429.8
143.06982	627.5
145.10094	1034.3
147.11636	1236.3
147.78798	335.7
149.09554	1497.6
149.13197	709.6
153.12669	2355.7
157.1001	365.0
158.08064	1008.7
159.11681	747.1
161.09657	624.9
161.13205	2406.6
163.11096	571.1
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173.13121	405.2
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179.14272	965.8
183.10057	522.9
185.13177	1292.1
187.14694	600.5
190.16679	339.6
191.10617	694.2
199.14764	913.5
201.12762	554.4
201.16368	589.9
203.14212	1411.2
203.17856	367.3
204.18202	377.6
205.19475	630.9
213.16331	622.7
217.1575	436.4
219.13763	829.6
221.15347	1002.4
221.18982	938.3
224.16486	844.9
226.14395	582.5
227.1431	339.1
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239.14758	416.5
241.15822	666.0
243.2104	995.7
245.15402	965.1
257.08148	337.8
259.16837	1089.4
262.17908	411.0
283.24203	1722.7
289.02051	352.2
297.25613	524.9
300.26794	415.3
301.25113	1034.9
307.24399	678.6
318.27841	2660.4
325.25171	1954.7
342.28006	534.8
343.26205	5946.3
360.28821	2668.4
361.27246	2999.7
378.29834	4375.3
379.2832	1165.1
385.00806	373.8
396.3075	725.7
402.29861	3376.6
420.30566	3044.9
438.05231	2007.6
438.14081	611.4
438.22659	1839.4
438.30051	2464.5
438.34354	2006.6
439.04535	842.8
439.14725	419.5
440.05951	491.4
442.8833	361.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HH
PEPMASS=438.320801
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 59.0365; sirius atomic difference: 2C, 5H, 1N, 1O; buddy atomic difference: 2C, 5H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HH
SCANS=1119
ADDUCT=[M+H]+
EXACTMASS=437.31350078125
FORMULA=N/A
SPLASH=splash10-000i-1933300000-4d13bf736ccab68bf07c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.76188	879.8
62.19398	1021.3
64.98666	910.2
81.06976	3098.7
81.46817	941.5
83.08513	911.7
93.06936	2245.6
95.085	4457.5
97.06422	1895.7
97.10056	2234.4
100.07509	2627.6
102.67361	898.1
103.82478	823.4
105.06947	1574.7
107.08517	4867.8
109.10041	2795.6
119.08498	2868.3
121.10076	5061.7
123.11625	2879.5
125.05933	1403.6
125.09602	3911.5
128.06963	906.3
131.08476	1562.2
133.10072	3330.2
135.11659	5712.6
143.06969	1524.7
143.08438	904.7
145.10114	3418.5
147.11658	4163.8
149.09593	3911.6
149.13246	3320.1
151.11137	1840.9
153.127	7176.1
157.10089	1276.4
158.08101	1293.3
159.11642	2723.8
161.13235	9209.4
163.11115	1288.7
163.1476	1975.0
165.12733	1621.2
166.12175	1515.4
167.10548	1365.8
173.0956	869.6
173.13245	2426.4
175.14774	3443.7
177.12773	885.6
179.14224	1601.3
182.15303	911.5
184.13274	854.0
185.13232	4646.1
193.58044	962.5
199.14766	2766.9
201.12622	1789.0
201.16321	1531.2
203.14265	4024.8
203.17856	1590.3
205.19385	902.6
206.47932	1028.4
213.16153	1635.6
213.22348	892.9
217.1572	1508.2
217.36745	879.2
219.13707	1909.4
219.17555	850.8
221.15309	2754.4
224.16524	1380.2
226.1441	1009.1
227.14177	1310.2
229.1586	839.3
229.19388	2416.6
243.20949	893.2
245.15233	2646.2
247.20454	1473.7
283.24255	3927.7
297.25687	847.5
299.63345	923.2
301.25339	2318.5
307.24237	1585.6
318.27856	13332.0
325.25153	2659.7
336.28891	1516.2
342.27945	1488.5
343.26279	5213.7
360.28824	4203.0
361.271	1923.5
378.29987	7608.8
396.3082	1488.9
402.29825	1751.1
404.52017	835.9
431.99625	2804.7
438.05295	15086.5
438.10443	1231.3
438.23843	2266.7
439.06201	13399.5
439.1145	3667.7
440.052	1990.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HI
PEPMASS=438.321339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 59.037; sirius atomic difference: 2C, 5H, 1N, 1O; buddy atomic difference: 2C, 5H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HI
SCANS=1120
ADDUCT=[M+H]+
EXACTMASS=437.314039305907
FORMULA=N/A
SPLASH=splash10-0081-2912100000-65099e82528e89c2cdac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05453	4254.5
81.07	10755.1
83.04914	1779.7
83.08576	4100.6
83.28453	1631.0
85.10138	7923.0
88.03963	2203.9
89.05989	13308.2
91.05466	3377.1
93.06998	4672.0
95.04949	2428.7
95.08583	12279.0
97.0653	2256.5
97.10133	4220.4
100.07617	2630.6
103.03927	4779.1
103.0756	2145.3
105.06987	5111.3
107.08573	11319.6
109.06477	3787.4
109.10136	8822.9
111.08054	4538.6
113.06028	1705.4
117.07001	1887.5
119.08578	7847.1
121.06537	2740.1
121.10102	9145.0
123.08057	2390.9
123.11678	7483.3
125.09637	4266.0
128.07007	1770.4
131.08592	3278.7
133.06512	2528.1
133.08568	10306.4
133.10156	7523.0
135.08029	3117.2
135.11694	10345.7
137.09717	2044.4
137.13293	3511.5
143.08621	3618.7
145.10118	9443.3
147.08051	2538.2
147.11696	5944.4
149.09669	7508.2
149.13272	4640.6
151.1125	2118.8
151.14836	1831.3
153.12772	5864.2
156.59273	1711.9
157.10103	2149.9
158.08176	2550.5
159.11752	8666.1
161.09583	2591.1
161.13274	10961.2
163.11208	3518.7
163.149	2187.4
165.09088	1910.4
165.12733	1871.7
167.10643	2003.0
169.10011	1995.5
171.11714	4743.6
173.13251	3587.7
175.14867	4276.4
177.12833	2353.5
177.16409	2463.8
179.10799	2159.0
179.14284	2685.4
182.15477	2352.4
183.10147	1854.0
185.13321	5425.0
187.11116	4028.5
187.14928	2597.2
191.14307	1996.4
193.12247	3087.7
199.11266	2325.0
199.14902	6200.6
201.1273	2889.5
209.13567	2355.6
213.16293	3247.1
219.13687	1983.7
221.15453	2380.9
225.12946	2134.4
239.14915	6248.4
255.14015	1872.8
273.18417	2381.6
283.24377	5484.8
307.2424	2479.3
318.28018	9241.8
325.25311	2836.2
329.21036	3688.3
339.1965	2179.4
343.26334	7496.4
357.20499	2394.7
361.23526	2869.4
361.27524	6451.1
378.30032	7564.9
379.28476	5525.1
389.23096	3139.8
397.23795	3238.1
402.30273	9309.2
406.20966	2191.3
420.31082	23246.2
421.35101	3900.3
438.23422	6125.0
438.32071	10292.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HJ
PEPMASS=438.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 59.0657; buddy atomic difference: 5C, 5H, 3N, -3O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HJ
SCANS=1121
ADDUCT=[M+H]+
EXACTMASS=437.3427
FORMULA=N/A
SPLASH=splash10-0pba-2930000000-ea80c3bee45e41f95f45
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.00043	3935.6
53.03932	9175.7
55.05497	128543.4
55.49923	5064.0
57.03433	8944.5
57.07069	74854.1
59.04991	20203.2
65.03899	6255.8
65.8446	9550.5
67.05501	185220.1
69.0342	7698.8
69.07059	305298.2
70.34028	4062.5
71.04647	5869.5
71.04989	50601.8
71.0533	5777.5
71.08644	34032.0
77.03904	9279.4
79.05487	115521.3
81.07053	654302.4
82.07394	5191.4
83.04966	40247.7
83.08114	9314.5
83.08616	253727.4
85.06538	44744.5
85.10191	8352.0
91.0546	93081.6
92.19574	4319.7
93.07047	445182.0
94.07374	6667.8
95.04972	21302.9
95.08609	1146216.4
96.08949	30353.1
97.06538	80278.7
97.10174	146053.8
99.08105	92762.0
105.07037	422395.5
106.07387	17445.9
107.08602	870533.1
108.08958	19278.2
109.06539	23312.2
109.10165	1101889.0
110.10515	22986.8
110.53394	4392.5
111.08089	71276.8
111.11726	63365.6
113.09677	22735.9
115.05473	5995.3
117.07034	65912.4
119.08592	759536.1
120.08923	17205.3
121.10157	899366.6
122.1049	23890.3
123.08083	194010.4
123.1172	482526.6
124.12064	20338.0
125.09659	109219.0
125.13292	20817.3
126.70107	4292.5
127.11189	42809.5
128.06165	6736.9
129.07033	29867.6
131.08575	257585.6
133.10147	774241.3
134.10466	25072.8
135.08122	49959.8
135.1171	866681.1
136.12064	25552.5
137.0963	90925.5
137.13275	231632.6
138.13652	9305.1
139.07559	4481.3
139.11217	64512.9
141.07066	7423.2
143.086	95820.5
145.10143	506997.7
146.10487	11118.9
147.11708	772291.9
148.1207	23543.6
149.0965	56744.1
149.13274	579358.9
150.13562	8266.1
151.076	5268.1
151.11195	74653.1
151.14827	68498.3
152.15189	4860.6
153.09067	6246.4
153.12752	42389.2
155.08606	21558.3
157.1015	176269.3
159.1171	568617.3
160.12143	19832.1
161.09659	28404.3
161.13274	805512.8
162.1367	8894.8
163.11214	66899.7
163.14836	414196.8
164.15239	7099.6
165.09183	6609.1
165.1277	52519.0
165.16385	10031.0
167.14336	5959.4
169.10127	52880.7
171.11707	285158.7
172.12387	8717.6
173.09666	19250.5
173.13272	571440.2
174.13768	28630.3
175.11388	50851.5
175.14841	653761.6
176.1524	23019.1
177.09116	6355.5
177.12798	144564.0
177.16403	285849.4
179.10616	4635.1
179.14314	76447.0
179.17944	5220.2
181.10199	4746.4
181.12106	4679.1
183.11725	82739.8
185.1329	275413.2
186.1389	9727.5
187.11305	20843.2
187.14841	756063.2
188.15207	60952.6
189.12791	127308.5
189.16408	643609.8
190.16795	40249.0
191.14337	224019.8
191.17973	191308.5
192.18349	20450.4
193.12299	7546.4
193.15927	72866.2
195.11769	24752.7
197.13293	96118.9
198.73949	4204.1
199.14842	286439.0
200.15398	5761.1
201.12727	32446.9
201.16408	1046121.1
202.1678	67254.7
203.14371	133893.3
203.17973	509267.9
203.20767	6714.9
204.18309	34874.1
205.12411	4689.6
205.15912	172540.2
205.19559	85663.8
206.19841	7231.9
207.12161	4765.0
207.17386	39922.4
209.13309	40920.7
211.14822	102638.3
212.15462	6516.0
213.1642	292915.8
214.16855	7514.3
215.14389	39704.0
215.17973	488618.9
216.18407	11040.9
217.15977	99645.7
217.19525	191047.4
218.1998	10344.5
219.14149	6000.3
219.1747	195812.6
219.20995	10164.4
221.13432	4762.5
221.15488	6248.1
221.19069	20345.1
223.14818	42902.0
225.16405	136879.0
225.18469	7844.7
226.17146	9015.6
227.14465	8288.0
227.17979	278403.6
228.18481	7558.9
229.16159	36113.0
229.19534	268687.6
230.20047	5646.1
231.1747	147166.2
231.20978	48890.1
233.19014	85300.3
235.14682	5681.4
235.20528	9088.5
237.16394	44090.6
238.17102	6117.5
239.17973	113934.8
241.15884	28179.4
241.19524	164332.3
242.20009	9668.1
243.17459	49015.0
243.21141	109558.2
245.19	152613.9
245.22743	10827.7
247.2061	48843.8
249.16336	10697.4
251.08578	4921.9
251.17917	47517.3
253.19533	114056.1
255.17505	17923.7
255.21106	153126.2
256.21652	9326.8
257.19049	60611.8
257.22626	54310.4
259.20572	92881.7
261.22226	20477.4
263.17886	8638.6
265.19489	45951.1
266.20239	5485.5
267.1788	7649.1
267.211	132247.0
268.21579	8741.2
269.19135	40849.0
269.22668	142573.2
270.23068	7309.2
271.20584	86770.5
271.2417	19956.2
273.22153	40153.0
277.19565	20491.1
279.21124	46855.1
281.19083	21210.3
281.22656	81688.0
283.2059	55137.0
283.24234	68426.2
285.19052	7779.4
285.22174	91013.4
285.25424	14598.2
287.23764	49906.3
291.2113	27324.7
293.22644	54400.4
295.20822	10080.0
295.24207	93025.2
297.22144	57376.2
297.25748	19185.9
299.2377	89012.2
299.2717	7160.4
301.25284	10650.5
305.22772	9588.5
307.2417	39328.1
309.22168	22123.3
309.2576	24565.8
311.23746	76579.6
311.27161	12248.8
313.21887	8379.7
313.25281	73928.6
319.24103	20944.7
321.25793	39060.5
322.26132	7272.9
323.23669	25160.3
323.27435	23337.0
325.25388	33224.5
325.28799	5631.4
327.26797	18718.8
333.25684	34943.0
335.27426	62428.2
337.2532	59235.6
337.28943	9515.7
339.26776	36472.8
347.27466	36072.2
349.28754	23354.9
351.26828	60849.1
351.30566	7586.2
352.27271	6164.8
353.28391	44224.6
355.263	7041.1
356.2677	5019.4
361.28943	9983.1
363.30502	23341.6
365.28421	93310.2
367.30234	9408.7
369.27844	9620.0
378.29083	9384.8
379.30038	42322.6
381.31577	24359.5
391.33682	58202.3
392.33893	27329.4
395.29037	6503.9
397.3107	5500.9
403.33597	107666.2
409.34723	29337.7
419.33478	5924.8
421.34714	438937.7
437.34204	22450.9
438.34308	18193.0
439.35858	173203.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HK
PEPMASS=438.357759
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=43.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 59.0735; sirius atomic difference: 3C, 9H, 1N; buddy atomic difference: 3C, 9H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HK
SCANS=1122
ADDUCT=[M+H]+
EXACTMASS=437.35045877942304
FORMULA=N/A
SPLASH=splash10-014s-1957100000-fdf7f55789240cc76c8b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.95163	1483.8
53.14027	1658.4
56.03088	1338.0
57.03425	5560.7
57.4828	1495.8
60.32895	1518.7
69.07044	1481.9
74.17914	1733.8
81.07041	5547.0
85.06535	2244.8
92.58381	9135.4
93.07027	5346.3
95.08583	8038.5
97.10166	2375.8
100.77746	1700.9
105.07034	8321.7
107.08564	8567.5
109.10134	5523.1
113.08916	3184.7
113.09637	34972.1
119.08563	12414.3
121.10133	9041.8
123.117	3308.9
131.0856	5671.6
133.1012	12532.0
135.11652	10570.7
143.08553	7231.7
145.1012	22275.5
147.1169	11398.3
149.13272	4563.9
155.08588	2172.2
157.10095	9280.0
159.11693	17379.5
161.13248	12486.4
163.1474	2556.6
169.10092	7281.6
171.11679	12800.7
173.1326	12146.0
175.14825	3869.3
183.10181	1641.1
183.11635	10250.1
185.13228	14139.7
187.14769	24183.2
189.16367	4211.3
197.13235	7661.9
199.1478	12231.8
201.1633	10431.8
211.14772	5710.6
213.16382	22023.0
215.17877	6672.8
225.16388	6240.3
227.1792	16123.7
239.1792	24523.8
241.19455	13156.8
251.17885	9042.2
253.19502	7828.7
255.21017	6167.4
257.18958	4998.9
265.19415	4014.5
267.2128	3098.4
279.21094	9870.0
283.24219	4390.0
293.22684	6336.9
295.24225	25373.0
303.12006	4163.9
304.12317	7095.6
307.24176	3628.7
309.25858	2400.0
325.25195	3036.9
349.24527	2976.7
349.28854	82669.3
367.2991	137075.1
367.3468	4053.2
385.31003	25883.1
438.19644	42755.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HL
PEPMASS=438.357605
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 59.0733; sirius atomic difference: 3C, 9H, 1N; buddy atomic difference: 3C, 9H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HL
SCANS=1123
ADDUCT=[M+H]+
EXACTMASS=437.350304980469
FORMULA=N/A
SPLASH=splash10-08g1-2940000000-245f075d3e34a100614b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05495	59762.3
56.00315	2134.4
57.03423	303509.1
57.07061	10405.1
59.04992	4750.0
60.08148	4095.4
65.03934	2167.1
67.05486	66295.4
69.0705	57191.8
71.04984	8844.4
71.08598	4716.6
74.07181	4162.7
74.09711	3348.2
77.03883	2924.0
79.05475	59354.4
81.0667	4185.8
81.07038	225397.7
83.04985	5387.7
83.08601	82792.2
85.02959	2976.9
85.06528	85908.5
85.10184	5090.8
86.09669	14088.4
89.0602	5177.0
91.05455	52948.2
93.06418	3471.3
93.07028	183540.3
93.07645	5454.3
95.04982	5773.9
95.08591	272812.0
97.06535	7733.0
97.10149	60056.6
97.61454	2520.4
98.98447	7408.6
99.08069	12950.8
105.06477	4560.7
105.07014	196073.7
105.08064	3265.9
107.04914	2655.7
107.0858	273258.4
109.06505	4745.9
109.10144	196699.2
111.08119	13864.8
111.11713	8781.8
113.09629	628568.9
117.07003	39274.1
119.07683	6729.0
119.08564	231671.7
119.09447	6601.4
121.10127	202476.4
121.11034	2690.2
123.08048	9031.2
123.11687	87746.6
124.99986	7052.7
125.09597	4983.0
127.11162	5943.1
129.06973	13062.3
131.07549	3999.7
131.08556	136308.3
133.10115	246724.5
135.08112	4926.7
135.11673	182249.3
135.12732	6153.7
137.13231	22736.5
139.11168	32701.1
141.06874	5469.0
142.07779	3884.5
143.0854	94460.4
144.09401	3649.0
145.10106	388799.3
147.10464	7232.9
147.11665	258259.4
147.12888	6357.4
149.09564	3140.9
149.12036	3723.5
149.1324	105093.2
151.11183	9202.5
151.14822	3708.8
153.12712	19916.1
155.01062	2933.3
155.08504	27452.3
156.09377	5407.4
157.10104	181048.3
157.11441	5382.2
159.11668	313488.7
161.09576	4369.3
161.11841	4439.6
161.13232	211453.1
161.14629	6422.3
163.14781	41018.8
164.13287	2966.6
165.12691	13060.3
167.14227	3962.6
169.10094	121517.2
170.108	4610.6
171.10536	4091.4
171.11662	213845.2
172.12488	5168.2
173.13232	213931.7
175.14799	107831.6
177.1273	5375.0
177.1635	13263.4
181.10092	8734.3
183.11674	143324.3
184.07359	29448.0
184.12437	5726.7
185.13231	296739.6
187.13048	6645.4
187.14792	308430.8
189.16345	74505.7
191.1805	3475.6
195.11633	19885.8
196.12471	4062.2
197.13239	127884.8
198.13885	5324.6
199.1479	242304.1
201.16356	180336.0
203.14247	5423.6
203.17961	21326.2
205.15883	7678.3
209.13211	27706.0
210.14052	7304.5
211.1478	78127.9
212.1555	6895.8
213.16351	390169.3
214.17078	3953.9
215.17921	102792.8
217.15884	5250.9
217.19551	7262.2
223.14761	28085.6
224.15503	3955.5
225.16347	72101.4
226.16988	2893.3
226.98413	2894.7
227.17912	232574.7
229.15808	5288.8
229.19502	24434.4
231.17419	15867.2
231.2104	4432.5
236.15555	3612.4
237.16347	22493.0
238.17	3900.3
239.1535	2636.6
239.17906	252953.8
241.16888	2767.7
241.19467	169192.2
243.1752	4726.3
243.21037	8481.4
245.19014	9541.2
251.17891	85879.3
252.18652	4772.5
253.19479	123111.2
254.20261	44558.4
255.2103	80118.5
257.18948	24585.5
257.22394	2931.9
259.20508	21422.1
264.1861	4579.9
265.1947	53285.1
267.2106	52957.1
269.22662	6920.6
271.20493	13472.3
273.22052	18540.7
279.21033	117007.7
280.21756	11596.9
281.22601	20830.3
283.20889	5311.7
283.24136	36439.2
285.22034	11727.5
293.22552	78308.5
295.24164	274849.0
297.22006	5219.9
299.23688	4257.3
305.22809	3993.2
307.2413	24884.7
309.25702	8693.5
311.23535	8689.7
313.25241	17969.1
320.24878	8072.2
321.25806	3680.0
325.25189	15720.7
334.26447	5534.7
335.23654	4480.9
348.44995	2851.8
349.28851	283213.3
352.27579	3130.4
367.29916	293802.0
385.30832	11519.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HM
PEPMASS=438.357406
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 59.0731; sirius atomic difference: 3C, 9H, 1N; buddy atomic difference: 3C, 9H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HM
SCANS=1124
ADDUCT=[M+H]+
EXACTMASS=437.350105931394
FORMULA=N/A
SPLASH=splash10-08g1-3940000000-c4e423d4217bcf8fcddc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.0241	5708.6
51.40023	6279.2
54.24804	5993.8
55.05256	11586.7
55.05497	104340.7
57.03424	665346.1
57.03677	8688.1
57.03838	9895.2
57.07061	39752.8
57.07304	8300.6
60.08136	24786.8
67.05485	143455.8
67.4731	7024.8
69.03394	6825.9
69.0705	118259.6
71.08598	9318.9
72.12337	6334.2
79.0547	111785.0
81.06327	9467.2
81.0704	407562.2
83.04935	12605.6
83.08608	133255.5
85.02889	571809.2
85.03432	13127.0
85.06528	171234.7
86.09689	23796.1
86.79899	7420.2
91.05455	99640.3
91.86158	8472.9
93.07029	321094.8
95.04907	11445.3
95.08591	523903.1
97.06501	24339.0
97.10156	99733.7
99.08102	24679.1
105.07012	304543.9
106.07931	6896.0
107.07829	17317.5
107.08578	513492.8
107.09357	8597.2
109.06549	8977.4
109.10138	370018.8
111.08064	31861.2
111.11732	16024.0
113.09628	1094697.9
114.06641	13211.8
117.07001	57322.4
117.3744	7188.9
118.44962	7290.7
119.08568	437042.6
121.10124	342478.3
123.08119	10135.6
123.11682	164628.1
124.99943	7131.2
125.09653	8376.3
127.11163	16382.5
129.07022	28123.6
130.52982	7574.8
131.08559	215749.1
133.09064	13240.0
133.10114	468721.8
135.1167	313489.9
137.13266	55274.3
139.11186	48181.2
141.06932	9909.3
142.07787	10066.3
143.08542	177023.4
144.10248	14161.9
145.10104	694600.9
147.11665	453801.0
147.12863	12796.2
149.13229	175347.6
151.1116	14457.1
153.12762	43637.2
155.08525	52045.7
156.09236	8810.0
157.10103	333421.8
158.10844	9106.2
158.57021	6455.8
159.10623	6236.1
159.1167	574982.8
161.13231	379272.7
163.14763	63485.7
165.12766	27843.5
167.1433	13248.1
169.10094	208740.5
171.11661	357289.1
173.13237	404424.6
175.14795	175104.8
177.12793	11453.6
177.16415	32006.9
178.4528	7667.5
181.10129	11896.1
183.1167	261757.8
184.0733	22879.0
185.13235	534677.6
186.14124	8564.3
187.1348	5986.5
187.14789	568179.3
189.16348	147027.6
195.11682	33692.8
197.13229	203074.0
199.14795	410932.1
200.15627	7859.8
201.16354	336885.3
203.14253	9094.5
203.17976	42433.0
205.15834	19716.4
209.13211	52034.8
210.14018	11036.0
211.14796	133203.3
213.1468	7219.1
213.16353	749994.8
213.19315	10006.8
215.17935	166575.0
217.19484	18011.8
223.1478	51113.7
225.16373	144467.7
227.17917	400140.2
229.15883	10126.0
229.19511	39026.8
231.17456	29664.8
231.21246	11657.9
237.16336	37619.0
239.17914	470195.6
241.15685	10164.4
241.19464	331022.8
243.17453	10204.5
243.21011	14065.5
245.18941	23091.7
251.17912	158591.9
253.19475	222376.3
254.20224	70281.2
255.21045	131269.9
255.8494	8154.1
257.18976	48186.4
259.20581	33356.5
265.19498	100205.7
267.21011	94988.0
271.20535	27346.5
273.22003	39345.7
278.20367	8849.0
279.21033	188111.0
280.21848	22918.1
281.22513	33955.0
283.24088	68535.7
285.22116	15704.1
293.22595	137511.6
295.24164	504080.9
297.22153	14770.8
307.24088	39543.8
309.25897	12235.6
311.23737	26665.0
313.25082	36582.1
320.25009	23957.0
325.25241	23805.7
349.25568	8173.4
349.28845	495749.5
367.26205	6375.1
367.29913	482915.3
385.30972	24639.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HN
PEPMASS=438.35778
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 59.0735; sirius atomic difference: 3C, 9H, 1N; buddy atomic difference: 3C, 9H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HN
SCANS=1125
ADDUCT=[M+H]+
EXACTMASS=437.350480134161
FORMULA=N/A
SPLASH=splash10-01p2-1951000000-5d16fc8cbeea4ad64301
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05504	28377.2
55.35395	4157.3
57.03152	7532.2
57.03436	170723.1
57.07064	5645.3
67.05503	33809.6
69.07058	43484.3
71.04961	4242.0
73.20472	4369.8
79.05496	30157.2
81.07047	155632.9
83.04981	12965.6
83.0861	58532.6
85.06525	64076.1
86.84465	4436.8
89.3875	4222.4
91.05466	47284.6
92.58015	19064.2
92.58675	21908.5
93.07036	143492.6
95.07986	10233.0
95.08601	238059.6
95.09091	3269.2
97.06513	10934.6
97.10164	59562.9
99.08075	15609.8
105.06447	3288.5
105.07014	166024.0
105.07722	6330.3
107.08585	289241.0
107.09161	4071.6
109.06493	6134.5
109.10146	205248.1
111.02489	4237.7
111.08065	16235.7
111.11738	12650.3
113.09634	819918.9
115.05514	6424.4
117.06988	34441.7
119.08569	282958.1
121.06433	8803.1
121.1013	253822.0
123.08061	10765.6
123.11688	126341.7
125.09598	10189.1
127.1118	16201.6
129.07001	20045.5
131.07556	5274.6
131.08553	165440.1
133.09079	9987.4
133.10114	353728.0
133.11177	6503.0
135.08011	8259.5
135.10851	3559.9
135.1167	269343.1
137.09613	8411.5
137.13246	51348.9
139.11154	56517.8
141.06973	11863.6
143.08536	130732.7
145.10103	592318.1
147.11668	429704.0
149.0956	9625.3
149.12036	7204.5
149.13248	171251.9
151.11174	20364.8
151.14818	12696.9
153.12717	44289.3
155.08539	43657.6
156.09311	7738.3
157.09114	4812.1
157.10101	265222.7
157.11424	8792.2
159.08072	6439.0
159.11668	525260.9
161.0963	10209.3
161.13228	377161.4
163.1111	10221.2
163.14774	81002.3
165.09047	7079.1
165.1272	29323.9
165.16443	5288.2
167.08562	6729.1
167.14301	13686.7
169.08636	7789.8
169.10101	209705.8
170.10863	11748.7
171.11659	349186.1
171.13838	8661.5
173.1172	13421.8
173.13229	368670.3
175.14795	190419.3
177.12749	11541.3
177.16405	30840.5
179.14397	6620.8
181.10149	13297.6
183.11665	273643.2
184.12497	7023.1
185.11522	10690.0
185.13226	508399.2
187.14789	585790.6
189.12724	11131.5
189.16341	132518.8
191.14308	8366.7
191.17934	13554.7
195.11684	33286.5
196.13374	12831.8
197.13228	227639.8
198.13986	7027.6
199.14793	434084.7
201.14392	7808.6
201.16353	375391.5
201.18268	8659.7
203.14299	12507.9
203.17909	44414.7
205.15808	23471.2
209.13239	37744.7
210.13937	12855.1
211.1479	153892.3
212.1559	8275.0
213.1635	724162.5
215.14645	5681.0
215.1792	184628.2
217.15855	15611.7
217.19511	12937.1
219.174	9886.1
223.14784	41803.9
224.15649	6689.9
225.14236	10679.3
225.16338	147321.3
226.17148	6388.5
227.15553	9989.1
227.17903	449879.7
229.19437	53692.9
231.17467	35600.4
237.16333	37932.9
239.17906	507740.2
241.16852	8132.8
241.19469	358153.7
241.22015	12256.9
243.17377	12940.0
243.21049	16794.5
245.18916	27235.5
251.17918	189916.2
251.20549	7381.6
252.18721	9937.5
253.19485	249402.0
253.21478	5181.6
254.2027	62181.5
255.18111	6985.9
255.21019	189534.5
257.18942	63276.0
257.22806	6644.4
259.2056	43648.4
265.1947	119878.2
267.21045	121785.9
269.19122	7685.4
269.22699	14508.8
271.2052	25215.9
273.22107	49262.0
278.24771	6677.2
279.21039	221397.1
280.21793	29574.1
281.22556	40513.7
283.20929	7065.8
283.24124	75553.5
285.22012	29737.4
293.22583	155961.3
295.24161	638603.4
297.22101	13952.0
297.25513	6407.3
299.23691	10189.4
307.24112	53283.4
309.25696	16833.2
311.23737	21775.7
313.25171	52212.0
320.24927	19296.8
321.25818	9380.1
325.25186	25273.3
326.87112	6576.9
334.26596	9921.2
339.27072	6001.4
340.06097	5624.1
349.28842	728577.1
350.3042	8311.1
360.26425	9098.5
367.29919	743028.6
378.29846	8567.6
385.31012	31993.0
390.15689	5517.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HO
PEPMASS=439.32059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[3 Conflicting Annotations, See Library] Candidate bile acid C23_dihydroxy (delta mass 60.0363; sirius atomic difference: 6C, 4H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HO
SCANS=1126
ADDUCT=[M+H]+
EXACTMASS=438.313289588633
FORMULA=N/A
SPLASH=splash10-05ai-2941000000-67259af6e2eb2b60311a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05433	36108.1
81.03362	5511.4
81.07002	165424.3
83.04929	21325.9
83.08565	140127.4
84.08082	2343.4
85.02872	5095.2
85.06481	25984.6
85.10121	18862.4
89.06003	4948.5
89.61221	2457.1
91.05419	41530.5
93.06989	103126.6
94.07281	3437.9
95.04911	33928.9
95.0855	199976.9
96.0889	4533.4
97.02873	2744.8
97.06485	32384.1
97.10121	102819.6
98.98402	3652.4
99.04399	12394.5
99.08041	23143.7
101.05963	5279.5
105.06992	97181.9
107.04913	11282.8
107.08553	174947.2
108.08865	3777.8
109.06487	44315.4
109.1012	184473.4
110.1044	3711.4
111.04415	9823.3
111.08046	35372.7
111.11675	23029.6
113.05957	10526.0
113.09602	22320.4
115.05496	2820.4
117.06992	20896.8
119.04916	5288.7
119.08554	115701.4
121.06477	34440.1
121.10115	138827.8
122.1041	3916.1
123.04421	4536.4
123.08049	45252.6
123.11678	94135.6
124.08457	2826.3
125.05944	15132.3
125.09614	56918.8
125.13271	5394.4
127.0752	9783.9
127.11173	23667.8
128.06212	7065.6
129.06992	13963.6
129.09135	3363.1
131.08548	57781.6
133.06471	14627.8
133.10115	117924.1
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135.11676	97579.2
137.05991	11424.9
137.09613	35545.0
137.13249	89946.9
139.07501	14314.5
139.11191	16787.2
139.14793	3624.8
141.07022	5434.2
141.09102	6681.2
141.12711	4772.3
142.07744	4748.3
143.08556	58091.7
143.10658	6350.4
144.09305	2433.9
144.10934	2819.7
145.06485	9998.9
145.10115	109095.4
146.10417	2763.7
147.08041	34791.3
147.11687	91087.5
148.12015	3740.5
149.05988	6602.9
149.09618	40325.5
149.13254	57972.0
151.07539	17442.2
151.11172	30094.9
151.14827	17565.8
153.05521	2745.0
153.09131	12528.2
153.12762	24227.0
155.08565	29701.3
155.10687	7696.6
155.14313	11351.8
157.06548	6768.9
157.10121	79337.2
158.10796	3674.5
159.08058	30824.5
159.1169	102274.7
161.0603	3500.2
161.09616	41387.4
161.13251	62652.9
163.07532	10940.4
163.11168	27488.0
163.14806	43413.4
165.0701	4766.1
165.09131	12928.2
165.12741	21981.6
165.16388	7622.9
167.07117	4127.3
167.08553	7503.9
167.10696	6691.0
167.14238	5123.5
169.08708	4923.3
169.10085	47070.2
169.12238	4067.7
170.10809	2773.4
171.08023	20357.9
171.11674	75421.6
173.09607	69368.1
173.13248	71842.7
174.13651	4077.2
175.07533	8966.5
175.11171	41801.3
175.14815	56373.7
177.09215	11742.0
177.12781	21757.1
177.16383	30736.2
179.08553	8003.8
179.10657	11149.1
179.14328	13390.6
179.17937	5934.5
181.10146	17484.5
181.12155	6655.0
182.1088	7526.9
183.08052	4148.1
183.11684	53175.5
184.12372	4270.9
185.0963	23990.4
185.13257	58070.5
186.10344	3137.4
186.13721	4393.3
187.0757	6068.5
187.11191	31260.1
187.14783	48019.3
189.09071	15880.9
189.12762	24948.0
189.16391	35959.2
191.07021	2936.1
191.1064	17927.7
191.14301	16882.5
191.17926	21609.3
193.10172	9955.3
193.12143	4852.1
193.15947	11694.2
194.1086	5661.9
195.07971	2834.0
195.10104	5656.5
195.1172	38428.6
195.13678	5124.8
196.1236	4585.5
197.09634	11361.8
197.11423	4463.8
197.13239	56655.7
198.13861	2693.7
199.07553	2795.5
199.11174	33294.9
199.14821	45785.5
201.09172	8205.6
201.12732	32852.7
201.16364	35573.0
203.10663	9017.4
203.14421	21341.6
203.15953	3001.6
203.16296	2617.2
203.17928	22794.6
205.08493	4322.3
205.10336	4299.6
205.12311	8362.7
205.15887	11137.7
205.19489	7898.3
207.1004	5176.8
207.11719	21576.2
207.13786	5814.0
207.17462	8815.2
208.12453	5646.9
209.0965	8365.0
209.11514	3359.6
209.13312	45693.9
209.15331	6272.0
210.13902	3876.0
211.11258	25481.5
211.14836	44863.4
212.15581	4126.2
213.09215	4430.1
213.12802	34046.8
213.16335	38793.5
215.10815	12057.6
215.1436	29689.6
215.17914	27704.0
217.10461	2880.5
217.12277	12213.6
217.15854	24525.6
217.19495	10897.3
217.76411	2623.2
219.11646	6906.7
219.13838	10047.9
219.17439	7190.1
219.21025	3969.6
220.12471	3973.7
221.09702	4185.8
221.13281	22873.1
221.15359	4132.5
222.13948	3490.6
223.11356	12867.1
223.1483	37642.4
223.16875	4426.0
225.12778	31848.3
225.16339	29745.6
227.10614	7083.2
227.14337	36512.4
227.17949	29181.4
229.12318	16574.1
229.1591	27905.7
229.19508	26172.9
231.10074	3802.9
231.13745	14457.6
231.17477	14475.6
231.21098	8093.6
232.12535	3289.6
233.13304	8886.4
233.15344	7086.2
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234.14055	3278.5
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323.20026	16385.5
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329.21198	4480.4
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333.22	7758.1
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335.23859	6187.4
335.27499	8180.6
337.2149	16694.3
337.25345	14705.3
339.2316	5917.2
339.2684	8396.7
341.21231	4988.9
341.24774	18194.8
345.2576	2800.3
347.23715	5592.8
349.25107	3723.2
351.23129	7868.5
351.26837	30288.8
353.28351	3511.4
355.22604	6312.3
355.26471	6066.0
361.25125	3384.1
361.28867	3088.4
363.26904	7439.9
365.24646	5415.6
365.28448	6828.4
367.30145	5174.3
369.24014	3402.5
369.28104	14097.8
375.22781	3530.0
375.26602	4731.2
375.30911	4989.0
377.28357	6323.5
379.26019	5619.6
379.30002	8242.2
381.27914	5609.0
383.29895	4446.5
385.28778	4655.4
393.27658	8354.6
393.31519	10964.9
403.30048	45658.3
403.34543	5182.5
411.32343	3517.5
421.30954	110079.9
421.35205	39522.5
439.27951	22073.6
439.31534	115883.7
439.36154	89568.1
447.34634	9426.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HP
PEPMASS=439.357044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0727; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465360, "(3R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-dihydroxyheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HP
SCANS=1127
ADDUCT=[M+H]+
EXACTMASS=438.34974375
FORMULA=N/A
SPLASH=splash10-0hft-0950000000-b3e401b7b7df9c977f56
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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440.36169	2953.0
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444.59219	72.0
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1365.76184	66.0
1379.8042	87.0
1502.34241	92.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HQ
PEPMASS=439.357379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0731; sirius atomic difference: 7C, 8H, -2O); spectral match to CCMSLIB00005465360, "(3R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-dihydroxyheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HQ
SCANS=1128
ADDUCT=[M+H]+
EXACTMASS=438.35007941
FORMULA=N/A
SPLASH=splash10-0002-1950000000-fb2912a9875d6a4f3538
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HR
PEPMASS=439.353072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0688; sirius atomic difference: 2C, 8H, 2N; buddy atomic difference: 2C, 8H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HR
SCANS=1129
ADDUCT=[M+H]+
EXACTMASS=438.34577227
FORMULA=N/A
SPLASH=splash10-000i-0452900000-daba5b1e8a74b498192f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0693; sirius atomic difference: 2C, 8H, 2N; buddy atomic difference: 2C, 8H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HS
SCANS=1130
ADDUCT=[M+H]+
EXACTMASS=438.34631165
FORMULA=N/A
SPLASH=splash10-000i-0473900000-0b2728f383d96c570c39
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HT
PEPMASS=439.35429
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.07; sirius atomic difference: 2C, 8H, 2N; buddy atomic difference: 2C, 8H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HT
SCANS=1131
ADDUCT=[M+H]+
EXACTMASS=438.3469899
FORMULA=N/A
SPLASH=splash10-000i-0463900000-8e72e2e9cdf14ac1e0a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=439.354858
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0706; sirius atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HU
SCANS=1133
ADDUCT=[M+H]+
EXACTMASS=438.3475584
FORMULA=N/A
SPLASH=splash10-007a-1963400000-788bb8f7c824eea69f9d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HV
PEPMASS=439.354855
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0706; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 2C, 8H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HV
SCANS=1134
ADDUCT=[M+H]+
EXACTMASS=438.34755512
FORMULA=N/A
SPLASH=splash10-000i-0985700000-347d7f9e4bc6a0134c29
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HW
PEPMASS=439.35534
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.071; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O); spectral match to CCMSLIB00005465360, "(3R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-dihydroxyheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HW
SCANS=1135
ADDUCT=[M+H]+
EXACTMASS=438.34804017
FORMULA=N/A
SPLASH=splash10-0abj-0962200000-f67c2bfe724129aa8ad7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002HZ
PEPMASS=439.35564
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0713; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002HZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002HZ
SCANS=1138
ADDUCT=[M+H]+
EXACTMASS=438.34834026
FORMULA=N/A
SPLASH=splash10-000l-0775900000-7773e85cb9b774a76862
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ANALYZER=qTOF
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1917.14539	144.0
1981.35645	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002I0
PEPMASS=439.355865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0716; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O); spectral match to CCMSLIB00010125928, "1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2,10>.0<5 ,9>.0<14,19>]henicosane-5-carbaldehyde CollisionEnergy:205060" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002I0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002I0
SCANS=1139
ADDUCT=[M+H]+
EXACTMASS=438.348565478516
FORMULA=N/A
SPLASH=splash10-007x-4910200000-dd46235b0e3d4f4179d0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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439.35727	2630.0
439.44174	54.0
440.36154	855.0
441.36676	189.0
907.98022	41.0
1125.64978	41.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002I1
PEPMASS=439.355784
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0715; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002I1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002I1
SCANS=1140
ADDUCT=[M+H]+
EXACTMASS=438.34848373
FORMULA=N/A
SPLASH=splash10-007c-0793700000-2b22ce39f50b4bbaf766
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=439.355796
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0715; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002I2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002I2
SCANS=1141
ADDUCT=[M+H]+
EXACTMASS=438.34849648
FORMULA=N/A
SPLASH=splash10-00dr-0984800000-a58894862f9b340ed0bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1994.75134	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002I3
PEPMASS=439.355768
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0715; sirius atomic difference: 2C, 8H, 2N; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002I3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002I3
SCANS=1142
ADDUCT=[M+H]+
EXACTMASS=438.34846837
FORMULA=N/A
SPLASH=splash10-000f-0463900000-8003c77557059413e12b
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002I4
PEPMASS=439.355894
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0716; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002I4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002I4
SCANS=1143
ADDUCT=[M+H]+
EXACTMASS=438.34859371
FORMULA=N/A
SPLASH=splash10-000l-0893700000-be2baa6b93d928e84cfe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002I5
PEPMASS=439.355889
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002I5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002I5
SCANS=1144
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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PEPMASS=439.355977
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002I6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002I6
SCANS=1145
ADDUCT=[M+H]+
EXACTMASS=438.34867714
FORMULA=N/A
SPLASH=splash10-007c-0794800000-897698021c43d27b1d01
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002I7
PEPMASS=439.35594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0716; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002I7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002I7
SCANS=1146
ADDUCT=[M+H]+
EXACTMASS=438.34863962
FORMULA=N/A
SPLASH=splash10-000l-0793600000-b94ba902892aa9308732
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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577.26001	176.0
592.10913	64.0
687.35645	20.0
712.01904	168.0
718.2926	20.0
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772.9718	52.0
794.50482	20.0
814.05188	20.0
852.53448	48.0
877.80151	52.0
1088.08679	20.0
1103.96838	20.0
1132.0332	96.0
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1285.07812	20.0
1340.41675	20.0
1371.1394	92.0
1383.62354	20.0
1487.63354	56.0
1514.05859	20.0
1551.47278	20.0
1574.91199	20.0
1592.80896	20.0
1602.90161	164.0
1657.24829	96.0
1728.37488	52.0
1829.68542	20.0
1994.02832	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002I8
PEPMASS=439.355914
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0716; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002I8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002I8
SCANS=1147
ADDUCT=[M+H]+
EXACTMASS=438.3486139
FORMULA=N/A
SPLASH=splash10-000i-0951100000-f670e7be444c8facd34c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1959.44043	57.0
1979.99744	86.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002I9
PEPMASS=439.356084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0718; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O); spectral match to CCMSLIB00010125928, "1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2,10>.0<5 ,9>.0<14,19>]henicosane-5-carbaldehyde CollisionEnergy:205060" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002I9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002I9
SCANS=1148
ADDUCT=[M+H]+
EXACTMASS=438.348784487339
FORMULA=N/A
SPLASH=splash10-06r2-2930100000-1d0a6095e0e13d43d84f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.61573	1565.9
55.05485	3372.1
57.03411	3183.3
57.07049	11012.8
62.06073	2478.5
66.89929	1371.8
67.05473	10756.2
69.07051	16594.2
70.06563	1754.4
71.04984	2539.2
71.0862	6450.4
74.83121	1366.3
77.0387	1692.2
79.05453	2688.0
81.0702	55387.0
83.04965	2790.1
83.08625	19798.3
84.0813	46477.6
85.02959	2173.7
85.0653	2887.6
85.10178	2194.1
86.09697	2409.0
89.06032	3601.3
91.05492	6470.1
91.50568	1571.6
92.65964	11028.2
93.07026	33353.2
93.07553	1819.8
95.0498	1918.4
95.08588	127694.2
97.06519	15010.3
97.10111	14466.4
99.08112	6258.1
105.06977	32011.0
107.07858	2984.2
107.0859	67056.7
109.06477	13578.7
109.10136	102525.6
111.08086	102054.0
111.11641	6968.1
113.09537	2375.7
119.08598	51306.1
121.06511	3838.0
121.10168	72704.3
123.08099	3995.7
123.11714	50704.3
125.09534	13543.9
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130.08635	22994.7
131.08543	12089.0
133.10129	65725.0
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137.0965	11570.0
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140.03401	1920.9
143.08482	6814.5
145.10088	44329.6
145.13235	3515.6
147.11615	68863.9
149.08325	1891.1
149.09523	58309.7
149.12297	1952.8
149.13153	75131.0
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153.12752	3450.9
155.0101	9915.6
157.10089	13615.8
159.11682	60940.9
161.09575	2957.9
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167.07077	1898.1
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283.24002	7172.4
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287.23767	3754.8
295.24078	2430.8
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311.23459	8072.3
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325.25125	3304.9
327.26889	4061.0
339.26843	2536.6
341.28653	2136.0
353.28403	2211.9
363.30405	7073.7
365.89896	1814.3
379.29984	2707.8
381.31241	15038.3
398.29874	8209.7
399.36386	6550.7
403.33679	6189.9
406.31863	1845.6
409.34354	16919.9
416.30182	3163.9
421.34271	60995.3
422.35245	3839.0
439.19849	46677.8
439.35492	63739.2
440.35184	3445.4
447.34879	2570.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002IA
PEPMASS=439.356008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0717; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IA
SCANS=1149
ADDUCT=[M+H]+
EXACTMASS=438.34870824
FORMULA=N/A
SPLASH=splash10-000l-1895700000-e317bdf8632f4e095b3d
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002IB
PEPMASS=439.356077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0718; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IB
SCANS=1150
ADDUCT=[M+H]+
EXACTMASS=438.34877737
FORMULA=N/A
SPLASH=splash10-000i-0795800000-1d1617e959819c6a519d
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=439.356153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0719; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IC
SCANS=1151
ADDUCT=[M+H]+
EXACTMASS=438.34885349
FORMULA=N/A
SPLASH=splash10-007c-0895800000-109b8bf3d3de97919c63
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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COLLISION_ENERGY=31.0
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NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0719; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
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END IONS

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PEPMASS=439.356335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.072; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IF
SCANS=1154
ADDUCT=[M+H]+
EXACTMASS=438.34903523
FORMULA=N/A
SPLASH=splash10-007c-0895800000-335eaf771b5d8c83c365
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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COLLISION_ENERGY=31.0
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DATACOLLECTOR=helenamrusso
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INCHIAUX=N/A
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SUBMITUSER=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0722; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IH
SCANS=1156
ADDUCT=[M+H]+
EXACTMASS=438.3491574
FORMULA=N/A
SPLASH=splash10-000l-0785900000-273b8844402e34473e57
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1997.6012	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002II
PEPMASS=439.356516
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0722; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002II
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002II
SCANS=1157
ADDUCT=[M+H]+
EXACTMASS=438.34921624
FORMULA=N/A
SPLASH=splash10-007c-0885900000-2512c75fc9f730db889d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1983.93079	20.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0724; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IJ
SCANS=1158
ADDUCT=[M+H]+
EXACTMASS=438.34935316
FORMULA=N/A
SPLASH=splash10-007c-0895800000-47007ac34cd23bdf459f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002IK
PEPMASS=439.356711
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0724; sirius atomic difference: 7C, 8H, -2O); spectral match to CCMSLIB00005724932, (1R,3aS,9bS,11aR)-7-hydroxy-1-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IK
SCANS=1159
ADDUCT=[M+H]+
EXACTMASS=438.349411051359
FORMULA=N/A
SPLASH=splash10-0079-0940200000-e6efbda9a6e9f7881ae4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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120.48866	3284.7
121.1012	202058.0
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IL
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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END IONS

BEGIN IONS
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PEPMASS=439.356724
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0724; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IN
SCANS=1162
ADDUCT=[M+H]+
EXACTMASS=438.34942361
FORMULA=N/A
SPLASH=splash10-007c-0794800000-657fae4b5f0345e55fe3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002IO
PEPMASS=439.356745
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0724; sirius atomic difference: 2C, 8H, 2N; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IO
SCANS=1163
ADDUCT=[M+H]+
EXACTMASS=438.34944468
FORMULA=N/A
SPLASH=splash10-000i-0573900000-305a8b15e74815e0d47f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1696.49792	20.0
1701.0127	20.0
1704.89319	20.0
1727.86377	20.0
1759.41699	20.0
1766.97998	20.0
1782.70886	80.0
1793.69641	20.0
1798.17004	20.0
1824.25427	20.0
1838.29993	20.0
1846.47473	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002IP
PEPMASS=439.3568
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[2 Conflicting Annotations, See Library] Candidate bile acid C23_dihydroxy (delta mass 60.0725; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IP
SCANS=1164
ADDUCT=[M+H]+
EXACTMASS=438.3495
FORMULA=N/A
SPLASH=splash10-0a4s-2930000000-fff20229998d52966e7f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01827	2379.9
55.05475	25492.4
57.03405	4992.3
57.07042	22150.9
59.04958	6210.4
65.03905	1863.6
67.05461	36392.2
69.03386	5248.5
69.0664	3707.5
69.07023	65728.9
70.06547	3663.6
71.04948	15101.5
71.0859	17193.1
73.06516	1701.5
79.05441	14453.3
81.07008	102624.6
83.04928	12251.1
83.08569	44581.2
85.06493	16122.1
85.10136	7210.5
89.7402	1494.9
91.05409	13219.3
93.06432	3257.3
93.06998	55435.0
95.04877	9385.8
95.08556	142303.9
96.08871	3345.3
97.06476	19973.4
97.10127	26035.3
99.04419	2307.8
99.08058	19083.7
101.0599	2351.3
105.06996	50976.4
107.0491	3474.3
107.08557	96706.0
109.06494	14027.9
109.10124	116142.6
110.10463	2618.2
111.04404	3431.3
111.08064	18298.1
111.11673	14884.5
113.05977	17297.2
113.09589	7434.7
115.07571	1957.1
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117.06962	9008.3
119.04926	2117.8
119.08553	62915.5
119.09383	3831.0
121.06477	16650.7
121.1012	83776.8
122.06843	1942.1
122.10436	2652.9
123.04457	2094.7
123.08041	19655.5
123.11686	50990.4
125.05977	5409.0
125.09631	13330.6
125.13229	2576.3
127.07558	4316.9
127.11152	13948.4
128.06213	1966.6
129.06975	8356.2
131.08546	34947.7
133.06467	4980.6
133.1012	63579.0
135.04425	2143.0
135.08057	17369.1
135.11681	65776.7
137.05992	16411.2
137.09615	15793.6
137.13245	48466.9
139.07533	5888.4
139.11168	3946.7
141.06961	1756.7
141.12766	3311.5
143.08554	20903.0
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145.10118	64391.4
147.08037	14628.7
147.11682	59082.1
149.05959	4585.3
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149.13243	43135.5
150.13597	1807.3
151.07555	25404.3
151.11189	15907.8
151.14832	7762.7
153.09155	3207.1
153.12764	9401.7
155.07452	1748.5
155.08551	11338.0
155.10687	4005.8
155.14301	54781.4
156.09396	1791.0
157.10133	40952.0
159.08061	7467.2
159.11694	67833.0
161.09593	14410.4
161.10759	57944.1
161.13248	49208.7
163.07539	2241.4
163.11206	16411.8
163.14816	29543.6
165.09071	9501.4
165.12756	11080.2
165.16402	4153.7
167.07066	1886.3
167.10661	3370.6
167.14291	4018.5
169.10109	20593.0
171.08031	6529.2
171.11682	36660.2
173.09628	22190.0
173.13257	56164.8
175.07587	2330.7
175.11197	21221.6
175.14813	39964.2
177.0907	5807.4
177.12741	21494.4
177.16385	19664.3
179.0704	1974.1
179.1069	5135.0
179.14288	10050.6
181.10135	6941.5
181.12233	3387.3
182.10916	1761.8
183.11707	31224.0
185.09602	8497.8
185.13254	39054.9
187.07472	3313.2
187.11201	19796.1
187.131	3231.9
187.14809	43140.9
189.09106	7898.5
189.12796	19154.3
189.16379	37852.2
191.10663	8123.2
191.14352	12644.5
191.17938	15775.1
193.10162	3219.1
193.1223	4401.6
193.15918	7117.1
195.11697	14734.9
195.13577	4176.1
196.12445	3353.6
197.09544	2168.9
197.13234	32847.0
199.11234	10926.5
199.14822	42141.7
201.09164	4158.3
201.12793	17420.2
201.16367	37907.9
203.10689	7401.0
203.14333	16841.8
203.17964	22868.8
205.1218	8549.2
205.15894	12900.8
205.19504	3729.1
207.1169	6574.4
207.13809	5083.7
207.17491	4270.9
209.13254	13156.8
209.15265	3183.6
211.11195	3717.3
211.14816	31898.8
211.16779	2465.8
213.1284	11089.1
213.16382	36460.8
215.10696	4343.4
215.14365	17048.9
215.1795	22573.6
217.12257	6755.5
217.16005	12264.3
217.1953	9471.5
219.13806	7891.4
219.17487	6339.1
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223.11305	2621.5
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225.12775	8122.8
225.16382	21656.6
227.14427	11638.2
227.17955	15675.8
229.12308	4115.8
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229.19478	11566.4
231.13794	7656.6
231.17549	10313.3
231.21089	6828.8
233.15364	5644.7
233.19078	4610.8
235.1118	3329.6
235.14836	7679.7
235.16957	3706.6
237.12762	3832.5
237.16385	18730.0
238.1716	4334.4
239.1431	4504.8
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241.15935	7058.5
241.19508	8179.7
243.13783	7037.1
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243.21094	5179.0
245.15422	6358.6
245.19034	5835.6
247.14801	2337.3
247.16956	4647.9
249.16312	6298.1
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251.14265	5007.0
251.17865	9152.6
252.18506	2315.2
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255.13821	4570.3
255.17346	7810.2
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263.17868	4090.0
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265.19553	6242.3
266.16721	4971.3
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267.21033	6553.8
269.1539	4864.1
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271.20514	3848.7
273.18539	3805.4
277.19461	3628.2
279.17255	2730.0
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280.14401	2597.5
281.1557	5551.4
281.1904	5171.9
281.22647	5776.9
283.16925	4966.1
283.20612	6353.6
283.24084	3813.4
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287.20044	4429.2
287.23434	2918.0
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291.20966	3607.4
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295.20572	9240.8
295.24084	3698.8
297.18579	3643.6
297.22156	6409.0
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299.20038	6137.9
299.23538	3752.5
301.18146	2811.1
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305.22507	3707.5
307.24155	3096.0
309.18622	5941.9
309.2215	4001.7
311.20068	5168.8
311.23758	5029.1
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313.25085	3856.1
315.23123	2053.1
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319.26465	3675.2
321.22214	2573.8
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323.20007	6031.0
323.23834	5239.3
325.21643	4365.9
325.25247	3195.4
327.23178	3469.3
329.24777	2355.7
335.23511	2308.5
337.21698	5531.6
337.25287	3395.0
339.23221	3376.4
347.25787	26916.3
349.25446	4346.1
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353.2872	3375.5
355.22488	3253.6
355.26392	2199.5
363.23056	2183.1
365.24734	5251.4
367.2261	2499.2
367.26511	4052.4
369.24094	4181.6
375.30624	4365.0
379.25946	2432.9
379.30078	6703.8
385.28827	2265.0
393.27814	4247.7
393.31677	48677.6
393.3638	3573.8
395.33081	3984.6
397.30997	2052.5
403.25723	4093.6
403.30222	10307.9
411.32306	2602.3
421.30966	59296.7
439.31808	84518.7
439.36398	23827.1
447.34903	2677.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002IQ
PEPMASS=439.356891
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0726; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IQ
SCANS=1165
ADDUCT=[M+H]+
EXACTMASS=438.3495907
FORMULA=N/A
SPLASH=splash10-000i-0794700000-87af677e2a561602837c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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78.50376	20.0
81.59854	96.0
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85.06823	252.0
90.91171	20.0
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91.05624	264.0
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95.08566	864.0
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101.0595	192.0
107.08628	728.0
109.06413	240.0
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110.1014	284.0
111.11564	1040.0
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112.44708	112.0
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120.0881	236.0
121.10111	976.0
123.04042	212.0
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137.13399	924.0
137.44154	60.0
139.03329	180.0
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144.88107	20.0
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146.98964	88.0
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BEGIN IONS
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259.16785	256.0
259.20627	164.0
261.1824	124.0
261.26834	124.0
262.19458	212.0
263.08057	20.0
263.20309	224.0
265.1973	332.0
266.89917	172.0
267.12006	152.0
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267.20926	196.0
268.22589	272.0
269.18723	204.0
269.22269	188.0
269.38297	48.0
269.9216	64.0
271.20343	224.0
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272.24222	108.0
274.01965	84.0
275.19382	176.0
275.2782	152.0
276.20911	220.0
279.21152	240.0
279.26703	244.0
281.6908	52.0
282.10803	152.0
283.13071	304.0
283.20731	220.0
283.23792	308.0
283.62933	96.0
284.2457	180.0
284.29263	100.0
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286.27032	152.0
288.19751	192.0
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352.2767	124.0
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368.25949	200.0
370.33774	132.0
376.37228	136.0
378.32245	156.0
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393.31631	104.0
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420.35449	120.0
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437.2482	144.0
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437.48932	148.0
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438.21185	156.0
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438.30701	220.0
438.35001	580.0
438.38889	208.0
438.50342	268.0
438.91058	112.0
438.96252	132.0
439.04584	36.0
439.20831	140.0
439.35449	4160.0
439.4458	188.0
439.50415	168.0
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439.88199	44.0
440.01694	80.0
440.35791	2412.0
440.60959	52.0
440.83414	68.0
440.91394	80.0
441.09348	48.0
441.12268	52.0
441.15192	228.0
441.25632	56.0
441.34647	772.0
441.36816	556.0
441.49313	228.0
441.66147	84.0
441.70493	80.0
441.82861	36.0
441.9707	60.0
442.0083	104.0
442.0752	152.0
442.17551	80.0
442.28421	164.0
442.36972	184.0
442.58109	44.0
442.84042	84.0
443.11084	68.0
443.23795	60.0
443.44305	40.0
443.74033	120.0
444.70401	44.0
445.06882	144.0
445.3121	68.0
460.08188	128.0
460.29083	52.0
463.96613	20.0
467.71188	20.0
476.35004	100.0
482.69708	20.0
486.23697	152.0
516.95447	20.0
539.13647	20.0
548.29614	160.0
710.6283	20.0
753.49261	160.0
780.60217	160.0
806.16888	132.0
834.20184	20.0
853.17023	264.0
854.80267	20.0
855.44214	20.0
860.11749	20.0
898.25897	20.0
934.43042	88.0
940.14539	20.0
942.32886	20.0
1104.25647	20.0
1108.60095	52.0
1131.6012	20.0
1149.08228	20.0
1151.52979	20.0
1188.82214	20.0
1236.69275	20.0
1359.78113	20.0
1363.39758	64.0
1393.33301	20.0
1483.66504	20.0
1581.04456	20.0
1631.51709	20.0
1717.53772	20.0
1742.69165	20.0
1835.54163	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002IT
PEPMASS=439.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0727; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IT
SCANS=1168
ADDUCT=[M+H]+
EXACTMASS=438.3497
FORMULA=N/A
SPLASH=splash10-05ai-2941100000-e461027604a027b82d5d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03865	2589.8
79.05445	40497.7
81.03373	5976.1
81.07005	183010.5
82.07346	3679.5
82.84552	2438.1
83.04932	34219.1
83.08565	175776.2
84.0891	2981.7
85.02853	2394.2
85.06484	30607.4
85.10135	25944.8
87.04418	2700.1
87.17491	2353.2
89.05985	5011.9
91.05417	35230.0
93.0699	103669.4
94.07312	3231.3
95.04922	32470.5
95.08552	215345.0
96.08892	2607.8
97.06481	31926.7
97.1012	110801.3
98.98413	3630.5
99.044	10186.3
99.08028	20011.0
101.05945	6130.1
105.0699	91086.6
107.04919	7436.0
107.08549	173749.3
109.06475	50378.4
109.10117	205051.6
110.10452	7883.5
111.0442	4225.4
111.0804	40031.1
111.11676	33656.6
113.05981	8236.3
113.09621	22331.2
115.05444	4398.1
115.07555	3806.6
117.06963	19045.9
119.04907	7935.3
119.08556	120225.0
120.08953	2659.3
121.06484	34465.6
121.10113	155242.9
123.04388	3501.5
123.08033	44788.6
123.11681	104768.0
125.05962	7824.7
125.09611	56699.5
125.10477	3882.3
125.1245	2739.5
125.13274	10517.9
127.07513	6718.0
127.11172	25300.3
128.06169	4674.8
129.06985	15706.4
129.94952	2502.5
131.08553	61896.7
133.06502	16972.9
133.10112	113927.2
134.10397	2602.3
135.08034	38578.6
135.11679	106555.4
136.12109	2813.3
137.05942	12080.2
137.09621	38442.5
137.13245	94916.1
139.07535	11290.1
139.11177	18100.1
139.14825	7896.9
141.05482	3008.0
141.06989	7502.4
141.09088	5265.8
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142.07785	5080.8
143.08566	42928.5
143.10655	4840.4
145.06471	9429.9
145.10115	110413.8
146.10338	3121.0
147.08031	28846.2
147.11679	90795.1
149.05978	7267.0
149.09615	37845.4
149.1326	64748.0
151.07556	16384.3
151.11182	35365.6
151.14801	18687.4
153.05464	3186.6
153.07011	2368.6
153.09093	11208.3
153.1273	16665.1
155.07098	6781.6
155.08546	39007.1
155.10651	6509.5
155.14304	8828.8
156.09363	5209.2
157.06503	4238.0
157.10123	73171.5
157.12166	3688.2
158.10762	2616.4
159.0809	23515.6
159.11678	104399.1
161.05984	4604.3
161.09607	41390.2
161.13252	78769.6
163.0757	10181.3
163.11183	32107.2
163.14816	40907.1
165.05537	3310.6
165.07042	5357.5
165.09097	12096.2
165.12735	21284.4
165.1637	5392.6
167.08568	8650.3
167.1066	7162.3
167.14279	4056.8
168.09351	3809.1
169.10109	40011.1
170.10867	3202.7
171.08044	21501.6
171.11684	73009.1
173.05934	4438.5
173.08182	5424.9
173.09613	77963.5
173.13249	69837.9
173.14743	2636.2
174.10126	2562.9
175.07529	4262.1
175.11183	39005.4
175.14815	53552.8
177.09068	8340.6
177.12772	23142.9
177.16368	27509.7
179.08574	5800.6
179.10658	8532.0
179.14317	11691.6
179.17963	4765.7
180.09325	2434.4
181.02963	2443.8
181.10078	23711.0
181.12302	5697.8
181.15839	4433.8
182.10788	3157.9
183.0809	6960.7
183.11671	58688.2
185.0965	21963.5
185.13245	56377.7
186.1395	2394.5
187.07547	8537.4
187.11183	37106.1
187.1481	53490.2
189.09131	15887.8
189.12738	28521.8
189.16389	35641.4
190.13222	2730.5
191.10683	20089.1
191.14265	24145.7
191.17938	18899.9
193.10147	11658.7
193.12236	7596.4
193.15909	9977.1
194.10873	4614.7
195.10089	4145.5
195.1169	42688.5
195.13608	5488.6
195.1731	2583.6
196.12369	5052.6
197.09685	11740.0
197.1326	59905.2
198.13818	4537.1
199.0742	2806.3
199.11131	35639.4
199.14827	54128.9
200.15289	3981.2
201.09088	9090.8
201.12726	35117.2
201.16376	30742.2
203.10655	11159.5
203.14511	40937.6
203.17899	16467.0
205.10237	5456.5
205.12233	11894.5
205.15851	7356.9
205.19485	7152.3
206.10938	4929.0
207.11766	25483.1
207.13577	4234.0
207.17447	9410.0
208.12395	4978.3
209.09651	7446.0
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209.13286	53677.2
209.15247	2994.5
210.13947	5619.7
211.11267	19946.9
211.14812	49389.6
212.15529	3258.0
213.09203	6086.8
213.12796	36257.7
213.16347	37944.3
214.13582	3761.1
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215.17926	34821.8
217.12178	13142.8
217.1586	15164.8
217.19536	13277.1
219.11696	7454.9
219.13907	13090.6
219.1749	7516.9
219.21185	3005.6
221.09615	4078.6
221.13251	26888.6
221.15407	10301.8
221.19054	2938.1
222.13943	3566.0
223.11284	13134.7
223.14781	40868.1
225.09305	3474.0
225.12813	32075.1
225.16353	34846.1
227.10637	7712.9
227.14345	36728.8
227.17859	22845.4
229.1225	12953.7
229.15915	23842.8
229.1951	19863.3
231.09932	3573.6
231.11867	3892.8
231.13849	10576.5
231.17409	13216.1
231.21069	9556.0
232.12521	4847.1
233.13286	8893.3
233.1541	7826.4
233.19012	8321.4
235.11209	8750.2
235.14946	22263.4
235.17027	5094.8
236.1552	4494.3
237.12796	13041.3
237.16371	33758.8
239.10529	4993.9
239.14349	20283.4
239.1797	23218.8
240.15222	4384.7
241.12155	7344.1
241.15878	22044.9
241.19464	16888.7
243.13846	20367.8
243.1738	17914.3
243.21049	13284.6
245.13432	3586.8
245.1539	9843.5
245.18961	9340.0
246.14081	4165.8
247.14775	21386.1
247.17009	6750.5
247.20547	3989.4
249.12827	7753.2
249.16376	24071.4
249.18491	3740.5
250.13367	3829.3
251.14322	13598.9
251.17905	21189.6
253.12282	7548.5
253.15857	16059.2
253.19504	15903.4
255.13878	14037.2
255.1739	18482.9
255.21025	9348.4
257.11667	3484.8
257.15359	10511.7
257.18924	11734.8
257.22705	5381.6
259.14786	4237.3
259.17026	8574.9
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260.15637	3939.0
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262.17041	3786.9
263.14236	15538.5
263.17914	16670.9
263.20306	3995.2
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265.19479	25585.9
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269.15335	10053.0
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269.22601	9386.6
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271.20544	12395.8
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273.18622	5816.6
273.22046	4574.7
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277.15903	6854.8
277.19543	14227.0
279.14047	4232.0
279.17499	12775.0
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281.15369	17251.2
281.19025	23508.5
281.22577	14543.5
282.19693	3193.4
283.16956	38957.4
283.20563	51034.4
283.24142	8348.3
284.17694	5016.8
285.18509	25159.4
285.22131	19080.1
287.20203	5539.6
287.23425	5037.5
289.15796	2829.1
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291.21127	16712.5
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295.20575	28841.5
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297.15027	6539.9
297.18494	11109.2
297.22168	15947.1
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299.20071	25316.9
299.23676	17341.5
301.1843	4489.0
301.21652	12307.9
303.20569	3220.9
303.23645	3449.4
305.18997	8621.4
305.22217	3653.1
307.20602	7710.8
307.24158	6457.9
309.18503	12403.3
309.22122	42835.6
309.25638	3650.0
311.19974	10057.9
311.23782	13597.6
313.14368	3464.5
313.181	3973.3
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315.19922	5531.3
315.23148	8508.6
319.17154	3290.0
319.20673	10115.5
319.24222	5451.2
321.21927	7116.1
321.25717	5991.5
323.20035	13817.8
323.23676	23178.6
323.27261	4452.3
325.21634	12953.8
325.25211	5952.7
327.19434	5223.1
327.23138	35938.0
327.26901	4854.5
329.25113	12382.0
333.18256	4887.9
333.2207	4702.6
333.25824	7624.2
335.27292	4860.9
337.21539	11276.5
337.25317	13253.4
339.23193	7855.5
339.26794	7505.2
341.21222	18114.6
341.24741	16107.9
341.28439	5517.5
347.23709	4366.3
351.19507	4327.0
351.23135	8029.2
351.26822	34671.7
355.22717	13266.9
355.26462	4928.6
357.27859	8062.0
361.25027	5010.8
361.2886	6957.2
363.26855	4606.6
365.20901	3709.5
365.24701	4982.5
365.28452	7440.2
369.24152	4428.7
369.28021	9638.3
375.23059	13916.5
375.3063	7126.4
379.26324	7057.9
379.30246	6359.9
381.23868	3969.6
381.27963	3962.2
385.29114	5727.6
389.28088	4204.1
393.27487	7763.9
393.31845	14829.5
395.29385	5852.1
403.30048	37073.5
403.33893	8095.9
407.29388	5360.7
409.30865	4072.3
411.36859	4303.4
421.30945	147698.6
421.35223	52035.0
422.29141	4554.5
439.27084	9705.1
439.314	117292.4
439.36078	100685.2
447.34576	13166.5
448.34973	4301.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002IU
PEPMASS=439.356971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0727; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IU
SCANS=1169
ADDUCT=[M+H]+
EXACTMASS=438.34967143
FORMULA=N/A
SPLASH=splash10-0079-0895700000-1f9cec8774dfe29a54f9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002IV
PEPMASS=439.357017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0727; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IV
SCANS=1170
ADDUCT=[M+H]+
EXACTMASS=438.34971694
FORMULA=N/A
SPLASH=splash10-0079-0794600000-457a4f8b65e41a18f601
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=439.357229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0729; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IW
SCANS=1171
ADDUCT=[M+H]+
EXACTMASS=438.34992896
FORMULA=N/A
SPLASH=splash10-007c-0794700000-483f7a2821d29e8dba93
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002IX
PEPMASS=439.357377
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0731; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IX
SCANS=1172
ADDUCT=[M+H]+
EXACTMASS=438.35007723
FORMULA=N/A
SPLASH=splash10-00dr-0894700000-31dcd82e3664b0c4baee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1939.24365	20.0
END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.073; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002IY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IY
SCANS=1173
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002IZ
PEPMASS=439.357332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.073; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002IZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002IZ
SCANS=1174
ADDUCT=[M+H]+
EXACTMASS=438.35003162
FORMULA=N/A
SPLASH=splash10-0079-0795800000-27c18350978fcbe5a7b0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002J0
PEPMASS=439.35734
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.073; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002J0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002J0
SCANS=1175
ADDUCT=[M+H]+
EXACTMASS=438.35004024
FORMULA=N/A
SPLASH=splash10-007c-0794500000-6fbb43e3b15c6095d1e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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673.46643	120.0
677.78125	20.0
680.75024	20.0
693.73779	20.0
704.94122	92.0
706.76874	20.0
709.30798	20.0
718.45483	164.0
752.16754	20.0
759.26685	20.0
763.2052	20.0
772.98505	20.0
776.06683	20.0
777.51855	20.0
778.51672	20.0
779.50439	20.0
791.14264	20.0
807.76984	20.0
808.25586	20.0
811.88281	20.0
817.73932	20.0
823.70813	20.0
823.8736	128.0
829.04022	20.0
838.54663	20.0
848.58783	20.0
852.17645	20.0
863.72375	20.0
869.13086	20.0
872.90356	20.0
893.42804	20.0
903.97699	20.0
906.35156	20.0
908.47156	20.0
908.57343	20.0
917.93976	20.0
925.27869	20.0
938.09479	20.0
948.91571	20.0
949.95709	20.0
970.57635	44.0
983.82605	20.0
991.34821	20.0
998.84875	20.0
1001.20636	20.0
1001.92358	20.0
1007.99274	20.0
1025.61609	20.0
1040.51721	20.0
1050.87402	20.0
1054.23438	20.0
1058.14978	20.0
1091.02722	20.0
1095.65515	20.0
1113.07019	20.0
1126.90906	24.0
1128.69165	20.0
1146.99243	20.0
1161.83252	20.0
1185.01404	20.0
1186.27356	20.0
1200.00769	20.0
1212.06238	20.0
1223.14099	20.0
1226.89844	20.0
1254.36865	20.0
1282.1217	20.0
1301.14136	20.0
1303.50171	20.0
1318.07715	20.0
1320.63342	20.0
1324.56653	20.0
1327.03503	20.0
1333.69897	20.0
1338.1969	20.0
1354.80786	20.0
1359.00403	20.0
1361.10095	20.0
1362.45081	20.0
1384.77625	20.0
1397.76062	20.0
1401.54639	20.0
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1421.17419	20.0
1424.7439	20.0
1455.27478	20.0
1465.29529	20.0
1521.39124	20.0
1541.1123	68.0
1541.92407	20.0
1548.12866	76.0
1550.00659	20.0
1563.61621	20.0
1564.8822	20.0
1565.53491	20.0
1566.07776	20.0
1571.18799	20.0
1599.95544	20.0
1600.0907	20.0
1605.47107	20.0
1609.20117	20.0
1611.12378	20.0
1616.54663	20.0
1631.72937	20.0
1637.99121	20.0
1645.91821	20.0
1650.98718	20.0
1659.41516	20.0
1661.39185	20.0
1692.67896	20.0
1695.60022	20.0
1709.71008	20.0
1717.75903	20.0
1719.86072	20.0
1720.92456	20.0
1734.55945	20.0
1734.79956	20.0
1746.27026	20.0
1777.42932	20.0
1798.83289	20.0
1801.11023	20.0
1806.46338	20.0
1809.91248	20.0
1823.24109	20.0
1862.26746	20.0
1876.62244	20.0
1913.93359	20.0
1927.15039	20.0
1939.16931	20.0
1941.49878	20.0
1970.23596	20.0
1979.47278	20.0
1983.10095	20.0
1992.91357	20.0
2005.6875	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002J1
PEPMASS=439.357426
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0731; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O); spectral match to CCMSLIB00005724932, (1R,3aS,9bS,11aR)-7-hydroxy-1-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002J1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002J1
SCANS=1176
ADDUCT=[M+H]+
EXACTMASS=438.350125612961
FORMULA=N/A
SPLASH=splash10-059i-2942200000-57d2d1332a96a3220404
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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56.91044	634.0
57.07058	11308.7
58.07368	887.3
58.62341	592.8
59.0499	1776.4
67.05482	14059.0
68.05799	697.3
69.03408	1189.5
69.0705	46364.7
69.54846	4434.2
69.5527	3200.5
70.07393	1030.8
71.0498	3110.5
71.08603	9228.9
72.08137	775.7
77.03917	762.6
79.05476	3766.8
81.07041	60569.3
82.07356	1375.7
83.0497	4494.4
83.08601	19941.9
84.08131	2809.7
84.52419	664.9
85.06528	1827.1
85.10178	1359.0
90.97733	1129.7
91.05471	3777.3
92.94158	632.0
93.07028	23626.8
94.52064	712.5
95.04959	1181.9
95.08595	80760.3
96.08928	4670.1
97.06529	5678.9
97.10149	11980.1
98.98447	946.5
99.08067	4164.7
105.07008	21420.1
105.07668	988.6
107.08582	45036.3
108.08904	3679.0
109.065	1395.1
109.10144	103574.9
109.44733	665.6
110.10479	7158.4
111.0807	4314.4
111.11721	12101.0
113.09613	955.3
114.09118	939.6
117.06992	1128.5
119.08572	31494.2
120.08916	3595.6
121.10131	48071.2
122.10456	1916.4
123.08052	22436.1
123.11693	44814.4
124.08376	990.7
124.12057	1829.9
125.06006	678.1
125.09637	9180.7
125.13268	3619.6
127.11166	1871.4
131.08551	11654.3
133.1012	31711.9
134.1044	3091.4
135.0806	1846.5
135.10646	1540.1
135.11684	39759.3
136.12004	1263.3
137.09616	13288.1
137.13252	23890.1
138.13669	991.8
139.11156	10463.2
143.08539	5972.5
145.10107	25472.4
146.10461	1450.3
147.11678	32848.6
148.12015	4054.3
149.09573	7284.9
149.13243	24038.1
150.13582	3634.6
151.11169	6636.6
151.14755	5611.0
152.11562	995.5
153.12729	16087.6
154.12964	817.3
155.08527	3556.1
157.10092	14702.2
158.10403	1457.8
159.10356	1611.5
159.11671	35724.9
160.12044	3461.5
161.09566	1753.1
161.13248	28903.8
162.13606	3355.1
163.11194	4516.1
163.14789	18232.5
164.15163	1021.1
165.09122	1663.9
165.12729	4363.4
165.16379	1010.3
166.63377	774.8
169.10062	6173.5
171.1167	19605.3
172.12054	1172.5
173.09631	1634.3
173.13246	33741.6
174.13644	2909.1
175.11252	5875.3
175.14815	27491.8
176.15173	3244.5
177.12729	16911.6
177.16362	15803.5
178.13124	1159.2
178.16718	981.9
179.14375	5285.5
179.17912	1519.9
183.11638	8557.2
185.13237	16454.1
186.13763	798.8
187.11142	1707.0
187.14803	23894.9
188.15199	4387.3
189.1277	22176.2
189.16374	69870.6
190.13019	1699.5
190.16783	8175.9
191.14325	12286.5
191.17938	39748.1
192.18274	5653.1
193.15904	1634.3
195.11757	1555.4
197.1321	8418.7
199.14821	16641.5
200.15237	1288.2
201.12752	5027.2
201.16382	16322.8
202.16669	1486.2
203.14337	11975.2
203.17953	20447.0
204.14647	885.4
204.18286	3174.9
205.15857	5704.6
205.19492	8485.6
207.13786	1081.5
207.17418	5746.2
209.13225	5863.0
209.19032	912.2
210.13597	1012.5
211.1481	13662.9
212.15259	3165.2
213.16368	18281.4
214.16772	987.1
215.14442	5593.1
215.17932	14790.8
216.14561	778.8
216.18219	1608.2
217.15915	6647.4
217.19435	9701.0
218.16235	1027.5
218.19778	1331.2
219.13869	4425.8
219.17426	3211.5
219.21056	4286.5
221.13274	994.3
221.15446	1503.6
221.18991	8527.3
223.14819	5713.8
225.1636	8405.1
226.16823	865.0
227.14346	3922.7
227.17941	12715.8
229.15858	8270.0
229.19446	12094.7
230.16135	982.7
230.19943	856.8
231.1741	18968.5
231.21097	3843.6
232.17824	3266.4
233.15321	1208.5
233.19052	1894.6
237.16386	3606.8
239.14351	1046.3
239.17914	8668.4
240.1826	1184.6
241.15868	5445.5
241.19489	7461.6
243.17451	5044.1
243.21056	5610.4
245.18964	7117.4
245.22624	1765.4
247.20596	7538.2
248.20967	1129.1
249.18468	1451.9
251.17972	5379.6
253.19547	7094.2
254.19865	3123.7
255.17424	5694.2
255.21083	5910.6
256.21793	944.7
257.19077	7893.8
257.22653	3298.9
259.20554	4116.1
265.19501	4601.3
266.28391	19191.8
266.30936	1094.5
267.21057	13600.3
267.28748	5040.0
268.21402	2060.5
269.19113	7139.0
269.22626	6501.7
271.20605	10023.5
271.23511	1086.0
273.22171	1181.3
279.21066	9890.5
280.21478	1694.0
281.19058	1458.7
281.22708	5698.9
282.22928	1661.5
283.20593	11072.5
283.24191	4712.6
284.21103	1215.2
284.29498	8491.2
285.22116	20712.3
285.29785	1587.0
286.22531	3223.8
287.20111	1707.8
287.237	1325.1
289.21704	1656.8
292.21255	903.8
293.22635	3387.9
295.20636	4440.8
295.24225	4375.8
296.24536	1126.3
297.22134	39883.5
297.25464	2633.0
298.22488	7733.9
299.23685	7861.3
300.23734	1151.4
301.21674	1657.4
301.2514	1031.1
305.22913	936.5
307.2424	2853.2
309.22165	6734.2
309.25711	2894.5
310.31049	3259.4
311.23639	10367.3
311.27301	3049.7
312.2746	929.8
313.21887	1124.6
313.25104	5272.9
315.23187	26664.7
315.26465	952.0
316.23529	3893.4
319.23886	2748.9
321.25757	4877.2
323.23694	4886.0
323.27307	1531.1
325.25339	7269.5
325.28738	1297.9
327.23303	1356.9
327.26868	3424.5
329.2482	3065.7
333.25726	1183.7
335.27298	3165.2
337.25247	7835.7
337.289	1808.9
338.25598	1406.3
339.2681	15711.5
340.27106	1820.7
341.28201	2734.8
343.26163	1541.9
347.27252	1134.7
349.29117	1076.1
351.26889	3310.7
353.28445	3562.2
355.2627	29381.9
356.26624	7394.5
357.2789	9091.1
358.28333	1776.2
363.30414	2967.2
365.28445	6348.7
366.28979	1285.1
367.29898	1299.0
371.16312	25263.3
372.16562	7056.6
379.29803	3536.6
381.31589	11328.4
382.3183	2921.2
383.29398	3852.7
385.08978	922.6
391.33502	1167.5
393.35257	8296.4
394.35565	1837.5
395.33148	1780.4
403.33578	9597.5
404.33911	3356.8
409.34454	5519.4
410.35007	1337.8
411.36197	7289.1
412.36588	3652.2
420.28613	2822.9
421.34659	89463.7
422.35059	23767.7
438.20416	1195.4
438.26624	8122.4
438.31369	2380.4
439.31253	4388.1
439.35791	115035.0
440.30008	1355.0
440.36118	36667.9
440.42285	8468.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002J2
PEPMASS=439.357561
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0733; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002J2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002J2
SCANS=1177
ADDUCT=[M+H]+
EXACTMASS=438.35026064
FORMULA=N/A
SPLASH=splash10-007c-0984600000-c218a0b8e164af9d7840
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08442	224.0
83.82539	20.0
84.99615	20.0
91.05711	40.0
93.06946	148.0
94.66809	236.0
95.08878	568.0
97.09889	260.0
98.103	324.0
105.07165	328.0
107.08677	160.0
108.09393	364.0
109.06339	264.0
109.09914	676.0
109.31683	92.0
109.44781	68.0
109.49773	120.0
110.10601	192.0
111.07717	188.0
111.11907	256.0
114.09451	224.0
115.0798	212.0
119.08656	756.0
119.87379	20.0
121.10092	1012.0
122.30417	20.0
123.08148	168.0
123.11573	656.0
125.06111	156.0
125.09891	204.0
127.14979	244.0
129.08807	184.0
131.08688	252.0
133.10048	336.0
134.10501	252.0
135.11678	1064.0
136.12233	148.0
137.05634	236.0
137.10056	224.0
137.13446	520.0
137.17505	144.0
138.09863	200.0
138.13464	236.0
141.03195	20.0
141.16655	280.0
143.06723	240.0
145.10359	220.0
146.10269	236.0
147.11714	336.0
148.11879	168.0
149.05659	80.0
149.13173	436.0
150.35062	20.0
151.07545	176.0
151.15121	148.0
152.11572	208.0
152.15251	248.0
157.10197	440.0
159.11458	924.0
161.09856	336.0
161.13596	948.0
161.39619	68.0
162.13074	232.0
163.11307	184.0
163.14671	476.0
164.15126	192.0
164.79565	224.0
165.13165	296.0
166.80765	108.0
167.0645	176.0
167.09534	316.0
169.09984	188.0
170.11092	280.0
171.11394	660.0
171.65396	20.0
172.12572	220.0
173.13084	952.0
174.13565	192.0
175.10661	192.0
175.14734	696.0
175.54883	140.0
176.15253	180.0
177.1265	388.0
177.16249	588.0
178.16901	524.0
179.14932	328.0
179.18271	364.0
179.25577	140.0
179.57797	48.0
180.02313	136.0
181.19064	40.0
182.10464	160.0
183.11978	696.0
184.13268	268.0
184.49164	92.0
185.09969	188.0
185.13313	360.0
186.13702	140.0
187.10657	120.0
187.14597	632.0
188.11951	240.0
188.14951	496.0
188.70346	208.0
189.12474	556.0
189.16223	420.0
190.13168	184.0
190.17006	152.0
190.4635	184.0
191.1456	624.0
191.17953	1600.0
192.08566	188.0
192.1812	328.0
193.12303	212.0
193.15619	196.0
193.19487	388.0
194.12164	260.0
194.17151	220.0
194.46248	152.0
195.09784	228.0
195.79265	132.0
197.13109	228.0
197.19156	180.0
199.14673	948.0
200.89372	140.0
201.12468	296.0
201.16264	380.0
202.1665	172.0
203.11171	316.0
203.14497	440.0
203.17958	528.0
203.42915	88.0
204.1443	136.0
204.96031	224.0
205.15796	216.0
205.19859	464.0
205.75514	48.0
207.16624	180.0
209.12517	388.0
209.19704	228.0
211.15115	228.0
212.14886	180.0
213.12459	272.0
213.16417	500.0
214.17186	232.0
215.14406	160.0
215.17664	388.0
216.15186	252.0
216.17525	164.0
217.1635	672.0
217.19328	476.0
218.07932	196.0
218.16739	264.0
218.41411	68.0
219.172	548.0
219.21136	244.0
220.17752	536.0
221.15205	164.0
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222.63271	108.0
223.14319	200.0
224.17188	184.0
225.17111	212.0
226.16457	136.0
227.1387	212.0
227.18221	156.0
228.18565	180.0
229.15489	316.0
229.19423	304.0
230.16133	140.0
231.17441	464.0
231.21617	264.0
232.1774	188.0
232.98936	108.0
233.1545	1164.0
233.19006	264.0
233.32857	128.0
233.965	40.0
234.16316	128.0
234.79283	132.0
235.17018	2108.0
236.17216	304.0
237.15955	192.0
237.18404	152.0
238.22922	196.0
238.82793	80.0
239.17651	464.0
242.1915	52.0
242.62172	80.0
243.13817	208.0
243.21033	372.0
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244.17868	128.0
245.1582	192.0
245.2049	316.0
245.23201	208.0
247.16454	596.0
247.21063	200.0
248.17114	156.0
249.13666	124.0
249.18687	344.0
250.17009	256.0
250.87807	60.0
251.18044	232.0
251.65326	76.0
251.71002	20.0
251.99081	76.0
252.03815	72.0
255.20782	280.0
257.19244	820.0
257.23111	272.0
258.19171	124.0
258.23642	232.0
259.16052	208.0
261.17975	156.0
262.18399	200.0
263.24088	176.0
265.19266	184.0
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267.21338	148.0
268.21848	232.0
268.43991	20.0
269.22571	260.0
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END IONS

BEGIN IONS
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PEPMASS=439.357636
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0733; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002J3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002J3
SCANS=1178
ADDUCT=[M+H]+
EXACTMASS=438.35033632
FORMULA=N/A
SPLASH=splash10-000l-0795800000-42632b1a14723b6c1c97
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1891.62512	20.0
1956.8092	20.0
1967.39404	20.0
1972.77661	20.0
1998.92871	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002J4
PEPMASS=439.358227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0739; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002J4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002J4
SCANS=1179
ADDUCT=[M+H]+
EXACTMASS=438.350927091232
FORMULA=N/A
SPLASH=splash10-000i-0950200000-cd185259f8d8eebb98ab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002J5
PEPMASS=439.357876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0736; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002J5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002J5
SCANS=1180
ADDUCT=[M+H]+
EXACTMASS=438.35057603
FORMULA=N/A
SPLASH=splash10-000l-0794800000-2914b53c2fdebdeee99b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0735; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002J6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002J6
SCANS=1181
ADDUCT=[M+H]+
EXACTMASS=438.35050053
FORMULA=N/A
SPLASH=splash10-000i-0552900000-5e434a509a6e7bb5252e
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INSTRUMENT_VENDOR=Bruker
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508.99805	21.0
513.31989	30.0
561.62067	18.0
567.33282	21.0
751.31128	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002J7
PEPMASS=439.358144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0738; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002J7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002J7
SCANS=1182
ADDUCT=[M+H]+
EXACTMASS=438.350844292165
FORMULA=N/A
SPLASH=splash10-000j-0950100000-4e0b31a8383dfd0f28f5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002J8
PEPMASS=439.360323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.076; sirius atomic difference: 7C, 8H, -2O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005724932, (1R,3aS,9bS,11aR)-7-hydroxy-1-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002J8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002J8
SCANS=1183
ADDUCT=[M+H]+
EXACTMASS=438.353023414111
FORMULA=N/A
SPLASH=splash10-0abj-2941200000-b965d4a8b473984ecb39
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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69.03409	2881.0
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79.05483	25094.8
81.07047	143094.7
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97.06527	18267.3
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120.08929	7192.8
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139.08856	1192.2
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141.07076	2566.2
141.09152	2351.7
143.08578	24786.1
143.10751	2352.9
145.06551	1461.2
145.10126	73720.4
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147.08116	9273.5
147.11694	82008.5
148.12051	7901.1
149.09618	82375.9
149.10815	2546.8
149.13257	72481.8
150.09978	8019.0
150.13657	7684.6
151.0757	11797.3
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151.11182	92724.9
151.12437	1553.3
151.14792	11716.1
152.11562	8972.1
153.09154	5241.0
153.12741	28964.7
155.01009	1333.7
155.08519	11332.4
156.07687	41792.6
156.08957	1954.5
157.08098	2320.7
157.10138	40921.7
157.11369	2293.1
158.10545	2970.0
159.08136	4820.1
159.11685	84553.9
160.12033	11142.5
161.09605	15223.1
161.13255	81121.9
162.10042	1333.2
162.13576	10384.3
163.07629	1888.9
163.11206	16398.5
163.14813	52834.8
164.11583	1943.2
164.15216	5646.8
165.05489	1673.7
165.09117	36587.6
165.12733	14517.0
165.16451	2045.8
166.09512	15232.3
167.07178	1745.0
167.08536	2063.1
167.10762	4627.9
167.30692	1240.6
168.10286	5571.3
169.10109	28348.0
169.1225	1656.7
171.10223	2517.3
171.11687	50455.6
172.1208	7701.3
173.09703	10197.7
173.11766	2770.1
173.13266	84468.5
174.13568	12368.8
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176.15196	6849.2
177.09167	2723.0
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177.16385	41663.9
178.1313	1837.6
178.16765	6429.5
179.08559	1516.2
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180.07036	1155.9
180.10162	1535.0
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181.08792	1290.9
181.10229	6276.5
181.12285	6309.3
183.10153	2631.4
183.11665	25061.7
184.1212	2184.2
185.09689	2731.1
185.13258	41924.9
186.10049	1395.7
186.13748	5495.8
187.11258	12912.5
187.14822	72708.8
188.15147	12194.6
189.09143	6256.9
189.12764	35384.9
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190.13164	2508.2
190.16779	6832.4
191.07039	1940.1
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191.1434	25628.3
191.17947	52453.6
192.18336	6768.1
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193.12286	6143.9
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203.10797	5945.4
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286.22501	10144.9
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297.25497	2657.4
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315.17093	2604.2
315.23257	18288.3
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317.17703	1359.6
319.241	2035.2
321.22427	2289.6
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322.27509	15286.5
323.23898	3206.7
323.27493	6859.5
325.21854	4073.4
325.25476	11395.7
326.25659	2563.0
327.2681	11630.1
328.27164	1839.9
329.24835	4946.8
330.25323	2003.0
333.25836	1792.5
335.2742	5075.8
337.25583	5348.6
337.29178	2588.1
339.23267	5608.0
339.27008	16105.3
340.27438	2983.5
343.22961	2313.9
343.26797	2979.2
347.27432	3071.6
349.29062	1724.3
350.29742	1776.5
351.2168	5410.3
351.26849	4883.1
351.30725	12411.6
352.30975	1751.8
353.28555	8638.8
353.3226	6272.8
355.26559	5116.4
357.24127	2862.3
357.28119	13968.5
358.28183	3089.2
361.2446	2542.6
361.28964	1947.2
363.30429	16606.8
364.31039	2752.9
365.28607	8414.9
367.22769	7387.4
368.23227	2221.7
369.27902	9225.2
374.27182	2408.4
374.31577	2206.2
375.30905	2314.6
379.30118	2873.9
381.31464	24299.9
382.32275	2267.5
383.29617	2580.9
385.23575	8964.3
391.33548	16887.7
392.34171	2726.3
393.31531	7215.9
393.35791	11346.8
394.31863	2266.1
395.33392	2958.7
403.25269	6739.8
403.2937	3854.9
403.33655	27132.9
404.29367	2147.4
404.34186	8521.9
409.26633	2116.6
409.34711	103450.5
410.35056	29709.4
410.39835	1578.9
411.3638	19018.1
420.27695	2304.4
420.32413	18900.9
421.22092	2200.7
421.34949	137710.8
422.30032	2180.1
422.35156	49827.2
438.19989	16302.1
438.26083	16541.7
438.33939	9693.7
439.21002	11550.4
439.27014	91518.6
439.36066	252701.2
440.26663	20918.7
440.36548	73885.5
441.21942	11992.7
464.22015	2473.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002J9
PEPMASS=439.35798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0737; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002J9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002J9
SCANS=1184
ADDUCT=[M+H]+
EXACTMASS=438.35067995
FORMULA=N/A
SPLASH=splash10-000l-0984800000-f115f57f69746f7fd3a0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1804.48621	20.0
1983.12866	20.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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315.23376	2177.6
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327.26868	24484.3
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331.0676	828.9
332.16422	1471.5
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365.28247	1258.1
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393.31876	7882.1
397.34576	1970.9
403.33569	12171.2
409.34827	904.8
411.36246	2006.2
414.3208	683.6
421.9501	1009.6
END IONS

BEGIN IONS
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PEPMASS=439.358012
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0737; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002JB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JB
SCANS=1186
ADDUCT=[M+H]+
EXACTMASS=438.35071169
FORMULA=N/A
SPLASH=splash10-000i-0894700000-ddf3834c1b9ab0998399
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1994.92212	20.0
2003.42908	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002JC
PEPMASS=439.358034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0737; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002JC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JC
SCANS=1187
ADDUCT=[M+H]+
EXACTMASS=438.35073378
FORMULA=N/A
SPLASH=splash10-0079-0894700000-8dd1404b6c2c48d6b078
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002JE
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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END IONS

BEGIN IONS
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PEPMASS=439.35813
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0738; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002JF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JF
SCANS=1190
ADDUCT=[M+H]+
EXACTMASS=438.35083003
FORMULA=N/A
SPLASH=splash10-00dr-0885900000-e0abec13d77dec3278f3
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002JG
PEPMASS=439.358338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.074; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002JG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JG
SCANS=1191
ADDUCT=[M+H]+
EXACTMASS=438.35103787
FORMULA=N/A
SPLASH=splash10-0079-0894800000-c7397fdc3a584323914f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=439.358567
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 60.0743; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002JH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JH
SCANS=1192
ADDUCT=[M+H]+
EXACTMASS=438.35126667
FORMULA=N/A
SPLASH=splash10-0079-0894700000-2e642190f2400a047a73
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002JI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JI
SCANS=1193
ADDUCT=[M+H]+
EXACTMASS=440.32698445
FORMULA=N/A
SPLASH=splash10-001i-0692100000-a7a2b68a9c8b29e110dd
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002JJ
PEPMASS=441.335575
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0513; buddy atomic difference: 6C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002JJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JJ
SCANS=1194
ADDUCT=[M+H]+
EXACTMASS=440.32827455
FORMULA=N/A
SPLASH=splash10-006x-0575900000-70a563ed22a9671ba1b0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002JK
PEPMASS=441.336214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0519; sirius atomic difference: 6C, 6H, -1O; buddy atomic difference: 6C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002JK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JK
SCANS=1195
ADDUCT=[M+H]+
EXACTMASS=440.32891368
FORMULA=N/A
SPLASH=splash10-00fr-0951000000-5b30c196e976332d55cb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002JL
PEPMASS=441.33593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0516; sirius atomic difference: 6C, 6H, -1O; buddy atomic difference: 6C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002JL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JL
SCANS=1196
ADDUCT=[M+H]+
EXACTMASS=440.32862962
FORMULA=N/A
SPLASH=splash10-000f-0953600000-b866fe0e8f933b5d0574
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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743.14764	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002JM
PEPMASS=441.336297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.052; sirius atomic difference: 6C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002JM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JM
SCANS=1197
ADDUCT=[M+H]+
EXACTMASS=440.328996966501
FORMULA=N/A
SPLASH=splash10-05gi-2941100000-bfad69b463abdb0ac198
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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365.28604	3859.3
367.263	8969.1
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377.28174	17296.9
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387.26624	7153.8
387.30991	13592.8
391.30298	3410.1
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395.3331	7403.6
397.30972	3075.0
405.27618	19863.5
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406.30356	4420.5
423.32764	210724.5
441.14624	5886.0
441.2847	71169.7
441.3353	238357.1
447.34656	18419.9
448.34793	3228.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002JN
PEPMASS=441.336178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0519; sirius atomic difference: 6H, 4N; buddy atomic difference: 6C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002JN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JN
SCANS=1198
ADDUCT=[M+H]+
EXACTMASS=440.32887835
FORMULA=N/A
SPLASH=splash10-006x-0575900000-be125dc5153814c2b273
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1982.04675	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002JO
PEPMASS=441.33618
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0519; sirius atomic difference: 6C, 6H, -1O; buddy atomic difference: 6C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002JO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JO
SCANS=1199
ADDUCT=[M+H]+
EXACTMASS=440.32887976
FORMULA=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0519; sirius atomic difference: 6C, 6H, -1O; buddy atomic difference: 6C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002JP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JP
SCANS=1200
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0522; sirius atomic difference: 6C, 6H, -1O; buddy atomic difference: 6C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002JQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JQ
SCANS=1201
ADDUCT=[M+H]+
EXACTMASS=440.32919834
FORMULA=N/A
SPLASH=splash10-006x-0565900000-aacbdcc7fa9075a33235
MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002JR
PEPMASS=441.336496
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0522; sirius atomic difference: 6C, 6H, -1O; buddy atomic difference: 6C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002JR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JR
SCANS=1202
ADDUCT=[M+H]+
EXACTMASS=440.32919622
FORMULA=N/A
SPLASH=splash10-006x-0665900000-e5b7be93f5e104aa13ab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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INCHIAUX=N/A
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BEGIN IONS
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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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447.34564	25146.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002JV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JV
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MS2_EXPLAINED_INTENSITY=N/A
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174.13574	2012.0
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175.11124	2267.3
175.14778	7331.1
177.09077	2008.0
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179.10637	661.7
179.14278	624.8
181.10074	535.5
183.11655	4803.1
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187.07491	766.0
187.11156	2705.3
187.14777	7108.5
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190.16638	519.6
191.06981	510.6
191.10628	11087.4
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192.11005	692.4
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193.12192	656.9
195.11652	2796.3
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199.11142	1897.1
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266.1976	783.8
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268.21381	875.4
269.1539	514.3
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269.22556	4302.1
271.16806	943.2
271.20496	1021.7
271.24176	754.0
279.20984	2487.0
280.2135	631.3
281.15338	7292.0
281.22552	1009.7
282.15674	1086.4
283.1684	2221.8
283.20456	3580.0
283.241	4854.2
285.18381	2426.6
285.22104	3476.3
286.26001	729.4
289.09891	588.7
291.78159	773.3
293.22583	3097.4
293.28256	1009.6
295.24149	2548.8
297.18469	749.4
297.22052	2837.9
299.16315	3028.4
299.19986	2189.1
299.23584	724.6
301.17819	592.4
301.25174	516.2
307.09573	525.6
307.20358	798.6
307.24149	2961.4
309.21976	734.8
309.25681	3245.5
311.23575	4516.5
312.24277	1050.9
313.25012	757.7
314.21869	751.9
315.11368	621.0
315.2309	20677.3
316.11978	518.6
316.23413	5116.1
317.12903	5547.9
317.20987	549.1
321.22079	577.6
323.27182	1066.5
325.2518	8775.2
326.25482	1037.0
339.22913	936.1
339.26752	1108.5
353.16428	611.2
353.2832	565.6
363.30322	5106.4
364.30655	875.4
367.29974	653.1
379.29831	885.5
381.23645	558.9
381.31415	32749.0
382.31717	6998.8
391.29886	1004.4
391.33469	3587.4
395.29279	953.7
400.2691	509.4
400.59976	607.6
405.27917	743.1
405.31497	1161.0
407.29395	507.6
409.31189	1469.2
409.34564	13608.8
410.34958	2143.2
412.32156	782.6
423.2894	2006.4
423.32574	2134.9
423.36035	1127.7
440.35803	921.6
440.39355	681.4
441.25644	5457.3
441.2977	1765.7
441.33563	3795.1
441.37091	2579.0
442.25885	773.4
442.33524	673.9
442.37173	865.2
455.90231	722.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002JW
PEPMASS=441.370021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0857; sirius atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002JW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JW
SCANS=1207
ADDUCT=[M+H]+
EXACTMASS=440.36272085
FORMULA=N/A
SPLASH=splash10-0006-0684900000-ceda007077a33b344a88
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002JZ
PEPMASS=441.370921
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0866; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002JZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002JZ
SCANS=1210
ADDUCT=[M+H]+
EXACTMASS=440.36362079
FORMULA=N/A
SPLASH=splash10-0006-0886900000-70a95698c789fd786f0a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002K0
PEPMASS=441.371119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0868; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002K0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002K0
SCANS=1211
ADDUCT=[M+H]+
EXACTMASS=440.36381858
FORMULA=N/A
SPLASH=splash10-0006-0775900000-ee97ca529bc74bb661ab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002K1
PEPMASS=441.371619
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0873; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002K1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002K1
SCANS=1212
ADDUCT=[M+H]+
EXACTMASS=440.36431942
FORMULA=N/A
SPLASH=splash10-0a4i-0951200000-ca1088bf49d7e383e1ff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=441.371368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0871; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002K2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002K2
SCANS=1213
ADDUCT=[M+H]+
EXACTMASS=440.36406849
FORMULA=N/A
SPLASH=splash10-0006-0685900000-c752191dbfd99d8d5670
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002K3
PEPMASS=441.371318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.087; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002K3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002K3
SCANS=1214
ADDUCT=[M+H]+
EXACTMASS=440.36401836
FORMULA=N/A
SPLASH=splash10-05g3-0893800000-ec9efa3539161c4621b6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1996.052	20.0
END IONS

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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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423.36832	101499.5
441.32379	104085.9
441.37106	87696.3
447.34616	6787.2
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002K5
SCANS=1217
ADDUCT=[M+H]+
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1912.27051	20.0
1998.65649	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002K6
PEPMASS=441.371704
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0874; sirius atomic difference: 1C, 10H, 4N, -1O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002K6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002K6
SCANS=1218
ADDUCT=[M+H]+
EXACTMASS=440.364404101563
FORMULA=N/A
SPLASH=splash10-0a5a-3930000000-ea01a123cd5b787d4dc7
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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283.17038	4773.4
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297.25601	2725.1
299.1651	2847.2
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325.21817	3176.9
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339.23178	1995.0
363.26822	2339.9
367.26395	3588.1
381.27649	2162.5
395.29413	2469.1
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423.28403	9155.9
423.32816	25962.7
423.37137	2335.2
441.33865	48598.3
441.38354	2418.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002K7
PEPMASS=441.371886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0876; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002K7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002K7
SCANS=1219
ADDUCT=[M+H]+
EXACTMASS=440.36458577
FORMULA=N/A
SPLASH=splash10-0006-0563900000-cc69d35415e0fc14d15a
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=441.372053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0878; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002K8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002K8
SCANS=1220
ADDUCT=[M+H]+
EXACTMASS=440.3647533
FORMULA=N/A
SPLASH=splash10-0596-0884900000-95e4fa16d21c2af912ad
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002K9
PEPMASS=441.372511
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0882; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002K9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002K9
SCANS=1221
ADDUCT=[M+H]+
EXACTMASS=440.3652112
FORMULA=N/A
SPLASH=splash10-006x-0894800000-9e52e0dfd66ae7f19580
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KA
PEPMASS=441.372669
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0884; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KA
SCANS=1222
ADDUCT=[M+H]+
EXACTMASS=440.36536909
FORMULA=N/A
SPLASH=splash10-006x-0673900000-5efc44d79e7b971984c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KB
PEPMASS=441.372688
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0884; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KB
SCANS=1223
ADDUCT=[M+H]+
EXACTMASS=440.36538794
FORMULA=N/A
SPLASH=splash10-006x-0784900000-bd4bcef53e985e3b720a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KC
PEPMASS=441.372683
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0884; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KC
SCANS=1224
ADDUCT=[M+H]+
EXACTMASS=440.36538334
FORMULA=N/A
SPLASH=splash10-0006-0795800000-4e929282b2ae53bb40c0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KD
PEPMASS=441.373073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0888; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KD
SCANS=1225
ADDUCT=[M+H]+
EXACTMASS=440.36577348
FORMULA=N/A
SPLASH=splash10-0006-0564900000-c8a8fe2e2ce354fb8588
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=441.373786
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 62.0895; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KE
SCANS=1226
ADDUCT=[M+H]+
EXACTMASS=440.36648644
FORMULA=N/A
SPLASH=splash10-0076-0673900000-d0cbbda4ae79829532b3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1965.39111	20.0
1981.09229	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KF
PEPMASS=442.316356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 63.0321; sirius atomic difference: 1C, 5H, 1N, 2O; buddy atomic difference: 1C, 5H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KF
SCANS=1227
ADDUCT=[M+H]+
EXACTMASS=441.309055786559
FORMULA=N/A
SPLASH=splash10-00di-2967000000-023dee84b63487950876
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.0545	10282.3
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81.06767	1889.4
81.07008	36976.2
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150.13583	1739.2
151.07523	6895.3
151.11198	7896.6
152.10718	1920.7
153.09103	5556.1
155.07037	12694.3
155.08585	6556.4
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157.08624	2320.5
157.10152	16445.9
158.105	2573.1
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159.11693	46700.1
160.12032	6604.5
161.09625	6830.4
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162.05508	2278.7
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163.07555	1664.5
163.11172	8175.1
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165.06583	3386.9
165.091	5970.8
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167.0705	2633.5
167.10678	7001.0
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170.08945	3381.3
171.0799	1929.4
171.11681	21887.8
172.12016	3522.6
173.09627	4551.1
173.11722	2014.0
173.13261	32437.6
174.13573	3686.8
175.11206	8083.3
175.14828	13764.9
176.04678	4737.9
176.15172	3323.5
177.05453	13658.4
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177.12744	6235.2
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178.12975	1963.0
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179.10701	3645.0
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181.10066	1568.4
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182.10895	1945.4
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186.13611	3443.7
187.11139	3457.0
187.14819	11285.4
189.12755	3478.3
189.16357	5216.8
190.16756	1504.4
191.1064	8478.5
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195.11707	2745.4
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211.13272	2005.0
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214.16704	7270.4
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217.12259	2015.4
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287.44867	1525.7
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293.22662	12021.2
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297.18472	4386.6
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315.19479	3225.3
317.22708	6941.5
318.23007	2788.2
319.0596	2317.2
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326.22293	2611.8
326.2558	3451.2
327.26828	4906.2
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330.25165	3721.4
335.237	22430.9
336.241	5077.4
343.26306	5237.9
351.08679	12542.3
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353.24777	138363.4
354.25116	39696.3
355.25452	2895.3
356.81024	1383.9
357.17413	1924.9
359.18762	1511.8
370.24722	6533.2
370.89099	1450.8
371.25833	359470.5
372.26178	91286.0
373.26541	10267.5
387.30051	1845.3
388.25662	11349.7
389.18347	2247.6
389.23199	2432.6
389.26886	128245.9
390.27216	44898.0
391.27536	2589.6
401.73318	1524.0
406.31503	1910.9
407.19205	1742.4
407.2796	24092.9
408.28333	5350.8
408.6525	1471.1
423.32413	1590.8
425.29041	3439.3
425.3378	2204.0
443.23853	2530.3
443.31601	1901.5
444.24551	2106.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KG
PEPMASS=442.316482
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 63.0322; sirius atomic difference: 1C, 5H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KG
SCANS=1228
ADDUCT=[M+H]+
EXACTMASS=441.309182036995
FORMULA=N/A
SPLASH=splash10-0a4i-0920000000-8c45bae56844583b9a42
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.04893	1626.7
107.08546	9786.6
109.06485	11945.3
109.1012	23487.7
111.08047	2407.0
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117.06955	2043.6
119.08545	13236.5
120.56033	1362.1
121.06487	3649.6
121.10117	14383.3
123.08032	3628.1
123.11684	9072.6
125.05951	5655.2
127.07183	1253.2
127.0754	14034.1
131.08533	4353.2
133.06464	3280.8
133.10124	9676.3
135.08008	3343.5
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137.13249	3408.6
137.20177	1317.1
139.03859	3996.1
139.07506	5765.5
139.11185	1454.2
141.05414	2711.9
141.09084	1864.9
143.07031	4822.7
145.1013	7101.4
147.11685	8148.6
149.05988	1470.1
149.09615	1472.5
149.13246	8812.0
151.0752	5887.5
151.14774	3835.3
151.16977	1323.3
153.05423	2376.2
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157.10118	1775.2
159.11678	4014.2
161.13231	7146.3
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163.14803	3488.9
165.05458	4602.4
167.07024	2539.5
169.08598	16038.6
171.06468	2127.2
171.1169	1919.0
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177.05437	1387.2
177.1636	6159.3
178.09425	1274.1
179.06998	3709.2
179.17943	4343.1
181.08484	1604.2
181.10083	1898.4
181.66742	1689.6
183.06496	3156.6
183.11632	1932.0
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187.09634	8536.5
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199.14709	1371.4
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203.1795	5827.4
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213.07591	9375.2
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215.0916	2403.3
215.1795	3313.8
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221.1899	1733.8
223.14783	2528.6
227.09122	3551.3
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231.21078	8896.2
232.21362	2617.5
233.22623	2254.3
239.17911	2079.6
241.10658	2108.2
255.17529	1425.3
257.22583	2071.6
259.13062	1279.7
259.2417	2837.9
268.92477	1277.6
271.24149	2297.0
274.94199	1173.5
277.18082	1294.0
283.16974	1654.1
283.24222	2381.6
287.1629	1420.6
297.25674	2206.3
301.25281	2002.3
307.24066	1801.2
315.19479	1695.4
316.67462	2394.4
316.68832	2141.6
316.7164	1973.5
323.18457	1855.9
325.25305	2053.9
337.20053	2680.4
351.21579	5584.5
353.24704	3129.7
371.25781	6050.6
389.26926	3974.1
390.2706	1793.3
407.2789	13262.0
442.24445	1383.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KH
PEPMASS=442.3241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 63.0398; sirius atomic difference: 2C, 7H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KH
SCANS=1229
ADDUCT=[M+H]+
EXACTMASS=441.3168
FORMULA=N/A
SPLASH=splash10-00du-1947100000-5b9c3e77e4315420f41f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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80.05004	3982.4
81.03431	4712.6
81.07059	44475.4
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91.05496	12285.5
93.07052	23873.0
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95.04985	11928.2
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97.06557	10127.7
97.10185	10174.6
98.06057	7753.9
99.04454	6990.3
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100.076	4054.4
101.0602	4705.3
105.0704	26338.6
106.07441	3801.5
107.0499	5726.8
107.08593	31800.5
109.02885	3033.2
109.06541	9132.7
109.10175	27660.1
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111.08078	7346.5
111.1171	3543.1
113.09686	5120.2
114.0557	5380.4
116.07091	5705.9
117.05506	13739.0
117.07018	11209.8
119.08606	24721.2
120.08079	4822.6
121.06593	4983.2
121.10156	28972.0
123.08057	5999.9
123.11748	12594.4
124.07645	6058.4
125.05988	5601.7
125.09666	11658.8
127.07555	5681.7
128.03468	4078.2
128.07115	4134.1
129.05524	3547.7
129.06868	2815.9
130.04996	6027.1
130.08711	8971.1
131.08614	25754.1
132.07745	3713.5
132.1024	3964.2
133.10141	36197.3
135.0802	7272.1
135.11736	27257.2
137.06018	16695.7
137.09605	10189.1
138.09146	3776.1
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140.10742	3709.0
141.0912	4953.8
142.0267	224573.3
142.08675	6538.0
143.07065	7529.2
143.08618	7036.6
145.1013	40214.3
147.08086	6466.4
147.11722	39859.5
149.09633	14681.3
149.13316	15252.9
150.12793	5775.6
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151.112	18541.5
153.09134	5768.0
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154.08658	3884.4
154.12283	6794.5
155.07062	21338.8
155.08459	4219.2
155.10634	3628.2
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157.08963	2770.6
157.10144	19009.0
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161.09641	3968.9
161.13274	34451.5
163.07475	3587.9
163.11177	15415.7
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165.09207	7631.0
165.12756	7318.5
166.1228	5447.5
167.07199	4012.2
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168.13835	3804.7
169.08629	16232.6
169.1004	6353.6
170.11807	5655.2
171.10355	5433.7
171.1163	21113.7
173.09637	8143.0
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173.13316	30615.6
175.07607	4218.6
175.11266	6299.7
175.14841	12297.4
177.05507	7005.4
177.12813	10561.3
177.16301	3110.7
179.07103	8407.0
179.10704	9302.8
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180.10005	4280.9
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193.12292	7145.6
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223.15079	6300.3
225.12733	3945.2
225.16415	11526.2
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283.14331	8037.4
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289.1803	4864.1
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293.21365	6056.3
296.22989	5322.7
297.18582	5868.8
307.24359	15427.6
311.20175	4316.1
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315.19537	6125.8
317.22888	7820.9
325.2533	20991.9
329.21222	5987.1
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332.22247	5750.2
335.23697	38431.3
342.24417	4464.6
343.26389	11519.4
347.18906	4451.0
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360.2543	6831.3
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378.22455	4811.8
382.25958	15653.3
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410.25476	6407.2
424.26831	58991.9
424.32062	6405.9
442.23923	78382.9
442.29779	29341.7
442.32773	20430.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KI
PEPMASS=443.312736
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0284; sirius atomic difference: 5C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KI
SCANS=1230
ADDUCT=[M+H]+
EXACTMASS=442.3054364872981
FORMULA=N/A
SPLASH=splash10-0ac1-2941100000-256075cf5372b4fa0458
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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111.04358	3895.8
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113.05888	4790.7
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117.05398	6094.8
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121.10036	60979.6
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137.09505	23187.9
137.13158	34748.1
139.07422	9365.8
139.11095	13151.0
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141.12668	7238.3
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143.10675	4019.8
145.06387	7941.0
145.10023	56295.3
147.07965	18876.7
147.11584	46899.0
148.02402	5752.0
149.02254	4575.1
149.05873	5297.1
149.09538	23611.8
149.13162	27309.9
151.07451	11395.5
151.11092	13464.9
151.14697	4604.7
153.05321	3282.1
153.09039	8789.6
153.1264	7561.8
155.07132	2334.4
155.08464	13091.0
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155.14224	5335.2
157.06458	3778.2
157.10034	41252.5
157.12123	4988.9
159.0643	12276.4
159.07947	15898.0
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159.11592	42500.7
161.05852	5417.6
161.09521	19803.7
161.13129	29514.8
163.07457	6520.7
163.1107	18316.3
163.14708	20906.6
165.09007	15400.4
165.12627	18771.8
165.16266	13096.8
167.06889	2390.9
167.08463	3058.1
167.10608	6387.3
168.09177	2695.9
169.08566	4687.3
169.09984	22647.8
171.07962	9252.6
171.11568	35558.1
172.11937	2435.8
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173.13133	35630.5
175.07463	4884.9
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175.14644	22448.3
177.09053	11602.5
177.12581	10761.3
177.16283	5329.7
179.10579	11064.4
179.14206	7463.7
181.09991	9953.1
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181.15773	3335.7
183.07947	4458.0
183.11543	26565.5
185.09492	14928.2
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187.07532	3653.9
187.11061	26636.4
187.14688	19430.9
188.14969	2842.6
189.08998	15237.7
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191.10524	20598.7
191.14232	8192.4
191.17828	4799.6
193.10008	6160.5
193.12115	5163.5
193.15724	5722.1
195.10025	7014.6
195.11589	15989.3
195.13565	4860.5
196.12094	2898.7
197.09517	7411.3
197.13104	27608.3
199.11034	22018.5
199.14696	24528.3
201.09035	4455.7
201.12646	15487.2
201.16219	16071.8
202.09695	2439.1
203.10571	6593.3
203.14215	12403.3
203.1786	6340.8
205.12099	8535.6
205.15752	5905.8
207.09917	3201.1
207.11559	7086.8
207.13686	8295.3
208.14113	2538.4
209.1317	25947.5
209.15056	3199.2
211.11052	8999.1
211.14708	20258.9
213.09082	3084.7
213.12671	20551.6
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214.13199	3167.5
215.10622	14577.6
215.14175	22504.8
215.17796	8708.3
217.08421	3158.2
217.12138	6809.6
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217.19411	3747.0
219.11729	3900.5
219.13625	7719.8
219.173	3734.6
221.13152	7258.7
221.15219	5171.4
223.11102	5130.3
223.14795	14249.7
225.12721	12656.5
225.16264	15212.6
227.10555	5664.3
227.14182	22760.5
227.17758	11904.9
229.12079	8626.7
229.15739	15282.0
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231.1375	10919.0
231.17279	6044.4
231.20999	4077.3
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233.15231	8982.7
235.1472	9919.1
236.15569	2915.7
237.12628	6586.9
237.16301	10924.9
239.10588	2851.8
239.14268	12909.7
239.1785	11093.5
241.1208	7734.7
241.15718	13021.6
241.19403	6096.1
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243.17175	7050.1
243.21001	2662.9
245.15224	11539.8
247.14668	3769.6
247.16824	9006.0
247.20358	2734.5
249.16243	8514.3
249.18488	2360.4
251.14197	6678.3
251.17743	9426.1
253.12021	3970.9
253.15785	8165.7
253.1942	9003.1
255.13646	5232.7
255.17244	9799.7
255.20868	6297.5
257.15109	6328.0
257.18918	7888.9
259.12994	3994.3
259.16809	7932.7
261.14566	22862.0
261.18503	3106.5
263.14069	5374.8
263.17856	4389.4
265.15784	11355.8
265.1926	6442.4
266.16711	3833.2
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267.2085	6549.8
269.15189	5874.7
269.18826	15358.9
270.1962	2775.0
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271.2041	7380.5
273.14752	3587.8
273.1843	5133.5
273.21851	3162.7
275.16049	3813.1
277.15649	3695.4
277.19424	6232.2
279.20816	2725.1
280.67557	2810.9
281.15356	6188.1
281.18863	10870.4
281.22443	6127.7
283.16751	16951.7
283.2034	10879.3
283.23663	4555.6
285.15106	4781.7
285.18314	22695.6
285.21619	4570.4
287.19904	8919.3
287.23428	4906.3
291.1712	4740.3
291.20633	3143.3
293.18884	4677.2
293.22424	4204.4
295.17004	2872.7
295.20352	9130.1
295.2356	2280.3
297.18402	3952.4
297.21924	7729.8
299.16489	3815.5
299.19925	9891.2
299.23325	3925.3
301.17874	10244.8
301.21414	4792.1
303.19485	13730.0
303.22876	2515.4
305.18738	3560.3
307.20352	5662.8
307.23755	3175.1
309.18381	4031.7
309.21921	7988.4
311.19824	7712.1
311.23386	4931.3
313.21371	6081.6
315.1561	3518.0
315.19287	7754.8
315.22937	52136.4
319.20233	4861.2
321.18069	2595.0
321.21808	4063.2
321.25397	3052.0
323.19797	7197.1
323.23502	3328.1
325.21436	6549.8
325.24988	4337.5
327.19324	4844.7
327.22989	5326.6
329.20892	6229.0
337.21472	11667.2
337.2493	3279.3
339.19302	3626.2
339.26572	3824.1
341.20807	3832.0
341.24542	6511.7
343.22482	6278.4
343.26346	3372.3
347.23468	4036.5
349.25116	4589.4
351.23026	3619.4
355.22537	5590.3
366.19809	2873.4
367.26205	4257.4
369.24088	4055.9
377.28244	3612.3
379.22083	3733.2
379.26129	8601.4
379.29944	6406.3
381.2757	4658.7
383.29242	3300.4
385.19495	2741.9
385.2724	5125.8
389.24075	5383.3
389.28336	11117.0
395.29199	3208.3
397.22986	3263.8
397.31293	11991.4
397.87579	2485.4
399.28708	3713.8
407.2522	7496.8
407.29196	42159.6
407.33191	8101.9
415.31894	3987.6
425.30023	73675.9
443.23563	26273.1
443.31918	74349.2
447.3454	7632.3
448.34863	3414.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KJ
PEPMASS=443.315244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0309; sirius atomic difference: 5C, 4H; buddy atomic difference: 5C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KJ
SCANS=1231
ADDUCT=[M+H]+
EXACTMASS=442.307943704677
FORMULA=N/A
SPLASH=splash10-001i-2922100000-a2638f08a5094faf845c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.00085	1046.3
55.05473	1877.6
69.07021	2094.4
77.98765	1168.5
81.0701	4641.4
83.08557	2114.1
85.0285	4597.4
85.06542	1150.0
93.06979	1327.5
95.08543	8757.6
97.10126	2727.3
101.09592	1247.7
105.06965	1413.0
107.08549	3678.8
109.10079	6306.2
111.11673	1107.3
113.05956	3182.2
119.08537	3476.3
121.06493	2009.6
121.10107	4871.8
123.11674	1540.3
131.08438	1183.4
133.10146	3641.1
135.08037	1966.9
135.11714	2409.3
137.09567	1523.8
137.13194	2478.2
139.07471	1291.2
139.11102	1217.3
141.09041	1895.4
145.09074	1198.2
145.10123	4429.1
147.11656	3035.1
149.09503	2022.8
149.13148	1655.2
151.14792	2213.5
155.94365	1102.3
157.1013	3283.7
159.11691	3394.8
161.09579	2195.2
161.13223	1828.6
163.07542	3126.5
163.11162	1515.5
163.14778	3497.1
169.10033	1291.7
171.11679	3931.5
173.0956	2181.3
173.13248	3615.4
175.14775	1902.2
177.09085	2202.7
177.16304	6381.7
185.13263	2059.7
186.73772	1368.1
187.11125	1797.9
187.14842	1509.6
189.12708	3533.1
189.16341	1758.9
199.14706	1362.2
201.127	1802.8
201.16426	2590.2
203.17943	1341.3
205.19374	1810.1
213.12672	3258.7
213.1637	2619.8
215.14307	1486.3
215.17871	3172.5
231.13773	4861.5
233.15424	2334.8
241.19481	1819.8
253.19472	1793.1
283.24222	5021.8
297.25708	2250.8
307.2424	3209.0
325.25198	2919.5
341.28311	4235.1
365.28384	5496.0
383.29382	22176.3
401.21866	1237.5
401.30591	3520.0
429.92783	1486.8
443.31992	5517.3
455.75522	1337.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KK
PEPMASS=443.315317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.031; sirius atomic difference: 4C, 1H, 1F, 2N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KK
SCANS=1232
ADDUCT=[M+H]+
EXACTMASS=442.308016770863
FORMULA=N/A
SPLASH=splash10-00lr-2922000000-753021bf7010b18d6faf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05475	9795.1
57.07026	18801.1
63.59137	4719.7
65.38288	4782.8
67.05447	9548.1
69.07019	50683.7
79.05449	6009.2
81.07005	71656.3
83.08553	35267.3
85.02835	7102.0
87.71606	4541.8
92.24457	5185.6
93.06995	26438.8
95.08548	113638.8
97.06456	8893.7
97.10113	20010.4
105.06979	16646.6
106.98486	5449.4
107.0854	43067.2
109.06439	6949.7
109.1012	77078.7
111.07944	6022.1
111.1169	15278.4
113.05965	8630.1
119.08534	35618.2
121.06467	14756.5
121.101	45734.5
123.08047	14788.6
123.11663	62544.3
125.05984	23910.7
125.13192	12478.9
131.08568	36871.4
133.1012	33679.9
135.11681	42291.0
136.29657	5803.8
137.13248	50029.1
143.08586	30950.7
145.10092	44763.8
147.08018	48485.4
147.11684	24616.5
149.09586	15275.6
149.13258	40338.6
151.11177	9060.1
151.14816	17364.2
157.10123	30166.4
159.08054	15662.1
159.11687	27027.7
161.09608	30396.5
161.13258	8438.3
163.07513	41294.6
163.11093	9287.3
163.14795	43859.9
165.0909	11092.2
169.10056	11908.7
171.11656	44946.9
173.09608	58667.0
173.13199	26744.8
175.11171	21426.9
175.14838	12470.5
177.09081	45133.5
177.12697	6326.7
177.16371	39336.8
179.17926	6783.7
181.10266	7147.9
183.11665	17129.3
185.09595	14840.5
185.13286	26828.4
187.11168	24172.8
187.14804	8565.6
189.12704	13441.2
189.16412	16246.7
191.10641	18540.7
191.14299	8799.1
191.17932	74722.1
195.11731	9513.4
197.13234	16132.3
199.11031	5244.3
199.14787	16729.8
201.12744	16740.5
201.16341	11409.0
203.14262	14140.0
203.17924	12508.4
205.12257	7730.7
205.19536	26076.4
209.13268	13840.0
211.14578	7031.6
213.12701	16707.6
213.16345	13576.8
215.14333	11548.1
215.18018	5760.2
219.13828	9027.5
225.16348	9680.3
227.14267	19709.1
227.17838	7768.7
229.15854	13806.4
230.16197	6042.9
231.13927	12453.2
231.1739	6945.5
231.21028	10804.9
241.15843	23585.4
241.19598	7258.3
245.15381	20036.0
247.16716	7015.6
255.17392	12570.1
257.22595	15014.7
259.16855	14557.3
269.18958	9564.5
271.23914	7241.7
283.24075	9461.9
287.20132	9269.1
307.24362	8153.5
323.27505	7535.7
325.25244	6852.8
339.60306	6540.4
341.28384	9627.0
347.27298	7179.7
353.28342	8611.4
355.29916	14609.9
365.28424	105272.9
383.29266	209323.4
397.31137	22629.5
422.63882	6581.5
443.29916	39395.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KL
PEPMASS=443.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0357; sirius atomic difference: 3C, 9H, 1Cl, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KL
SCANS=1233
ADDUCT=[M+H]+
EXACTMASS=442.3127
FORMULA=N/A
SPLASH=splash10-0awa-2910000000-07aa2f9d500752c968d6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0549	9766.1
57.07048	10439.6
61.83595	2015.8
67.0548	10388.7
69.03393	3197.3
69.07046	21589.5
71.08649	3422.3
79.0547	3701.8
79.90074	2325.0
81.07043	44940.1
82.07397	2588.8
83.08603	18884.8
85.02884	3243.0
85.06544	4921.6
85.92764	2427.5
93.07037	27131.2
94.99449	2360.2
95.04954	2325.4
95.08598	109628.5
96.08936	11810.2
96.76651	4859.5
97.06505	5848.4
97.10173	16811.2
99.08092	3631.1
101.06016	31222.0
105.07002	17490.6
107.08588	54235.1
108.08923	10377.2
109.06497	3241.6
109.10148	72699.5
110.10479	10563.4
111.11712	4673.3
119.08581	150536.7
120.08921	12353.8
121.06503	3747.9
121.0929	3356.5
121.10142	76352.8
122.10478	10187.0
123.08023	5840.3
123.11713	48720.6
124.12019	5522.2
125.09613	5264.3
131.08571	5598.8
133.10132	75406.1
134.10501	4600.3
135.08038	9597.3
135.11702	50741.2
136.1199	5567.5
137.09631	4836.6
137.13272	26991.2
139.07593	5897.7
139.11134	2942.0
141.02968	2279.5
142.93846	4129.4
145.10136	42410.1
146.10464	3280.0
147.11693	40281.4
148.1209	4231.8
149.09619	5757.2
149.13269	41550.9
150.13596	4868.7
151.07549	5871.7
151.11133	5341.2
151.14816	21136.7
152.15221	3427.8
153.09102	9482.5
157.10158	9762.1
159.117	54813.2
160.12022	5202.9
161.09532	4312.7
161.13289	34529.6
162.13609	12200.4
163.11154	9893.1
163.14815	33151.3
164.15102	5814.2
165.09155	3131.1
165.12691	3432.6
167.1071	11004.3
171.11685	12594.0
173.09532	3230.4
173.13275	34600.7
174.13635	4838.0
175.1118	4873.8
175.14839	27111.4
176.15178	10918.5
177.12788	23170.3
177.16393	21162.8
178.13055	3417.1
178.16794	3524.2
179.14346	3955.8
181.12262	5359.8
181.15744	2663.7
183.11629	4046.2
185.13213	5867.6
187.14813	25611.6
189.12747	4585.1
189.16368	23302.8
190.16718	9613.4
191.14359	9371.7
191.17975	25971.5
192.18304	15106.1
193.12204	3089.4
193.15852	4130.7
199.14818	9888.4
201.12747	9599.5
201.16383	24879.4
202.16647	5337.4
203.14287	13009.1
203.1794	15588.2
204.18332	3703.0
205.15817	4975.3
205.19341	2871.5
207.13721	2916.8
207.17381	5017.4
209.13211	4880.2
209.15338	3928.0
213.16316	11351.9
215.14323	14507.0
215.1794	11024.1
216.18176	4625.3
217.12289	4470.7
217.15874	5670.7
217.19444	5546.1
219.13858	31803.1
219.17439	5851.5
220.17703	2684.6
225.16286	5887.1
227.14195	2836.0
227.1794	4072.8
229.15851	4039.9
229.19502	3137.0
230.54967	3068.8
233.15425	3490.0
237.16312	3850.2
241.15904	2723.6
251.18098	2747.6
255.17503	2607.1
255.21007	3684.8
257.18915	3713.3
269.19275	3154.3
283.24231	19515.9
295.20731	5066.7
307.24149	10976.2
323.23462	3936.5
323.27054	3575.6
325.25256	28898.4
365.28278	26554.3
383.29416	12014.5
389.28592	5656.3
407.2934	9439.8
424.36649	2883.4
425.30759	4279.6
443.20297	14999.0
443.33698	33237.1
444.33646	4017.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KM
PEPMASS=443.339402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0551; sirius atomic difference: -2C, 4H, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KM
SCANS=1234
ADDUCT=[M+H]+
EXACTMASS=442.3321024
FORMULA=N/A
SPLASH=splash10-0006-0675900000-eefd2f470c3521509c7c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1925.16064	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KN
PEPMASS=443.344911
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0606; sirius atomic difference: 1C, 8H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KN
SCANS=1235
ADDUCT=[M+H]+
EXACTMASS=442.33761137
FORMULA=N/A
SPLASH=splash10-0006-0564900000-321919303448357c20bb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=443.34587
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0616; sirius atomic difference: 1C, 8H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KO
SCANS=1236
ADDUCT=[M+H]+
EXACTMASS=442.33856992
FORMULA=N/A
SPLASH=splash10-0006-1875900000-64699828be8360ae0f33
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KP
PEPMASS=443.346338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.062; sirius atomic difference: 1C, 8H, 2N, 1O; buddy atomic difference: 1C, 8H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KP
SCANS=1237
ADDUCT=[M+H]+
EXACTMASS=442.33903819
FORMULA=N/A
SPLASH=splash10-0006-0785900000-d5bd0b8a36330b45c79d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KQ
PEPMASS=443.347024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0627; sirius atomic difference: 1C, 8H, 2N, 1O; buddy atomic difference: 1C, 8H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KQ
SCANS=1238
ADDUCT=[M+H]+
EXACTMASS=442.33972369
FORMULA=N/A
SPLASH=splash10-0006-0786900000-35ca384461014784dcaa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1984.85608	20.0
1994.45178	20.0
1995.4375	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KR
PEPMASS=443.347238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0629; sirius atomic difference: 6C, 8H, -1O; buddy atomic difference: 1C, 8H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KR
SCANS=1239
ADDUCT=[M+H]+
EXACTMASS=442.33993781
FORMULA=N/A
SPLASH=splash10-0006-0685900000-37a6563af030b1453831
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1981.78491	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KS
PEPMASS=443.347302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.063; sirius atomic difference: 1C, 8H, 2N, 1O; buddy atomic difference: 1C, 8H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KS
SCANS=1240
ADDUCT=[M+H]+
EXACTMASS=442.34000188
FORMULA=N/A
SPLASH=splash10-0006-0564900000-c615165d88a0b63327c2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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INCHI=N/A
INCHIAUX=N/A
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1998.68469	20.0
END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KU
SCANS=1242
ADDUCT=[M+H]+
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1979.02844	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002KV
PEPMASS=443.348908
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0646; sirius atomic difference: 1C, 8H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KV
SCANS=1243
ADDUCT=[M+H]+
EXACTMASS=442.34160778
FORMULA=N/A
SPLASH=splash10-0006-0675900000-5197b1c90be70fc62319
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0648; sirius atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KW
SCANS=1244
ADDUCT=[M+H]+
EXACTMASS=442.34180667
FORMULA=N/A
SPLASH=splash10-002g-0575900000-c25a2e833b355dfedb1f
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=443.34937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0651; sirius atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KX
SCANS=1245
ADDUCT=[M+H]+
EXACTMASS=442.34206996
FORMULA=N/A
SPLASH=splash10-0006-0786900000-c040ea6632fd425f7831
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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TITLE=GNPS2LIB000000002KY
PEPMASS=443.349304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.065) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002KY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KY
SCANS=1246
ADDUCT=[M+H]+
EXACTMASS=442.34200421
FORMULA=N/A
SPLASH=splash10-0006-0797800000-74cca2c3c893c5eac503
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

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PEPMASS=443.349681
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0654) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002KZ
SCANS=1247
ADDUCT=[M+H]+
EXACTMASS=442.34238117
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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1949.84619	20.0
1957.10425	20.0
1977.21729	20.0
1993.11731	20.0
1994.56433	20.0
END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0657; sirius atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002L0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002L0
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002L1
PEPMASS=443.350223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0659; sirius atomic difference: 6C, 8H, -1O; buddy atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002L1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002L1
SCANS=1249
ADDUCT=[M+H]+
EXACTMASS=442.34292294
FORMULA=N/A
SPLASH=splash10-0007-0685900000-e4d70dd44ff99d16c8f0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1920.7384	20.0
1956.60986	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002L2
PEPMASS=443.350771
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0665; buddy atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002L2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002L2
SCANS=1250
ADDUCT=[M+H]+
EXACTMASS=442.34347099
FORMULA=N/A
SPLASH=splash10-003m-0962100000-6cdc5ece16ea73535ca4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002L3
PEPMASS=443.351372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0671; sirius atomic difference: 6C, 8H, -1O; buddy atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002L3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002L3
SCANS=1251
ADDUCT=[M+H]+
EXACTMASS=442.34407154
FORMULA=N/A
SPLASH=splash10-054t-0962100000-3c5d9a8c287ee7154932
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002L4
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0671; sirius atomic difference: 6C, 8H, -1O; buddy atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002L4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002L4
SCANS=1252
ADDUCT=[M+H]+
EXACTMASS=442.34410987
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002L5
PEPMASS=443.351719
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0674; sirius atomic difference: 6C, 8H, -1O; buddy atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002L5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002L5
SCANS=1253
ADDUCT=[M+H]+
EXACTMASS=442.34441948
FORMULA=N/A
SPLASH=splash10-002b-0950100000-9adc0aac0060895c045f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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539.09515	85.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002L6
PEPMASS=443.355757
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.0715; sirius atomic difference: 6C, 8H, -1O; buddy atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002L6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002L6
SCANS=1254
ADDUCT=[M+H]+
EXACTMASS=442.34845707
FORMULA=N/A
SPLASH=splash10-002n-0983100000-a6c5743268f94e687fcd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002L7
PEPMASS=443.387131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.1028; sirius atomic difference: 7C, 12H, -2O; buddy atomic difference: 7C, 12H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002L7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002L7
SCANS=1255
ADDUCT=[M+H]+
EXACTMASS=442.37983123
FORMULA=N/A
SPLASH=splash10-0006-0794700000-f0f4446b68b3d6036d2e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PEPMASS=443.387891
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 64.1036; sirius atomic difference: 7C, 12H, -2O; buddy atomic difference: 7C, 12H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002L8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002L8
SCANS=1256
ADDUCT=[M+H]+
EXACTMASS=442.38059056
FORMULA=N/A
SPLASH=splash10-0006-0795700000-65a66d829648a5ec24a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002L9
PEPMASS=444.346534
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 65.0622; sirius atomic difference: 7H, 3N, 1O; buddy atomic difference: 5C, 7H, 1N, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002L9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002L9
SCANS=1257
ADDUCT=[M+H]+
EXACTMASS=443.3392342
FORMULA=N/A
SPLASH=splash10-004i-0676900000-f13072dd1cddc9ae4e74
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1987.23608	20.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 65.0636; sirius atomic difference: 5C, 7H, 1N, -1O; buddy atomic difference: 5C, 7H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LA
SCANS=1258
ADDUCT=[M+H]+
EXACTMASS=443.34057516
FORMULA=N/A
SPLASH=splash10-004j-0676900000-e3f62644fcf13f43a0e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002LB
PEPMASS=444.348633
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 65.0643; buddy atomic difference: 5C, 7H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LB
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SCANS=1259
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002LC
PEPMASS=444.348671
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 65.0644; sirius atomic difference: 7H, 3N, 1O; buddy atomic difference: 5C, 7H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LC
SCANS=1260
ADDUCT=[M+H]+
EXACTMASS=443.34137074
FORMULA=N/A
SPLASH=splash10-002g-0685900000-3a63943044f50fcc6f79
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1471.24402	20.0
1570.87866	72.0
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1822.66748	20.0
1958.25085	20.0
1960.24841	20.0
1968.7251	20.0
1999.21289	20.0
END IONS

BEGIN IONS
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MSLEVEL=2
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FILENAME=C23_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
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PUBMED=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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403.28342	37918.0
409.31104	7569.6
427.28012	28372.6
445.28336	128961.5
445.33951	28917.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002LE
PEPMASS=445.330766
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LE
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EXACTMASS=444.323466089928
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MS2_EXPLAINED_INTENSITY=N/A
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367.26157	24255.4
367.29987	66085.8
385.2717	7088.6
385.31555	10977.0
445.33533	56629.5
END IONS

BEGIN IONS
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CHARGE=1
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SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002LF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LF
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002LG
PEPMASS=445.362864
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0786; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 1C, 10H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LG
SCANS=1264
ADDUCT=[M+H]+
EXACTMASS=444.35556358
FORMULA=N/A
SPLASH=splash10-004m-0465900000-dd9e857ae27db31aced7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002LH
PEPMASS=445.363451
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0792; sirius atomic difference: 1C, 10H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LH
SCANS=1265
ADDUCT=[M+H]+
EXACTMASS=444.35615134
FORMULA=N/A
SPLASH=splash10-002e-0565900000-f82b189f9f30265a399e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
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PEPMASS=445.365536
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0812; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LK
SCANS=1270
ADDUCT=[M+H]+
EXACTMASS=444.35823646
FORMULA=N/A
SPLASH=splash10-0002-1895700000-7670bd0334abcddca596
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002LL
PEPMASS=445.365559
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0813; sirius atomic difference: 1C, 10H, 2N, 1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LL
SCANS=1271
ADDUCT=[M+H]+
EXACTMASS=444.35825928
FORMULA=N/A
SPLASH=splash10-0002-0675900000-71e3458804dec800c6f3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0813; sirius atomic difference: 1C, 10H, 2N, 1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LM
SCANS=1272
ADDUCT=[M+H]+
EXACTMASS=444.35833212
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002LN
PEPMASS=445.365613
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0813; sirius atomic difference: 1C, 10H, 2N, 1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002LN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LN
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END IONS

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PEPMASS=445.365732
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0814; sirius atomic difference: 1C, 10H, 2N, 1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LO
SCANS=1274
ADDUCT=[M+H]+
EXACTMASS=444.35843181
FORMULA=N/A
SPLASH=splash10-0002-0574900000-df19d8206a8c71ae8167
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1991.56152	56.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0816; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LP
SCANS=1275
ADDUCT=[M+H]+
EXACTMASS=444.3586474
FORMULA=N/A
SPLASH=splash10-0002-1884900000-a777fa89ac75c7eca454
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002LQ
PEPMASS=445.365971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0817; sirius atomic difference: 1C, 10H, 2N, 1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LQ
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0816; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LR
SCANS=1277
ADDUCT=[M+H]+
EXACTMASS=444.35862672
FORMULA=N/A
SPLASH=splash10-002b-1785900000-44e47c5c82ba17bea77c
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002LS
PEPMASS=445.365999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0817; sirius atomic difference: 1C, 10H, 2N, 1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LS
SCANS=1278
ADDUCT=[M+H]+
EXACTMASS=444.35869929
FORMULA=N/A
SPLASH=splash10-0002-1985800000-48afcd3812525f892d5c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002LT
PEPMASS=445.366173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0819; sirius atomic difference: 1C, 10H, 2N, 1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LT
SCANS=1279
ADDUCT=[M+H]+
EXACTMASS=444.35887277
FORMULA=N/A
SPLASH=splash10-0002-0674900000-4da5de549ed193f3f12c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1905.21118	20.0
1917.91101	20.0
1918.37256	20.0
1945.2959	20.0
1964.99683	20.0
1970.29712	48.0
1978.91101	20.0
1980.68921	20.0
1985.00061	20.0
1995.16492	20.0
1999.2699	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002LU
PEPMASS=445.366576
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0823; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LU
SCANS=1280
ADDUCT=[M+H]+
EXACTMASS=444.35927591
FORMULA=N/A
SPLASH=splash10-004r-0981300000-b158afd60b53df7caedc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002LV
PEPMASS=445.366262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.082; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LV
SCANS=1281
ADDUCT=[M+H]+
EXACTMASS=444.35896191
FORMULA=N/A
SPLASH=splash10-002g-0554900000-9be28957fd2f6a7ee8a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1744.21191	20.0
1845.4718	20.0
1861.51953	20.0
1988.47351	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002LW
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LW
SCANS=1282
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MS2_EXPLAINED_INTENSITY=N/A
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381.30606	5990.5
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399.36407	41302.8
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427.35641	415606.0
445.31418	18234.9
445.36902	129202.1
447.34659	46128.0
448.34882	8546.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002LX
PEPMASS=445.366349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LX
SCANS=1283
ADDUCT=[M+H]+
EXACTMASS=444.35904928
FORMULA=N/A
SPLASH=splash10-002b-0685900000-79815b13fe849b811113
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1975.12427	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002LY
PEPMASS=445.366483
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0822; sirius atomic difference: 1C, 10H, 2N, 1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LY
SCANS=1284
ADDUCT=[M+H]+
EXACTMASS=444.35918275
FORMULA=N/A
SPLASH=splash10-0002-0564900000-b9069a4e6e4fe507a9b3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2001.94922	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002LZ
PEPMASS=445.366418
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0821; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002LZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002LZ
SCANS=1285
ADDUCT=[M+H]+
EXACTMASS=444.35911758
FORMULA=N/A
SPLASH=splash10-004r-0892300000-18f5716fff96c10bc41d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002M0
PEPMASS=445.366513
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0822; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002M0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002M0
SCANS=1286
ADDUCT=[M+H]+
EXACTMASS=444.35921306
FORMULA=N/A
SPLASH=splash10-004j-0552900000-c7020f6f4a57fc610884
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1938.5918	20.0
1955.21545	20.0
END IONS

BEGIN IONS
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PEPMASS=445.366596
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0823; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002M1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002M1
SCANS=1287
ADDUCT=[M+H]+
EXACTMASS=444.35929641
FORMULA=N/A
SPLASH=splash10-002b-0674900000-130725211e477ffeb938
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002M2
PEPMASS=445.366775
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0825; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002M2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002M2
SCANS=1288
ADDUCT=[M+H]+
EXACTMASS=444.35947456
FORMULA=N/A
SPLASH=splash10-002b-0885900000-267a73d3ace3786cf61b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0826; sirius atomic difference: 1C, 10H, 2N, 1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002M3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002M3
SCANS=1289
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EXACTMASS=444.35957586
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1996.09912	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002M4
PEPMASS=445.36688
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0826; sirius atomic difference: 1C, 10H, 2N, 1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002M4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002M4
SCANS=1290
ADDUCT=[M+H]+
EXACTMASS=444.35958049
FORMULA=N/A
SPLASH=splash10-004j-0563900000-b09455b28ef2dccf19a2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002M5
PEPMASS=445.366825
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0825; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002M5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002M5
SCANS=1291
ADDUCT=[M+H]+
EXACTMASS=444.35952546
FORMULA=N/A
SPLASH=splash10-0002-0895800000-04c3ad3008a7b9cda29c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002M6
PEPMASS=445.366966
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0827; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002M6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002M6
SCANS=1292
ADDUCT=[M+H]+
EXACTMASS=444.35966568
FORMULA=N/A
SPLASH=splash10-0002-1896800000-ae44e02bb55a4d9d57a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002M7
PEPMASS=445.367074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0828; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002M7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002M7
SCANS=1293
ADDUCT=[M+H]+
EXACTMASS=444.35977423
FORMULA=N/A
SPLASH=splash10-002b-0674900000-f6b3bc03fc6260061bdc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0828; sirius atomic difference: 1C, 10H, 2N, 1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002M8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002M8
SCANS=1294
ADDUCT=[M+H]+
EXACTMASS=444.3598477
FORMULA=N/A
SPLASH=splash10-0005-0564900000-1115235236cfe28ec8c2
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002M9
PEPMASS=445.367875
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0836; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002M9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002M9
SCANS=1295
ADDUCT=[M+H]+
EXACTMASS=444.360575457638
FORMULA=N/A
SPLASH=splash10-055b-3968500000-793b08b1600f35f3f0ab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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355.33475	12186.7
357.27939	8154.1
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381.30121	8634.8
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383.36761	12299.5
391.33548	55294.0
397.34985	6987.1
399.31842	6365.5
399.36255	366626.1
409.34698	204784.4
409.40155	11439.0
427.30753	6458.8
427.3573	460294.5
445.37036	83649.2
END IONS

BEGIN IONS
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CHARGE=1
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MA
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ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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221.15436	4917.3
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255.2113	9656.1
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283.2067	8988.3
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287.23734	7017.9
293.22726	7256.1
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297.2207	17753.7
299.23694	30930.9
301.21609	4299.8
301.2532	6327.3
303.23071	16608.5
307.24207	16849.9
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311.23666	45096.2
312.24481	29839.0
313.25235	61929.8
317.24667	6210.6
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325.25262	84656.0
327.26898	9485.6
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331.26309	12955.9
335.27289	9059.2
339.26822	56927.6
343.26147	27596.1
353.28342	27594.0
357.27814	22891.6
367.29953	6843.4
371.29642	8914.4
391.33502	44187.7
409.34634	271722.1
427.35651	167575.6
445.23874	8485.3
445.31387	10587.2
445.36896	203727.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MB
PEPMASS=445.367389
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MB
SCANS=1297
ADDUCT=[M+H]+
EXACTMASS=444.36008872
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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446.39905	58.0
447.32925	75.0
448.25958	28.0
448.3486	63.0
499.27756	67.0
623.40295	48.0
1938.79968	47.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MC
PEPMASS=445.367392
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MC
SCANS=1298
ADDUCT=[M+H]+
EXACTMASS=444.36009232
FORMULA=N/A
SPLASH=splash10-054k-0962100000-91319991250d40c076ac
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MD
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MD
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ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ME
PEPMASS=445.367535
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0832; sirius atomic difference: 1C, 10H, 2N, 1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ME
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ME
SCANS=1300
ADDUCT=[M+H]+
EXACTMASS=444.3602346
FORMULA=N/A
SPLASH=splash10-002b-0684900000-06a71c63333439864beb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MF
PEPMASS=445.367582
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0833; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MF
SCANS=1301
ADDUCT=[M+H]+
EXACTMASS=444.36028174
FORMULA=N/A
SPLASH=splash10-0002-0675900000-95002ad8d4aca6fffb7f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MG
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EXACTMASS=444.36030041
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END IONS

BEGIN IONS
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PEPMASS=445.367647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MH
SCANS=1303
ADDUCT=[M+H]+
EXACTMASS=444.36034715
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MI
PEPMASS=445.367898
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0836; sirius atomic difference: 6C, 10H, -1O; buddy atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MI
SCANS=1304
ADDUCT=[M+H]+
EXACTMASS=444.36059769
FORMULA=N/A
SPLASH=splash10-002b-1785900000-b7d838125f5fb5bb2e8a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1960.07458	20.0
1964.26648	20.0
2001.18933	20.0
END IONS

BEGIN IONS
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002MJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MJ
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MK
PEPMASS=445.370717
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 66.0864; sirius atomic difference: 6C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MK
SCANS=1306
ADDUCT=[M+H]+
EXACTMASS=444.36341742668
FORMULA=N/A
SPLASH=splash10-000t-2921100000-1098c6fd3b3ba0315a4e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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333.28116	19793.6
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345.28198	3289.6
361.31125	11799.7
365.32211	6561.1
367.33694	34794.0
381.35266	31241.3
385.3479	46546.8
391.33688	15913.7
399.36334	14949.2
409.3475	65734.8
427.30054	4360.8
427.35901	118929.1
445.28989	12129.3
445.36591	123251.3
447.34711	5672.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ML
PEPMASS=446.361114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 67.0768; sirius atomic difference: 5C, 9H, 1N, -1O; buddy atomic difference: 5C, 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ML
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ML
SCANS=1307
ADDUCT=[M+H]+
EXACTMASS=445.3538145
FORMULA=N/A
SPLASH=splash10-01r2-0952500000-e1f0a912f7edeaf9e3ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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893.37958	112.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MM
PEPMASS=447.310293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 68.026; sirius atomic difference: 4C, 4H, 1O; buddy atomic difference: 4C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MM
SCANS=1308
ADDUCT=[M+H]+
EXACTMASS=446.302993034531
FORMULA=N/A
SPLASH=splash10-052b-0694500000-7f182b9c140f4f6ad3f9
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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399.28925	9499.6
411.28769	43539.6
417.29846	27603.3
429.29895	87889.7
447.13165	10688.9
447.20947	18194.2
447.31009	318313.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MN
PEPMASS=448.303872
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 69.0196; sirius atomic difference: 3C, 3H, 1N, 1O); spectral match to CCMSLIB00005435524, glycohyocholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MN
SCANS=1309
ADDUCT=[M+H]+
EXACTMASS=447.296571651918
FORMULA=N/A
SPLASH=splash10-0570-5945200000-cfb7f23fa8a742359926
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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134.48396	2019.8
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227.17696	15004.9
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231.17586	9887.3
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241.19415	4544.3
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252.15891	3397.1
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255.17439	13408.6
255.20918	4979.4
257.18878	8350.5
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277.19464	3326.8
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281.22549	4305.3
283.24005	12856.0
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295.20712	7530.5
295.24081	12301.4
297.22336	2355.3
304.19101	2634.3
307.24286	8265.4
309.22394	4103.1
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316.18805	2534.3
319.24377	102288.4
325.25128	9967.1
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335.23898	2729.8
337.2507	243674.9
338.25723	4730.7
353.24628	4921.8
355.26349	140746.9
356.26907	3195.0
366.27768	2306.7
371.25421	2523.2
373.27051	4048.7
384.28778	4633.5
394.27362	2808.5
395.29282	2342.8
400.28137	2849.4
402.26346	2974.2
412.28741	80474.1
430.29312	81701.0
431.30057	3461.0
447.2681	7410.6
448.22055	2219.6
448.27097	36970.0
448.3736	4486.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MO
PEPMASS=448.785753
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 69.5015; buddy atomic difference: -7C, 8S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MO
SCANS=1310
ADDUCT=[M+H]+
EXACTMASS=447.77845255
FORMULA=N/A
SPLASH=splash10-0002-0354900000-6cb254021da355b9c88b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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120.1677	16.0
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125.09403	25.0
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130.04675	21.0
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133.09743	27.0
134.064	36.0
134.09174	25.0
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137.04562	27.0
139.11263	29.0
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167.08427	18.0
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1973.63171	20.0
1974.95679	20.0
1991.69995	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MR
PEPMASS=449.328156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.0439) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MR
SCANS=1313
ADDUCT=[M+H]+
EXACTMASS=448.320855517578
FORMULA=N/A
SPLASH=splash10-0002-2951100000-0328ca03debb95a67d32
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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449.33575	2574.8
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451.20258	5477.0
451.28058	7515.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MS
PEPMASS=449.33
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MS
SCANS=1314
ADDUCT=[M+H]+
EXACTMASS=448.3227
FORMULA=N/A
SPLASH=splash10-00dr-5951100000-85461147319a87bfb9ba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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297.22046	27053.2
298.22897	8311.5
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300.24301	2432.1
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317.2507	3159.6
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325.25186	17663.5
326.25983	2613.1
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339.23618	2478.0
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345.24582	1854.2
352.17123	5334.2
359.2756	1593.3
365.28668	1823.7
377.28418	10025.9
378.29193	3030.7
379.30301	3054.0
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396.30377	5864.6
397.31686	7563.9
401.31033	1524.8
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413.30508	19854.8
414.3168	7400.3
415.32614	4665.9
431.3175	25311.6
432.32117	9221.9
433.33041	30375.5
447.34659	12851.8
448.36014	2455.0
449.22452	2944.8
449.32571	37381.6
450.21146	2918.3
450.27481	24798.0
450.33841	13438.3
451.27985	2988.2
END IONS

BEGIN IONS
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PEPMASS=449.327807
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.0435; sirius atomic difference: 4C, 6H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MT
SCANS=1315
ADDUCT=[M+H]+
EXACTMASS=448.32050682
FORMULA=N/A
SPLASH=splash10-01x1-0694800000-e14c53310d6a582179ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MU
PEPMASS=449.329651
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.0454) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MU
SCANS=1316
ADDUCT=[M+H]+
EXACTMASS=448.3223508789061
FORMULA=N/A
SPLASH=splash10-0002-3942100000-c3a43e0004691a1e88c8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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97.10227	7810.2
99.04488	2298.1
99.08047	63335.3
101.06064	1790.5
105.07108	14632.2
107.0502	5754.7
107.08557	23652.6
108.08934	1384.6
109.06613	7911.7
109.10115	26351.4
110.10555	1525.0
111.08166	7757.9
113.06104	6282.3
113.09734	5569.2
115.07663	7410.3
117.07037	3349.7
118.08702	1520.2
119.08566	16570.8
120.08192	2896.0
121.0407	2145.3
121.06578	4935.6
121.10132	23789.9
122.10558	2649.3
123.05659	1866.6
123.08064	10245.0
123.11848	8024.4
124.07651	1941.7
125.09644	14109.3
126.02207	14063.6
126.09248	1947.0
127.07663	1891.9
127.11248	3803.8
129.0565	1453.3
129.07059	1279.3
131.08582	20019.9
132.10356	2672.1
133.06599	1499.4
133.10301	21659.0
134.10596	1958.4
134.30046	1220.1
135.08224	6874.4
135.11707	19154.6
137.04778	9142.7
137.0614	2646.2
137.09824	5696.8
137.13391	1694.4
139.05183	5771.5
139.07695	2233.4
139.11363	5991.9
141.06778	1946.9
141.09282	6683.9
143.07722	1958.4
143.08572	10506.1
143.10789	3463.6
145.06615	1746.1
145.10141	25906.3
146.10526	1725.9
147.08186	1554.4
147.11713	21650.9
149.09631	12741.1
149.13278	10533.5
151.11182	9139.9
152.11653	1479.2
153.09196	2595.2
155.01799	1741.7
155.08693	2851.0
157.08852	2370.6
157.10086	15503.3
158.81982	1398.1
159.08134	1697.1
159.11717	25179.8
160.12259	5821.9
161.09851	6076.1
161.13243	20078.0
162.13742	2186.5
163.11404	5734.9
163.14958	5064.1
165.09232	4766.5
165.12939	4734.4
166.08791	1979.2
167.1078	3107.3
169.10336	6155.4
171.11685	15604.8
172.12302	1528.6
173.0986	2189.6
173.13266	13956.4
175.11406	5683.7
175.15082	6228.8
177.13028	5268.3
177.16583	1240.2
179.14476	1693.3
180.10411	2891.3
181.08879	1531.7
181.10381	4928.6
181.12413	2938.8
182.08295	1607.5
183.11971	9168.5
185.13257	13345.4
187.11433	2440.0
187.14888	10226.3
189.1144	2999.8
189.1292	3991.0
189.16588	4469.3
191.10918	2005.8
191.14548	2471.5
193.10712	1829.2
193.12456	1868.0
195.1194	4755.8
197.13567	10361.7
198.13733	1624.7
199.14841	11211.2
201.12939	2039.1
201.16695	7990.9
203.14574	4469.8
205.15987	1380.0
209.13538	4956.4
211.14839	10864.4
213.13022	2808.4
213.16389	11892.1
215.14574	3030.4
215.1825	2114.1
217.16084	2268.0
221.136	1322.5
223.15144	5271.1
225.13049	1480.7
225.16707	2602.9
227.1286	2427.5
227.14767	2419.9
227.18217	5250.7
229.16173	6651.0
231.17636	2685.9
233.15691	1566.4
239.18275	7225.2
243.08879	1289.4
243.1774	1669.0
243.21066	1312.7
245.14159	7566.4
247.17163	1609.0
249.16704	2780.6
250.17128	1265.5
251.18304	8057.4
252.18591	2026.0
253.19518	21974.2
254.20076	4509.8
255.18996	1358.1
255.21431	8238.0
257.19409	2358.8
259.2099	2142.9
263.18155	1597.6
265.19623	1744.2
267.17734	5116.4
269.19016	10914.6
270.19623	2384.4
271.17639	3090.5
271.20511	37442.8
272.2131	7696.8
273.22156	3664.6
277.21924	2324.5
279.18008	2304.3
279.21384	5150.8
281.19901	1336.9
281.23129	6644.1
282.23074	1708.7
283.20975	2265.1
283.24481	2736.3
287.2045	6313.1
289.21573	27995.2
290.22366	5846.6
291.17645	1421.0
293.22897	1451.0
297.22424	2937.5
299.20511	3275.7
299.24084	11805.8
301.15735	2303.7
301.25357	2559.9
307.17267	1520.8
307.24405	1768.5
309.2258	10415.6
310.22784	2365.6
311.2399	1911.2
313.21796	2379.1
317.25284	2014.4
321.22607	4819.7
321.26166	1805.3
325.2572	1822.9
327.23715	16011.0
328.23816	2273.0
337.25574	1674.8
339.23654	5014.5
341.25186	1748.6
343.26157	1460.6
345.2486	7654.2
351.23517	2131.6
353.25378	7267.3
355.2616	15043.7
356.27365	1931.0
360.14706	1964.0
365.28738	2648.6
373.27783	2623.9
375.25717	2632.7
376.26385	3569.7
377.28381	8690.5
379.30481	4631.5
383.30408	6081.3
384.30579	1602.2
385.31058	1558.0
387.2576	3028.5
394.28818	2592.9
395.29453	27046.3
396.30392	7420.7
397.22809	2218.2
397.31119	11107.6
401.31033	2473.3
412.29843	6270.3
413.30661	17270.6
414.31204	2948.3
415.32852	6469.5
430.3064	11814.4
431.18103	1931.6
431.31561	21546.6
432.19421	1961.4
432.32611	5340.6
433.32812	1827.0
447.34799	11588.3
448.28238	4804.6
449.33557	9178.9
449.38611	1593.3
450.26706	1516.9
450.3306	2255.8
451.2876	10653.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MV
PEPMASS=449.330658
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.0464); spectral match to CCMSLIB00005465805, "(6R)-2-methyl-6-((2R,3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MV
SCANS=1317
ADDUCT=[M+H]+
EXACTMASS=448.323357958984
FORMULA=N/A
SPLASH=splash10-0kms-3952100000-ae4fc5fabac5464e15eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05514	8269.7
56.05017	1936.1
57.03417	1525.6
57.07054	1491.7
59.0497	1650.4
60.04469	16369.6
62.0607	1787.6
64.9171	1177.1
67.05444	11666.7
69.03405	1833.8
69.07014	17847.2
70.06535	40066.6
71.04984	5331.3
71.06921	1966.8
72.08096	19413.5
74.06074	1984.6
76.03567	2362.5
76.03941	29718.1
79.05505	7822.7
81.06996	38497.2
82.07386	1818.3
83.04984	2366.6
83.0863	10260.5
84.04482	4179.3
84.08076	11222.0
84.332	1393.7
85.06482	12517.1
86.09153	4869.9
86.09641	91146.5
87.04475	2136.2
87.05602	1788.0
87.10032	3132.9
88.04013	5686.6
91.05489	5694.9
93.06985	23852.6
94.07399	2460.7
95.04982	2406.8
95.08647	46476.5
95.53335	1222.5
96.08932	2643.6
97.06589	8872.3
97.10117	16992.1
98.10558	1235.9
99.0448	2054.6
99.08039	14162.1
101.06074	7096.9
101.07159	2010.0
102.05606	1844.9
105.06992	21500.7
107.04989	4661.8
107.08542	38785.9
108.08971	1971.2
109.06607	7670.4
109.10129	32868.9
110.07268	5874.3
111.08163	6345.4
111.11758	2176.1
113.05418	1821.0
113.06103	9178.7
113.09683	2907.4
115.07648	1844.3
116.07151	2026.0
117.07069	2760.4
118.07989	1591.0
118.08779	6722.5
119.08706	24440.0
120.08079	16259.6
121.06611	2161.2
121.10121	36663.8
122.10555	2307.6
123.08067	14844.9
123.11835	14031.0
124.07686	7362.5
124.08515	1664.4
125.0876	2163.4
125.09627	19113.7
126.02358	33673.4
126.09218	1369.7
127.11285	2621.3
129.0558	1782.0
129.07147	8052.0
129.09419	1607.7
129.10378	7785.1
130.08757	2684.4
131.08575	18170.0
132.09261	2207.4
132.10374	13817.2
133.10127	28093.0
134.10596	2380.1
135.08234	6183.3
135.1077	2991.2
135.11682	26657.4
136.06395	5535.9
136.07668	4487.7
136.12135	1496.9
137.04782	8848.9
137.06131	5668.8
137.09824	8429.5
137.13397	2790.6
138.09305	2035.6
139.05219	14565.3
139.11317	5184.1
141.09309	7730.1
143.08591	12920.0
143.1086	8625.9
143.11897	2376.1
144.04588	2008.8
145.1012	38654.6
146.1066	7423.7
146.1179	1417.7
147.08177	2041.7
147.11688	35439.8
148.00563	5276.6
148.07751	2692.3
148.1223	5881.2
149.0981	5535.9
149.13251	21907.6
150.13785	1498.1
151.07692	1839.3
151.11397	8347.1
153.09238	2184.0
155.07507	1711.3
155.08751	7269.4
157.08911	3701.6
157.10312	27650.8
158.08197	2392.3
158.10619	3139.6
159.10419	4500.3
159.11665	46160.4
160.12224	7414.9
161.09753	5350.4
161.1347	36321.7
162.1367	2060.8
163.11182	15386.8
163.15034	7299.8
164.07268	1487.2
165.09291	6523.0
165.12938	2864.3
166.07552	1754.0
166.08842	8182.5
167.1084	2344.3
169.10141	12415.8
171.11678	17503.7
172.1216	2286.5
173.09785	2539.7
173.13245	24603.8
174.13843	1630.8
175.11459	8741.6
175.14856	18705.9
177.12953	6621.7
177.16591	2138.4
179.1078	3685.2
180.10416	5723.2
181.10278	2798.5
181.12379	2031.8
183.11682	16309.2
183.15112	4336.4
184.12286	1647.9
185.09743	1469.5
185.13239	17671.4
186.13893	1673.6
187.11433	6481.1
187.14833	21651.5
188.15402	2850.6
189.13022	5153.0
189.16647	8264.1
191.1447	3300.4
193.10863	1298.2
193.12549	7916.1
195.12009	6500.7
195.14124	3077.2
197.13261	17532.5
198.13814	2902.6
199.14827	22140.8
199.18262	2992.8
200.15363	1707.6
201.12871	8405.5
201.16393	38995.3
202.16869	2775.0
203.14549	5270.0
203.18298	5585.2
205.16071	3000.3
206.0844	2190.6
207.1398	1850.4
209.13576	14680.2
209.15523	2213.5
210.13966	1804.4
211.11656	2582.5
211.14859	35901.9
212.15477	8176.4
213.13095	2690.7
213.16417	18256.3
214.16869	2007.9
215.14259	10141.5
215.17902	13438.3
217.16159	6452.2
219.17657	4970.3
221.13513	1926.9
221.15549	2245.9
223.15117	2966.1
225.16722	8622.6
226.17026	1566.0
227.14522	2864.7
227.18294	9953.3
228.1848	2523.1
229.16188	9668.8
229.19772	2236.8
231.14006	1941.1
231.17575	2578.2
234.15488	5632.6
237.16589	2895.6
239.17937	12697.2
241.16154	2524.4
241.19897	5391.1
242.16609	1637.6
243.17769	9085.7
243.21376	1679.7
245.19275	1860.2
247.17134	1966.3
248.0968	2430.3
249.16499	4128.5
251.17876	13150.3
252.18973	7383.2
253.17046	2799.1
253.19456	50726.5
254.19923	9937.7
255.17563	2078.7
255.18333	2362.9
255.20995	25442.1
257.19238	7960.8
259.17218	1674.4
261.18704	1813.7
263.17926	1958.2
267.18045	1648.5
267.21274	2867.5
269.19019	12933.5
270.19699	14738.1
271.20477	75017.1
272.2084	14600.6
273.22058	25710.6
274.11227	2444.5
274.22992	2362.2
275.20233	2120.1
279.21426	2295.1
281.19833	2748.4
281.2309	7858.5
283.21082	2214.6
283.24118	24221.3
284.2482	2313.2
285.18903	1917.5
285.25952	1557.4
286.11285	2381.5
287.20514	8696.8
288.12866	1913.0
288.2085	1681.0
289.21558	18875.0
290.2218	1763.4
291.20026	1934.2
295.20538	1924.0
297.2247	2350.6
297.25818	2646.2
299.24084	2654.1
301.15643	2147.9
301.21896	1887.4
301.25439	1919.8
307.11185	1873.3
307.241	11526.5
311.23541	1779.9
313.22125	6212.5
314.22171	1794.8
319.2453	3215.2
320.24963	2910.1
323.24094	2634.5
325.12222	6886.9
325.25125	22801.8
326.26096	5277.3
327.23666	1904.3
337.25253	10077.2
338.26111	7594.8
339.23477	2666.1
339.27179	1836.8
341.25305	6012.3
343.16861	2524.5
353.24677	11240.9
354.2572	6701.3
355.26956	9826.7
356.23279	1570.8
356.2742	5642.3
367.30563	2639.6
371.26578	8717.7
372.26785	7470.4
373.27448	2326.3
377.284	12818.9
378.29099	3072.7
379.30457	2933.4
395.24734	2958.3
395.29431	58614.8
396.29767	19246.1
397.30814	13428.8
412.28943	4886.6
413.30557	50378.4
414.30911	22003.9
415.32028	12158.6
416.74243	1485.8
425.24921	1969.8
430.30402	5493.9
431.31232	16615.9
432.32101	7056.9
433.2767	6965.1
433.3381	9114.6
447.3479	16501.2
448.29849	3232.7
448.35721	3017.9
449.20114	6104.2
449.33401	6210.8
450.20709	2830.5
450.27728	30865.2
451.28503	11578.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MW
PEPMASS=449.363453
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.0792; sirius atomic difference: 5C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MW
SCANS=1318
ADDUCT=[M+H]+
EXACTMASS=448.356153456334
FORMULA=N/A
SPLASH=splash10-01qa-5877900000-89fe9fde95a17df32403
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03986	86.0
43.01918	252.0
43.0549	177.6
45.03408	610.6
55.01839	466.3
55.05524	259.4
55.07643	5.1
55.10436	12.0
57.06936	1112.4
57.0995	13.1
59.04997	120.0
62.67599	58.1
67.05486	343.8
67.07944	14.1
67.17496	52.5
69.03287	133.5
69.07032	655.3
70.06263	40.3
71.08585	603.2
71.12539	8.4
73.02789	84.9
73.06549	262.3
79.05402	143.2
80.15315	21.3
81.06945	1792.1
81.10886	10.1
82.07294	115.5
83.04893	60.3
83.08581	118.2
83.47781	21.6
85.10051	210.3
86.09581	54.0
88.07396	93.0
89.06054	75.8
91.05635	200.5
91.07811	12.2
93.06852	455.2
93.23813	5.1
95.04974	23.1
95.08487	765.8
95.34863	24.6
96.08784	121.7
97.06509	170.9
97.10105	689.3
97.31432	9.1
99.07951	366.2
100.1102	107.4
100.12045	34.0
105.06946	470.3
105.72594	29.4
107.08518	15.0
109.10143	642.5
111.04417	40.3
111.07881	439.6
111.11593	150.4
113.05779	74.6
113.09528	443.3
113.13593	9.3
113.32793	48.4
114.09943	72.2
114.35497	20.1
115.07455	202.5
117.071	98.1
117.45472	9.1
119.08437	414.5
119.34281	40.6
120.0932	134.0
120.11549	21.0
121.09998	542.8
121.14009	16.1
122.10147	108.3
123.08016	140.2
123.11663	315.7
123.1532	17.0
125.09702	128.9
126.13313	93.4
127.07517	88.1
129.9436	37.3
131.08429	532.0
131.1277	12.1
133.064	219.7
133.09962	393.2
135.1174	335.7
136.11673	63.6
137.06003	94.9
137.0961	101.5
137.13301	167.3
139.11052	209.1
141.0903	372.4
141.12636	163.5
143.08232	97.2
145.09943	237.8
145.13495	14.1
146.5955	16.0
147.08009	45.0
147.11665	406.5
147.14842	12.0
148.08168	51.8
149.097	170.4
149.1313	502.4
149.18126	8.8
151.07245	93.0
151.11101	252.4
152.26184	9.0
153.12985	47.0
155.10243	80.3
157.10242	105.2
158.12354	66.1
159.11679	272.9
159.15236	14.0
161.02486	259.5
161.133	244.2
163.11163	152.5
163.14752	256.2
163.44728	49.1
165.08092	38.6
165.12698	93.9
165.16258	144.0
166.0923	26.0
167.07166	75.4
167.10747	189.3
167.14265	23.4
167.28188	25.0
168.07675	69.0
169.08302	206.2
171.11581	298.4
171.14977	14.0
173.09171	130.7
173.13075	297.0
175.10812	214.1
175.14931	247.0
176.11243	45.1
177.12405	110.3
177.1619	132.2
179.08179	46.7
179.10699	110.1
179.13892	89.0
181.08147	72.7
181.11993	112.6
181.15852	145.5
183.11218	12.4
185.13585	281.4
187.10995	201.5
187.14879	16.1
188.06895	80.1
189.08682	56.7
189.12561	373.5
189.1627	191.6
191.10802	26.4
191.14229	155.3
191.17662	410.4
191.2491	5.2
191.51205	36.1
193.11945	170.7
193.14297	60.1
193.19148	147.4
195.01166	16.4
195.13634	34.3
197.15012	131.0
199.14272	88.0
200.11499	134.2
201.12891	32.6
201.16498	464.2
202.17172	30.0
203.10643	131.1
203.14117	329.9
203.1803	440.2
205.16039	105.2
205.19421	49.2
207.13724	69.1
207.57222	19.0
209.13174	36.9
209.15329	58.4
213.16068	34.3
215.13536	35.5
216.14236	44.0
218.19211	75.5
219.21083	253.9
221.151	198.0
221.19577	16.5
223.1671	311.9
223.20534	8.6
229.15855	57.1
229.19684	359.4
229.36353	5.3
230.04182	46.3
230.19514	80.3
231.207	213.5
233.14693	33.6
233.18944	99.0
233.22519	26.1
233.9341	71.2
235.16261	46.9
235.87822	40.4
237.18092	215.5
237.22079	14.2
239.17894	187.0
240.23248	147.8
241.09801	58.7
241.19542	108.9
243.21063	167.1
245.15076	215.1
245.18994	193.8
247.16805	95.8
247.24193	97.2
248.17078	175.2
248.24083	254.1
248.31599	9.0
249.18617	164.1
249.22156	127.2
251.17509	86.6
253.19193	131.3
255.20758	29.0
257.23297	196.9
258.23871	47.1
259.11673	78.1
259.20221	29.6
259.2446	200.8
259.27621	29.5
261.21463	24.3
261.26022	79.5
263.20129	182.8
263.83185	11.2
265.20935	236.3
267.17389	103.6
267.20425	61.7
269.22903	155.0
271.19556	34.2
271.24017	58.1
271.46951	23.0
273.18604	77.4
273.22049	309.0
273.2525	247.2
273.31195	8.0
275.12607	94.0
275.20413	78.6
275.229	127.9
275.27246	202.4
275.53726	9.8
277.11963	43.6
277.1777	77.0
277.21338	168.1
279.23083	605.0
279.29529	11.0
280.23767	85.2
281.202	71.3
281.22815	157.2
282.19763	19.2
283.23862	336.0
284.68304	175.3
284.74323	9.2
285.25583	90.9
286.22418	131.0
286.58286	32.8
287.1955	18.2
287.23654	147.3
287.26852	351.2
287.38486	22.9
287.66281	16.2
287.77405	70.9
289.25	334.8
291.22995	333.2
291.26575	179.3
291.31738	7.0
293.21039	86.0
293.24741	446.8
294.21558	45.9
295.23648	29.0
295.26724	135.4
295.31766	5.3
297.19962	40.2
298.21838	54.5
301.21686	159.2
301.25092	436.7
302.25079	50.0
303.22791	329.6
305.17529	139.4
305.24429	420.0
306.24576	36.9
307.24243	154.1
307.26294	347.2
311.22845	63.1
311.26407	96.7
313.29306	56.0
315.23038	115.0
315.26517	326.8
315.33505	14.8
315.50024	33.4
316.19397	83.8
316.23572	26.1
316.3067	61.5
316.79724	13.3
316.93988	45.5
317.18878	20.0
317.24838	119.3
318.60269	44.5
318.67697	19.0
319.22595	75.8
319.26251	751.4
319.3291	7.1
319.86356	6.0
321.24173	138.0
321.27872	83.8
322.95609	22.2
323.19986	41.1
325.2598	83.1
329.24396	152.3
329.27679	509.7
329.33521	22.2
329.362	12.0
329.58926	30.0
330.24615	50.7
331.01773	25.1
331.16455	194.5
331.20224	12.9
331.26077	338.1
333.24142	179.2
333.45804	13.4
334.2778	22.0
335.28964	82.0
335.95831	34.2
337.26697	104.8
337.32385	5.2
340.27072	73.9
341.06406	21.1
341.2774	12.6
343.26547	346.5
345.30301	20.4
346.18024	80.5
347.25604	212.3
347.28351	83.9
349.26886	110.1
349.30173	47.5
349.79599	36.6
350.27673	11.5
350.68735	34.0
351.2543	39.5
351.30606	108.2
351.35193	17.3
353.31784	147.3
355.29221	53.8
357.28317	60.5
359.28018	16.1
359.32733	75.5
361.27179	146.7
361.31461	85.9
361.8324	7.0
363.24808	46.9
363.29218	163.0
365.26523	113.4
365.33124	11.2
367.3436	11.1
367.80981	46.3
368.17932	31.2
368.30438	125.9
369.30627	128.2
371.28506	52.5
371.33307	500.1
372.14737	84.0
372.32709	109.5
373.30212	82.2
375.27808	61.7
375.35211	18.9
377.18036	82.4
377.31833	79.0
377.33951	104.3
380.28598	59.0
385.31223	142.4
385.34604	717.7
385.42554	10.2
386.50955	42.9
386.71063	21.0
387.32458	342.3
387.35922	71.5
389.33994	1484.5
389.55792	11.1
389.72952	24.1
389.80438	16.7
390.33981	33.5
395.29599	105.3
395.32718	586.4
395.75128	6.1
395.9754	122.9
396.32083	264.7
396.39645	5.1
396.59808	58.8
397.31232	78.3
399.32779	96.2
403.31198	125.6
403.35483	2170.5
403.41138	171.1
403.64374	21.0
404.3541	164.2
404.79355	31.9
404.90933	21.5
405.17535	10.1
405.37006	215.4
407.34836	82.0
409.93719	47.4
413.27374	94.0
413.34045	2880.4
413.59131	13.1
413.78848	9.0
413.95605	20.4
414.07758	62.7
414.1741	27.8
414.34409	517.7
414.99915	46.2
415.09158	55.7
415.31375	66.8
418.32077	73.1
421.39206	14.0
422.36093	61.8
428.97131	33.5
430.77322	33.4
431.1785	81.6
431.2663	273.1
431.35101	3939.3
431.51102	27.4
431.65442	19.4
431.74936	83.9
431.80658	12.2
432.10315	18.3
432.24051	24.2
432.35526	603.3
432.42227	81.5
432.60208	32.1
433.07959	21.0
433.33081	131.0
433.91946	25.3
446.43915	19.0
448.8938	15.7
449.16931	34.5
449.32156	1481.9
449.36005	2074.3
449.45682	34.1
449.52167	35.0
449.61902	8.0
449.6716	23.2
449.80038	37.0
450.01181	109.4
450.26141	120.2
450.32367	172.6
450.36652	304.6
451.36832	29.4
478.32159	69.2
543.30963	41.0
588.53186	16.0
844.13947	21.2
965.05365	8.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MX
PEPMASS=450.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9657; sirius atomic difference: -4C, -7H, 9N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MX
SCANS=1319
ADDUCT=[M+H]+
EXACTMASS=449.2427
FORMULA=N/A
SPLASH=splash10-03kc-2920000000-d14f266431a651965029
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.86361	922.0
55.05468	1292.5
56.04963	1208.0
59.54606	998.7
67.05457	2984.8
69.07016	1884.6
69.47891	1069.9
70.06546	5026.9
72.08108	1489.2
73.50025	1241.5
76.02187	2374.4
79.05446	2533.0
81.07013	6004.2
83.0491	4414.5
83.08581	1822.5
84.08105	1846.5
86.0967	7944.4
91.05439	4908.4
93.06981	9527.4
95.0493	9127.5
95.08556	6046.2
99.08009	1465.1
104.20907	1125.2
105.00095	2214.7
105.07002	6036.5
107.08576	5099.4
109.10112	12205.6
110.07133	2026.0
111.08057	1866.5
114.39604	1180.0
115.05795	1656.4
119.08554	5432.3
120.08129	1755.2
121.1011	5898.0
122.0271	35103.5
125.0958	12069.4
126.02231	15157.2
129.06956	1399.1
129.10194	1515.8
131.08577	2319.6
133.10121	13370.4
135.08093	2015.7
135.11652	13869.8
137.0965	1534.1
139.11174	6696.6
147.1172	21130.1
149.09613	2018.9
149.13254	7909.5
150.56808	1280.3
151.112	13076.2
155.10678	6607.4
157.10146	3163.8
157.12236	16518.1
159.11711	1483.9
161.13275	19648.1
163.11223	2343.4
165.12756	2614.0
167.10713	1511.5
173.11775	25168.0
173.13158	2334.1
175.1115	10123.9
177.1275	7680.0
187.14804	1831.8
193.12234	20284.3
201.16402	1782.4
208.06345	5275.1
211.133	48771.8
212.13654	2701.3
229.14383	7920.5
275.19946	1893.3
283.24347	2575.2
293.21078	17591.0
302.14087	1654.4
307.24405	1775.0
314.1405	2270.2
318.89731	1448.4
325.2522	7355.5
450.14508	1321.5
450.26593	16186.1
464.66003	1549.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MY
PEPMASS=450.263059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9788; buddy atomic difference: 5C, -3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MY
SCANS=1320
ADDUCT=[M+H]+
EXACTMASS=449.255758676982
FORMULA=N/A
SPLASH=splash10-0udi-1910200000-6225f74eecfb629ff6bb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.08123	2450.8
67.05463	1399.9
70.06563	1355.4
70.19988	1115.1
71.08165	1034.4
72.08131	1301.8
72.80304	1312.6
81.07021	2971.1
85.02872	5751.2
86.09679	5676.9
93.07006	2113.9
95.08577	2662.0
104.50556	1269.5
105.07018	1584.9
106.16666	1205.5
107.08562	2118.5
109.10133	2888.1
119.08598	2217.6
121.10141	5955.2
123.11697	1794.4
126.02226	17220.2
133.10123	5651.1
135.11708	6659.2
136.07646	1505.5
145.10194	5140.7
147.117	12931.0
149.13274	6564.2
151.07568	92107.8
152.07928	5453.3
159.11737	5151.1
161.1326	12282.3
173.133	2684.2
175.149	2368.8
176.32851	1330.7
177.12862	1796.7
187.14841	1804.1
189.1646	1918.3
201.16417	11913.1
253.14418	2082.5
283.2417	11117.2
307.24289	8078.4
325.25363	13431.6
447.34711	1962.5
450.28049	42226.6
451.2847	2994.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002MZ
PEPMASS=450.266786
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9825); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465553, "2-((3R)-3-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002MZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002MZ
SCANS=1321
ADDUCT=[M+H]+
EXACTMASS=449.259486424785
FORMULA=N/A
SPLASH=splash10-0059-1941000000-b865324676b988e92925
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.46032	1263.3
55.05488	4369.6
57.07026	1418.1
61.45941	1266.1
65.0537	1298.5
67.05492	18152.3
69.0341	5011.3
69.07057	8276.7
74.09708	3055.2
79.05487	16296.6
81.07047	65563.6
83.04967	2160.8
83.08611	18581.8
87.01993	1292.1
91.05477	18038.3
93.07035	45981.9
95.04921	1548.4
95.08598	69971.6
97.06537	2969.8
97.10168	7384.7
105.07025	54452.7
107.08585	83990.5
108.01159	9987.8
109.06487	3618.2
109.10152	53855.5
109.10791	1053.6
111.08063	9370.0
111.11714	2106.2
113.09626	1728.8
117.07033	8790.7
119.08572	69692.0
121.02869	1861.4
121.10136	115050.2
123.08086	6501.0
123.11684	14371.5
125.09648	3664.7
125.94514	2561.4
126.02204	213098.5
126.09452	2144.1
129.06996	2756.0
131.08548	29006.5
133.10118	83327.3
135.08028	3819.7
135.11684	78743.8
137.09599	6243.5
137.13211	2451.8
143.08539	9521.9
145.08791	2428.3
145.10115	53485.1
147.08047	4467.8
147.11678	83747.9
149.09604	20326.6
149.13246	53326.4
149.14622	1912.5
150.02144	1926.9
151.07532	3553.1
151.11128	1823.3
151.14877	1591.5
155.08504	6926.9
157.10118	18629.1
159.11678	62791.6
161.0968	11306.4
161.13239	92240.2
163.11182	30814.0
163.14784	26732.4
163.38606	1298.7
168.03214	1517.6
169.10103	5995.2
171.11681	20291.0
173.09669	2132.1
173.13246	62621.1
175.11237	14233.5
175.14812	90852.3
177.1273	10465.7
177.164	5142.9
183.11673	9670.8
185.13251	37906.7
187.14818	59334.1
189.12689	7468.5
189.16364	38327.9
191.1423	4714.4
195.11655	2955.7
197.13228	22822.5
199.03893	1391.4
199.14819	41355.4
201.00859	2071.5
201.12794	5779.8
201.16367	216167.4
201.31017	1716.8
203.14351	10174.5
203.17926	12610.2
205.1579	2469.5
208.06339	3267.3
209.13333	3022.3
211.14806	19326.8
213.1636	27456.6
215.14355	31720.8
215.17924	67929.8
217.15875	14757.5
217.19452	5796.5
222.07928	2215.9
223.14775	2640.2
225.16353	19678.3
227.14104	1574.0
227.17943	14527.6
229.15846	22013.7
229.19543	8719.2
231.174	8291.8
231.46001	1991.5
234.07933	2427.0
236.0943	2813.7
237.16339	7950.5
239.17816	6212.5
241.19304	6475.4
243.17372	17810.0
243.21007	4862.4
248.09479	22750.3
251.17961	12942.4
253.19437	2664.0
255.2103	5956.4
257.18991	2117.2
260.09393	3354.5
262.10965	8344.0
265.19376	9109.8
267.21069	6566.6
269.18961	4260.7
274.10999	16637.5
276.12497	2621.9
279.20905	3018.4
281.2265	28860.2
283.24161	227129.0
286.11026	5825.5
288.12592	18718.7
290.14178	1880.3
297.22278	2347.5
297.25635	12204.8
300.12564	9440.7
302.14154	6175.7
307.24146	88165.0
314.14029	4593.9
316.15781	2373.6
325.25208	136713.7
328.15582	4269.3
330.17532	2082.5
340.15643	6136.9
342.17215	4711.7
354.17331	5071.5
356.19144	1613.2
368.18884	5017.4
432.25931	7289.2
442.57751	1558.9
450.26651	63348.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002N0
PEPMASS=450.266296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.982) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002N0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002N0
SCANS=1322
ADDUCT=[M+H]+
EXACTMASS=449.258995812693
FORMULA=N/A
SPLASH=splash10-0ufr-1921400000-0720043de168bd8a72f5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 480
IONIZATION=ESI
CHROMATOGRAPHY=LC
40.62433	13353.6
48.81501	16462.7
61.19111	16056.7
66.44527	14790.7
81.0698	41370.1
93.06985	36104.1
95.08561	46350.8
105.06949	29278.9
107.08546	66430.8
107.99072	15231.7
109.10111	42616.1
119.0855	46800.7
121.101	63939.2
126.02179	122241.0
131.08601	18622.2
133.10063	32337.8
135.11638	40619.8
145.10139	32346.5
147.11617	34275.8
149.13232	32271.4
154.26682	14744.5
157.10161	16422.3
159.11644	38898.4
161.13274	53024.7
173.13266	50943.6
175.14832	58617.0
185.95749	15515.2
187.1485	15530.0
189.16411	17420.2
199.14647	21567.0
201.16299	89809.2
215.17842	26560.7
219.54567	13721.8
229.1563	20638.1
248.09581	19943.6
281.22498	23613.0
283.24347	93189.8
307.24234	54057.6
325.25476	119593.7
326.25241	18251.3
450.26587	387478.8
450.40363	53973.8
451.27139	30078.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002N1
PEPMASS=450.266051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9818); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465553, "2-((3R)-3-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002N1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002N1
SCANS=1323
ADDUCT=[M+H]+
EXACTMASS=449.258750511501
FORMULA=N/A
SPLASH=splash10-0fb9-1983100000-480a1e248e30fa8f31c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.028	3900.3
50.03001	9235.0
50.12951	2002.6
52.39632	1938.7
55.05486	3555.0
62.6543	2186.6
67.05473	9797.2
69.07014	3496.6
76.03913	3066.0
79.05453	6299.0
81.07021	54589.4
83.08627	16335.5
89.30634	2329.0
91.05409	3961.1
92.65964	5466.9
93.07039	25186.5
95.04981	2919.3
95.08586	62975.2
97.0658	3435.4
97.10119	4385.9
99.08018	2634.9
105.06963	21183.5
107.08591	62052.7
108.01151	4419.8
109.10136	60095.1
111.08088	17357.3
116.48689	2601.2
117.06975	3997.9
119.0859	29282.0
121.10058	80434.6
122.02717	14852.9
123.07969	6070.9
123.11726	15451.7
125.09586	4911.9
126.02191	298700.2
131.08566	17188.5
133.10135	51582.9
135.08054	4523.7
135.11621	74279.9
136.06111	16602.3
137.09503	5768.8
138.05458	11926.8
139.11125	21417.5
139.4106	2800.0
143.08482	4922.2
145.10068	36866.3
147.11578	61061.5
149.09543	20386.2
149.13153	53649.2
155.10716	4177.1
156.07727	5975.3
157.10124	11152.2
159.11661	49718.9
161.09576	12596.5
161.13252	99497.8
162.13631	3141.8
162.84744	2605.3
163.11171	35440.7
163.14758	34136.5
168.03342	3033.2
171.11606	14991.6
173.1163	19526.9
173.13144	36561.4
175.11295	20726.2
175.14732	119210.0
177.05338	11962.4
177.12712	15913.3
177.1629	5261.2
179.14293	3711.3
183.11699	4037.7
185.13287	31235.5
187.14734	51494.5
189.12686	6255.0
189.16374	57574.4
191.14339	6206.5
193.12085	18304.9
197.13281	25940.7
199.14853	62163.8
201.1275	5317.0
201.13292	7110.0
201.16266	361795.3
202.16762	4238.2
203.14169	11802.7
203.17943	18033.8
211.13208	35191.0
211.15028	16363.2
213.16322	32415.8
215.14388	45710.4
215.17888	115172.4
217.15984	22218.4
217.19287	5965.2
222.07938	4277.9
225.16199	16001.2
227.17813	12548.0
229.15898	38817.9
229.19519	6046.0
231.17281	18197.5
234.07979	4635.0
236.09326	3662.9
237.16344	5218.0
239.18184	4080.1
241.19414	12521.8
243.17435	31318.9
243.21039	4413.3
245.19008	3134.6
248.09569	55903.9
250.65422	3171.9
251.17819	16744.9
253.19501	4509.4
255.20917	10433.9
260.09619	5627.7
262.10886	17329.7
265.19452	12114.2
267.20877	5890.8
269.19162	4853.0
271.20508	4425.8
274.10867	41086.6
276.12537	10656.4
279.21021	3861.5
281.22421	38902.3
283.21292	8665.5
283.23993	360971.3
284.24637	4530.7
286.10983	17262.6
288.12589	53422.1
293.21127	17212.2
297.22333	4767.6
297.25735	31023.7
300.12756	29434.1
302.1434	14758.9
307.21219	3560.9
307.24237	169750.4
307.27859	3715.2
308.24637	3436.6
314.13974	9380.8
316.15604	3893.2
325.25116	374228.8
326.25494	12767.9
328.1579	12890.3
330.17422	2964.5
339.23288	2868.1
340.15869	23360.1
342.17325	10029.7
354.17368	14998.8
355.26184	20018.9
356.18613	3685.3
368.18649	14545.2
404.29114	3937.7
432.25354	16748.2
450.26147	225987.2
451.26892	6112.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002N2
PEPMASS=450.265902
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9816); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465553, "2-((3R)-3-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002N2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002N2
SCANS=1324
ADDUCT=[M+H]+
EXACTMASS=449.25860197
FORMULA=N/A
SPLASH=splash10-0fb9-0984100000-92418338df1e8cc08a3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.0853	814.0
96.09091	67.0
105.07248	1389.0
106.0588	150.0
106.07208	165.0
107.08524	1276.0
108.01477	361.0
108.06801	130.0
108.09142	221.0
109.07082	150.0
109.10223	1228.0
109.13043	78.0
110.09814	126.0
111.07976	194.0
114.80106	71.0
117.07241	218.0
119.08669	1906.0
120.08556	189.0
121.07203	466.0
121.10263	2182.0
122.10425	441.0
123.07767	317.0
123.11545	437.0
124.09102	132.0
125.06978	69.0
125.09638	88.0
126.02316	5629.0
127.02148	182.0
128.01984	332.0
129.0576	104.0
129.08206	65.0
131.05087	116.0
131.08597	735.0
132.09528	130.0
133.05035	67.0
133.10345	2349.0
134.10526	315.0
135.0806	577.0
135.11781	3846.0
136.11769	459.0
137.09637	399.0
137.13847	248.0
143.08368	314.0
144.09361	154.0
144.93471	67.0
145.07339	136.0
145.10237	1914.0
146.10796	363.0
147.06119	127.0
147.1176	3249.0
148.11768	537.0
149.06543	89.0
149.1003	596.0
149.13428	2509.0
150.097	134.0
150.13771	362.0
151.10898	119.0
151.14932	131.0
154.08069	90.0
155.08287	120.0
156.08739	77.0
157.10338	737.0
158.08017	133.0
158.10532	339.0
159.07549	135.0
159.11765	2747.0
160.12019	332.0
161.06322	127.0
161.09927	566.0
161.13255	3067.0
162.08972	128.0
162.1391	287.0
163.07138	209.0
163.11293	1923.0
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164.12013	327.0
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165.12814	82.0
168.032	124.0
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170.09967	78.0
171.06633	133.0
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172.1236	413.0
173.07474	69.0
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174.13231	614.0
175.05383	66.0
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176.11955	129.0
176.15289	278.0
177.12875	1053.0
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178.12444	218.0
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183.1207	550.0
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186.1391	389.0
187.14906	5472.0
188.15508	791.0
189.13069	614.0
189.16518	2509.0
190.16714	475.0
191.05948	66.0
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191.14378	421.0
194.04863	217.0
195.112	174.0
196.12247	72.0
197.10309	122.0
197.13281	1125.0
198.14029	182.0
199.11343	246.0
199.1488	3448.0
200.1525	388.0
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213.1638	1821.0
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216.07011	70.0
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226.16685	106.0
227.07744	67.0
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316.16183	457.0
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325.25262	15139.0
326.25427	3854.0
327.04199	74.0
327.20169	103.0
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328.15936	491.0
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380.18399	96.0
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451.27054	1770.0
452.26398	657.0
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1995.81445	66.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002N3
PEPMASS=450.266078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9818; sirius atomic difference: 2C, -2H, 1F, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002N3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002N3
SCANS=1325
ADDUCT=[M+H]+
EXACTMASS=449.258778210965
FORMULA=N/A
SPLASH=splash10-0a6r-6948100000-003b16e6006f090ab3d6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.65641	1448.2
53.00296	1197.9
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70.24395	1304.0
70.48074	1542.3
70.91541	1582.7
71.04983	1752.9
71.08619	2716.0
72.04509	12479.5
72.0816	6139.4
73.02878	7715.3
74.06068	25009.9
75.02065	2096.4
75.02688	164360.4
75.03052	1768.2
79.05453	3336.5
81.03349	1921.3
81.07017	28401.6
83.04964	1697.3
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84.04475	10056.5
84.0813	1872.1
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85.06529	2886.7
86.06067	18287.5
88.07613	1483.5
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92.05275	84610.3
92.06193	1936.0
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93.07034	21910.5
95.08588	31759.9
96.08916	2259.7
97.02862	6432.9
97.06488	1593.3
97.10117	10170.4
98.06016	1983.0
99.04463	5973.3
99.08016	2904.3
101.05956	3343.1
102.05544	35454.9
104.07069	21435.1
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107.08596	27044.6
108.09031	1469.7
109.10137	37163.5
111.08086	3167.3
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114.05503	7461.9
115.03984	5745.4
116.07066	1624.4
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119.0861	15157.8
120.04449	3205.9
121.10174	32032.1
122.06039	2084.7
123.07967	6109.3
123.11738	11374.7
125.09585	3047.6
126.02193	57198.5
126.05542	2407.5
127.11166	1512.1
131.06998	5918.4
131.0853	11217.1
132.06613	7389.1
133.04895	8145.0
133.10133	17470.1
135.08052	2829.0
135.1161	32234.6
137.00067	1506.1
137.13156	3423.6
138.05457	9320.4
139.11133	2508.9
140.07014	9377.1
143.08481	3276.1
144.0654	3433.2
145.10063	18888.9
146.10394	2164.0
147.11577	33517.1
149.09705	4205.2
149.13313	19006.4
151.1115	6140.5
152.05667	8517.6
153.1275	1650.2
153.99921	2636.6
156.06598	13355.2
157.10077	12255.3
158.08058	14645.3
159.11665	61995.3
160.12088	2249.7
161.09573	2534.9
161.13257	46148.6
163.11183	10043.6
163.14786	11568.6
165.12785	5588.2
167.10762	1772.7
169.10027	1758.7
171.11604	7143.2
173.13118	27855.4
174.07491	26308.1
175.11217	9292.2
175.14714	29191.5
176.09198	51925.8
177.12711	7501.0
177.16287	1769.4
177.27028	1504.9
179.10652	2081.3
181.12163	6457.0
183.11696	1723.6
183.13811	1979.2
185.13304	16279.8
187.1105	2646.6
187.14888	15231.4
188.09259	1657.3
189.11203	3158.5
189.12683	5555.8
189.16457	11279.2
191.10577	2055.5
191.14336	3367.6
192.0867	2168.1
193.12111	6034.1
194.10214	71036.1
195.11926	2468.2
195.13736	12129.9
197.13286	9617.3
199.14815	32510.8
201.12747	2443.2
201.16261	51532.2
202.16487	2029.7
203.14441	7159.9
203.18011	3402.2
205.15837	2176.0
207.13756	11692.4
209.1308	5278.4
209.15375	6026.7
211.14734	10071.1
213.12823	2981.1
213.1638	28016.5
215.14389	12186.2
215.17862	24889.7
217.15945	9962.1
217.19588	1547.1
221.15318	2784.6
223.14722	3109.7
225.16502	10261.3
227.14238	6467.3
227.17815	15211.5
229.15836	10406.3
229.19514	2712.8
231.17247	5553.2
235.16702	2059.7
237.16341	6345.2
239.1783	2460.2
240.14244	6222.1
241.15858	6246.1
241.19411	7364.2
243.17439	6452.4
245.15364	6137.0
247.16821	1971.5
248.09584	6977.7
249.16295	2657.4
251.17815	2882.8
253.19498	7028.0
254.2029	2603.0
255.17433	2295.1
255.20912	11743.7
259.17166	6587.2
261.18564	2539.9
263.17859	3454.1
264.26715	6635.1
265.19446	7945.9
265.25183	7899.9
267.1756	1976.2
270.27975	3056.5
273.18549	8128.1
274.10852	7301.6
279.21014	7099.0
281.19412	3144.3
281.22452	42706.9
282.27911	55623.7
283.20834	2765.6
283.23965	56572.6
286.11438	2186.1
288.12613	6654.9
294.28082	1941.8
295.24075	9574.5
296.29724	1675.6
297.2233	4747.7
297.25732	5872.3
299.20132	1708.5
299.2345	12786.4
300.12625	2409.7
300.28885	68056.6
302.14334	3439.3
305.1947	2358.8
305.22421	18836.1
306.27972	2676.1
307.24216	29531.8
308.24634	1753.8
309.25995	5576.6
311.23456	5955.7
313.21762	1832.8
315.23566	1949.7
318.29922	177864.8
319.24371	13952.8
323.23572	58642.0
324.24106	1916.1
324.29086	13147.9
325.25113	61866.2
326.25491	2659.6
327.26886	2778.4
336.23657	7264.3
337.25064	59596.8
341.24509	12736.1
342.29968	15223.4
343.26233	3303.6
345.27362	2166.5
353.24619	2308.8
354.24832	11923.3
355.26343	301296.5
356.2626	7402.7
360.30798	19716.2
366.29752	2515.2
368.30035	2620.2
372.26022	2585.1
373.27075	56442.9
378.29993	3273.8
384.28586	10973.3
391.27615	1937.4
396.30817	19380.0
402.29398	3161.2
409.23154	5857.4
413.30518	2744.5
414.27911	13142.8
414.31912	15889.0
432.28186	32205.4
432.33871	11336.2
448.3465	1676.7
450.26172	26219.2
450.34839	26044.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002N4
PEPMASS=450.266214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9819) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002N4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002N4
SCANS=1326
ADDUCT=[M+H]+
EXACTMASS=449.2589139458101
FORMULA=N/A
SPLASH=splash10-0udi-3921200000-210dbd2417cdac4dbfa7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.054	4720.0
55.05444	8699.6
55.05487	10696.9
55.05531	9185.7
55.05575	5377.1
55.05619	1958.8
67.05256	1204.5
67.05315	3162.8
67.05374	9755.5
67.05433	16800.5
67.05492	20807.2
67.05551	15478.8
67.0561	8685.7
67.05669	2852.9
67.05727	1017.2
69.0686	2510.4
69.06922	6467.7
69.06984	10352.0
69.07045	11433.7
69.07107	8915.8
69.07169	4728.3
69.0723	1502.0
70.24663	2312.2
70.24726	4587.4
70.24789	6001.2
70.24853	5651.2
70.24916	3917.4
71.18082	3045.7
71.18147	4968.2
71.18211	5715.7
71.18276	4888.9
71.1834	3060.9
79.05197	2008.8
79.05273	5800.0
79.05348	13751.6
79.05424	22399.7
79.05499	24042.6
79.05575	15503.7
79.0565	7066.6
79.05725	1142.3
81.06742	2643.4
81.06821	7410.0
81.06898	20046.2
81.06977	33854.1
81.07056	42060.3
81.07134	30913.3
81.07212	16920.0
81.07291	3946.3
83.08321	1583.7
83.08402	5109.4
83.08483	9722.5
83.08565	12522.1
83.08646	11465.2
83.08727	7415.1
83.08808	3170.9
89.05802	3631.1
89.05892	7507.2
89.05983	9733.1
89.06073	8624.0
89.06163	5149.8
89.06254	1841.2
91.05115	1423.6
91.05208	3924.8
91.05302	10835.9
91.05395	18252.5
91.05488	20890.9
91.05582	14476.3
91.05675	7546.3
91.05768	2131.1
93.06666	1411.6
93.06763	6617.4
93.06859	16901.3
93.06956	27910.5
93.07052	30414.7
93.07148	19915.4
93.07245	9397.9
93.07341	1790.0
95.08125	1051.1
95.08224	3633.8
95.08324	11799.6
95.08424	28245.7
95.08523	46286.2
95.08623	53879.0
95.08722	38160.6
95.08822	20420.8
95.08921	4989.9
97.09984	2209.8
97.10087	4655.7
97.1019	5725.8
97.10292	4649.5
97.10395	2394.6
98.10214	4147.1
98.10319	6235.7
98.10423	6559.0
98.10528	4885.6
98.10632	2365.6
101.24443	2424.4
101.24552	4436.6
101.24661	5777.4
101.24771	5720.4
101.2488	4375.0
101.2499	2475.9
105.06564	1759.6
105.0668	4910.3
105.06796	14156.0
105.06911	24369.9
105.07027	30768.2
105.07143	22974.2
105.07259	12732.9
105.07375	3581.2
105.0749	1930.5
107.08112	2275.9
107.08231	7487.6
107.0835	21545.7
107.08469	36956.4
107.08588	47649.6
107.08707	36541.2
107.08826	20954.1
107.08945	6173.9
107.09064	758.9
109.09674	1088.1
109.09796	4130.5
109.09919	11266.7
109.10041	19517.9
109.10163	26211.7
109.10286	21466.2
109.10408	12280.1
109.10531	3399.9
117.06639	2787.7
117.06775	6030.9
117.06911	8475.5
117.07047	8313.7
117.07183	5587.4
117.07319	2275.6
119.07951	952.1
119.08091	3059.2
119.08231	11333.5
119.0837	24192.5
119.08509	37882.1
119.08649	37901.7
119.08788	23735.8
119.08928	10376.3
119.09068	1428.2
121.09603	2594.8
121.09747	9861.2
121.09889	24392.2
121.10033	40328.3
121.10175	47333.4
121.10319	33726.2
121.10461	18188.0
121.10605	4399.8
123.11401	2108.0
123.11547	4441.8
123.11694	5819.1
123.11841	5232.9
123.11987	3157.8
126.01149	3710.3
126.01301	8243.2
126.01453	4566.4
126.01631	5769.4
126.01784	17439.5
126.01936	43654.6
126.02087	72255.1
126.02239	84586.4
126.02391	59455.6
126.02543	31129.1
126.02695	7599.4
126.02847	935.8
131.07953	1532.4
131.08115	3047.2
131.08276	9462.5
131.08437	16443.8
131.08598	18472.1
131.08759	12201.0
131.0892	5801.2
131.09082	1831.1
133.09499	1411.5
133.09663	5435.2
133.09828	15744.1
133.09995	27222.9
133.10159	34535.9
133.10324	25738.7
133.10489	14330.1
133.10654	3453.5
135.02116	2013.2
135.02284	4222.5
135.02452	5250.7
135.02621	4321.7
135.02789	2258.7
135.1105	2115.7
135.11218	5191.8
135.11388	12102.0
135.11555	19495.5
135.11725	20140.9
135.11893	13581.5
135.12062	7147.2
135.1223	1685.5
139.56549	2601.5
139.56726	4719.4
139.56903	5772.2
139.5708	5064.2
139.57257	3071.4
143.07965	1875.1
143.0815	5312.1
143.08333	9126.5
143.08517	10804.6
143.08701	9086.4
143.08884	5295.2
143.09068	2001.3
145.09348	1398.9
145.09535	3119.9
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145.10286	23914.3
145.10474	14464.3
145.10661	5477.1
145.10849	345.1
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147.11064	3668.4
147.11255	11381.6
147.11447	19932.8
147.11638	25954.6
147.1183	20140.6
147.12022	11438.4
147.12213	2880.5
149.12582	2030.3
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149.13168	10401.6
149.13364	9116.8
149.13559	5480.1
149.13756	2049.5
153.5312	2668.0
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153.53529	5993.3
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155.08115	2354.7
155.08322	4912.8
155.0853	6614.3
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157.09572	2071.8
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157.10417	6364.8
157.10629	3537.2
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159.11549	29155.5
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159.12196	10009.4
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161.13072	23737.9
161.13292	30000.7
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163.11395	7176.8
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187.15562	4079.9
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211.14575	7320.6
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216.02596	18166.5
216.02936	11139.6
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232.86696	2322.0
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307.23291	14031.0
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307.25024	19788.8
307.25604	10487.4
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325.22235	727.3
325.22867	3731.9
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325.24756	61704.5
325.25385	67157.1
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325.26645	23149.5
325.27277	6237.4
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416.42355	2352.0
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416.4418	5902.5
416.45093	5292.2
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432.23648	2725.6
432.24612	5791.8
432.25577	7352.9
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450.21735	3022.7
450.2276	10660.1
450.23785	34257.0
450.24811	82239.3
450.25836	134758.1
450.26865	158649.2
450.2789	114978.2
450.28915	64242.3
450.29941	19651.2
450.30969	3993.1
450.31995	392.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002N5
PEPMASS=450.266607
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9823; sirius atomic difference: 2C, 1H, 1N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002N5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002N5
SCANS=1327
ADDUCT=[M+H]+
EXACTMASS=449.25930712309
FORMULA=N/A
SPLASH=splash10-0m2a-2910100000-fff4cafcd3cd84c5c300
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05504	5359.9
67.05481	6428.0
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78.30794	2736.7
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115.80492	2567.3
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157.10236	3282.2
159.11674	11358.8
161.1326	45539.9
163.1122	5108.9
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175.11235	3016.4
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177.12721	12691.0
187.1479	4046.8
199.14821	3323.3
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208.06348	8699.5
228.04796	9571.4
274.05475	3869.6
283.24246	6614.8
288.12671	6270.8
302.14169	4755.6
307.24261	4578.9
325.25247	19101.2
450.26688	64608.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002N6
PEPMASS=450.266301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.982; sirius atomic difference: 2C, -2H, 1F, 1N, 1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002N6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002N6
SCANS=1328
ADDUCT=[M+H]+
EXACTMASS=449.259000512996
FORMULA=N/A
SPLASH=splash10-0fb9-1982600000-5d7a606e4b1e18db6f4a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.03098	6536.5
50.03347	22294.1
51.38425	2301.1
51.69059	2824.7
52.85976	2715.3
55.35574	2944.6
57.03423	3156.1
67.05468	4533.7
71.01353	3149.0
74.71632	3113.8
78.96245	2980.0
79.05486	4897.7
81.0704	21077.4
83.08606	3002.5
86.09686	5161.0
88.07634	12998.6
89.06	3660.1
92.65993	12669.0
93.07008	7799.0
95.04918	3163.6
95.0608	13430.8
95.08575	16547.5
102.56084	2877.1
105.06982	6527.0
107.08594	14057.1
109.10135	6599.8
110.07142	96364.7
111.08076	4942.0
112.0868	23751.6
116.07078	6382.5
119.08542	5516.2
120.08076	19243.5
121.10111	8138.9
126.02177	38741.9
131.08557	4413.7
133.10114	7486.0
135.11674	18299.0
137.05948	54492.9
145.10101	5967.5
147.11673	16646.6
149.13214	15621.2
151.07553	5971.8
153.05412	15501.4
155.07013	18412.1
156.0663	3755.9
156.07663	143678.2
156.08969	5119.8
159.11688	18219.3
161.13251	19635.2
165.0544	68190.4
167.07039	6083.8
173.13211	7207.3
175.14789	18821.5
177.05499	4400.2
177.12726	5071.9
179.07007	210596.8
180.07855	13466.3
181.04941	92453.5
181.06555	4450.7
183.06497	7700.8
185.13277	7967.5
187.1461	13257.1
189.16452	5382.7
193.04926	19906.5
197.0811	27918.8
199.14772	5808.7
201.16348	57448.7
207.06458	19043.0
208.07277	75636.3
209.08174	4621.5
215.14098	4519.1
215.17873	7055.9
225.07533	716611.2
226.08299	32759.5
248.09549	5318.0
253.19522	4406.8
267.21057	4512.5
269.19061	5408.4
274.1142	4453.1
281.22592	15584.3
282.22891	5308.6
283.2417	52950.3
307.24017	28410.8
313.10727	30108.0
323.23553	5104.8
325.25204	53909.1
337.21365	5199.9
349.23669	3687.1
355.11697	74783.7
372.2872	23714.6
373.29175	20272.8
389.27719	4886.5
390.29944	7007.3
391.30078	15287.1
404.28964	163656.7
405.26953	4660.6
406.30499	41916.6
409.25391	4902.0
414.30011	5252.6
432.31525	23766.8
446.04221	3393.2
450.29495	556147.6
451.29977	14260.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002N7
PEPMASS=450.266807
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9825; sirius atomic difference: 4C, -3H, 3N, -1O; buddy atomic difference: 2C, 1H, 1N, 1S); spectral match to CCMSLIB00005465553, "2-((3R)-3-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002N7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002N7
SCANS=1329
ADDUCT=[M+H]+
EXACTMASS=449.259506871809
FORMULA=N/A
SPLASH=splash10-0fc0-1941000000-25b5bddecb3aebc9566e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.9402	858.0
54.58749	954.3
67.05495	1533.0
81.07027	3014.8
83.0864	1843.2
91.05492	1136.0
93.07046	3833.8
93.75854	874.1
95.08605	3463.3
99.19584	904.0
105.07024	2745.0
107.08591	4718.3
109.10139	2976.1
116.5871	916.6
119.08588	4156.1
121.10119	5837.4
126.02196	10551.9
130.70895	910.8
131.08554	1424.9
133.10114	4151.4
135.11624	4600.0
136.06165	1306.5
138.05473	1216.4
140.33614	938.4
145.1011	2457.4
147.11703	4082.9
149.09592	1317.6
149.13271	2830.2
157.10167	1557.6
159.11707	3614.0
161.13203	5195.6
163.11182	1735.5
163.14763	1774.1
171.1165	1342.7
173.13235	3226.9
175.1476	4751.4
185.13254	2455.7
187.14839	2697.6
189.16383	2269.4
199.14853	2024.8
201.13124	1078.6
201.16362	11002.5
210.89375	1061.1
211.14865	1074.7
213.16475	1251.7
214.80276	994.2
215.1429	1885.7
215.17944	4457.7
217.15855	1219.5
227.1779	1044.1
232.88322	3031.2
281.22751	2262.2
283.2088	1563.9
283.24152	12307.8
288.12451	1349.9
302.63254	1278.3
307.23865	4627.7
325.25153	8083.7
450.27216	6903.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002N8
PEPMASS=450.266716
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9824; sirius atomic difference: 4C, -3H, 3N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002N8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002N8
SCANS=1330
ADDUCT=[M+H]+
EXACTMASS=449.259416170852
FORMULA=N/A
SPLASH=splash10-003r-2921000000-4ab5ba544d91e282e0bb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.27083	972.7
61.574	927.2
73.5246	937.3
79.05488	1577.0
81.07048	3729.2
82.30281	943.7
83.08652	939.2
93.07066	1621.1
95.08623	2158.1
98.36177	965.4
104.05299	2074.9
105.07054	1785.7
107.08569	3367.6
109.10147	1195.8
110.07201	1550.9
119.08617	1489.4
121.10162	3545.3
126.02229	4007.3
128.1922	863.2
131.08603	1056.9
133.10117	2604.1
135.03659	1680.9
135.11697	1922.1
140.04767	876.0
145.10162	1421.1
147.11699	2560.5
149.13208	1269.5
156.07729	1253.5
157.10004	1046.9
159.11702	1434.6
161.13298	3437.0
163.11156	1052.0
169.10393	935.7
173.13277	1435.4
175.14778	2753.9
187.14865	1097.3
189.16357	1482.4
199.14877	1357.7
201.16362	4690.4
213.16335	1067.2
215.17976	1501.1
283.24249	4578.1
288.1243	1118.7
289.1954	985.8
307.24234	2160.7
325.2522	3005.4
341.54688	1005.2
450.28079	1467.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002N9
PEPMASS=450.267075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9828) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002N9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002N9
SCANS=1331
ADDUCT=[M+H]+
EXACTMASS=449.2597750504
FORMULA=N/A
SPLASH=splash10-0fb9-2249100000-a9756d245cee35a840e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.33573	1179.0
77.76657	1515.6
126.02139	1747.2
133.10175	1323.1
201.1642	2061.7
283.241	1921.3
285.22638	1478.3
306.9415	1224.7
307.24066	1600.3
325.25378	2061.2
353.09445	1353.2
378.28735	1364.7
396.45648	1470.4
396.87689	1327.7
450.26263	2114.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NA
PEPMASS=450.267341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.983; sirius atomic difference: 2C, 1H, 1N, 1S; buddy atomic difference: 2C, 1H, 1N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NA
SCANS=1332
ADDUCT=[M+H]+
EXACTMASS=449.260040795477
FORMULA=N/A
SPLASH=splash10-01ta-1900100000-7a9d28fbd4fb2bfd3417
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05477	1011.6
56.34195	1032.8
60.11963	1119.5
66.83468	1139.6
69.08735	1161.3
70.06564	1358.6
72.08106	1137.1
78.03889	1216.8
79.81338	1393.4
80.08722	1363.1
81.07003	1833.3
82.92841	1105.9
86.09669	2349.8
88.76865	1163.8
91.05397	1715.4
93.0702	2242.8
95.08562	1799.9
107.08569	5067.1
108.34513	1327.3
109.10152	2463.2
119.08614	3035.5
121.10114	2521.5
126.02208	25990.4
129.50711	1256.8
133.10104	1842.9
135.11717	13477.9
147.117	18039.5
149.13277	11160.3
159.11702	1947.3
161.13289	26720.7
163.11151	1734.3
175.14804	2587.8
177.12747	5148.0
187.14857	2205.8
191.14525	1741.1
201.16487	2027.3
208.06447	4331.5
213.91211	1278.7
253.5148	1314.2
283.24179	3073.9
302.1416	1841.6
307.24451	2672.6
325.25226	7102.0
450.26767	16633.8
451.27194	2261.3
465.34067	1282.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NB
PEPMASS=450.267724
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9834; sirius atomic difference: 2C, 1H, 1N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NB
SCANS=1333
ADDUCT=[M+H]+
EXACTMASS=449.260423994692
FORMULA=N/A
SPLASH=splash10-0h0a-3921100000-1e3bbafc0f92ffa33662
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.04493	2862.2
67.0547	1481.8
67.94421	1128.1
69.07018	1843.7
70.0655	10356.2
70.11167	997.9
72.08125	2452.7
75.92098	1242.5
81.07011	5976.9
83.49103	1036.8
84.08099	1500.2
86.07236	1066.3
86.09663	17825.7
90.8051	1340.3
93.06994	5149.9
95.08561	2766.1
97.99392	1377.4
105.07018	4688.4
105.12022	1061.2
107.08556	5891.9
109.10132	2315.0
110.07166	2703.0
119.08566	2852.9
120.06579	1338.4
120.0812	1307.2
121.10157	6341.1
123.11728	1703.4
126.02225	23159.2
130.56485	1243.4
131.08226	1301.7
133.10136	6626.0
135.08047	1422.8
135.11696	19609.5
145.10149	2885.5
147.11703	19823.1
147.9646	1174.9
149.13263	12317.2
159.07715	1589.1
159.11691	4895.3
161.13258	28167.1
163.11218	2244.3
163.14902	2027.1
173.13196	2054.5
175.14818	4824.3
177.12804	7360.5
187.1483	3001.0
189.1646	1605.3
197.133	1526.7
199.14816	1937.8
201.16444	12450.6
208.06381	2830.3
215.14284	1979.0
215.17924	2405.7
227.17859	1674.0
229.19418	1376.2
233.2599	1353.8
243.17525	1983.6
277.34012	1411.6
283.24246	11444.4
288.12692	2826.3
300.12604	2195.9
302.14453	1923.5
307.24261	6523.1
325.25232	15716.0
326.25632	1360.2
372.38638	1360.0
450.26776	20766.3
451.27658	1883.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NC
PEPMASS=450.267333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.983) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NC
SCANS=1334
ADDUCT=[M+H]+
EXACTMASS=449.26003341091103
FORMULA=N/A
SPLASH=splash10-0fki-9711200000-3ffab5c6b8998b1c60ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.31275	1055.5
57.06201	985.2
57.88603	941.0
70.06544	5626.0
70.97054	1213.9
72.08089	2184.5
84.08065	1170.9
86.09657	7039.3
95.08546	1339.9
106.90131	1458.1
120.08068	1775.9
121.10112	1794.4
126.02202	3001.4
127.5202	1190.9
149.13274	1332.6
161.1326	4796.2
163.11224	1750.6
178.17653	1289.1
201.16391	2669.4
283.24133	1757.1
307.24014	1496.5
314.07626	1168.0
325.25317	2010.0
450.26907	5419.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ND
PEPMASS=450.267449
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9831; sirius atomic difference: 2C, -2H, 1F, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ND
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ND
SCANS=1335
ADDUCT=[M+H]+
EXACTMASS=449.26014938257504
FORMULA=N/A
SPLASH=splash10-0ufr-6954400000-8ba94b62f03f826b6814
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.14231	1465.1
68.49181	1256.2
81.07022	1471.3
84.78036	1239.5
86.08488	1112.1
95.08539	1362.5
107.08504	1480.2
116.56787	1154.1
126.02186	2720.4
135.11653	1366.9
161.13271	1752.2
173.16917	1244.0
175.14952	1539.0
201.16354	2847.2
283.24252	2234.2
294.18405	1339.7
307.24136	1511.8
322.82288	1542.8
325.25247	2647.5
450.26602	5561.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NE
PEPMASS=450.267596
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9833; sirius atomic difference: 2C, 1H, 1N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NE
SCANS=1336
ADDUCT=[M+H]+
EXACTMASS=449.260295622453
FORMULA=N/A
SPLASH=splash10-0h01-2921300000-dcced98137a61f614d96
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.52733	1013.7
67.67471	1071.0
74.4917	1256.6
81.07012	1354.1
85.15841	1243.2
92.18474	1125.6
93.07016	1309.4
95.08568	2080.1
96.51886	1132.6
110.93923	1144.7
112.1597	1238.6
119.08567	1362.9
121.10162	2531.7
126.02187	9776.6
127.17391	1132.3
133.10049	1146.8
135.11644	2351.7
147.11696	6719.8
149.13264	2047.5
161.13303	8663.7
163.11182	1863.8
170.31818	1104.1
173.00618	1298.6
175.14813	1851.1
177.12979	1366.2
182.9727	1387.7
201.16367	2034.3
234.18958	1361.0
256.45605	1492.6
263.02316	1275.3
283.2428	5804.3
307.24109	2975.4
310.20694	1267.7
325.25165	5855.4
450.26712	13678.8
465.46713	1361.5
474.62985	1340.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NF
PEPMASS=450.2677
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9834) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NF
SCANS=1337
ADDUCT=[M+H]+
EXACTMASS=449.260400483553
FORMULA=N/A
SPLASH=splash10-0fb9-0923100000-ad83c164d6ea2378d7d3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.1526	996.7
50.19618	998.8
95.08544	1839.3
107.08552	1178.9
108.83252	1086.4
119.08563	1556.3
121.10145	1493.6
126.02185	11672.6
129.06784	1191.1
131.08592	1340.0
135.117	5337.1
145.10135	1292.1
147.11702	2929.1
149.13304	1616.8
161.13281	9569.4
175.1487	2547.6
185.13272	1133.2
201.16388	5299.0
283.24295	6280.0
307.24274	2913.2
315.13516	1298.8
316.00757	1344.7
325.25287	10039.6
366.98444	1355.1
392.87186	1469.1
450.26633	9711.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NG
PEPMASS=450.2677
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9834) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NG
SCANS=1338
ADDUCT=[M+H]+
EXACTMASS=449.2604
FORMULA=N/A
SPLASH=splash10-0umr-3941100000-b8dc54de70f17775f38a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.08758	1079.5
52.86718	1158.0
55.05482	1874.6
60.24376	1156.5
67.05462	6346.9
69.03387	2580.6
69.07035	3519.6
70.06546	25917.2
71.04951	2071.2
71.06878	3053.5
72.08117	5829.3
78.42286	1212.1
79.0545	4495.0
81.03367	2733.2
81.06998	15656.7
83.0493	2674.7
83.08593	4855.5
84.08086	3646.8
85.02851	2002.6
86.09652	56624.5
87.09541	1434.8
87.09985	10801.3
91.05435	4959.2
93.07011	8972.3
95.04949	2157.4
95.08543	13497.7
97.06509	3027.1
99.08066	2012.8
101.02299	2730.8
104.05281	2526.8
105.06974	8182.7
107.04927	5305.2
107.08553	16426.5
109.06505	4597.5
109.10141	8058.7
110.07162	3664.0
111.08057	2396.8
115.03864	2567.6
117.06958	2351.3
119.08578	12327.9
120.08087	25610.1
120.08891	2281.6
120.27655	1270.0
121.06516	2171.2
121.08455	7472.2
121.10117	18716.7
123.04413	2358.5
123.0805	3615.4
123.11687	2751.4
126.02199	49747.2
129.05463	2195.0
129.06966	1810.7
130.06482	2810.1
131.08574	5114.9
132.08089	4100.5
132.10176	1596.0
133.06526	1867.9
133.10078	10101.8
135.04388	1735.0
135.08075	3450.2
135.11693	12616.4
137.09517	1450.3
140.07076	1385.0
143.08549	3445.4
143.11807	5453.1
144.12126	2798.5
145.06516	1956.1
145.10106	9158.6
146.09566	1621.2
147.08018	2470.7
147.11676	14068.0
149.06113	1558.4
149.09647	4205.0
149.13237	10257.6
149.35167	1545.1
151.11171	1479.4
155.0836	2128.8
157.10103	5186.0
159.09215	4731.0
159.11705	9473.0
161.09624	5087.1
161.13235	16507.4
163.11191	5826.8
163.14879	6549.7
166.08659	2681.2
167.08961	1575.7
169.10095	1435.3
170.06076	3011.1
171.11484	6023.6
172.11572	1818.8
173.09641	1781.2
173.13281	9440.6
175.11198	3345.0
175.14848	15952.9
177.10301	1946.8
177.1275	1791.3
178.08719	4102.5
183.11717	2012.5
185.13255	7536.4
187.1124	2418.2
187.14787	6914.1
188.07141	3153.2
189.12744	1923.6
189.16365	10445.9
197.13268	3603.1
199.1127	1833.9
199.14828	8038.3
201.12598	1739.6
201.16373	53862.5
203.14397	2280.2
203.1801	2482.7
205.09837	3356.5
211.14891	3826.0
213.16357	3680.6
215.14383	6509.1
215.17995	13681.9
219.14952	3556.1
225.16359	3577.1
227.17981	1704.8
229.15894	5373.3
241.19453	2014.4
243.17514	2438.0
248.09593	5978.5
251.18117	2965.0
263.13937	2670.4
264.14297	1920.2
267.21109	2843.1
269.18988	1587.8
274.11133	5966.9
279.16888	2651.0
280.17484	2771.2
281.22714	5569.9
283.242	44564.5
286.11151	2076.4
288.12805	6048.2
291.17072	3898.8
297.2594	2306.5
300.12711	2013.9
302.14838	2296.5
303.15582	3079.6
307.2421	18586.1
325.25238	38461.8
328.15619	1790.8
340.15933	2591.1
385.98444	1491.3
386.53122	1787.5
430.8382	1485.5
432.26074	2215.0
443.09198	1724.0
450.26859	58968.8
451.23312	2981.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NH
PEPMASS=450.267865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9836) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NH
SCANS=1339
ADDUCT=[M+H]+
EXACTMASS=449.260564869743
FORMULA=N/A
SPLASH=splash10-0ufr-1932200000-02b0438c672f32af8f64
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.55864	949.0
64.875	987.7
66.04081	1030.2
67.00156	989.7
81.07006	2769.8
85.36256	1087.4
93.06969	1662.6
94.15584	1440.1
95.08566	2315.0
98.98476	1186.6
104.41866	1206.0
105.07007	1378.9
107.08548	2701.0
109.10153	1776.4
112.79515	1131.7
119.08551	2134.8
121.10123	6162.7
126.02169	11057.8
126.43491	1207.4
133.10141	2472.4
135.11679	2645.1
145.10124	2912.2
147.11702	8151.0
149.13206	2227.2
150.86014	1272.4
151.07507	1738.1
157.10191	1197.8
159.11676	5444.0
161.13234	7597.9
163.11356	1421.1
173.13235	1518.6
175.14861	2651.9
185.13338	1261.5
187.14723	1733.7
189.164	1535.2
197.13008	1341.6
201.1642	9333.4
213.16325	1428.8
215.17992	6749.6
229.15804	1366.2
246.29761	1232.4
253.19633	1906.3
283.24207	11641.8
307.24225	6447.0
325.25357	10432.9
402.86081	1326.0
426.34872	1267.8
431.31912	1370.8
450.26596	14731.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NI
PEPMASS=450.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9857; sirius atomic difference: 2C, 1H, 1N, 1S); spectral match to CCMSLIB00005465553, "2-((3R)-3-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NI
SCANS=1340
ADDUCT=[M+H]+
EXACTMASS=449.2627
FORMULA=N/A
SPLASH=splash10-0ufr-1931100000-ee190ace26b69ab731c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05464	1556.9
60.08116	1098.9
67.05469	2271.7
70.06554	1416.3
76.03958	7174.8
79.0547	1506.9
81.07021	12576.8
83.08572	2590.4
84.08115	1375.0
85.06474	1309.9
86.09647	3185.2
86.51518	1338.8
91.0544	1397.0
93.0698	7168.5
95.0855	13359.9
96.38923	1178.7
105.07	5359.3
107.08545	15798.4
109.10145	11296.3
111.08088	1633.6
119.0862	9816.1
120.44237	1125.8
121.1014	18766.1
122.02718	1875.6
123.0802	1899.0
123.11678	2285.8
126.02206	48116.6
127.3252	1266.3
127.6964	1277.5
127.76493	1412.9
133.10162	13707.6
134.10501	1321.7
135.117	13789.5
136.83476	1196.1
139.11215	2817.1
141.28737	1297.1
145.10101	10172.7
147.11653	15382.6
148.00372	1605.4
149.09735	3546.9
149.13271	8477.6
151.07564	46297.8
157.10201	3241.8
159.1169	11176.6
161.13278	21401.9
163.11179	5378.1
163.14809	2625.6
171.11636	2602.8
173.11819	2430.7
173.13258	8832.1
175.14845	14632.0
177.12709	2103.2
181.14337	1433.4
183.11632	1482.7
185.13226	5322.0
187.1483	9326.5
189.16376	6827.6
197.13216	2485.9
199.1483	6132.1
201.16388	47467.8
202.16827	2153.8
203.18015	2684.8
211.15044	1769.5
213.16397	2356.7
215.1438	6478.1
215.17979	14231.0
217.15837	1684.0
217.29947	1296.8
225.16389	2169.0
227.18027	1312.4
229.15921	2988.9
243.17422	2283.9
248.09557	6994.8
251.17976	1751.1
255.21162	1753.3
274.11099	5615.2
281.22668	2635.9
283.24197	37446.6
286.11148	2376.9
288.12646	2489.9
294.5618	1269.8
297.25656	2810.4
300.1268	2484.2
302.14069	2592.6
307.2424	19565.2
308.24597	1523.3
325.25305	43601.3
326.25772	3113.5
346.80829	1598.9
354.16675	1353.5
431.30215	1867.2
450.26913	56566.6
451.27496	6231.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NJ
PEPMASS=450.268227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9839; sirius atomic difference: 2C, 1H, 1N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NJ
SCANS=1341
ADDUCT=[M+H]+
EXACTMASS=449.260926614862
FORMULA=N/A
SPLASH=splash10-0ufr-2941100000-7470aae5e08d27116cad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.47	1036.9
56.02215	1110.4
69.07018	1287.6
70.06543	2361.1
76.0395	1163.9
76.71647	1094.5
81.07003	6321.8
83.08561	1513.0
86.09672	1447.6
86.68696	1122.0
93.07001	2536.5
95.04909	1343.6
95.08563	6762.5
96.40797	1283.7
105.07027	3021.6
107.08586	2997.2
109.10146	4935.7
119.08596	4386.8
121.10126	6875.1
122.02706	3005.4
123.31777	1245.9
126.02193	17709.5
133.10139	6518.1
135.11713	7068.7
145.1013	2946.0
147.11696	5926.5
148.0042	14526.1
149.0961	1349.7
149.13257	2477.3
154.15257	1432.9
157.10167	1775.6
159.11705	2615.1
161.13264	6702.8
163.1124	1679.0
173.13199	2751.6
175.14821	6681.6
185.13226	2256.5
187.14775	4581.9
197.13235	2003.6
199.14818	1861.5
201.16393	19299.9
211.13307	7269.9
213.16536	1493.1
215.18008	5072.7
229.15927	2660.6
231.14459	1255.8
242.96251	1199.8
248.09384	1996.9
283.24158	18506.9
293.211	4943.9
307.24283	7619.7
325.25296	13791.1
347.65625	1408.8
393.71585	1653.6
450.1965	2254.5
450.26794	21472.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NK
PEPMASS=450.268666
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9844) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NK
SCANS=1342
ADDUCT=[M+H]+
EXACTMASS=449.261366209242
FORMULA=N/A
SPLASH=splash10-0ufr-4952300000-061a48cb3920c8647341
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.76256	1010.7
57.13858	1010.9
57.90602	1210.1
58.30764	987.9
69.84416	973.5
70.22438	1073.0
72.08127	1540.4
79.29507	1010.7
81.07015	2689.0
86.09646	1883.9
93.07012	1469.0
95.0859	1973.4
107.08572	1759.3
119.08567	1482.5
121.10188	1565.1
126.02261	10009.2
133.10188	1837.2
135.11737	1815.2
143.08658	1332.7
145.10201	1344.1
147.11667	2455.1
148.00417	4820.4
159.11693	1432.2
161.13268	1514.0
175.14922	1995.7
201.16527	8969.1
215.18044	2127.7
227.47121	1367.5
283.24237	6621.3
307.24261	2560.8
325.2532	8118.4
431.38058	1931.3
450.2674	7984.5
451.27289	2320.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NL
PEPMASS=450.268897
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9846) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NL
SCANS=1343
ADDUCT=[M+H]+
EXACTMASS=449.261596677811
FORMULA=N/A
SPLASH=splash10-0uni-5931100000-21e5fd2b024fdf52c6e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.30303	968.0
66.47096	1081.0
67.05463	1526.4
69.44374	1105.8
70.06541	7252.2
72.08143	2438.0
74.05979	1221.7
81.07034	1865.2
84.0808	1584.7
86.09673	16677.5
93.07035	1807.7
95.08597	2090.5
105.07007	1827.2
107.08549	2277.7
109.10155	2385.6
110.07162	2060.3
119.08582	2187.9
120.08102	5997.4
121.10128	2373.2
126.02208	9173.1
129.10274	2391.5
135.11726	5852.0
138.29427	1447.2
145.10144	1575.7
147.11685	7527.7
149.13275	5173.9
159.11667	2093.4
161.13289	5918.8
175.14905	1400.9
189.16449	1612.6
201.1642	8431.3
254.07642	1485.8
283.242	10847.9
288.12598	2062.6
297.26068	1318.1
307.24255	4836.4
325.25394	6328.6
450.26782	8852.5
473.21127	1392.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NM
PEPMASS=450.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9857) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NM
SCANS=1344
ADDUCT=[M+H]+
EXACTMASS=449.2627
FORMULA=N/A
SPLASH=splash10-01ta-2901100000-deeeb4c4e45dab155e5a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.43027	1134.8
53.45683	982.1
63.72902	1028.3
67.05431	1894.8
74.60442	1082.9
76.19286	1082.1
93.0704	1622.3
95.08555	1572.9
119.08562	1674.9
121.10131	2476.2
126.02152	10366.9
133.10144	1952.9
135.11676	4656.6
147.11649	7107.0
149.13269	2793.8
161.13231	9454.1
161.94379	1294.9
175.14853	1467.9
177.12773	1429.9
211.14775	1471.8
283.2413	2246.1
307.24109	1810.1
325.25259	6233.7
350.62878	1377.0
450.26855	8146.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NN
PEPMASS=450.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9857; sirius atomic difference: 2C, 1H, 1N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NN
SCANS=1345
ADDUCT=[M+H]+
EXACTMASS=449.2627
FORMULA=N/A
SPLASH=splash10-01rb-2900000000-4a402d1db8749743387e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
62.36518	1173.8
65.77226	1112.5
69.78278	1274.4
70.00858	1090.2
70.06545	3003.2
70.79073	1036.2
72.08109	1766.5
73.99368	1056.1
75.91004	1228.1
79.05464	1144.2
81.07014	1720.9
83.08565	1205.6
84.08089	2131.2
86.09657	12339.0
93.06982	2857.6
95.08571	1671.6
105.07014	1680.7
107.08547	5300.6
109.10132	4482.6
109.1079	1283.2
109.35663	1174.2
110.07107	2362.1
116.07034	1379.7
119.08582	2986.9
120.0806	2539.5
121.10153	2475.0
123.42913	1207.8
126.02206	13594.9
131.08543	1402.0
133.10132	5062.7
135.11691	13197.3
145.10072	1354.9
147.11685	22498.6
149.13297	9648.1
159.1165	1755.0
161.13275	26368.0
163.11172	1673.8
173.13246	1729.4
175.14821	2493.8
177.12784	7878.7
187.14799	1975.2
201.16344	2111.2
208.06409	6722.7
283.24289	2100.7
302.14062	2199.4
307.24136	1796.9
325.25314	7593.1
450.2674	13001.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NO
PEPMASS=450.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9857) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NO
SCANS=1346
ADDUCT=[M+H]+
EXACTMASS=449.2627
FORMULA=N/A
SPLASH=splash10-0ufr-3922200000-2b37935cd92e29f0a6ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.85274	1107.5
67.75371	1112.0
68.42638	1079.8
69.06963	1241.1
69.61954	1159.2
70.06569	1194.3
72.08134	1418.8
84.08098	1383.6
86.09654	6700.8
95.08569	2776.2
105.07025	1499.8
109.10149	1786.8
120.08068	1484.3
123.73289	1282.5
125.72041	1336.2
126.02246	8880.6
133.10168	2049.4
135.11691	1952.8
147.11734	2316.2
149.13229	1826.3
151.07565	5465.5
153.32391	1298.1
159.11707	5077.5
161.13255	2088.0
173.13257	1663.2
175.14787	1819.3
176.42781	1227.2
199.14812	1715.8
201.16388	7942.0
283.24182	2241.5
307.24072	1858.5
325.25174	7876.8
332.7876	1295.3
400.60309	1377.9
434.92026	1383.2
450.26907	8440.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NP
PEPMASS=450.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 70.9857) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NP
SCANS=1347
ADDUCT=[M+H]+
EXACTMASS=449.2627
FORMULA=N/A
SPLASH=splash10-0ufr-3922200000-512c3e728732bf699f2c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.63132	927.2
63.88919	1080.1
70.0226	999.9
70.06544	1431.9
72.08124	1233.8
78.26862	995.7
86.0966	6818.1
93.07043	1686.3
95.08559	2415.3
105.06934	1210.7
106.33771	1184.2
107.08549	5297.8
109.10103	2059.0
120.08118	1413.7
121.10121	2567.3
126.02229	8367.5
133.10121	1874.7
135.11673	2313.5
145.10149	1653.2
147.1174	1758.8
151.07501	1998.2
152.87415	1205.1
159.11722	2132.1
161.13261	3092.6
173.13235	2311.6
175.14743	1625.7
185.13297	1305.2
185.28323	1197.7
201.16396	5844.4
215.17899	2044.4
283.24164	3010.3
307.24292	1818.9
325.25232	6745.6
390.65878	1496.9
450.26727	10071.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NQ
PEPMASS=450.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 71.0057; sirius atomic difference: 2C, 1H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NQ
SCANS=1348
ADDUCT=[M+H]+
EXACTMASS=449.2827
FORMULA=N/A
SPLASH=splash10-0udi-1910200000-b3c9d434820be1970aa5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.67322	984.2
56.04955	1204.4
60.08127	6334.3
69.15242	1241.3
70.06575	1370.7
72.99827	1200.2
81.06997	1971.4
85.02858	3003.5
86.09666	2530.3
92.76772	1342.6
95.0857	5999.0
97.06464	1455.7
107.08599	1760.0
109.10151	1585.3
121.10164	2051.0
123.11671	1382.2
126.02227	10784.1
135.11696	2776.9
144.10301	1573.9
145.10141	2039.5
147.11636	2079.3
148.00345	1937.6
151.07562	99863.2
152.07903	1402.1
159.11726	2338.8
161.13275	1534.6
175.14859	2835.2
176.20436	1488.2
201.16344	6140.6
215.14406	1511.5
215.18018	1332.7
253.14325	5241.6
271.20428	1375.0
283.24194	6466.3
307.24133	2678.9
325.25311	9351.5
450.28513	37465.0
451.28281	2937.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NR
PEPMASS=450.294903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 71.0106; sirius atomic difference: 1C, 1H, 3N, 1O; buddy atomic difference: 1C, 1H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NR
SCANS=1349
ADDUCT=[M+H]+
EXACTMASS=449.287602673643
FORMULA=N/A
SPLASH=splash10-0fkc-1529300000-10eaaa612236971b5878
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.03102	3478.0
50.03337	10887.1
55.05486	2441.9
64.80941	1477.4
67.05473	3409.5
68.34583	1385.6
69.07069	1784.7
70.06563	10195.1
72.08162	1422.5
73.02879	3525.0
74.02428	29515.5
77.81341	1489.5
79.0552	2544.2
80.05522	1769.3
81.07024	22634.0
83.06042	3888.4
83.08627	3565.3
84.08131	2023.0
86.09698	2017.2
87.04423	7105.2
89.06034	29503.3
93.07043	8414.9
93.17952	1794.3
95.06036	9092.9
95.08581	21326.6
97.0649	2961.4
97.10119	2286.0
99.08112	2751.0
102.06815	3471.5
105.06966	8210.5
107.08589	20544.8
108.04238	2292.3
109.10151	17029.1
110.07171	51629.4
111.0731	2066.2
111.08087	2580.6
112.08691	12118.4
113.78635	1713.9
114.05505	9535.1
116.07059	21454.6
117.07576	1674.9
119.08582	11370.0
120.08073	23693.2
121.1017	19629.3
123.11596	8243.2
124.11966	1928.7
126.02189	53169.7
128.06985	1815.7
131.08566	3045.8
133.0854	17115.8
133.10068	12242.3
135.08054	2075.9
135.11644	20208.9
136.0611	63602.4
136.07315	1936.2
136.11984	2761.7
139.1129	1870.2
145.10086	7649.5
147.11717	15640.9
149.09708	3012.1
149.13167	19810.4
150.13498	3757.6
154.08626	6479.0
156.0661	2076.9
156.07707	81737.6
159.11681	11430.0
161.09576	3519.1
161.13261	28793.1
162.13631	4272.5
163.11186	3857.5
163.14728	18018.4
164.15016	2212.7
168.10161	1998.6
169.10239	1717.9
173.13144	10796.0
175.11218	2712.7
175.1474	39460.5
176.15192	4046.9
177.12712	3191.1
177.16515	2207.2
184.00383	2284.9
185.13344	10057.9
186.01814	3771.6
187.14717	13594.2
189.16313	15716.9
193.12112	2499.4
196.13133	2199.6
197.13551	2163.4
198.02051	7792.9
199.14848	7241.6
201.1628	70724.6
203.18015	6645.6
209.1337	1857.6
210.14992	2786.3
211.15028	6871.1
213.16368	8996.8
215.1432	9594.3
215.17918	20015.5
215.89037	1723.7
217.15948	6074.2
217.19591	2630.7
219.17656	1978.6
222.14845	2001.6
223.15042	2183.4
225.16199	3698.6
226.16507	2080.6
227.17813	2103.8
229.159	3237.5
231.06255	7993.1
231.17584	2141.0
243.17442	6700.3
243.21039	2615.7
248.09589	9034.3
253.19501	2351.1
266.18427	28178.4
267.21292	2778.0
274.11597	16892.6
281.22546	3763.8
283.2402	64123.8
284.24634	9599.0
285.25806	4044.3
286.26135	7981.0
288.12619	11660.5
290.21078	7833.4
291.2121	3125.9
297.25735	3772.4
299.27502	2868.0
300.27924	8435.6
302.25302	2057.1
302.88193	1837.9
307.24307	28872.4
309.25485	2408.8
310.25858	12238.9
313.21765	2228.6
325.25113	63120.7
326.28848	3701.2
327.28577	11060.7
337.21527	2256.5
337.25052	1958.1
344.29004	3957.8
345.24326	1961.2
345.298	8565.7
356.26266	6584.1
362.30133	8564.9
363.10712	3387.0
363.31006	11699.6
372.28775	199011.2
373.29114	467371.0
373.34573	2568.6
374.29855	5848.6
378.28601	3188.1
386.28168	2666.5
388.29117	2084.6
389.27994	3571.2
390.30188	107522.3
391.3056	256085.9
392.30591	3635.7
394.08804	2398.1
404.29111	88361.6
405.27979	3369.1
406.16333	3404.9
406.30429	14108.2
409.31012	3273.5
432.27911	7224.1
450.30127	313183.1
451.21869	13837.3
451.30161	14624.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NS
PEPMASS=450.295394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 71.0111; sirius atomic difference: 1C, 1H, 3N, 1O; buddy atomic difference: 1C, 1H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NS
SCANS=1350
ADDUCT=[M+H]+
EXACTMASS=449.288094146397
FORMULA=N/A
SPLASH=splash10-0ik9-2900300000-95522f3fc6d7d97cbad8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
63.1913	843.2
67.05512	2032.4
69.07066	1944.3
79.0547	1990.9
79.46706	1189.7
81.07059	4204.0
83.06091	3563.1
83.08619	1510.0
84.08175	1241.9
86.09673	1039.0
93.04542	1265.3
93.07043	3525.0
95.06074	8221.4
95.08597	4117.5
105.07044	2893.1
107.08587	3533.0
109.10143	1690.4
110.07162	52253.3
112.08708	2588.3
119.08597	3258.3
121.10139	3520.9
126.02222	9648.9
131.08485	1172.4
133.10135	2243.8
135.11691	4262.1
147.11678	5164.1
147.44653	885.6
149.1328	2787.7
156.07681	17932.4
159.11754	1386.9
161.13196	4388.9
163.11247	1052.2
173.13338	1578.0
175.14818	2122.6
177.12779	1887.5
183.80197	862.9
187.14795	1327.9
189.16418	1742.4
201.16444	2237.3
213.16325	1188.2
215.14398	998.4
215.17972	1712.5
281.22543	1246.2
283.24274	3479.2
307.24084	2145.8
312.59378	986.4
324.29337	1026.1
325.25214	3007.6
326.16251	1151.7
404.28964	12527.9
406.30414	1325.0
450.29666	30212.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NT
PEPMASS=450.309418
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 71.0251; sirius atomic difference: 5C, 1H, 3N, -2O; buddy atomic difference: 5C, 1H, 3N, -2O); spectral match to CCMSLIB00012306036, glycodeoxycholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NT
SCANS=1351
ADDUCT=[M+H]+
EXACTMASS=449.302117724609
FORMULA=N/A
SPLASH=splash10-0ke9-1941000000-5959a6a72b6ebbb436f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.05935	978.6
53.32348	1154.1
53.39459	984.5
55.05495	1901.0
67.05489	8219.8
68.87369	1176.6
69.03403	2042.0
69.07044	3625.9
69.95856	1079.7
71.37237	924.0
79.05486	8702.3
81.07046	22590.4
83.08611	7663.3
91.05476	6968.1
93.07039	22879.0
95.04923	1573.3
95.08603	27037.7
97.06498	1489.0
97.10148	2536.9
105.07021	25358.8
107.08588	38694.0
108.01144	2657.0
109.06525	1173.7
109.09379	2001.3
109.10154	24198.2
111.08054	5701.9
117.07019	2513.4
119.08577	28979.7
121.10133	36735.9
123.08058	4897.6
123.11707	5993.8
126.02204	84143.2
131.08551	11799.5
133.10117	27527.8
133.1097	720.6
135.08015	3457.1
135.11678	33187.8
137.09619	2505.4
137.13226	1981.6
138.05447	2028.5
143.08534	4488.3
145.10106	21216.7
147.11681	34684.5
149.09586	4669.5
149.13245	22183.2
155.08554	5237.5
157.10077	10662.1
159.11678	25744.2
161.09616	3535.4
161.13239	30201.6
163.11176	8797.9
163.14769	7971.0
169.10121	4064.9
171.11668	14865.1
173.09654	1909.2
173.13251	34674.3
175.11195	4400.7
175.14796	24460.0
177.12769	5334.6
177.16405	2461.6
183.11656	3594.4
185.13243	13759.6
187.14809	27552.7
189.12791	5328.1
189.16341	13717.4
190.12241	1887.7
191.14287	3883.6
197.1324	13210.3
199.14825	16976.6
201.12918	2367.1
201.16359	38484.5
203.14302	6026.8
203.17935	4398.5
211.14783	12394.1
213.16335	12032.8
213.29582	1194.2
215.14349	21871.1
215.17921	32732.2
217.15846	8793.0
217.19475	1978.2
223.14816	1536.6
225.16335	10673.9
227.17993	7519.7
229.15846	14536.2
229.1958	2798.6
231.17392	5740.1
237.16345	3259.6
239.17917	3679.5
241.19389	3014.5
243.17398	7386.8
248.09503	3226.4
251.17871	7109.5
255.20947	2301.9
257.18979	1365.0
260.09457	1725.9
265.19504	3126.1
267.21042	3187.7
269.18985	2881.3
274.11118	2445.7
279.21191	1951.9
281.22653	16566.6
283.2417	80038.1
288.12613	5480.3
297.25784	5270.1
300.12607	1649.5
302.14099	1604.6
303.46329	1136.1
307.2417	42639.2
314.14206	2840.7
325.25229	61851.3
340.16006	3111.5
342.17133	2676.9
354.17294	2016.1
368.18903	1555.7
368.25879	1295.7
432.25592	2623.9
450.24805	2947.9
450.31607	60221.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NU
PEPMASS=450.3217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 71.0374; sirius atomic difference: 4C, 1H, 5N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NU
SCANS=1352
ADDUCT=[M+H]+
EXACTMASS=449.3144
FORMULA=N/A
SPLASH=splash10-0fb9-1962100000-83ac89ece053ef76d314
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus Orbitrap
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06995	707.5
71.08532	381.8
74.09625	839.8
81.0697	1988.4
83.08535	986.5
85.10085	348.4
87.04393	633.3
89.05939	780.0
93.06972	1296.4
95.08535	1980.1
100.11188	2420.7
107.08547	2437.2
109.10109	1755.7
119.08534	1356.3
121.10108	3149.5
124.07556	1034.6
126.02174	10458.6
133.10085	1646.6
135.11644	2866.6
137.09637	360.7
145.10068	1125.4
147.11644	3105.1
149.132	2516.2
159.11607	1659.8
161.1321	5096.9
163.11133	1413.5
173.13196	968.3
175.14769	3840.6
187.14812	1693.5
189.16339	1936.8
199.14745	1485.4
201.16342	9306.9
203.17955	600.3
211.14828	1100.3
215.17868	2820.4
229.15875	1373.8
243.17421	1344.8
248.09445	1414.2
251.17882	655.4
262.11005	655.3
272.20822	1924.6
283.24136	11293.9
288.12592	1769.2
290.21841	359.8
297.25757	1141.7
307.24121	5267.7
325.25189	10943.8
340.15723	705.7
354.17245	286.0
404.23212	846.9
432.25784	691.4
450.26688	5480.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NV
PEPMASS=450.322479
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 71.0382; sirius atomic difference: 3C, 5H, 1N, 1O); spectral match to CCMSLIB00005435510, glycochenodeoxycholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NV
SCANS=1353
ADDUCT=[M+H]+
EXACTMASS=449.315179408063
FORMULA=N/A
SPLASH=splash10-03di-2874900000-4a14610d3e03e84fa3ab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.02803	2417.9
65.41328	3136.1
67.05445	5299.2
69.07021	3088.0
76.03947	91599.1
81.06995	25163.9
83.08573	4369.9
85.06482	12961.5
93.07001	16431.3
95.08536	21919.5
102.10545	2603.5
103.57123	3578.7
105.07021	10731.1
107.08586	31230.6
109.10124	16338.2
111.08109	3006.1
119.08584	18783.5
121.10149	31556.5
125.09659	2893.6
126.02246	29354.4
131.08504	4640.0
133.10149	22704.4
135.11729	31958.2
137.0963	5186.1
145.10139	15999.5
147.11732	27905.4
149.09627	6449.8
149.13321	27107.2
157.10118	3384.6
158.08168	43626.9
159.11673	20139.6
161.13255	37202.1
163.11192	16989.1
163.14845	16248.4
170.11066	2891.6
171.11693	4525.2
172.09692	4086.4
173.13295	18152.9
175.112	3692.8
175.14848	36046.5
177.12767	17210.0
177.16451	3233.6
183.11746	2989.0
184.09698	3609.2
185.1329	12985.0
187.11166	2836.9
187.1485	17733.6
189.12874	5713.7
189.16455	29747.3
191.14333	4196.5
196.74677	18836.4
197.1322	4969.8
198.11339	3600.0
199.14868	12833.7
201.16432	78088.5
201.18529	3196.5
202.65887	3099.8
203.14392	13382.2
203.1803	15984.7
204.17888	2883.5
211.14891	23002.6
212.12852	4624.3
213.16417	14364.8
215.14435	3413.6
215.18021	59121.7
217.1599	13634.2
217.1954	5177.3
225.16449	15910.6
226.1433	4556.4
227.18019	16198.9
229.15958	30661.8
229.19521	17944.6
231.17583	10985.9
238.14415	6408.1
239.17973	14708.3
241.19678	11106.4
243.17493	15986.8
243.21278	9379.1
248.09656	3061.6
250.14539	3643.7
252.15999	19563.4
253.19469	2908.0
255.21117	2916.1
257.1907	11994.1
264.15698	3884.6
266.17636	5789.0
274.10846	3023.0
278.17578	6559.0
281.22595	4970.6
283.21124	3355.3
283.24323	31702.1
292.19147	11438.6
297.22189	6120.6
297.25687	6464.4
304.18832	6551.3
307.24353	13986.1
318.20633	4214.2
321.25827	90697.3
325.25323	37015.2
332.22189	5107.9
339.26923	134504.5
357.27866	3144.2
414.30118	531492.1
432.31149	26850.5
450.26718	85587.0
469.07736	2734.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NW
PEPMASS=450.357633
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 71.0733; sirius atomic difference: 4C, 9H, 1N; buddy atomic difference: 4C, 9H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NW
SCANS=1354
ADDUCT=[M+H]+
EXACTMASS=449.350333389482
FORMULA=N/A
SPLASH=splash10-0a4j-2930000000-63c5d6a041bb19ed40c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03952	6042.3
53.67673	4944.7
54.82529	5352.1
55.01867	6219.5
55.05495	67160.3
55.97281	5726.8
57.07058	15012.9
57.46355	5318.4
65.03918	5886.4
67.05487	126480.9
69.03412	281612.2
69.07053	104165.8
71.04983	39862.2
71.08611	7221.0
76.03997	28926.7
77.03899	6396.3
79.0548	100212.5
81.07042	302820.6
83.04969	14906.9
83.08596	90672.0
85.06525	20599.3
86.09689	27101.0
91.05459	76701.0
92.54434	6007.0
93.07032	214731.4
93.07633	10880.4
95.04952	16294.9
95.08595	340248.0
97.06521	139716.9
97.10157	34089.2
99.08072	20932.9
103.13624	4936.1
105.07017	274894.2
107.08582	504388.2
109.0651	36116.2
109.10144	328361.6
111.08036	32736.9
111.11724	5542.5
117.07003	46521.3
119.08566	301784.0
121.06487	10639.7
121.1013	248128.7
123.08065	36972.7
123.1169	86602.7
124.99984	19061.9
125.09617	435260.5
126.022	8073.7
127.11183	74542.2
128.06223	7434.0
129.07007	23841.4
129.68314	5521.2
131.08556	154309.8
133.10112	286913.4
135.08055	16845.9
135.11674	166330.5
137.09601	15783.6
137.1326	17960.6
139.11227	6836.3
141.06935	6166.7
143.08546	125815.6
145.10106	360248.8
147.04428	6269.4
147.07988	9013.1
147.1167	404192.3
149.09616	10668.8
149.13229	112374.6
151.11168	45244.6
153.12799	6474.9
155.08516	42612.3
157.101	222865.4
159.11668	377776.9
161.09644	7464.1
161.13228	263443.4
163.11153	16320.8
163.14763	49757.4
165.12682	24919.7
169.1012	109497.5
170.10825	9405.7
171.11668	208695.2
173.13231	196098.1
175.11183	7825.4
175.14799	93360.5
177.12756	25979.0
177.16255	11948.2
179.14363	8356.2
181.10088	24961.6
182.10916	6972.5
183.11674	150987.5
184.07304	34393.1
184.1235	6565.2
185.13231	283797.2
187.1479	182190.3
189.12697	15687.0
189.16348	48687.8
195.11679	80795.8
196.12354	8997.8
197.13231	134893.8
199.14801	258355.4
201.16368	187477.4
203.14288	10595.5
203.17981	12543.4
207.11627	9850.9
209.13228	104919.9
210.14015	13479.3
211.1478	156546.2
213.16353	355534.1
214.17096	7135.6
215.17917	87694.2
217.15845	17250.6
221.1322	8599.2
223.1478	71695.1
225.1635	98368.7
227.14497	9083.7
227.17909	152273.5
229.15958	7033.2
229.1951	17653.6
231.17419	34657.8
235.14798	12920.2
235.56859	5891.1
236.15535	10047.3
237.16371	46008.5
237.65079	5320.0
239.1794	89338.7
239.20126	9653.2
241.19489	64562.5
243.17462	10163.7
243.21185	9877.9
245.19008	13982.7
249.16408	23279.2
251.17905	156610.7
252.1875	18252.3
253.16803	9003.1
253.19479	188141.6
254.20216	26709.7
255.21028	68476.0
257.18939	8715.4
263.18002	30709.6
265.19498	42607.2
266.20395	6772.1
267.21024	56822.3
269.19162	28753.3
269.22382	28934.8
271.20502	31516.1
277.19559	22323.1
279.20984	89484.3
280.18954	6618.6
280.21829	27625.1
281.22604	52966.7
283.20569	15401.4
283.24173	28821.9
285.22134	18797.8
291.21066	24061.0
293.22586	126922.6
295.24161	282914.5
297.2211	23504.2
298.22928	6731.9
305.22565	49611.2
307.2421	13770.9
309.2576	6640.8
311.2363	45958.4
313.25296	21435.0
318.23288	7085.7
319.24133	33018.5
321.25769	18568.9
323.23669	19297.3
325.25272	12908.0
333.25711	8802.7
336.24442	18857.9
337.2515	10451.1
339.27039	7509.2
351.26913	7082.0
361.28894	109412.5
379.29913	196590.6
397.3107	17356.2
450.41321	6713.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NX
PEPMASS=450.357758
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 71.0735; sirius atomic difference: -1C, 9H, 3N, 2O; buddy atomic difference: 4C, 9H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NX
SCANS=1355
ADDUCT=[M+H]+
EXACTMASS=449.35045757
FORMULA=N/A
SPLASH=splash10-000t-1942000000-42a7132b269a6cd02f95
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.04521	244.0
71.11728	168.0
71.24139	352.0
71.93266	308.0
73.78896	216.0
74.21819	216.0
74.40669	240.0
76.225	100.0
77.0429	180.0
77.16159	312.0
77.42549	196.0
78.13026	192.0
78.66886	236.0
79.05547	272.0
80.06081	580.0
80.18893	252.0
80.46687	160.0
80.70957	140.0
81.00988	268.0
81.07122	1932.0
82.02753	276.0
82.0713	656.0
82.18785	136.0
83.04792	268.0
83.08848	420.0
83.56139	128.0
83.94707	192.0
84.8767	172.0
85.06364	3428.0
85.20117	216.0
85.27458	384.0
85.54097	216.0
86.13216	204.0
86.8958	128.0
89.1637	176.0
91.05362	1732.0
91.3411	176.0
92.05304	272.0
92.09119	244.0
92.94013	184.0
93.06972	5144.0
93.94706	144.0
94.07427	308.0
95.08512	4412.0
96.36513	228.0
97.06441	676.0
97.10027	276.0
98.10382	212.0
99.08084	484.0
103.54865	236.0
103.6316	176.0
103.65993	140.0
104.82085	212.0
105.04015	204.0
105.06861	2328.0
105.79596	96.0
105.99848	152.0
107.08566	4156.0
108.08572	372.0
109.06647	976.0
109.09911	2568.0
110.10208	164.0
111.0816	1740.0
111.11586	480.0
111.42011	236.0
112.07996	204.0
112.42326	180.0
113.06282	240.0
113.22141	192.0
113.44997	128.0
114.00539	304.0
114.8496	268.0
115.02222	124.0
115.07339	216.0
117.06943	236.0
117.09093	284.0
118.15382	252.0
119.08739	2104.0
119.93232	252.0
120.66055	104.0
121.04079	200.0
121.0561	268.0
121.09978	3472.0
121.43259	156.0
123.07888	180.0
123.11665	2368.0
123.6441	84.0
123.92278	156.0
124.12202	156.0
124.94282	144.0
125.09727	200.0
125.19626	80.0
125.29637	220.0
126.66187	164.0
126.7469	196.0
127.06714	132.0
128.05276	204.0
128.45799	160.0
129.90627	172.0
131.05298	176.0
131.0858	852.0
133.09982	4432.0
133.12097	1392.0
133.56821	164.0
134.10103	840.0
134.8071	272.0
135.08176	1264.0
135.11423	4928.0
135.13835	580.0
135.2298	132.0
135.59299	132.0
136.06561	212.0
136.12656	912.0
136.30455	208.0
136.43456	340.0
137.03627	160.0
137.0878	92.0
137.1304	920.0
137.89197	232.0
138.77107	240.0
139.11317	308.0
139.40642	140.0
140.00557	116.0
140.08086	184.0
140.11615	208.0
140.6013	284.0
140.65317	196.0
142.33391	116.0
143.05629	156.0
143.08595	1612.0
144.09756	348.0
144.74222	92.0
145.10043	4768.0
146.10524	356.0
147.07132	340.0
147.11821	5116.0
147.67468	164.0
148.1223	472.0
148.26714	196.0
149.09659	812.0
149.1315	4516.0
149.29036	88.0
149.56738	72.0
149.82277	168.0
150.20259	208.0
151.08179	496.0
151.11197	1116.0
151.14799	508.0
151.2178	100.0
152.11136	224.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NY
PEPMASS=450.357971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 71.0737; sirius atomic difference: 4C, 9H, 1N; buddy atomic difference: 4C, 9H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NY
SCANS=1356
ADDUCT=[M+H]+
EXACTMASS=449.35067119
FORMULA=N/A
SPLASH=splash10-0bu3-1952000000-d902bc6b5d655896b716
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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807.69464	104.0
821.35046	80.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002NZ
PEPMASS=451.305817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 72.0215; sirius atomic difference: 3C, 4H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002NZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002NZ
SCANS=1357
ADDUCT=[M+H]+
EXACTMASS=450.29851665039104
FORMULA=N/A
SPLASH=splash10-055f-3931100000-b540a4072bcbc7a5c0ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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391.28467	4440.6
397.24023	4459.4
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415.24588	7185.0
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433.25928	5313.7
433.29544	35636.7
433.33121	27153.9
449.34964	2746.0
451.26657	57006.6
451.30579	31202.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002O0
PEPMASS=451.340683
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 72.0564; buddy atomic difference: 4C, 8H, 1O); spectral match to CCMSLIB00005465499, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002O0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002O0
SCANS=1358
ADDUCT=[M+H]+
EXACTMASS=450.333383285467
FORMULA=N/A
SPLASH=splash10-0a6s-2955200000-6846cd9595eec20e9a60
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05501	6286.6
57.07081	2549.9
59.04971	865.9
67.05474	7335.5
69.03419	2916.3
69.07055	8320.0
69.79974	3457.1
69.80384	2208.4
70.06582	1088.5
71.04978	3808.4
72.08138	1070.3
73.02923	818.3
76.04012	1376.9
79.0547	4921.4
81.03397	855.6
81.0704	26534.6
82.07381	1201.7
83.04966	5851.4
83.08604	10333.8
84.08125	1238.7
85.06526	8834.2
87.04458	1594.2
89.06013	836.1
91.05466	3953.1
93.07029	11003.3
95.04969	1668.1
95.08591	29133.4
95.09159	1377.0
96.08932	1260.1
97.065	5449.2
97.10175	4560.5
99.04439	881.6
99.08057	5715.7
100.08387	633.6
101.0602	2780.8
101.34252	787.0
105.07019	11113.2
106.07432	902.3
107.08576	24540.1
107.09235	1330.2
108.08147	1276.6
108.08918	1051.2
109.06506	3144.8
109.10137	27701.6
110.07175	873.7
110.10499	1143.2
111.08085	3725.5
113.09637	1503.4
115.03741	1059.6
115.07552	5025.5
117.06997	1689.9
119.08566	19309.7
120.08898	1376.5
121.0654	796.8
121.10127	19397.3
122.1048	1135.7
123.08057	4921.3
123.11726	6160.3
124.07571	1670.2
125.09622	7578.7
126.09132	8627.6
126.09949	933.9
127.11144	2981.8
129.0909	1071.1
130.08665	649.6
131.08563	8346.4
132.08925	807.7
133.10117	19392.3
135.08057	3229.9
135.11674	14879.8
136.12033	1591.6
137.05966	835.3
137.09644	3797.1
137.13263	1352.7
139.11214	1027.9
141.09123	4473.5
143.08533	6087.2
143.10699	4258.3
144.08075	1137.5
145.10104	17467.6
145.11142	1006.0
145.12192	731.8
146.10483	1605.5
147.08087	891.9
147.1167	15976.2
149.09605	2678.2
149.13258	13495.0
150.13603	671.7
151.11188	1747.2
152.05687	7865.4
152.06786	771.9
155.07069	749.6
155.08533	1174.7
155.10661	3846.7
157.10109	8966.7
159.08035	951.0
159.11681	24023.9
160.12033	3258.8
161.09602	2742.1
161.13248	13787.9
162.13596	970.6
163.11186	2850.8
163.14806	10582.1
164.15137	933.1
165.09117	1237.5
165.12791	2606.7
166.08669	1138.5
168.10205	6326.6
169.10144	4486.9
171.11676	10168.2
172.12111	807.9
173.09668	743.8
173.13246	16500.9
174.1364	1019.8
175.11238	2737.4
175.14824	12936.1
176.15216	1623.7
177.12614	2045.2
177.1637	4459.4
179.14308	2882.8
181.10126	791.4
183.11711	4152.4
185.13242	10310.9
186.13599	1518.0
187.11194	1313.2
187.14799	19739.1
188.15239	2636.0
189.12738	1686.7
189.16364	12493.9
190.16682	998.4
191.14319	1527.8
193.12428	935.5
195.11688	2855.0
195.13716	1171.6
197.13223	7123.2
198.13657	852.9
199.14792	17164.4
200.15175	1696.5
201.12723	1362.9
201.16379	17302.2
202.16628	984.9
203.14313	2981.7
203.1797	7851.4
205.15826	3138.2
209.13307	2771.8
210.13698	795.2
211.14772	8776.9
212.15062	851.9
213.1636	19460.5
214.16798	1201.1
215.14351	3073.1
215.17923	24662.2
216.18369	2945.7
217.15895	6678.0
219.13805	1014.1
219.17494	980.7
221.15388	902.2
223.14879	1604.4
223.16882	836.6
225.16365	7437.2
226.16652	1499.1
227.14229	805.8
227.17929	7806.0
228.1825	1215.4
229.15805	6487.3
229.1956	3165.3
231.17406	5167.2
232.17798	1278.3
235.16962	1367.2
237.10094	1146.0
237.16379	5082.0
238.16644	917.4
239.17896	7031.4
240.18462	1203.6
241.15977	786.5
241.19472	9724.6
242.20071	1288.3
243.17435	2933.9
243.20995	6673.3
247.17064	1118.3
251.17953	6813.5
252.18526	878.3
253.19475	16610.9
254.19907	4407.6
255.21042	12376.0
256.21338	1658.6
257.18945	3482.2
257.22662	1369.8
259.17072	1097.0
259.20547	1479.0
265.19568	3688.4
267.11942	1006.0
267.21021	5363.1
269.19034	3356.2
269.22565	3546.3
271.20569	13178.1
272.20932	1129.9
273.18448	938.9
273.22079	4540.5
274.22534	1130.3
279.2103	3193.7
281.22614	5571.8
282.23056	1040.5
283.20612	3255.4
283.24225	4144.6
284.24551	980.8
285.18658	1347.2
285.22003	1369.0
287.20053	1704.1
289.21674	1158.6
293.18716	1048.3
293.22656	3001.6
295.24173	4673.6
297.12274	1740.3
297.22162	1051.5
299.20404	1783.7
299.23706	5838.6
300.24097	1112.6
301.25269	1353.2
305.22757	1303.2
307.23993	2820.7
309.22302	901.9
309.2576	3572.4
311.2363	3823.8
311.27005	1369.1
313.25079	1071.5
319.24203	1439.5
321.25775	14394.6
322.26123	3241.7
323.2381	1647.4
325.25436	1228.9
329.24576	1217.6
337.25323	1370.9
339.26813	32748.2
340.2728	8012.5
341.2464	1238.7
349.28888	2920.6
350.29242	1084.1
351.30341	1240.3
357.27823	11726.9
358.28207	2574.1
359.21808	10957.6
359.25583	895.6
360.22415	2736.9
361.28925	17512.5
362.29144	4209.0
367.25949	1608.6
367.29932	11073.2
368.30258	4049.4
375.28931	20266.8
376.29196	6320.9
377.32098	886.5
379.29947	47123.0
380.25827	1174.7
380.30316	13284.1
385.30981	6536.3
386.31549	1339.8
387.30356	2932.0
397.31027	44582.4
398.31421	12280.3
403.32089	9907.7
404.3226	1486.2
405.31656	14758.4
406.32156	4864.6
407.3345	858.5
414.30212	6519.4
415.32324	19390.0
416.32437	4330.1
433.33212	16805.8
434.3364	5913.0
450.23959	904.1
450.30289	3911.5
451.23203	9104.3
451.27951	4271.9
451.32642	13744.0
452.25885	4353.3
452.31821	13390.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002O1
PEPMASS=452.37
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 73.0857; sirius atomic difference: 4C, 11H, 1N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002O1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002O1
SCANS=1359
ADDUCT=[M+H]+
EXACTMASS=451.3627
FORMULA=N/A
SPLASH=splash10-05o1-3944200000-a2395d2d98f16f9d31d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01842	3775.0
55.05478	14197.8
57.034	7527.4
57.07042	10435.9
59.04969	3481.3
60.86271	1628.8
61.28887	1313.4
67.05465	30447.8
69.03409	3124.8
69.07026	30735.2
71.04953	9563.2
71.08577	13995.8
77.03887	1421.6
79.05442	16627.0
81.03346	2419.9
81.07009	137018.5
82.07346	3380.3
83.04931	10420.5
83.08566	31995.1
85.06502	14856.6
87.04421	2476.9
91.05421	10108.8
93.06992	41014.8
95.04922	9777.6
95.08558	78734.5
96.08884	2667.7
97.0648	14534.6
97.10109	18050.9
99.04418	11788.2
99.08041	27816.6
101.02306	2155.1
101.05972	3645.8
105.07001	29028.7
107.04943	6372.7
107.08554	60446.3
108.08875	2562.0
109.06487	9936.1
109.10128	152413.9
110.10434	3293.6
111.04402	6166.2
111.08038	14910.7
111.11691	6443.0
113.05972	2693.2
113.09618	6291.6
117.06989	5901.5
119.08554	40903.9
121.06481	6770.1
121.1012	44602.4
122.10493	2116.4
123.0427	1986.7
123.08045	14286.9
123.11692	25773.3
125.05962	6431.5
125.09627	27201.3
127.07509	2001.5
127.11167	6945.6
129.0697	3459.7
129.09088	1967.1
131.08554	21345.8
133.06499	2680.1
133.10126	39978.2
134.10435	1875.5
135.08073	10685.1
135.11678	36379.1
137.05968	3245.1
137.09618	11580.0
137.13274	11086.0
138.0919	1868.0
139.07565	3236.8
139.112	14384.8
140.06825	9431.4
141.09108	3248.3
143.07063	2158.2
143.08554	8619.7
143.10667	3382.0
145.10129	35598.2
146.10452	2441.2
147.0808	6202.5
147.10573	1819.1
147.11697	39102.9
148.12025	2277.0
149.06018	2427.5
149.09619	17302.1
149.13272	25986.3
151.07541	6797.3
151.11154	9641.8
153.09114	6127.4
153.1279	1856.2
155.01057	1532.9
155.08569	2142.3
155.10629	3656.8
157.10092	20135.7
157.12267	3521.6
158.06335	1693.4
159.08017	2168.2
159.11699	38096.0
161.09665	8528.3
161.13257	32153.7
163.07536	2660.4
163.11253	12116.9
163.14818	34341.6
164.11491	2003.4
165.091	17056.0
165.1275	8241.0
167.06985	2749.7
167.10663	7059.6
169.10126	2940.0
169.83997	1707.7
171.11737	20060.2
173.11891	3022.2
173.13266	27402.2
175.11186	9737.5
175.14804	15353.1
177.09062	6474.8
177.12752	8563.6
177.16415	11908.3
179.10637	2170.0
179.14323	2637.7
181.12228	2921.6
183.10112	6549.0
183.11694	8120.2
185.13254	14398.8
187.11143	3315.6
187.14825	27234.6
189.11189	2615.1
189.12761	8028.6
189.16406	17176.8
191.10657	1879.3
191.14215	5295.1
191.17944	1865.4
193.12173	2244.3
193.15822	2442.6
195.10002	3273.0
195.13782	3241.0
197.1322	8411.2
199.14835	24297.0
201.12872	2700.9
201.16359	27557.4
203.10703	2765.1
203.14433	3659.6
203.17947	8857.9
205.12245	2814.0
205.15884	9044.2
207.13829	1995.9
209.11609	2382.3
209.15358	1671.1
211.14786	9394.7
211.16772	2180.4
213.12706	2077.4
213.1638	31287.7
214.16707	1813.4
215.14528	6037.9
215.17964	81689.9
217.12289	3515.5
217.15909	6882.1
217.19548	2232.5
219.13747	3495.0
219.17477	6844.2
221.11752	1739.7
221.1541	3428.5
223.1315	1776.2
225.16418	7981.6
227.12709	2603.7
227.17967	19030.3
229.12204	2085.8
229.14211	3376.8
229.16164	2878.2
229.19516	11093.2
231.17538	5882.5
233.15388	2967.1
233.19032	2694.9
235.13284	1898.7
235.16879	2062.6
239.18079	3112.2
241.19557	25382.0
243.21078	40002.0
245.19022	3493.8
247.16902	2579.7
253.19482	26463.5
254.19872	2389.3
255.21106	29633.1
256.21494	2831.6
257.19016	2913.0
257.22586	6408.3
259.20508	6914.4
261.1857	1894.2
267.211	8623.7
269.19171	3396.6
269.22601	10764.1
271.20535	35448.4
272.20871	2797.5
273.1929	1632.9
273.22079	16957.5
275.20142	2060.8
277.21689	2951.1
281.22537	8246.2
283.21121	1480.6
283.24124	14377.9
284.23773	2918.7
285.22125	7269.8
287.23654	6811.4
289.2157	6232.2
291.23166	1910.6
295.23972	2450.7
299.23489	25441.9
301.25186	7377.0
307.24115	9782.9
309.25604	2665.3
313.25134	2096.1
317.24796	3333.6
325.25287	11161.0
326.25708	2484.7
331.26373	5027.2
335.21988	2399.3
341.28369	2007.6
343.2644	18861.7
363.30499	51887.8
373.27005	2086.6
379.26645	2320.2
381.31555	236402.4
382.31927	18360.2
398.27261	2485.5
399.32623	239177.4
400.3302	18083.8
411.25085	61139.7
412.25458	8132.3
416.32907	3247.1
417.33707	117473.4
418.33902	9094.9
434.29272	6654.1
435.34946	15668.4
447.34744	16615.8
448.35236	6609.4
451.25952	12827.9
451.3157	3066.6
452.26288	2631.5
452.31479	3326.5
453.1882	10097.0
453.24002	9426.5
453.2854	10673.3
453.33704	8251.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002O2
PEPMASS=452.373616
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 73.0893; buddy atomic difference: 4C, 11H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002O2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002O2
SCANS=1360
ADDUCT=[M+H]+
EXACTMASS=451.366316321178
FORMULA=N/A
SPLASH=splash10-0f7k-3932200000-2f33fb886b252f3877d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.11256	1173.1
55.05476	4135.9
57.07035	2314.2
59.04953	2483.2
66.35073	1219.5
67.0546	5847.2
69.07018	4454.7
71.04942	3458.9
75.04449	2044.9
79.05453	2873.5
81.06551	2682.5
81.07005	27973.6
83.04942	2106.4
83.08578	9413.5
84.52824	1268.6
85.06498	12277.4
86.09676	1694.5
87.04424	3383.0
87.21408	1319.1
91.05431	3606.3
93.06992	10874.6
95.08556	31489.0
97.06477	4951.1
97.10153	3576.3
99.08039	6926.6
101.05961	1753.0
105.06998	12850.3
107.08558	21944.2
109.10124	31779.6
113.05978	2921.4
113.09604	3839.6
115.07526	5315.8
117.07031	2651.5
119.08545	11185.3
121.1013	23727.5
123.08046	5089.8
123.11694	9146.8
124.07538	2628.5
125.09621	5800.4
126.09155	3143.2
127.03281	2800.8
127.11181	3872.1
131.08583	6694.0
133.10127	14013.1
135.11682	27356.0
137.09676	1714.1
137.13263	2677.0
141.0907	5878.8
143.086	3159.5
143.10663	12499.2
145.1013	14509.4
146.10345	1573.4
147.11678	25200.0
149.1328	20173.9
157.10077	3583.2
158.23485	1403.6
159.10179	6958.9
159.11687	20742.9
161.13266	28069.2
163.14816	14806.6
165.12822	1548.3
169.10063	1556.7
169.12216	1689.3
171.11708	5825.3
173.13263	13188.8
175.14825	12696.5
177.16328	6881.1
180.1017	1495.1
183.11739	2701.1
185.13255	6615.4
187.14891	9090.5
189.16365	11190.7
197.13246	4526.4
199.14838	13268.5
201.16339	14062.9
203.17903	8867.8
211.14885	3128.3
213.16374	11581.6
215.17943	15980.0
217.15953	2731.3
217.19479	5064.5
219.17487	1882.0
225.16446	2639.6
227.17982	9891.8
229.16071	1494.8
229.19572	8590.5
231.1756	2667.4
239.17863	1701.8
241.19527	6122.4
243.21165	7543.7
245.18913	1803.0
245.22595	1874.6
253.19501	10464.2
255.21167	17845.4
257.22626	6645.1
267.21143	3280.5
271.2048	3106.1
271.24045	1866.2
273.21945	2636.4
279.20987	1961.1
281.22583	6858.1
283.24304	13764.6
285.25696	2391.5
295.24045	2350.8
297.25833	6026.4
299.23764	3442.6
301.25668	1480.5
307.24155	8957.8
309.25732	4130.7
311.27283	3827.3
323.2731	11681.4
325.25314	14098.9
334.38553	1713.2
341.28387	6627.1
363.30515	15009.1
369.31467	2737.7
381.31561	35648.0
387.32678	1833.4
399.3262	39736.9
416.25009	1658.6
417.33801	12984.6
452.23135	2517.7
452.37381	80213.8
453.23532	1757.4
459.89206	1737.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002O3
PEPMASS=453.335134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 74.0508; sirius atomic difference: 2C, 6H, 2N, 1O; buddy atomic difference: 7C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002O3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002O3
SCANS=1361
ADDUCT=[M+H]+
EXACTMASS=452.32783412
FORMULA=N/A
SPLASH=splash10-0udi-0455900000-42f2f26d6f59a41012b3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002O4
PEPMASS=453.335562
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 74.0513; sirius atomic difference: 2C, 6H, 2N, 1O; buddy atomic difference: 7C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002O4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002O4
SCANS=1362
ADDUCT=[M+H]+
EXACTMASS=452.32826212
FORMULA=N/A
SPLASH=splash10-0zfr-0586900000-5a115bf05c6cd828a946
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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418.29788	188.0
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425.1893	88.0
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454.33405	1420.0
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454.49704	1156.0
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455.27502	320.0
455.34784	2616.0
455.42239	240.0
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455.65314	104.0
455.80167	28.0
456.25592	248.0
456.35681	844.0
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458.06668	100.0
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459.85968	40.0
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478.49551	80.0
481.0036	108.0
499.32117	160.0
516.05084	20.0
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625.51001	20.0
643.25995	20.0
645.4248	140.0
665.87219	20.0
669.83838	20.0
688.23346	20.0
689.43872	92.0
708.62299	84.0
719.04932	104.0
728.33344	20.0
766.35687	20.0
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832.5636	92.0
855.63739	112.0
881.57458	208.0
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907.37207	20.0
909.97284	20.0
912.00092	20.0
925.28088	20.0
925.922	20.0
934.92084	20.0
964.19604	20.0
995.95422	20.0
1047.37573	108.0
1063.20422	20.0
1132.53076	20.0
1140.70081	20.0
1202.5708	20.0
1254.43713	20.0
1348.76514	20.0
1420.79199	20.0
1432.99487	20.0
1463.93958	20.0
1512.91675	20.0
1534.38062	20.0
1538.23767	20.0
1652.18335	20.0
1699.57178	20.0
1889.71985	20.0
1906.33167	20.0
1924.4635	20.0
1926.4436	20.0
1951.33911	20.0
1951.72546	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002O5
PEPMASS=453.33617
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 74.0519; sirius atomic difference: 7C, 6H, -1O; buddy atomic difference: 7C, 6H, -1O); spectral match to CCMSLIB00000851678, NCGC00169801-02_C30H46O4_Lanosta-8,24-dien-26-oic acid, 21-hydroxy-3-oxo-, (5xi,13alpha,14beta,17alpha,20S,24E)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002O5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002O5
SCANS=1363
ADDUCT=[M+H]+
EXACTMASS=452.328869519727
FORMULA=N/A
SPLASH=splash10-05gi-3920100000-6b8d3a6476f505513c43
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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50.36928	11251.3
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50.58938	6538.3
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55.01849	3576.6
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57.07058	79396.8
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67.0549	65797.7
68.05807	3702.0
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71.04981	30251.2
71.08601	21029.9
71.37006	3512.4
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79.05475	44932.1
80.05819	4646.5
81.07047	210826.2
81.07514	3703.5
82.07366	13628.8
83.04967	22612.0
83.08605	76689.1
84.08929	4016.9
85.06551	26442.9
85.10165	5545.4
87.08084	5613.2
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93.07035	122724.9
94.0736	11438.6
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96.08919	16611.3
97.06515	26325.2
97.10159	44853.0
99.04439	7314.5
99.08083	50571.4
101.05991	4866.1
104.92606	3168.9
105.07023	77112.7
106.07347	6281.6
107.04918	7268.8
107.07729	6130.6
107.08586	198586.5
107.09286	4047.2
108.08921	16321.4
109.06512	45440.5
109.1015	257948.2
109.10873	4255.1
110.06836	4611.2
110.1049	21155.8
111.08042	23503.1
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112.8843	3127.7
113.05981	4852.1
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118.07327	3557.5
119.04906	6518.7
119.08576	145568.1
120.08907	14850.1
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121.09108	6077.8
121.10141	221729.8
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123.08071	28774.7
123.11702	160247.5
123.12576	3155.1
124.12027	14352.6
125.05965	5950.1
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125.1328	9709.8
127.11165	11469.6
129.06999	13366.0
131.08549	48928.2
132.08875	7190.8
133.06462	11552.6
133.08476	4783.0
133.10132	201864.4
133.11081	2996.2
134.10469	21159.9
135.08052	25807.4
135.11691	215261.6
135.12675	3587.9
136.11986	17654.0
137.05998	6036.4
137.09641	30854.7
137.13261	94335.1
138.13571	11850.9
139.07536	10020.3
139.11168	24408.7
141.12737	10484.7
143.08548	29970.5
145.06459	5124.9
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145.10133	83821.8
146.10439	8285.7
147.08055	27695.5
147.11687	138742.7
148.12012	14065.4
149.05962	4964.5
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150.09966	3995.0
150.13579	10953.2
151.07506	13163.6
151.11151	50081.8
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152.11479	7508.2
153.05441	21746.0
153.09067	10732.8
153.12714	20660.1
155.08577	13636.9
157.1013	41705.1
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159.08087	17315.9
159.11682	128787.4
159.13191	4190.0
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161.13251	116416.2
161.14468	2661.4
162.13577	14624.1
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163.14813	83662.3
164.11565	5386.4
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165.09059	11926.5
165.12689	25344.4
166.13071	4562.2
167.06944	5915.3
167.08479	3931.6
167.10651	12283.3
167.14214	7076.4
169.10072	18965.3
171.08073	5029.2
171.11702	44401.4
172.12106	6451.1
173.09578	14519.3
173.13249	113470.3
173.14941	4769.9
174.13632	14500.7
175.07597	4476.0
175.11223	21183.0
175.14827	84366.4
176.1162	3780.3
176.15092	12786.7
177.09053	11188.5
177.12752	25040.6
177.16389	77253.4
178.13049	5334.6
178.16679	11736.6
179.10683	16890.1
179.14264	13193.5
181.10054	8986.7
181.12106	8068.8
183.11664	26423.1
184.12151	3492.5
185.0954	9239.9
185.13257	52905.6
186.13631	9776.7
187.07507	14567.3
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187.14803	82282.4
188.11507	7994.6
188.15121	10337.0
189.09026	7309.1
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189.16379	73369.3
190.16701	8882.3
191.10628	9164.1
191.14291	14339.1
191.17952	109866.6
192.18274	13314.0
193.08434	4057.0
193.12219	14248.5
193.15891	19538.3
195.11748	8880.5
195.17386	6435.4
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197.13293	31370.3
198.13664	6007.9
199.11084	10019.7
199.14789	50162.7
200.15207	7526.9
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216.18329	6958.5
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229.15804	19826.4
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323.23666	4280.4
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328.08035	6575.3
351.26709	6992.7
365.2822	9355.4
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379.29834	7457.1
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398.31021	4902.0
403.33749	5664.7
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408.33572	31764.5
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421.34723	53971.0
422.34824	21107.5
435.32657	35659.1
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437.34634	31288.5
438.34839	5936.9
453.33936	270350.5
454.34189	109686.5
455.2836	93952.0
455.33588	115359.2
456.27521	16702.5
456.33951	29951.3
457.2692	4944.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002O6
PEPMASS=453.336155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 74.0519; sirius atomic difference: 7C, 6H, -1O; buddy atomic difference: 7C, 6H, -1O); spectral match to CCMSLIB00000851678, NCGC00169801-02_C30H46O4_Lanosta-8,24-dien-26-oic acid, 21-hydroxy-3-oxo-, (5xi,13alpha,14beta,17alpha,20S,24E)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002O6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002O6
SCANS=1364
ADDUCT=[M+H]+
EXACTMASS=452.32885534
FORMULA=N/A
SPLASH=splash10-0pbj-0951100000-3a6f8949215ea1a0d38a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.072	255.0
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105.06948	760.0
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110.10627	107.0
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148.12123	308.0
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155.08389	78.0
156.09358	105.0
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160.12115	395.0
161.13196	1716.0
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163.07552	264.0
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216.18127	200.0
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226.166	164.0
227.13573	85.0
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233.15398	275.0
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237.16356	204.0
238.17233	91.0
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377.32349	199.0
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387.30624	83.0
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423.32211	430.0
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433.30432	88.0
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437.33566	106.0
451.31723	168.0
453.33795	1401.0
454.33569	631.0
455.26364	142.0
455.34454	96.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002O7
PEPMASS=453.356366
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 74.0721; sirius atomic difference: 4C, 10H, 1O; buddy atomic difference: 4C, 10H, 1O); spectral match to CCMSLIB00005465460, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5S)-5,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002O7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002O7
SCANS=1365
ADDUCT=[M+H]+
EXACTMASS=452.34906591
FORMULA=N/A
SPLASH=splash10-001i-0794000000-9b060d52e379734fc4ba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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453.33459	108.0
455.23523	90.0
456.33759	133.0
1764.42871	78.0
1894.13672	84.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002O8
PEPMASS=453.355855
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 74.0716; sirius atomic difference: 4C, 10H, 1O; buddy atomic difference: 4C, 10H, 1O); spectral match to CCMSLIB00005465460, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5S)-5,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002O8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002O8
SCANS=1366
ADDUCT=[M+H]+
EXACTMASS=452.3485546
FORMULA=N/A
SPLASH=splash10-0002-0984000000-94cdb20aa5e4c5567866
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.09009	7510.0
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98.07362	181.0
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99.04373	88.0
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100.08623	105.0
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103.14797	78.0
103.70417	59.0
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107.0892	18965.0
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1966.8855	77.0
1980.42297	75.0
1982.48499	67.0
2004.31433	63.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002O9
PEPMASS=453.361895
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 74.0776; sirius atomic difference: 4C, 10H, 1O; buddy atomic difference: 4C, 10H, 1O); spectral match to CCMSLIB00005464952, "(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002O9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002O9
SCANS=1367
ADDUCT=[M+H]+
EXACTMASS=452.35459503735
FORMULA=N/A
SPLASH=splash10-0a5a-3952100000-d23b6805e1391dea5a35
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.36654	5663.1
50.47781	1345.4
53.03927	2211.1
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55.05495	26491.5
56.54461	1152.4
57.03416	3196.1
57.07075	10686.8
59.0498	1686.8
62.06101	1264.3
67.05167	2043.1
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69.03405	5164.5
69.0671	2514.6
69.0705	45804.4
69.93626	4580.0
69.94022	4604.5
70.06555	8022.7
70.07385	2223.3
71.04608	1891.0
71.04977	36967.7
71.08619	11046.2
72.08102	6922.2
73.06521	1766.9
76.03998	2363.0
79.05121	1187.3
79.05477	18770.6
80.05784	1175.9
81.0656	1580.7
81.07042	88921.7
82.07341	6050.7
83.04974	10639.4
83.08167	1957.2
83.08606	39687.8
84.08136	11709.8
84.0893	1964.2
85.02877	2398.8
85.06526	26568.8
85.10139	2626.3
86.06819	1375.2
86.09671	7520.5
87.04417	5621.7
87.08047	1615.9
87.09923	1382.2
88.03967	4974.4
91.05467	17485.3
93.0703	52220.3
94.07336	3185.8
95.04958	11517.0
95.07995	2254.7
95.08595	86964.4
96.08908	6089.7
96.63304	1325.7
97.06523	20666.4
97.10162	20127.3
99.04404	5363.1
99.08081	30037.4
100.08382	2613.7
100.11189	1444.4
101.06007	9748.4
105.07016	35690.9
106.07314	1678.8
107.0491	5655.3
107.08582	69223.9
108.08089	5344.9
108.08887	6555.8
109.06496	13217.3
109.10146	110066.0
110.05975	2508.6
110.0716	1450.8
110.10509	9425.6
111.04394	6532.7
111.05555	19476.9
111.08084	11130.7
111.11668	6722.2
112.08363	1422.5
112.18433	1327.9
113.05972	6806.8
113.09617	11175.2
114.09922	1948.2
115.07553	68825.4
116.0705	7075.9
116.07829	2710.7
117.07011	12217.9
118.086	1744.1
119.07776	1670.8
119.08569	48801.7
120.08084	2463.5
120.0887	6804.7
121.06451	8169.2
121.10135	64196.4
122.09631	1527.8
122.10442	6850.5
123.04326	1837.7
123.08073	9532.1
123.117	35222.2
124.07565	3122.2
124.12019	2257.0
125.05951	6132.6
125.08843	1938.8
125.09634	41163.0
126.08405	1213.2
126.09153	22528.8
126.09946	3825.4
127.07526	3236.6
127.09481	1785.8
127.10413	1745.2
127.11186	32493.8
128.06248	1750.9
129.05431	2432.2
129.06958	5071.3
129.09076	5631.9
129.10231	2297.6
130.0648	2131.4
130.08635	2045.7
131.08549	28254.4
132.08868	2350.3
133.0643	5328.9
133.10129	62145.6
134.09567	2165.0
134.10435	6981.5
135.08063	12287.1
135.11681	50312.3
136.11928	7088.4
137.05984	11735.9
137.09639	16182.1
137.13252	11493.1
138.1004	1843.6
138.38141	1512.3
139.07495	6438.2
139.1115	6942.7
140.06885	1694.6
141.09065	2073.7
141.12671	1646.5
142.02615	1879.2
143.06934	1530.9
143.08611	14621.8
143.10666	41567.8
144.1102	2084.0
145.10115	46444.4
146.10405	3036.8
147.06424	1238.8
147.07976	8510.1
147.10585	2768.7
147.11684	70880.7
148.1196	8400.4
149.09599	18042.4
149.12125	1673.7
149.13248	37508.8
150.09056	3242.3
150.13535	5181.1
151.07503	7204.1
151.11189	14202.3
151.14804	2278.6
152.06918	1901.3
153.09048	3169.8
153.12653	5434.2
153.99893	1738.0
155.06996	1384.3
155.08505	5554.1
155.10564	3072.5
156.07622	1622.6
157.06084	28577.4
157.08859	1534.6
157.10107	26789.1
158.10469	2672.7
158.93843	1402.0
159.08032	3003.9
159.10388	2549.6
159.11673	62351.9
160.07501	1720.2
160.11977	7355.1
160.13208	2266.3
161.05884	1544.7
161.09595	9490.8
161.11964	1890.3
161.13245	64839.4
162.13515	7130.9
163.0743	4826.1
163.11153	11288.5
163.14824	18896.9
164.15134	1829.0
165.09024	16895.9
165.10226	8774.4
165.12746	9867.9
166.08585	6901.0
167.06923	1287.3
167.10603	6308.9
168.10202	18554.9
169.10107	11243.8
169.12228	1522.6
171.07956	1732.4
171.11667	25538.7
172.12007	3272.7
173.08211	1266.2
173.09615	9528.2
173.13248	40094.1
174.13519	5511.8
175.11093	11953.3
175.14822	37682.2
176.10283	9450.0
176.15094	6195.2
177.08995	5777.1
177.12775	11057.8
177.16374	9505.3
179.10609	5767.3
179.1434	10145.4
180.10144	22684.8
181.08632	1391.7
181.10153	2052.7
181.12148	1594.3
181.15836	1564.1
182.11713	2102.2
183.1163	12097.6
183.13309	1296.8
184.11928	2217.9
185.13245	34429.1
186.13469	6404.9
187.11086	8847.4
187.14813	38237.5
188.15063	5864.5
189.09097	1912.5
189.11206	1519.6
189.1273	12825.3
189.16409	23911.1
190.16701	2043.6
191.10551	6245.3
191.14244	2989.9
191.17874	6953.8
193.10234	1230.4
193.12192	7432.6
193.15807	6863.1
194.11731	10515.0
194.16133	1532.2
195.11667	5793.2
195.13699	6390.0
197.13257	15184.4
198.13538	2487.2
199.11076	2332.4
199.14807	31510.0
200.1501	6676.5
201.12749	9108.0
201.16376	41124.1
202.16655	7337.5
203.06969	1568.3
203.10587	5359.4
203.14317	11652.3
203.17941	18902.4
204.14558	1839.9
204.18257	1984.8
205.12141	8634.5
205.15904	12598.8
207.09952	1582.6
207.11775	1648.8
207.1366	6010.3
207.1731	1794.3
209.13126	5166.0
209.1516	1837.8
210.05797	1568.1
211.11186	1681.1
211.14775	15382.7
212.15225	2961.4
213.1268	5207.0
213.14702	1903.9
213.16406	34791.7
214.16597	6711.1
215.10616	2170.2
215.1423	6982.3
215.17932	33765.7
216.18164	2583.5
217.12231	2904.2
217.15837	9660.8
217.19397	8346.8
219.13687	5640.7
219.17461	9528.4
221.13353	2154.8
221.1528	8839.5
222.15646	1867.0
223.1472	6641.4
223.16875	5054.0
225.12666	2562.0
225.1638	11594.9
226.16525	2973.2
227.14308	4885.2
227.17908	29303.5
228.1826	6376.8
229.12202	1807.2
229.15762	6617.5
229.19502	12306.1
231.13748	2898.3
231.17474	10019.1
232.1772	2382.9
233.15276	7146.2
233.18874	2051.6
235.16811	2996.4
237.16299	2840.7
239.14093	2612.4
239.1806	10923.8
240.18108	1774.3
241.15698	3035.8
241.19563	18766.8
242.19728	2547.4
243.13805	2093.3
243.17329	5373.7
243.21013	5331.4
245.15297	1730.5
245.18886	8595.8
246.15521	1846.3
247.16943	4285.4
247.20569	1936.1
248.17238	1927.4
249.18362	4639.3
251.14166	1426.6
251.17838	8218.1
252.14851	2165.7
252.1828	2156.2
253.15742	2249.0
253.19473	28910.0
254.19832	8433.7
255.2106	192623.9
255.2352	3395.8
256.21423	35648.1
257.15305	2032.4
257.18665	2505.7
257.22626	91296.2
258.19058	1675.6
258.22986	18315.2
259.16785	2225.8
259.20404	6314.6
260.17096	1864.1
261.18405	3179.8
263.20303	9660.6
264.20145	1561.9
265.1633	1353.6
265.19263	14308.6
267.20978	8563.5
269.18857	6472.5
269.22519	6048.1
271.16803	1814.6
271.20407	12074.6
272.20792	6689.7
273.18936	4546.4
273.22098	102748.6
274.22363	14733.8
275.20065	2812.9
277.21689	2149.9
279.20779	6951.7
279.23444	2575.3
281.09933	4812.2
281.19168	2197.1
281.22467	16776.5
282.22977	2491.4
283.17093	1612.4
283.20633	2365.1
283.24051	18996.7
284.18353	2411.6
284.24286	3201.0
285.18375	4821.4
285.22305	2908.2
285.25693	36186.9
286.2233	1407.9
286.25989	7328.9
287.19888	6527.5
287.23291	2996.7
289.15439	2376.5
289.21445	4994.9
291.2283	1647.5
293.18521	10401.4
293.22379	5824.9
295.21033	2997.7
295.24188	70296.6
296.24548	14751.9
297.21933	4918.2
297.25507	2485.8
299.20184	2353.7
299.23557	6840.8
301.15375	9919.1
301.21472	6531.7
301.25174	7572.1
303.19507	1807.6
305.25027	1873.4
307.2001	7945.2
307.24017	8485.6
309.25751	13899.4
311.10077	6497.5
311.23532	3022.9
311.27039	1591.0
313.21616	5294.2
313.25183	40375.3
314.15372	1610.0
314.22043	1876.2
314.25418	9357.6
315.22891	4937.0
321.1788	1791.7
321.2561	6467.2
323.23547	1672.7
323.27109	5642.1
325.21487	2933.4
325.25104	6314.1
327.1149	8149.2
327.16809	1760.9
327.26855	6467.1
328.11673	1922.2
328.16226	1896.5
329.11353	12874.4
330.1524	1895.6
331.26358	32751.1
332.26541	6191.2
335.19537	1935.5
337.14841	2043.8
339.2673	3153.3
343.26151	3015.1
347.125	1659.9
353.28293	2219.6
355.26184	5644.9
356.2663	1673.7
357.27869	2290.5
363.26785	4643.4
363.30496	41253.2
364.30844	10199.1
373.2756	1928.7
380.26361	2034.1
381.31577	136981.8
382.2807	3268.2
382.31912	38035.0
388.29211	2110.5
389.27127	2223.6
391.28046	1896.1
393.19623	1414.1
398.2742	3154.5
399.32791	94569.7
399.40387	2121.6
400.33194	26763.2
406.3082	10121.6
407.28619	15267.9
408.28809	2352.0
412.05518	2040.4
416.30438	14109.8
417.34216	41991.1
418.33771	11960.8
434.31015	1939.8
435.31897	14482.1
452.25116	10897.4
452.30853	32808.0
453.17886	2716.5
453.29224	119680.6
454.24094	3378.7
454.28506	25127.9
454.33594	20815.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002OA
PEPMASS=454.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 75.0557; sirius atomic difference: 7C, 7H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002OA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OA
SCANS=1368
ADDUCT=[M+H]+
EXACTMASS=453.3327
FORMULA=N/A
SPLASH=splash10-06xt-1930000000-0db38648d0730fae44f0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03901	2368.3
55.05478	43855.8
57.03419	3858.4
57.07048	21336.8
59.04983	3554.9
64.29209	2252.7
67.0548	35069.9
69.034	4361.1
69.07042	69839.2
71.04973	20778.6
71.08602	9041.3
74.09695	1844.3
75.04449	9384.0
77.03864	1977.0
79.05466	24295.6
81.07034	178057.3
82.07387	2539.6
83.04947	14521.0
83.08598	79762.3
85.06532	14456.8
85.10193	2537.4
91.05437	24314.5
93.07027	117864.6
95.04969	3578.3
95.08588	307591.8
96.08907	3773.1
96.77397	9908.8
97.06516	31673.3
97.10156	46818.4
99.04408	3941.1
99.08076	57302.4
105.07014	115932.1
107.0858	300650.4
108.08896	3602.1
109.06494	12830.5
109.1014	322231.3
110.10469	3195.7
111.07386	2928.3
111.08074	42712.1
111.117	16324.8
113.09635	4386.3
114.09148	1925.2
115.71219	2035.7
117.07003	12877.1
119.08569	244993.2
120.08941	4521.1
121.06501	8822.8
121.10132	444779.0
122.10452	9720.3
123.0806	40524.0
123.11689	173554.5
125.09612	35944.6
127.11169	21414.1
129.06926	4114.5
131.08545	56521.8
133.10118	321160.0
134.10455	11655.0
135.08057	31876.3
135.11679	280611.7
136.12022	8895.6
137.09605	36601.9
137.13243	75074.1
139.07523	11656.3
139.11166	19135.6
143.08524	19533.1
145.10109	168320.8
146.10469	4144.3
147.08031	8673.7
147.11674	414235.6
148.11998	13666.5
149.09621	30349.3
149.13245	195017.6
150.13571	3819.0
151.07547	2438.9
151.11143	24735.2
151.13777	2031.2
151.14796	18930.9
153.09085	58869.4
153.12715	16937.0
153.58592	1799.7
155.08568	3010.6
155.10645	2646.0
157.10103	59270.4
158.10497	2467.7
159.11674	268377.8
160.12053	11832.7
161.09621	20453.8
161.1324	475661.2
162.13603	12183.4
163.11153	42419.8
163.14796	140768.8
165.09055	23667.8
165.12727	24734.1
165.16356	4841.6
167.10631	42645.5
169.10132	15227.1
171.11665	76536.0
172.12152	8872.7
173.1324	287694.2
174.13573	17175.8
175.11253	33666.1
175.14807	344207.6
176.11423	4275.6
176.15158	11500.5
177.09157	4668.2
177.1275	52318.0
177.16364	111198.5
178.05183	2160.2
178.16641	2404.9
179.10683	28461.2
179.14291	55992.5
179.17834	2277.2
181.10136	2462.7
181.12241	11687.7
181.15854	3625.9
183.11668	22494.4
184.12202	2943.8
185.13243	95295.1
186.13721	9159.5
187.1123	7818.0
187.14799	303807.2
188.15172	15220.4
189.12766	44887.0
189.1636	217022.1
189.18864	2775.0
190.13086	2495.9
190.16656	2588.3
191.10667	2899.6
191.14308	63768.2
191.1795	48347.7
192.14661	2326.2
193.12224	16957.8
193.15854	22296.1
195.11726	3807.5
195.13687	4650.8
197.13243	29987.8
199.11113	2530.5
199.14803	94958.3
200.15324	4984.6
201.12604	10649.6
201.16365	360356.8
202.16696	14577.4
203.14299	65896.7
203.1794	169820.1
204.14737	3180.3
204.18175	3141.5
205.12213	10491.0
205.15866	92927.6
205.19527	25038.2
206.16228	2624.6
207.11972	3153.4
207.13786	24735.7
207.17456	18352.9
209.13171	10316.1
209.15036	2494.3
211.14847	25829.3
212.15311	2284.6
213.12875	2203.9
213.16365	86825.8
214.16745	4117.3
215.14325	22866.7
215.17921	236018.1
216.18248	3185.3
217.12489	2514.8
217.15884	71447.7
217.19452	86836.0
217.25371	2228.4
218.16205	4065.2
219.1393	17534.8
219.17374	55312.3
219.20972	2808.7
221.13359	3614.2
221.15337	46494.5
221.18893	3907.4
223.14819	15818.4
225.1637	32398.1
227.14406	4457.7
227.17934	85620.4
228.18402	3925.4
229.15932	21376.5
229.19475	53476.4
230.16283	2669.8
231.13718	10051.6
231.17406	56737.8
231.20934	14543.6
233.15335	31836.4
233.18921	36705.5
235.15152	2141.4
235.16919	36034.7
237.16368	12513.2
239.179	23884.7
241.15797	3541.0
241.19485	43396.1
242.19716	3170.2
243.17426	29948.9
243.21056	24535.9
245.15321	10680.9
245.18968	34258.4
245.22594	9969.5
247.16869	21165.9
247.2041	10209.2
249.16454	2594.7
249.18529	25533.7
251.1785	11648.1
253.19524	29055.6
255.17438	9665.5
255.2103	61248.9
257.15396	3833.7
257.19022	18086.4
257.22534	13379.3
258.19446	2355.7
259.16934	8699.9
259.20477	21368.0
261.18515	25078.6
261.21298	2748.5
265.19495	15415.2
267.21155	21217.6
269.19397	5248.8
269.22562	38969.5
271.16888	3857.9
271.20483	22068.9
271.2373	5138.8
273.18958	4430.1
273.22061	30443.8
275.2002	10316.4
279.21002	13017.4
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281.22614	15767.4
283.20499	21678.8
283.24063	18563.0
285.22073	24270.0
287.19931	11557.0
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291.20862	2649.3
293.22491	14565.6
295.20428	3226.8
295.24084	12984.8
297.22046	11126.8
297.25677	8082.0
299.19913	13116.2
299.23584	13939.8
301.21683	26953.6
301.25003	3563.6
305.22504	4628.6
307.20718	4401.7
307.24139	12251.3
309.22101	7779.8
309.25491	6253.4
310.22452	2571.4
311.20056	3674.7
311.23593	8075.7
311.2713	2995.2
313.21472	9682.6
313.24963	3287.7
315.23059	13327.6
321.25687	14284.1
323.23657	4365.2
323.27173	4349.3
325.21628	6289.6
325.25211	10212.6
327.23077	12929.9
329.24631	12958.8
335.23627	3160.8
335.27197	7702.2
337.25168	2631.7
339.23056	3453.6
339.26718	9098.7
341.24481	12044.2
341.28253	2739.0
343.26114	2818.9
347.27396	3368.0
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418.31577	2731.7
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435.3262	21744.5
436.32623	13456.1
437.34103	204510.1
453.3371	3964.6
454.33972	3903.5
455.30673	10350.7
455.3512	15463.2
END IONS

BEGIN IONS
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FILENAME=C23_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0312; sirius atomic difference: 6C, 5H, -2O, 1P; buddy atomic difference: 6C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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437.28973	69553.5
437.34259	121551.5
447.34692	10967.0
448.35019	3535.1
455.30185	117716.6
455.35464	142937.0
456.35635	3100.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002OD
PEPMASS=455.315811
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0315; sirius atomic difference: 6C, 4H; buddy atomic difference: 6C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002OD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OD
SCANS=1371
ADDUCT=[M+H]+
EXACTMASS=454.30851052
FORMULA=N/A
SPLASH=splash10-0a5a-0962600000-5a8acc64178512f17ea7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1123.02344	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002OE
PEPMASS=455.3162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0319; sirius atomic difference: 6C, 4H; buddy atomic difference: 6C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002OE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OE
SCANS=1372
ADDUCT=[M+H]+
EXACTMASS=454.30889998
FORMULA=N/A
SPLASH=splash10-0a4u-0962700000-51b47afed0cc05689629
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.06867	41.0
83.04755	38.0
95.08584	47.0
97.10091	32.0
98.98642	63.0
105.0685	21.0
107.08474	105.0
109.10229	48.0
111.04852	22.0
111.07897	40.0
112.14492	23.0
113.09942	26.0
118.8201	24.0
119.08593	118.0
121.10076	290.0
122.10783	21.0
123.08624	30.0
123.11523	46.0
123.49601	33.0
124.04742	16.0
126.02395	30.0
127.95432	22.0
129.07086	40.0
131.08417	143.0
132.00627	23.0
132.08855	45.0
132.29225	32.0
133.08453	22.0
133.10095	119.0
134.02568	23.0
135.117	117.0
137.0591	21.0
137.09837	19.0
137.13135	20.0
139.07494	25.0
140.06766	18.0
141.06723	35.0
143.02617	34.0
143.09192	41.0
145.10318	160.0
145.14075	29.0
147.08368	71.0
147.11546	146.0
149.09634	381.0
149.1348	172.0
150.10022	63.0
150.9485	26.0
151.01454	25.0
151.1553	13.0
154.53468	16.0
154.94159	20.0
155.00992	154.0
157.07793	22.0
157.1033	23.0
158.04683	20.0
158.1057	25.0
159.11647	223.0
160.12447	19.0
161.09445	33.0
161.13222	67.0
162.10039	20.0
163.05406	27.0
163.07666	50.0
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165.16586	41.0
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174.02655	25.0
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186.13548	57.0
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199.1514	84.0
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245.14749	34.0
245.18535	30.0
245.22885	22.0
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248.17055	25.0
249.1841	27.0
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251.13515	25.0
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255.1743	22.0
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398.33087	13.0
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400.33789	17.0
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401.49719	16.0
402.27179	16.0
405.31793	35.0
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407.31003	24.0
408.29474	21.0
408.99442	31.0
409.246	14.0
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411.32037	21.0
413.24481	22.0
413.34845	58.0
417.23334	17.0
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418.29926	15.0
419.24457	22.0
420.3313	32.0
421.31299	34.0
423.21973	26.0
423.26819	61.0
423.32809	474.0
424.32123	23.0
425.33362	41.0
426.89371	19.0
428.18372	28.0
434.78403	20.0
435.33148	164.0
436.26785	22.0
437.15002	15.0
437.17709	18.0
437.24167	26.0
437.31241	352.0
437.56482	21.0
437.99759	14.0
438.26987	19.0
438.30707	162.0
438.50269	29.0
438.80624	14.0
439.31613	44.0
439.36368	32.0
440.297	20.0
440.353	27.0
440.66833	23.0
440.96213	12.0
441.20529	21.0
441.33649	707.0
441.39908	12.0
441.69193	11.0
442.3432	19.0
447.72696	21.0
453.30487	105.0
454.17438	19.0
454.20682	41.0
454.29654	65.0
454.3385	93.0
455.14801	21.0
455.17709	13.0
455.31326	707.0
456.20654	23.0
456.28058	38.0
456.31815	171.0
457.19653	45.0
457.32962	147.0
457.92032	20.0
458.1965	22.0
459.23929	13.0
459.34698	454.0
459.94144	15.0
460.72696	13.0
460.80502	11.0
473.23221	24.0
519.03851	15.0
539.35211	28.0
596.23145	14.0
601.34949	16.0
633.46191	36.0
635.41846	16.0
655.75275	39.0
661.42273	12.0
736.25818	12.0
764.02368	17.0
1802.02649	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002OF
PEPMASS=455.341861
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0576; sirius atomic difference: 2C, 8H, 2N, 1O; buddy atomic difference: 9C, 4H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002OF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OF
SCANS=1373
ADDUCT=[M+H]+
EXACTMASS=454.33456092
FORMULA=N/A
SPLASH=splash10-0pb9-0564900000-08a7fe030c7ee6f27218
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.56975	20.0
82.02312	92.0
82.05553	56.0
85.0996	220.0
91.05219	172.0
93.80429	20.0
94.06825	248.0
94.23608	20.0
95.05804	244.0
95.08852	488.0
95.12589	68.0
97.06882	300.0
97.10321	232.0
97.98172	56.0
105.07159	284.0
107.08221	200.0
109.09861	432.0
110.65604	92.0
111.08725	300.0
111.11813	508.0
113.09515	264.0
113.49931	20.0
115.07533	488.0
115.13809	24.0
119.08682	252.0
121.09706	740.0
121.47084	64.0
123.07756	228.0
123.12408	260.0
123.91947	152.0
124.07886	204.0
125.05999	432.0
127.11098	232.0
128.06308	228.0
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129.71288	48.0
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133.05954	260.0
133.09691	120.0
135.11673	256.0
135.15749	36.0
138.09692	156.0
139.11034	252.0
140.33461	20.0
141.12228	36.0
143.07132	828.0
143.09636	212.0
144.07542	212.0
144.57059	96.0
145.05302	236.0
145.09955	272.0
146.81334	20.0
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148.15324	68.0
149.13811	292.0
151.03694	160.0
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152.07706	116.0
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153.09125	284.0
153.11584	240.0
158.85599	20.0
159.11667	204.0
161.09631	136.0
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165.09233	476.0
166.96223	68.0
167.10612	240.0
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171.07671	108.0
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176.04747	120.0
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187.11041	164.0
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199.13902	160.0
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002OG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OG
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INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002OH
PEPMASS=455.347179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0629; sirius atomic difference: 2C, 8H, 2N, 1O; buddy atomic difference: 2C, 8H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002OH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OH
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EXACTMASS=454.3398791
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002OI
PEPMASS=455.347519
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0632; sirius atomic difference: 7C, 8H, -1O; buddy atomic difference: 2C, 8H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002OI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OI
SCANS=1376
ADDUCT=[M+H]+
EXACTMASS=454.34021864
FORMULA=N/A
SPLASH=splash10-0a4i-0553900000-d3a5a9756ee5cfd0609f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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PEPMASS=455.349257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.065; sirius atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002OL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OL
SCANS=1379
ADDUCT=[M+H]+
EXACTMASS=454.34195679
FORMULA=N/A
SPLASH=splash10-0a4i-0454900000-e0b5da2eab27b047d593
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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PEPMASS=455.349682
CHARGE=1
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COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0654; sirius atomic difference: 2C, 8H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002OM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OM
SCANS=1380
ADDUCT=[M+H]+
EXACTMASS=454.34238198
FORMULA=N/A
SPLASH=splash10-0a4r-0343900000-34d90914e7da7b93aa10
MS2_EXPLAINED_INTENSITY=N/A
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END IONS

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PEPMASS=455.349817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0655; sirius atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ON
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ON
SCANS=1381
ADDUCT=[M+H]+
EXACTMASS=454.34251706
FORMULA=N/A
SPLASH=splash10-0a4i-0565900000-5626a915c502e2a2b9fa
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
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BEGIN IONS
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COLLISION_ENERGY=32.0
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OO
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002OP
PEPMASS=455.350324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002OP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OP
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0664; sirius atomic difference: 7C, 8H, -1O; buddy atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002OQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OQ
SCANS=1385
ADDUCT=[M+H]+
EXACTMASS=454.34344123
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0665; sirius atomic difference: 7C, 8H, -1O; buddy atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OR
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002OS
PEPMASS=455.35092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0666; sirius atomic difference: 7C, 8H, -1O; buddy atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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1963.56738	20.0
1967.0752	20.0
1978.49292	20.0
1983.59875	20.0
2005.15588	20.0
END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0667; sirius atomic difference: 7C, 8H, -1O; buddy atomic difference: 7C, 8H, -1O) [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002OT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OT
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EXACTMASS=454.34365303
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002OU
PEPMASS=455.351241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0669; sirius atomic difference: 7C, 8H, -1O; buddy atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OU
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002OV
PEPMASS=455.35183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0675; sirius atomic difference: 7C, 8H, -1O; buddy atomic difference: 7C, 8H, -1O); spectral match to CCMSLIB00000854971, NCGC00380944-01_C30H46O3_(3beta,5xi,9xi,13alpha,17alpha,18xi)-3-Hydroxy-13,28-epoxyurs-11-en-28-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002OV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OV
SCANS=1390
ADDUCT=[M+H]+
EXACTMASS=454.34452982
FORMULA=N/A
SPLASH=splash10-05n1-0951100000-dbf73a96961b959a62b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OW
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BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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INCHI=N/A
INCHIAUX=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002OY
PEPMASS=455.351671
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0674; sirius atomic difference: 7C, 8H, -1O; buddy atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002OY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OY
SCANS=1393
ADDUCT=[M+H]+
EXACTMASS=454.34437058
FORMULA=N/A
SPLASH=splash10-0a6s-0796700000-785bbe8a022509052f32
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1952.26282	20.0
1956.13843	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002OZ
PEPMASS=455.351715
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0674; sirius atomic difference: 7C, 8H, -1O; buddy atomic difference: 7C, 8H, -1O); spectral match to CCMSLIB00003138188, Spectral Match to Sumaresinolic acid from NIST14 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002OZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002OZ
SCANS=1394
ADDUCT=[M+H]+
EXACTMASS=454.34441508789104
FORMULA=N/A
SPLASH=splash10-0aor-2930100000-b75acf3f35d3c6d24d61
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05475	21801.4
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75.04438	6763.0
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81.07003	81521.1
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83.08569	27548.1
85.06496	6200.2
85.10118	2017.5
89.46872	2076.5
91.05422	7943.0
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95.04909	10663.6
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257.1911	4088.6
259.16946	6773.5
261.14777	4044.7
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265.19504	4403.3
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271.17636	2590.3
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273.14893	11046.2
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273.22018	3228.8
275.16483	16756.3
281.19556	2771.1
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283.24182	5896.4
287.16449	6825.1
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295.24213	3541.2
297.22189	4181.3
297.25626	2709.0
299.20361	4344.2
299.23767	8396.6
301.18045	4487.3
301.21664	4637.5
307.24109	4682.8
311.23672	4387.6
313.18137	3354.9
313.25259	3335.6
315.19717	3521.5
317.20944	5432.7
325.25351	10003.1
327.23114	5868.9
331.09344	5890.8
339.23257	3402.1
339.26941	5722.7
341.21143	3334.1
341.2478	3734.8
343.09406	5056.7
343.26361	11801.5
353.24887	6296.1
357.24384	3410.3
371.12775	4968.5
386.15073	7231.5
387.15704	5264.6
395.33301	4600.1
409.27591	5809.3
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411.32922	3354.2
419.25928	8333.6
419.32858	12615.4
437.27057	16359.7
437.34293	40030.0
455.21973	6768.5
455.35345	148083.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002P0
PEPMASS=455.351821
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0675; sirius atomic difference: 7C, 8H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002P0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002P0
SCANS=1395
ADDUCT=[M+H]+
EXACTMASS=454.34452134073
FORMULA=N/A
SPLASH=splash10-0a59-2941100000-8db67e7347ed965771ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.03367	5096.5
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96.08891	5629.7
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103.03896	3078.0
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111.08051	31603.2
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123.11676	87670.7
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127.07542	9564.7
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128.06203	3011.4
129.0694	13844.8
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131.08556	53785.3
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137.05963	10698.5
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167.07112	5733.7
167.0854	6468.4
167.10645	12386.7
167.14343	4584.1
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169.10129	32696.6
169.11502	2984.3
169.12268	6233.3
171.08034	14271.3
171.1169	60480.1
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177.16373	23064.3
179.07002	2597.6
179.08545	5123.2
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181.08656	4764.2
181.1008	15687.9
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183.08015	6001.5
183.11681	39944.3
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185.13251	48400.1
187.07463	6508.1
187.11182	39864.3
187.14806	39920.4
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193.12291	8753.1
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195.11681	26708.8
195.13525	4750.7
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197.09642	9899.4
197.1145	3284.0
197.13243	41582.2
199.07437	3156.3
199.11206	19600.8
199.14853	36059.8
201.09073	9312.4
201.12781	28920.3
201.1447	3582.3
201.14806	2954.9
201.16409	24447.6
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203.14368	18713.3
203.17972	15759.0
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207.11729	13676.2
207.13794	10463.4
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209.11552	5756.9
209.13292	34870.3
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211.11301	17295.7
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275.17868	5778.2
277.1561	2771.0
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279.14145	5592.4
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297.18509	24518.0
297.22107	19716.0
299.16495	9727.5
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301.18314	5392.5
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309.18384	8663.0
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309.25403	3365.4
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311.20059	11534.5
311.23752	12926.0
313.14313	7070.3
313.18118	2750.2
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315.15976	3321.6
315.19577	7866.8
315.23306	8176.8
317.21552	3387.3
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321.22177	12880.0
321.2562	3183.3
323.20029	5577.7
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325.25211	4801.0
327.19608	5505.0
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329.2106	5497.6
329.24771	13072.9
333.25293	3784.6
335.19965	6714.2
335.23685	6369.8
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339.19556	4487.6
339.23218	21368.2
339.26837	3003.5
341.21005	4562.6
341.24689	4889.6
343.22644	18775.2
343.26315	4633.9
349.25107	11541.1
351.26727	7048.6
353.20984	6403.6
353.2482	11225.7
355.26358	4921.3
357.2421	10550.6
363.26974	6279.2
367.22501	5540.5
367.2637	22022.3
369.28	5649.9
371.22275	3869.4
373.27945	3987.6
377.28436	8806.8
379.30078	3880.9
381.27917	8490.4
385.27405	7395.3
391.29962	11630.6
393.27661	3677.4
393.31958	3514.1
395.2948	12287.2
401.28302	8016.1
401.32812	3669.9
409.30777	13259.6
409.35376	5748.0
419.2868	37060.9
419.33441	26286.7
423.29001	4011.9
427.35947	3749.5
437.29062	64291.2
437.34317	90771.1
447.3465	9758.3
455.30316	117023.5
455.35458	131232.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002P1
PEPMASS=455.351859
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0676; sirius atomic difference: 7C, 8H, -1O; buddy atomic difference: 7C, 8H, -1O); spectral match to CCMSLIB00005724696, (2Z,6S)-6-[(1S,3aS,9aR,11aS)-3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002P1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002P1
SCANS=1396
ADDUCT=[M+H]+
EXACTMASS=454.344559426935
FORMULA=N/A
SPLASH=splash10-0a4i-1941300000-2535720f958fb03659c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.59517	57204.3
62.53714	39038.5
67.05508	107333.8
69.07063	110127.5
75.12226	44675.8
79.05488	84996.1
81.07037	518705.7
81.80539	55580.4
83.08613	96334.3
86.78854	51155.1
93.07049	189408.6
94.92339	58080.5
95.08596	1164076.5
95.09175	66325.6
97.06561	63412.3
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99.08083	61593.8
105.07034	208647.0
107.08588	1271562.0
107.65414	47784.6
109.1015	1972800.0
111.0808	212077.0
111.11732	50945.8
112.0867	43985.1
119.08584	433359.9
121.06561	56621.8
121.10136	764853.2
123.0807	124184.7
123.11678	276481.8
125.09626	1277119.4
127.11189	55051.8
131.08565	112552.3
133.1013	619741.4
135.08061	118127.9
135.11702	519716.0
137.09639	213362.0
137.13277	109708.2
138.91776	53191.5
143.08589	113983.5
145.10133	371322.7
147.11678	596843.0
149.09608	146321.8
149.1324	262928.4
149.46722	51591.6
151.11174	132207.2
157.10112	163135.6
159.11697	410820.8
161.09605	189538.1
161.13248	438611.0
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163.14856	198183.6
165.12785	154940.2
171.11664	192112.4
173.09569	44865.3
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175.14861	339377.7
177.12749	136957.0
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179.14297	70254.3
183.11737	77802.0
185.13254	193109.4
187.14796	403927.8
189.12772	184019.8
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191.14268	437114.8
193.15909	96706.4
195.13733	55896.9
197.13268	160098.3
199.12993	65386.2
199.14813	406502.9
201.12767	57580.8
201.16432	476467.8
203.14293	139733.6
203.17979	252918.2
205.15897	235740.6
207.17531	65013.8
209.131	61097.0
209.15579	42992.2
211.14821	109352.7
213.16367	289916.3
215.1442	111327.1
215.17931	507651.3
217.15875	304682.2
217.19318	48534.9
219.1745	188623.9
225.16312	89826.2
227.1792	248634.5
229.15915	80347.3
229.19527	128599.7
231.17497	202880.4
231.21094	68091.8
233.19008	145406.7
237.16493	62471.1
239.17892	130833.5
241.19545	146593.0
243.17497	177521.9
243.21156	112116.1
245.1891	102309.5
251.17964	88694.3
253.19496	179345.5
255.21045	204534.0
257.1907	102332.1
259.2066	133680.9
265.19543	98751.4
267.21164	196205.3
269.19113	60694.8
269.22696	72642.5
271.20551	136084.6
277.19522	81588.6
279.20972	64107.5
281.22635	129943.2
283.20612	98660.7
283.24237	87244.3
285.2218	208763.1
293.22543	154422.7
295.24176	130996.9
297.22131	116445.8
299.23578	197194.5
307.24274	74306.0
309.22156	67029.9
309.25641	63501.3
311.23715	486226.1
313.21942	61597.7
313.25299	210167.4
323.23654	72416.7
325.2525	313132.8
327.22952	57402.9
327.26758	90256.3
333.25568	55270.9
337.25266	112612.2
339.2673	56668.5
351.26682	131731.9
361.28845	65996.8
363.26651	62694.9
371.0701	51282.9
379.29968	198530.8
381.3175	70404.0
389.32053	252978.2
391.33716	80492.1
393.31506	103121.9
395.33508	55881.3
401.31998	412049.6
407.33099	999635.4
419.33093	2331748.2
425.34076	516783.3
437.34366	1543277.0
448.31473	51263.6
455.35321	1087523.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002P2
PEPMASS=455.352313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.068; sirius atomic difference: 7C, 8H, -1O; buddy atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002P2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002P2
SCANS=1398
ADDUCT=[M+H]+
EXACTMASS=454.34501307
FORMULA=N/A
SPLASH=splash10-0a6s-0697700000-26edaee7e7d34791bedd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03576	196.0
81.06808	216.0
85.0657	168.0
88.034	108.0
89.05913	244.0
89.71697	20.0
93.07126	172.0
94.07701	260.0
95.08475	1948.0
96.80762	100.0
97.02682	168.0
97.06455	564.0
97.08753	216.0
99.79562	128.0
107.08527	456.0
109.06326	212.0
109.10325	788.0
111.08167	224.0
113.09218	148.0
117.89034	136.0
119.08558	300.0
119.32576	20.0
121.00813	20.0
121.10146	580.0
122.10842	120.0
123.11695	1116.0
123.14309	84.0
123.28211	52.0
124.11789	160.0
125.05873	112.0
125.07874	436.0
125.09913	300.0
125.12988	180.0
125.48817	60.0
126.13036	228.0
127.07654	256.0
127.91157	20.0
128.07574	208.0
129.08565	236.0
132.87372	148.0
133.10262	208.0
134.10484	212.0
135.11642	980.0
135.69572	20.0
136.11916	220.0
136.35187	20.0
136.48888	220.0
137.09572	424.0
137.13907	780.0
138.39999	20.0
139.11293	356.0
140.10077	224.0
143.07066	300.0
145.09882	212.0
147.08247	232.0
147.11668	384.0
147.30437	96.0
147.62302	60.0
148.11859	96.0
149.09767	200.0
149.13445	272.0
151.11168	360.0
151.14468	208.0
152.15475	304.0
152.37553	108.0
153.0954	240.0
153.13231	404.0
155.08307	180.0
155.1042	144.0
155.20821	80.0
155.23297	20.0
155.38409	40.0
155.47829	20.0
155.7486	60.0
156.09116	144.0
157.10176	524.0
157.78215	100.0
159.07581	176.0
159.117	160.0
160.12309	296.0
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162.13763	200.0
163.05194	176.0
163.11266	284.0
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163.66174	20.0
165.0865	216.0
167.01804	240.0
167.10818	520.0
167.65839	20.0
168.14781	180.0
169.10188	184.0
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170.10492	132.0
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171.11465	260.0
172.06812	20.0
172.10274	204.0
172.14114	192.0
172.63707	96.0
173.09584	188.0
173.13179	400.0
174.96698	152.0
175.11954	232.0
175.15004	228.0
175.6698	144.0
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177.1189	248.0
177.16574	368.0
178.08102	176.0
179.10918	208.0
179.14713	304.0
179.23158	52.0
180.09494	208.0
180.58882	20.0
180.73045	64.0
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185.05077	184.0
185.09404	156.0
185.13562	960.0
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186.069	208.0
187.10904	236.0
187.14766	912.0
188.11655	280.0
188.14677	236.0
189.09305	196.0
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190.12047	196.0
190.13966	268.0
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190.58675	96.0
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192.18462	124.0
192.36931	124.0
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195.11148	212.0
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196.14584	196.0
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199.14883	588.0
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200.14388	260.0
200.14955	188.0
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204.10995	256.0
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209.62254	60.0
210.13231	48.0
211.14601	824.0
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212.16307	368.0
212.43825	72.0
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235.21109	336.0
236.15614	148.0
236.18059	68.0
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END IONS

BEGIN IONS
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PEPMASS=455.352892
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0686; sirius atomic difference: 7C, 8H, -1O; buddy atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002P3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002P3
SCANS=1399
ADDUCT=[M+H]+
EXACTMASS=454.3455925
FORMULA=N/A
SPLASH=splash10-0a6r-0577900000-f02eb52ae68cb03c1e52
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=455.353074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.0688; sirius atomic difference: 7C, 8H, -1O; buddy atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002P4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002P4
SCANS=1400
ADDUCT=[M+H]+
EXACTMASS=454.34577394
FORMULA=N/A
SPLASH=splash10-0a6r-0696800000-ae3c5f9eb5fb7fbd6939
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1926.95532	20.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002P5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002P5
SCANS=1401
ADDUCT=[M+H]+
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SPLASH=splash10-0avi-4941200000-f25c03bdcdbdfff405a3
MS2_EXPLAINED_INTENSITY=N/A
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257.19443	4579.6
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269.22653	34267.3
271.20554	11676.8
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279.21115	18737.9
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283.24054	30259.4
291.21194	6882.8
293.22681	17514.1
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297.22186	10321.6
297.25674	9655.6
299.23743	18496.8
301.25323	11318.4
306.23465	13732.6
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311.23648	9119.5
321.25659	47050.1
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325.25165	10468.1
326.26083	9814.9
335.27411	13592.1
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349.29028	6574.8
379.33551	5951.6
390.32782	21708.2
405.35208	81709.6
423.36203	187882.8
455.33072	5934.4
455.38937	72471.2
END IONS

BEGIN IONS
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PEPMASS=455.388367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 76.1041; sirius atomic difference: 8C, 12H, -2O; buddy atomic difference: 8C, 12H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002P6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002P6
SCANS=1402
ADDUCT=[M+H]+
EXACTMASS=454.3810667
FORMULA=N/A
SPLASH=splash10-0a4i-1942400000-e0ee485b1579e02f6fd1
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
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BEGIN IONS
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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82.07315	3607.3
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311.23602	11599.2
313.18079	5765.8
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315.16	5038.6
315.19498	15075.5
315.23151	7489.3
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319.20441	8719.3
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323.19797	6840.2
323.23587	11542.9
325.21497	9175.8
325.25174	7834.0
327.19302	8775.2
327.23102	13896.8
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331.18896	4604.2
331.22461	3869.1
331.26248	4492.1
333.21909	7053.6
333.25583	5968.7
335.23383	4593.1
335.27087	3035.1
337.21451	12170.2
337.25076	5793.2
339.23029	6579.9
341.21063	8964.2
341.2467	9548.3
343.22565	3505.9
345.24466	4305.5
351.19427	3435.4
351.23004	9864.7
351.26697	17483.9
353.24567	3223.0
353.28378	4862.9
355.22607	19343.2
355.26352	4566.5
357.24115	5418.6
359.25928	5852.6
361.24936	4098.8
361.28897	3720.7
363.26807	6212.6
365.245	8043.8
369.20184	3594.7
369.24146	7185.2
369.27786	10085.8
371.22055	3576.3
375.26407	3552.9
375.30447	6945.7
377.28287	4639.4
379.25906	3243.4
379.29828	7503.7
381.27667	3238.6
383.21777	3922.2
383.29697	4012.1
385.28741	3801.1
393.27069	5035.0
393.31946	18077.3
397.19739	4421.7
397.30835	8142.3
403.29745	27919.7
403.33826	5865.5
409.30576	4868.5
411.32889	14604.7
421.30734	69953.0
429.33649	4211.5
439.31851	145445.0
447.34479	10717.3
448.3479	2986.7
457.33014	177233.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002P9
PEPMASS=457.330872
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.0466; sirius atomic difference: 1C, 6H, 2N, 2O; buddy atomic difference: 6C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002P9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002P9
SCANS=1405
ADDUCT=[M+H]+
EXACTMASS=456.32357181
FORMULA=N/A
SPLASH=splash10-0a4r-0864900000-6b331ca6e4058b86c640
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PA
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END IONS

BEGIN IONS
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COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PB
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PC
PEPMASS=457.331808
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.0475; sirius atomic difference: 6H, 4N, 1O; buddy atomic difference: 6C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PC
SCANS=1408
ADDUCT=[M+H]+
EXACTMASS=456.32450828
FORMULA=N/A
SPLASH=splash10-0a4i-0675900000-162115463a1a090aedf1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.0714; sirius atomic difference: -1C, 6H, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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1803.1593	152.0
1807.39966	20.0
1844.27576	20.0
1875.49255	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PG
PEPMASS=457.358934
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.0746; sirius atomic difference: 2C, 10H, 2N, 1O; buddy atomic difference: 9C, 6H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PG
SCANS=1412
ADDUCT=[M+H]+
EXACTMASS=456.35163368
FORMULA=N/A
SPLASH=splash10-0a4i-0564900000-9d9372f1333413c73c90
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PH
PEPMASS=457.362354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.0781; sirius atomic difference: 2C, 10H, 2N, 1O; buddy atomic difference: 2C, 10H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PH
SCANS=1413
ADDUCT=[M+H]+
EXACTMASS=456.3550539
FORMULA=N/A
SPLASH=splash10-0a4i-0464900000-c2bf16cd21f64c5da9f4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.0835; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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SPECTRUMID=GNPS2LIB000000002PI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PJ
PEPMASS=457.365346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.081; sirius atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PJ
SCANS=1415
ADDUCT=[M+H]+
EXACTMASS=456.35804618
FORMULA=N/A
SPLASH=splash10-0a4i-0654900000-419bdaf59a5a2d4acbcd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PK
PEPMASS=457.367221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.0829; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PK
SCANS=1416
ADDUCT=[M+H]+
EXACTMASS=456.35992071
FORMULA=N/A
SPLASH=splash10-000b-0960100000-d3b4e8ad161c2c116f2e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PL
PEPMASS=457.366902
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=46.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.0826; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PL
SCANS=1417
ADDUCT=[M+H]+
EXACTMASS=456.35960221
FORMULA=N/A
SPLASH=splash10-052r-1951300000-0addfc0aa737a1fde880
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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80.0583	53.0
81.07153	277.0
82.07419	73.0
83.04744	48.0
83.08588	98.0
85.06335	64.0
85.0988	34.0
88.10675	36.0
89.05967	307.0
91.00932	62.0
91.05209	150.0
93.06905	226.0
94.0733	22.0
95.08502	1119.0
96.04063	44.0
96.08749	84.0
96.73844	11.0
98.97471	32.0
101.0596	40.0
103.36942	40.0
105.04648	129.0
105.06922	180.0
106.98257	14.0
107.08485	566.0
108.08925	63.0
109.10107	424.0
110.10536	59.0
111.07936	469.0
112.08213	28.0
115.052	33.0
117.06966	75.0
119.05474	58.0
119.08467	359.0
121.06474	35.0
121.10068	716.0
122.11148	40.0
123.08209	11.0
123.11727	370.0
123.54301	26.0
123.56705	14.0
125.09704	121.0
126.05567	42.0
127.03808	103.0
127.14051	36.0
128.06619	57.0
129.06798	164.0
129.09131	32.0
130.07698	96.0
131.09891	30.0
133.07809	57.0
133.10223	448.0
133.55878	34.0
134.08871	36.0
134.10541	52.0
134.2243	32.0
135.09059	47.0
135.11696	843.0
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135.22549	16.0
135.29108	23.0
135.46892	18.0
136.12051	74.0
136.8976	21.0
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137.12636	44.0
138.14087	34.0
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149.09398	67.0
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156.08896	65.0
157.10124	43.0
158.10957	64.0
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160.12399	59.0
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163.11169	92.0
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164.1535	41.0
165.12524	17.0
165.14612	56.0
165.25298	28.0
166.09068	77.0
167.1048	15.0
167.14664	45.0
168.10776	35.0
169.09805	75.0
169.12263	37.0
169.19894	45.0
169.42516	39.0
171.11261	87.0
171.21478	15.0
172.11269	35.0
172.12857	37.0
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174.13641	85.0
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187.14613	192.0
188.15012	36.0
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189.09552	61.0
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190.1613	56.0
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191.41254	21.0
192.14323	31.0
192.18265	51.0
193.15839	438.0
194.78511	17.0
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195.17833	115.0
196.12743	25.0
196.65376	32.0
197.14026	39.0
197.29475	22.0
198.12427	16.0
198.45184	26.0
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199.15388	20.0
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210.07544	35.0
210.13976	29.0
211.14568	29.0
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215.13715	22.0
215.17906	158.0
216.14792	25.0
216.1799	86.0
217.16348	60.0
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219.1729	534.0
219.21342	107.0
220.1803	58.0
221.14812	28.0
221.18587	181.0
221.8726	16.0
222.19502	21.0
223.1004	20.0
223.17102	61.0
224.15678	30.0
225.13205	63.0
227.18117	154.0
229.19484	158.0
231.17326	187.0
233.18716	189.0
234.19145	25.0
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236.15155	29.0
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238.14429	61.0
238.19241	36.0
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243.21727	62.0
244.18025	40.0
244.20934	73.0
245.13304	50.0
245.19138	305.0
247.17319	25.0
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248.20999	21.0
249.18134	104.0
250.19556	36.0
251.17212	24.0
251.20424	112.0
253.16476	25.0
253.19231	32.0
255.13591	17.0
255.20877	64.0
257.22339	108.0
259.20233	78.0
259.24948	30.0
261.18307	22.0
261.22229	83.0
263.19989	703.0
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264.20319	80.0
265.21024	72.0
266.133	15.0
266.27972	29.0
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269.62408	11.0
271.15463	23.0
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275.14923	44.0
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283.24316	48.0
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287.23688	214.0
288.01456	33.0
289.21494	97.0
290.21506	22.0
291.23425	267.0
295.20432	20.0
297.2157	26.0
298.14636	31.0
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300.26178	27.0
301.21939	46.0
301.2594	24.0
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383.3244	22.0
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393.21591	20.0
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397.34283	45.0
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403.32663	69.0
404.33984	34.0
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409.04117	19.0
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410.35349	78.0
410.60977	14.0
411.36182	164.0
412.12177	21.0
412.36121	21.0
415.31784	21.0
415.35446	32.0
419.21658	20.0
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423.35611	41.0
425.41052	20.0
427.35916	109.0
428.3573	42.0
437.36218	27.0
438.0827	30.0
439.21124	24.0
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440.90695	14.0
441.03433	11.0
441.36835	71.0
447.89764	12.0
454.29889	27.0
455.32596	38.0
455.92923	42.0
456.28802	28.0
456.39288	29.0
457.2486	41.0
457.3233	125.0
457.36865	1022.0
457.69855	21.0
458.26382	27.0
458.36591	377.0
458.42117	26.0
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459.73245	30.0
460.78387	23.0
461.30481	50.0
464.28036	29.0
465.25613	14.0
467.43555	15.0
473.3566	15.0
481.26797	25.0
487.56332	20.0
525.28619	36.0
546.88452	13.0
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571.32007	22.0
605.42151	39.0
613.3512	75.0
617.31567	49.0
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689.36981	32.0
693.48279	60.0
694.45709	25.0
701.38776	22.0
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737.49591	27.0
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778.4176	22.0
781.51978	18.0
782.52203	56.0
783.4978	17.0
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825.55518	45.0
826.52625	22.0
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871.59894	19.0
900.78455	23.0
903.56201	20.0
905.95953	14.0
1359.52795	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PM
PEPMASS=457.367669
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.0834; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PM
SCANS=1418
ADDUCT=[M+H]+
EXACTMASS=456.360369199357
FORMULA=N/A
SPLASH=splash10-052s-1941100000-6a178329b524ecc05825
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.8166	7360.9
55.05501	22802.7
57.0707	21610.0
65.03921	9968.1
67.05504	31554.6
67.57908	8234.2
69.03416	26797.5
69.07066	49382.2
71.04984	55264.4
73.06556	20468.1
77.03976	11736.4
79.05467	13356.9
81.07046	208023.4
83.04968	102929.3
83.08611	55015.1
85.06531	18590.0
91.05496	14119.5
93.07039	91265.0
94.95307	8810.5
95.08601	451967.2
97.06515	19680.8
97.1018	53478.3
99.08102	28622.2
105.07021	120706.1
107.08582	312991.7
109.06506	42707.4
109.10151	437358.3
111.08076	396200.5
111.11723	12084.5
113.09625	22400.0
113.68219	9018.8
119.08575	205960.8
121.06489	9771.5
121.10136	560075.2
122.44306	10470.4
123.08038	44281.2
123.1171	273142.5
125.09604	82242.5
127.11184	42664.9
131.08505	46084.7
133.10127	285905.9
135.08069	10194.8
135.1169	573888.9
137.09622	23415.5
137.13249	105567.9
139.11185	46721.1
141.0907	27917.3
143.08693	10089.5
143.10669	77170.1
145.0899	12882.7
145.10118	168842.3
147.10512	19868.7
147.11684	424948.5
149.1326	462687.8
151.1116	81394.9
151.14807	22739.8
153.12714	35599.4
157.10121	51259.2
159.11681	291629.9
161.09554	13581.3
161.13251	455328.9
163.11241	54086.0
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165.12732	132411.3
165.16371	15932.0
167.14304	10556.0
171.11688	49850.1
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173.13249	197676.8
174.97366	9770.3
175.11215	19192.9
175.14819	256390.4
177.12769	93599.7
177.16379	244857.1
179.1427	79972.9
179.17874	12955.8
181.12224	53952.2
183.11731	11118.7
183.13757	14949.8
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187.13193	18543.5
187.14824	282329.0
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191.14305	21816.8
191.17928	167774.2
193.1591	34109.2
195.13759	10005.9
197.13327	18607.2
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199.14842	129697.9
201.16374	413673.6
203.14345	32924.6
203.1795	464154.0
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207.17432	375594.8
207.18973	5850.0
211.14882	23041.9
213.1635	160597.1
213.18201	16049.3
215.14651	14668.0
215.17944	345274.4
217.15958	91835.8
217.19499	153337.2
219.15475	17210.5
219.17448	265273.2
221.15465	15075.7
221.18996	79016.9
223.16925	43801.2
225.16351	22708.6
227.18088	50604.7
229.15907	12547.8
229.19548	45506.1
231.17435	138898.6
231.21048	22099.9
233.18994	238309.8
235.16899	34987.8
235.20505	18997.1
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237.20752	10907.8
239.1794	31129.3
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245.18962	31632.4
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249.18448	60107.7
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253.19469	40982.9
255.20996	58088.4
257.18945	25062.0
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259.20514	40756.4
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269.22543	34743.6
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273.22067	31757.2
277.21463	14128.2
281.22601	36023.1
283.242	40478.4
285.22144	24165.8
293.22653	21019.9
295.24133	45340.6
297.22372	12431.3
297.25729	35233.8
307.24261	23940.2
309.25754	32418.9
311.23804	18644.8
311.27271	25035.3
313.25272	49224.6
313.28662	16513.9
315.26724	17870.5
321.25616	21260.3
323.27362	126529.2
325.25214	26270.8
325.28979	40200.9
327.26782	35847.3
331.26312	13288.6
337.28946	22866.2
339.26764	26134.9
339.30591	16079.8
341.28366	270592.4
343.2998	53982.3
345.28021	13508.1
349.28925	87047.5
353.28171	12363.3
355.30057	89308.9
357.27695	13092.9
359.29132	11438.4
363.30472	20904.5
365.28296	29223.9
367.29977	332724.2
381.31451	29647.9
383.29434	17792.7
385.31021	153737.2
397.30957	16296.8
399.32535	56617.4
403.33688	27211.8
409.34698	41603.0
411.36334	26158.5
421.34634	211406.2
427.35614	83024.6
439.35724	544356.9
446.77368	10886.7
457.36755	436663.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PN
PEPMASS=457.367309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.083; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O); spectral match to CCMSLIB00005724885, (1R,3aS,9bS,11aR)-7-hydroxy-1-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PN
SCANS=1419
ADDUCT=[M+H]+
EXACTMASS=456.360009094419
FORMULA=N/A
SPLASH=splash10-0a4i-1940300000-013a2030e40f49db3a47
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.81681	11146.7
50.81879	37278.9
52.26799	11338.5
55.05511	24702.9
57.07056	29141.5
59.0497	20300.7
64.71876	12726.7
67.05486	44845.9
69.07056	126711.7
71.04966	39853.7
73.02888	13137.0
79.05486	18098.6
81.07038	145516.9
83.04977	27872.4
83.08594	84734.1
84.63468	12912.1
85.06521	33529.2
91.05442	18116.6
93.07043	69175.8
95.08594	323694.8
97.065	22927.8
97.10142	66476.5
99.08076	117317.4
105.07009	89931.9
107.08586	195903.5
109.10144	640761.0
109.109	21720.8
111.08057	58498.8
111.11679	41034.7
113.09603	22935.4
115.07556	23463.4
117.07014	27329.8
119.08557	146953.2
121.09328	20108.7
121.10134	228455.6
123.08035	16309.2
123.11688	245588.5
125.09639	77597.6
127.11184	235544.6
131.08559	78338.2
133.1013	173147.2
135.11687	188682.5
137.0966	22866.8
137.13258	75977.0
139.11124	32568.7
141.1275	105029.5
143.08583	34685.8
143.10652	53126.2
145.04973	29501.5
145.1013	146709.6
147.1167	248463.6
149.13229	170194.5
151.11166	25883.6
151.14809	31579.3
153.12708	59489.3
157.10071	66789.5
159.11681	222809.4
161.13235	229044.1
163.11147	42693.3
163.14812	106033.4
165.12743	44404.8
167.14293	30977.1
169.10205	16418.8
171.11679	76901.9
173.13228	214893.4
175.1118	25966.5
175.14813	242286.1
177.12712	84388.8
177.16341	144445.2
179.01486	13501.9
179.14333	31944.5
183.11688	42712.7
185.13235	130317.5
187.14798	188780.0
189.12689	47748.1
189.16351	226155.8
191.14243	76672.9
191.17941	90535.2
193.15926	27659.2
193.1947	14080.2
197.13261	41164.5
198.23138	16283.1
199.14847	97758.7
201.12723	26342.7
201.16379	177924.4
203.14311	90311.6
203.17931	142472.9
205.15892	80293.4
205.19534	31181.7
207.13831	19245.7
207.17509	72993.5
211.1476	56314.0
213.16322	96797.5
215.14397	16060.6
215.17975	136999.5
217.15895	68962.6
217.19444	111494.8
219.17445	69191.9
219.21219	17584.1
221.15359	30671.5
221.19	71719.2
223.20546	22740.3
225.16394	40943.2
227.18005	74764.3
229.16031	20550.5
229.19502	58247.5
231.17339	61981.4
231.20956	31961.0
233.19034	81425.8
235.20468	18424.4
239.17894	41656.9
241.19481	43341.0
243.17381	30549.8
243.21002	46150.5
245.18962	109890.3
247.20454	17418.1
249.18346	24838.8
253.19482	46213.8
255.21063	33767.9
257.18982	35988.8
257.2276	33267.2
259.20605	21546.9
261.21979	26180.2
263.23813	22971.8
267.21057	58193.0
269.22629	47907.0
271.20551	81898.0
273.22165	28221.5
279.20978	21934.5
281.22681	48076.8
283.24057	37276.9
285.22131	42778.6
287.23383	21768.8
289.21573	26575.4
295.24152	41807.7
297.22208	17381.8
299.23779	35568.2
301.24985	21525.8
307.24289	16966.6
309.25732	19647.3
311.23734	43806.3
313.25217	62990.5
321.25671	19763.6
325.25491	17886.5
327.26785	29658.1
331.26352	16177.3
335.27191	23784.0
339.2684	19639.6
341.28287	19825.9
351.26724	21353.9
353.28336	39523.3
355.29938	28247.2
363.30563	31291.0
381.3158	120865.0
391.33542	25566.5
393.35098	20961.6
395.32974	47152.8
399.32111	21986.5
403.33835	75189.6
409.34543	144297.8
411.36426	21747.9
413.34207	35221.6
421.34641	462326.6
439.35638	615766.0
439.41711	26815.8
457.36703	800233.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PO
PEPMASS=457.3673
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.083; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O); spectral match to CCMSLIB00006118239, Oleanolic acid - 40.0 eV [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PO
SCANS=1420
ADDUCT=[M+H]+
EXACTMASS=456.36
FORMULA=N/A
SPLASH=splash10-05aj-2941100000-650cf450c68ccbf8afeb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.99129	2290.7
77.01669	2579.5
77.03889	5881.0
79.05438	63310.7
79.05869	4574.1
81.03378	5103.9
81.07003	284135.6
82.07345	5233.0
83.04927	39205.7
83.08565	335681.3
84.08905	4846.0
85.02861	7812.2
85.0648	41910.3
85.1013	46825.2
86.09638	3259.6
89.05972	3741.4
91.05417	62514.1
93.06512	2810.3
93.06988	168070.3
95.04917	44416.2
95.08551	339471.8
96.08878	8566.5
97.05865	4186.7
97.06483	81778.0
97.1012	243884.7
98.10445	3252.1
99.04401	29237.4
99.08043	30992.9
99.117	3488.5
101.05977	7123.2
103.05449	3045.6
105.0699	158260.7
107.04914	13716.9
107.08552	306197.5
108.08851	6589.9
109.02826	4889.3
109.0648	77757.9
109.10119	322644.6
110.10475	7631.8
111.04393	11334.6
111.08044	68855.4
111.10938	4279.0
111.11678	57393.2
111.86163	2708.3
113.05983	8906.3
113.09605	55292.6
115.05425	4688.3
115.07555	5436.2
117.06994	31647.7
119.04932	8726.2
119.08553	195098.0
120.0889	3618.1
121.06474	75269.9
121.10115	248768.5
122.10466	5999.4
123.04391	7941.4
123.08051	71788.8
123.11673	190348.9
125.05989	20678.5
125.09605	100462.1
125.13239	18362.8
126.09915	3052.5
127.07535	17931.7
127.11156	43148.8
128.0621	8705.6
129.0696	21655.9
129.09061	4486.6
131.08551	97721.8
133.06493	25562.9
133.10114	189847.5
134.10445	3980.7
135.08038	67544.9
135.11676	183647.3
137.05975	18075.1
137.09613	49090.2
137.13243	148228.5
139.07553	28937.5
139.11165	30037.1
139.14804	15928.5
141.07018	10573.1
141.09079	7647.2
141.12753	17197.2
142.07767	5292.9
143.08543	66364.3
143.10663	8971.7
144.09314	3627.8
145.06479	17682.3
145.10115	180216.5
147.08037	56423.1
147.11681	167338.8
148.11984	4432.3
149.05991	9778.9
149.09619	63111.5
149.13248	111936.5
151.07549	26436.5
151.11171	53825.8
151.14804	37553.1
153.05487	4651.9
153.07048	5105.4
153.09082	19501.0
153.12735	32524.0
154.08624	8090.4
155.07149	4008.7
155.08557	36714.3
155.1068	10910.3
155.14296	21038.1
156.09317	6945.2
157.0656	3182.9
157.10126	129636.4
157.12149	5018.5
158.10806	5127.3
159.08072	47469.9
159.11682	174882.3
161.05981	8600.5
161.09612	85992.5
161.13248	135116.4
162.13588	3593.6
163.07498	19462.7
163.1118	47900.7
163.1481	77841.4
165.0558	2979.7
165.09106	22178.4
165.1275	37443.7
165.16321	13473.6
167.06987	8757.1
167.0856	12921.1
167.1071	8629.7
167.14372	7199.7
168.09381	3739.0
169.08698	4327.9
169.10133	57085.4
169.12267	11321.3
171.08011	24236.8
171.11679	120651.9
171.13832	4877.3
172.12093	4155.7
173.09612	119090.3
173.13254	134640.3
174.13753	3028.2
175.07597	12820.3
175.11195	68897.6
175.14812	95994.4
177.09117	28083.4
177.12741	45745.0
177.16377	42753.6
179.07071	5721.6
179.08563	6162.8
179.10643	17757.1
179.14281	33525.9
179.1795	6250.1
181.08551	4160.0
181.10124	28333.6
181.12239	8003.8
181.1586	5915.6
182.10672	3222.3
183.08105	5981.2
183.11688	76160.1
183.13449	5390.4
184.0872	4449.5
185.09631	36923.1
185.13245	84483.3
186.13927	5600.6
187.07564	8764.4
187.11198	58311.1
187.14819	90322.8
189.09123	34622.1
189.10704	4425.5
189.11018	4918.0
189.1274	50945.7
189.14369	4559.2
189.14717	4731.6
189.16364	57568.9
191.07005	3686.5
191.10681	61444.9
191.14319	35475.8
191.1794	32967.9
193.08633	5259.4
193.10167	14209.5
193.12245	13137.6
193.15906	21532.9
194.1087	4422.7
195.10069	5487.3
195.11687	43514.4
195.13638	7077.8
195.17328	4792.2
196.12505	6254.8
197.09642	16823.7
197.13239	78572.2
198.10362	4487.3
198.14044	15194.9
199.11176	45617.7
199.1481	75582.0
201.09106	11149.8
201.12753	48588.5
201.16348	58241.4
203.10663	26890.9
203.1433	47323.0
203.17943	35937.3
205.08597	11618.8
205.12138	16649.8
205.15919	16873.0
205.19501	14557.0
207.10101	7645.9
207.11752	19455.4
207.1382	9511.9
207.17384	15043.2
207.21005	4745.8
209.09663	7153.8
209.11516	3799.2
209.13333	50214.3
209.15349	9955.4
210.14101	3204.2
211.11301	25494.2
211.14812	75165.6
211.16809	5149.6
212.1548	6872.9
213.09357	6252.0
213.12843	46202.8
213.16365	99313.3
214.16966	3926.8
215.10922	15599.2
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215.17932	58479.6
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217.15872	35766.6
217.19464	30529.5
219.10066	6297.5
219.13771	17864.9
219.17473	11110.5
219.21037	6891.4
221.13261	23459.4
221.15385	8878.5
221.18932	6216.1
222.13873	5909.6
223.1138	14856.9
223.14871	44220.5
223.16841	4118.9
224.15694	3879.6
225.09132	5784.4
225.12814	32495.4
225.1637	53588.5
226.13388	8085.4
227.10649	7742.8
227.14346	52868.5
227.17915	61246.2
229.12415	21454.3
229.15967	36844.3
229.19514	64967.4
231.13919	27513.2
231.17438	56221.0
231.20946	20922.9
233.13367	4211.2
233.15352	23993.3
233.18996	13481.9
235.13243	14904.2
235.14897	14683.5
235.17018	9919.5
236.15422	4629.7
237.12662	11738.2
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239.10718	5876.6
239.14311	29142.2
239.17899	46477.3
241.12253	17049.0
241.15862	34546.5
241.19467	39629.4
243.13791	29792.6
243.17416	28721.4
243.21031	14757.4
245.11505	3630.5
245.15421	33950.2
245.19012	21817.8
245.22652	9209.8
246.14052	3412.9
247.14886	7899.0
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247.20541	20405.4
249.1637	17847.9
249.18617	5985.0
250.17166	3181.1
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251.18109	28916.2
253.12149	6273.6
253.16246	27950.7
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254.16313	3534.1
255.13837	12268.2
255.17419	27676.8
255.21092	29722.1
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261.14978	12602.2
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263.16068	45652.1
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265.16132	19556.6
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271.14334	3099.6
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275.1651	9269.8
275.20108	8545.6
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277.19437	11236.6
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283.20581	46550.4
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285.15173	6965.5
285.18533	33884.5
285.22128	48875.8
285.25241	5145.1
287.16672	8360.8
287.20081	30013.5
287.23651	18956.9
289.1799	7204.2
289.21771	3802.1
291.17554	5412.9
291.2066	14718.2
293.19003	7974.0
293.22577	11254.3
294.19751	4166.5
295.17215	6267.5
295.20557	29722.3
295.24222	20986.1
297.15005	6740.7
297.1853	14280.6
297.22131	23532.8
297.25757	10707.9
299.16422	15941.7
299.20056	46956.7
299.237	40436.8
299.26978	3195.0
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301.21695	147471.1
301.2515	6626.1
303.19711	7106.2
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305.19019	5467.4
305.22003	5315.3
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317.24792	33190.2
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323.19977	13336.2
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329.21429	3978.9
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331.22681	13431.8
331.26001	15452.9
333.21902	4243.3
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335.27585	4758.7
337.21463	14094.8
337.25446	13956.5
339.23105	5677.1
339.26758	9527.5
341.21011	8574.4
341.24753	34013.0
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343.22665	6063.8
343.26385	13153.6
345.24338	15718.9
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347.2023	3875.0
347.24283	15732.5
349.28918	5271.1
351.23117	5721.6
351.26807	32722.7
353.2464	5404.4
353.28259	6419.7
355.22614	7985.0
355.26324	17562.6
355.30002	4563.6
357.2789	13008.5
359.25717	5896.3
359.33109	4806.1
361.28714	5004.8
363.26755	5379.9
365.24448	4619.6
365.28378	10617.8
367.2579	3656.6
367.2998	6812.3
369.24063	7898.2
369.27975	37011.1
373.27481	5331.5
375.26352	4875.0
375.30621	8064.7
377.28284	3645.1
377.32397	3788.9
379.26151	83713.9
379.30038	11500.0
380.30435	3442.7
381.27737	7593.7
381.31757	6415.5
383.25415	4257.4
383.29559	7305.1
383.44696	3899.3
385.28537	3710.4
387.29059	7977.7
393.284	4174.5
393.31668	27634.1
393.35574	3439.1
395.29196	14425.1
397.26733	5429.2
397.31567	14799.9
403.29651	32028.6
403.33884	9398.2
409.30545	6512.8
409.35251	5453.3
411.32672	20289.9
411.37097	5524.9
421.30261	107684.1
421.35135	50347.1
439.31787	161957.3
439.36099	141740.5
447.34601	20105.4
448.35391	6274.9
457.31738	173039.2
457.37094	183416.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PP
PEPMASS=457.36757
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.0833; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O); spectral match to CCMSLIB00006118239, Oleanolic acid - 40.0 eV [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PP
SCANS=1421
ADDUCT=[M+H]+
EXACTMASS=456.360270443224
FORMULA=N/A
SPLASH=splash10-0ab9-2930100000-02c2cbab6cfead4041f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01848	1668.3
55.05475	13443.5
55.05677	1446.5
56.92031	1360.2
57.07043	7250.6
59.04961	2210.9
63.38949	1418.9
64.34123	1560.2
67.05457	13619.4
68.04497	1705.8
69.07024	40219.5
71.04955	6853.9
71.08582	5290.5
79.04111	1756.4
79.05472	8147.5
81.07014	47966.3
83.04943	5974.8
83.08582	18303.5
85.06499	8566.5
85.10145	3872.7
91.05444	5858.4
93.06995	26031.1
95.04929	2654.3
95.08566	70337.6
97.06489	29584.0
97.10148	12234.9
99.04395	2412.3
99.08049	13081.6
105.06988	21984.3
107.08566	53913.7
107.09303	2975.0
108.08868	2120.7
109.06488	24678.2
109.10129	75886.3
111.08054	12809.4
111.11707	6016.3
113.05978	2917.9
113.09617	5264.4
117.07008	3385.9
119.08564	43552.3
121.06506	12756.1
121.10124	56523.5
123.08053	16430.5
123.11686	46956.6
125.05956	2079.3
125.0963	16464.9
125.13334	1963.3
127.0752	3372.5
127.11195	12226.9
131.08577	11420.4
133.0649	4848.6
133.10129	42470.6
134.10394	1801.2
135.08095	12256.5
135.11687	51794.1
135.12732	2567.4
137.06001	2089.7
137.09644	9861.6
137.13257	16218.5
139.07553	5414.8
139.11171	5475.1
143.08582	5014.8
145.10136	28239.9
147.08044	9218.3
147.11691	40786.3
148.48213	2086.5
149.09644	17343.3
149.13252	31124.2
151.07501	2283.8
151.11172	12362.7
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153.09131	3706.7
153.12712	6295.3
155.08636	2754.5
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159.0658	4168.8
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165.09064	4899.3
165.12755	5915.9
167.10701	6449.6
167.14325	3287.1
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171.117	14384.7
173.09686	13738.6
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177.09198	2198.0
177.12766	7737.4
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187.11183	11440.5
187.14821	26992.4
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191.10703	2812.9
191.14337	9480.6
191.1795	13664.9
193.12187	2811.7
193.15897	4208.9
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195.11691	4744.1
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199.09579	2959.8
199.11194	5256.1
199.14841	12193.1
201.09035	2436.3
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201.16389	17476.0
203.10695	3557.4
203.14366	14798.6
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203.17943	17258.5
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207.13873	2933.8
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237.16388	3644.0
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241.15875	4446.9
241.19527	6575.1
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243.1747	13776.2
243.21083	2943.3
245.15306	2808.4
247.16939	4846.8
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251.14255	2887.3
251.17995	3592.2
253.1192	2309.1
253.15923	3505.2
253.1949	3260.6
255.17412	6868.6
255.21188	4262.7
257.19012	3832.5
259.1691	3896.7
261.18567	7826.3
265.19513	4296.3
267.17468	5078.3
267.21152	2855.3
269.19083	5931.7
269.22629	4000.8
271.16901	3099.4
271.20554	6246.8
273.18527	6270.3
275.20102	2753.9
277.1954	2964.7
279.21051	3247.2
281.22601	3300.2
283.20438	3179.8
283.24057	2438.3
285.18475	11632.4
285.22116	4777.2
287.16699	2464.4
287.20062	7007.4
289.21719	2045.7
295.17108	2167.1
295.20334	2929.5
295.24158	2338.8
297.22119	3798.8
299.20074	3982.1
299.23666	5489.9
303.2316	6028.1
307.24268	1952.0
311.23639	3955.1
313.18164	2055.7
313.21588	5576.8
313.25095	3382.6
315.23227	12652.5
317.24799	2790.3
321.25772	2343.1
323.27487	2011.8
325.2547	2278.3
327.23114	2503.3
329.24783	43800.7
339.26849	7713.7
353.28339	2710.4
355.26138	2103.1
357.27951	7806.4
363.26733	2468.2
379.26154	2521.1
381.31549	2286.8
393.31754	3332.1
403.29736	3589.8
411.32858	3518.8
416.35297	6782.6
421.3038	16949.7
421.35037	7650.1
439.31158	14579.4
439.3576	40479.4
457.31223	15285.8
457.36688	70029.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PQ
PEPMASS=457.368052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.0838; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PQ
SCANS=1422
ADDUCT=[M+H]+
EXACTMASS=456.36075216
FORMULA=N/A
SPLASH=splash10-06tk-0940000000-0b79e32c3e4aeb6d713e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0546	111.0
81.07027	358.0
83.08344	159.0
85.02866	114.0
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105.06937	1163.0
107.08421	1446.0
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119.08562	1151.0
120.08683	176.0
121.06305	87.0
121.10015	1328.0
122.10651	138.0
123.08004	167.0
123.11684	582.0
125.09518	200.0
129.06979	98.0
130.07857	83.0
131.08501	482.0
132.08696	138.0
133.1004	1744.0
134.10361	296.0
135.11598	1289.0
136.11748	90.0
137.09819	97.0
137.1301	254.0
139.10959	123.0
143.08607	91.0
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147.11574	1559.0
148.1212	209.0
149.09607	108.0
149.13202	1528.0
150.13283	321.0
151.11209	268.0
155.08684	85.0
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159.11612	2291.0
160.11966	392.0
161.13257	1986.0
162.13509	326.0
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163.14621	632.0
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165.09265	130.0
165.1256	75.0
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171.11554	448.0
172.11911	103.0
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186.13516	228.0
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191.14543	184.0
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199.14659	725.0
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201.16318	1762.0
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203.14093	151.0
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225.16373	233.0
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231.16986	222.0
231.20045	87.0
232.17517	90.0
233.19	761.0
237.17105	90.0
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240.17786	77.0
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242.19986	181.0
243.17445	106.0
243.21111	159.0
245.19156	384.0
247.20335	199.0
249.18451	78.0
253.19923	124.0
255.17256	76.0
255.20694	148.0
257.22662	87.0
259.20538	121.0
261.22202	75.0
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269.22562	136.0
271.20276	81.0
273.22089	270.0
281.22336	126.0
283.24268	176.0
285.21716	179.0
286.22769	93.0
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295.23981	103.0
297.25577	129.0
299.23608	94.0
307.24173	83.0
311.2374	145.0
313.25006	120.0
325.24976	151.0
363.30478	80.0
381.3161	279.0
403.3381	85.0
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410.34967	146.0
413.26132	234.0
414.27582	86.0
421.34622	493.0
422.34732	219.0
427.35602	95.0
439.35645	598.0
440.35574	222.0
455.311	198.0
457.29596	164.0
457.33191	223.0
458.32272	92.0
458.38315	357.0
459.38498	175.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PR
PEPMASS=457.36775
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.0835; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PR
SCANS=1423
ADDUCT=[M+H]+
EXACTMASS=456.36045032
FORMULA=N/A
SPLASH=splash10-0a4r-0762900000-82bfba7b9fc7e133cec5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05051	40.0
81.0681	22.0
88.03882	25.0
96.0888	42.0
97.0637	30.0
99.04859	30.0
107.08397	85.0
109.10001	73.0
117.07111	25.0
118.08782	26.0
119.08739	217.0
120.09011	41.0
121.06583	25.0
121.10124	51.0
122.10368	24.0
124.7753	15.0
129.0554	21.0
130.06685	20.0
130.88756	18.0
132.0892	19.0
133.10013	20.0
135.08109	111.0
135.1163	24.0
138.12428	26.0
138.52992	31.0
139.10776	30.0
144.09186	26.0
145.10115	20.0
147.11646	151.0
149.10007	27.0
149.13455	88.0
149.35402	26.0
150.12802	21.0
151.07698	26.0
153.12869	31.0
155.10529	23.0
157.09854	35.0
158.10583	17.0
159.08479	26.0
159.11601	18.0
160.11977	20.0
161.13327	55.0
162.13556	25.0
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166.50958	26.0
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168.09702	22.0
168.95628	23.0
169.10229	24.0
171.1188	16.0
173.1311	78.0
175.15147	114.0
177.16745	72.0
178.12726	11.0
180.1851	48.0
183.10091	24.0
184.0712	60.0
184.12042	28.0
185.04521	27.0
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187.14561	19.0
189.16647	86.0
190.1684	22.0
191.11467	29.0
191.18059	204.0
193.13841	25.0
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198.12219	20.0
201.16647	20.0
202.16779	49.0
202.54213	34.0
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203.15753	21.0
203.17854	20.0
204.92558	12.0
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604.3089	27.0
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682.56201	14.0
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1317.35352	21.0
1730.52368	28.0
1893.55518	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PS
PEPMASS=457.368782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.0845; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PS
SCANS=1424
ADDUCT=[M+H]+
EXACTMASS=456.36148241
FORMULA=N/A
SPLASH=splash10-0a4r-0763900000-3ae009288aabc0506ebc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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162.22137	17.0
163.14896	263.0
164.07512	36.0
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171.0829	38.0
171.118	21.0
172.08536	22.0
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174.14606	25.0
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177.13031	50.0
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178.17096	26.0
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189.08029	30.0
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458.3298	82.0
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460.34039	60.0
460.79517	35.0
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475.14014	12.0
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487.19803	22.0
502.34671	17.0
509.15891	24.0
522.27759	36.0
523.30243	25.0
541.3479	26.0
543.04675	15.0
553.27002	15.0
596.30646	20.0
603.36938	31.0
630.34357	13.0
642.42908	20.0
653.3833	14.0
665.42328	20.0
705.32526	23.0
800.36987	21.0
818.51428	11.0
823.36304	25.0
1090.74182	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PT
PEPMASS=457.369098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 78.0848; sirius atomic difference: 7C, 10H, -1O; buddy atomic difference: 7C, 10H, -1O); spectral match to CCMSLIB00006118239, Oleanolic acid - 40.0 eV [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PT
SCANS=1425
ADDUCT=[M+H]+
EXACTMASS=456.36179831188304
FORMULA=N/A
SPLASH=splash10-0ab9-2941200000-f68a92425614887aa516
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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84.08121	4489.9
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85.0653	6703.4
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86.09711	2026.3
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97.10168	16927.6
98.0688	1245.4
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105.0703	37950.0
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107.08588	81743.6
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111.11712	20700.6
113.09647	1512.7
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164.15166	4628.9
165.09106	9798.9
165.12753	6988.6
165.16364	1691.3
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187.14828	44563.6
188.15193	6499.1
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190.13054	4277.9
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205.15881	13941.2
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206.16284	2171.6
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207.13707	8997.3
207.17464	6691.5
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218.19936	4276.4
219.1377	2157.4
219.17384	6429.0
219.2104	8090.7
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221.19019	9825.5
223.14848	10577.1
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231.21063	15011.0
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232.21405	1419.4
233.15369	1520.7
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233.22614	1919.4
235.14813	2214.4
235.20615	1343.5
237.16469	7733.1
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239.18019	17777.3
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241.15924	5084.3
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249.18544	1525.6
251.17999	9571.0
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254.19891	2399.5
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255.21182	10652.0
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275.20132	2615.4
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364.30862	4739.9
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383.29388	2245.7
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392.34103	3996.5
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393.35446	14300.3
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399.32669	1961.2
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421.34711	105839.9
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438.30341	1981.1
439.35867	102043.2
440.36179	33448.9
456.26202	4261.7
456.31912	8204.1
457.27536	7020.1
457.30826	22198.6
457.36807	84878.2
458.31577	16835.0
458.37122	21326.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PU
PEPMASS=459.344775
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 80.0605; sirius atomic difference: 1C, 8H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PU
SCANS=1426
ADDUCT=[M+H]+
EXACTMASS=458.33747464
FORMULA=N/A
SPLASH=splash10-08fr-0655900000-78a0e73ccfca210c12f2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.27013	20.0
76.35555	20.0
76.85497	20.0
85.52803	20.0
89.05724	208.0
90.94906	20.0
91.81953	20.0
93.06779	256.0
94.833	20.0
95.0461	224.0
95.08099	196.0
97.25292	84.0
98.76653	36.0
101.13181	20.0
105.06413	228.0
107.08569	276.0
108.08326	132.0
108.37076	20.0
108.84939	20.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PV
PEPMASS=459.345848
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 80.0615; sirius atomic difference: 6C, 8H; buddy atomic difference: 6C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PV
SCANS=1427
ADDUCT=[M+H]+
EXACTMASS=458.33854793
FORMULA=N/A
SPLASH=splash10-05fr-0983200000-f011d6b604f0a4fb6ddf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PW
PEPMASS=459.345886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 80.0616; sirius atomic difference: 6C, 8H; buddy atomic difference: 6C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PW
SCANS=1428
ADDUCT=[M+H]+
EXACTMASS=458.33858623
FORMULA=N/A
SPLASH=splash10-054o-1974600000-29a750f6507a038b87c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PX
PEPMASS=459.347141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 80.0628; sirius atomic difference: 6C, 8H; buddy atomic difference: 6C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PX
SCANS=1429
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002PY
PEPMASS=459.345906
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 80.0616; sirius atomic difference: 6C, 8H; buddy atomic difference: 6C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002PY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002PY
SCANS=1430
ADDUCT=[M+H]+
EXACTMASS=458.33860569
FORMULA=N/A
SPLASH=splash10-0btc-0594800000-7017dfd13b42dd361a37
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 80.062; sirius atomic difference: 6C, 8H; buddy atomic difference: 6C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Q0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Q0
SCANS=1432
ADDUCT=[M+H]+
EXACTMASS=458.33897929074
FORMULA=N/A
SPLASH=splash10-0a5a-2942000000-507b416ab22ee4c72c30
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05462	25156.8
57.0341	3951.4
57.07035	15903.7
62.04053	2261.9
67.05444	23013.3
69.03387	3066.5
69.07008	38220.6
71.04936	7477.0
71.0857	10443.7
73.02863	2520.7
79.05423	6972.8
81.06501	3277.2
81.06991	77070.6
83.04913	7271.1
83.08553	52393.8
85.06464	13491.0
91.05422	9607.8
93.0698	32606.9
95.04911	9611.1
95.08536	145461.2
97.06476	16596.7
97.10107	32322.8
99.08025	8458.6
104.9677	16389.2
105.06956	22955.8
107.08536	49932.2
109.06456	16173.3
109.10107	101159.0
109.10851	6367.5
111.08046	21392.7
111.1167	11689.1
113.06017	5078.5
117.06968	5451.1
119.08532	64636.6
121.06425	9431.7
121.10096	56600.7
121.10909	4052.0
122.97778	6599.0
123.08001	18535.3
123.11663	67589.2
125.05959	2920.2
125.09575	7721.5
125.13272	4847.9
125.93679	2605.1
129.06978	6275.5
131.08546	19922.8
133.06421	3339.2
133.10083	45331.0
135.08034	10469.0
135.11653	50908.6
137.09586	21431.3
137.13203	30406.5
139.07535	6415.7
139.11188	5973.2
141.06961	4581.5
141.09134	4184.1
143.08527	20780.9
145.10083	46171.3
145.11177	3213.2
147.08034	9057.2
147.11661	40224.8
149.09596	15793.0
149.13219	32863.7
151.07501	5796.3
151.11182	10922.1
151.14783	39837.2
153.09149	4005.2
157.10089	31007.1
159.08005	7025.0
159.11647	65316.7
159.12917	4047.4
161.09583	20921.2
161.13214	26197.9
163.07501	35755.0
163.11172	12741.1
163.14806	33475.0
165.09131	6757.4
165.1272	4321.5
165.16318	4874.8
167.08481	2641.2
169.10054	18221.7
171.11649	45771.1
173.09628	9468.3
173.13226	35823.0
175.11148	20249.4
175.14771	19416.0
177.09019	4044.3
177.12714	12616.4
177.16347	79720.4
177.17912	3905.5
179.10703	6003.5
179.17946	4980.8
183.11673	15524.1
184.07442	2638.5
185.0966	8617.1
185.13196	45313.0
187.11136	13637.1
187.14778	33323.8
189.09158	3236.5
189.12711	15003.2
189.16321	30811.6
191.10619	6178.1
191.14305	12750.5
191.1792	21053.3
193.12233	4348.7
193.19493	3973.4
195.116	3951.3
196.12515	3671.2
197.13182	18762.4
199.14771	29938.3
201.09053	4210.3
201.12628	15257.7
201.1633	29497.1
203.1068	5591.5
203.14236	34042.2
203.17854	28275.4
205.16	14684.1
205.19469	103764.6
209.13191	4363.6
211.14764	18037.4
213.16359	15483.6
215.10724	3797.2
215.14299	18854.9
215.17921	9749.3
217.12331	4556.0
217.15862	15211.3
217.19472	11994.7
219.17508	4690.6
219.21086	6839.5
221.15347	9348.4
223.14902	3878.5
225.16307	13068.7
227.10606	3442.5
227.1796	9757.9
229.12283	39022.2
229.15829	70047.4
229.19556	10958.1
231.13799	5758.7
231.17461	13286.2
231.2112	5279.2
233.15384	7289.7
239.17946	11768.5
241.15831	4026.3
241.19481	10943.5
243.13739	7473.3
243.15166	3207.5
243.17384	27486.8
243.21028	12639.2
245.19102	4162.3
245.22601	7666.9
247.13173	3772.9
247.16869	13810.5
253.19568	9734.0
255.2101	7884.6
257.19049	14145.5
257.22571	10479.2
259.24194	12391.5
261.18423	4371.9
265.19583	4673.4
267.21054	5387.0
269.19376	2771.9
269.22733	8801.5
271.20621	12443.4
271.24167	9207.5
279.21075	3843.5
281.22733	8108.0
283.17007	4458.7
283.20767	5754.8
283.24265	5509.8
285.22189	5021.8
285.25781	3905.3
293.22714	4345.8
297.22339	5498.3
297.25787	13677.1
299.23758	4052.1
307.24121	4647.3
311.23645	4239.3
311.27484	2839.3
323.27359	7484.7
325.25241	5327.6
337.28961	9022.7
339.26816	8266.4
339.30481	20532.8
351.30441	13498.3
355.3002	23968.0
357.2785	9640.2
363.26721	3972.9
363.30502	25832.4
369.31439	16608.1
381.27643	12173.2
381.31583	126999.1
392.72958	3467.8
399.28583	12884.2
399.328	96035.3
413.32269	2902.7
441.27197	14183.6
441.33224	6420.2
447.34576	2913.2
459.30591	151680.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Q1
PEPMASS=459.346259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 80.062; sirius atomic difference: 6C, 8H; buddy atomic difference: 6C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Q1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Q1
SCANS=1433
ADDUCT=[M+H]+
EXACTMASS=458.33895906
FORMULA=N/A
SPLASH=splash10-002r-0951000000-ecbf09047a1ccf29841c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.95581	116.0
55.54867	124.0
59.91624	140.0
68.03555	172.0
69.7346	148.0
70.44315	120.0
70.68906	128.0
71.97908	124.0
72.67175	116.0
74.42051	144.0
79.0537	304.0
81.05233	192.0
81.07035	420.0
84.09375	84.0
85.8213	160.0
86.36083	128.0
88.19143	116.0
89.93571	136.0
91.03031	116.0
91.05418	408.0
93.0663	268.0
93.09193	180.0
95.08611	852.0
95.11448	144.0
96.08385	116.0
97.06402	416.0
97.10095	116.0
103.10026	140.0
104.02436	124.0
105.06638	704.0
106.07237	120.0
106.85433	148.0
107.08457	564.0
108.09093	236.0
109.06204	216.0
109.09969	1296.0
109.30341	120.0
110.08599	148.0
110.1039	108.0
111.07826	308.0
111.11676	80.0
112.87562	120.0
113.09649	140.0
116.05884	184.0
117.07136	196.0
118.08397	136.0
118.78179	124.0
119.08471	2236.0
120.07652	124.0
121.05898	376.0
121.10097	1908.0
121.13295	140.0
121.63098	156.0
122.10415	260.0
123.0808	128.0
123.11539	448.0
125.09546	332.0
126.04742	128.0
127.04429	132.0
127.07648	252.0
128.06085	128.0
128.22316	152.0
129.05885	120.0
129.98805	116.0
130.04897	112.0
130.24474	124.0
131.08315	568.0
132.08641	124.0
133.10019	1360.0
134.10371	224.0
135.04253	148.0
135.07724	168.0
135.11604	1124.0
136.11728	352.0
137.04468	128.0
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138.06999	160.0
138.13786	136.0
139.04747	116.0
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142.06325	88.0
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145.05859	104.0
145.07518	292.0
145.10118	1804.0
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146.4828	100.0
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148.51636	124.0
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150.13504	168.0
150.9164	120.0
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153.10397	120.0
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154.12675	144.0
155.0022	164.0
155.08467	108.0
157.0743	120.0
157.10175	764.0
158.10854	112.0
159.02704	120.0
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159.11676	2100.0
160.11952	792.0
160.3053	148.0
161.04996	128.0
161.07901	108.0
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162.13541	240.0
163.07419	236.0
163.11223	448.0
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164.1521	224.0
165.08681	192.0
165.12512	428.0
165.16486	232.0
166.09328	136.0
167.10228	96.0
169.09859	220.0
170.10423	140.0
171.08952	84.0
171.11774	1124.0
172.12177	184.0
173.08896	148.0
173.13284	1292.0
173.78656	140.0
174.1366	564.0
174.83559	128.0
175.11546	220.0
175.14748	2416.0
176.11044	188.0
176.15337	392.0
177.09677	116.0
177.16307	2204.0
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182.11932	116.0
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187.00507	128.0
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189.06006	92.0
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190.16708	732.0
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192.14545	100.0
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199.11127	144.0
199.14638	976.0
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415.33572	88.0
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463.29913	80.0
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1080.52148	128.0
1163.77808	124.0
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1306.92725	140.0
1334.03271	116.0
1371.28259	116.0
1372.43311	136.0
1493.29944	140.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Q2
PEPMASS=459.346214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 80.0619; sirius atomic difference: 1C, 8H, 2N, 2O; buddy atomic difference: 6C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Q2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Q2
SCANS=1434
ADDUCT=[M+H]+
EXACTMASS=458.33891394
FORMULA=N/A
SPLASH=splash10-0btc-0674900000-c8051fcabc7053ea0a16
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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82.39877	128.0
83.08417	204.0
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91.81218	20.0
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100.52103	20.0
103.82272	20.0
104.21203	20.0
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107.01933	144.0
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107.09544	116.0
107.22716	136.0
109.10184	676.0
110.10371	228.0
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112.64454	20.0
113.11346	20.0
114.90086	20.0
115.94534	20.0
118.97916	20.0
119.08111	40.0
121.06795	244.0
121.09858	596.0
121.15328	20.0
122.2851	20.0
122.69437	20.0
123.1149	292.0
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124.18758	20.0
125.09448	264.0
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131.08707	256.0
133.10014	156.0
135.08002	260.0
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138.131	160.0
138.78134	104.0
139.07896	252.0
141.05544	280.0
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143.12195	20.0
145.09805	196.0
146.10568	152.0
147.11401	204.0
147.68881	20.0
148.00792	20.0
148.34915	32.0
149.05951	180.0
150.50726	20.0
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151.11032	80.0
152.114	220.0
152.8161	20.0
155.08556	244.0
157.09233	344.0
157.14236	20.0
157.22711	48.0
159.11888	192.0
159.26793	44.0
161.13022	240.0
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163.18071	104.0
165.04761	200.0
167.06386	176.0
167.1086	276.0
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170.98749	176.0
171.11229	156.0
172.50388	80.0
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177.16466	420.0
177.49295	108.0
178.16371	148.0
179.08041	200.0
179.18282	212.0
179.51701	72.0
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END IONS

BEGIN IONS
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PEPMASS=459.346301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 80.062; sirius atomic difference: 1C, 8H, 2N, 2O; buddy atomic difference: 6C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Q3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Q3
SCANS=1435
ADDUCT=[M+H]+
EXACTMASS=458.33900128
FORMULA=N/A
SPLASH=splash10-03dl-0683900000-73e768f41fe887df05c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 80.0623; sirius atomic difference: 6C, 8H; buddy atomic difference: 6C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Q4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Q4
SCANS=1436
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-0bt9-0584900000-7201bdaf5b10a3e9254c
MS2_EXPLAINED_INTENSITY=N/A
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IONIZATION=ESI
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461.05069	68.0
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461.75259	172.0
462.01074	144.0
462.4689	84.0
462.56723	84.0
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463.77795	80.0
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467.96133	132.0
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474.73709	160.0
476.13715	72.0
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534.46295	92.0
542.08661	164.0
567.4624	100.0
577.91382	124.0
672.5567	156.0
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681.96692	84.0
700.50995	116.0
714.03851	84.0
740.948	136.0
752.24042	84.0
758.11298	204.0
760.97278	128.0
762.68469	140.0
765.20667	92.0
778.25037	120.0
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806.18054	88.0
829.42523	112.0
891.77319	136.0
901.50555	104.0
936.6507	96.0
986.49066	112.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Q7
PEPMASS=459.383116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 80.0988; sirius atomic difference: 7C, 12H, -1O; buddy atomic difference: 7C, 12H, -1O); spectral match to CCMSLIB00010119253, Panaxatriol CollisionEnergy:205060 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Q7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Q7
SCANS=1439
ADDUCT=[M+H]+
EXACTMASS=458.375816186809
FORMULA=N/A
SPLASH=splash10-05tb-3931100000-6ff11f98899a2c1380b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.06794	1347.2
53.13193	1481.4
55.05476	19959.0
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69.07022	96617.7
71.04944	3811.0
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79.05422	9495.9
81.06528	3001.1
81.07005	48861.4
83.08565	32325.1
85.06488	6960.2
85.10126	6902.6
91.05415	6103.2
93.06985	26628.4
95.07952	3969.7
95.08555	78177.4
97.06479	35462.0
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99.08031	8352.2
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105.03351	8233.6
105.06985	24511.3
107.08553	72742.3
109.06487	3767.2
109.1012	66586.0
111.08051	6508.7
111.11689	20521.1
113.0965	1933.9
117.0696	2675.5
119.08548	42815.2
121.06535	2544.8
121.10116	87957.6
123.08057	4816.8
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124.90083	1694.2
125.09598	25325.1
125.13272	4099.7
127.11151	7739.1
129.98959	1594.2
131.08531	14583.6
133.10115	40680.7
135.08061	2199.6
135.11668	58655.1
137.09631	5736.7
137.13246	35996.5
139.11157	5091.0
139.14752	2636.1
143.08533	8305.4
145.101	29975.1
147.07991	1999.1
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147.11684	84173.8
149.0956	2819.7
149.13243	38946.6
151.11159	5407.5
151.14828	5807.1
153.12732	3257.4
157.10139	10284.4
159.11694	40003.6
161.0963	2633.6
161.13255	59467.4
163.11198	6050.4
163.14822	30407.4
165.12741	7640.1
169.10124	3692.0
171.1019	2364.7
171.11633	14101.0
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175.14812	38997.0
177.12683	3977.4
177.16383	19459.2
179.14252	4238.2
183.1171	6041.2
185.13219	13752.4
187.14824	28350.9
189.12674	2726.9
189.16385	19801.1
191.14287	4815.6
191.17949	24534.2
193.15843	6156.2
197.1324	7900.8
199.1479	13633.6
201.16362	23096.8
203.17924	21336.3
205.15851	13034.6
205.19485	4077.5
207.17342	3118.8
209.1335	2251.0
209.1528	8987.6
211.14822	4155.8
213.16396	10351.8
215.17889	16791.8
217.19522	11014.2
219.17595	8441.4
219.21181	2309.7
223.16936	34183.8
225.1636	5126.8
227.17932	6582.0
227.46992	2006.3
229.19574	11316.6
231.21071	5488.1
233.19008	6575.7
233.22601	3438.6
237.18414	2278.6
239.17911	3443.3
241.19467	5677.7
243.17509	2702.5
243.21097	5293.4
245.19016	2730.1
245.22656	26953.1
247.20535	2872.1
249.18491	2621.3
251.19992	4179.1
257.08035	21558.0
257.22638	4544.0
265.19516	2680.9
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267.21021	9902.8
269.22629	4195.2
271.24121	4283.1
275.09183	9008.4
279.06488	15679.0
281.22568	3558.4
283.24112	4676.6
285.22153	19714.6
287.23846	3160.7
295.24197	4640.1
297.22311	2332.0
297.25824	11157.5
299.23489	5072.2
300.25958	2010.5
301.21481	2519.8
303.23138	3385.2
307.23953	2781.9
311.23859	8434.2
311.26944	2594.6
312.24365	3006.9
313.25308	10667.9
315.26837	5192.5
321.25735	4708.2
325.14249	3349.0
325.2536	19909.3
327.2681	2734.1
335.12747	42585.7
339.26846	7443.4
343.26154	6294.1
353.28296	3545.5
357.27768	5302.6
367.29846	2620.3
383.32809	2256.4
403.18964	11904.6
405.35211	7340.6
423.36215	58382.0
441.37314	44136.7
459.25168	4266.8
459.32053	2621.3
459.38336	28168.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Q8
PEPMASS=459.383316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=15.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 80.099; sirius atomic difference: 7C, 12H, -1O; buddy atomic difference: 7C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Q8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Q8
SCANS=1440
ADDUCT=[M+H]+
EXACTMASS=458.376016040039
FORMULA=N/A
SPLASH=splash10-01pn-5920300000-a60cbb1466b68c8129a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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67.07715	5.0
69.06976	406.6
69.37878	6.4
70.07559	43.1
71.08411	479.4
79.05844	10.1
81.06942	316.4
82.0698	18.9
83.08603	995.4
84.08842	124.2
85.06365	135.1
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91.05193	30.0
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95.08654	517.8
95.25787	12.0
96.05384	20.1
96.08588	16.7
97.06286	58.7
97.10209	1408.2
97.59064	7.2
97.83796	9.1
98.10428	260.7
98.38909	11.1
99.1168	69.0
105.07111	86.2
106.07143	41.0
107.08599	349.6
108.08667	69.3
109.10194	735.2
110.10421	38.8
111.08298	40.2
111.11704	301.3
117.06693	22.0
118.07188	25.2
119.08639	43.7
120.08609	50.8
121.09954	427.9
121.25057	18.1
122.10413	115.5
123.11525	141.0
123.13815	48.0
123.15367	15.2
124.08234	68.5
124.11663	21.0
125.09579	354.1
125.13258	53.2
125.57391	11.0
126.1011	80.0
126.13753	67.2
128.06096	63.0
133.09943	235.9
135.11722	231.8
136.11966	93.7
136.14281	6.1
137.09793	90.1
137.13258	331.0
139.11238	38.4
139.14932	67.8
140.11687	45.5
141.07262	11.3
143.08739	16.0
145.09938	249.1
145.63779	10.8
146.10435	71.0
147.11702	291.8
147.73782	9.4
148.11485	14.1
149.13159	357.7
150.09912	14.0
150.13307	61.3
151.11401	147.0
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152.15471	14.0
153.16557	96.4
157.0976	57.0
159.117	78.7
161.09459	15.1
161.13576	69.6
162.10071	25.9
163.11256	198.4
163.14824	1095.0
163.18449	14.0
163.2645	5.2
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163.68289	16.9
164.11563	82.8
164.15311	56.0
164.17676	12.1
165.09256	57.1
165.13046	51.2
165.1564	49.4
166.16565	42.0
167.0775	18.9
167.10416	32.0
171.11568	76.2
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174.09865	11.4
176.14638	51.3
177.13234	8.7
177.16428	151.4
178.17537	40.1
178.18903	19.4
179.06796	6.2
179.14478	50.1
179.17955	9.1
180.14456	59.0
181.15898	55.1
182.10327	51.0
185.13141	32.5
187.14388	101.6
189.12979	71.7
190.13304	108.4
191.17883	204.8
192.10089	11.2
192.14778	27.7
192.1781	52.3
193.15941	52.1
197.13321	21.6
198.14359	7.2
199.1447	82.6
201.12669	22.0
203.14113	33.4
203.18007	65.5
204.18134	11.3
205.1515	19.3
205.19655	90.4
206.19922	28.3
207.16898	13.1
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212.07805	35.4
215.1409	36.0
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221.14885	29.9
221.18997	15.0
223.16029	7.1
225.16312	76.6
226.16261	14.0
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229.16536	16.0
231.13985	15.7
231.2117	9.1
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245.23082	13.2
247.20103	9.0
247.23991	21.3
251.1778	30.0
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253.19553	74.8
259.17056	82.5
259.23978	96.4
260.2084	21.0
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263.26889	26.9
265.18643	40.7
266.18997	12.9
267.22034	15.4
268.21265	8.1
269.19806	37.2
269.22467	63.6
270.23218	11.0
270.34152	5.0
271.20755	39.3
273.18295	27.2
274.19226	7.1
275.20071	29.0
277.25427	475.7
278.25644	110.3
279.08701	14.9
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281.22571	37.0
283.24539	58.4
284.20493	6.0
285.25458	29.1
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287.2674	44.1
288.20468	23.4
289.21832	85.3
290.22083	11.7
291.22849	37.2
291.2648	46.2
292.23297	10.2
293.22867	6.0
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296.1423	39.4
299.24619	14.6
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301.21707	19.5
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344.26608	35.1
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353.30234	18.2
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356.33597	25.8
361.27335	33.8
371.30301	24.9
379.34494	21.0
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381.34717	49.2
385.31631	60.6
399.36176	34.0
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405.34692	47.0
406.36392	43.1
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421.34784	43.0
423.3287	23.1
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423.80014	9.0
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425.39825	9.0
430.37195	101.7
441.26752	6.1
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441.47211	11.1
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443.31555	6.0
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444.20206	27.3
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444.45135	5.2
459.29636	38.2
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460.38876	98.4
461.34064	35.3
461.38202	24.6
461.41373	22.0
570.11432	9.2
2700.02979	6.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Q9
PEPMASS=460.38
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 81.0957; sirius atomic difference: 6C, 11H, 1N, -1O; buddy atomic difference: 6C, 11H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Q9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Q9
SCANS=1441
ADDUCT=[M+H]+
EXACTMASS=459.3727
FORMULA=N/A
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426.34418	21368.5
443.35196	10648.5
461.3071	42254.1
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QB
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EXACTMASS=460.353316
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QC
PEPMASS=461.36158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 82.0773; sirius atomic difference: 6C, 10H; buddy atomic difference: 6C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QC
SCANS=1444
ADDUCT=[M+H]+
EXACTMASS=460.35427951
FORMULA=N/A
SPLASH=splash10-03di-0265900000-ee252528e2dd0460c496
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QD
PEPMASS=461.361962
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 82.0777; sirius atomic difference: 6C, 10H; buddy atomic difference: 6C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QD
SCANS=1445
ADDUCT=[M+H]+
EXACTMASS=460.35466159
FORMULA=N/A
SPLASH=splash10-0080-0941000000-01cd103eef480c0f9722
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QE
PEPMASS=461.361988
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 82.0777; sirius atomic difference: 6C, 10H; buddy atomic difference: 6C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QE
SCANS=1446
ADDUCT=[M+H]+
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QF
PEPMASS=461.362293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 82.078; sirius atomic difference: 6C, 10H; buddy atomic difference: 6C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QF
SCANS=1447
ADDUCT=[M+H]+
EXACTMASS=460.35499344
FORMULA=N/A
SPLASH=splash10-004l-0675900000-e47bf260e76aa74a3ef1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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637.40253	20.0
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657.36639	120.0
668.44769	20.0
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776.47992	152.0
792.91882	20.0
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898.61548	164.0
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1534.43762	20.0
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1754.42737	20.0
1772.62683	20.0
1788.47278	20.0
1804.83691	20.0
1822.56531	20.0
1985.30261	20.0
1999.22473	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QG
PEPMASS=461.36269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 82.0784; sirius atomic difference: 6C, 10H; buddy atomic difference: 6C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QG
SCANS=1448
ADDUCT=[M+H]+
EXACTMASS=460.355389814072
FORMULA=N/A
SPLASH=splash10-0690-2920200000-4b24a269057a3d5cfe9f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.00903	738.1
51.91103	878.5
52.04359	797.7
53.36316	904.0
54.25704	813.3
55.05474	14108.6
55.25544	838.8
55.6836	752.6
56.54717	754.1
57.03397	4302.7
57.07037	14903.5
57.26254	855.6
58.07367	1110.5
59.04961	4574.5
59.26528	759.1
60.08128	9330.0
62.95981	773.5
65.92217	855.7
67.0546	21877.9
68.92465	870.7
69.03387	1418.3
69.07024	31920.0
70.06545	4129.4
71.04948	4651.1
71.08589	10483.1
71.72508	815.3
73.06504	1371.7
74.09681	872.9
75.02663	6243.7
79.05447	17873.8
80.4184	959.0
81.07008	92370.0
82.07344	4313.7
83.04928	16775.4
83.08569	21662.2
84.08096	2130.4
85.02859	9921.7
85.06491	7695.2
85.10128	5525.8
86.09654	7128.1
91.0542	15320.0
93.06998	53668.7
94.07323	1706.0
95.04919	1856.2
95.0856	137528.9
96.089	7138.2
96.27597	892.2
97.06493	92042.6
97.10131	18152.3
98.0683	7109.3
98.10455	1235.5
99.04425	1306.7
99.08049	11586.9
101.05991	2045.8
105.07007	54117.4
106.07338	3983.9
107.04924	1463.4
107.08572	93355.5
108.08899	7118.6
109.02884	973.1
109.0651	12008.9
109.10144	99152.1
110.10471	9226.7
111.0807	18728.1
111.1171	4676.1
113.09639	1636.4
115.07535	1013.9
117.07021	7307.7
118.03265	987.9
119.08588	90392.3
120.08911	9478.4
120.96645	32489.5
121.06516	4238.0
121.1015	103463.9
122.10474	9777.8
123.04433	2268.4
123.08073	10827.4
123.11711	36732.4
124.12051	4226.3
125.06023	994.4
125.09647	15084.2
125.13274	1860.6
126.02238	1174.8
127.07575	23832.9
128.07089	1773.0
128.07896	1589.6
129.07042	4119.9
130.05028	1605.5
131.08598	31079.1
132.08963	1762.9
133.06511	1068.8
133.10164	98879.2
134.10503	11403.3
135.08092	9030.4
135.11726	72493.2
136.12064	7635.2
137.04642	2178.8
137.06032	2312.6
137.09663	7792.7
137.13298	7553.1
138.13611	1260.0
139.07547	1115.0
139.11208	4020.0
141.05489	1165.2
143.07069	1267.5
143.086	15194.4
144.10242	2006.7
145.10156	52616.7
145.99823	10241.5
146.10481	6475.6
147.04381	919.5
147.08032	3344.1
147.11722	84614.7
148.12048	11534.9
149.09642	35654.9
149.13277	59602.8
150.09978	2368.3
150.136	6174.0
151.0757	24567.5
151.11198	6613.7
151.14844	4610.6
153.09117	1592.5
153.12778	5836.5
155.08598	2083.3
155.10687	1021.1
157.10135	30311.3
158.10464	1848.1
158.63638	1124.6
159.11697	119971.0
160.12032	15564.3
161.09615	9366.9
161.13257	93310.5
161.13942	1693.9
162.02242	1328.1
162.13574	14327.8
163.07544	1083.8
163.11169	12284.4
163.14824	40791.0
163.15479	1958.9
164.00859	10388.9
164.15186	6044.4
165.09135	6777.8
165.12724	8691.0
165.16428	1728.6
166.09465	1265.0
167.1066	1271.0
167.88304	1295.8
169.10118	2307.7
171.1171	28479.1
172.12039	2479.4
173.09642	1498.7
173.13289	86136.4
174.09953	1182.2
174.13586	15000.6
175.11217	13779.1
175.14856	100405.3
175.50446	1125.6
176.15181	11859.7
176.99266	7264.8
177.09183	1207.3
177.12766	7917.1
177.16414	122828.7
178.16754	22143.9
179.07008	1091.8
179.14337	6366.1
181.15886	1259.2
182.12956	1264.9
183.11723	5982.8
184.07387	25682.8
185.09697	1223.4
185.13307	24654.7
186.13617	4211.7
187.11221	3793.7
187.1487	51593.0
188.15186	12242.2
189.12787	14779.5
189.16431	98680.6
190.13123	4076.3
190.16776	15627.5
191.10709	13586.2
191.14352	9115.5
191.1799	12098.7
192.11067	1297.2
193.15941	47850.9
194.16263	5417.3
195.00363	20335.4
197.13315	9042.2
198.1371	1066.2
199.14897	33704.4
200.15228	4596.0
201.12782	1771.0
201.16451	54447.1
202.16809	14064.3
203.1077	1692.4
203.14354	11964.6
203.1799	40989.2
204.1469	1134.6
204.18298	7046.1
205.12273	5522.7
205.15891	10058.3
206.12553	1185.2
206.16257	1043.0
207.17465	19588.8
208.17804	4697.8
209.13258	1641.4
209.15382	1151.1
211.14859	7691.1
213.12787	1545.6
213.16426	33184.3
214.16768	6748.1
215.14346	6140.4
215.17961	23120.9
216.18344	1864.5
217.12233	1617.8
217.15886	42857.6
217.19542	5049.2
218.16203	6965.3
218.19847	1673.4
219.1389	1530.7
219.17453	19232.1
220.17812	2107.5
221.15337	2361.8
221.19034	1314.2
223.1487	1967.6
223.16905	1218.1
225.16447	7777.9
227.14325	1531.5
227.17964	21146.0
228.18341	2110.3
229.12212	1399.9
229.15875	6268.4
229.19539	13450.6
231.16386	1708.2
231.17467	35188.1
231.1862	1194.2
231.21092	4393.1
232.17804	4724.5
233.1537	6496.5
233.18977	6966.5
234.15738	5097.3
235.16954	8513.6
235.20581	1179.5
236.1741	1264.1
237.16388	1768.2
239.17987	6436.2
240.18275	1258.2
241.19511	22941.0
242.19905	2232.3
243.17471	1662.4
243.21094	5275.1
245.19017	8227.9
247.1692	4066.6
247.20581	2136.2
249.1852	6611.9
249.2218	1281.6
251.12834	1186.8
251.18013	1430.4
253.19548	6929.1
254.19839	1809.5
255.21118	8792.0
256.21539	1523.8
257.1178	1213.9
257.18976	5716.5
257.22678	1408.0
259.20499	7379.1
267.21069	11530.3
268.2146	4044.7
269.19019	1690.2
269.2265	1940.3
271.20569	4778.2
271.24167	1169.3
273.22122	4015.6
275.20132	1149.5
279.21158	1634.6
281.22672	6760.7
283.2056	3683.0
283.24182	4426.9
285.18478	1583.1
285.22162	7170.7
289.21622	1114.0
291.99054	1155.7
293.22644	1604.2
295.24161	3772.9
297.22073	2124.7
299.2381	4457.0
299.2583	73498.9
299.27292	3281.9
300.26178	7518.9
301.17923	1790.3
301.25394	1338.3
307.24167	3846.3
309.25812	4731.8
311.23721	4457.9
313.21603	1279.1
313.25275	1090.4
315.2688	2199.0
323.27347	4490.3
325.21152	1067.1
325.25259	6527.0
327.26865	1496.8
328.27286	1102.6
329.24603	1222.8
335.23587	1383.8
336.80975	1139.9
337.25357	1966.3
338.16049	8036.2
339.25085	6277.2
341.28406	5870.9
342.28729	1974.8
343.26266	1675.6
349.28992	16343.1
350.29254	4000.1
351.26877	2121.3
362.25626	1134.4
367.29971	107810.5
368.30325	31664.0
369.30652	1857.8
379.30072	1591.2
389.32126	6979.5
395.33148	5139.5
396.33517	4278.4
397.34644	4510.7
398.3519	1155.0
401.2067	40449.5
402.20932	6887.9
407.33115	50956.5
408.33466	17269.0
413.34213	4193.5
414.34378	1978.3
419.21722	170572.0
420.22098	19293.3
423.32874	1255.3
425.34171	72334.9
426.34509	23590.2
427.32108	4146.9
427.34769	1378.8
442.33994	1264.7
443.35214	49071.6
444.27628	1251.8
444.31064	1083.6
444.3559	19988.5
445.29721	2948.5
445.33167	14966.7
447.34705	7544.4
460.34818	1637.7
461.25439	3289.9
461.28394	2889.1
462.25925	38681.8
462.28693	1380.5
462.29446	1507.0
462.32162	18612.5
462.37024	2041.5
463.21341	3725.9
463.26358	8433.7
463.30301	4919.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QH
PEPMASS=463.376929
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 84.0926; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QH
SCANS=1449
ADDUCT=[M+H]+
EXACTMASS=462.36962879
FORMULA=N/A
SPLASH=splash10-0532-0974200000-a8c518b47fbf01b5df90
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.08437	190.0
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105.07022	221.0
107.08444	272.0
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110.10586	97.0
111.11636	123.0
115.51765	100.0
119.08196	240.0
121.05953	102.0
121.10014	393.0
121.18535	80.0
122.0957	85.0
123.10688	120.0
123.11938	85.0
124.12218	73.0
125.1365	77.0
131.08656	179.0
133.10162	311.0
134.10358	74.0
135.08208	99.0
135.1151	403.0
137.14011	83.0
145.10503	716.0
146.10512	51.0
147.04622	89.0
147.08092	77.0
147.11673	679.0
149.06229	76.0
149.13297	133.0
151.11172	108.0
151.14909	156.0
152.13338	63.0
157.10185	81.0
158.4545	56.0
159.08119	117.0
159.11847	673.0
160.12018	160.0
161.10634	94.0
161.13092	500.0
162.10764	100.0
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164.15376	61.0
165.12317	67.0
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171.11876	121.0
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173.13521	425.0
175.10519	140.0
175.12846	71.0
175.15123	162.0
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177.12785	220.0
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180.37662	49.0
182.06654	65.0
183.11073	47.0
184.07455	86.0
185.13225	107.0
186.1335	80.0
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187.15146	747.0
187.18387	80.0
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190.23068	84.0
191.08237	93.0
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192.12645	71.0
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199.11122	81.0
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203.14615	88.0
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220.17966	56.0
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223.14978	104.0
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232.18398	68.0
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236.17914	104.0
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241.19429	306.0
243.14116	44.0
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265.20401	66.0
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310.2218	83.0
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311.28339	84.0
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313.2854	98.0
314.47946	60.0
317.28607	48.0
317.31403	58.0
324.28888	112.0
325.25739	70.0
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337.29193	68.0
338.31741	82.0
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351.18121	71.0
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355.35138	63.0
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367.32855	81.0
370.33682	63.0
371.29333	81.0
378.32178	58.0
381.35355	1636.0
381.43918	83.0
382.28299	34.0
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383.31409	39.0
383.35382	65.0
384.39069	77.0
385.81351	42.0
391.31787	60.0
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392.34512	150.0
399.36447	413.0
399.41095	40.0
400.36725	181.0
401.36545	59.0
404.30264	49.0
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406.10159	33.0
406.19067	44.0
408.29529	74.0
408.89734	37.0
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410.34995	221.0
411.36725	41.0
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423.33643	52.0
424.33035	53.0
425.3096	41.0
425.36038	50.0
427.30518	138.0
427.35587	728.0
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429.37024	54.0
433.30389	44.0
435.36798	54.0
436.40967	36.0
443.34186	39.0
446.37466	49.0
460.20572	36.0
461.28732	54.0
462.40738	48.0
462.48154	44.0
463.27744	72.0
463.33728	114.0
464.43381	41.0
465.24667	43.0
465.33212	158.0
466.30609	40.0
466.44284	41.0
481.37772	87.0
508.4903	34.0
669.05786	33.0
956.25995	41.0
1340.77551	113.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QI
PEPMASS=463.378272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 84.094; sirius atomic difference: 2C, 8H, 6N, -2O; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QI
SCANS=1450
ADDUCT=[M+H]+
EXACTMASS=462.37097219
FORMULA=N/A
SPLASH=splash10-008c-0986300000-2e5f15ce5af278e9dec0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.08439	67.0
120.04749	63.0
122.10511	97.0
123.11623	256.0
131.09523	79.0
133.10428	144.0
134.11015	65.0
135.11234	34.0
137.13416	107.0
145.09985	174.0
145.34216	55.0
146.08276	108.0
147.11691	72.0
149.04726	128.0
149.12979	138.0
151.14154	35.0
159.09384	60.0
159.1142	227.0
161.09596	159.0
161.12277	191.0
163.06529	62.0
163.11064	62.0
165.11914	85.0
166.06068	87.0
173.13457	185.0
173.77748	64.0
177.12029	102.0
177.14003	115.0
179.13937	67.0
182.10739	54.0
183.12799	73.0
186.12988	94.0
187.14728	217.0
191.14772	100.0
191.17914	185.0
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197.13315	67.0
199.14073	149.0
201.16121	121.0
203.18684	66.0
205.119	88.0
206.09363	59.0
212.1412	53.0
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214.17578	96.0
215.16478	28.0
216.13181	107.0
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223.13095	70.0
227.18431	141.0
227.88312	37.0
231.13417	52.0
233.15108	80.0
233.22742	67.0
233.25562	80.0
240.70792	35.0
241.15501	55.0
241.19029	252.0
245.15237	74.0
245.1888	67.0
246.15768	46.0
247.24023	133.0
249.9005	33.0
250.13792	40.0
252.18964	59.0
253.18584	103.0
255.17004	152.0
255.21132	84.0
259.18118	70.0
259.21738	87.0
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261.26678	43.0
269.18549	69.0
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272.32339	97.0
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276.26996	41.0
283.24402	148.0
287.20297	82.0
287.2684	60.0
288.19363	36.0
291.18716	48.0
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299.10797	41.0
301.2258	69.0
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302.27716	50.0
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307.2449	71.0
311.2308	142.0
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315.23047	61.0
325.25275	69.0
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326.24353	80.0
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339.26529	64.0
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352.10349	76.0
353.19141	40.0
353.28836	40.0
381.23083	61.0
381.2793	90.0
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382.35318	162.0
382.72266	46.0
383.34103	59.0
391.33377	79.0
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399.36185	177.0
399.40988	67.0
400.31952	60.0
400.36462	135.0
401.42865	26.0
409.34921	144.0
410.3399	66.0
411.34134	93.0
418.27811	47.0
423.31439	89.0
427.30273	76.0
427.34555	192.0
427.379	76.0
428.35559	162.0
463.33887	164.0
463.40659	69.0
464.32626	61.0
464.36801	77.0
466.31473	46.0
481.31683	88.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QJ
PEPMASS=463.378249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 84.0939; sirius atomic difference: 1C, 12H, 2N, 2O; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QJ
SCANS=1451
ADDUCT=[M+H]+
EXACTMASS=462.37094856
FORMULA=N/A
SPLASH=splash10-004j-0565900000-da0f1c520d54248ef976
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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89.06031	56.0
91.05271	176.0
92.05527	132.0
93.07099	448.0
95.08678	396.0
95.17345	44.0
97.09945	336.0
99.11797	260.0
105.07178	268.0
106.70234	92.0
107.09085	248.0
109.10419	300.0
111.07975	184.0
111.11747	324.0
112.12033	332.0
113.36707	240.0
116.31795	40.0
117.32794	252.0
119.08582	196.0
120.23584	44.0
121.10082	260.0
123.1146	312.0
125.12659	172.0
131.08487	528.0
132.75888	84.0
133.10141	492.0
133.50674	168.0
135.11626	548.0
137.13393	460.0
139.06067	164.0
139.14743	232.0
140.11772	116.0
142.21063	124.0
143.08211	204.0
143.88231	44.0
145.10027	620.0
146.58018	48.0
146.87881	192.0
147.08369	224.0
147.11617	800.0
147.28149	156.0
147.3925	128.0
149.09669	184.0
150.7643	84.0
151.15007	432.0
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152.26692	88.0
153.16618	160.0
154.0977	296.0
155.10631	256.0
156.13312	112.0
156.97394	108.0
157.09509	184.0
159.11855	384.0
160.12242	244.0
161.02014	220.0
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162.14226	180.0
162.20049	140.0
163.11406	252.0
163.14005	140.0
164.11278	132.0
165.12804	140.0
165.16382	220.0
165.57033	256.0
167.10115	176.0
168.06889	104.0
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171.1151	188.0
172.09274	216.0
172.14517	104.0
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174.13602	136.0
175.1239	176.0
175.15033	184.0
176.1093	148.0
176.14096	140.0
176.77747	56.0
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178.14145	188.0
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180.24666	56.0
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186.13159	184.0
187.15054	220.0
187.30251	96.0
187.58015	156.0
188.15788	112.0
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190.12933	180.0
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192.11105	224.0
192.18271	448.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QK
PEPMASS=463.378445
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=47.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 84.0941; sirius atomic difference: 6C, 12H; buddy atomic difference: 6C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QK
SCANS=1452
ADDUCT=[M+H]+
EXACTMASS=462.37114461
FORMULA=N/A
SPLASH=splash10-056s-1965800000-2b85a7ce2e72471c8856
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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467.267	34.0
467.34198	30.0
478.23813	39.0
535.31177	33.0
657.37842	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QL
PEPMASS=464.281088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 84.9968); spectral match to CCMSLIB00005465596, "2-((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QL
SCANS=1453
ADDUCT=[M+H]+
EXACTMASS=463.27378763
FORMULA=N/A
SPLASH=splash10-0mmi-0972000000-533c2ea3573ccdb3c9fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.04797	72.0
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109.10273	1222.0
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115.16454	82.0
117.0699	150.0
119.04798	94.0
119.08871	1289.0
120.09457	194.0
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121.10429	1586.0
122.07761	87.0
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464.14066	131.0
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465.28238	1023.0
466.23969	159.0
466.27975	182.0
1438.6897	65.0
1661.7251	69.0
1674.64014	75.0
1866.2478	69.0
1971.24634	72.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QM
PEPMASS=464.281392
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 84.9971; sirius atomic difference: 3C, 3H, 1N, 1S); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465596, "2-((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QM
SCANS=1454
ADDUCT=[M+H]+
EXACTMASS=463.27409213
FORMULA=N/A
SPLASH=splash10-0mmi-0982000000-1ba06bb37cbe15199598
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.09072	319.0
97.11169	72.0
103.06022	82.0
105.07499	384.0
106.07011	148.0
107.08549	731.0
108.01535	70.0
108.09496	331.0
109.10709	334.0
110.10493	66.0
111.10544	81.0
119.0908	740.0
120.08915	145.0
121.036	68.0
121.10626	822.0
122.10967	124.0
123.08266	94.0
123.12154	327.0
124.12276	79.0
125.1002	79.0
126.02374	3284.0
127.02525	215.0
128.01616	121.0
131.09108	333.0
133.10336	1262.0
135.11943	1126.0
136.12271	159.0
137.06973	74.0
137.10243	275.0
137.13474	116.0
138.0327	98.0
138.0769	105.0
140.12253	100.0
142.08357	80.0
143.08922	130.0
145.04912	71.0
145.10275	798.0
146.10605	122.0
147.0858	91.0
147.11971	1515.0
148.01158	67.0
148.12421	88.0
149.09975	253.0
149.13589	866.0
150.13693	195.0
151.11374	78.0
151.15422	75.0
157.1026	500.0
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161.09987	111.0
161.13582	1499.0
162.13451	340.0
163.11731	558.0
163.15115	690.0
164.11873	76.0
165.13457	185.0
169.10754	248.0
171.12146	266.0
173.08852	116.0
173.1346	933.0
174.13191	79.0
174.86	85.0
175.11459	549.0
175.15118	1341.0
176.12407	91.0
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198.15161	67.0
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200.13269	90.0
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210.06334	134.0
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214.16829	149.0
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220.06441	82.0
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276.12448	171.0
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283.24088	254.0
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285.19275	101.0
286.11234	110.0
287.16806	78.0
288.08304	127.0
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294.22589	117.0
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304.1106	72.0
307.2366	104.0
310.13574	69.0
311.27573	109.0
312.28119	67.0
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314.09717	77.0
314.12619	136.0
314.14871	146.0
316.15955	169.0
317.15567	67.0
319.24429	132.0
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322.25797	280.0
323.26733	80.0
324.27551	67.0
325.24939	234.0
326.2453	113.0
328.15518	107.0
330.13348	86.0
330.17957	76.0
335.15915	67.0
337.25424	66.0
339.26883	2146.0
340.27094	503.0
341.2652	150.0
342.18219	91.0
342.26318	229.0
342.28339	283.0
343.16965	98.0
343.27747	133.0
354.17282	286.0
356.18671	239.0
361.2691	68.0
368.20279	228.0
369.16928	79.0
370.20303	164.0
370.23651	67.0
378.24365	76.0
378.30502	167.0
379.28986	76.0
382.20776	266.0
383.21509	104.0
385.31372	100.0
393.25311	94.0
393.29422	69.0
411.28894	97.0
420.16254	78.0
427.28958	123.0
429.29584	113.0
433.24893	67.0
462.25497	88.0
464.28427	1659.0
465.172	94.0
465.22726	74.0
465.28809	559.0
466.26477	96.0
466.29492	120.0
502.24072	73.0
520.23236	70.0
537.18555	69.0
1825.52344	71.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QN
PEPMASS=464.284307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 85.0; sirius atomic difference: 3C, 3H, 1N, 1S); potential ISF/adduct/isotope; spectral match to CCMSLIB00005464693, "2-((4R)-4-((3R,5R,6R,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QN
SCANS=1455
ADDUCT=[M+H]+
EXACTMASS=463.27700686
FORMULA=N/A
SPLASH=splash10-01t9-0972100000-8d2a74edb32fb5976f01
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08549	76.0
91.05621	197.0
93.06915	321.0
95.08643	388.0
105.07137	380.0
107.0862	810.0
108.01199	237.0
108.08885	156.0
109.1023	501.0
117.06824	98.0
119.08519	727.0
120.08105	116.0
121.10043	707.0
122.10551	213.0
123.07964	178.0
123.11678	237.0
126.02193	5483.0
127.0246	252.0
128.01749	135.0
129.07045	75.0
131.08519	539.0
133.10025	1364.0
134.1071	120.0
135.0798	155.0
135.11646	1109.0
136.12149	164.0
137.09628	176.0
137.1324	105.0
143.08514	288.0
144.09149	112.0
145.10069	1318.0
146.10468	77.0
147.04494	134.0
147.11711	1489.0
148.11693	103.0
149.09445	199.0
149.13184	808.0
151.11044	187.0
155.08488	141.0
157.10059	1000.0
158.10115	99.0
159.09422	160.0
159.11714	1399.0
160.11885	260.0
161.09676	249.0
161.13292	1375.0
162.13676	371.0
163.11136	388.0
163.1485	361.0
164.03558	80.0
165.12828	98.0
167.03394	108.0
169.1008	263.0
171.116	655.0
172.12228	158.0
173.0947	98.0
173.13254	675.0
175.11215	458.0
175.14857	631.0
176.15041	252.0
177.12541	824.0
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180.03432	126.0
181.09537	101.0
183.117	721.0
184.1185	118.0
185.09802	312.0
185.1315	1180.0
186.13838	207.0
187.10959	202.0
187.14545	598.0
188.15634	132.0
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190.13026	115.0
191.14198	251.0
194.04558	107.0
195.11102	92.0
197.13356	426.0
198.13741	127.0
199.14897	1337.0
200.15108	271.0
201.12091	104.0
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202.16872	466.0
203.14433	377.0
203.17946	345.0
208.06387	2606.0
209.06808	188.0
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210.06519	150.0
210.13582	262.0
211.14725	897.0
212.15186	122.0
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214.17039	224.0
215.14293	266.0
215.17912	1438.0
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222.0778	238.0
223.14784	372.0
225.16283	799.0
226.16595	101.0
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231.17474	128.0
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240.1825	138.0
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241.19475	539.0
242.2025	149.0
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243.21086	275.0
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248.09593	463.0
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250.10654	99.0
251.18205	200.0
253.15852	106.0
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254.20107	122.0
255.17453	237.0
255.20959	301.0
257.18851	161.0
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260.09637	77.0
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263.10989	81.0
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265.20105	95.0
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450.26825	236.0
462.26984	2590.0
463.27243	1093.0
464.28387	1811.0
465.28342	623.0
466.28638	166.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QO
PEPMASS=464.381466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 85.0972; sirius atomic difference: 6C, 13H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QO
SCANS=1456
ADDUCT=[M+H]+
EXACTMASS=463.37416608
FORMULA=N/A
SPLASH=splash10-00vi-0333900000-4a9d4bd929d0edee8f8e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1997.11292	20.0
1998.25916	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QP
PEPMASS=465.356594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 86.0723; sirius atomic difference: 5C, 10H, 1O; buddy atomic difference: 5C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QP
SCANS=1457
ADDUCT=[M+H]+
EXACTMASS=464.34929393
FORMULA=N/A
SPLASH=splash10-00ds-0983100000-7dda79115c71ae9ecf77
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1995.22974	85.0
1998.01404	67.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QQ
PEPMASS=465.356215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 86.0719; sirius atomic difference: 5C, 10H, 1O; buddy atomic difference: 5C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QQ
SCANS=1458
ADDUCT=[M+H]+
EXACTMASS=464.34891471
FORMULA=N/A
SPLASH=splash10-05rs-0354900000-80ff9271b57ca6f79be4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05066	46.0
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463.23679	38.0
463.33185	28.0
464.28888	29.0
464.33737	50.0
464.4697	54.0
465.27423	23.0
465.34854	78.0
466.04691	26.0
467.20993	25.0
469.34268	28.0
469.38834	35.0
478.34009	30.0
580.3396	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QR
PEPMASS=466.315644
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 87.0313; sirius atomic difference: 3C, 5H, 1N, 2O; buddy atomic difference: 3C, 5H, 1N, 2O); spectral match to CCMSLIB00005465119, "((4R)-4-((3R,5S,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QR
SCANS=1459
ADDUCT=[M+H]+
EXACTMASS=465.3083439
FORMULA=N/A
SPLASH=splash10-06ri-0975300000-b3ad358a12c41ff7854d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.0854	203.0
99.07401	70.0
105.07313	380.0
107.04804	98.0
107.08661	705.0
108.05078	69.0
109.06177	94.0
109.10092	496.0
110.0558	80.0
111.08065	208.0
112.08852	102.0
117.06667	128.0
119.08495	462.0
119.11127	86.0
120.08463	84.0
121.10287	800.0
123.08128	169.0
123.11948	245.0
125.09446	189.0
126.02065	222.0
127.07276	143.0
129.06499	132.0
129.09373	233.0
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133.06041	130.0
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135.11546	963.0
136.11052	80.0
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142.07858	102.0
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143.0612	74.0
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144.08571	144.0
145.10066	717.0
146.04471	74.0
146.10333	312.0
147.1149	1643.0
148.11855	279.0
149.09525	148.0
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155.06314	116.0
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156.07333	212.0
157.0665	121.0
157.10129	712.0
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160.06342	73.0
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192.14647	292.0
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194.11423	71.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QS
PEPMASS=466.314764
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=47.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 87.0305; sirius atomic difference: -4C, 5H, 5N, 2O, 1Si) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QS
SCANS=1460
ADDUCT=[M+H]+
EXACTMASS=465.30746409
FORMULA=N/A
SPLASH=splash10-01sr-1956800000-2b97157d588c1676fb81
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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466.29639	151.0
467.21649	67.0
467.26758	342.0
467.70944	20.0
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492.1908	28.0
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519.26892	24.0
537.16089	47.0
538.26208	36.0
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573.38965	22.0
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578.41321	77.0
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585.80109	24.0
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593.4176	47.0
598.21942	21.0
604.21198	32.0
657.41394	30.0
703.26239	17.0
738.86365	38.0
750.35089	13.0
752.37372	17.0
753.43896	25.0
753.66125	13.0
756.43164	20.0
771.4989	16.0
772.42554	49.0
792.28973	25.0
949.87549	36.0
1267.87512	11.0
1535.58838	44.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QT
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 87.0357; sirius atomic difference: 2C, 5H, 3N, 1O); spectral match to CCMSLIB00006115558, Glycocholic acid - 40.0 eV [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QT
SCANS=1461
ADDUCT=[M+H]+
EXACTMASS=465.3127
FORMULA=N/A
SPLASH=splash10-06u2-3942100000-7d136e995ee1fc8d0995
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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99.04467	1584.3
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120.08999	1858.8
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122.10615	6540.9
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127.11279	2014.6
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149.09776	8476.1
149.13261	11267.7
150.13815	2006.7
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157.08919	2864.8
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351.23169	9984.1
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356.27368	1759.4
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373.27783	1791.9
387.25775	2280.6
393.2832	2412.0
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412.29196	30887.0
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429.30701	2522.5
430.30374	18069.6
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447.35608	8599.0
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450.26807	11706.7
465.29263	7116.6
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466.17377	2531.7
466.24237	7068.0
466.29373	7796.6
466.37689	2708.9
467.27509	19379.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QU
PEPMASS=467.300351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 88.0161) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QU
SCANS=1462
ADDUCT=[M+H]+
EXACTMASS=466.293051426371
FORMULA=N/A
SPLASH=splash10-03ka-2942000000-428dd6ae50ff639aefd7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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153.09138	5343.3
155.0856	5001.4
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467.58237	2487.6
468.14191	4402.4
483.93848	2032.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QV
PEPMASS=467.300708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=47.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 88.0164; sirius atomic difference: 3C, 4H, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QV
SCANS=1463
ADDUCT=[M+H]+
EXACTMASS=466.29340752
FORMULA=N/A
SPLASH=splash10-03l0-0978200000-e19e48491a7570b632fb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QW
PEPMASS=467.301244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 88.0169; sirius atomic difference: 3C, 4H, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QW
SCANS=1464
ADDUCT=[M+H]+
EXACTMASS=466.29394391
FORMULA=N/A
SPLASH=splash10-0310-0898400000-b930231a0ae7269e6042
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.07102	44.0
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117.04176	34.0
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469.32162	56.0
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470.22842	25.0
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563.16675	26.0
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571.31543	16.0
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590.82928	32.0
612.32806	30.0
615.34363	28.0
622.03369	25.0
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626.34412	22.0
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658.24518	18.0
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762.29962	23.0
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790.46436	21.0
811.37457	17.0
844.47333	20.0
922.53027	20.0
1004.63184	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QX
PEPMASS=467.372756
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 88.0885; sirius atomic difference: 5C, 12H, 1O; buddy atomic difference: 5C, 12H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QX
SCANS=1465
ADDUCT=[M+H]+
EXACTMASS=466.365455784255
FORMULA=N/A
SPLASH=splash10-02aj-5977800000-ef8aa1b67b7c022f54f2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05421	321.9
43.09196	6.2
45.03516	49.3
55.05406	121.5
55.10437	19.4
57.06928	596.0
57.24158	35.0
62.05877	156.6
62.0784	9.4
67.05367	664.7
67.14784	8.2
68.29546	32.2
68.83175	94.9
69.06985	917.4
71.08405	186.6
81.06912	1074.5
83.0488	199.3
83.08508	397.3
84.08624	227.0
84.95991	165.4
85.02963	71.1
85.06358	92.6
85.09746	141.2
86.05992	207.1
86.08904	12.9
89.0588	96.7
90.97536	91.1
91.05647	89.1
93.06886	205.3
95.08385	371.5
97.05795	37.1
97.10046	596.9
99.04104	57.7
99.18719	21.1
101.03686	55.3
105.07027	278.3
107.0853	41.6
107.4598	24.0
109.10142	629.1
109.23347	16.0
110.06906	67.8
110.10061	66.3
111.28626	62.1
113.09499	240.2
113.13489	10.1
113.71819	17.5
115.07402	26.3
117.06897	191.2
119.08484	161.2
121.10242	435.5
123.07979	27.0
123.117	631.4
123.53548	26.2
123.74797	13.4
125.06127	40.9
125.09028	36.0
125.476	21.1
126.02192	32.7
129.08995	255.3
129.12973	18.0
131.0844	127.4
133.10027	426.9
133.15428	11.2
133.97929	212.1
135.0793	115.5
135.11737	265.0
135.17259	13.1
137.09256	156.1
137.13086	165.6
139.0751	157.3
139.11055	63.1
141.12746	144.3
141.3508	28.0
142.17889	25.3
145.06148	29.7
145.10034	189.9
146.56618	16.0
151.00389	127.0
151.10995	224.1
151.15024	80.0
153.09273	35.0
153.11711	33.1
155.10458	365.7
156.00076	45.2
157.08632	102.6
157.12489	137.8
161.13306	489.9
161.18356	13.4
163.10931	152.0
163.14749	293.4
163.4187	11.0
163.78792	23.8
165.12189	94.6
167.10612	187.1
169.11069	127.9
171.00668	167.7
171.1015	361.1
171.3183	18.1
173.13052	246.3
175.07564	48.0
175.11227	43.2
175.14885	93.2
177.12511	114.1
177.16031	179.1
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179.14143	67.3
180.14461	143.9
181.12288	23.1
181.34726	35.0
184.07056	248.0
185.13197	182.4
186.15962	54.2
186.19339	8.2
187.14723	165.9
187.58635	26.8
188.07309	67.7
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194.02939	45.4
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201.15958	57.0
203.14485	128.1
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203.24139	8.1
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205.15724	238.3
207.14195	46.1
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209.41719	50.4
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219.12852	46.2
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229.15543	109.2
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235.21057	43.1
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249.18355	74.6
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249.9996	59.3
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259.19955	50.8
259.23566	101.6
261.18082	25.2
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261.25241	217.7
262.44351	23.0
263.15762	50.8
263.19708	82.0
263.24225	57.1
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273.22653	76.2
275.23767	169.5
277.21185	101.3
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279.23074	255.3
280.03351	23.0
283.24344	219.1
287.19421	78.7
287.23843	80.1
287.27264	195.0
288.24496	33.8
289.21097	87.5
289.25101	132.0
289.29941	8.4
291.23129	389.8
291.26721	125.9
293.20749	110.4
293.24356	151.7
293.60193	25.8
295.13562	32.2
296.22659	20.0
297.25494	109.9
298.94714	7.0
299.48654	10.4
301.20294	174.3
301.22055	134.9
301.25369	26.9
301.29065	114.0
302.25378	183.8
303.22885	73.2
303.26624	192.7
303.32828	8.0
305.21255	103.3
305.24234	244.0
305.27765	247.9
306.21835	77.2
307.24402	122.9
307.26266	191.8
309.24811	55.2
315.19849	64.2
315.23111	300.6
315.26761	313.4
315.33408	6.2
316.80206	51.4
317.18219	22.4
317.2504	278.5
317.94623	16.0
318.02963	16.7
319.23038	268.2
319.25867	337.6
321.27771	43.3
322.27707	20.5
324.23715	31.7
325.24866	138.3
325.29846	7.2
327.26788	141.6
329.246	411.8
329.29446	29.2
331.26297	238.1
332.26013	55.5
333.2402	167.3
333.26944	157.0
333.31622	8.6
333.55542	15.8
334.27518	109.6
334.31775	9.8
335.1629	112.2
335.25882	77.6
335.29288	153.7
337.23837	313.2
337.31558	5.1
339.24771	16.1
343.25766	88.3
343.33536	16.1
343.69507	16.5
345.27582	33.4
347.25623	199.3
347.29794	69.4
349.27686	133.2
350.27066	85.5
351.29529	32.7
357.28949	41.0
357.63797	9.1
357.92737	14.0
358.24954	32.6
359.32355	46.2
361.31049	7.2
364.30469	85.0
365.93243	11.1
367.33975	51.2
369.31729	62.1
370.19748	17.4
371.32632	214.7
371.79309	71.6
374.34915	81.9
375.26465	39.5
375.32718	7.9
375.76657	10.6
377.33218	153.0
378.31665	67.0
382.6788	43.4
383.32697	56.0
385.30563	115.3
385.34283	274.7
386.01801	13.1
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387.32901	23.3
387.35181	51.1
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396.33768	209.9
397.29919	83.9
403.32672	248.4
403.35706	995.7
403.76727	125.1
403.789	74.3
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404.30212	46.3
404.35831	100.5
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413.34146	2505.5
413.44229	9.2
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414.33719	78.1
415.32556	16.1
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417.33334	215.2
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421.30002	5.0
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435.28824	40.6
435.3392	60.1
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447.21805	107.2
447.28448	8.0
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450.1557	31.1
450.22473	25.0
450.34998	24.0
450.40094	123.2
451.36465	261.4
467.12283	113.0
467.30103	266.0
467.34857	339.6
468.40134	24.5
468.5643	11.4
479.82724	38.4
501.17511	26.3
531.23578	27.5
581.28729	38.1
1053.06555	29.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QY
PEPMASS=467.373192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 88.0889; sirius atomic difference: 5C, 12H, 1O; buddy atomic difference: 5C, 12H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QY
SCANS=1466
ADDUCT=[M+H]+
EXACTMASS=466.365892196801
FORMULA=N/A
SPLASH=splash10-01qa-5976500000-cca82d557720ab27124d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05536	91.1
44.05016	1029.4
44.07796	13.0
44.53792	56.0
45.05338	277.9
46.06531	223.0
48.23438	7.0
55.0544	91.6
57.03339	363.5
57.07	935.5
58.07378	110.0
67.05524	362.5
69.07025	1008.5
69.22755	33.5
71.08654	369.6
79.05255	447.2
79.13316	20.8
81.07014	1477.3
81.72761	24.0
83.08544	981.3
83.12798	11.4
84.0888	202.0
84.13454	7.1
85.0291	442.1
85.09994	187.2
86.09529	146.3
87.04414	247.5
87.08033	8.9
91.05302	126.4
93.06956	344.9
94.52268	5.1
95.08603	1172.3
95.12853	18.0
97.06509	215.4
97.10118	1262.4
97.30513	40.1
97.34972	28.7
99.116	125.9
101.0225	230.0
101.05969	68.2
105.06864	613.0
105.10476	22.1
105.66605	16.9
107.04985	66.1
107.08224	43.4
109.10127	762.0
109.15099	25.8
109.21645	35.6
109.23339	7.3
109.55341	15.8
109.71279	23.4
111.07973	231.7
111.11566	475.3
111.16183	5.0
113.09451	285.2
113.13322	45.2
115.11327	102.0
117.06884	148.3
117.09807	10.1
119.08395	320.0
119.10863	22.1
121.06465	241.6
121.10084	606.1
121.14775	15.0
123.07767	129.6
123.11604	987.1
123.16898	11.0
125.0575	23.5
125.09633	55.2
125.13152	158.8
127.07448	168.6
127.10799	155.8
127.14845	89.0
129.05354	201.6
129.07065	81.3
129.10588	6.1
131.04906	30.4
131.41954	22.1
133.10062	402.8
134.83086	99.0
134.85518	13.2
135.08028	456.3
135.11597	255.1
135.15323	7.0
137.09535	285.9
137.12993	211.4
137.29219	6.0
139.07246	43.8
139.11203	182.4
139.12875	60.6
139.14929	8.0
140.14157	171.0
140.88898	15.3
141.09013	139.8
141.12772	120.1
141.39876	18.8
145.05948	40.2
145.09917	542.0
145.1524	8.0
147.07581	116.0
147.11693	326.8
147.31102	10.9
148.12227	32.3
149.09317	134.4
149.13058	555.9
149.26959	15.2
151.07649	16.1
151.11003	482.1
151.14627	135.0
152.18558	19.0
153.12518	264.4
155.01134	252.5
155.10693	687.6
155.16084	12.9
157.09795	163.6
157.11899	182.9
157.70981	49.7
159.11826	31.1
161.06676	58.3
161.09839	25.1
161.12997	120.4
162.13286	48.6
163.10593	317.8
163.1479	482.4
163.19316	25.6
164.87012	11.1
165.12631	395.5
165.15984	213.7
167.10594	257.2
169.12184	275.5
169.15958	23.0
171.11525	154.7
171.13861	196.4
172.02812	35.4
173.09332	18.8
173.12961	458.3
175.08752	9.8
175.14622	214.0
177.12427	303.6
177.15916	371.8
178.12816	114.8
179.14165	164.5
180.16522	14.2
181.10182	171.3
181.11963	385.8
181.1579	247.2
184.07085	150.4
185.07367	58.1
185.13022	323.2
187.14424	475.8
189.1241	42.0
189.16623	133.3
190.16325	54.1
190.27351	13.1
191.10062	279.6
191.13585	46.9
191.18272	256.2
191.23224	15.6
193.11943	223.1
193.15688	333.0
193.19493	98.4
195.02835	62.5
195.17261	55.7
195.23492	25.8
196.13707	20.0
197.13072	93.5
199.14677	229.2
199.24994	54.4
201.1597	159.0
202.16396	150.2
203.0939	71.8
203.14316	54.0
203.1817	233.3
204.57811	28.1
205.15799	140.3
205.18605	44.3
207.13397	130.3
207.17192	123.1
207.20947	60.6
208.09477	8.1
209.14854	54.1
209.18558	16.0
211.05496	35.1
211.14821	165.0
211.21124	7.2
211.24193	6.0
213.16064	136.9
215.18083	63.2
217.1201	45.0
217.16093	62.0
217.19304	90.3
218.19247	15.0
219.13438	103.0
219.17165	236.9
219.20927	68.1
220.12802	42.1
220.17714	142.3
221.15649	229.0
221.18825	162.4
221.22296	148.3
221.34343	90.6
223.16753	252.2
223.20035	141.7
225.16121	14.1
226.1821	61.3
227.14258	48.4
227.9147	50.9
228.19389	14.0
229.19084	121.2
230.04585	152.1
231.17564	252.5
231.20169	62.2
233.18835	179.1
235.1644	128.7
235.20219	56.1
235.97491	36.0
237.1544	110.3
237.1769	84.6
239.17738	212.6
241.0856	194.1
241.10583	88.3
241.19374	101.7
241.39043	29.8
241.6282	17.0
243.20818	381.5
244.14339	101.0
244.21907	27.0
245.14774	88.5
245.18964	25.3
245.22276	210.0
246.15228	48.6
246.61063	9.1
247.16795	38.3
247.20161	10.7
247.24057	171.3
248.31744	12.0
249.14824	120.0
249.17914	176.1
249.21822	138.9
249.24988	14.0
250.16299	75.9
251.20021	365.9
251.77628	29.5
252.19679	104.1
254.19366	13.5
255.16559	84.5
255.20953	94.8
257.20181	30.4
259.16644	129.7
261.18503	155.6
261.21982	216.4
261.25717	232.0
262.21997	57.3
263.16504	57.2
263.20291	77.9
263.23199	50.1
263.2681	107.0
263.49182	18.6
265.18228	77.0
265.21277	300.7
265.25125	48.9
266.21967	37.4
267.2139	112.4
269.22229	94.4
271.19617	25.0
271.2381	173.5
273.21744	125.1
273.25754	421.2
273.61252	34.0
275.19986	250.9
275.23749	89.4
275.27054	79.0
275.72784	15.6
277.07495	32.2
277.21021	362.6
277.25046	175.4
277.88937	115.0
277.93356	9.3
278.2149	82.5
279.11432	18.9
279.23114	1351.7
279.30145	12.1
279.35226	26.1
280.78638	69.6
281.04834	47.0
281.22427	111.1
281.28116	179.4
281.34634	6.1
283.23651	115.4
283.42615	11.0
283.60181	9.1
285.21848	223.4
285.26065	165.2
287.19897	186.6
287.23996	181.6
287.27005	232.4
288.17258	27.4
289.21121	62.7
289.25381	104.5
289.72037	18.2
290.10413	54.0
291.18463	70.0
291.23297	647.7
291.2645	369.3
292.20758	78.0
292.23981	100.8
293.16254	6.1
293.21359	161.1
293.24298	218.6
293.27792	34.8
294.2121	61.3
294.30948	48.3
294.65906	25.9
295.22977	216.2
295.31845	1272.0
295.39148	14.2
297.21823	48.7
297.26187	89.2
299.23706	165.4
299.27261	176.1
301.21213	509.9
301.40683	13.1
301.77524	18.0
303.23029	246.9
303.26953	56.4
303.30121	100.7
305.20694	227.1
305.24866	556.2
305.32571	50.3
306.25003	12.0
307.23987	98.5
307.26129	264.0
307.30115	158.0
307.35257	9.1
308.29218	37.1
309.24887	320.5
309.85138	25.6
311.23087	74.4
311.25433	27.3
312.2308	33.0
312.32343	142.3
313.25235	147.4
313.29065	14.2
313.33093	552.2
313.43195	25.6
314.32578	65.2
315.23196	356.6
315.26755	280.3
316.20065	14.4
316.27081	33.8
316.35526	30.1
317.28125	64.9
319.22473	468.5
319.26239	603.4
319.36224	8.2
319.44946	38.6
319.64267	35.8
319.78571	40.2
320.27017	18.1
321.27634	332.0
321.34158	8.0
321.44843	14.9
322.2377	86.0
322.93942	18.2
325.25027	169.3
327.11493	27.3
327.26843	57.1
329.25055	172.5
330.24811	44.1
330.45874	34.9
331.10092	46.0
331.26236	1550.2
331.32483	22.4
331.90109	31.1
332.04568	32.2
332.26474	173.0
333.24936	166.9
333.27975	371.9
333.84131	14.0
335.28564	74.3
337.23511	377.3
337.28729	18.7
337.31216	5.2
337.53595	7.2
339.14954	8.2
339.30515	128.5
339.43057	12.3
339.89206	16.0
340.26877	60.8
341.27451	50.7
342.82156	34.1
343.2598	189.3
343.33292	131.1
343.8013	8.1
344.0206	52.3
345.27545	371.4
345.33765	7.2
347.2558	130.8
347.32669	146.0
347.49298	10.1
347.5386	41.7
349.27081	371.7
349.31186	70.6
351.21524	134.8
351.24664	193.9
355.13885	53.5
357.27402	45.5
360.29538	71.0
362.00525	54.6
362.32501	18.1
363.28949	289.1
365.26471	42.6
366.22122	132.0
367.32919	88.2
368.11304	17.4
369.57626	42.6
371.33572	140.1
375.29547	95.2
375.34073	23.6
375.4631	5.3
376.28479	44.0
377.31985	388.7
377.37891	23.4
378.32208	13.7
379.28601	67.2
380.19366	24.2
382.72586	11.4
384.28693	27.7
385.35236	43.0
386.35519	117.0
387.17795	31.6
387.28006	65.7
389.33859	1190.0
389.40903	27.3
389.44406	13.0
389.88483	32.2
390.16586	9.6
390.26157	32.0
390.34784	170.0
390.38449	16.3
393.29126	88.8
394.297	70.0
395.32742	515.3
396.31802	34.6
403.35736	1754.6
403.92599	39.2
404.0528	129.0
404.10101	14.1
404.31085	37.0
404.35818	208.0
405.37494	111.0
408.35941	61.8
411.31866	69.3
413.25061	46.0
413.33969	3399.5
413.43372	12.7
413.52225	121.5
413.67133	34.0
413.72827	20.9
413.79892	11.1
413.93054	12.3
413.96844	32.3
414.07458	9.0
414.16815	20.5
414.33966	397.9
414.65228	19.9
415.09473	18.7
420.33954	17.4
421.23123	13.0
421.36685	36.0
431.3494	2075.2
431.90408	11.1
431.96268	42.2
432.02695	14.0
432.0766	30.3
432.33273	67.3
432.35861	164.7
435.30804	74.1
439.54053	20.2
449.36136	1384.8
449.72101	50.2
449.87347	70.2
450.10217	39.1
450.35336	183.2
450.70782	62.9
450.73068	37.9
450.90851	24.9
453.77625	12.0
465.15289	40.9
466.02158	26.1
466.62421	30.2
467.06204	23.9
467.12589	70.8
467.22351	42.5
467.31815	2080.3
467.44202	38.4
467.79977	76.8
468.04996	68.0
468.20157	37.7
468.27408	30.5
468.31409	12.1
468.3819	29.5
468.67548	45.8
471.98563	11.1
472.71936	16.3
504.3299	61.6
533.97626	14.0
628.60187	56.9
672.58899	11.1
673.59967	55.6
716.65979	8.0
751.66028	19.7
800.08026	28.4
819.34991	17.7
933.66998	21.0
1063.06311	38.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002QZ
PEPMASS=468.277937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 88.9936); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465550, "2-((3R)-3-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002QZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002QZ
SCANS=1467
ADDUCT=[M+H]+
EXACTMASS=467.27063736937504
FORMULA=N/A
SPLASH=splash10-016r-2964700000-7a538c7c7082f88c94a6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.02984	2043.2
52.03239	3852.2
52.03503	11269.2
69.07027	2169.6
73.62321	1471.5
74.09681	1902.1
75.339	1747.4
76.03968	13167.0
79.05446	1653.7
81.07032	15943.7
83.08611	2595.7
85.64403	1567.0
92.65964	6391.2
92.66468	1690.9
93.07008	6948.8
95.08572	14467.3
97.06507	2500.1
105.06992	3512.9
107.08532	14405.0
109.06495	3069.9
109.10152	11580.4
111.08057	3356.1
119.08571	10802.0
121.10108	22441.2
123.11704	2542.1
125.09602	2740.9
126.0219	61401.9
127.81282	1928.4
128.01752	2806.9
129.13795	2569.8
131.08519	3512.3
133.10056	12301.4
135.11658	17295.2
140.0683	8688.5
145.10114	8616.8
147.11633	15349.1
149.13246	16916.6
156.07697	1850.5
159.11678	9555.1
161.0959	3333.8
161.13208	26333.1
163.11176	10233.0
163.14764	11164.8
171.11726	2357.8
173.13254	7848.5
175.11115	3272.2
175.14795	36600.0
176.15157	1728.9
177.12642	2467.2
177.16486	1796.8
185.13251	6340.9
186.13646	3631.2
187.1483	7680.7
189.1274	1948.1
189.16357	11005.3
197.13261	3880.4
199.14795	11240.6
201.16356	49129.5
203.14253	2039.2
205.16016	2016.4
211.14966	5467.0
213.16316	11419.7
215.14365	6840.3
215.17953	19536.6
217.15858	7118.3
225.16411	3585.8
227.17885	2703.3
229.15849	8441.9
231.17358	9228.3
232.17735	2941.5
237.16348	2706.6
243.17406	8910.2
245.18916	2071.3
248.09439	4214.7
251.17903	2417.9
255.20912	2342.6
259.2066	2123.1
262.32117	1944.7
265.19467	3727.8
269.18817	1821.8
274.11063	3575.9
281.2247	13040.9
283.24121	73873.3
284.24319	2171.0
286.10983	6266.0
288.12701	14478.2
297.25815	8016.7
299.13989	2943.6
300.12744	8979.7
302.14178	3778.3
307.24106	37536.2
308.24863	2211.0
314.14078	3185.0
316.15872	3415.5
320.24655	2112.0
321.2482	2012.4
323.23685	2477.5
325.25217	89270.3
337.25116	4028.6
338.25516	9323.0
339.26007	4030.5
340.15646	6794.9
355.22504	2296.7
355.2637	1955.4
356.26572	8841.9
368.18909	2320.4
377.28564	2622.3
378.28568	2831.4
396.29575	3471.6
413.28854	2101.6
414.29959	4098.4
432.25958	2717.3
450.26633	61052.4
450.33008	2251.0
468.20395	7224.1
468.30988	240694.6
469.31412	9601.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002R0
PEPMASS=468.276459
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 88.9922; sirius atomic difference: 4C, -1H, 3N); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465550, "2-((3R)-3-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002R0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002R0
SCANS=1468
ADDUCT=[M+H]+
EXACTMASS=467.26915906
FORMULA=N/A
SPLASH=splash10-0fc0-0983100000-97fb39eb282ec8b043ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08551	485.0
96.08509	119.0
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318.1582	75.0
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342.17221	515.0
353.22635	100.0
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356.19357	124.0
368.12546	102.0
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370.19962	116.0
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382.19812	96.0
394.20187	66.0
408.22354	113.0
412.1568	83.0
413.30334	74.0
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433.23877	86.0
450.26044	3491.0
451.18195	88.0
451.26587	1182.0
452.21231	65.0
452.26712	236.0
468.28214	74.0
469.2681	111.0
520.22394	66.0
1692.00769	69.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002R1
PEPMASS=468.276844
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 88.9925; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 2C, 3H, 1N, 1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002R1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002R1
SCANS=1469
ADDUCT=[M+H]+
EXACTMASS=467.269543512714
FORMULA=N/A
SPLASH=splash10-014i-1622900000-a3a978333cc85fe622d1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.0317	5103.1
52.03455	15567.1
52.92912	1036.8
59.19242	1143.4
60.04504	2301.9
65.5747	1227.3
67.05527	1710.6
70.06564	2510.1
81.07019	8278.2
83.04967	1528.7
83.08629	2511.3
86.09699	1609.1
91.05493	1414.9
93.07044	2169.9
95.04983	1420.8
95.06126	3113.3
95.08593	13256.0
97.06492	1719.1
97.1012	1908.2
105.07069	2261.3
107.08573	11088.7
109.10137	6647.0
110.07182	40105.4
111.08089	2228.8
112.08698	7548.2
113.09653	2774.9
116.0707	2061.9
119.08606	2710.9
120.08071	5601.1
121.10188	12833.5
122.06044	1274.3
123.11728	2023.6
125.09589	1942.8
125.62437	1385.7
126.02175	57038.1
131.08568	3193.7
133.10141	7349.3
135.08057	1428.8
135.1161	12524.3
137.13312	1413.2
145.10089	2973.1
147.11758	12847.6
149.09537	1627.0
149.13156	11400.7
151.10979	2302.6
151.42386	1658.6
156.06427	1837.6
156.07698	72822.7
157.10127	1797.7
159.11684	8360.4
161.09773	1805.3
161.13268	15090.0
163.11189	2857.6
163.14746	4851.9
165.12791	4324.9
168.10164	3042.4
173.13362	5605.5
174.11217	1409.0
175.14711	15040.9
177.12717	2204.5
180.10188	2265.8
185.13347	2067.8
187.14699	2531.1
189.16391	5920.7
199.14853	6201.6
201.16248	19194.8
203.14449	1298.0
203.18019	1612.7
211.1474	1396.1
212.05237	1630.6
213.16373	4964.0
215.14323	5638.4
215.1787	10549.2
217.15953	5254.6
221.51239	1659.6
225.16202	1929.5
229.15903	5004.8
231.17589	1682.7
237.16348	1625.3
243.17447	5620.8
248.09593	1561.6
251.17824	4986.5
259.20343	1784.4
262.11295	2257.1
274.10861	6502.6
277.21655	5738.2
281.22552	4925.7
283.23959	45602.4
286.10989	1844.6
288.12625	7152.4
295.22531	11618.4
297.16022	1935.1
297.25742	5810.6
299.23581	1685.5
300.12634	2522.9
301.25385	6866.5
302.14346	2126.3
307.24191	19209.7
310.17505	1776.8
315.60767	1530.7
325.15121	6386.2
325.25095	47969.4
337.21533	2184.6
342.17331	1785.6
343.16605	15164.4
344.17221	13626.2
354.20535	3223.9
355.22546	2412.8
368.18655	1556.7
395.29285	1693.4
396.29355	1617.1
404.2912	8309.4
407.28366	2710.4
422.2373	2351.9
422.30237	80626.4
423.29254	5987.8
424.32007	13095.7
450.27057	19512.7
467.29422	1747.4
468.19922	18669.6
468.30185	361349.4
469.31259	6259.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002R2
PEPMASS=468.277937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 88.9936) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002R2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002R2
SCANS=1470
ADDUCT=[M+H]+
EXACTMASS=467.27063736937504
FORMULA=N/A
SPLASH=splash10-016r-2964700000-a6146778d0b919aa67bc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.02969	1949.9
52.03242	3837.9
52.03491	10770.6
69.07016	2148.1
73.62311	1462.8
74.09689	1891.2
75.33907	1742.4
76.03978	13048.4
79.05456	1643.9
81.0702	15766.4
83.0863	2556.1
85.64419	1551.1
92.65966	6387.8
92.66473	1689.2
93.07045	6418.5
95.08585	14350.8
97.06492	2483.5
105.06968	3465.4
107.08565	13982.7
109.06464	3006.1
109.10138	11514.1
111.0809	3290.3
119.08607	10516.4
121.1016	21386.7
123.11729	2520.4
125.09589	2735.4
126.02187	61397.8
127.81322	1890.2
128.01767	2799.7
129.13768	2545.0
131.08569	3411.1
133.10078	12197.0
135.11623	16973.9
140.06863	8558.1
145.10089	8558.0
147.11717	14350.0
149.13194	16426.3
156.0773	1835.2
159.11684	9550.8
161.09579	3331.3
161.13257	25778.4
163.11189	10214.0
163.14746	11133.2
171.11823	2267.7
173.13147	7293.9
175.11223	3097.4
175.14745	35976.8
176.15196	1716.2
177.12717	2397.6
177.16519	1785.8
185.13348	5935.9
186.13615	3616.4
187.14941	6996.1
189.12691	1927.5
189.16391	10931.1
197.13293	3867.1
199.14853	11058.7
201.16272	47652.9
203.14175	1997.7
205.16124	1952.9
211.15033	5318.5
213.16374	11264.2
215.14325	6777.4
215.17952	19536.5
217.15955	6904.9
225.16524	3479.4
227.17818	2677.0
229.15904	8352.9
231.17256	8944.8
232.17586	2817.4
237.1635	2706.6
243.17448	8866.5
245.19014	2031.5
248.09595	4050.4
251.17825	2389.7
255.20923	2342.2
259.2074	2098.9
262.32236	1901.8
265.19458	3727.4
269.1875	1808.3
274.10864	3411.1
281.224	12926.2
283.23978	71594.0
284.24188	2125.8
286.10992	6265.3
288.12668	14455.0
297.25742	7959.2
299.13766	2812.4
300.12637	8833.6
302.14346	3681.8
307.24234	36760.7
308.24646	2133.3
314.1398	3157.7
316.15613	3233.7
320.24731	2100.0
321.24976	1969.9
323.23575	2453.8
325.25146	88763.5
337.25058	4020.1
338.25726	8932.9
339.2626	3875.7
340.15927	6225.3
355.22546	2293.4
355.26358	1955.1
356.26276	8294.1
368.18655	2241.6
377.28329	2551.1
378.2861	2828.7
396.29358	3396.1
413.2894	2097.2
414.30328	3951.7
432.26218	2650.3
450.27011	58101.6
450.33405	1990.8
468.20569	7096.5
468.3114	238695.6
469.31262	9520.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002R3
PEPMASS=468.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 88.9937; sirius atomic difference: 4C, -1H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002R3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002R3
SCANS=1471
ADDUCT=[M+H]+
EXACTMASS=467.2707
FORMULA=N/A
SPLASH=splash10-0zi1-2942100000-4d8e94d3a7186f2e62ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
64.19907	1206.3
67.05461	1998.1
70.06547	2400.0
79.05417	1365.4
81.07008	4773.4
83.08544	2040.9
86.09689	3568.7
89.63086	1366.2
93.07012	3126.2
95.08572	5124.3
105.07014	2574.9
107.0856	5094.2
109.10123	4586.0
112.11211	6159.2
119.08585	3996.1
120.08123	3359.7
121.10106	7078.8
126.02186	13650.2
133.10133	4001.8
135.08066	1361.5
135.1167	4881.3
145.10158	3928.5
146.09653	15447.7
147.11656	5176.3
149.13235	2895.6
159.117	2624.3
161.13261	5412.9
162.09142	1913.1
163.11247	1725.4
163.14789	2068.6
173.1322	2648.4
174.12801	1563.6
175.14786	6059.7
184.07249	1842.2
185.13275	2208.3
187.14844	2524.3
201.16402	8885.2
212.91048	1234.3
215.1432	3369.2
215.18059	2497.7
220.72656	1534.3
225.45949	1351.4
251.17946	1429.1
254.15417	1369.7
259.18063	8831.6
263.10117	1536.2
274.11066	2778.6
275.17624	2971.8
281.22632	2814.2
283.2417	14129.1
287.17346	2360.5
300.12564	2474.2
307.24289	7635.5
325.25247	15281.2
345.14493	10927.5
376.60754	1478.5
450.26764	22514.6
468.28897	2323.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002R4
PEPMASS=469.31488
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 90.0306) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002R4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002R4
SCANS=1472
ADDUCT=[M+H]+
EXACTMASS=468.307580371094
FORMULA=N/A
SPLASH=splash10-0901-2940000000-5b0fe1e8d7051858e4dd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05514	14611.6
57.07072	16590.9
67.05506	38497.5
68.02068	3368.5
69.03428	2454.4
69.07069	46262.7
69.2141	2674.9
71.04975	3188.1
71.08635	15314.2
71.64982	2378.3
79.0549	17931.0
80.32362	2533.2
81.0657	3664.9
81.07055	131695.6
83.0862	51991.3
85.06537	5649.8
85.10174	9686.4
89.06039	3058.8
91.05465	13241.1
93.0705	89975.7
95.04951	3358.7
95.07984	5155.4
95.08608	223836.9
95.09233	3347.2
95.5033	2674.2
97.06541	9943.3
97.10158	28508.9
99.04475	4639.7
99.08092	3763.4
105.06358	2648.5
105.07044	49277.7
107.08598	169781.7
108.32451	2487.6
109.06504	5430.4
109.10165	144327.8
111.04405	3269.2
111.0811	18034.6
111.11707	14926.4
117.07029	4713.6
119.08582	149827.8
121.0648	2839.2
121.09241	2711.3
121.09495	3473.3
121.10144	170950.0
121.11465	2631.9
123.0805	9331.6
123.11711	91091.7
125.09527	2265.5
129.06937	3831.6
131.08575	31650.0
133.09134	4861.1
133.10132	115330.0
135.0804	11147.7
135.10648	4847.3
135.11694	178529.4
137.09595	4264.1
137.13263	42621.7
139.03937	9347.6
139.07495	4137.8
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451.35648	15044.2
451.5405	2675.3
469.31387	10883.7
469.36371	27685.3
END IONS

BEGIN IONS
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002R6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002R6
SCANS=1474
ADDUCT=[M+H]+
EXACTMASS=468.34027252
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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1826.724	20.0
1986.34961	20.0
1996.25891	20.0
1996.75635	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002R7
PEPMASS=469.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 90.0657; sirius atomic difference: 4C, 10H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002R7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002R7
SCANS=1475
ADDUCT=[M+H]+
EXACTMASS=468.3427
FORMULA=N/A
SPLASH=splash10-055b-2944100000-10ffcf38aa6f79d992ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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447.34622	6394.4
469.29456	21190.7
470.24619	1741.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002R8
PEPMASS=469.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 90.0657; sirius atomic difference: 4C, 10H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002R8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002R8
SCANS=1476
ADDUCT=[M+H]+
EXACTMASS=468.3427
FORMULA=N/A
SPLASH=splash10-016s-3953200000-2910a3b8fdcb89995e9d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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434.33484	8040.3
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450.26721	7341.6
451.27881	2770.2
451.33591	2746.1
452.25189	14214.7
468.27695	31234.2
469.29196	303339.7
470.29608	94442.1
494.97229	1733.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002R9
PEPMASS=469.35391
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 90.0696; sirius atomic difference: 4C, 10H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002R9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002R9
SCANS=1477
ADDUCT=[M+H]+
EXACTMASS=468.3466098447301
FORMULA=N/A
SPLASH=splash10-0abd-2955100000-5be3cc4c5cc80ba14407
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
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469.29205	67601.8
470.29199	21108.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002RA
PEPMASS=469.351147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 90.0668) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RA
SCANS=1478
ADDUCT=[M+H]+
EXACTMASS=468.34384652
FORMULA=N/A
SPLASH=splash10-0zos-0594000000-7a963491cd0669cc4cc5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002RB
PEPMASS=469.350132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 90.0658; sirius atomic difference: 6H, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RB
SCANS=1479
ADDUCT=[M+H]+
EXACTMASS=468.34283221
FORMULA=N/A
SPLASH=splash10-01b9-0453900000-44833865c75778b2585d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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BEGIN IONS
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448.30875	21.0
449.25613	46.0
451.3396	52.0
452.36206	31.0
452.56976	25.0
453.30588	20.0
458.7695	33.0
464.97974	30.0
466.74026	42.0
466.78802	28.0
467.13434	28.0
467.29651	18.0
468.36273	16.0
469.14648	41.0
469.24954	59.0
469.35803	100.0
469.75162	45.0
470.16357	23.0
470.31915	26.0
470.35037	21.0
471.25452	37.0
471.33044	18.0
472.22446	17.0
472.9577	19.0
473.49203	28.0
487.25537	19.0
503.29315	18.0
549.29944	21.0
564.35901	21.0
577.36176	24.0
587.86047	36.0
593.289	29.0
615.67755	35.0
615.72198	19.0
655.3913	17.0
701.41406	21.0
724.44958	19.0
749.42871	28.0
778.43317	19.0
915.48749	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002RF
PEPMASS=469.354939
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 90.0706; sirius atomic difference: 5C, 6H, 4N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RF
SCANS=1483
ADDUCT=[M+H]+
EXACTMASS=468.34763896536
FORMULA=N/A
SPLASH=splash10-0uxs-3965200000-a6729c5c15cd70692a56
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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52.14198	841.4
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52.25891	727.4
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71.04975	12271.9
71.08617	1384.6
71.84357	1179.8
72.08134	4098.4
74.06029	884.9
76.03974	906.1
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81.03399	908.1
81.07044	27571.0
82.06562	1705.6
82.07358	2821.3
83.04971	5257.1
83.08144	1055.9
83.08605	22284.3
84.04494	1457.4
84.08131	19890.0
85.02876	1208.7
85.06526	9216.5
86.09684	8710.7
87.04447	976.1
91.05457	4778.8
93.07034	14403.3
94.06521	1098.4
94.07383	812.4
95.04951	5081.4
95.06064	984.9
95.086	24862.4
96.0816	808.2
96.0892	1432.9
96.3842	734.4
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97.10134	5474.4
98.06091	949.8
98.98459	39072.3
99.04475	1121.9
99.08088	11916.8
101.06021	1526.1
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104.479	660.2
105.07019	11649.3
107.0493	3089.5
107.07922	1181.6
107.08592	23322.5
108.08099	6741.2
108.08824	1438.0
109.06542	5852.2
109.10154	19283.9
110.06075	923.6
110.07128	3654.5
110.10484	1413.1
111.04413	1546.7
111.08057	3670.0
111.11754	848.5
112.02037	821.3
112.07568	985.9
113.05975	1209.8
113.09634	1773.3
115.07567	14733.6
116.07116	5296.1
116.07795	881.2
117.07034	3122.6
119.08582	18097.2
120.08092	3887.8
120.08871	1766.9
121.06493	4243.4
121.1014	21428.8
122.09667	1171.2
122.10474	1299.7
123.08047	4734.3
123.11671	7781.9
124.07594	14193.5
125.05987	876.1
125.09628	13402.6
126.0915	30191.7
126.10055	1217.0
126.12752	1491.5
127.07479	892.1
127.09493	1133.7
127.112	11902.3
128.07077	6054.9
129.06981	1134.1
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131.08565	10077.5
132.08884	1076.5
132.10236	1213.4
133.06441	1667.0
133.10117	17961.7
134.09605	2812.3
134.10519	1210.9
135.0446	986.6
135.05638	751.7
135.08054	6161.2
135.11705	14386.6
136.07562	3496.8
136.12006	1001.9
137.05988	1700.0
137.09625	6882.9
137.13275	1798.6
138.0912	3027.6
139.0495	1106.5
139.0755	3771.6
139.11186	1881.5
140.06859	3204.7
141.0909	734.6
141.12683	779.3
143.08543	8215.8
143.10681	17423.0
144.0793	772.4
144.08955	1338.6
144.09903	771.1
144.11023	907.7
145.06419	822.3
145.10135	24305.2
146.05919	941.7
146.1055	1081.3
147.08025	1846.7
147.11691	17453.0
148.07413	2952.6
148.12029	1193.9
149.05934	1147.8
149.09619	6559.3
149.13257	9950.4
150.05478	800.1
150.09102	3608.3
151.07538	4083.1
151.11154	3948.2
152.07011	3197.8
153.09099	1079.2
153.12738	1193.6
155.04578	917.8
155.07021	671.1
155.08441	3331.3
155.10712	851.8
156.07707	3453.2
157.06142	852.4
157.10088	12560.3
158.10454	1483.1
159.07983	1001.5
159.11687	22755.8
160.07439	890.9
160.12001	1576.4
161.09573	4540.8
161.13225	11945.0
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162.13596	1422.9
163.07512	1112.3
163.11159	6294.8
163.14786	5521.3
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165.09084	7141.8
165.12711	1434.8
166.08623	22770.2
168.10179	17137.2
169.10139	7164.9
170.10518	946.6
171.11641	10583.6
172.07323	871.5
172.12067	853.1
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173.09421	3399.9
173.13255	18606.9
174.13553	1784.2
175.11186	3941.3
175.14833	9733.8
177.09062	1445.5
177.1275	3393.3
177.16373	6180.9
178.08644	1818.3
179.10622	1045.4
179.1432	1892.2
180.10199	19948.1
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181.1212	1380.0
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183.11688	11424.0
184.0742	929.4
184.12115	842.2
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186.72702	822.8
187.11147	1666.5
187.14827	16088.4
188.15182	1798.1
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189.12717	3200.5
189.16393	8914.8
190.16661	794.8
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191.17912	1217.8
193.12219	1207.8
193.15866	2999.0
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199.11153	1202.8
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205.1588	19521.7
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219.13863	1390.1
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220.09669	1063.8
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229.13722	844.9
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469.42407	933.6
470.26721	35389.5
470.32684	15139.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002RG
PEPMASS=471.24204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 91.9577) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RG
SCANS=1484
ADDUCT=[M+H]+
EXACTMASS=470.23474038
FORMULA=N/A
SPLASH=splash10-0ab9-0648900000-d9431a5e56c5a75726f9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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838.28302	15.0
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872.41211	18.0
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END IONS

BEGIN IONS
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PEPMASS=471.312594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0283; sirius atomic difference: 4C, 6H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RH
SCANS=1485
ADDUCT=[M+H]+
EXACTMASS=470.30529401
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002RI
PEPMASS=471.343555
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0593; sirius atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RI
SCANS=1486
ADDUCT=[M+H]+
EXACTMASS=470.33625451
FORMULA=N/A
SPLASH=splash10-0zmi-0798100000-79ba07eb12344db0c47e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002RJ
PEPMASS=471.344122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0598; sirius atomic difference: 2C, 8H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RJ
SCANS=1487
ADDUCT=[M+H]+
EXACTMASS=470.33682169
FORMULA=N/A
SPLASH=splash10-00di-0444900000-9e520f8a11b38feda3a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002RK
PEPMASS=471.344992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0607; sirius atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RK
SCANS=1488
ADDUCT=[M+H]+
EXACTMASS=470.33769201
FORMULA=N/A
SPLASH=splash10-0hn1-0984500000-b1f315a7f446812d2835
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PEPMASS=471.345131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0608; sirius atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RL
SCANS=1489
ADDUCT=[M+H]+
EXACTMASS=470.33783082
FORMULA=N/A
SPLASH=splash10-0h2r-0894500000-cb9ecad054dc134a8d92
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002RM
PEPMASS=471.345421
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0611; sirius atomic difference: 1C, 8H, 4N, 1O; buddy atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RM
SCANS=1490
ADDUCT=[M+H]+
EXACTMASS=470.33812103
FORMULA=N/A
SPLASH=splash10-00di-0343900000-014414c9531fce423875
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002RN
PEPMASS=471.345751
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0615; sirius atomic difference: 7C, 8H; buddy atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RN
SCANS=1491
ADDUCT=[M+H]+
EXACTMASS=470.33845129
FORMULA=N/A
SPLASH=splash10-1070-0861900000-1cd3c81203059469e5a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002RO
PEPMASS=471.345804
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0615; sirius atomic difference: 1C, 8H, 4N, 1O; buddy atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RO
SCANS=1492
ADDUCT=[M+H]+
EXACTMASS=470.33850447
FORMULA=N/A
SPLASH=splash10-00di-0353900000-a5880e44207b3405d181
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=471.345882
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0616; sirius atomic difference: 2C, 8H, 2N, 2O; buddy atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RP
SCANS=1493
ADDUCT=[M+H]+
EXACTMASS=470.33858177
FORMULA=N/A
SPLASH=splash10-00di-0463900000-9ab0005db0f434639938
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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428.36481	160.0
428.6817	20.0
429.2952	316.0
429.32404	240.0
429.37888	432.0
430.32968	116.0
431.16312	208.0
431.35043	664.0
432.35901	256.0
433.29913	176.0
433.30933	144.0
433.33609	156.0
433.37439	164.0
435.33289	348.0
435.37143	156.0
436.33279	272.0
437.33017	364.0
437.3418	380.0
437.36035	220.0
437.3699	452.0
438.32568	148.0
438.36313	236.0
439.328	180.0
440.36746	212.0
440.71796	76.0
440.78055	144.0
441.33585	172.0
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447.29877	148.0
448.35471	100.0
449.2981	184.0
450.34375	184.0
451.30191	228.0
451.33835	576.0
451.68207	36.0
452.10046	120.0
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453.289	164.0
453.34036	312.0
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457.59518	116.0
463.29425	56.0
468.37091	204.0
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469.33121	1348.0
469.44199	92.0
469.47644	168.0
469.54968	120.0
470.10123	84.0
470.34048	380.0
470.5065	136.0
471.34299	3276.0
471.42975	48.0
471.79669	84.0
471.9176	152.0
472.08173	128.0
472.34921	980.0
472.53537	32.0
473.1449	84.0
473.18851	140.0
473.24869	164.0
473.32233	444.0
473.35394	1096.0
473.41736	152.0
473.59906	36.0
473.95389	132.0
474.32745	132.0
474.36615	408.0
474.40842	116.0
474.44739	112.0
474.68124	76.0
474.79169	200.0
474.9628	128.0
475.0408	60.0
475.14047	104.0
475.31866	280.0
475.43085	68.0
475.56088	52.0
475.69962	100.0
475.89041	52.0
476.29816	152.0
476.67569	68.0
480.09766	52.0
480.87332	156.0
488.33041	112.0
491.30463	124.0
505.27841	172.0
508.27237	224.0
512.36804	132.0
560.70142	20.0
567.47211	56.0
568.14001	20.0
575.56085	20.0
633.38458	144.0
641.54083	20.0
645.61072	20.0
701.39526	92.0
717.60913	20.0
719.99158	84.0
720.50909	72.0
739.57703	20.0
744.40735	108.0
753.50928	172.0
763.82532	20.0
767.68719	20.0
832.64117	180.0
885.61328	52.0
886.00378	48.0
922.60022	24.0
925.66571	160.0
940.35303	148.0
975.71399	20.0
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1028.23486	20.0
1050.73169	20.0
1116.43896	160.0
1149.49377	20.0
1249.3584	20.0
1294.11914	20.0
1316.81665	20.0
1317.6825	20.0
1367.87939	104.0
1370.96924	20.0
1388.12915	20.0
1440.67163	20.0
1498.41187	20.0
1526.1344	20.0
1540.80884	20.0
1601.55273	20.0
1601.80725	20.0
1650.97559	20.0
1668.32312	20.0
1687.85144	20.0
1689.04419	20.0
1766.59998	20.0
1808.97192	20.0
1825.82007	20.0
1844.2572	20.0
1899.40479	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002RQ
PEPMASS=471.346571
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0623; sirius atomic difference: 7C, 8H; buddy atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RQ
SCANS=1494
ADDUCT=[M+H]+
EXACTMASS=470.339270906711
FORMULA=N/A
SPLASH=splash10-0fk9-1941300000-c4ab3af800e4b6303e14
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.36624	2263.2
50.36658	4731.8
50.36692	6052.7
50.36726	5043.7
50.3676	2265.6
50.36828	766.5
50.36862	5157.4
50.36895	7162.2
50.36929	6045.3
50.37031	5154.3
50.37065	12954.9
50.37099	19447.4
50.37133	10298.0
50.37167	5400.0
50.37201	1691.6
52.36678	2791.1
52.36714	4791.6
52.3675	9247.7
52.36786	12508.4
52.36822	11333.2
52.36858	6259.7
52.36894	1213.5
52.37146	4315.3
52.37181	14431.7
52.37217	23607.8
52.37254	21562.1
52.37289	7002.6
52.37325	2214.1
52.84197	2333.9
52.84233	4931.3
52.8427	6526.7
52.84306	6075.8
52.84343	3938.6
55.05376	2153.4
55.05414	6338.4
55.05453	12724.0
55.05492	17400.8
55.05531	16731.8
55.05569	11104.6
55.05608	4792.1
55.05647	1821.7
57.0693	2601.1
57.06971	6902.3
57.07012	12529.2
57.07053	16098.9
57.07094	14971.2
57.07135	9872.9
57.07176	4277.7
67.05319	2530.4
67.05371	6550.0
67.05423	14232.0
67.05475	22289.0
67.05527	21897.1
67.05579	14187.8
67.05631	4845.2
67.05684	1452.8
69.03244	1605.7
69.03298	5545.4
69.03352	10738.4
69.03407	14160.5
69.03461	13367.7
69.03516	8930.0
69.03571	3983.0
69.06837	670.5
69.06891	4367.6
69.06945	16180.2
69.07	29154.1
69.07054	38897.3
69.07108	30438.0
69.07163	17583.3
69.07217	5402.2
69.07272	1250.4
71.04778	1931.9
71.04834	4443.5
71.04891	11022.3
71.04948	19002.6
71.05005	22463.2
71.05061	16098.0
71.05119	5716.3
71.05175	1698.7
74.29713	2822.2
74.29774	5407.5
74.29835	7118.3
74.29896	6921.2
74.29957	4842.5
79.05303	2214.3
79.0537	6906.6
79.05437	11912.7
79.05503	13757.1
79.05569	11149.3
79.05637	6229.3
79.05703	2154.7
81.0676	2757.3
81.0683	13179.9
81.06899	41491.6
81.06968	73343.8
81.07037	98314.7
81.07107	79394.8
81.07176	47064.5
81.07245	17013.6
81.07314	4153.3
81.07384	500.1
81.92951	3467.1
81.93021	6275.0
81.93092	7819.7
81.93162	6935.7
81.93232	4137.7
83.04736	2824.8
83.04807	12023.6
83.04879	22672.0
83.04951	32140.6
83.05022	27815.7
83.05094	16911.0
83.05166	6952.0
83.05238	1933.0
83.08324	2569.4
83.08395	4918.0
83.08467	16420.3
83.08539	28542.8
83.08611	36632.9
83.08683	28048.8
83.08755	16010.4
83.08826	4963.3
83.08898	2644.4
85.06255	1113.7
85.06329	4063.8
85.06404	12114.7
85.06478	19920.3
85.06553	21425.8
85.06627	13857.5
85.06702	5992.5
85.06776	2249.3
87.04251	4291.4
87.04328	10727.6
87.04405	16499.4
87.04482	17376.9
87.04559	12680.3
87.04636	6180.6
87.04713	2329.8
91.05302	4686.0
91.05384	10746.6
91.05466	15405.3
91.05549	14731.8
91.05631	9250.3
91.05714	3493.6
91.81268	5170.1
91.81351	9020.3
91.81435	9985.1
91.81518	7449.4
91.81602	3660.2
93.06711	1459.8
93.06796	7955.1
93.06881	21800.7
93.06966	36739.2
93.07051	43896.8
93.07137	31721.8
93.07222	17313.6
93.07307	4769.2
95.0459	628.8
95.04678	5429.7
95.04766	19042.8
95.04854	35095.9
95.04942	48848.3
95.0503	41449.7
95.05118	24912.8
95.05206	9592.6
95.05293	1919.7
95.08105	3364.4
95.08192	3693.3
95.08281	12460.2
95.08369	48563.3
95.08456	105131.0
95.08544	166154.3
95.08633	170261.5
95.0872	110737.2
95.08808	53965.5
95.08897	15220.3
95.08984	5631.9
95.09072	5427.2
95.0916	4260.4
95.09248	2942.9
97.06214	3024.3
97.06305	8647.2
97.06396	18838.6
97.06487	29518.3
97.06577	28683.7
97.06667	17961.4
97.06758	7805.8
97.06849	2563.5
97.09843	2201.5
97.09934	5733.5
97.10025	13786.4
97.10116	22304.2
97.10207	20932.8
97.10297	12444.4
97.10388	3745.3
97.10479	986.9
99.04122	3312.8
99.04216	13038.1
99.04309	28629.0
99.04403	45210.9
99.04496	45806.2
99.0459	29171.9
99.04684	13359.3
99.04777	3123.0
99.07771	2810.0
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99.07958	16587.6
99.08051	23624.8
99.08145	20196.3
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101.05643	1328.1
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101.05835	8552.0
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101.06028	20102.5
101.06124	13805.9
101.06221	6036.9
101.06317	2406.3
105.06701	3349.5
105.06803	13555.0
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105.07008	35849.7
105.0711	28241.2
105.07212	15792.2
105.07314	4297.7
105.07417	2373.2
107.04793	4206.6
107.04898	6557.9
107.05003	7198.2
107.05108	5689.9
107.05213	3061.5
107.0806	760.0
107.08165	5091.6
107.0827	18965.9
107.08376	58479.7
107.08481	102432.1
107.08585	135386.2
107.08691	106536.7
107.08796	62343.3
107.08901	20330.1
107.09006	4797.4
107.09111	2135.9
109.06155	3113.5
109.06264	12059.9
109.06371	22718.3
109.0648	32049.9
109.06588	26667.1
109.06696	15417.0
109.06804	4897.7
109.06912	137.6
109.09616	3189.1
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109.0994	104189.7
109.10049	175759.7
109.10156	218796.8
109.10265	163989.5
109.10373	93594.0
109.1048	29631.8
109.10589	7240.0
109.10697	1696.7
111.04258	4250.2
111.04369	7454.0
111.0448	8967.3
111.04591	7748.1
111.04702	4698.5
111.07691	2672.4
111.07803	12761.0
111.07913	26623.1
111.08025	40194.1
111.08136	36921.3
111.08247	22623.2
111.08358	9292.6
111.08469	2255.0
111.11365	3075.3
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111.11587	12289.7
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111.1181	11371.6
111.1192	6151.8
111.12032	1922.3
113.0929	2943.8
113.09404	7706.4
113.09518	13547.1
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113.09746	13591.1
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113.09975	2554.7
115.07162	2641.4
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115.07513	21881.3
115.07631	19836.0
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117.06669	2614.4
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117.0715	7508.6
117.07269	4220.1
119.0808	3665.3
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119.08572	106362.2
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121.06137	4287.6
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121.10172	172922.9
121.10298	116483.8
121.10425	59624.7
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121.10931	6311.4
121.11057	5546.5
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123.07722	14574.5
123.07851	31087.8
123.0798	48346.1
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123.11112	523.6
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123.11631	93371.9
123.11761	93125.1
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123.12279	1607.8
125.05687	4884.9
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125.06084	12610.4
125.06217	7590.2
125.0635	2462.6
125.09001	741.2
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125.09266	19567.2
125.09399	45052.3
125.09531	72343.5
125.09664	77362.1
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125.0993	25782.2
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127.10908	14664.6
127.11044	27931.4
127.11179	39659.6
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129.05855	3391.7
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131.08623	23564.4
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131.0905	2998.0
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133.09938	97271.4
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133.10667	8164.0
133.10812	2312.8
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135.07581	5572.8
135.07729	22085.0
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135.08028	54758.6
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135.08325	25628.5
135.08473	8534.5
135.08623	1937.0
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135.11163	10276.4
135.11311	39406.7
135.11461	83460.0
135.11609	130484.4
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135.12056	40580.7
135.12206	11170.8
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149.10162	5007.9
149.10335	511.9
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149.13095	66886.4
149.13268	86738.4
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151.07753	14005.3
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151.08105	2851.8
151.10748	3891.9
151.10924	11953.2
151.11099	20561.6
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151.11629	4844.7
151.11804	1405.5
153.08423	1745.4
153.08603	5021.1
153.08783	13670.9
153.08963	22636.7
153.09142	26138.7
153.09322	18628.1
153.09502	10033.8
153.09682	3316.6
153.12198	3587.9
153.12376	7916.2
153.12556	12122.1
153.12737	13452.8
153.12917	10724.8
153.13097	5835.6
153.87422	4545.3
153.87604	6845.9
153.87785	7649.3
153.87965	6334.4
153.88147	3691.2
155.0634	2687.8
155.06523	5490.4
155.06706	15516.7
155.06889	25905.9
155.07072	30131.7
155.07256	21325.1
155.07439	11341.8
155.07622	2818.9
155.10187	2427.7
155.1037	6074.4
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155.10736	8618.4
155.10921	5464.3
157.07941	2435.2
157.08127	6719.9
157.08315	18237.2
157.08501	25837.7
157.08687	24071.3
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157.09061	5433.0
157.09248	278.0
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157.09995	43767.8
157.10182	48605.6
157.10368	32843.8
157.10555	16816.0
157.10742	4389.8
157.10928	677.0
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161.13005	75203.9
161.13199	106340.1
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161.14169	698.9
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163.14714	70594.0
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165.11996	1396.0
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165.13203	8297.1
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167.09807	883.2
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167.10217	14614.2
167.10422	28428.6
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175.15398	22703.9
175.15617	4809.7
175.15839	198.1
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177.12115	11467.7
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177.16322	43064.5
177.16547	37365.6
177.16771	22701.4
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181.10643	7658.8
181.10875	8021.5
181.11269	577.6
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181.11963	45453.5
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181.13118	1760.0
183.10893	2010.1
183.11128	4696.6
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187.10295	2025.5
187.10538	6497.1
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187.11752	9307.8
187.11995	3154.8
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187.15857	4849.6
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255.16269	2723.5
255.16655	7548.1
255.17043	13033.1
255.17429	15424.6
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311.21008	10002.8
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313.21429	11100.2
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329.23685	14784.0
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329.2482	30941.6
329.25385	22472.5
329.25952	11990.1
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337.21619	9434.7
337.22208	7571.6
337.22794	4060.7
337.23383	2270.6
337.23969	5491.3
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337.25143	18850.7
337.25732	16545.2
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355.28101	5428.4
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357.27094	16175.1
357.27734	23184.1
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357.29654	3319.7
363.25107	3469.7
363.25766	9045.2
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363.27078	12358.3
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365.27066	11005.0
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365.28391	34391.0
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365.29715	17830.2
365.30377	5816.7
367.2439	4397.5
367.25058	16129.1
367.25726	26941.9
367.26392	27934.6
367.2706	18539.4
367.27728	12549.8
367.28397	24438.6
367.29062	49758.8
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367.30399	73041.9
367.31067	44261.8
367.31735	17777.0
367.32401	1053.8
369.25662	2166.1
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369.27008	20913.5
369.27679	33209.6
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369.29025	21018.1
369.297	9028.5
369.30374	826.4
371.23489	2924.3
371.2417	10924.8
371.24847	21824.2
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371.26205	29123.1
371.26883	17580.5
371.27563	6888.2
371.28241	2342.7
375.23618	2607.0
375.24307	6000.8
375.24997	10262.1
375.25684	20960.4
375.26373	19988.6
375.27063	13302.6
375.27753	5073.6
375.28442	1846.6
377.26456	3455.3
377.27151	10739.4
377.27847	18502.0
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377.29239	14119.6
377.29932	6197.7
377.30627	2218.6
379.23941	1590.0
379.2464	5606.8
379.25342	14600.1
379.26044	19697.7
379.26743	15250.2
379.27444	6666.6
379.28143	2310.8
381.25803	2244.7
381.26511	7732.2
381.27216	13971.5
381.27921	16287.8
381.28629	12759.4
381.29333	6408.8
383.27856	2802.4
383.28571	8858.1
383.29282	12993.3
383.29993	11789.4
383.30704	6604.8
383.31418	1829.4
385.24356	1238.4
385.25073	5042.5
385.2579	19644.5
385.26508	38740.4
385.27225	56251.2
385.27942	48849.3
385.28659	29144.9
385.29376	10955.1
385.30093	2503.8
393.24783	1018.5
393.25522	6165.7
393.26263	20961.1
393.27002	36478.3
393.27744	46771.9
393.28482	35427.1
393.29221	19760.5
393.29962	6601.2
393.30701	2913.3
395.2688	2594.5
395.27628	10188.4
395.28372	21131.8
395.29117	32422.9
395.29861	29872.8
395.30609	17456.3
395.31354	6110.9
397.25916	6339.8
397.26666	12932.0
397.2742	16367.4
397.28171	13617.2
397.28922	7035.5
397.29672	1500.6
401.25473	4823.8
401.26236	8426.7
401.26999	9771.9
401.27762	7808.0
401.28525	4062.0
403.29053	4927.1
403.29822	7874.9
403.30591	9213.0
403.3136	8321.4
403.32129	5837.3
407.26852	2379.6
407.27631	6727.8
407.28412	14737.9
407.2919	22195.7
407.29971	9790.1
407.3075	3239.3
407.32309	4918.1
407.3309	11992.7
407.33868	12722.7
407.3465	8033.2
407.35431	3331.3
411.25818	1637.9
411.26608	5043.0
411.27399	14419.6
411.28192	24991.6
411.28983	30069.0
411.29773	20592.8
411.30566	10673.1
411.31357	1642.9
417.28604	1933.3
417.29413	11788.1
417.30222	24200.4
417.3103	42699.1
417.31839	59856.2
417.32648	50749.3
417.33456	28992.7
417.34265	8761.6
423.29602	2292.2
423.30429	6825.9
423.31256	16632.6
423.3208	27174.5
423.32907	27549.9
423.33734	16862.9
423.34561	6834.0
423.35385	2513.0
425.3273	1015.7
425.3356	7200.9
425.34393	11431.6
425.35226	10402.6
425.36057	5790.8
435.27921	4443.3
435.28781	21783.0
435.29642	37883.9
435.30505	77930.0
435.31366	171483.0
435.32227	278509.9
435.33087	330396.4
435.33951	236498.5
435.34811	127387.5
435.35672	31438.7
435.36536	1802.7
453.29147	289.1
453.3006	45455.9
453.30975	74878.9
453.31891	146721.5
453.32806	266271.4
453.33722	395672.7
453.34641	398221.2
453.35556	252358.3
453.36472	113927.2
453.37387	16619.2
471.28958	3026.4
471.29929	29723.5
471.30899	33886.0
471.3187	103052.9
471.3284	161427.8
471.3381	280388.9
471.34781	421548.8
471.35754	483199.5
471.36725	342726.1
471.37695	179031.2
471.38666	30224.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002RR
PEPMASS=471.34656
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0623; sirius atomic difference: 7C, 8H; buddy atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RR
SCANS=1495
ADDUCT=[M+H]+
EXACTMASS=470.33925958
FORMULA=N/A
SPLASH=splash10-0fk9-0344900000-e7b33bb6b90132baa616
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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84.04343	244.0
86.72727	20.0
93.06535	220.0
95.04737	160.0
95.08614	608.0
97.06463	292.0
97.14626	92.0
100.06992	168.0
108.04037	248.0
111.04279	280.0
111.07826	228.0
111.11339	292.0
115.74012	64.0
119.78945	20.0
120.36675	20.0
121.06573	356.0
121.10175	220.0
123.04022	264.0
125.05515	208.0
125.09072	452.0
125.13716	276.0
125.23529	52.0
127.03714	20.0
127.11333	272.0
133.08264	296.0
133.1087	376.0
135.08112	228.0
135.11168	348.0
136.12573	248.0
137.13431	280.0
139.1062	288.0
141.16544	296.0
143.06618	160.0
144.06902	160.0
145.09213	196.0
146.99251	20.0
147.08171	204.0
147.11559	480.0
147.13959	236.0
149.08969	220.0
149.12852	212.0
150.13289	244.0
151.07463	176.0
151.14061	240.0
153.0907	292.0
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157.04839	128.0
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159.11258	276.0
159.1707	60.0
161.07758	252.0
161.09808	320.0
161.13068	488.0
161.56493	80.0
163.11159	204.0
163.13782	188.0
163.15099	200.0
163.79884	20.0
165.1246	192.0
165.17314	276.0
165.32648	152.0
166.02762	152.0
166.07373	108.0
167.07184	220.0
169.06927	164.0
169.1003	152.0
170.07634	172.0
170.09967	204.0
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172.08899	200.0
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174.10561	192.0
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175.11407	176.0
176.14717	212.0
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177.123	292.0
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179.14412	264.0
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183.10954	220.0
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184.77815	52.0
185.09306	228.0
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187.08778	184.0
187.11035	384.0
187.15077	300.0
188.09253	228.0
188.15524	204.0
188.91959	100.0
189.0945	124.0
189.11911	224.0
189.14098	308.0
191.10643	180.0
191.13666	200.0
191.17989	476.0
192.17702	140.0
194.74585	20.0
199.00252	172.0
199.14091	248.0
201.12581	708.0
201.15584	312.0
203.01616	84.0
203.14284	476.0
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END IONS

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PEPMASS=471.346779
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0625; buddy atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RS
SCANS=1496
ADDUCT=[M+H]+
EXACTMASS=470.33947941
FORMULA=N/A
SPLASH=splash10-0g4i-0554900000-48f8c8ac2cd94715a641
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002RT
PEPMASS=471.347006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0627; sirius atomic difference: 1C, 8H, 4N, 1O; buddy atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RT
SCANS=1497
ADDUCT=[M+H]+
EXACTMASS=470.33970649
FORMULA=N/A
SPLASH=splash10-0fk9-0464900000-abf84ed405b738ec7f2a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1954.71436	128.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002RU
PEPMASS=471.347265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.063; sirius atomic difference: 1C, 8H, 4N, 1O; buddy atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RU
SCANS=1498
ADDUCT=[M+H]+
EXACTMASS=470.33996532
FORMULA=N/A
SPLASH=splash10-0fk9-0564900000-5b9efb9b98067ca4534f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002RV
PEPMASS=471.347293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.063; sirius atomic difference: 1C, 8H, 4N, 1O; buddy atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RV
SCANS=1499
ADDUCT=[M+H]+
EXACTMASS=470.33999342
FORMULA=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0633; sirius atomic difference: 1C, 8H, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RW
SCANS=1500
ADDUCT=[M+H]+
EXACTMASS=470.34026834
FORMULA=N/A
SPLASH=splash10-0fk9-0565900000-608d19706c6b6d1d0fe3
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002RX
PEPMASS=471.347664
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0634; sirius atomic difference: 1C, 8H, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RX
SCANS=1501
ADDUCT=[M+H]+
EXACTMASS=470.34036375
FORMULA=N/A
SPLASH=splash10-0g4i-0564900000-bf845d78bdbeb3050fda
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=471.347611
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0633; sirius atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002RY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RY
SCANS=1502
ADDUCT=[M+H]+
EXACTMASS=470.34031081
FORMULA=N/A
SPLASH=splash10-0fk9-0564900000-7bfd900db0b425f9ab7a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=471.347885
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0636) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002RZ
SCANS=1503
ADDUCT=[M+H]+
EXACTMASS=470.34058546
FORMULA=N/A
SPLASH=splash10-0fk9-0454900000-bf308c86300d62ab9d7f
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

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BEGIN IONS
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FRAGMENTATION_METHOD=N/A
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SMILES=N/A
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END IONS

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CHARGE=1
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COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0638; sirius atomic difference: 1C, 8H, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002S2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002S2
SCANS=1506
ADDUCT=[M+H]+
EXACTMASS=470.34080552
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SPLASH=splash10-00di-0564900000-7ef4f432cdf3bfbe3850
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0645; sirius atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002S3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002S3
SCANS=1507
ADDUCT=[M+H]+
EXACTMASS=470.34148466
FORMULA=N/A
SPLASH=splash10-00di-0464900000-854435f5c0e8d9c9181c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002S4
PEPMASS=471.349026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0647; sirius atomic difference: 7C, 8H; buddy atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002S4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002S4
SCANS=1508
ADDUCT=[M+H]+
EXACTMASS=470.34172601
FORMULA=N/A
SPLASH=splash10-0fk9-0575900000-5c715b8bd7ea01f73444
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PEPMASS=471.349748
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 92.0654; sirius atomic difference: 7C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002S5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002S5
SCANS=1509
ADDUCT=[M+H]+
EXACTMASS=470.34244833
FORMULA=N/A
SPLASH=splash10-0fk9-0564900000-73643424b9be3e58c9a1
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002S6
PEPMASS=472.340789
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 93.0565; sirius atomic difference: 1C, 7H, 3N, 2O; buddy atomic difference: 6C, 7H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002S6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002S6
SCANS=1510
ADDUCT=[M+H]+
EXACTMASS=471.33348945
FORMULA=N/A
SPLASH=splash10-074r-0898610000-4d5bd55f27ff66666092
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=473.324836
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 94.0405; sirius atomic difference: 6C, 6H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002S7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002S7
SCANS=1511
ADDUCT=[M+H]+
EXACTMASS=472.31753606
FORMULA=N/A
SPLASH=splash10-05fr-0852900000-b67c5a92b772ba7d0103
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=473.325879
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 94.0416; sirius atomic difference: 4C, 8H, 1O; buddy atomic difference: 6C, 6H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002S8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002S8
SCANS=1512
ADDUCT=[M+H]+
EXACTMASS=472.31857903
FORMULA=N/A
SPLASH=splash10-004i-0465900000-6d5acdfc4e126b336eca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1881.65515	20.0
1948.37891	20.0
1995.11108	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002S9
PEPMASS=473.326296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 94.042; buddy atomic difference: 6C, 6H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002S9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002S9
SCANS=1513
ADDUCT=[M+H]+
EXACTMASS=472.31899585
FORMULA=N/A
SPLASH=splash10-00di-0744900000-63e9cb0bfd2fe8e92320
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.0865	18.0
95.08821	41.0
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119.08574	76.0
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173.1364	57.0
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177.0934	37.0
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343.263	238.0
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361.24945	20.0
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420.30136	17.0
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424.2796	26.0
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426.27774	23.0
428.33902	25.0
429.24597	52.0
430.25714	18.0
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434.27173	22.0
436.26187	18.0
438.56754	26.0
440.25684	11.0
441.29419	48.0
442.33685	17.0
442.37784	22.0
453.17609	22.0
453.31009	46.0
454.26556	17.0
455.31668	99.0
456.32864	41.0
457.2309	17.0
457.30563	41.0
458.28098	18.0
458.3226	27.0
464.56598	26.0
466.20746	17.0
468.27655	31.0
470.29218	61.0
471.31885	36.0
471.34747	27.0
472.16586	15.0
472.31039	36.0
472.34122	43.0
473.05997	16.0
473.24298	58.0
473.32269	433.0
474.08121	21.0
474.23193	22.0
474.28928	18.0
474.32474	38.0
474.35818	28.0
474.38968	20.0
475.34113	64.0
475.38474	19.0
476.22214	24.0
476.26437	27.0
476.30005	47.0
477.28784	17.0
827.52991	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SA
PEPMASS=473.346802
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 94.0625; sirius atomic difference: 9C, 6H, 2N, -3O); spectral match to CCMSLIB00005722635, NCGC00380239-01!16-hydroxy-4,4,8,10,14-pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one [IIN-based: Match] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SA
SCANS=1514
ADDUCT=[M+H]+
EXACTMASS=472.33950176
FORMULA=N/A
SPLASH=splash10-0r01-1951200000-01259d36946d5d714619
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.03307	65.0
69.06669	107.0
77.03617	97.0
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81.07009	504.0
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91.05596	103.0
93.06927	251.0
95.08507	1165.0
96.09004	50.0
97.06281	262.0
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99.08181	132.0
105.06902	296.0
106.07174	55.0
106.08842	74.0
107.08559	738.0
108.08983	181.0
109.06557	68.0
109.10059	915.0
110.10822	87.0
111.07818	186.0
113.09711	73.0
119.08502	403.0
121.06649	81.0
121.09885	686.0
122.10078	87.0
123.07744	150.0
123.11996	326.0
125.09383	634.0
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133.10135	711.0
134.10326	144.0
135.11618	602.0
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137.10167	122.0
139.10878	79.0
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148.1147	74.0
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149.13263	567.0
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192.14891	53.0
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352.27182	60.0
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375.29794	89.0
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380.30368	113.0
382.31436	48.0
382.41913	57.0
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393.31204	596.0
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394.31799	162.0
395.33508	87.0
401.32022	110.0
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409.34482	195.0
419.32785	785.0
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420.41711	54.0
425.34003	74.0
426.34918	63.0
427.33804	63.0
435.32825	96.0
436.33737	105.0
437.34335	893.0
438.34058	423.0
453.32108	64.0
455.36081	282.0
456.35684	72.0
471.35159	235.0
472.35107	134.0
473.36044	917.0
474.3631	443.0
475.40793	63.0
602.42834	75.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SB
PEPMASS=473.362463
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 94.0782; sirius atomic difference: 7C, 10H; buddy atomic difference: 7C, 10H); spectral match to CCMSLIB00005722635, NCGC00380239-01!16-hydroxy-4,4,8,10,14-pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one [IIN-based: Match] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SB
SCANS=1515
ADDUCT=[M+H]+
EXACTMASS=472.355163090189
FORMULA=N/A
SPLASH=splash10-0ac1-2952200000-38ef6ad14ca0bcca74a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.055	22082.2
57.07071	29534.0
59.04984	30419.5
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67.05489	36886.7
67.9485	13416.3
69.07044	90614.4
71.0497	84277.1
79.055	14333.7
81.07049	134025.4
83.04967	475349.5
83.08593	77006.7
85.06529	121520.8
86.6146	15245.9
87.04449	32225.8
91.81478	16465.4
93.07041	94142.6
95.04934	18891.3
95.08585	331404.1
97.06521	60219.3
97.10147	40226.6
99.08089	152278.5
105.0704	76958.5
107.08585	228063.6
109.06524	70595.0
109.10143	282970.2
111.08065	280929.0
113.09641	113823.5
119.08575	143440.0
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123.0806	87132.5
123.11701	121247.2
125.09631	172243.7
127.11191	36201.8
131.08562	82605.0
133.10112	169185.5
135.08015	18861.1
135.1169	157772.7
137.09599	101971.9
137.13263	69145.6
139.11212	82850.4
141.09085	303012.8
141.12717	16695.0
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143.10643	65360.8
145.10121	143518.5
147.1169	175191.8
149.02428	14320.2
149.09586	21459.8
149.13232	154564.5
151.11148	76207.3
153.12709	29757.9
155.10672	51780.6
157.1008	72641.5
159.10158	203704.4
159.11667	200057.0
161.09555	19675.1
161.13239	180759.0
163.11169	63688.8
163.14804	86303.1
165.09068	18420.2
165.12721	74112.0
167.14201	15597.8
169.1013	35567.9
169.12242	27246.4
171.11594	112321.0
173.13249	180959.8
175.11224	30988.9
175.14807	130467.6
177.12703	61795.5
177.16383	32523.5
179.14305	63838.4
181.12209	116651.6
183.11662	53357.5
183.13867	33687.3
183.60643	14481.8
185.13228	192982.8
185.56049	15045.5
187.14825	142892.6
189.12727	39781.2
189.16301	80342.4
191.14296	142286.6
191.45082	15943.7
193.15845	25335.3
195.13783	42549.7
197.13231	62868.8
199.13266	23853.7
199.14816	155188.0
201.12738	25887.7
201.16388	192372.3
203.14374	99065.8
203.17918	37972.9
205.15848	41524.2
209.15323	29286.7
211.14818	66692.0
213.14703	16749.8
213.16331	108329.9
215.14308	15334.3
215.1794	106246.5
217.15877	134324.5
217.19456	23383.9
219.17419	47458.2
221.15404	28653.5
223.14777	24646.9
225.16389	89869.8
227.17952	123054.9
229.15944	37527.9
229.19463	70978.4
231.17369	62550.7
231.21007	15002.6
233.18907	31079.1
236.40898	15704.9
236.87018	15543.1
237.1633	25331.6
239.179	109466.4
241.19466	129341.6
243.17422	62234.9
243.20966	35049.7
245.18973	107996.0
247.20425	24364.9
251.17842	37890.8
253.1955	65361.0
255.17387	16466.5
255.21072	95678.7
257.18961	74426.9
257.2272	21860.3
259.20584	265796.0
263.2005	21586.8
265.19461	38295.8
267.21112	58917.2
269.2261	40172.0
271.20724	72202.9
271.23618	16102.0
273.22101	44685.6
275.20154	16238.3
279.21051	51661.7
281.22598	131906.5
283.2048	31072.0
283.24106	23467.0
285.22113	61158.1
289.21729	20281.2
291.21057	29439.8
293.2262	23705.2
295.20331	19295.5
297.22156	57969.3
299.23685	320936.3
301.21707	26702.1
301.25235	21493.0
303.2326	18063.8
307.24014	20512.0
309.2207	20363.0
311.23685	36031.7
313.25192	36332.3
315.2312	37802.9
317.2478	81020.1
319.2374	19955.6
321.25687	51862.8
323.2728	24773.0
325.25311	28065.1
327.22858	20745.7
329.24628	46038.7
335.2749	24210.3
337.25085	30325.5
339.26752	173058.9
341.28357	33269.3
347.27353	46706.6
353.28354	44177.9
355.26111	33643.1
355.30051	50872.8
357.27805	73085.3
365.28378	214521.3
369.27991	28437.3
373.27164	21060.3
379.29993	43860.2
381.27771	20091.9
383.29395	251675.7
391.28439	86509.1
397.31009	47046.1
401.30652	50899.8
411.32526	38194.8
419.33066	92241.2
425.33926	32808.9
429.33719	25619.4
437.34106	257347.9
455.35159	322868.5
473.28525	28333.6
473.36276	588430.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SC
PEPMASS=473.3626
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 94.0783; sirius atomic difference: 7C, 10H; buddy atomic difference: 7C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SC
SCANS=1516
ADDUCT=[M+H]+
EXACTMASS=472.3553
FORMULA=N/A
SPLASH=splash10-0a5a-2941100000-887236d906a63aad2535
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03896	2633.5
79.05438	38583.0
81.07003	147111.4
82.07337	3834.2
83.04923	23966.8
83.08565	112125.3
84.0809	4656.6
85.02861	3899.5
85.06487	25254.0
85.1013	20004.2
88.83736	2284.7
91.05415	34897.0
93.06993	82768.3
94.0733	3220.8
95.04914	27242.2
95.08552	158176.7
96.08882	3751.3
97.02824	3213.9
97.06483	41062.2
97.1012	113601.5
99.04401	13266.6
99.08035	18095.2
100.1123	3972.4
101.05981	6702.8
105.06993	68392.4
107.04918	10837.4
107.08555	171685.3
108.08858	3801.8
109.0291	2785.6
109.06485	46930.0
109.10122	192402.9
110.1049	5052.5
111.04408	10898.0
111.08046	33878.4
111.11674	19902.6
113.05958	9465.6
113.0961	83657.6
115.05435	4598.8
115.07523	3607.5
117.06986	17767.1
119.04935	7714.9
119.08557	80001.4
120.08873	2818.9
121.02848	4884.7
121.06482	42144.7
121.10121	116590.3
122.10468	3393.5
123.0442	5009.4
123.08037	48976.4
123.11674	87864.9
124.12015	3913.3
125.05926	16968.2
125.08698	2983.8
125.09608	55373.9
125.13215	5557.6
127.07545	10031.7
127.11185	34926.3
128.06201	4895.6
129.06989	10323.1
129.09058	3925.5
131.08563	55706.5
131.11743	2555.4
133.06508	15256.7
133.10118	102359.7
135.04404	7721.8
135.08051	42541.9
135.10814	2265.3
135.11678	81661.2
137.05977	15316.5
137.09615	31807.7
137.13249	96073.8
139.07518	14518.5
139.11142	16615.7
141.06926	4730.0
141.091	9400.2
141.12762	5605.8
142.0775	5164.0
143.07071	14217.4
143.08563	39569.5
143.1066	8181.9
144.09256	2725.3
145.06491	8772.3
145.10124	76877.7
145.11275	4178.0
146.10452	3144.9
147.08054	32964.1
147.10527	5125.0
147.11685	74992.1
149.05986	10760.2
149.09625	43096.2
149.1326	52469.9
151.07515	19078.7
151.11197	28019.9
151.14833	14916.0
153.0551	5294.3
153.09145	17506.2
153.12741	20456.2
155.07338	3138.8
155.08559	18455.3
155.10678	9195.0
155.14265	17008.8
156.09337	4186.6
157.06432	4901.2
157.10117	55617.0
157.12215	4078.7
158.10692	4239.2
159.08069	37479.3
159.11693	77472.8
159.13013	4045.9
161.05977	4681.8
161.09624	47185.7
161.13254	70855.1
163.07549	13974.1
163.1118	31184.9
163.14819	31933.7
164.90974	2498.7
165.05461	5437.4
165.06781	3046.1
165.0912	17164.6
165.12738	27444.8
165.16357	4792.7
167.07039	6426.0
167.08565	6832.3
167.10706	11010.7
167.14294	6505.6
169.08705	4320.7
169.10127	26602.7
169.12241	6882.2
170.10808	4803.4
171.07991	12930.3
171.11659	45455.6
172.12344	4127.6
173.09615	48324.0
173.13242	56872.2
174.13596	2736.3
175.07602	15197.1
175.11191	49172.8
175.14822	39212.9
177.09084	17130.8
177.12744	20662.0
177.16396	25108.1
179.07043	3958.3
179.08627	6388.5
179.10588	13351.2
179.14299	12750.2
179.17914	3958.0
181.08655	3911.6
181.10132	16517.5
181.12181	8172.7
181.1593	6389.9
183.08043	3292.3
183.11674	30351.0
185.0965	22430.8
185.13246	45850.2
187.07597	6846.4
187.11192	35829.5
187.12988	3077.3
187.13283	3935.0
187.14807	35788.0
189.0912	18252.7
189.12732	28912.9
189.16347	23334.3
191.10637	23977.9
191.14284	13360.7
191.17976	13434.8
193.08554	5955.6
193.10152	8550.3
193.12236	11081.5
193.15886	14327.6
194.10973	2853.6
195.08138	3109.3
195.10118	5178.0
195.11705	26096.1
195.13556	3798.3
195.175	5002.5
197.09554	8240.9
197.13257	36187.2
199.11192	26877.0
199.14806	35316.4
201.09096	6530.3
201.12753	58185.2
201.16368	29669.5
203.10661	17156.2
203.14343	22384.9
203.17902	12509.9
205.08577	7253.2
205.10472	4165.5
205.12144	14145.9
205.15854	9097.6
205.19557	4222.5
207.10022	6227.0
207.1171	11196.5
207.13821	16854.6
207.174	4410.9
209.09628	5592.9
209.11569	5932.2
209.13274	30830.8
209.15349	7627.9
210.13948	2881.0
211.11212	11521.4
211.14806	32019.6
213.0923	3444.5
213.12772	20504.2
213.1635	33090.7
215.10675	11277.6
215.1434	42310.6
215.17906	18785.3
217.12202	12698.8
217.15866	15113.2
217.19547	4367.1
219.10023	3784.2
219.11928	4990.1
219.13718	13061.6
219.17413	4905.6
221.11443	4086.9
221.1329	12412.6
221.15382	8908.9
223.11234	7265.8
223.13162	3102.7
223.14929	24938.6
223.16867	4407.2
224.11914	3312.1
224.59917	3125.4
225.12817	15543.1
225.16391	23354.2
226.13148	3418.6
227.10617	8779.6
227.14389	26333.2
227.17926	24402.5
229.12286	15527.1
229.15883	31010.0
229.19453	25929.0
231.10149	5783.2
231.13809	14416.5
231.17444	13825.6
231.21103	4611.2
233.11476	5728.6
233.1348	3877.9
233.15349	20173.4
233.18999	7246.4
235.15144	13334.7
235.16974	5841.3
237.12738	7694.6
237.16536	16902.2
239.10582	2978.4
239.14424	16648.6
239.18045	12761.0
241.12346	12495.6
241.15912	22254.7
241.1958	8281.1
243.13757	16357.2
243.17509	21333.6
243.21068	6116.2
245.15411	15239.3
245.19035	11120.1
247.13005	4245.6
247.15033	3848.4
247.17023	22281.3
247.20573	6061.2
249.12784	4464.7
249.16396	7635.8
249.18623	10992.5
251.14293	10004.0
251.18082	13819.9
253.12209	4767.0
253.16055	15450.9
253.19623	15432.3
255.13872	6601.2
255.17491	17720.9
255.2104	8917.5
257.11649	5730.2
257.15359	11037.3
257.18958	10079.5
259.13306	4806.9
259.16965	22508.4
259.20593	7153.9
259.2435	3452.2
261.14722	15924.1
261.18469	11381.9
263.14282	3144.2
263.17865	15117.6
263.20389	4229.4
265.16226	12450.4
265.1954	16287.3
267.13959	3578.6
267.17426	20498.2
267.20987	12501.2
268.1803	3448.0
269.15558	6761.8
269.19022	22383.7
269.22473	6846.4
271.16971	11053.6
271.20566	22325.8
273.14853	7933.8
273.18533	17287.4
273.21835	5821.9
275.1629	20105.9
275.2034	3786.8
277.15775	3466.3
277.19443	6033.4
279.13718	2710.7
279.17407	12332.1
279.21039	10418.6
280.18146	3266.4
281.15506	5176.2
281.18973	17820.5
281.22562	8870.5
283.13858	4083.8
283.16937	14536.9
283.20554	21152.0
283.23871	4876.0
285.18552	19115.3
285.22089	10043.8
287.16949	4146.2
287.20081	17583.4
287.23221	4459.0
289.18176	8907.9
289.21799	4892.7
291.17456	3271.3
291.20859	4596.9
293.19003	9665.9
293.22421	5927.9
295.13522	2970.6
295.17114	3613.9
295.20575	9395.9
295.23849	3484.3
297.1539	3708.9
297.18594	14868.4
297.22162	10453.9
299.16473	10919.4
299.20087	29937.3
299.23627	9147.9
301.17996	10578.1
301.21658	26390.7
303.19717	6548.1
303.23065	6877.7
305.18851	5146.6
307.173	3184.1
307.20569	14577.0
307.23853	4089.6
309.18698	4741.3
309.22144	13884.4
311.16861	4410.5
311.20096	12876.9
311.23709	12464.0
313.18219	4086.5
313.21661	11713.2
313.25055	3848.4
315.19595	12315.0
315.23199	17066.6
317.1752	5904.3
317.21155	32912.7
317.24551	4246.1
319.1976	4077.9
319.23752	5606.3
321.18433	5828.7
321.22049	9283.2
321.25537	3769.7
323.2002	4455.8
323.23621	6018.5
325.21652	16663.8
325.25031	3909.9
327.1947	6258.2
327.23245	39605.7
329.20947	6837.2
329.24817	19089.5
331.19193	2879.7
331.22775	6045.7
331.26465	3951.4
333.24463	7747.8
335.20108	4109.2
335.23764	4055.2
337.25037	3807.1
339.19489	5570.0
339.23187	12754.2
339.26825	4114.1
341.21075	4377.5
341.24747	11530.0
343.22849	16253.1
345.24304	7839.1
349.25296	8917.4
351.26907	4975.4
353.21011	5614.6
353.24777	9425.1
355.26498	6060.0
357.20389	4518.4
357.24316	9937.9
359.26038	5765.0
365.28757	3349.9
367.26254	20818.6
369.2807	4637.4
375.30334	3723.0
375.34543	9374.8
377.28281	6503.0
379.26086	3250.1
381.28033	6083.7
385.27475	18738.4
387.22415	3002.7
387.29858	4697.7
391.25775	4023.9
391.29962	7701.7
395.29614	8544.5
399.29239	5017.9
401.28436	4234.2
405.31699	4594.6
409.3089	8890.0
409.35461	4494.4
413.30878	3461.0
419.28339	15667.8
419.33286	19832.5
423.29068	3886.8
425.33984	8034.0
427.36234	5670.8
437.28796	23980.5
437.34171	61026.9
441.30112	3807.7
443.35013	8626.1
447.34872	8828.7
455.30045	14508.1
455.36151	140652.7
473.27682	11315.4
473.35934	128569.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SD
PEPMASS=473.362507
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 94.0782; sirius atomic difference: 2C, 10H, 2N, 2O; buddy atomic difference: 7C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SD
SCANS=1517
ADDUCT=[M+H]+
EXACTMASS=472.35520658
FORMULA=N/A
SPLASH=splash10-05i9-0564900000-5499904100e9a16d7829
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.77195	20.0
83.08238	212.0
83.42524	20.0
85.10424	296.0
89.18145	20.0
91.05556	264.0
93.06996	228.0
95.08498	316.0
96.09077	324.0
97.06104	152.0
97.09042	208.0
103.36134	20.0
107.08925	280.0
110.10995	96.0
111.0414	220.0
111.09265	236.0
111.11658	296.0
112.11761	240.0
112.83662	168.0
114.06696	244.0
114.67292	20.0
119.0789	216.0
121.10247	568.0
125.062	536.0
128.01854	20.0
129.01926	220.0
129.0441	20.0
131.53352	20.0
132.02879	20.0
133.94089	20.0
134.04214	20.0
135.08458	216.0
135.11693	224.0
135.19551	36.0
136.08002	244.0
137.13264	380.0
139.15157	252.0
140.79102	20.0
141.12148	220.0
144.47125	20.0
147.11906	452.0
149.12981	192.0
151.06622	188.0
151.11266	544.0
151.14688	240.0
152.03299	64.0
153.09138	188.0
154.08926	220.0
155.13902	328.0
156.81844	20.0
156.91057	20.0
157.08244	136.0
157.41403	20.0
158.08212	216.0
159.1136	200.0
160.117	192.0
161.05927	180.0
161.10216	284.0
161.6123	20.0
163.14769	156.0
165.08835	144.0
166.86848	20.0
167.07401	112.0
168.13702	244.0
170.2576	20.0
171.11475	192.0
173.58385	20.0
175.09326	312.0
175.15041	156.0
176.10757	180.0
177.00575	144.0
177.09306	196.0
177.15656	244.0
179.13879	136.0
179.17339	152.0
179.31712	20.0
182.39989	20.0
183.11482	132.0
183.47281	52.0
185.13272	156.0
186.13496	196.0
187.14264	88.0
189.1617	280.0
190.07233	236.0
191.1795	892.0
192.19273	276.0
193.1187	124.0
193.16014	240.0
194.44437	92.0
196.13638	184.0
196.83308	20.0
197.08141	244.0
197.13309	232.0
197.63722	20.0
199.14659	196.0
200.15228	240.0
201.04771	256.0
201.11819	128.0
201.16331	128.0
203.10519	192.0
203.1828	324.0
206.1311	152.0
206.20247	172.0
206.99117	136.0
207.13606	248.0
209.04713	244.0
209.18819	772.0
209.30017	72.0
210.19481	276.0
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END IONS

BEGIN IONS
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PEPMASS=473.36251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 94.0782; sirius atomic difference: 2C, 10H, 2N, 2O; buddy atomic difference: 7C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SE
SCANS=1518
ADDUCT=[M+H]+
EXACTMASS=472.35520978
FORMULA=N/A
SPLASH=splash10-00di-0453900000-1723b1624d69906a41e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1993.15601	20.0
END IONS

BEGIN IONS
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PEPMASS=473.364003
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 94.0797; sirius atomic difference: 7C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SF
SCANS=1519
ADDUCT=[M+H]+
EXACTMASS=472.356703259228
FORMULA=N/A
SPLASH=splash10-014r-0951300000-c50bc5b3915cab5bd1be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
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688.91705	5097.1
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688.96045	9257.4
688.98218	7152.9
689.00391	3580.5
689.02557	0.0
689.0473	0.0
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689.0907	0.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SG
PEPMASS=475.296872
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 96.0126; sirius atomic difference: 2C, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SG
SCANS=1520
ADDUCT=[M+H]+
EXACTMASS=474.28957212
FORMULA=N/A
SPLASH=splash10-08i0-0267900000-15c7102a9a7822dc0915
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1990.8075	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SH
PEPMASS=475.378326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 96.094; sirius atomic difference: 7C, 12H; buddy atomic difference: 7C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SH
SCANS=1521
ADDUCT=[M+H]+
EXACTMASS=474.371026416016
FORMULA=N/A
SPLASH=splash10-056r-1446900000-b9c98661071c512481de
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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211.1098	64.9
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476.19202	75.0
476.24487	90.0
476.33554	367.6
476.37994	319.1
477.12561	22.0
477.85632	24.4
594.76935	36.0
661.71759	119.1
747.48743	80.7
814.89325	25.2
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856.18518	33.2
861.58704	92.9
965.20911	8.6
992.86206	23.3
999.93671	78.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SI
SCANS=1522
ADDUCT=[M+H]+
EXACTMASS=474.371213294692
FORMULA=N/A
SPLASH=splash10-05n0-1943100000-537cf9597e42556e082e
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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167.06999	17609.3
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177.16374	43716.3
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193.1586	7571.4
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243.21133	10912.6
245.18938	6894.1
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255.2101	14069.5
257.19171	7115.7
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267.21246	9237.9
273.22165	9896.0
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283.24225	9649.6
285.22131	6190.3
293.22641	7240.6
297.22311	7757.8
297.25525	7535.2
307.24176	7290.0
309.25766	15160.8
309.52457	6579.2
323.27155	26855.3
325.25061	10240.0
327.26791	13951.1
337.28839	13080.6
339.3049	7665.8
341.28369	107208.8
343.30008	17295.4
349.28961	45414.8
355.29932	33748.8
367.29974	225933.4
381.31531	10251.4
385.30988	167588.2
399.3273	20960.0
409.34671	9565.4
421.34735	49017.4
427.35852	18689.1
439.35733	72330.0
445.36838	8764.5
457.3674	72241.2
475.31445	9707.1
475.37637	38031.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SJ
PEPMASS=477.35611
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 98.0718; sirius atomic difference: 6C, 10H, 1O; buddy atomic difference: 6C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SJ
SCANS=1523
ADDUCT=[M+H]+
EXACTMASS=476.34880962
FORMULA=N/A
SPLASH=splash10-0bvi-1975500000-236ec9806fb6105bd100
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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120.1039	176.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SK
PEPMASS=477.356567
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 98.0723; sirius atomic difference: 6C, 10H, 1O; buddy atomic difference: 6C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SK
SCANS=1524
ADDUCT=[M+H]+
EXACTMASS=476.34926738
FORMULA=N/A
SPLASH=splash10-0bt9-1965200000-90670b8240fad220bcc0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SL
PEPMASS=477.356812
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 98.0725; sirius atomic difference: 6C, 10H, 1O; buddy atomic difference: 6C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SL
SCANS=1525
ADDUCT=[M+H]+
EXACTMASS=476.34951152
FORMULA=N/A
SPLASH=splash10-0bt9-1965200000-181e7f8ac8a9f509deda
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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732.79065	64.0
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756.26044	168.0
757.38702	56.0
762.82379	52.0
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767.04633	104.0
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777.84753	80.0
791.34357	104.0
796.54291	52.0
796.64386	48.0
798.74371	64.0
803.21643	92.0
804.2478	48.0
809.10907	192.0
816.24951	104.0
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825.27625	92.0
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832.04596	172.0
835.65668	128.0
838.27917	64.0
840.17957	168.0
845.13074	92.0
845.229	100.0
847.73914	152.0
867.3158	56.0
893.49231	72.0
906.41522	44.0
920.5343	88.0
928.68353	140.0
943.85864	80.0
944.60382	68.0
950.99921	80.0
958.86218	84.0
960.66046	96.0
965.54028	108.0
976.8772	80.0
989.61829	56.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SM
PEPMASS=478.260516
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 98.9762); spectral match to CCMSLIB00005464972, "2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SM
SCANS=1526
ADDUCT=[M+H]+
EXACTMASS=477.25321593
FORMULA=N/A
SPLASH=splash10-004i-0963100000-a9b206467085a8d3f76d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1959.91064	66.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SN
PEPMASS=480.277862
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 100.9936; sirius atomic difference: 3C, 3H, 1N, 1O, 1S; buddy atomic difference: 3C, 3H, 1N, 1O, 1S); spectral match to CCMSLIB00005465660, "2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SN
SCANS=1527
ADDUCT=[M+H]+
EXACTMASS=479.27056216
FORMULA=N/A
SPLASH=splash10-06vr-0953000000-d5d3884b45a412de4b2d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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368.19583	74.0
447.75003	73.0
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462.2677	1022.0
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464.28638	81.0
480.27744	260.0
481.2804	93.0
725.67419	115.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SO
PEPMASS=480.27696
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 100.9927) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SO
SCANS=1528
ADDUCT=[M+H]+
EXACTMASS=479.26965983
FORMULA=N/A
SPLASH=splash10-0a70-1974210000-261a6a58dbee9ed2506d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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475.24182	176.0
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586.29193	132.0
607.40662	160.0
613.28992	136.0
618.32147	188.0
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635.48724	92.0
659.28314	140.0
676.80798	180.0
678.33441	136.0
692.0033	140.0
698.36084	112.0
820.45844	124.0
839.51129	172.0
883.58307	160.0
899.13806	140.0
1831.7207	216.0
1997.17212	148.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SP
PEPMASS=480.277886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 100.9936; buddy atomic difference: 3C, 3H, 1N, 1O, 1S); spectral match to CCMSLIB00005465016, "2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SP
SCANS=1529
ADDUCT=[M+H]+
EXACTMASS=479.27058557
FORMULA=N/A
SPLASH=splash10-01si-0933700000-59e42494001aa9292458
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.04928	32.0
85.06374	34.0
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105.07521	42.0
107.08556	79.0
119.08694	25.0
121.10194	80.0
123.0816	22.0
124.07994	29.0
125.09318	34.0
126.02311	1630.0
127.02791	120.0
128.021	61.0
128.16904	18.0
131.08549	173.0
133.1019	112.0
135.08421	27.0
135.11702	86.0
141.06607	14.0
142.07701	39.0
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149.09966	31.0
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153.98772	25.0
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157.10349	125.0
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165.12422	60.0
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170.09943	36.0
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174.08989	20.0
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286.10812	41.0
287.11182	43.0
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288.1348	43.0
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293.23355	63.0
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434.07532	47.0
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450.26706	89.0
451.27182	26.0
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459.28	28.0
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462.77585	55.0
463.00018	33.0
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479.26523	37.0
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479.99619	55.0
480.27881	1620.0
480.57938	16.0
480.73438	11.0
480.96262	12.0
481.28214	651.0
482.27145	201.0
483.27103	24.0
484.15152	24.0
484.28668	42.0
485.74643	15.0
494.63315	17.0
536.24548	66.0
554.24548	29.0
674.84839	27.0
682.87531	52.0
689.12988	31.0
842.49524	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SQ
PEPMASS=480.277927
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 100.9936; sirius atomic difference: -1C, -4H, 1F, 7N); spectral match to CCMSLIB00005465016, "2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SQ
SCANS=1530
ADDUCT=[M+H]+
EXACTMASS=479.27062654
FORMULA=N/A
SPLASH=splash10-004r-1953100000-bb4ba9f49d86304878ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SMILES=N/A
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BEGIN IONS
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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INCHIAUX=N/A
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1870.53918	276.0
1873.66992	236.0
1915.59033	240.0
2002.02295	240.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SU
PEPMASS=482.294349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 103.01; sirius atomic difference: 5C, 1H, 3N); spectral match to CCMSLIB00005465538, "2-((4R)-4-((3R,5R,6S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SU
SCANS=1534
ADDUCT=[M+H]+
EXACTMASS=481.28704908
FORMULA=N/A
SPLASH=splash10-03g0-0973200000-401b9dfa2480f7c0d918
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.07169	360.0
85.06516	91.0
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91.0539	104.0
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105.07047	632.0
107.08585	1074.0
108.01304	237.0
108.08931	189.0
109.06458	111.0
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110.10503	102.0
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119.08614	767.0
120.08561	178.0
121.10078	1112.0
122.10688	91.0
123.08118	131.0
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125.09859	98.0
126.02238	7773.0
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133.10149	1679.0
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135.11705	1783.0
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147.11688	1887.0
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155.0874	90.0
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163.112	832.0
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314.14279	564.0
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318.23337	86.0
319.24341	1087.0
320.24945	260.0
321.25705	1607.0
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325.25146	380.0
326.25687	82.0
328.15781	325.0
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330.17773	111.0
336.24377	211.0
337.25388	2551.0
338.25992	580.0
339.2691	3552.0
340.15186	112.0
340.27307	983.0
341.27802	132.0
342.172	284.0
343.1777	124.0
344.19598	124.0
352.15988	83.0
354.17627	524.0
355.26337	250.0
356.18802	402.0
357.27988	98.0
368.19128	426.0
369.19397	152.0
370.20737	199.0
371.20667	100.0
382.20441	377.0
383.20694	103.0
384.21826	98.0
396.21695	84.0
408.21692	120.0
450.26678	808.0
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461.25873	210.0
462.26709	2857.0
463.27216	888.0
464.28326	6005.0
465.28705	1780.0
466.28448	407.0
467.27628	94.0
479.26736	98.0
480.27338	188.0
481.27832	139.0
482.3067	88.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SV
PEPMASS=482.292352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 103.0081; sirius atomic difference: 4C, -2H, 1F, 5N, -2O); spectral match to CCMSLIB00005465593, "2-((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SV
SCANS=1535
ADDUCT=[M+H]+
EXACTMASS=481.28505203
FORMULA=N/A
SPLASH=splash10-03fr-1983100000-28d5fc6b7e10a83b9f70
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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49.50082	248.0
51.2171	296.0
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55.29318	176.0
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60.5711	228.0
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75.44419	96.0
75.67397	260.0
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77.13329	332.0
77.48104	180.0
77.99274	140.0
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80.03326	216.0
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81.08041	164.0
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102.42465	172.0
102.46892	200.0
103.0613	256.0
103.16827	148.0
104.36895	104.0
104.51123	88.0
105.07719	264.0
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108.09239	128.0
108.84883	312.0
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111.49001	212.0
115.25495	172.0
116.07583	112.0
116.26649	128.0
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120.08997	256.0
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122.03963	116.0
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123.08802	212.0
123.12237	692.0
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124.12572	184.0
125.1022	200.0
125.29774	96.0
126.02728	3888.0
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127.02354	256.0
128.02194	296.0
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131.09242	300.0
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157.72618	104.0
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164.118	224.0
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480.27197	152.0
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483.22574	240.0
483.29129	124.0
505.49576	100.0
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554.97284	116.0
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689.68378	120.0
760.80853	128.0
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1336.64014	152.0
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1660.41431	112.0
1752.63257	248.0
1828.41553	116.0
1848.3938	196.0
1898.00037	236.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SW
PEPMASS=482.292642
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 103.0083); spectral match to CCMSLIB00005465593, "2-((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SW
SCANS=1536
ADDUCT=[M+H]+
EXACTMASS=481.28534207
FORMULA=N/A
SPLASH=splash10-0mmi-1893100000-2cf3162d52d025e8c086
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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50.59671	180.0
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64.3773	200.0
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73.4542	112.0
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78.24523	148.0
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80.05956	212.0
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133.08247	296.0
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637.16766	116.0
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753.04187	160.0
876.87146	152.0
901.49384	172.0
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1750.37	128.0
1783.34912	212.0
1827.81152	216.0
1833.30566	284.0
1995.24585	272.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SX
PEPMASS=482.292719
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 103.0084; sirius atomic difference: 1C, 1H, 3N, 3O); spectral match to CCMSLIB00005465556, "2-((4R)-4-((3R,5R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SX
SCANS=1537
ADDUCT=[M+H]+
EXACTMASS=481.28541861
FORMULA=N/A
SPLASH=splash10-03di-0863900000-f308d6f5d13b6ee28f8b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.18185	35.0
79.05504	63.0
81.06993	115.0
85.06617	69.0
91.06192	37.0
91.18306	28.0
93.06952	152.0
95.05096	38.0
95.0866	288.0
96.09004	44.0
97.06342	26.0
97.1028	57.0
99.08772	34.0
101.6906	33.0
105.06976	117.0
107.08644	555.0
108.01431	68.0
109.10287	252.0
110.10194	39.0
111.11488	72.0
112.08547	32.0
113.57881	17.0
115.05485	33.0
116.06566	31.0
117.07082	62.0
117.93262	26.0
119.08579	456.0
120.0897	106.0
120.93511	33.0
121.06728	70.0
121.1018	570.0
122.10859	22.0
123.08447	68.0
123.11777	177.0
124.57332	27.0
125.09388	100.0
125.13374	21.0
126.02267	3761.0
126.09542	37.0
127.0275	199.0
128.01689	300.0
129.06837	28.0
130.07249	27.0
131.08638	378.0
132.09119	87.0
132.46536	27.0
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485.59784	16.0
486.29614	31.0
486.52316	17.0
487.09821	12.0
803.4267	14.0
806.27411	23.0
832.35559	16.0
896.03625	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SY
PEPMASS=482.293682
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 103.0094); spectral match to CCMSLIB00005465538, "2-((4R)-4-((3R,5R,6S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SY
SCANS=1538
ADDUCT=[M+H]+
EXACTMASS=481.28638209
FORMULA=N/A
SPLASH=splash10-01r2-0942200000-2a1b7eb20fd58c1e4496
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
86.09802	92.0
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109.0657	102.0
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110.0713	114.0
117.07021	88.0
119.08653	156.0
120.08118	187.0
121.10137	212.0
123.08169	82.0
126.02149	1322.0
128.01889	100.0
131.08438	162.0
132.10342	80.0
133.09932	238.0
135.11555	363.0
136.07561	204.0
137.09555	120.0
145.10063	277.0
147.11594	506.0
149.09566	1374.0
149.13387	486.0
150.09949	223.0
151.07507	676.0
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152.08015	78.0
157.10371	76.0
159.09341	91.0
159.1158	267.0
160.11894	98.0
161.13251	472.0
163.11031	136.0
163.14601	150.0
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189.12712	158.0
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203.18042	80.0
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217.15735	81.0
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225.15813	149.0
227.17955	217.0
229.16095	231.0
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231.16818	84.0
233.12596	145.0
243.17503	182.0
243.20844	219.0
253.1924	128.0
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262.11093	93.0
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279.21454	95.0
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288.13092	128.0
295.20856	81.0
297.26218	102.0
302.13849	130.0
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316.15869	131.0
319.245	103.0
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322.26202	245.0
325.25552	217.0
337.25342	240.0
338.25513	122.0
339.26862	641.0
340.27063	291.0
355.25995	129.0
356.18759	145.0
357.19708	82.0
368.19611	84.0
384.21487	110.0
426.29626	87.0
450.2677	284.0
462.26974	263.0
463.27249	79.0
464.28421	1302.0
465.28772	464.0
466.29239	106.0
468.28284	79.0
481.26654	131.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002SZ
PEPMASS=482.293117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 103.0088; sirius atomic difference: 1H, 5N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002SZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002SZ
SCANS=1539
ADDUCT=[M+H]+
EXACTMASS=481.28581702
FORMULA=N/A
SPLASH=splash10-03di-0344900000-596a8c09424e6f51c464
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05161	35.0
88.03483	66.0
89.0403	25.0
120.07586	27.0
121.10352	49.0
126.02202	14.0
142.03152	28.0
145.0625	19.0
145.09744	24.0
149.01859	30.0
149.20949	11.0
161.13016	32.0
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178.04214	26.0
182.10458	25.0
184.10533	16.0
187.07732	25.0
189.04251	22.0
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195.18256	28.0
198.89362	16.0
199.147	24.0
201.1582	40.0
204.17732	30.0
205.02107	19.0
209.08197	29.0
211.1828	16.0
213.09718	22.0
213.16341	36.0
215.14676	16.0
216.1743	13.0
221.07872	22.0
223.06299	21.0
225.05013	14.0
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243.21541	16.0
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255.16376	23.0
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272.1073	21.0
274.11285	31.0
279.08838	21.0
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286.09924	21.0
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290.13275	19.0
297.03363	28.0
297.07867	22.0
297.45166	16.0
301.54956	13.0
303.08179	27.0
307.24518	13.0
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314.99057	23.0
316.6138	11.0
317.34329	12.0
317.62051	37.0
322.2547	20.0
325.24683	32.0
328.37869	12.0
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330.22427	16.0
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333.09808	25.0
336.12152	15.0
339.27328	14.0
345.18018	18.0
348.26413	30.0
354.2475	23.0
359.23441	23.0
360.11578	24.0
361.09009	16.0
378.1203	26.0
379.02283	17.0
384.13898	36.0
385.17795	18.0
395.28415	13.0
396.19537	19.0
398.17224	21.0
399.23669	16.0
405.81293	12.0
412.69046	32.0
412.72351	32.0
413.61005	30.0
418.32742	24.0
420.2861	15.0
421.26825	23.0
430.9819	17.0
434.1293	31.0
436.17474	16.0
441.33484	13.0
443.09052	23.0
447.2616	23.0
459.9007	17.0
460.16077	39.0
462.27042	20.0
463.43362	11.0
463.49661	35.0
464.23761	40.0
464.28369	335.0
465.24625	18.0
465.28229	60.0
473.56494	30.0
479.31534	17.0
479.89194	25.0
480.17947	22.0
480.32196	17.0
480.35699	26.0
481.26965	13.0
482.19211	26.0
482.22565	36.0
482.29388	57.0
483.63907	15.0
484.17365	30.0
484.27698	106.0
484.72986	17.0
486.28568	22.0
486.37653	12.0
595.10681	21.0
599.32837	11.0
619.63525	25.0
623.74622	47.0
648.35645	12.0
1224.4823	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002T0
PEPMASS=482.310292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 103.026; sirius atomic difference: 3C, 5H, 1N, 3O; buddy atomic difference: 3C, 5H, 1N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002T0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002T0
SCANS=1540
ADDUCT=[M+H]+
EXACTMASS=481.30299234
FORMULA=N/A
SPLASH=splash10-002r-0696300000-502bdd683b0bec3a3ebd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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484.26001	122.0
484.32059	86.0
485.26352	77.0
486.30017	68.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002T1
PEPMASS=483.275752
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 103.9915; sirius atomic difference: 5C, 2N, 1O); spectral match to CCMSLIB00005465491, "(3R,6R)-1-hydroxy-6-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-yl hydrogen sulfate" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002T1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002T1
SCANS=1541
ADDUCT=[M+H]+
EXACTMASS=482.26845211
FORMULA=N/A
SPLASH=splash10-014r-0496000000-f19b16a889d657cd6b08
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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406.09882	65.0
406.33487	126.0
407.16046	61.0
428.29086	83.0
447.26657	99.0
449.2135	119.0
449.27103	550.0
450.24274	161.0
450.28262	69.0
465.25226	124.0
465.31894	78.0
481.27203	91.0
483.23972	78.0
483.29169	97.0
484.22797	62.0
486.30951	71.0
904.31244	66.0
1017.47809	62.0
1077.97656	73.0
1249.67871	70.0
1439.87708	70.0
1873.04126	62.0
1880.82886	70.0
1965.84253	67.0
1982.52844	85.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002T2
PEPMASS=483.27852
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 103.9942; sirius atomic difference: 3C, 4H, 2O, 1S); spectral match to CCMSLIB00005465491, "(3R,6R)-1-hydroxy-6-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-yl hydrogen sulfate" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002T2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002T2
SCANS=1542
ADDUCT=[M+H]+
EXACTMASS=482.27122044
FORMULA=N/A
SPLASH=splash10-014j-0795000000-fd9356c1aa8378f5503d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08688	275.0
97.10222	115.0
104.10737	108.0
105.06942	146.0
107.08549	210.0
108.09039	98.0
109.06512	81.0
109.10081	321.0
111.08236	109.0
111.12366	76.0
119.08329	133.0
121.06569	191.0
121.10032	307.0
122.06923	70.0
123.11676	234.0
124.12252	75.0
128.02057	70.0
129.07553	94.0
131.08661	436.0
133.09915	448.0
135.08115	157.0
135.11565	463.0
136.11975	107.0
137.13359	248.0
143.08717	847.0
145.10138	883.0
146.10559	166.0
147.08583	121.0
147.11627	802.0
148.11864	171.0
149.1002	79.0
149.1339	443.0
151.10796	72.0
151.14485	104.0
153.04294	68.0
153.08447	109.0
155.0834	175.0
156.09227	139.0
157.10141	970.0
158.10606	199.0
159.08403	95.0
159.11707	849.0
160.1212	130.0
161.09859	145.0
161.13246	605.0
162.10246	74.0
162.1346	117.0
163.10843	144.0
163.14906	368.0
168.09389	79.0
169.10233	542.0
170.10698	138.0
171.11606	1007.0
172.117	256.0
173.09546	178.0
173.1322	661.0
174.13095	177.0
175.11394	284.0
175.14876	407.0
177.12645	250.0
177.16054	266.0
181.1042	228.0
182.09833	70.0
183.11923	721.0
184.07372	1023.0
185.07991	70.0
185.13239	1014.0
186.13611	278.0
187.11081	213.0
187.14783	804.0
188.15372	163.0
189.133	89.0
189.1617	744.0
191.14163	138.0
191.18298	146.0
193.09698	97.0
193.16942	115.0
195.11565	609.0
196.1248	173.0
197.13374	1053.0
198.13564	252.0
199.14935	1049.0
200.15201	137.0
201.12286	77.0
201.16551	499.0
202.17064	152.0
203.14006	261.0
203.18201	499.0
205.19081	73.0
209.13246	733.0
210.13841	233.0
211.14796	1806.0
212.15358	206.0
213.13187	82.0
213.1647	865.0
214.16801	87.0
215.14531	230.0
215.17819	228.0
217.16145	140.0
219.13368	143.0
223.14902	413.0
224.15767	187.0
225.16216	781.0
226.16821	526.0
227.13602	171.0
227.17847	556.0
229.15739	492.0
229.19382	320.0
231.17003	303.0
231.21413	147.0
232.17764	95.0
234.14964	72.0
237.16216	140.0
239.18156	798.0
240.18738	229.0
241.05347	357.0
241.16188	211.0
241.19347	906.0
242.16843	114.0
242.20471	100.0
243.17395	133.0
243.21082	437.0
245.22868	110.0
247.1653	148.0
249.16057	69.0
251.17928	2817.0
252.18318	593.0
253.19463	733.0
254.19785	256.0
255.06735	130.0
255.21094	383.0
257.19104	344.0
257.2261	185.0
260.24222	72.0
261.18454	81.0
265.19373	433.0
266.2001	72.0
267.21198	293.0
268.20358	129.0
268.22754	101.0
269.19138	1596.0
270.16022	73.0
270.19873	526.0
271.20599	384.0
271.24188	85.0
276.20618	95.0
279.20743	770.0
280.21719	722.0
281.22797	305.0
282.23282	137.0
283.20749	209.0
283.23935	290.0
289.21259	116.0
293.22928	597.0
294.23276	160.0
295.24222	994.0
296.2428	186.0
297.22018	674.0
297.2533	431.0
298.22577	316.0
299.23276	298.0
299.27386	418.0
307.24042	164.0
309.26242	100.0
311.23398	112.0
313.24344	105.0
315.23245	244.0
319.23254	80.0
321.26111	80.0
323.26855	262.0
324.27554	122.0
325.24805	113.0
329.24561	80.0
339.16623	68.0
339.31143	323.0
340.30777	86.0
341.18835	77.0
349.28818	4775.0
350.29361	1664.0
351.29462	282.0
353.17352	139.0
367.19424	98.0
367.29941	5308.0
368.30179	2353.0
369.30994	268.0
377.30243	82.0
385.31009	829.0
386.32535	217.0
389.17264	85.0
409.26999	85.0
426.29788	99.0
427.29535	77.0
447.25201	283.0
448.25763	111.0
462.31934	72.0
465.26508	364.0
466.2695	156.0
482.25488	80.0
484.29791	109.0
485.29764	75.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002T3
PEPMASS=484.36378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 105.0795; sirius atomic difference: 7C, 9H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002T3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002T3
SCANS=1543
ADDUCT=[M+H]+
EXACTMASS=483.356480136268
FORMULA=N/A
SPLASH=splash10-01ot-3952000000-781b5bbd608fa0850c89
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.26492	1085.1
53.03903	1293.6
55.05478	12885.4
57.03402	4803.6
57.07042	2709.2
58.81519	1414.2
59.04964	5085.1
67.05462	18120.3
69.03393	4872.7
69.07024	16125.1
70.0655	6258.9
70.07364	2173.9
71.04949	5638.9
71.08588	2785.1
72.08116	2709.2
75.89907	1403.0
76.03961	3593.0
76.36256	1415.0
79.05448	8710.0
81.03358	1452.4
81.07012	53963.9
82.07339	4223.3
83.04934	11973.8
83.08575	15357.7
83.08808	2521.0
84.08101	4484.8
85.02851	2282.9
85.06498	13557.9
86.09662	8880.0
91.05427	10536.6
91.89073	2177.0
93.06696	2465.9
93.07001	55254.1
94.07336	3046.7
95.04922	13375.2
95.08566	88315.8
95.08881	2833.0
96.08899	6836.0
97.0285	2897.8
97.06501	11419.0
97.10133	25580.4
98.10451	1755.4
98.38783	1471.0
98.98433	3115.8
99.04411	5460.3
99.08059	9886.2
100.07597	3004.1
101.05988	6119.0
103.03927	3057.9
105.07006	23623.5
106.07323	2166.3
107.04922	2141.5
107.08566	38060.6
108.08904	4822.5
109.06499	18134.7
109.0977	3099.4
109.10133	38359.0
110.0603	5072.1
110.10468	1899.8
111.04423	1845.3
111.0806	11221.3
111.11709	3319.5
112.08727	1645.7
113.05991	7697.3
113.09623	7473.6
114.09128	2130.6
115.07558	5079.0
116.07072	7696.5
117.05472	3420.8
117.06996	5963.3
119.0857	26880.8
119.17982	1665.8
120.08091	2952.3
120.089	3349.0
121.06516	6989.6
121.1013	36353.1
122.10486	3169.3
123.08057	19671.9
123.11702	21557.1
124.08417	2738.2
124.12032	2911.7
125.05993	2853.2
125.09629	17399.7
126.02216	17264.2
126.09173	2297.6
127.0754	6044.5
127.11184	5425.8
128.01772	4154.0
129.0546	1833.0
129.06557	2599.9
129.07001	23937.3
129.07446	1934.4
129.09137	3811.1
130.07343	2441.8
131.07028	3819.4
131.08574	23338.3
132.0889	2299.6
133.065	1791.7
133.10141	35648.0
134.06012	1798.6
134.10451	2884.8
135.08054	7934.4
135.11702	22150.0
136.12047	2503.1
136.1328	1396.5
137.04602	2811.5
137.05992	4536.8
137.09641	14553.0
137.13272	7807.1
139.0755	3970.7
139.11188	8997.6
141.07008	2347.9
141.0912	69453.1
142.09467	5698.4
143.08571	17693.9
143.10684	12788.2
144.08121	2622.3
144.08897	2709.3
145.065	2560.8
145.10136	39149.5
146.1046	6321.6
147.08046	4893.0
147.11703	42383.0
148.00407	6178.9
148.12039	5062.8
149.09653	10181.2
149.13263	15899.4
150.09967	2048.7
150.13628	2453.7
151.07544	2980.9
151.11185	9830.6
152.07098	2459.5
153.09108	2270.5
153.12753	2017.9
155.08583	12685.7
155.10687	3941.6
156.07704	1916.9
156.08873	1774.5
157.10135	28492.9
157.12227	1959.7
158.10448	3649.9
159.08089	2488.4
159.10197	2952.2
159.11705	36936.9
160.12025	4869.0
161.09645	9074.1
161.13268	23532.6
162.13651	2079.6
163.07556	3035.3
163.11197	11411.3
163.14821	8706.5
163.97014	1535.9
164.11566	2576.7
165.09129	6357.3
165.12764	9767.4
167.10696	3283.5
169.10135	21555.8
170.10468	2547.1
171.1017	1782.9
171.11708	22930.8
172.12036	4107.9
173.09634	5556.0
173.13266	20462.9
174.13599	2994.1
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175.14835	13327.9
176.15161	1978.2
177.05498	3070.9
177.09116	2750.4
177.12743	7431.9
177.164	3797.3
178.13138	1799.1
179.07077	1659.9
179.1433	3257.3
180.10225	3731.2
181.10115	2526.7
181.12286	2780.8
183.10236	1704.8
183.11705	13435.8
183.13843	2584.8
185.09602	1981.0
185.13269	20797.8
186.13609	4140.4
187.11182	2589.2
187.14842	15716.5
188.15178	3158.9
189.11205	1739.4
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190.16751	1722.3
191.10675	2679.2
191.14314	6091.9
193.12241	3963.7
193.15912	2399.8
195.11685	3976.4
195.13815	1629.2
196.06042	13585.5
197.13275	18493.6
198.13611	3193.6
199.11182	2880.6
199.14824	20314.7
200.15144	3225.5
201.12756	4672.9
201.16399	15106.4
202.16699	4035.7
203.10765	1814.1
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203.17932	3590.7
205.08704	1673.1
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205.15903	3412.6
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209.15387	5624.0
210.13544	7000.0
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211.14832	76152.5
211.15878	1900.0
212.15166	17441.2
213.12741	4000.7
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215.14349	8022.2
215.17975	6248.0
216.14661	1710.2
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219.17444	3770.9
221.15387	8290.5
223.14807	6699.1
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226.16719	2226.3
227.14343	4246.8
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228.12311	1948.0
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229.12349	1732.5
229.15971	7515.4
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231.1745	4240.1
231.21147	1970.0
233.15338	3854.2
235.14819	1831.3
235.16977	4566.8
237.12642	1626.9
237.16423	8063.6
239.14346	2002.4
239.17964	14550.2
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241.19502	9946.9
243.17479	2497.8
243.21179	2267.1
245.15443	3468.7
245.1909	1658.1
247.16946	3770.5
249.16379	5426.7
249.18407	2050.3
251.17984	22154.2
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255.21101	28981.5
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256.21399	7698.3
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263.17996	2854.6
263.2005	1830.9
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269.19025	16679.3
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274.0538	6892.1
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277.21643	2987.4
279.21094	4498.6
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281.22678	6221.6
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287.20081	9340.3
288.12424	1986.0
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289.21689	7054.8
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293.22672	3123.9
295.20584	9948.3
296.2092	3013.7
297.22263	2899.6
299.20221	2199.7
299.2373	3006.2
301.21637	3551.3
301.25256	2029.2
303.23083	2302.4
305.21161	2462.8
305.24786	6110.6
307.2421	4739.9
309.22168	3407.3
313.21631	17799.4
314.2193	4408.9
315.23285	2547.1
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321.22229	4185.9
323.2392	2121.5
325.06476	1707.0
325.21582	2255.3
325.25345	4021.8
327.23264	6778.5
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335.23764	3388.6
337.25253	2848.2
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339.23248	7720.4
340.27164	3043.4
341.24701	1965.7
342.09113	13365.8
343.0946	2900.9
349.28949	5754.2
353.24817	7340.8
355.26425	2309.8
359.1604	13214.8
359.27377	5086.2
360.1633	4305.0
367.26196	1507.4
367.30069	5522.1
370.08578	4310.1
377.28439	21125.8
378.28769	7794.1
383.2962	2704.1
385.30963	3962.8
394.28214	2940.4
395.29498	146307.5
396.29819	40430.3
397.30533	4762.6
412.29248	3147.3
413.30569	77742.2
414.30911	22260.4
415.31824	2588.1
430.30115	4443.1
431.31723	11355.6
432.3197	1667.1
441.03113	2128.5
450.26733	4445.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002T4
PEPMASS=484.413177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 105.1289; sirius atomic difference: 9C, 15H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002T4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002T4
SCANS=1544
ADDUCT=[M+H]+
EXACTMASS=483.405877490234
FORMULA=N/A
SPLASH=splash10-000w-4910200000-e8b2b0b255a8bf49722f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
65.03948	99.0
67.05431	1231.0
68.05734	93.0
69.06926	131.0
70.07285	52.0
77.03822	286.0
78.0424	47.0
79.05423	1450.0
80.05939	110.0
81.03326	70.0
81.05533	60.0
81.07029	2138.0
82.07404	163.0
83.0491	53.0
83.08575	191.0
83.09757	61.0
86.06755	52.0
91.05401	1974.0
92.05784	260.0
93.06963	1795.0
93.08492	87.0
94.07426	133.0
95.04818	125.0
95.05835	63.0
95.08552	2488.0
96.08923	384.0
97.06409	68.0
97.10191	296.0
105.04539	63.0
105.06994	1890.0
106.07273	146.0
107.04942	62.0
107.08568	1381.0
108.08979	122.0
109.06313	85.0
109.10115	1008.0
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483.35367	45.0
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485.38092	71.0
485.42056	85.0
487.36368	64.0
903.56635	42.0
1157.66711	49.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002T5
PEPMASS=485.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 105.9157) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002T5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002T5
SCANS=1545
ADDUCT=[M+H]+
EXACTMASS=484.1927
FORMULA=N/A
SPLASH=splash10-004l-1259000000-a882ce4a961ba77f8d8d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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66.8676	1118.1
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246.07657	9597.1
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283.21347	2367.3
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341.15326	1602.7
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360.11398	5826.6
360.16339	36285.5
361.1214	12511.8
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362.12225	25409.7
377.15137	2380.2
378.08691	8813.3
378.10748	10690.1
378.15326	292068.4
379.15698	79544.8
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388.28976	1904.2
450.26736	18344.7
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468.20654	1742.4
484.25308	7216.2
484.31427	1551.3
485.19592	2705.8
485.25488	2748.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002T6
PEPMASS=485.277468
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 105.9932; sirius atomic difference: 3C, -2H, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002T6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002T6
SCANS=1546
ADDUCT=[M+H]+
EXACTMASS=484.27016835959904
FORMULA=N/A
SPLASH=splash10-0079-3910100000-d3a2a565814aa84135b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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120.0822	7677.9
121.06527	3203.5
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323.2428	1779.1
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438.30673	1929.3
447.35297	5151.6
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466.28967	5767.8
467.32278	2218.4
477.76257	3561.1
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484.30368	20679.9
485.30728	16478.8
486.21802	2405.1
486.33105	2731.6
489.28964	4341.3
536.30078	16280.2
536.80597	11464.6
537.30945	2376.3
620.3606	5651.8
620.85706	1569.8
1060.1377	1733.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002T7
PEPMASS=485.2771
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 105.9928; sirius atomic difference: 3C, -2H, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002T7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002T7
SCANS=1547
ADDUCT=[M+H]+
EXACTMASS=484.269799609375
FORMULA=N/A
SPLASH=splash10-007a-4913000000-02f3d394cf4a43d1b187
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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343.12912	1303.4
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350.14264	3936.4
361.13959	4456.8
413.30423	1886.3
413.90146	1269.1
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414.56821	1054.4
431.31531	1674.6
450.26752	9583.8
486.21942	982.9
502.63031	960.3
536.302	1640.3
536.80383	3172.8
588.39032	846.7
671.1778	872.1
684.31427	791.5
697.39807	876.6
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876.65515	1095.7
1174.88037	934.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002T8
PEPMASS=485.278746
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 105.9944; sirius atomic difference: 2H, 4N, 1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002T8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002T8
SCANS=1548
ADDUCT=[M+H]+
EXACTMASS=484.271446445985
FORMULA=N/A
SPLASH=splash10-06tb-7924200000-5083dd315399cd6ac520
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05502	5858.3
56.05025	2280.6
65.03233	1769.0
65.57072	1593.6
67.05491	4853.2
69.07079	1928.3
70.06578	3566.6
72.08169	1894.5
73.07681	11013.8
82.06583	9106.2
83.08621	3071.7
85.07664	52990.1
87.0922	3301.0
95.08595	2694.3
97.07656	16478.5
97.10152	5283.8
98.0091	2573.0
98.06058	165788.6
98.11613	2130.6
99.04471	9335.0
99.0556	4062.9
101.0716	1968.0
110.06046	112894.6
111.05556	5502.6
112.02184	5269.3
112.0761	3327.3
115.08703	19156.8
116.07088	14441.0
121.10136	2309.4
121.58652	2165.1
126.1029	7409.6
127.08681	97644.8
128.07092	11066.0
135.09171	3896.7
141.06589	2657.8
144.01109	8092.9
144.11324	11575.4
153.0481	2770.4
153.0656	1895.4
156.01158	19555.0
157.09724	13542.0
163.14789	4521.7
168.11455	2163.1
169.09747	7555.6
173.03835	13793.5
181.1588	10469.6
198.1852	4423.1
208.08987	3878.4
228.19627	2184.6
229.06448	2304.7
235.21825	4109.5
236.20155	2457.2
252.08101	3486.6
253.06369	5296.6
253.22803	6557.5
254.21208	2922.0
265.22699	11198.5
271.23743	4528.6
273.23199	5841.6
278.21222	6657.3
283.2381	37215.1
295.23721	2585.2
307.23865	21513.6
311.11731	6317.8
312.10291	2331.6
313.24756	15086.1
324.26425	23144.0
325.20917	3108.5
325.24881	36529.6
342.27527	41394.4
346.23184	12346.9
353.04526	1604.3
364.24261	2296.8
390.22162	16573.5
408.23135	101808.1
409.21661	2952.6
426.24347	5121.6
449.25525	2505.2
467.26938	14392.0
485.28094	3196.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002T9
PEPMASS=485.325029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 106.0407; sirius atomic difference: 7C, 6H, 1O; buddy atomic difference: 7C, 6H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002T9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002T9
SCANS=1549
ADDUCT=[M+H]+
EXACTMASS=484.317729060528
FORMULA=N/A
SPLASH=splash10-01ri-1930200000-c4c042b5ef1e8dd0fdfd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05487	1468.5
57.13517	1148.7
67.05475	1502.4
69.03424	1976.0
69.0707	2469.7
71.08621	1510.2
72.08105	1540.2
79.05455	5426.8
81.07024	14380.5
83.08557	2368.0
84.08133	2983.9
86.09699	2520.8
87.08276	1312.5
92.65797	1977.1
92.66304	3035.0
93.07045	12086.7
95.04984	7053.9
95.08596	26799.8
97.06492	3588.3
97.1012	1985.8
99.04467	1653.4
99.0802	1468.9
104.107	1476.3
105.0697	15197.1
107.08596	19221.7
109.05816	1975.1
109.06464	20029.7
109.1012	12799.4
111.08088	21311.1
115.66615	1424.7
115.73933	1245.1
119.08592	20057.4
121.06514	5141.8
121.10163	16993.6
123.08102	5919.2
123.11728	6616.8
124.04234	2365.6
125.06007	3034.4
125.09589	2829.9
126.0218	12038.7
127.07502	1959.0
131.08568	8147.2
133.1017	17919.2
135.08057	2677.7
135.11652	16819.2
137.09657	2829.2
139.07559	1758.7
143.08649	5274.5
145.10089	23373.9
147.11586	19757.7
149.09711	2042.6
149.13167	10187.4
155.01013	1505.3
157.10152	12060.0
159.11688	34156.4
161.09579	7091.1
161.13289	25879.2
163.11189	2374.7
163.14746	6697.1
165.08969	2280.9
165.1259	2808.5
169.10242	2309.4
171.11632	18682.8
173.09691	2942.4
173.13145	36389.5
175.11223	6415.2
175.14735	49234.9
177.0914	2314.4
177.16295	9156.0
183.11702	7134.5
185.13246	13731.1
187.11057	2148.2
187.147	26508.0
189.12691	5696.6
189.16481	10992.3
191.14342	8065.6
193.12372	3380.5
193.15936	2533.1
195.11676	1649.2
197.13293	6842.8
199.14882	19147.8
201.12755	7890.7
201.16264	25864.3
203.14259	9608.5
203.18019	2426.6
205.15843	2658.6
211.15031	7331.8
213.12831	2407.2
213.16373	8447.1
215.1429	25692.0
215.17917	6011.7
217.15991	16477.1
219.1366	8548.2
221.13455	2057.1
221.1526	15308.3
225.16203	4635.3
227.14246	1613.8
227.17818	3412.6
229.15854	18919.5
229.19524	1937.6
231.17589	1754.6
233.15109	14341.3
235.17058	16257.8
239.17838	2040.8
241.19774	2015.7
243.17447	1923.1
245.15372	2554.5
247.16829	6712.1
251.04993	5475.6
251.18202	1989.6
255.17828	2186.0
259.16782	1619.3
267.20883	1900.7
283.23953	11607.9
285.18045	1981.1
307.24289	6805.5
309.21881	1686.6
313.27029	2718.7
325.25052	18946.1
328.1636	1719.3
343.26245	1707.0
365.2825	3331.0
374.71103	1760.2
391.29831	2215.4
393.27316	3346.1
403.29849	7731.7
405.31854	2461.5
409.27094	8642.2
411.28769	29088.8
419.2905	7133.9
421.30902	7331.6
431.29211	5703.2
437.30054	9171.3
439.2323	1854.4
449.3085	13639.2
450.27112	23885.8
467.31509	12511.1
485.27557	47666.6
486.2868	2830.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TA
PEPMASS=486.281772
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 106.9975; sirius atomic difference: 1H, 3N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TA
SCANS=1550
ADDUCT=[M+H]+
EXACTMASS=485.274472165075
FORMULA=N/A
SPLASH=splash10-03dr-2620900000-9c101cdee040a86ceb60
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.03178	5413.3
55.05501	3200.9
56.31967	1577.5
60.18256	1721.6
61.6965	1583.7
67.05487	4540.1
68.03883	1863.5
69.03394	2915.3
69.07058	3974.1
70.8559	1589.5
75.04459	4433.5
79.05469	4464.7
81.07035	11437.0
83.08606	4379.2
85.06527	3684.1
93.07019	8501.1
95.04957	5771.2
95.0858	13825.2
98.02164	5435.8
101.06001	6639.9
105.07024	10095.4
107.08592	15196.7
108.31013	1983.6
109.10133	10654.2
109.77101	1802.3
111.08089	2774.9
119.08584	7645.9
119.3662	1917.1
121.10129	10855.8
123.0806	5655.1
123.11765	3076.7
125.09605	4291.8
131.08575	6651.5
133.10152	7928.8
135.11682	10221.5
141.09077	10359.6
143.08553	3879.1
145.10101	9308.3
147.11638	9048.5
149.13284	5384.1
157.10136	6808.6
159.11656	12597.8
161.13269	7612.1
163.14763	3037.8
165.1261	2023.2
169.1015	3290.5
171.11661	9633.4
171.17151	2164.2
173.1331	9630.4
175.1111	2023.5
175.14769	3397.1
177.12631	2798.1
183.11749	4211.6
185.13258	6495.5
187.14864	5771.7
189.1637	2724.8
189.76123	1926.2
193.2858	2056.8
197.13287	5558.1
199.14818	11207.9
201.16408	4236.5
211.1485	7071.0
213.16405	11933.7
215.17863	3160.4
225.1638	5056.1
227.17863	6305.0
239.17982	3247.0
241.194	3089.9
249.16405	1922.6
251.17943	6690.2
253.19501	19607.7
269.18985	2482.3
271.2048	4597.9
279.21112	3323.1
281.22589	16243.5
283.24185	11840.3
293.22522	2185.3
305.22574	1921.7
307.24249	4633.9
323.27441	2709.2
325.25241	4745.0
379.29962	5836.2
393.24036	6538.4
397.31122	2683.1
410.267	3286.6
411.25009	173417.0
420.85938	2135.0
424.28027	5374.4
429.26126	2480.6
442.28094	2533.0
450.25702	2595.9
468.27133	26645.0
486.20837	3499.4
486.28226	138113.6
486.35562	2772.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TB
PEPMASS=486.286875
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 107.0026; sirius atomic difference: 4C, 1H, 3N, 1O); spectral match to CCMSLIB00005465549, "2-((3R)-3-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TB
SCANS=1551
ADDUCT=[M+H]+
EXACTMASS=485.27957543
FORMULA=N/A
SPLASH=splash10-0ugi-0795300000-6052134fcc0ec15b1af0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08764	2576.0
96.09619	84.0
97.04376	72.0
97.06687	236.0
97.08572	106.0
97.10608	182.0
98.06631	72.0
103.05829	108.0
103.34531	77.0
105.07166	2608.0
106.07147	155.0
107.08761	5033.0
108.01269	1017.0
108.05861	74.0
108.09016	786.0
109.02755	103.0
109.0665	145.0
109.10178	4465.0
109.19037	70.0
110.0127	78.0
110.1024	205.0
111.08278	1516.0
111.11978	101.0
116.06321	73.0
117.07115	558.0
118.07227	72.0
119.08643	4323.0
120.09021	576.0
120.41607	81.0
121.06536	281.0
121.1029	6815.0
121.75349	67.0
122.10411	494.0
122.14172	65.0
122.23585	66.0
123.08451	667.0
123.11864	1298.0
124.08518	68.0
125.05982	66.0
125.09509	264.0
125.12547	100.0
126.02323	19792.0
126.08112	108.0
126.96466	75.0
126.9949	91.0
127.02086	553.0
128.0184	1301.0
129.02747	66.0
129.06921	304.0
130.12714	66.0
131.08618	1732.0
132.09233	177.0
133.10297	4701.0
134.08365	95.0
134.10788	716.0
134.97328	80.0
135.08342	1164.0
135.11801	8872.0
135.14998	68.0
135.90712	80.0
136.12155	1292.0
137.07835	193.0
137.09825	881.0
137.13576	472.0
137.51915	71.0
138.02248	223.0
138.04967	62.0
138.1463	66.0
139.09343	88.0
139.11414	157.0
139.14804	62.0
140.08136	72.0
141.12231	64.0
142.07249	141.0
142.48862	71.0
143.08673	1116.0
145.10301	3945.0
146.10568	886.0
147.11755	9519.0
147.18083	100.0
147.20567	98.0
148.04953	64.0
148.06868	83.0
148.12047	1895.0
148.15063	67.0
149.09779	997.0
149.13388	7350.0
150.00824	207.0
150.028	315.0
150.10651	359.0
150.1357	922.0
151.11418	248.0
151.14607	201.0
151.99797	133.0
153.09274	106.0
153.11996	121.0
155.05531	130.0
155.08383	738.0
156.09187	197.0
156.46013	90.0
156.5041	68.0
157.10237	1732.0
158.10555	476.0
159.06253	244.0
159.11798	6425.0
160.07973	86.0
160.1225	637.0
161.00868	79.0
161.05971	215.0
161.10226	1810.0
161.1333	10631.0
162.09969	170.0
162.13596	1760.0
162.26479	69.0
163.06471	65.0
163.11253	4193.0
163.1501	3601.0
164.11508	244.0
164.1512	296.0
165.12442	397.0
165.1545	113.0
166.05177	133.0
167.03696	96.0
167.08899	126.0
168.03386	287.0
168.09351	83.0
169.10507	1137.0
170.10188	227.0
171.11722	4823.0
172.09232	114.0
172.12663	749.0
172.16736	78.0
173.04309	66.0
173.10072	1405.0
173.13402	10501.0
174.09309	97.0
174.13489	1228.0
174.27991	82.0
175.07513	104.0
175.11412	2562.0
175.14973	10235.0
175.22847	70.0
176.1078	102.0
176.15273	1578.0
176.98579	67.0
177.12773	3401.0
177.16261	2001.0
177.41805	66.0
178.0567	302.0
178.09801	71.0
178.12961	252.0
178.1694	132.0
179.10629	71.0
179.14221	207.0
180.06348	83.0
180.1443	90.0
181.08363	161.0
181.10817	211.0
183.11542	1173.0
184.09593	72.0
184.12148	250.0
185.13193	3575.0
186.09232	68.0
186.13708	828.0
187.14914	8809.0
188.11368	62.0
188.15381	1016.0
189.12868	3784.0
189.16405	6658.0
190.129	804.0
190.16701	1186.0
190.51611	66.0
191.04752	79.0
191.09856	64.0
191.14214	941.0
191.18054	361.0
192.06752	68.0
192.1434	124.0
193.14653	121.0
193.77362	86.0
194.04938	400.0
195.119	445.0
196.03786	96.0
196.12691	186.0
197.06879	162.0
197.1337	6098.0
197.7654	91.0
198.05611	79.0
198.09167	88.0
198.13658	813.0
199.14851	6201.0
199.30251	83.0
200.15187	1167.0
201.04379	116.0
201.16432	15873.0
202.13879	596.0
202.1678	2328.0
202.69693	70.0
203.08347	123.0
203.14435	2975.0
203.17935	1996.0
203.29709	67.0
203.92938	93.0
204.07828	102.0
204.14531	683.0
204.18472	369.0
205.15825	938.0
205.19286	106.0
206.04974	400.0
206.08295	155.0
206.15872	83.0
207.14128	119.0
208.06367	826.0
208.99367	68.0
209.06264	156.0
209.09984	94.0
209.13531	159.0
210.1382	196.0
211.06879	95.0
211.09161	167.0
211.149	4060.0
212.15225	755.0
213.16476	5027.0
214.1698	936.0
215.14426	16806.0
215.17995	17719.0
216.10701	188.0
216.14609	2312.0
216.18327	2772.0
217.10405	112.0
217.15935	6667.0
217.19162	1195.0
218.06184	89.0
218.08682	104.0
218.11899	81.0
218.16273	1139.0
218.20064	153.0
219.17972	192.0
220.06157	552.0
221.0414	74.0
221.06227	99.0
221.14127	107.0
222.08203	881.0
223.14853	517.0
224.06938	112.0
224.16159	169.0
225.16237	4396.0
226.16608	726.0
227.17981	2643.0
227.34923	68.0
228.13954	98.0
228.18211	519.0
228.80544	64.0
229.15929	8289.0
229.19237	2259.0
230.16365	1514.0
230.20074	549.0
231.07851	76.0
231.174	3568.0
232.02205	68.0
232.0687	160.0
232.09583	87.0
232.17377	755.0
233.15787	166.0
233.189	246.0
234.07787	1284.0
234.11546	79.0
234.14793	67.0
234.1965	73.0
235.06358	68.0
235.08937	149.0
235.1696	121.0
236.04958	87.0
236.09601	1129.0
236.15582	82.0
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237.16345	902.0
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1866.10278	71.0
1986.50208	81.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TC
PEPMASS=486.286518
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 107.0022); spectral match to CCMSLIB00005465549, "2-((3R)-3-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TC
SCANS=1552
ADDUCT=[M+H]+
EXACTMASS=485.27921779
FORMULA=N/A
SPLASH=splash10-0ugi-0793200000-54312f902920b0585646
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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368.12918	78.0
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382.21939	87.0
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448.19919	84.0
450.26596	5405.0
451.12128	66.0
451.2616	1525.0
452.26721	446.0
453.27429	139.0
483.27011	71.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TD
PEPMASS=486.286505
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 107.0022); spectral match to CCMSLIB00005465549, "2-((3R)-3-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TD
SCANS=1553
ADDUCT=[M+H]+
EXACTMASS=485.27920529
FORMULA=N/A
SPLASH=splash10-0ufr-0894200000-47dcb76dfdba664bcad6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TE
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
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SEQ=*..*
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TF
SCANS=1555
ADDUCT=[M+H]+
EXACTMASS=485.27994581
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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450.2709	305.0
452.27667	106.0
622.05811	68.0
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TG
SCANS=1556
ADDUCT=[M+H]+
EXACTMASS=485.28013211
FORMULA=N/A
SPLASH=splash10-0udi-0555900000-a39e00fa898ebbb2fa08
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TH
PEPMASS=486.287755
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 107.0035); spectral match to CCMSLIB00005465549, "2-((3R)-3-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TH
SCANS=1557
ADDUCT=[M+H]+
EXACTMASS=485.28045479
FORMULA=N/A
SPLASH=splash10-0fc0-0983200000-854ba814a12c357cdfee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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450.26562	1268.0
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452.26788	134.0
468.27985	91.0
484.24783	99.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TI
PEPMASS=486.288071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 107.0038; sirius atomic difference: 1H, 3N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TI
SCANS=1558
ADDUCT=[M+H]+
EXACTMASS=485.2807713
FORMULA=N/A
SPLASH=splash10-0udi-0664900000-2234a837a97a89c1491d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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END IONS

BEGIN IONS
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PEPMASS=487.34145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 108.0571; sirius atomic difference: 7C, 8H, 1O; buddy atomic difference: 7C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TL
SCANS=1561
ADDUCT=[M+H]+
EXACTMASS=486.33414955
FORMULA=N/A
SPLASH=splash10-01bi-0762900000-08aa25749b02cdb37bb1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TM
PEPMASS=489.319224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 110.0349; sirius atomic difference: 6C, 6H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TM
SCANS=1562
ADDUCT=[M+H]+
EXACTMASS=488.31192354
FORMULA=N/A
SPLASH=splash10-0fk9-0746900000-01d3d036e152cf8c76c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=489.319755
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 110.0355; sirius atomic difference: 6C, 6H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TN
SCANS=1563
ADDUCT=[M+H]+
EXACTMASS=488.31245495
FORMULA=N/A
SPLASH=splash10-11b9-0532900000-7e6b7500946f9fb2f6bc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TO
PEPMASS=490.389038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 111.1047; sirius atomic difference: 7C, 13H, 1N; buddy atomic difference: 7C, 13H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TO
SCANS=1564
ADDUCT=[M+H]+
EXACTMASS=489.38173809
FORMULA=N/A
SPLASH=splash10-059m-1986400000-75ca50cb63e9117a9ae8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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351.30618	10084.0
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353.77124	100.0
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355.29645	3740.0
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357.22952	1344.0
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483.84537	116.0
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485.23685	68.0
485.60913	104.0
486.64145	316.0
486.85843	160.0
487.7229	156.0
489.35901	1288.0
489.39508	632.0
489.5289	152.0
490.31909	896.0
490.38748	24116.0
490.66873	132.0
490.75238	88.0
491.26776	144.0
491.38907	3204.0
491.90686	124.0
492.36548	120.0
492.52429	80.0
492.59048	116.0
493.33197	80.0
493.98566	228.0
494.3215	64.0
501.95267	88.0
505.11978	60.0
505.52197	88.0
505.60242	56.0
506.09424	88.0
514.9245	88.0
532.55255	116.0
534.35699	180.0
551.41235	136.0
554.8562	92.0
555.09973	92.0
565.12061	88.0
568.70355	92.0
572.51666	92.0
584.66669	64.0
586.58612	88.0
595.7937	60.0
604.73492	152.0
612.93195	188.0
620.22754	84.0
623.07245	108.0
633.77155	92.0
635.6496	128.0
637.48529	156.0
641.57239	104.0
644.55664	84.0
660.03644	64.0
673.41785	204.0
675.90143	104.0
685.58478	88.0
688.09589	68.0
699.50006	80.0
715.30328	80.0
767.00586	108.0
806.41193	96.0
814.9472	84.0
816.39496	68.0
824.67877	100.0
863.36023	84.0
882.01099	56.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TP
PEPMASS=491.372491
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 112.0882; sirius atomic difference: 7C, 12H, 1O; buddy atomic difference: 7C, 12H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TP
SCANS=1565
ADDUCT=[M+H]+
EXACTMASS=490.36519077691
FORMULA=N/A
SPLASH=splash10-0zmu-2665900000-b5fb9e14d135d3664536
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.964	195.7
40.19764	78.1
40.21503	9.2
41.03952	34.2
43.01805	217.9
43.0329	18.1
43.05445	1214.6
43.086	5.4
44.0572	99.8
44.74445	22.0
55.05425	1647.2
55.09659	27.3
55.17668	41.9
55.24753	11.3
55.72304	16.4
56.79845	109.1
57.0336	97.2
57.06993	2207.2
57.10791	15.1
57.28528	50.3
57.32043	40.4
59.04996	133.0
63.39286	36.8
66.14281	16.0
67.05452	2655.8
67.09937	14.0
69.06963	5113.0
69.11601	23.7
69.31012	23.9
70.07493	194.4
70.10917	8.0
71.04939	449.0
71.0852	3489.3
71.16244	28.0
71.41296	17.8
71.47261	15.1
71.62878	15.5
72.08847	39.1
72.63271	13.0
73.06457	84.1
77.02217	159.5
77.97017	12.0
78.16374	15.0
79.05418	505.9
81.06987	2538.2
81.10881	23.0
81.13687	28.2
81.3215	23.5
82.07128	100.1
83.04932	604.8
83.08562	3822.3
83.13959	14.2
83.20379	9.7
85.0644	274.9
85.10056	1388.4
86.09704	21.1
87.04282	102.6
87.08051	150.1
87.37628	19.1
88.03777	67.4
89.02335	211.0
91.05367	601.8
91.09035	11.8
93.07003	1278.6
93.18777	14.0
93.22863	22.4
94.07272	191.4
95.0853	4136.4
95.27431	26.4
95.62143	77.7
96.08804	350.3
97.06444	703.1
97.10108	3628.6
97.67774	50.8
98.10259	81.2
99.04503	410.1
99.08064	723.1
100.05975	101.3
100.72825	8.8
101.02345	99.0
103.05123	107.7
105.06982	1483.4
105.10912	10.2
107.0493	83.0
107.08549	906.1
107.12474	15.0
107.54266	28.5
108.08666	117.1
109.06352	359.9
109.10142	2474.4
109.16073	6.0
109.33524	16.4
110.10348	155.7
111.04407	307.2
111.07964	621.5
111.11566	3645.1
111.15376	38.0
111.52727	48.3
112.08413	91.3
112.12368	74.0
112.44424	55.1
113.05888	382.1
113.09524	349.1
113.1343	89.4
113.29022	33.0
113.39388	19.3
113.5163	17.8
114.06306	119.3
114.49021	25.2
115.03935	320.1
115.0491	248.4
115.0746	134.7
117.06828	422.4
117.10082	11.3
119.08464	2509.6
119.13088	16.0
119.17203	34.5
119.29353	46.1
119.32446	52.1
119.50917	26.2
121.04149	149.9
121.06488	319.8
121.10009	1216.5
121.31918	26.7
122.05202	105.0
123.04208	167.1
123.08086	362.9
123.11661	3705.4
123.18778	8.0
123.77544	23.1
124.06551	34.3
125.05849	672.9
125.09582	1696.1
125.13275	372.0
125.34705	18.0
125.60934	49.5
126.09615	191.2
126.12698	13.0
127.07565	490.5
127.11021	483.5
128.08029	14.0
128.11111	29.4
131.08487	1993.9
132.0889	292.9
133.06654	125.2
133.10114	963.0
133.68872	21.3
133.84064	39.7
134.10092	156.2
134.90965	23.8
135.07974	109.3
135.11688	1077.1
135.37476	30.1
135.46501	63.5
136.12094	74.0
136.14461	11.0
137.05923	100.5
137.09445	846.0
137.13229	1534.6
137.19757	7.0
137.22989	14.2
139.07567	776.7
139.11118	989.1
139.14682	130.0
139.28392	71.3
139.29956	25.0
140.0761	36.3
140.80147	68.3
141.07014	106.6
141.09143	191.4
141.12132	209.1
142.16806	35.7
143.08493	552.7
143.10669	361.9
143.14243	60.0
143.32854	34.1
145.01291	110.7
145.06172	201.8
145.10057	2009.9
145.14679	17.0
145.39804	7.2
146.51056	24.1
147.07816	420.3
147.11537	1105.8
147.16083	32.3
148.09004	36.4
148.12112	385.0
148.40321	15.0
149.0575	68.2
149.09727	305.1
149.13206	1649.8
149.62189	62.9
151.07321	347.4
151.10858	522.6
151.14865	469.1
152.06456	82.0
153.06125	42.5
153.09129	20.8
153.12932	342.3
154.13155	47.0
155.08649	252.4
155.70981	19.1
157.06241	175.0
157.09964	731.6
157.12177	343.2
157.28606	57.8
157.36958	30.9
157.4635	14.4
159.0779	89.0
159.11537	1460.3
159.16434	19.7
159.38503	15.0
161.09612	396.0
161.13239	2482.5
161.57516	79.0
162.13774	87.3
162.2028	30.6
163.07297	260.0
163.10889	479.1
163.14676	1546.2
163.50322	34.1
163.84485	18.0
164.11298	41.6
164.15186	122.5
164.18713	10.7
165.09271	117.4
165.10674	173.5
165.1254	527.9
165.16058	291.1
166.09727	108.0
166.12819	44.1
166.65752	23.0
167.0862	285.9
167.14432	303.3
167.17184	77.5
167.59712	25.0
169.10083	538.0
169.23987	13.0
169.52971	19.8
171.07817	400.5
171.1161	747.9
171.15894	13.0
171.24883	14.2
171.59982	53.6
172.11583	70.0
173.09445	286.2
173.13144	1502.6
173.40179	15.4
173.50548	11.4
174.13855	149.2
174.33531	25.1
175.11418	327.8
175.14787	2778.9
175.21754	19.9
175.69267	17.4
175.95631	32.0
177.08769	269.6
177.12746	758.9
177.16412	958.5
177.38121	33.4
177.53444	21.9
177.66875	17.2
177.91219	16.0
178.13026	16.1
179.10535	193.3
179.14095	893.7
179.17554	148.4
180.18309	157.0
181.09972	260.2
181.1192	325.2
181.15976	41.0
181.19308	49.0
181.8533	36.7
182.10297	133.0
183.11731	327.9
183.16875	37.7
184.06888	261.4
184.12077	8.0
184.41838	72.0
185.07512	16.2
185.11328	149.6
185.13219	865.2
185.55733	44.5
185.64435	28.0
186.09892	76.3
186.12552	66.4
187.11145	101.4
187.14812	2916.1
187.26088	23.8
187.35294	23.3
187.52908	34.4
188.15121	289.0
188.21649	6.3
189.13217	61.5
189.16309	1209.6
189.20427	30.0
189.44731	12.2
190.12222	34.8
190.16586	203.2
191.14183	1749.7
191.17694	715.1
191.4015	42.0
191.55573	38.8
191.60921	21.0
191.67719	8.1
191.74324	19.1
191.78899	25.4
192.11473	26.1
192.14491	320.1
192.20097	6.1
193.10008	263.5
193.12186	174.9
193.15472	123.3
193.19609	391.3
193.24298	16.1
193.25916	10.1
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195.11244	106.0
195.13821	841.2
195.19041	17.3
195.59061	27.1
197.13365	724.8
197.18262	28.8
197.22458	33.5
197.69324	26.1
198.13647	92.7
199.07462	162.3
199.1095	194.7
199.14751	2582.9
199.20612	34.3
199.40251	56.5
199.47127	19.0
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200.4257	16.9
201.09024	84.1
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201.16344	2703.5
201.2225	12.2
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201.31314	12.0
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201.67801	40.9
201.82066	20.5
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203.03522	131.9
203.10365	207.1
203.14317	350.7
203.17984	883.2
203.25616	5.0
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204.23561	18.5
204.40802	26.1
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205.15887	295.3
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207.10577	21.9
207.13637	1057.6
207.17354	298.5
207.20868	361.2
207.26176	8.1
207.66255	15.2
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208.20914	27.0
209.12987	421.3
209.15208	419.3
209.1882	144.9
209.2243	126.0
209.64674	14.2
210.13582	129.3
210.16075	116.1
211.02179	75.0
211.06908	9.0
211.08936	65.0
211.1062	127.2
211.14566	651.5
211.20476	34.1
211.26616	10.2
211.52908	30.2
211.7112	15.4
212.05701	31.6
212.14571	15.4
213.1265	446.8
213.16316	1481.1
213.2319	17.0
214.21309	19.0
215.10083	70.7
215.14357	607.8
215.17886	1750.6
215.36305	14.0
215.56911	31.2
215.70163	75.2
215.83469	28.0
217.12166	149.9
217.15619	550.6
217.19261	310.8
217.52396	11.0
217.71402	50.8
218.19644	60.1
219.06395	72.2
219.13629	380.8
219.16943	303.8
219.20862	677.4
220.1754	141.8
220.2092	165.1
221.10973	84.0
221.15128	882.7
221.18781	590.6
221.22678	402.3
222.13397	13.8
223.14636	204.2
223.16681	240.3
223.20271	82.6
223.40466	14.1
224.1718	256.1
224.21342	19.4
224.23273	9.1
224.42065	17.1
225.16145	1271.8
225.22147	18.0
225.28458	52.4
226.15788	56.2
226.9592	72.5
227.14128	573.3
227.1799	882.5
227.22572	20.5
228.15099	90.2
228.18112	192.1
228.33325	6.0
229.15901	972.1
229.19324	873.6
229.41721	15.0
230.19742	8.2
231.17511	396.3
231.2114	2033.6
231.35098	53.5
231.7883	15.3
232.13509	53.8
232.21773	269.8
232.93887	10.5
233.15363	1092.4
233.18044	414.9
233.22652	1424.1
233.29579	24.8
233.52881	28.7
234.16116	34.6
234.48903	27.4
235.1454	22.2
235.16962	697.0
235.20758	92.5
236.17101	57.2
237.12422	329.1
237.17348	773.5
237.2207	46.1
238.06181	8.0
238.1637	87.0
239.14034	149.3
239.17731	615.0
240.11824	216.8
240.17987	10.4
241.12697	138.6
241.15886	710.8
241.19205	570.3
241.31401	60.3
242.18979	101.0
242.23285	52.8
243.13847	176.8
243.16965	132.2
243.20839	593.8
243.58774	21.3
244.23416	34.5
244.71259	14.0
245.14999	384.7
245.18259	169.7
245.22679	177.9
246.21848	36.4
247.12781	102.3
247.16571	641.5
247.20189	398.9
247.24091	550.6
247.30373	7.2
247.40665	22.9
247.57697	34.1
248.14084	50.4
248.24312	30.9
249.18379	800.9
249.2202	2125.2
250.17735	11.1
250.21585	32.8
250.81029	16.3
251.14384	272.7
251.19926	529.6
251.239	126.6
252.17935	123.2
252.19891	138.9
253.15944	406.4
253.19229	845.4
253.25362	11.5
255.17287	269.8
255.21037	2079.5
255.36337	27.8
256.17255	80.8
256.215	100.6
256.27032	34.1
257.15503	427.4
257.224	634.1
257.28421	14.0
257.31204	7.0
257.44037	32.4
259.07239	40.3
259.16949	812.6
259.20044	322.8
259.23624	446.2
259.29977	11.7
259.40259	50.3
259.44739	26.3
259.47571	25.2
259.77237	13.0
259.79761	15.1
261.18378	494.8
261.21609	263.4
261.2561	1246.3
261.50717	40.0
261.8172	65.1
261.86804	38.3
262.21683	51.5
262.64606	51.8
263.15744	175.8
263.19882	510.2
263.56381	8.0
264.11188	65.1
264.2048	53.2
265.15875	101.1
265.21646	839.4
265.33871	49.3
265.52811	25.7
265.80914	18.6
266.16745	100.0
267.16666	32.1
267.21088	409.6
267.69043	120.2
268.6181	25.0
269.15323	211.6
269.18771	423.4
269.22443	2178.9
270.19119	169.0
270.22858	149.7
270.94141	76.1
271.20517	484.9
271.24219	2402.8
271.63574	29.0
271.66455	19.0
271.91592	60.7
272.19846	31.3
272.25067	232.4
272.34134	6.0
273.18503	444.3
273.22217	1505.8
273.24976	822.7
274.16418	95.2
274.18448	105.8
274.22192	60.2
275.16653	24.0
275.19797	307.9
275.23663	212.9
275.26797	410.8
275.40875	23.0
276.16891	84.0
276.27942	165.6
276.53574	20.0
277.21518	1048.8
277.34549	23.1
277.95123	45.8
278.21835	84.8
279.16934	291.1
279.22855	1009.1
279.79071	66.1
280.11517	128.0
280.17889	29.0
280.2272	19.6
281.1489	149.2
281.19086	141.6
281.22418	426.8
281.96967	32.0
282.18558	127.2
283.16428	235.5
283.20218	215.1
283.24142	875.4
283.72333	21.0
283.81119	60.4
284.17078	138.5
284.64868	54.2
285.06042	29.3
285.17953	111.9
285.21643	730.5
285.25623	718.7
286.25583	287.0
287.0488	76.7
287.15674	124.9
287.19992	422.9
287.23526	2203.7
288.05682	14.0
288.23557	110.6
289.19696	340.5
289.21649	331.5
289.2468	136.5
290.20349	16.7
290.25067	40.4
291.15326	74.0
291.22913	963.8
291.56744	53.7
291.7634	30.0
291.89273	97.1
292.23486	81.0
293.18295	195.7
293.23563	648.5
294.20312	111.7
295.23883	449.9
295.57172	31.4
297.18808	33.1
297.22433	449.1
297.2569	1007.6
298.22467	291.0
298.29797	12.0
298.47025	12.8
299.19308	25.2
299.23523	2013.4
299.2702	663.5
299.33112	19.8
299.59671	30.0
299.6951	50.1
299.73987	18.6
299.95798	11.1
300.28226	133.7
300.32034	13.1
301.17706	104.8
301.21506	577.2
301.25287	911.6
301.32068	12.0
301.59909	80.8
301.82797	11.1
302.22034	146.5
303.2308	1047.3
304.07358	19.1
304.19128	22.1
304.24136	10.3
305.17273	84.0
305.2457	1723.6
305.4472	32.5
306.25397	384.4
306.30667	22.0
306.53445	28.1
306.89502	109.1
307.20184	734.8
307.23984	530.3
308.21033	98.7
308.24161	53.0
308.25992	29.0
309.22781	132.2
309.25659	464.0
309.37469	23.3
311.20523	347.1
311.2348	1549.5
311.267	528.7
311.43689	47.1
311.9483	38.1
312.08173	53.1
312.17276	15.6
312.2291	32.6
312.50702	20.5
313.21063	235.4
313.25024	584.2
313.36716	36.6
314.26871	134.0
314.30344	22.1
315.22919	320.0
315.26682	598.7
315.62097	22.4
316.04739	11.0
316.23911	108.0
316.25891	138.7
316.39371	40.0
317.24292	630.6
317.92184	22.7
317.95132	24.2
318.25522	25.0
318.36694	23.8
319.1832	353.1
319.22861	359.9
319.2623	1234.1
319.49719	24.1
319.51602	18.6
320.26318	95.7
321.00595	81.8
321.22202	221.5
321.2605	514.3
321.33353	13.0
322.97519	34.2
323.23935	437.2
324.19806	35.4
325.15591	151.4
325.21555	2362.7
325.25052	1404.1
325.66177	13.0
325.72455	12.4
325.7814	39.6
325.97968	59.6
326.03842	45.0
326.23044	168.1
326.25613	274.4
326.62265	17.2
326.65591	31.1
326.84378	59.6
327.16998	68.4
327.2309	1965.5
327.26511	638.3
327.30222	58.1
327.38986	29.0
327.87518	119.7
327.91861	17.2
328.06348	17.3
328.23663	146.3
328.26968	207.5
328.2912	92.4
329.24765	2529.2
329.28107	1054.6
329.54083	9.1
329.62744	44.6
329.65894	46.0
329.72214	24.0
329.7543	16.2
329.85507	47.2
330.09616	42.9
330.24866	98.6
330.29648	49.1
331.25836	924.3
331.32822	20.0
331.77136	18.0
331.94504	62.0
332.26788	134.2
333.19577	52.8
333.24442	284.0
333.27792	767.2
333.8511	10.7
334.04276	22.2
334.24194	148.6
334.27917	356.6
334.46237	25.7
335.23825	107.4
335.26505	115.7
336.18265	111.7
337.186	34.2
337.24753	313.9
337.31421	8.6
338.67966	38.1
339.15958	38.1
339.23489	219.8
339.2663	1526.4
339.35312	6.3
339.69931	40.8
339.78128	106.2
340.23444	103.7
340.26944	200.7
340.3031	116.1
341.24667	2950.4
341.32333	66.6
341.63574	24.3
341.7782	8.4
341.99518	10.6
342.2486	96.0
342.28568	53.0
342.44653	19.2
342.6004	27.1
342.66769	12.4
343.22705	314.9
343.26334	1891.0
343.33527	15.2
343.50919	18.1
344.26151	299.9
344.32831	8.3
344.60632	58.5
345.2464	469.5
345.30978	12.0
345.45938	66.4
346.0788	28.1
346.24667	90.2
347.19159	66.9
347.25555	226.9
347.29089	277.3
347.33948	22.1
348.2287	22.1
348.28876	27.3
349.25168	517.0
349.30923	178.7
349.48718	22.1
349.51758	67.9
349.56387	38.1
350.24814	175.9
350.30356	35.1
351.2666	106.2
351.3035	213.1
352.30356	42.0
353.06305	14.9
353.24506	211.0
353.28104	310.2
353.47922	16.1
353.72241	35.1
354.03632	40.4
354.2887	97.7
355.25964	321.2
355.29272	201.7
355.72006	9.0
355.91684	41.2
356.30524	157.9
357.24335	357.6
357.27771	2017.9
357.52621	74.0
357.65103	52.4
357.92841	42.7
357.96255	42.8
358.24536	207.3
358.27084	143.2
359.2558	271.8
359.29276	127.4
359.33609	125.4
359.62027	40.0
360.13654	111.1
361.23892	186.2
361.2724	110.9
361.30316	137.2
361.67542	6.1
361.85904	16.2
362.21582	33.5
362.30988	131.0
363.25262	801.8
363.31601	101.0
363.33548	58.1
363.7934	27.8
365.09613	152.5
365.27414	111.0
366.23834	13.2
366.31821	10.0
367.26202	1801.5
367.33264	888.9
367.73737	34.2
367.88733	27.4
368.03076	14.1
368.17087	27.3
368.33771	12.1
369.15256	47.7
369.2796	303.3
369.31104	191.1
370.35947	128.3
371.1864	37.2
371.25751	531.6
371.28473	629.1
371.32602	234.5
371.39453	14.3
373.27249	136.0
373.82523	46.4
374.26682	93.6
375.24646	406.1
375.28494	184.2
375.32666	344.9
375.42606	35.8
375.68887	8.0
375.78323	8.2
375.83719	23.0
376.00577	9.1
376.08344	12.5
376.32455	243.2
377.27081	215.3
377.32767	596.9
377.76779	33.0
378.28174	36.3
378.31918	80.0
379.24844	262.4
379.2977	391.4
379.71558	12.1
381.27695	1188.7
381.34512	81.0
381.41275	21.0
382.23804	26.4
382.28073	217.2
382.46634	42.5
383.29648	35.0
383.32602	241.7
384.33426	117.0
384.38705	7.2
385.27817	241.5
385.34689	3275.6
385.5329	41.0
385.68311	30.4
385.74463	32.0
386.18182	10.0
386.34583	135.0
387.34598	181.8
387.96066	16.0
389.0509	26.3
389.25266	86.1
389.27621	160.5
389.3461	193.0
389.67496	18.0
390.26578	128.5
391.27997	166.4
391.34998	259.0
391.66827	25.4
392.09601	7.2
392.16647	14.3
392.30859	30.2
392.36813	36.0
393.31567	217.8
394.09329	20.1
394.31802	44.8
395.22412	11.6
395.29315	226.0
395.33078	2892.5
395.43503	14.0
395.49567	66.8
395.78778	16.2
395.93271	38.0
395.97458	22.1
396.3335	151.9
396.84698	30.2
397.30554	164.3
397.3598	16.0
397.60593	10.1
398.28232	27.0
399.30286	87.1
399.35938	240.0
399.43521	12.0
399.76889	9.0
400.32205	46.6
400.68024	19.1
401.32336	147.5
401.34415	156.3
401.4371	31.6
401.47418	32.3
402.13989	23.8
402.27567	30.2
403.28165	358.0
403.35651	19179.3
403.58994	70.5
403.63724	34.1
403.71378	21.5
403.79871	84.6
403.91785	44.2
404.02161	71.0
404.0914	13.0
404.14142	56.1
404.21899	44.5
404.36157	1344.1
404.5332	28.9
404.66006	26.5
404.79776	54.2
404.95187	48.2
405.04895	12.3
405.74988	26.0
406.11478	41.1
406.30347	26.0
406.35309	162.1
406.45065	6.0
409.29156	145.4
409.34579	2064.8
409.43488	21.4
409.65393	17.2
409.75104	17.5
410.23145	61.5
410.34613	162.6
410.62753	93.6
410.83728	54.1
411.04367	101.0
411.32883	480.2
411.72955	12.5
412.31918	88.7
413.34067	9047.9
413.51801	35.6
413.61914	30.1
413.70401	9.1
413.74734	38.2
413.78943	29.6
413.88794	21.0
413.98676	27.5
414.3425	519.0
414.44803	30.6
414.76559	21.3
415.29001	60.0
415.6586	31.1
417.29678	38.5
417.63672	18.6
418.2178	114.5
419.33047	2534.2
419.53287	18.1
419.87433	31.2
420.13693	12.1
420.18765	52.1
420.22333	52.3
420.33667	394.2
421.2926	76.0
423.12381	40.0
425.79395	13.1
427.35666	4713.0
427.71332	49.4
427.79233	23.1
427.87021	17.1
427.92993	11.9
428.03049	33.3
428.09369	37.5
428.19846	32.2
428.30774	76.2
428.35788	297.3
429.3688	452.1
429.51547	60.8
429.93707	18.1
430.38174	79.2
431.35031	3674.7
431.81656	16.3
432.22894	150.3
432.35266	124.8
432.42892	13.0
432.81229	35.8
437.27042	259.6
437.34076	17033.9
437.49207	52.7
437.55698	38.2
437.60834	37.6
437.65128	12.0
437.69611	50.5
437.77496	18.0
437.81332	53.7
437.88351	97.3
437.96548	29.1
438.02243	48.1
438.07477	96.0
438.34479	1544.8
438.56729	50.5
438.60532	31.4
438.75116	47.8
438.88892	30.1
438.99933	42.7
439.13699	45.8
442.28226	17.5
443.10501	94.8
445.28674	16.2
445.3681	487.6
446.36826	123.7
447.24918	28.1
447.33859	44.8
447.37451	137.9
448.28946	132.5
448.9487	40.3
450.92557	39.0
455.06244	25.4
455.35248	10731.1
455.50833	11.2
455.61954	23.2
455.65057	64.2
455.79736	39.1
456.00333	36.1
456.09314	40.8
456.23584	19.0
456.28043	21.1
456.35486	1030.0
456.4368	24.0
456.8595	14.1
457.26147	29.5
457.28503	5.0
458.18402	36.0
459.27704	164.0
459.34634	169.1
459.77844	36.1
461.36063	23.7
463.36832	48.9
464.98465	66.3
471.48749	70.0
473.09506	103.0
473.30582	215.5
473.36264	18919.9
473.49515	42.3
473.54053	30.5
473.60788	87.7
473.70663	105.0
473.82751	72.2
473.86694	23.0
473.90384	5.1
473.93671	43.4
474.01559	13.8
474.05585	71.9
474.10071	55.2
474.26794	42.1
474.32257	110.5
474.3653	2408.3
474.48694	15.0
474.51953	72.4
474.65662	37.6
474.73767	62.2
474.8056	130.6
474.94205	26.3
475.19168	46.1
475.50739	5.1
477.33179	57.0
477.65897	10.5
490.68121	19.5
491.08276	40.5
491.24164	126.9
491.36899	15986.3
491.48764	67.5
491.51422	44.3
491.58365	28.5
491.62686	15.6
491.69287	44.7
491.75323	16.5
491.77667	22.6
491.8924	139.1
491.95566	21.2
492.03082	38.4
492.08902	70.3
492.14038	40.1
492.21286	363.9
492.2915	12.3
492.32916	80.5
492.37027	1013.0
492.47382	8.0
492.50928	25.0
492.85486	42.7
492.9584	11.8
493.00092	72.6
493.07281	28.0
493.35855	31.0
493.39731	44.2
495.67853	37.1
502.19565	9.0
557.65741	43.2
577.29449	42.2
605.46222	22.8
619.63367	130.5
657.15125	26.1
693.40723	107.4
737.24286	55.5
772.70001	15.0
781.37311	49.1
781.4986	29.6
804.75177	8.0
809.73517	14.3
820.72614	24.9
827.66162	23.1
854.0304	61.0
910.54865	15.1
944.67023	33.2
951.16028	75.7
964.50427	52.0
966.5564	11.4
969.61279	56.0
985.15527	16.2
1005.49567	79.0
1005.55579	12.2
1024.54541	27.8
1033.63245	57.0
1066.55078	19.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TQ
PEPMASS=491.372299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 112.088; sirius atomic difference: 7C, 12H, 1O; buddy atomic difference: 7C, 12H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TQ
SCANS=1566
ADDUCT=[M+H]+
EXACTMASS=490.364999194336
FORMULA=N/A
SPLASH=splash10-0kil-3655900000-f4388ce72b508018bae9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
25.30253	91.8
37.74695	41.4
43.05468	493.2
46.06578	54.2
46.08026	10.2
55.0555	255.5
55.0791	17.0
57.07025	486.7
58.07222	219.3
58.10265	15.0
59.04919	276.8
59.07956	12.0
67.0547	712.9
67.09111	5.2
69.06973	820.7
71.04805	84.3
71.06778	11.0
71.08543	419.2
72.0431	190.2
73.04732	57.1
77.0377	161.5
79.05311	132.0
81.0705	876.2
81.10593	13.4
83.08501	896.2
85.10074	908.7
85.13579	24.2
85.15253	74.5
86.10334	28.3
86.96801	18.6
89.0236	68.5
93.06895	366.9
93.10696	9.0
95.08589	767.0
97.09988	337.8
97.14009	13.0
97.37655	28.1
99.07939	93.0
100.11015	50.0
105.07001	125.3
107.08702	541.7
107.12514	26.0
109.0667	140.4
109.10066	626.5
109.20474	11.0
111.11628	309.3
112.11774	131.6
115.03578	88.3
115.44999	53.8
117.06866	314.7
119.08451	423.3
119.13086	17.0
120.08602	136.4
121.09946	375.8
121.13574	11.1
123.07767	173.0
123.11656	854.8
123.15349	21.1
123.16894	8.1
123.48161	39.1
123.57837	25.1
124.00011	26.2
125.05672	394.1
125.09856	103.0
125.13138	247.5
125.42171	7.3
125.47991	11.0
126.94678	62.3
127.10959	39.1
128.24904	23.4
131.08357	534.7
133.10097	470.9
133.15898	6.0
135.08003	51.7
135.09125	24.5
135.11685	120.3
137.09502	81.9
137.13136	556.3
138.13249	98.1
139.1114	232.0
139.16022	7.0
141.07025	40.7
141.08392	90.2
143.08549	176.0
143.10799	162.7
145.05908	38.2
145.1006	218.2
147.1181	453.5
147.15662	16.0
149.13142	551.1
151.10786	80.1
151.14661	175.1
151.18298	6.0
153.12529	197.3
153.17734	10.3
157.10648	53.3
159.07829	313.7
159.12373	10.6
159.46935	76.7
160.94928	19.6
161.13347	230.0
163.3127	63.7
163.63562	10.7
164.14911	40.2
165.08247	114.1
165.13025	83.4
165.16747	28.8
165.93941	68.0
167.1057	91.4
167.13904	44.8
169.10022	41.9
169.12321	109.0
169.15877	10.0
171.11293	142.7
172.11346	179.0
172.67328	10.2
173.13252	102.6
174.13264	110.3
174.19379	5.1
175.14786	964.6
177.13094	21.7
177.16092	247.9
177.96429	72.2
179.14343	40.4
179.59589	34.0
181.12247	17.2
183.11456	121.6
183.13696	118.4
185.09183	172.4
185.13297	265.1
185.15805	59.0
186.1335	120.5
187.10869	49.1
187.14902	151.0
188.011	29.1
188.0704	62.0
189.13277	31.7
189.16374	349.3
189.96983	189.8
190.01045	106.4
190.05258	17.0
190.94165	157.0
190.97136	15.1
191.14423	383.4
191.1803	387.1
191.24716	12.6
191.27325	6.4
191.32028	32.0
192.93054	71.3
193.15764	74.0
193.97145	206.9
195.13489	41.2
195.16833	94.0
197.12625	18.0
199.10966	194.3
199.14641	168.9
199.17734	8.0
201.12671	356.3
201.16235	623.0
201.20953	5.0
201.39157	15.1
203.08334	48.6
203.17572	113.8
203.9549	270.7
204.05554	27.3
205.15623	105.7
205.19078	79.2
207.20576	105.5
207.98264	46.8
209.14932	33.4
211.14636	97.8
211.1666	68.7
211.92447	14.3
213.16133	159.2
213.49529	9.1
214.16406	116.2
214.48364	15.1
215.18036	393.6
217.15034	71.0
218.00609	126.2
219.17094	41.4
219.20934	106.5
221.11166	95.8
221.15652	64.0
221.22375	34.2
222.15347	95.9
223.14439	26.0
225.16518	160.9
227.17693	250.2
227.47371	41.5
229.15939	53.6
231.17047	24.2
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232.01675	103.3
233.01901	40.0
233.15367	360.7
233.19063	56.4
233.65152	11.6
235.14313	51.4
235.16795	93.5
235.20039	12.2
236.12697	60.6
237.16507	112.3
238.13228	55.1
238.17119	169.8
241.1557	86.5
241.19556	44.2
242.01169	18.3
242.15707	127.3
243.17731	141.3
243.20816	35.1
244.17413	31.4
245.14755	32.3
245.2244	64.3
245.60738	47.8
245.74809	30.1
247.03648	80.0
247.16821	94.4
247.24059	265.5
247.3484	15.8
249.18336	49.0
249.21927	574.1
249.28789	5.0
249.72183	42.2
250.13557	51.7
251.20319	383.0
251.25641	16.3
253.15204	98.1
253.19189	121.4
253.61131	99.1
253.64992	5.0
255.14194	55.0
255.17563	149.5
255.2108	283.1
255.7589	12.1
257.18808	359.2
257.22748	341.2
257.87701	30.5
259.20233	135.2
259.2355	68.4
260.04483	43.2
261.15131	59.0
261.17993	220.8
261.21606	113.1
261.258	351.0
261.87369	18.1
262.26306	15.7
263.13101	121.7
263.19778	113.0
263.75906	25.5
265.21017	12.0
267.20648	58.1
269.18829	158.3
269.22757	25.3
271.19882	172.4
271.24075	423.7
272.24536	55.5
273.2179	325.5
273.25436	76.5
277.21628	103.8
279.22296	210.2
280.23248	59.7
280.83435	60.3
281.19125	52.2
281.23087	169.7
283.24075	159.3
284.42395	77.3
284.44519	24.0
285.17935	21.1
285.21945	171.8
285.25479	146.3
286.74149	36.8
287.04065	71.4
287.19864	84.2
287.23248	290.1
289.1864	117.6
289.25409	120.1
289.28592	76.5
290.61188	49.0
291.22919	279.4
291.56897	39.1
292.23465	155.0
293.18622	62.6
293.23376	208.6
294.25333	152.1
295.20099	64.4
295.23401	135.9
295.2699	15.6
297.22037	81.2
297.26666	17.0
299.20102	109.1
299.23538	334.6
299.27261	79.1
299.78455	61.2
299.99622	11.8
301.22055	209.6
301.25397	148.4
301.38785	16.5
303.23337	101.0
305.19156	35.4
305.24426	93.8
305.31412	156.0
305.9903	48.7
306.02426	9.0
307.20251	173.7
307.24606	128.9
309.24951	62.8
311.1936	46.1
311.27029	191.0
312.23019	70.3
313.21146	143.9
313.24588	123.1
314.18106	29.1
315.22296	57.4
316.948	126.5
317.24033	132.3
318.25012	153.0
318.29904	8.1
319.22549	99.3
319.26263	137.1
319.6257	16.2
321.23569	153.0
321.2551	199.4
325.2149	124.9
325.25067	251.2
325.70941	23.3
326.22296	197.3
326.25198	117.9
326.30328	7.0
327.14658	69.1
327.16385	45.7
327.23416	608.0
327.25586	294.0
327.29285	164.4
327.56509	10.7
327.69305	14.1
329.20016	149.5
329.25226	127.3
329.28171	243.2
331.23358	81.2
331.26041	209.9
331.86102	8.1
332.22928	151.8
333.27844	411.5
333.34445	20.6
333.56738	22.1
333.94855	12.0
334.10901	7.6
335.21835	30.0
336.17877	75.6
337.24606	226.7
337.33154	6.1
339.22424	83.3
339.27014	223.0
340.30676	74.8
341.24518	489.5
342.17746	32.4
342.2872	41.5
342.83398	68.2
343.22882	161.4
343.26114	429.7
345.1442	22.6
345.23965	38.1
345.27365	115.5
346.23184	22.1
348.30045	198.5
349.23499	114.9
351.29886	85.8
352.94373	9.8
353.24622	63.0
353.27225	24.0
353.82214	79.1
355.25543	54.0
356.14807	124.1
356.25928	33.1
357.27792	178.0
357.31448	23.1
358.27728	61.0
359.25726	58.8
359.32135	43.0
361.14252	91.0
361.23303	170.2
361.30133	163.0
361.40405	7.0
363.25833	128.2
364.65073	11.0
367.23456	35.1
367.25992	69.7
367.3345	261.9
367.87189	24.1
368.34091	99.3
369.32071	23.2
369.3475	21.3
370.77185	39.2
371.25464	12.0
371.28729	98.2
371.32834	12.0
373.28116	29.2
374.30963	43.3
375.24637	212.5
375.30447	81.4
375.3291	42.8
376.3212	168.0
376.39636	15.6
377.07321	49.0
377.28104	38.1
377.31689	162.0
377.37024	18.1
378.27707	22.5
378.9122	15.3
379.29437	457.3
379.37991	14.2
380.28162	57.1
380.90714	51.8
381.99869	27.9
383.31894	116.3
385.09604	46.6
385.2699	131.3
385.34418	530.2
385.55585	17.1
386.17279	61.5
387.70178	30.6
389.26578	54.4
389.34048	158.0
389.37918	20.7
391.27661	121.9
391.32883	52.4
391.3541	138.5
392.08356	126.0
392.90948	24.9
393.31387	144.0
394.31863	99.2
395.28757	126.5
395.328	606.9
395.40179	12.0
395.74762	26.2
396.93555	55.0
399.12936	99.5
399.20773	49.0
399.74243	5.0
400.1611	11.2
401.31766	90.4
401.5061	31.9
402.31912	50.2
403.11609	182.1
403.17404	11.9
403.35559	2708.5
403.4422	24.6
403.88312	14.1
403.96695	10.2
404.06485	32.0
404.09204	20.1
404.29553	40.3
404.35855	332.8
404.54031	21.1
405.23227	45.4
405.2941	114.7
409.33951	93.7
410.08517	28.3
411.08875	63.9
411.31958	165.7
412.32977	37.6
412.99402	78.4
413.33978	1197.5
413.82254	37.6
414.1427	11.4
414.34341	119.9
415.07928	27.4
417.21426	32.0
417.3389	97.8
418.21924	227.4
419.32828	711.0
420.33636	126.7
423.82596	89.3
427.3558	1225.7
427.43347	19.0
427.82043	399.8
428.20337	79.0
428.25992	72.5
428.35544	75.4
428.59937	17.8
429.3363	55.0
429.37537	135.8
431.35239	729.1
431.74701	126.3
432.34476	85.9
433.19107	28.0
434.18259	72.3
434.66809	63.3
437.33856	2409.8
437.5849	20.9
438.34579	279.9
438.57019	9.0
439.02039	29.4
445.36911	58.0
445.65036	84.9
447.34402	78.3
449.17868	21.4
449.96353	183.1
451.24463	80.0
455.3493	2243.8
456.05362	163.2
456.34415	120.1
456.97308	21.2
457.73477	19.9
459.10175	46.0
459.25906	47.3
459.87064	67.0
460.33942	30.6
472.45837	59.1
473.36035	2856.6
473.68286	38.4
473.86029	47.5
474.36804	463.0
474.51889	26.1
474.79922	8.1
475.16373	8.4
485.84256	32.1
491.18445	36.0
491.22479	79.9
491.36807	3022.2
491.62387	48.1
491.75616	71.7
492.05576	19.1
492.20697	34.7
492.3031	62.4
492.36975	200.4
553.19751	27.2
640.82507	24.2
643.97357	16.0
653.13965	32.0
807.13477	11.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TR
PEPMASS=493.296575
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 114.0123; sirius atomic difference: 8C, 2H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TR
SCANS=1567
ADDUCT=[M+H]+
EXACTMASS=492.2892749
FORMULA=N/A
SPLASH=splash10-0002-0975200000-1b33d7dabb7f528c8b0f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08652	3067.0
95.40039	74.0
95.9119	76.0
96.09109	193.0
97.06864	151.0
97.10224	373.0
99.08566	85.0
103.05973	121.0
104.26014	67.0
105.07127	4233.0
106.03586	77.0
106.07611	326.0
106.89009	66.0
107.08663	7116.0
108.08588	574.0
109.10172	3792.0
110.10215	171.0
111.07917	303.0
111.11913	160.0
113.0965	88.0
115.05869	321.0
115.07492	145.0
116.06314	69.0
117.07115	900.0
118.07854	67.0
119.06234	346.0
119.08556	3866.0
120.08952	248.0
121.10229	4311.0
121.13732	69.0
122.10316	300.0
123.08745	480.0
123.11737	6112.0
124.1211	266.0
125.09597	551.0
125.12334	100.0
127.05399	90.0
127.11282	281.0
128.05025	116.0
128.06615	124.0
128.88684	79.0
129.06978	302.0
130.08186	109.0
130.84947	77.0
131.08525	2236.0
131.91896	72.0
132.07047	82.0
132.0876	283.0
133.05008	74.0
133.10091	5375.0
134.06195	73.0
134.10562	356.0
135.08107	343.0
135.11707	3892.0
135.79193	81.0
136.12166	341.0
137.06308	67.0
137.09883	380.0
137.13377	706.0
139.06216	70.0
139.11435	245.0
140.1158	147.0
141.06979	194.0
141.13837	67.0
142.07343	181.0
143.08807	2378.0
144.09122	285.0
144.47688	70.0
145.10184	11289.0
146.10413	425.0
146.52435	86.0
147.11729	11669.0
147.18767	79.0
148.12138	1121.0
149.13318	3631.0
150.13338	108.0
151.04764	87.0
151.11163	367.0
151.14763	342.0
153.07414	91.0
153.11955	77.0
155.00626	107.0
155.08778	456.0
156.09351	200.0
156.86516	72.0
157.06847	266.0
157.10167	4239.0
158.10818	330.0
159.04924	72.0
159.11702	10399.0
160.11813	798.0
161.13278	8874.0
162.1001	75.0
162.13754	884.0
163.12329	514.0
163.14928	2010.0
163.73451	68.0
164.15514	163.0
165.13043	557.0
165.16762	168.0
167.08339	112.0
167.14719	101.0
169.04321	69.0
169.10117	1561.0
170.1109	157.0
171.11739	3883.0
172.08719	70.0
172.12263	454.0
173.07513	192.0
173.13312	9070.0
174.07704	89.0
174.13817	1100.0
175.06969	114.0
175.11879	752.0
175.14815	3155.0
176.12053	98.0
176.15125	302.0
177.12611	801.0
177.16743	853.0
178.13481	74.0
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179.12573	93.0
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181.10049	207.0
181.15027	114.0
182.10948	272.0
183.06821	108.0
183.11615	1215.0
184.123	399.0
185.01797	112.0
185.1324	4503.0
186.13245	588.0
187.14777	6351.0
188.15312	860.0
189.16554	1387.0
190.166	244.0
191.14531	118.0
191.18005	305.0
191.36604	66.0
193.12622	76.0
193.15556	375.0
193.20251	140.0
194.15613	160.0
195.039	95.0
195.11661	543.0
196.09273	115.0
196.12543	161.0
197.13133	2718.0
198.13603	502.0
199.05873	108.0
199.10109	406.0
199.14893	8202.0
200.11739	139.0
200.15004	839.0
201.1637	5248.0
201.69415	67.0
202.14177	122.0
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203.14394	269.0
203.17937	420.0
204.13469	79.0
204.17749	87.0
205.16245	456.0
207.12022	115.0
207.17229	79.0
209.1351	508.0
210.14226	89.0
211.14868	2904.0
212.15741	399.0
213.16486	10329.0
214.13641	287.0
214.1662	1099.0
215.17969	5363.0
216.18634	524.0
216.52905	75.0
217.15964	2029.0
217.19272	705.0
218.15779	215.0
219.13499	92.0
219.17747	654.0
219.21304	133.0
220.1709	67.0
221.04721	86.0
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221.13602	83.0
221.18785	145.0
223.07056	213.0
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224.15697	161.0
224.23016	68.0
225.16331	2159.0
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226.98222	75.0
227.18031	6029.0
228.06181	79.0
228.12753	131.0
228.18173	520.0
229.16475	754.0
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230.17348	136.0
230.20705	125.0
231.08089	76.0
231.17346	6527.0
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233.08693	187.0
233.19019	1170.0
234.13382	125.0
234.19191	131.0
235.14641	89.0
235.17009	91.0
235.20177	190.0
237.16437	633.0
238.13882	112.0
238.17195	169.0
239.04822	89.0
239.17944	1522.0
240.18431	324.0
241.05003	499.0
241.19601	2710.0
242.19872	152.0
243.17087	647.0
243.21234	737.0
244.1819	82.0
245.08917	80.0
245.12952	102.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TS
PEPMASS=493.296552
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 114.0123); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TS
SCANS=1568
ADDUCT=[M+H]+
EXACTMASS=492.28925203
FORMULA=N/A
SPLASH=splash10-054k-0974200000-8534ef9cbfd815ffd1b4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1957.77039	70.0
1995.98303	71.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TT
PEPMASS=493.364389
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 114.0801; sirius atomic difference: 5C, 10H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TT
SCANS=1569
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EXACTMASS=492.357089075953
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62.11273	1321.8
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135.117	3167.9
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201.16402	5629.3
213.16461	1875.8
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260.29486	1982.7
277.74683	2018.1
283.24155	12904.4
288.92139	5940.4
307.24109	5824.5
325.25259	16817.0
342.27878	25529.4
345.33255	2058.2
360.28937	42175.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TU
PEPMASS=493.387482
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 114.1032; sirius atomic difference: 7C, 14H, 1O; buddy atomic difference: 7C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TU
SCANS=1570
ADDUCT=[M+H]+
EXACTMASS=492.38018169
FORMULA=N/A
SPLASH=splash10-00g0-0981300000-ebe0cb2178192e229b3d
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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491.24951	68.0
491.26834	85.0
491.37708	81.0
492.27615	197.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TV
PEPMASS=493.386078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 114.1018; sirius atomic difference: 7C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TV
SCANS=1571
ADDUCT=[M+H]+
EXACTMASS=492.37877788
FORMULA=N/A
SPLASH=splash10-0079-0982400000-7344a75aa39fbb31ade9
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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252.1747	81.0
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255.20662	468.0
256.20938	89.0
257.10092	114.0
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258.194	61.0
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274.22119	46.0
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283.12042	50.0
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357.26932	47.0
367.29703	165.0
369.27856	102.0
369.31531	61.0
370.30923	206.0
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373.32257	93.0
379.29532	59.0
381.26971	58.0
383.29617	47.0
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388.31824	221.0
389.32071	579.0
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393.34244	46.0
403.33096	263.0
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411.35785	143.0
414.24261	59.0
418.32288	50.0
419.32812	108.0
421.34326	1747.0
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425.33603	55.0
427.35919	175.0
435.32309	71.0
436.32059	73.0
437.33575	363.0
438.34021	107.0
439.35275	3221.0
440.35587	849.0
441.35706	397.0
442.37454	82.0
454.32944	58.0
455.34708	228.0
456.34937	74.0
457.3638	1090.0
458.36148	332.0
459.36441	142.0
460.37253	51.0
473.36185	117.0
474.2587	411.0
475.26154	250.0
475.37161	308.0
476.27731	50.0
476.37271	79.0
488.37344	64.0
489.37427	1444.0
490.37619	652.0
491.37708	214.0
492.27252	781.0
493.27515	287.0
494.27701	159.0
494.3866	57.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TW
PEPMASS=493.388559
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 114.1043; sirius atomic difference: 7C, 15H, -1O, 1P; buddy atomic difference: 7C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TW
SCANS=1572
ADDUCT=[M+H]+
EXACTMASS=492.381258959961
FORMULA=N/A
SPLASH=splash10-0573-2666900000-9cb4949f0cd2923fc585
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
25.22394	30.4
38.96397	139.6
43.05503	206.4
44.04692	5.0
45.03432	133.8
45.15003	69.0
55.01682	158.5
57.03277	165.5
57.06844	128.3
57.38452	15.9
59.70123	69.4
67.0539	263.2
67.25632	31.4
69.06926	435.0
71.04707	57.8
71.08601	314.9
74.09809	89.2
79.05225	165.5
81.06996	373.8
81.42297	27.4
82.07373	268.5
82.10773	8.0
83.05043	230.1
83.08451	144.0
85.06452	87.1
85.09992	24.2
86.10355	23.5
87.04221	211.4
89.05832	23.4
91.05505	51.0
94.07317	43.5
95.08485	165.5
97.06502	342.2
97.09988	811.6
97.12976	18.2
98.10337	277.6
98.14661	13.1
99.04095	12.0
99.08176	191.1
99.10817	228.0
99.52258	16.0
101.0584	24.1
104.10754	113.7
105.06689	82.0
105.33276	40.5
107.0872	196.2
109.0633	52.4
109.10074	690.6
109.35697	18.7
111.04417	79.4
111.07662	20.1
111.11353	117.4
112.1181	51.2
113.05735	125.3
113.09451	95.5
117.06816	116.5
119.08109	116.0
121.09661	104.9
122.10564	19.4
122.96022	21.1
123.0796	29.2
123.1149	491.1
123.17625	7.2
125.06217	65.9
125.09659	111.1
125.31596	21.4
127.11023	182.5
127.14601	177.6
127.55261	15.1
129.06325	78.7
131.08347	172.6
133.10103	450.7
134.09926	5.2
135.08034	111.8
135.11333	77.6
136.11626	16.1
137.13152	266.8
137.17194	15.2
137.46309	24.4
139.07545	152.7
139.11223	61.4
140.11345	184.0
140.16521	5.0
141.06956	98.4
141.12535	386.0
143.08568	86.2
145.06421	125.3
145.09821	85.2
145.76733	11.0
146.11246	120.8
147.09386	65.8
147.11719	299.9
148.11458	103.9
149.09476	159.0
149.13052	260.1
151.07483	177.6
151.10896	51.2
151.14827	127.1
151.40211	12.2
151.72604	17.4
152.07533	45.8
155.10542	176.8
156.09152	138.8
157.09688	129.9
157.11823	51.6
159.11717	10.4
161.05843	84.2
161.09795	122.1
161.13722	13.0
163.11267	165.2
163.14481	187.6
163.79347	27.3
165.09346	72.4
165.12875	231.5
166.16487	80.3
167.10442	198.8
167.14148	60.7
169.12245	85.6
169.29875	42.5
171.11359	45.5
173.13504	238.0
173.18954	11.0
175.11067	31.8
175.15123	179.3
175.19955	9.0
177.08958	173.3
177.12834	146.5
177.16092	310.1
179.10597	189.7
179.14284	202.3
179.17851	179.2
180.10834	35.7
181.08632	183.6
181.13185	11.0
181.15527	33.0
181.29483	78.6
183.11607	138.2
183.13605	94.2
183.17262	16.6
184.07118	678.6
184.12608	121.8
185.00977	126.1
185.09552	206.8
185.13289	282.2
187.11008	24.0
187.14761	317.0
189.08572	54.0
189.16177	378.1
191.10924	154.2
191.1311	101.0
191.15469	16.2
191.1803	42.6
193.15538	95.0
193.19055	35.1
194.12976	50.1
194.76958	28.1
195.13885	127.2
195.17503	249.3
195.21307	13.0
197.13066	46.4
197.15317	85.4
199.05794	199.2
199.11986	8.1
199.14348	234.5
201.12492	59.0
201.16139	150.8
202.12895	174.5
202.16553	284.2
202.2197	13.6
203.04628	221.8
203.10255	23.6
203.14	196.7
203.1794	446.5
203.23654	6.1
205.12088	134.3
205.15927	132.1
205.19008	77.5
206.15717	80.1
207.02942	83.2
207.13715	323.0
207.17653	124.2
207.47731	20.8
207.7077	6.0
209.01315	96.3
209.15202	325.3
209.17906	137.0
210.11533	16.0
210.95798	15.0
211.09581	152.0
211.13211	124.2
211.16913	150.0
213.15903	169.7
213.20656	8.0
215.14107	311.1
215.17484	149.0
217.12117	203.1
217.15492	54.5
217.19415	72.4
217.58617	17.3
217.8533	11.8
219.13974	129.0
219.1749	102.7
221.12389	25.1
221.15392	437.7
221.183	90.0
221.59599	7.6
223.14676	168.8
223.1658	134.0
225.16696	265.4
226.1763	129.9
226.21193	8.0
226.93813	99.1
227.12469	130.9
227.18111	33.6
229.15402	141.1
229.192	172.6
229.21883	40.5
229.23819	13.0
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231.17238	76.4
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233.15967	100.0
233.19881	28.4
233.22408	167.2
233.2692	7.3
234.22319	48.2
235.1691	191.4
235.20297	127.2
235.24231	53.4
235.50449	26.4
235.616	28.4
237.10765	36.0
237.15808	90.3
238.06177	29.1
239.16808	204.2
241.12785	17.2
241.15442	128.1
241.19293	123.1
241.21375	202.2
241.24973	10.0
243.13789	52.4
243.17102	105.8
243.63777	37.6
245.14258	45.5
245.18869	515.0
245.2097	280.1
245.27327	10.1
247.20396	111.3
247.23346	155.8
249.14986	32.3
249.18285	362.7
250.23322	76.3
251.07492	79.1
251.20207	121.1
254.19356	133.7
255.17987	9.3
255.20839	237.1
255.26892	10.1
256.21408	68.1
257.18866	203.3
257.22284	139.2
259.16937	129.3
259.20459	178.4
261.18881	118.6
263.19455	72.9
263.33319	22.1
264.17441	83.0
265.0752	131.5
265.11868	9.0
265.21149	265.9
266.21829	19.1
267.17288	41.2
267.2095	111.0
269.07733	63.3
271.16913	156.9
271.20602	177.0
271.23587	244.7
273.1817	81.6
273.22198	292.7
275.20483	263.6
275.22684	207.0
275.27686	104.5
275.43796	20.1
276.2012	207.2
276.27505	5.0
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277.21075	86.4
279.08984	43.8
279.12051	11.0
279.23022	221.2
281.2233	225.7
281.23965	116.1
281.27451	9.1
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283.24091	154.5
284.20172	55.6
285.21384	23.3
285.26031	45.5
287.23434	56.8
289.21509	448.3
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297.25006	49.3
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300.24716	6.0
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301.62866	30.0
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333.24222	35.3
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335.21567	31.9
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337.23196	162.2
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347.29388	172.1
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349.30591	159.0
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357.27844	90.2
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358.27588	107.3
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361.27063	162.4
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362.26526	176.1
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368.31824	11.2
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370.5585	30.2
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373.27301	23.3
373.31268	114.2
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375.31253	80.6
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377.33044	95.2
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387.28506	221.6
389.31519	36.9
389.33279	9.1
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391.4108	81.5
391.54156	68.8
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393.34851	111.3
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395.40961	25.5
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419.25931	50.4
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429.31796	36.8
429.37064	1412.4
429.66888	38.5
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430.37524	216.5
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441.3208	42.8
442.19278	78.6
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445.3638	13.0
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461.25128	61.4
461.32913	80.9
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473.35413	48.2
475.30981	89.1
475.37659	2839.2
475.47778	106.1
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479.20987	20.2
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493.27908	268.5
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563.31787	23.8
574.48297	74.9
783.03894	49.0
858.44763	38.6
997.87921	56.2
1044.651	85.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TX
PEPMASS=493.38887
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 114.1046; sirius atomic difference: 7C, 14H, 1O; buddy atomic difference: 7C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TX
SCANS=1573
ADDUCT=[M+H]+
EXACTMASS=492.381570239258
FORMULA=N/A
SPLASH=splash10-055f-3878900000-ce32dd9ad5d9b2f24aa9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96181	137.8
44.05063	449.5
44.09318	8.0
49.78975	11.3
55.01775	120.8
55.05596	162.2
55.26725	35.0
57.03404	139.3
57.06897	134.0
60.0794	116.7
65.34039	25.2
67.0559	82.8
69.03327	41.9
69.06967	558.7
71.04719	165.0
71.08572	666.0
71.12337	5.2
72.09121	47.2
73.09244	50.8
79.05408	289.0
81.07052	1473.1
81.12022	8.7
81.22765	83.3
82.93587	52.8
83.08537	487.4
83.13474	5.3
85.02645	116.7
85.0454	12.0
85.10055	306.3
85.27381	47.8
86.09731	27.2
91.05232	104.8
93.07051	387.1
93.11623	17.8
93.13415	7.2
95.08552	1291.9
95.26576	39.2
95.30408	12.7
97.10098	622.0
97.13665	8.1
98.06796	174.1
98.08843	13.0
99.0798	972.2
99.12431	10.1
99.2045	88.6
99.22472	34.9
101.11526	255.9
104.04472	29.0
104.10374	80.3
105.06955	471.2
107.08516	230.9
109.10004	437.5
110.2976	18.4
111.04457	139.9
111.08394	112.7
111.11725	17.1
111.27269	33.2
113.09519	282.0
113.41275	41.3
115.05236	72.1
115.07375	329.6
119.05112	35.0
119.08517	760.7
119.12244	17.6
121.0648	54.8
121.10029	418.2
121.22757	29.2
123.08031	44.2
123.11695	588.1
123.15924	16.9
125.09588	252.1
127.11007	516.1
131.08559	502.1
133.1011	665.1
133.14488	7.4
133.47615	11.0
135.0761	120.0
135.11629	723.1
135.56543	8.1
137.09734	89.2
137.13104	343.5
139.07254	140.7
139.1107	178.3
139.14661	89.2
140.11449	141.5
141.08569	90.4
141.12733	680.7
141.35532	16.0
141.47952	32.3
143.10143	61.0
143.13461	27.2
145.06381	115.2
145.10005	439.2
147.07938	329.9
147.11615	826.8
148.08784	133.5
148.99362	114.1
149.09456	288.0
149.13078	236.9
151.11053	436.2
151.14128	83.9
153.0874	28.6
153.12807	56.7
155.10556	15.8
155.14401	181.5
156.07645	61.6
157.0876	35.8
157.10172	109.3
159.11833	221.2
161.0966	397.4
161.13118	292.0
161.65092	57.5
163.10365	28.1
163.14479	222.5
163.18808	7.1
163.35709	25.6
163.68556	58.4
163.73633	31.6
164.15358	58.1
165.12294	312.2
165.16176	132.5
167.13428	27.2
169.0981	224.3
169.12018	147.8
170.95027	10.0
171.09708	87.0
171.11818	49.2
171.73911	21.6
173.09576	95.3
173.13155	73.3
173.3022	9.0
174.13664	166.9
175.14345	245.3
176.14896	95.1
177.12622	149.0
177.16269	109.5
178.1326	65.3
179.03198	63.1
179.10565	133.0
179.14529	310.6
179.17981	125.0
179.21127	8.6
179.70773	17.2
181.02544	82.0
181.12318	67.1
181.1601	83.9
181.45081	44.2
183.11333	188.1
183.17482	5.2
184.07108	323.1
184.12167	40.0
185.13152	381.0
185.17043	12.0
187.00211	76.3
187.11087	34.3
187.14769	232.9
187.36545	10.9
189.03358	67.3
189.12943	254.7
189.16179	605.9
189.42508	8.0
190.16333	87.7
190.93092	30.5
191.10443	122.0
191.14418	111.2
191.1723	126.7
191.259	15.1
191.49837	13.0
193.12131	112.8
193.15744	192.4
193.21619	5.2
195.10234	70.3
195.13548	313.3
195.17653	67.0
197.12975	54.4
198.13367	103.6
199.14586	286.0
201.16522	199.1
202.04414	55.6
202.16759	32.0
203.1389	179.2
203.17679	444.1
203.24445	6.5
205.03252	255.3
205.06912	92.0
205.1181	81.1
205.19589	228.1
205.24484	9.2
207.13727	167.2
207.41296	13.6
208.05789	25.1
208.1351	87.1
209.12822	127.0
209.15265	146.3
210.1873	156.0
211.14558	57.1
213.04465	154.9
213.12578	167.1
213.16525	156.8
213.82726	17.7
215.01407	56.2
215.18143	263.3
215.54941	14.0
217.02838	80.3
217.15735	218.4
217.19551	375.5
217.25293	10.0
219.03662	126.5
219.13782	205.5
219.21077	30.7
219.97122	131.7
221.15045	29.3
221.18974	139.5
221.50224	18.0
223.03802	160.4
223.05818	55.1
223.17223	90.2
223.35901	19.6
224.0471	124.1
224.13448	184.1
225.16765	50.9
225.21475	62.9
227.144	66.9
227.16093	101.4
227.18124	144.1
228.18271	104.0
229.16058	183.6
229.19421	288.9
229.2442	5.0
229.96727	113.6
230.19498	119.8
231.01675	42.0
231.17339	345.5
233.15218	459.2
233.18491	146.0
235.12257	91.7
235.16927	316.0
235.20404	76.6
235.24837	56.2
235.36063	16.0
237.15932	305.4
237.1842	172.1
237.22371	108.9
239.13559	39.8
239.1799	41.4
240.09738	111.9
241.19672	390.3
243.17163	62.8
243.21515	163.2
243.90353	41.1
244.14256	26.6
245.15097	211.2
245.18819	119.6
245.2245	72.6
246.00833	48.0
246.22812	44.0
247.04726	13.1
247.16711	143.0
247.20663	77.0
247.2338	122.6
248.05161	105.0
248.08875	10.2
248.58521	68.8
249.18539	330.8
250.18852	75.4
250.21123	14.0
251.07146	47.1
251.17354	57.1
251.1969	42.5
251.23868	182.1
251.29967	9.3
251.78693	28.0
252.20648	17.0
253.06877	29.9
253.14622	67.0
255.17108	251.4
255.21022	230.3
256.21564	87.0
257.15555	115.6
257.18701	249.3
257.22388	200.0
257.63025	36.8
258.22928	79.1
259.2019	15.1
259.23776	165.2
259.82373	39.2
260.24463	53.6
261.04755	67.0
261.08838	66.2
261.21631	72.2
261.25497	36.3
261.48465	25.2
263.19778	356.1
263.27112	51.1
263.41739	36.5
264.20874	36.0
264.39252	5.2
265.21393	354.1
266.14548	51.0
267.19077	94.3
269.19504	44.0
269.22272	77.4
269.56033	26.0
271.07547	167.1
271.12415	9.5
271.20145	32.0
271.24438	74.0
273.18127	133.1
273.21909	23.4
273.25467	98.6
273.60855	80.2
275.21686	76.1
277.08374	28.4
277.21262	367.6
277.6651	23.4
278.21436	55.7
278.65842	238.0
278.72507	7.3
279.0986	86.1
279.23346	393.8
279.28128	7.6
281.22018	55.0
282.2301	24.0
283.17685	75.0
283.23624	114.1
284.84677	57.0
285.1803	50.6
285.2196	194.8
285.28461	7.1
287.06958	21.0
287.19818	311.0
287.23383	58.8
287.26895	69.5
288.11789	76.2
289.21753	196.3
289.25308	34.5
289.36371	34.1
289.51752	22.6
289.60629	18.0
290.06097	11.2
290.84152	31.1
291.2348	504.2
291.69913	25.0
293.17001	54.3
293.21317	58.8
293.25089	322.1
293.87112	35.3
295.24084	433.0
297.2218	75.1
297.25928	158.5
297.29688	9.0
297.85477	16.0
299.20068	100.0
299.23663	213.5
299.2681	135.7
300.22067	197.2
300.27264	10.0
301.22293	94.0
301.41837	21.0
302.21924	82.4
302.2702	18.1
303.23056	160.8
305.24625	112.0
305.28403	54.4
305.72635	71.1
306.13147	192.3
306.18265	8.0
307.13498	403.7
307.18964	71.2
307.24503	97.4
307.71014	7.1
310.16284	34.0
310.51929	11.8
311.26746	170.3
312.27945	40.1
313.20187	24.0
313.24658	137.0
313.28879	158.0
313.41617	51.7
313.56506	19.1
314.64386	26.1
315.23325	60.0
316.23715	73.0
316.53464	56.9
317.2457	246.1
318.99509	11.1
319.22717	109.8
319.25473	129.2
319.80884	28.7
320.09814	55.7
321.11658	32.1
321.24344	134.9
323.2403	47.5
323.27176	118.7
325.25201	964.1
325.73383	35.7
327.22839	235.5
327.24948	293.5
327.32797	135.4
327.75616	15.5
329.24872	145.8
330.16229	95.2
330.24869	5.3
331.13116	81.6
331.26242	1060.1
331.29477	428.1
333.16653	108.0
333.24332	238.6
333.27759	458.4
333.31009	268.2
334.31738	54.1
335.25787	109.3
335.29977	125.3
336.13199	22.2
337.15927	35.6
337.19894	211.1
337.22903	235.5
337.25452	92.3
337.4339	21.5
338.28506	73.6
338.43787	31.4
339.25967	137.7
339.28403	157.6
341.2417	177.1
341.28534	524.3
341.31567	198.1
341.41385	6.4
341.72861	22.4
342.24612	114.9
342.82144	36.2
343.00677	86.7
343.26184	2673.8
343.52982	49.1
343.58783	13.1
343.6265	19.0
343.75049	14.0
344.26721	197.1
344.52341	13.6
345.27573	452.5
346.28284	97.0
347.25949	128.0
347.29401	99.7
347.33203	32.6
347.60248	29.6
347.84891	5.0
348.25836	42.0
349.13449	12.2
349.21631	30.7
349.26691	73.8
350.23578	306.4
350.29187	24.0
350.86948	16.3
351.27429	134.0
352.29419	30.8
352.8197	39.7
353.3027	141.6
353.80914	47.4
355.29871	109.2
355.32034	172.6
356.12164	18.6
356.7384	22.0
357.27948	287.0
357.44849	20.1
357.4881	9.4
359.15347	30.1
359.22559	22.2
359.24573	13.1
359.29605	1165.7
359.36823	8.1
360.16443	44.5
360.29803	61.7
361.22577	65.1
361.27167	552.7
361.30887	454.9
362.95953	54.4
363.25327	494.3
363.32101	65.5
366.60184	75.6
369.19717	133.9
369.245	70.4
369.27887	209.2
372.2941	21.2
373.10748	78.9
373.31113	206.4
373.36847	10.0
374.30685	52.2
375.15347	175.2
375.27927	53.1
375.32086	117.4
375.46118	11.1
377.09366	36.0
377.26819	214.1
377.30209	349.9
377.3588	7.2
377.9086	16.0
379.28445	291.8
379.35928	7.1
379.40109	27.8
380.19922	142.7
380.28079	12.1
383.28766	65.8
384.30112	80.7
387.19626	43.2
387.29053	57.4
389.27823	101.0
389.29517	89.6
389.33478	58.1
389.36078	8.0
391.2825	188.9
391.3121	186.2
393.28882	38.9
393.35779	17.0
393.57407	13.2
393.96625	11.8
395.28473	34.0
395.32632	72.4
397.30075	53.6
397.33844	66.6
399.15222	41.6
401.33524	142.1
401.68484	49.0
402.47067	20.0
403.81305	47.6
405.71643	18.2
406.32178	221.5
407.30859	126.2
411.32932	61.8
411.36038	87.2
411.79907	52.5
411.85452	17.1
412.36703	74.3
412.46875	9.0
413.22479	15.1
413.33871	84.6
415.09671	29.2
415.35587	367.0
415.82172	22.1
415.88498	104.8
416.31549	37.6
416.35352	190.8
419.31281	97.1
420.31003	55.6
421.2959	42.0
421.34705	631.1
421.414	11.0
421.61798	97.3
422.25888	17.8
422.34671	147.1
422.42487	8.2
423.73904	22.0
425.77948	27.5
429.22256	188.6
429.33685	81.3
429.37546	359.6
429.82382	84.3
430.23517	43.1
431.34698	92.7
431.81537	21.8
432.36557	26.0
433.26654	89.3
433.35471	61.1
435.22653	44.1
435.24881	7.1
435.34781	50.8
439.35657	2392.5
439.46658	14.1
439.65799	120.0
439.72281	42.4
439.78479	65.2
440.15244	33.2
440.35645	522.2
440.56061	35.0
442.56287	8.0
447.34763	59.1
447.38239	157.1
448.18506	71.4
449.21664	110.1
449.28171	81.2
451.23761	24.1
452.16895	41.5
452.24634	80.3
453.24255	46.1
453.34552	14.5
456.2674	16.2
457.36621	3699.2
457.78403	25.0
457.81857	28.6
457.87723	53.5
458.11386	30.9
458.14157	75.1
458.19861	51.0
458.2529	20.0
458.31989	32.3
458.37027	758.3
458.46082	28.3
458.53412	14.0
458.82629	8.2
459.27011	23.7
459.33643	95.8
459.71402	13.8
461.24402	37.3
461.31097	208.1
473.28354	108.5
475.24249	136.1
475.26889	127.1
475.3775	3834.3
475.49689	6.0
475.55228	64.6
475.6235	15.8
475.67889	26.4
475.8306	33.7
475.92166	32.0
476.09418	28.8
476.25797	10.9
476.34479	159.4
476.37836	734.1
476.49579	11.8
476.62744	10.0
476.74893	7.0
483.25543	29.1
483.90546	51.2
485.23413	91.0
491.51056	24.9
493.18451	80.7
493.23892	172.5
493.29498	200.2
493.38016	2326.1
493.47324	82.6
493.76233	11.0
493.87051	11.0
494.02679	20.5
494.06375	23.4
494.2294	65.2
494.25879	200.7
494.30365	140.0
494.37555	576.3
494.47351	10.0
494.57266	26.2
495.00735	22.3
496.26251	35.1
496.32434	69.1
496.57831	8.2
535.84845	36.9
601.19702	32.0
602.63562	23.6
643.1015	66.4
678.46136	53.0
688.84564	18.4
720.64764	15.4
736.24591	6.1
859.58185	23.3
998.45502	21.3
1114.03687	45.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TY
PEPMASS=493.389172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 114.1049; sirius atomic difference: 7C, 14H, 1O; buddy atomic difference: 7C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TY
SCANS=1574
ADDUCT=[M+H]+
EXACTMASS=492.381872363281
FORMULA=N/A
SPLASH=splash10-0a6r-2456900000-3056cc875c19b76ee1ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03872	204.6
41.05546	11.2
46.06532	446.1
47.18683	27.2
55.05498	108.3
57.07042	600.3
57.09325	23.0
64.84593	25.9
67.05429	285.5
67.09386	17.2
69.06869	155.2
71.04778	124.9
71.08629	973.8
76.03689	138.0
76.21321	17.6
79.05428	84.7
81.06868	396.4
83.04765	127.8
83.08425	483.2
83.43671	59.0
85.0651	259.0
85.10042	341.2
86.09728	22.0
90.97577	76.0
93.06969	267.9
95.08477	327.1
95.37947	11.1
96.08535	42.4
97.06396	63.6
97.1002	322.7
98.09846	22.1
99.08028	1535.0
99.11845	180.4
99.45689	21.3
101.03831	57.1
104.1067	131.1
105.07099	368.4
107.0836	264.2
109.06294	6.0
109.10085	657.5
109.14288	7.0
110.16657	13.6
111.04501	146.2
111.0817	295.6
111.11455	222.0
111.56886	66.6
112.08437	59.6
113.05897	287.7
113.09277	536.2
113.12401	22.0
115.07518	57.4
117.06754	110.1
117.09087	8.6
119.08525	181.2
121.06489	229.3
121.08591	83.0
121.10168	135.5
121.38708	11.2
121.72879	12.7
121.9484	12.2
123.07781	128.0
123.11678	220.9
123.28462	30.0
125.05495	46.0
125.09525	155.6
127.11095	152.0
129.05472	197.0
131.08385	307.4
135.08014	58.8
135.11659	440.7
137.13399	88.5
141.1257	806.6
141.16922	12.1
141.38516	28.9
141.42758	20.2
141.96782	27.6
143.0858	134.5
144.07085	52.5
145.09879	405.5
146.10544	59.5
147.07593	90.3
147.11674	536.7
147.16853	9.2
148.11829	86.2
149.0943	133.1
149.13452	627.0
151.11105	333.8
151.14934	198.1
155.13791	31.4
156.10533	48.9
157.08052	84.3
157.10196	111.0
157.1207	115.1
159.11673	194.2
160.11815	54.1
161.09807	151.0
161.13191	721.6
161.17752	25.1
162.09692	34.0
162.98808	29.3
163.11215	134.4
163.14713	224.8
164.14653	108.7
165.12671	392.0
165.16064	55.0
166.26173	19.5
167.10672	115.4
167.14499	244.4
169.12427	78.2
171.10126	123.4
171.11661	200.1
171.67384	31.0
173.13217	385.4
175.14815	79.9
177.12494	56.1
177.16565	220.5
179.08453	86.9
179.14023	86.4
180.17931	199.0
181.12262	157.5
181.15794	261.5
181.23523	8.0
181.46939	26.1
181.91794	6.1
182.12114	25.2
182.92957	113.1
183.11284	277.0
183.16428	119.0
184.0694	60.3
184.5985	19.0
187.14813	39.4
189.16302	251.5
191.10403	59.0
191.14159	242.5
191.18027	198.6
193.11859	129.1
193.15237	37.0
193.19324	102.0
194.16043	137.0
195.13695	27.6
195.23755	8.7
197.03316	59.2
197.13353	232.2
197.73274	5.3
199.12976	222.9
199.14699	482.2
201.12424	63.2
201.16379	265.5
202.16342	111.4
203.14107	149.5
203.17825	239.0
203.55424	18.0
205.12584	143.6
205.15968	431.5
207.02892	103.8
207.13637	117.0
207.17223	41.2
207.20923	100.2
209.10887	29.9
209.15036	76.8
211.11024	108.2
211.14732	328.6
213.11726	461.0
213.16029	206.3
213.40002	51.0
215.0338	142.0
215.1413	78.1
215.18129	365.7
216.18108	207.6
216.24924	8.0
217.15781	114.8
217.19017	154.3
217.79117	50.3
218.16193	70.6
219.13876	202.7
219.16699	157.2
219.2077	129.6
221.1512	161.5
221.18887	83.4
221.22546	229.1
221.29811	8.1
222.02509	26.5
222.1653	68.0
223.12268	140.3
223.168	118.9
223.56509	37.1
224.16621	65.6
225.13979	56.0
225.16127	158.1
225.1825	90.4
227.03352	199.8
227.17924	316.0
227.37337	8.0
229.19331	302.5
230.48299	14.0
231.13283	33.0
231.17319	166.4
231.20761	190.2
233.15215	231.2
233.22626	284.1
235.15504	81.2
235.20314	152.3
236.13603	109.0
236.16893	247.4
237.21048	48.9
237.58501	21.0
239.16072	242.9
239.17566	228.2
240.12178	21.3
241.15321	132.7
241.19377	155.9
243.17146	211.6
243.20673	169.5
244.175	117.0
245.15404	25.0
245.19214	29.0
245.22649	271.7
245.4427	30.3
246.19516	36.9
247.16858	179.4
248.14211	92.3
249.18237	333.0
249.22003	129.2
250.06297	72.1
251.08652	21.7
251.19856	209.7
253.15846	144.1
253.17715	122.1
255.16394	77.0
257.15652	33.0
257.1922	37.6
257.69812	12.1
259.1647	87.0
259.1991	38.5
260.16638	67.2
261.18442	99.9
261.2139	75.9
262.44781	8.1
263.19934	767.1
265.18625	141.7
265.21542	183.1
265.40292	27.4
266.09439	72.4
266.30408	37.1
267.22421	17.2
269.19418	102.4
269.22568	162.5
271.16681	25.1
271.24002	358.4
271.38446	19.2
272.14935	137.6
273.16501	214.1
273.18265	161.1
275.19855	209.5
275.23669	247.1
275.27762	153.1
277.21548	280.3
277.24802	37.0
278.09528	305.4
279.22827	230.2
280.22034	36.1
280.96597	9.0
281.11465	70.5
281.22748	246.3
281.78262	15.0
283.2392	260.2
283.30261	6.2
285.06104	58.0
285.08463	28.1
285.22531	99.3
285.25259	69.5
285.66617	23.6
287.19086	17.8
287.23343	256.8
289.21756	85.6
289.24933	89.1
289.28632	130.1
289.34567	10.1
291.20935	275.9
291.22836	165.9
293.20737	95.1
293.2467	293.7
293.29272	8.0
295.24084	140.5
295.45261	11.0
297.20242	14.3
297.25259	225.8
299.2384	44.7
299.27304	58.1
299.56793	30.2
300.2388	75.0
301.21991	66.6
301.2431	22.3
301.28281	270.8
301.32126	46.0
301.46561	73.4
303.18982	38.6
303.22678	540.1
303.89246	16.0
304.23608	111.1
305.1304	36.3
305.2269	107.4
305.25009	188.6
306.12677	117.9
306.18222	6.1
307.23511	205.1
307.5773	33.4
309.22052	45.7
311.08908	83.8
311.22601	67.6
313.15015	47.0
313.24765	244.4
313.28223	77.1
315.23093	187.3
315.26306	462.4
315.34802	6.2
315.62744	23.3
317.20847	33.3
317.24521	567.0
317.28528	121.7
317.75992	31.1
317.79755	27.1
319.11896	19.1
319.181	115.6
319.23398	86.7
319.2634	382.0
320.22662	32.4
321.26895	215.2
322.13904	31.4
323.23505	188.3
323.2662	405.2
323.54514	33.9
324.02136	48.1
324.23343	121.0
324.38464	16.0
325.25107	542.9
326.25867	78.8
327.23074	278.2
327.26627	446.2
327.58762	26.0
329.11694	14.3
329.24976	288.1
331.22775	38.2
331.2623	385.6
331.30215	75.8
331.47446	18.1
332.26822	32.3
333.14893	29.8
333.24875	209.3
333.26987	237.9
334.24719	31.2
334.28333	76.6
335.09952	17.0
335.25232	12.0
336.42349	10.7
337.29297	37.0
339.11194	120.8
339.26651	145.4
340.25626	104.0
340.3009	54.5
340.98697	188.6
341.01694	234.7
341.24524	588.4
341.27628	480.6
341.36716	10.0
342.20276	136.2
342.24689	25.0
342.29169	108.2
343.26273	2971.1
343.33694	143.5
343.80026	37.3
344.26788	154.1
345.24512	228.4
345.27451	475.0
345.65976	15.2
345.69852	21.0
346.28104	103.0
347.25583	385.7
347.29224	142.2
347.33511	51.5
348.25916	211.9
348.30157	77.5
348.33691	8.1
349.12476	109.0
349.2771	112.0
349.59631	102.8
349.70654	8.4
350.2728	39.3
350.30951	44.7
351.14169	142.4
351.25848	180.3
352.62521	190.5
352.69592	7.1
353.26987	145.4
353.80185	24.4
355.0697	80.2
355.26389	356.1
355.32883	6.0
355.55048	29.6
356.4166	36.4
357.27786	306.4
357.31702	102.0
357.70453	27.6
358.23215	105.8
359.25974	233.1
359.29382	1217.6
359.56	20.3
360.25613	83.2
360.29816	149.8
361.27261	1216.1
361.36743	5.4
361.73254	8.4
361.91965	27.3
362.27509	320.2
363.29144	198.1
363.31912	111.1
363.48947	126.0
363.59692	53.3
363.96887	51.8
365.16861	14.3
365.26727	218.6
365.327	5.0
366.26581	46.7
370.27002	43.4
371.29956	27.8
372.01132	81.2
373.19818	104.5
373.26364	114.2
373.30838	100.0
377.26425	198.0
377.29443	76.0
377.75394	17.8
378.27161	54.6
378.31647	48.0
379.2879	161.9
379.33267	154.2
383.29318	341.9
383.73584	76.7
384.28598	64.8
385.30853	49.0
387.28189	178.7
389.31107	74.5
391.20834	18.0
391.28394	84.2
392.3815	27.8
393.34567	103.5
394.35895	37.1
397.30685	231.9
397.34232	158.2
397.40247	8.0
401.77478	60.0
404.11346	14.0
404.34238	41.7
404.68994	47.7
405.29672	183.4
405.3588	18.0
407.44293	8.2
411.07971	21.6
411.32828	283.1
411.35916	266.1
412.33234	107.1
413.31949	206.8
413.36841	61.7
414.21664	66.2
415.35654	516.1
416.25555	43.0
416.35547	122.7
416.55347	6.0
417.10052	125.2
417.56409	48.5
421.25766	181.2
421.3454	563.9
421.9812	71.1
422.34766	232.4
429.23245	44.6
429.32709	166.0
429.37137	1403.5
429.65042	21.2
429.6825	37.9
430.35175	158.9
431.30273	46.0
431.35233	155.5
432.66177	9.2
433.36511	93.7
434.12537	22.5
438.45309	17.2
439.26184	40.3
439.35535	5210.5
439.48779	34.0
439.53104	15.7
439.5752	38.3
439.6846	35.1
439.72104	28.1
439.80872	20.8
439.85248	27.5
439.93701	16.0
440.02814	71.6
440.32019	163.1
440.35596	348.8
441.33423	32.2
444.35648	39.3
447.14059	76.6
447.38141	10.1
447.88953	25.8
448.37537	36.8
449.28152	36.2
450.09274	29.0
450.21484	94.9
450.26779	17.0
451.23996	38.7
452.24399	29.1
457.2066	137.4
457.36713	9213.1
457.70251	44.8
457.83456	73.3
457.9025	7.0
457.96201	5.0
458.03644	37.1
458.26718	12.0
458.36804	673.2
458.43106	8.2
458.51288	45.1
458.54266	31.4
461.23276	43.7
461.29648	102.6
461.32706	150.2
461.35654	202.8
462.08499	227.3
463.22235	15.3
463.33044	62.9
470.64212	179.6
474.7001	11.1
475.30588	168.5
475.32895	200.4
475.37689	3826.3
475.48111	10.0
475.67072	18.0
475.73898	32.1
475.81161	24.2
475.9064	11.6
475.98361	62.2
476.03622	28.4
476.1221	29.6
476.22073	23.4
476.37897	689.1
477.58435	32.3
477.71426	63.9
478.18573	56.7
487.94092	30.9
491.04541	23.2
491.08444	18.9
491.33057	9.1
491.60809	8.2
492.31	33.0
493.22696	65.1
493.26559	75.8
493.36224	1934.2
493.4534	91.3
493.72305	16.0
493.77795	101.4
494.00897	35.0
494.11813	85.5
494.21622	102.1
494.27902	232.9
494.35516	549.8
494.44742	17.1
494.53418	60.4
494.58112	5.0
494.85184	13.0
495.53284	40.3
495.80383	35.0
504.34396	114.2
522.2608	172.1
524.37677	45.2
525.37006	61.0
580.03162	22.1
592.06165	30.1
649.40387	75.1
649.46472	6.1
653.93738	264.6
702.28943	21.0
770.00763	36.2
907.96332	57.1
1122.33667	146.7
1150.08997	5.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002TZ
PEPMASS=493.389313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 114.105; sirius atomic difference: 7C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002TZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002TZ
SCANS=1575
ADDUCT=[M+H]+
EXACTMASS=492.382012744141
FORMULA=N/A
SPLASH=splash10-054o-3767900000-30cc7bf0dc7fc5483ca9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01856	323.5
43.05441	260.6
43.0673	35.2
55.01665	92.5
55.05547	125.3
57.06991	877.1
57.0967	19.1
59.04806	190.9
59.06591	17.0
61.02808	106.9
61.03889	203.3
67.05473	573.8
67.66883	9.6
69.07021	332.5
69.20396	9.6
70.07176	159.1
70.09127	9.3
71.08607	768.6
71.11832	14.2
71.18638	14.5
79.05488	148.1
81.07065	502.7
83.08557	372.8
85.02734	97.4
85.06492	104.9
86.39118	8.4
88.11249	196.2
91.05278	223.5
93.06955	380.7
95.08496	704.6
95.23656	21.0
95.27728	30.5
95.29349	12.2
97.0648	281.2
97.10004	1260.9
97.14603	25.6
98.97559	74.6
99.08012	665.2
104.10818	258.6
104.15166	8.0
105.06527	67.9
107.08567	472.8
108.09341	119.6
109.1001	1005.2
111.07953	185.9
111.11287	89.3
111.16119	12.2
111.36008	19.0
112.20084	35.2
113.02063	123.1
113.0957	100.0
115.03596	51.5
115.29771	34.6
116.04212	166.4
116.06097	30.0
116.27012	22.4
116.48001	9.0
117.06593	159.2
119.08404	373.6
121.05505	17.8
121.10052	345.3
121.40957	24.9
123.07826	285.5
123.11662	394.5
123.44257	19.0
123.61376	37.0
124.12353	42.2
125.05748	128.7
125.09463	294.0
125.13033	115.1
127.1101	222.6
128.11584	395.1
129.12628	196.8
131.07719	194.5
133.06212	39.0
133.09743	136.3
134.10312	41.3
135.11598	594.6
136.12103	85.4
136.14452	5.1
137.09567	26.2
137.13158	141.7
139.0764	270.4
139.12239	11.4
141.12807	904.0
141.38043	12.9
142.12697	180.8
143.08292	195.4
143.12189	53.5
145.09624	92.3
145.46411	31.2
146.39894	68.7
146.99454	27.8
147.11642	425.1
147.61618	13.2
149.02621	144.5
149.06062	93.0
149.09496	513.0
149.13277	56.2
150.06497	90.5
150.09351	21.0
151.11076	361.7
151.14775	381.1
151.18663	20.0
153.30666	20.0
157.08391	40.0
157.09908	79.7
159.07889	31.4
159.1161	294.4
159.13115	149.0
160.12337	66.0
161.1319	449.0
163.07191	21.1
163.1028	148.2
163.14616	266.9
165.08932	54.5
165.12553	22.1
167.08415	56.2
167.10493	117.6
167.14273	73.0
167.66003	10.0
170.96779	45.0
171.17084	114.8
173.09027	90.0
173.1243	60.3
175.14838	416.5
175.1869	16.0
177.16449	219.9
177.21695	9.1
177.52731	32.1
177.7397	34.4
177.76895	25.6
178.16298	22.5
179.08115	61.2
179.10442	433.3
179.14262	203.9
181.10355	66.0
181.34068	15.4
183.11617	105.0
183.17126	94.9
183.37604	24.4
184.07176	779.1
185.12711	68.7
187.09245	235.3
187.14589	322.0
187.86716	13.1
188.11887	195.9
189.08109	23.8
189.1284	309.2
189.16182	419.0
191.13942	340.6
191.1808	264.0
191.31064	20.2
193.12277	30.4
193.15346	221.7
193.19635	81.7
194.99269	39.0
195.11774	215.1
195.13397	169.0
195.16722	35.8
196.11519	111.2
196.52998	34.0
197.13199	148.4
197.16408	11.0
197.22269	108.3
199.11168	139.9
199.14217	41.0
199.24034	16.4
200.11292	72.2
201.12738	84.0
201.16481	146.0
202.16139	32.1
203.10884	250.6
203.1433	136.8
203.17191	77.0
205.12131	218.4
205.17418	16.2
207.03143	10.0
207.13319	226.2
207.15443	168.1
207.21161	21.2
209.12729	69.2
209.1546	124.7
209.18369	24.0
211.13239	93.4
213.04832	45.5
213.1629	112.9
215.14386	85.0
215.17532	89.6
215.68027	11.3
217.15219	95.5
217.19386	250.4
219.13539	245.7
219.17455	103.1
219.28175	19.4
220.20973	77.9
221.14813	433.2
221.21675	10.1
221.53107	69.3
223.16855	311.3
223.2489	7.0
224.21161	51.9
225.16035	235.3
225.22078	11.9
225.37561	53.8
225.49402	15.1
227.1427	53.6
227.17911	169.0
227.77602	24.6
229.12	179.0
229.19284	46.2
229.45721	62.8
230.11855	76.8
231.17355	202.2
233.1458	82.5
233.18456	182.0
235.13026	31.1
235.16858	193.4
235.20612	341.0
236.04457	98.3
236.17477	73.2
237.18208	303.6
238.17958	37.6
239.16629	142.3
239.83624	25.6
241.15544	208.8
241.18944	158.0
243.13731	10.0
243.17281	101.8
243.21361	155.0
244.14157	29.9
244.20807	87.2
245.229	209.9
247.2036	80.4
248.01613	96.7
248.17441	107.5
248.2058	75.5
249.1868	63.7
249.22601	149.4
249.26059	24.2
250.1617	162.6
251.07063	150.3
251.12686	6.2
251.19644	191.3
251.23912	68.2
251.27843	9.1
253.15466	151.0
253.19496	269.0
253.23943	16.4
255.21373	175.4
256.2197	27.2
257.15079	131.9
257.18909	110.8
257.22882	114.4
257.50848	15.1
257.70209	6.1
258.18289	71.0
259.14557	78.4
259.16751	86.0
259.2048	223.0
259.24347	75.0
259.2774	9.3
260.21512	40.0
261.17526	42.3
261.22168	111.2
262.35641	14.2
263.19992	209.4
263.71808	12.6
264.2038	166.8
265.20847	194.9
265.96326	13.0
266.21652	122.0
267.20886	130.8
267.26318	61.0
269.17282	121.3
269.21741	380.1
269.28513	17.0
270.15457	90.6
271.16763	164.7
271.20496	85.7
271.24039	89.0
273.18173	265.8
273.2114	125.6
273.25342	90.0
273.9968	7.0
275.20407	124.0
275.23251	81.9
277.21759	183.4
277.25598	254.2
278.21463	19.4
278.27237	16.2
279.20959	149.3
279.22882	268.9
279.263	101.5
281.10233	52.4
281.22519	270.5
281.26422	27.7
283.20673	254.2
283.24039	167.1
284.17471	53.7
284.24203	68.6
285.17947	62.2
285.2215	353.8
285.25928	269.5
286.1185	73.3
287.27185	137.2
289.21439	293.7
289.96609	41.6
290.21265	43.0
291.22873	194.0
293.19241	161.8
293.22467	90.0
293.94769	15.8
294.24945	52.8
296.24545	30.3
297.2244	68.1
297.25934	61.1
299.23682	330.2
300.24112	110.2
300.27075	55.1
300.85098	84.8
301.15451	146.3
301.21378	751.7
303.22531	106.0
304.14001	18.4
305.11108	128.1
305.19565	34.7
305.24869	440.6
305.28055	192.1
306.33939	31.0
307.2417	112.2
309.2153	57.7
310.26404	86.6
311.24069	334.7
313.25449	139.0
313.28424	226.9
313.70978	15.2
314.75607	61.2
315.13687	75.5
315.1861	74.2
315.23401	484.6
315.2605	265.6
315.59256	33.5
315.96368	18.1
316.22177	138.6
316.26648	48.4
317.20889	91.7
317.24652	798.0
319.22025	148.4
319.26053	709.4
319.79846	18.9
320.31174	28.4
321.24631	238.3
321.28253	55.3
321.31348	5.1
322.05865	9.8
323.23135	156.1
323.27328	78.5
324.27304	331.1
325.255	87.2
325.29114	49.0
325.41678	11.2
327.23221	139.3
327.26022	84.4
328.22946	47.3
328.26868	16.4
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331.22766	34.0
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332.36661	28.5
333.15469	44.4
333.2771	317.9
333.31442	109.6
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334.43027	24.5
334.68579	72.9
335.26996	315.4
335.29642	446.0
335.35889	22.1
336.29163	181.8
337.13846	69.0
337.24216	249.1
339.27197	409.0
341.24426	181.3
341.28033	477.5
341.51376	21.3
342.28555	48.0
343.22403	28.7
343.26367	1231.3
343.42578	8.1
343.57996	81.0
343.89838	73.6
344.17776	74.3
344.22473	5.0
344.26135	21.3
345.25339	191.9
345.2785	505.3
345.60684	48.0
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347.29358	118.2
347.32858	6.1
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348.25867	62.5
348.30246	67.0
349.22675	88.5
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350.23816	30.0
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352.25037	133.0
352.32385	5.1
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356.30048	105.5
357.2348	67.5
357.27231	68.9
357.31729	34.4
357.34915	68.7
358.06546	121.0
358.12442	5.0
359.29327	862.5
359.32532	298.5
359.86383	20.0
359.96606	17.9
360.10773	64.1
360.8212	46.1
361.27121	130.6
361.29669	114.0
363.25055	300.5
363.28195	230.2
363.32513	196.9
364.28403	33.7
364.32458	127.0
365.08084	30.4
365.16559	95.8
365.2594	55.2
366.28876	13.4
367.29694	19.1
369.27136	127.8
371.29477	51.2
373.27316	51.0
373.30881	98.6
373.354	25.8
375.2916	93.2
375.35791	85.3
377.26672	39.1
377.29449	19.0
377.62625	22.2
379.21957	39.0
379.28818	445.8
379.38458	6.0
385.30692	69.1
387.28598	253.6
387.33032	85.0
387.37222	8.1
388.24805	24.6
388.55118	43.6
389.29715	38.0
389.34055	120.6
391.28598	95.5
391.34506	44.8
392.29361	47.7
393.3038	293.8
393.34985	181.1
394.08817	85.5
394.32428	74.1
394.37234	25.8
397.34558	7.1
401.34842	33.5
403.3385	171.2
404.34082	83.1
405.36752	137.2
409.20303	6.2
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413.35257	79.7
413.37433	67.3
415.35376	626.0
415.81198	17.6
417.23407	44.7
417.34009	133.1
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417.59125	21.7
419.38156	32.0
421.31537	64.9
421.34918	1070.6
421.42426	8.3
421.90045	5.1
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422.61383	30.0
425.33682	53.8
425.90875	15.1
426.33948	18.1
426.58438	61.4
428.35297	24.2
429.23175	54.3
429.33377	157.0
429.36975	1052.9
429.93726	33.6
430.24734	35.2
430.33307	183.4
430.37411	233.3
431.38425	282.8
432.35785	151.7
432.42853	6.0
433.36752	412.3
433.81531	45.3
434.23865	178.1
435.27731	17.2
436.83725	22.2
439.35529	2308.6
439.67996	26.3
439.80508	22.1
440.07684	16.3
440.36053	250.6
440.65314	23.3
443.35266	118.4
445.37582	12.1
447.26483	117.1
447.30707	90.1
447.38812	33.7
449.28229	10.9
449.36115	56.1
449.72598	61.8
450.31253	40.3
452.17444	17.0
452.23471	12.9
453.39499	15.1
454.7739	79.9
455.65625	43.1
457.36584	3921.9
457.46771	19.0
457.81317	16.0
458.00497	9.0
458.08273	53.8
458.31763	31.8
458.3699	187.7
458.73462	22.3
458.8912	50.4
459.1904	28.9
461.31409	271.3
461.38373	5.3
462.18958	111.4
463.2793	70.6
463.37164	19.3
473.36731	29.8
475.2836	157.6
475.33133	194.1
475.37836	2220.6
475.45685	31.0
475.53244	11.0
476.38254	129.6
477.11844	9.1
477.3847	17.7
478.19153	63.0
479.06442	20.1
485.22742	19.3
493.21634	56.0
493.28043	183.4
493.34613	1441.8
493.38171	2577.1
493.5126	6.0
493.56818	24.7
493.66833	10.7
493.69803	26.5
493.96075	49.1
494.08499	145.1
494.22675	132.4
494.27011	138.1
494.33966	391.0
494.38446	534.2
494.59586	81.7
494.77356	39.8
495.25247	22.1
495.54352	88.2
550.38531	87.0
557.22076	25.2
599.54742	95.8
606.17194	14.4
636.73706	30.1
714.64355	15.0
757.39606	33.1
821.95801	30.0
973.60016	43.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002U0
PEPMASS=493.392151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 114.1079; sirius atomic difference: 7C, 14H, 1O; buddy atomic difference: 7C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002U0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002U0
SCANS=1576
ADDUCT=[M+H]+
EXACTMASS=492.38485088
FORMULA=N/A
SPLASH=splash10-05fs-1931200000-5cc84f6c6c916fb5d8b5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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907.12354	80.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=30.0
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SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002U1
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MS2_EXPLAINED_INTENSITY=N/A
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253.15877	2905.3
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255.21165	5726.0
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325.25394	5782.7
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461.25754	1824.0
478.26318	42049.0
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496.27438	18932.2
497.27646	9524.8
END IONS

BEGIN IONS
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PEPMASS=496.271091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 116.9868) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002U2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002U2
SCANS=1578
ADDUCT=[M+H]+
EXACTMASS=495.26379139
FORMULA=N/A
SPLASH=splash10-0uk9-1797532210-9e25d373ccd28a549c09
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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878.20697	200.0
881.39093	168.0
891.50549	124.0
893.47705	196.0
894.47559	128.0
950.57092	100.0
1041.54663	96.0
1056.43164	156.0
1096.70508	132.0
1097.55444	156.0
1123.40161	224.0
1214.69031	96.0
1440.80115	176.0
1850.91467	188.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002U3
PEPMASS=496.273315
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 116.989; buddy atomic difference: 3C, 3H, 1N, 2O, 1S); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002U3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002U3
SCANS=1579
ADDUCT=[M+H]+
EXACTMASS=495.266015429688
FORMULA=N/A
SPLASH=splash10-004i-1965500000-0b1376d813020ac5f2f0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.26838	3153.7
53.14003	7222.1
70.06588	4843.7
78.04128	4022.6
78.90578	3220.3
81.07069	4142.9
82.51781	3316.1
83.91814	3729.0
84.0813	8299.6
86.13178	3743.5
87.71888	4259.7
92.05708	3800.7
92.58272	20321.9
93.07014	7605.2
95.08601	6844.9
103.95908	3812.4
105.07049	7397.0
107.08582	11563.6
109.10152	11366.4
116.07095	5556.0
119.08596	10048.7
119.1373	3821.1
121.1015	13135.0
123.11695	4499.2
126.02219	171809.9
126.03162	5891.9
127.04002	3805.1
131.08548	5148.7
133.10143	18822.6
136.07634	4542.1
145.10127	13768.6
147.04388	6494.8
147.11714	10581.7
149.09596	10059.4
151.03918	7242.4
152.0016	4737.6
155.08595	5654.7
157.10132	12932.1
159.11716	14913.5
161.0961	14532.4
161.13245	8849.8
163.11111	7643.5
165.09106	12367.2
171.11681	5056.5
173.13283	17468.3
175.11281	5337.3
175.14868	9558.0
183.11783	6842.3
185.13245	8185.3
187.14825	18308.8
195.11729	4753.8
196.02757	106247.9
197.03081	7309.4
197.13225	10164.1
199.14865	11865.1
201.16406	9761.2
204.10291	8397.8
208.06349	53112.7
209.13277	8163.3
211.14845	22486.8
213.16396	10674.2
215.14447	5411.5
223.14844	11090.1
225.16397	18707.2
227.14243	6790.8
229.15762	5000.7
241.15887	15922.3
243.20819	5151.5
251.17958	11661.8
253.19601	10829.9
254.19873	5713.0
255.2108	8642.6
260.09528	14190.2
265.15536	7038.3
271.20636	14926.7
274.11087	28682.9
276.09262	5267.2
279.1741	9796.7
281.22711	4120.7
283.24222	22579.0
284.24649	7573.1
286.10977	27698.3
287.11362	7865.2
291.21188	6249.9
293.19305	7341.5
293.22595	40929.4
294.22946	8795.0
301.25247	17849.2
303.08728	12427.0
307.24234	15628.1
308.24652	4995.8
311.23621	19590.3
312.24017	7678.6
317.22601	20938.7
321.03653	50711.2
323.23682	4573.7
325.25235	10590.3
334.21216	7501.5
335.2374	89975.9
336.23984	26195.2
337.15115	6294.7
350.20575	8568.9
353.24753	56461.8
354.25134	11258.2
408.98862	5973.1
426.99884	5688.0
448.24982	5800.0
460.25107	51404.9
461.25513	11359.6
478.26331	135397.0
479.26532	46909.7
496.21323	5399.0
496.2731	54065.5
497.28421	24153.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002U4
PEPMASS=496.273362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=36.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 116.9891; sirius atomic difference: 3C, 3H, 1N, 2O, 1S); potential ISF/adduct/isotope; spectral match to CCMSLIB00005788121, Oxo-taurocholenic acid or isomer  putative [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002U4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002U4
SCANS=1580
ADDUCT=[M+H]+
EXACTMASS=495.266062236288
FORMULA=N/A
SPLASH=splash10-004i-2932200000-bd6c8b765a53d35f511b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.7899	1584.4
55.05505	5300.6
56.11035	1527.4
60.75529	1527.8
67.05515	4249.9
69.07077	2892.5
70.06577	4144.1
73.59403	1580.1
77.06723	1765.1
79.05486	7478.0
81.07038	8669.8
84.08151	4096.7
84.44805	1598.5
86.09693	4457.4
91.05491	6480.5
93.0703	12594.9
95.04973	2414.8
95.08601	9547.3
97.06486	1918.7
100.19618	1790.6
104.10799	1872.4
105.07043	12911.8
107.08599	8694.1
107.45501	1997.2
108.01176	8100.4
109.10157	4176.6
116.07064	3163.9
119.08568	10674.8
121.10143	7113.5
126.01239	2855.8
126.02209	94274.3
128.06204	2328.8
129.07013	2220.2
131.08574	8543.7
133.10133	12156.8
135.08124	4033.4
135.1169	2699.8
143.08566	5776.8
145.10168	7107.4
147.04385	2398.6
147.11688	8151.1
149.0957	3621.7
149.13298	4087.3
151.03859	3117.2
155.08612	4871.0
157.10156	7505.8
159.11674	9924.5
161.09587	4598.2
161.1329	3748.5
169.1011	4537.2
171.11725	3618.9
173.13261	5536.0
181.10133	3220.2
183.11742	6648.3
185.13307	4614.1
187.14847	5064.7
195.11633	3519.9
196.0275	41002.0
197.13124	3899.8
199.14799	3283.9
201.16446	3836.3
208.06351	21895.8
209.133	4430.3
211.14842	6359.2
213.16429	4257.4
223.14839	3188.5
225.1633	3841.7
227.14301	2536.9
235.14752	2362.2
237.16447	2643.1
239.17963	2975.3
241.1595	4075.2
247.90503	2254.0
248.09534	2115.3
253.19472	3786.0
255.2113	3730.3
260.09454	5115.9
265.15506	4492.6
271.20566	3367.7
274.11053	9548.0
276.0918	2433.2
283.24164	6967.1
286.11096	16000.7
291.21121	3415.4
293.22559	14018.2
301.25241	6690.7
307.24255	5135.9
311.23798	6310.5
317.2269	6854.2
325.25235	5031.4
329.24609	3903.0
335.23709	45884.1
337.14874	2724.6
350.20837	4655.9
353.24783	23308.6
448.25156	3451.9
460.25073	20238.3
478.2627	46332.7
496.27676	18533.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002U5
PEPMASS=496.273265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 116.989); spectral match to CCMSLIB00011429948, (((3a,7a)-3,7-dihydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002U5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002U5
SCANS=1581
ADDUCT=[M+H]+
EXACTMASS=495.265964926426
FORMULA=N/A
SPLASH=splash10-004i-0941000000-cd124ca2e6515362e213
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.39252	1210.4
55.0549	5245.8
58.64384	1326.3
58.64893	1206.9
67.05472	4881.5
69.07034	4113.9
74.0968	1464.1
79.05465	6629.4
81.0704	14451.8
83.04958	2500.5
83.08608	2298.4
85.06559	2283.5
88.04002	1485.6
88.57784	1083.4
91.05471	7375.9
93.0703	20203.8
95.04961	2149.1
95.08592	23299.7
97.06507	1749.9
97.10131	2343.8
102.7114	1450.4
105.07015	22152.2
107.08579	23638.6
108.0116	16188.9
109.06548	2407.7
109.10149	15075.7
111.08032	2547.5
117.07	5678.7
119.0855	25297.7
121.0647	1905.7
121.10126	26805.6
123.08036	7776.4
123.11692	6499.3
125.9463	4149.0
126.0219	331646.2
126.09237	2899.1
129.0699	4946.4
130.10738	1362.7
131.08534	18103.2
132.83922	1151.3
133.10103	42087.7
135.08008	9915.8
135.11668	14897.8
136.0062	2355.7
137.09599	5693.2
141.06975	2057.4
142.07692	1655.8
143.08543	15516.8
145.10104	27910.7
147.08069	3569.0
147.11668	23451.5
149.09595	17050.1
149.13235	7883.5
151.11055	1377.1
152.00084	4083.8
154.0166	4136.2
155.08478	10842.3
157.10083	24140.6
159.11658	33607.1
161.09592	16998.9
161.13231	17444.9
163.11182	5458.7
163.14778	4503.6
167.08646	1836.3
169.101	14974.4
171.11658	16420.9
173.09595	3893.4
173.13223	19707.7
175.1116	8095.5
175.14783	12557.0
177.12732	3927.1
177.16368	2093.0
178.01656	3136.2
179.08647	1883.3
179.10559	1433.3
181.10072	5234.8
183.11638	15588.2
183.133	1719.8
185.09561	1820.5
185.13232	15570.4
185.45932	1252.6
187.11115	3856.5
187.14781	18154.9
189.12679	3167.3
189.16345	3517.2
191.14285	1899.6
193.10077	3038.1
195.11682	8331.4
196.02718	72606.9
196.12444	1996.1
197.13231	17728.4
199.11205	1968.2
199.14789	21131.7
199.24222	1310.3
201.12859	1678.6
201.16342	15249.9
203.14233	2323.8
203.17885	1569.3
205.15807	2877.2
207.11691	3381.4
208.06339	47331.7
209.13226	16036.5
211.14775	29734.2
213.12755	3438.3
213.16348	15934.0
215.14235	5315.2
215.17941	4117.2
217.16063	2427.4
219.17342	2165.1
221.13231	4489.1
223.14792	16184.8
225.12653	4347.0
225.16336	21604.5
227.14258	9273.5
227.17909	5177.9
229.15877	5481.7
231.17441	3753.5
235.1488	5952.1
237.16273	9385.3
239.14163	2220.8
239.1794	8681.4
240.18652	1406.9
241.15857	15653.8
241.19463	4072.9
243.17395	6465.8
243.21169	1461.6
247.14757	2384.7
248.09499	2467.5
249.16374	4350.9
251.14645	2137.8
251.17943	12930.2
252.18738	3688.0
253.15868	5015.5
253.1947	15441.1
255.17482	3511.5
255.21022	10257.3
260.0947	9038.1
261.16452	7287.0
263.18005	2841.2
265.15863	3602.8
265.19485	5161.8
267.17407	3778.7
269.18884	6521.3
270.19751	1707.1
271.20422	7454.1
272.09354	1358.9
274.11026	18464.8
275.17905	4534.6
276.08923	2525.0
277.19443	1979.8
279.17453	7271.9
279.20831	2704.2
281.19208	2289.0
281.22363	6432.9
283.20752	939.0
283.2413	23921.7
283.27399	2389.1
286.11057	22481.9
289.19556	1390.9
291.20911	7867.3
293.18967	7969.3
293.22519	43159.3
298.11111	1383.3
300.12375	1443.8
301.25244	5739.1
305.2251	2154.1
307.20493	2699.2
307.24118	15949.5
309.22076	2514.0
311.19928	1921.5
311.2355	19143.7
317.22552	21125.4
323.23663	6482.3
325.25253	9777.8
329.24606	4856.0
335.23599	66573.2
353.24707	29255.2
448.2504	1575.9
460.24954	11942.7
478.26117	15229.2
496.27383	4879.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002U6
PEPMASS=496.27301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 116.9887; buddy atomic difference: 3C, 3H, 1N, 2O, 1S); potential ISF/adduct/isotope; spectral match to CCMSLIB00005788121, Oxo-taurocholenic acid or isomer  putative [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002U6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002U6
SCANS=1582
ADDUCT=[M+H]+
EXACTMASS=495.2657102539061
FORMULA=N/A
SPLASH=splash10-004i-1931000000-2a1757b52ae72825b072
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05504	961.8
57.79752	883.5
63.97624	940.6
79.0545	1230.5
81.07048	3666.5
83.04973	1066.2
86.09702	1259.0
91.05467	1214.9
93.07037	3492.4
95.08603	3600.3
105.07018	3238.9
107.08597	2920.7
108.01169	2662.6
109.10157	1477.0
112.07979	961.6
117.4512	895.7
119.08569	3980.9
120.08125	2291.4
121.10154	4059.3
123.08056	1254.4
126.02193	50632.8
131.08543	2732.2
133.10133	7837.4
135.0802	1275.2
135.11681	2239.2
138.67506	941.7
143.08597	1873.5
145.1011	4645.0
146.4893	956.1
147.11659	4773.3
149.09618	2636.4
150.90208	912.7
155.08592	1794.1
157.1013	4257.4
159.117	6075.3
161.09639	2304.2
161.13304	1801.3
169.10095	1812.1
171.11714	2387.3
173.1321	2385.8
175.11197	1516.3
175.14729	1698.2
183.11703	2715.7
185.13225	1972.4
187.1479	2319.9
196.02695	10764.4
197.1321	2631.0
199.14836	3069.5
201.1638	2612.1
208.06323	7934.0
209.13225	2491.5
211.14822	4213.2
213.16405	1679.0
223.14848	1511.1
225.16302	4535.1
233.6591	1784.8
237.16402	1718.4
243.17387	1292.9
251.18114	2181.6
253.19585	2063.6
260.09476	1333.3
271.2048	1087.6
274.11115	2806.2
283.24188	3639.6
286.11102	3834.3
291.21051	1561.2
293.22452	7274.4
307.24371	2256.3
311.23648	3537.4
317.22513	2827.6
325.25266	1451.5
335.23679	8409.1
353.24734	4372.9
460.24799	1217.1
478.26108	2721.0
496.27463	1403.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002U7
PEPMASS=496.273031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 116.9887); spectral match to CCMSLIB00011429948, (((3a,7a)-3,7-dihydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002U7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002U7
SCANS=1583
ADDUCT=[M+H]+
EXACTMASS=495.265731134286
FORMULA=N/A
SPLASH=splash10-0kdi-0951000000-7dfe5f07435fa62e6011
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05504	1308.5
67.05488	1522.8
69.07074	1304.7
71.74142	1107.6
79.0546	2581.1
79.49393	1170.4
81.07054	7403.6
83.08588	2514.2
86.09721	5928.5
86.12871	1022.5
91.05475	3665.1
93.07041	6591.5
95.0859	8850.1
102.41853	994.2
104.10799	5561.9
105.0702	9789.0
107.08602	9973.6
108.01168	5225.2
109.06503	971.6
109.10176	5717.7
111.0807	1148.7
117.06995	1904.3
119.0857	7353.2
121.06548	1011.5
121.10109	6902.3
123.08025	3076.9
123.11615	1182.5
124.99982	2689.1
125.95222	1051.9
126.02206	112125.7
126.09622	2416.8
129.06976	2069.4
131.08572	9206.7
133.10114	7696.7
135.08034	1474.4
135.11693	5914.4
137.09612	1016.3
138.48016	936.1
143.08571	9663.6
145.10127	18595.2
147.11682	13970.9
149.13255	2807.8
155.08519	2219.1
157.10143	9817.3
159.11685	24580.4
161.13246	8149.3
163.14827	1277.6
169.10141	5157.7
171.11688	10550.6
173.09624	1592.0
173.13252	10622.5
175.11108	2071.6
175.14796	3107.7
175.43237	1024.7
177.12843	1586.9
183.11694	10777.5
184.05531	1865.0
184.07338	27246.2
185.09599	1754.9
185.13243	11688.2
187.1124	1438.8
187.14764	4807.5
189.16464	1354.0
195.11708	2761.1
196.02789	16142.3
197.1324	10075.7
199.14818	14843.7
201.16396	3719.5
206.04732	1461.4
208.06415	5195.1
209.13255	7175.1
211.14857	9340.2
213.1628	7019.7
215.14204	1493.8
215.1779	2049.3
223.14799	5185.5
224.0583	3837.4
225.12746	3459.7
225.16321	8901.3
227.14355	6982.3
227.1767	1823.6
232.37828	2476.2
235.14769	6736.8
237.16321	2528.2
239.14233	1276.8
239.17924	3552.1
241.15779	2022.0
243.17213	1217.8
249.16248	1657.6
251.17876	4924.8
253.16017	4814.4
253.19478	58194.6
255.21046	49765.7
261.16302	2493.6
267.17255	1725.6
271.20541	8812.3
275.1803	1323.3
279.1756	1707.2
281.19135	1601.3
281.22684	1273.1
283.24197	10096.8
291.21017	1633.0
293.18839	1668.4
293.22562	18956.6
300.12695	1482.7
301.25693	1137.8
307.24084	7183.0
311.2359	2344.3
317.22571	9333.8
321.99786	1163.2
325.2514	2617.9
335.23608	22740.0
335.27789	2209.6
353.24832	6443.7
371.25546	2153.4
450.6937	1106.3
460.25232	7831.0
478.26083	3561.9
496.27814	1547.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002U8
PEPMASS=496.273068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 116.9888; sirius atomic difference: 1C, -3H, 2F, 5N; buddy atomic difference: 3C, 3H, 1N, 2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002U8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002U8
SCANS=1584
ADDUCT=[M+H]+
EXACTMASS=495.26576765971504
FORMULA=N/A
SPLASH=splash10-004i-2934100000-1d4d1ce3b138ec6e6d19
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.85888	1177.0
64.77187	1098.1
70.06568	11940.4
70.38872	1184.1
72.08103	3005.4
83.88966	1333.2
84.08091	1949.5
86.09654	8175.1
89.21261	1381.2
90.19353	1199.6
91.05441	1964.3
93.07019	2080.6
94.87842	1010.8
95.08572	1279.2
95.60754	1215.7
105.06968	1453.4
106.06543	14153.9
107.08569	2559.6
110.07162	4969.3
110.19926	1171.4
117.28439	1305.8
118.06579	1979.4
119.08595	2071.8
120.08138	2089.3
121.10176	1724.5
126.02225	59222.4
128.05344	2399.8
130.06607	1591.3
131.086	1817.0
133.10167	4970.5
135.08025	1491.4
135.11693	1726.1
142.48915	1287.3
143.08578	1666.3
145.10123	2454.8
147.11722	2497.7
149.09663	2456.5
157.10185	2063.0
159.1171	4775.9
169.09993	1428.5
174.05917	5265.6
175.15024	1838.9
187.14815	3061.1
190.09729	9559.6
196.02782	18676.8
197.13295	1528.7
199.14859	1921.1
201.16348	1705.3
208.06378	11000.8
209.13274	1959.2
211.14801	3051.0
222.09152	2493.0
225.16414	1807.7
227.14409	1526.6
230.09242	1676.9
241.15935	2250.3
251.11978	1489.1
260.09604	2003.6
274.11197	2530.1
278.12924	13137.7
279.1131	6686.0
283.24277	2139.1
286.11099	5079.0
293.22693	6360.7
296.1427	1752.4
301.25351	1664.3
306.12347	12620.7
307.2413	1863.6
311.23822	2907.1
317.22714	5050.3
324.13464	19251.5
325.25113	2136.0
335.2374	21770.7
348.13611	2880.5
353.2493	9958.3
421.75189	1433.2
460.25272	6506.7
478.26501	12720.3
496.27271	3147.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002U9
PEPMASS=496.273438
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 116.9891) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002U9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002U9
SCANS=1585
ADDUCT=[M+H]+
EXACTMASS=495.2661375
FORMULA=N/A
SPLASH=splash10-004i-1941000000-fda29645e0ffb0808c93
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.36007	1259.4
54.74095	1269.8
55.05479	3860.9
60.0331	1155.9
62.31044	1342.7
62.65323	1115.1
66.39826	1236.0
66.45533	1256.8
67.05464	4780.8
69.03397	2017.4
69.07027	4221.5
70.06551	5339.0
71.04947	1577.9
72.08119	2228.7
79.05453	3410.6
80.04976	2752.5
80.08886	1398.2
81.07017	15945.4
83.04937	4216.1
83.08576	4350.8
83.92535	1262.6
84.08106	2360.8
85.02859	3762.4
85.06497	2353.4
86.09664	16402.9
88.03938	1723.5
89.93961	1143.2
91.05434	2087.2
93.07	10977.7
93.49329	1176.5
95.04915	3035.1
95.08562	17876.5
96.08913	1179.3
97.06492	6200.7
97.10125	1733.5
100.49959	1181.0
100.97093	1226.3
105.07009	8902.6
106.0734	1730.9
107.08563	13926.9
108.01154	8169.3
109.06489	6579.6
109.10136	8156.7
111.0806	2907.2
115.29246	1357.6
116.07068	7345.7
117.07024	2623.5
119.08584	11743.5
120.04458	31879.8
120.0808	1924.7
121.02857	5237.5
121.04789	4172.6
121.06487	3930.4
121.10132	14851.5
123.08051	5508.7
123.11695	5079.0
125.0964	2860.6
126.02213	220417.0
127.02155	1805.4
127.02573	3261.1
127.07589	1264.5
128.0179	4799.1
129.07014	3234.8
130.05008	2409.2
131.08577	9926.4
133.10138	18114.2
134.10487	1621.8
135.08073	6773.1
135.11703	9635.5
136.07571	1482.4
137.05989	2182.2
137.09645	3975.5
139.03951	2327.7
139.11197	1356.5
141.01836	2083.0
141.07004	2610.2
143.08592	7227.9
144.08908	1845.9
144.10234	7036.8
145.1013	16416.4
145.10632	1627.7
146.06012	6928.8
147.04419	11545.3
147.08018	1523.1
147.117	13312.6
149.05988	1627.9
149.09639	9917.7
149.13293	5107.1
151.03917	1678.9
151.07536	2374.9
151.11185	1868.5
152.0014	3734.9
155.08575	4869.6
157.10144	13566.3
159.11707	19029.3
159.29201	1462.6
160.12035	1732.2
161.09628	7959.1
161.13274	10439.7
163.039	2615.1
163.11205	3772.9
163.14839	3081.3
165.09125	6475.3
167.07066	1771.0
169.10139	6140.1
171.11696	7227.7
173.09637	2185.6
173.13275	10209.6
174.13583	1528.1
175.11206	5760.9
175.14804	6596.7
177.05492	5491.5
177.12772	2817.3
177.16325	1722.5
178.01672	1465.4
179.08575	1595.0
181.04964	4787.0
181.10133	2134.0
183.11702	8456.3
185.13292	7834.7
186.13649	1709.5
187.14861	8702.0
188.15167	1739.3
188.17596	2635.1
189.12686	1628.0
189.16397	2777.7
191.14349	1962.7
192.06578	1534.8
195.11722	5521.0
196.0276	64634.4
197.03116	2683.7
197.13283	11585.6
198.02321	2158.8
199.11218	1640.3
199.14828	12029.6
200.15186	2125.8
201.1282	1310.3
201.16393	8158.8
202.16763	1432.4
203.14346	2244.5
204.10161	1631.0
205.13383	34463.1
205.159	3498.8
206.13742	4350.4
207.11797	1709.0
208.05415	2629.2
208.06409	45419.2
209.06738	2837.1
209.0811	3283.4
209.13289	5869.2
211.14841	15122.8
212.15176	2226.1
213.12764	1713.4
213.16364	8694.5
214.16721	1815.2
215.14265	2810.7
215.18005	3499.3
217.15894	2610.2
220.09708	5696.2
221.10109	2087.0
223.1483	6671.0
225.07616	3668.9
225.12746	1725.9
225.16388	9930.9
226.16817	2823.8
227.14317	5874.2
227.1799	4720.9
227.66402	1464.9
229.15929	3424.0
234.08044	1838.2
234.11328	1820.2
235.14864	3588.3
236.09596	1510.2
237.16418	5405.0
239.14372	2206.9
239.17955	4650.9
241.15892	11298.3
241.19531	2809.5
243.17476	3502.8
248.09499	1923.3
249.16377	1929.0
251.14014	1571.7
251.18015	6181.6
252.18687	2879.0
253.15923	4101.0
253.19545	8734.9
255.17535	1654.5
255.21114	4331.6
256.21503	1871.6
257.19067	1767.6
260.09543	6121.8
261.1644	4307.2
262.10974	1833.7
265.15872	1663.6
267.1745	4306.8
269.19012	4851.1
270.19485	1922.7
271.20587	5624.8
273.12296	1900.6
274.11105	10816.2
276.09039	2298.9
279.17462	3331.9
281.19009	2058.9
283.24228	14873.5
284.24591	3557.5
285.18552	5790.6
286.11093	14909.2
287.11417	1850.0
287.20117	4961.4
291.18549	1359.5
291.21072	2901.4
293.19077	3909.4
293.2114	2729.1
293.22681	18375.2
294.23004	5817.7
298.11035	1525.2
301.25348	6608.7
305.21143	19716.4
307.24265	8070.4
308.24612	1909.6
311.2373	7161.0
312.24069	1765.5
317.22681	14366.3
323.23734	4391.5
325.25244	6080.5
329.24905	2126.6
329.80954	1413.0
332.19678	3979.4
334.21445	1828.5
335.23718	43051.4
336.24063	12244.1
337.25385	1927.7
350.20789	8257.9
351.21082	2161.4
353.24808	21962.9
354.25107	5470.0
356.51202	1344.5
433.66122	1457.6
433.79382	1452.2
448.25278	2033.9
460.25302	7606.1
461.25571	2228.2
478.26254	15527.4
479.26703	5021.8
496.27094	5032.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UA
PEPMASS=496.324097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 117.0398; sirius atomic difference: 3C, 5H, 2N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UA
SCANS=1586
ADDUCT=[M+H]+
EXACTMASS=495.316796679688
FORMULA=N/A
SPLASH=splash10-03dv-1932200000-93d4338df9e416c12b8a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Elite
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.20335	266.3
53.70994	284.0
56.59923	307.5
56.78629	232.8
57.1777	262.7
59.83478	245.8
60.22116	274.8
60.98168	292.6
61.11041	264.5
62.25724	329.7
67.3215	283.0
69.49791	283.0
70.11198	276.7
71.08552	552.3
72.0388	283.2
77.47613	303.9
81.06958	1278.6
83.08533	306.6
86.5922	314.7
87.41832	292.3
88.21271	272.1
89.05978	808.2
90.08581	336.9
90.64984	281.7
93.06989	484.3
95.08482	1419.2
97.10053	1126.0
100.0332	301.2
100.5477	327.6
103.0388	1385.1
103.07523	304.1
105.06997	719.1
107.08519	1137.7
109.10094	1145.6
117.05455	434.8
118.04978	1897.0
119.08564	926.8
121.10079	1991.7
123.11697	1007.4
123.34206	291.3
125.05978	573.2
125.096	944.1
128.07024	350.2
131.08612	522.0
133.08614	876.2
133.10066	1551.6
135.11652	2494.2
137.1326	928.2
142.08572	341.2
143.06985	1714.6
145.10048	1487.9
145.26326	306.0
146.83388	277.6
147.11684	1579.2
149.09547	1581.7
149.13158	1411.9
151.11145	626.7
151.14859	903.9
153.12704	2961.9
154.86732	298.9
156.06683	489.7
158.08102	932.9
159.11684	1147.6
161.09665	322.7
161.1319	3370.4
163.11206	881.7
163.14819	1568.9
165.09183	517.4
165.12761	587.9
165.16362	292.2
167.10683	658.0
168.06482	1786.1
170.08182	432.0
171.1161	306.9
173.09593	519.7
173.13275	865.8
175.09811	301.2
175.112	573.7
175.14746	1395.9
177.11203	522.9
177.12782	762.2
177.16403	522.5
179.10718	556.8
179.14217	1878.8
184.09761	303.6
185.13194	1723.4
189.12703	337.4
189.16458	496.0
191.10692	861.4
197.13454	424.2
199.14745	1733.7
201.12746	632.8
201.16414	670.8
203.14259	1453.6
203.17946	1090.9
205.1946	695.9
207.13725	311.1
207.60365	344.1
209.11826	314.3
213.16464	693.6
219.13887	632.0
221.15398	1068.9
221.19106	987.6
223.14836	605.9
226.07086	477.3
226.14357	316.0
227.14296	840.2
229.15965	699.8
229.19574	846.6
237.14807	482.7
239.17778	286.5
239.51979	294.8
240.15919	610.2
241.15919	561.8
243.21017	676.6
245.15443	1092.1
247.17065	334.2
247.20526	860.5
259.16965	864.4
265.21771	349.7
265.47647	363.4
266.13895	346.1
282.17117	1072.6
283.24091	2266.2
301.25345	1067.7
307.24323	985.5
318.2775	1548.2
325.25116	2180.9
343.26212	5769.0
354.19028	515.5
361.27271	2621.2
362.19733	496.7
368.25711	537.7
378.29916	659.9
379.28699	697.7
386.26849	1024.1
400.28445	1069.8
404.27814	835.7
418.29401	1629.6
422.08987	316.7
428.2789	1273.7
431.91284	325.3
436.30487	2036.1
446.28952	1121.2
460.30743	1429.9
461.12003	325.5
462.82007	335.4
478.31436	1080.2
495.34323	301.3
495.82153	329.7
496.30869	3360.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UB
PEPMASS=496.326831
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 117.0425; sirius atomic difference: 4C, 7H, 1N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UB
SCANS=1587
ADDUCT=[M+H]+
EXACTMASS=495.319531192844
FORMULA=N/A
SPLASH=splash10-003s-2910100000-10ae1d3ea1c8fc1ba194
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.01881	1581.2
79.05458	4913.8
81.07009	13285.1
82.93311	2119.8
83.04931	4178.0
83.08575	2759.6
85.06504	1959.5
87.62244	1736.1
89.06001	9142.0
91.0545	3007.5
91.89194	2327.6
93.07027	9548.2
95.04921	3163.2
95.08563	12945.8
97.06526	4057.0
97.10114	5436.0
99.0807	2633.8
104.10724	2820.0
105.07012	6780.9
107.08555	10961.7
107.94798	1793.1
109.06516	6408.6
109.10155	10746.5
113.05969	2094.5
117.07025	3884.4
118.05032	5432.2
119.08595	10043.4
121.06515	4041.9
121.10159	14975.2
123.081	4113.9
123.11699	6075.7
125.0603	2847.2
125.09628	4216.7
128.07129	2364.0
129.06955	2211.2
131.08583	5893.5
133.0862	7291.1
133.10153	13215.2
135.08069	5199.7
135.11707	7784.5
137.09631	3692.2
137.13326	3653.7
139.07637	2820.6
141.09167	2708.4
143.07072	8263.9
143.08571	4316.1
145.06506	3033.3
145.10153	12420.5
147.08078	4571.4
147.11722	11942.8
149.09636	9603.9
149.13237	4681.2
153.12781	6420.3
157.08679	2503.9
157.10141	7742.5
159.11687	7457.5
161.0959	5921.0
161.13258	9694.3
163.11212	5034.0
163.14874	2614.7
165.09178	2780.4
165.12752	2492.3
165.81606	1917.8
168.06596	5986.0
169.10136	4508.3
171.117	5202.7
173.0963	2891.1
173.13306	8600.3
175.11229	3554.0
175.14832	3958.1
177.12663	2325.6
179.10687	2532.9
179.14409	3292.0
183.10239	2907.4
183.11742	3744.9
185.13281	7143.8
187.14879	4939.0
189.09213	2453.3
189.12901	2415.3
191.10771	4115.2
195.11772	2115.3
195.138	2429.1
197.13367	4080.4
199.14888	9915.9
201.12854	3017.3
201.16438	2766.7
203.10716	3047.2
203.14357	2418.9
203.18047	2233.0
207.13821	2706.3
213.12842	3323.8
213.16321	3658.8
219.13857	3152.9
226.33954	1998.0
227.1424	2893.4
227.17998	2346.1
229.19386	2909.3
232.09604	2301.0
245.15512	3366.6
259.17181	2608.4
259.20218	2112.1
281.18851	2370.0
283.17554	11951.7
283.24213	7018.8
307.24234	2801.6
325.25336	6355.6
343.2627	10645.7
361.27499	4098.7
400.28265	2263.7
418.29492	3953.2
428.27655	3359.2
433.29373	4065.7
436.30573	7081.4
442.29221	4223.0
446.29086	3359.3
460.30524	11327.5
478.31937	20513.3
496.33002	7841.5
496.41525	2303.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UC
PEPMASS=497.293118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 118.0088) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UC
SCANS=1588
ADDUCT=[M+H]+
EXACTMASS=496.285818404266
FORMULA=N/A
SPLASH=splash10-053r-3921000000-b4468c0753e9db42c65b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05485	30949.8
55.52531	1266.4
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57.03405	10325.6
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60.0814	6714.6
66.95293	1294.1
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69.034	6172.4
69.07033	45583.3
70.0737	3493.9
71.04958	12964.6
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73.06525	2689.8
74.09695	2779.4
79.05451	22663.0
81.07016	142896.1
82.07362	12995.4
83.04939	9009.6
83.08576	27727.7
84.08888	1452.4
85.02868	26256.5
85.06509	37553.2
86.03236	1415.4
87.04433	7362.8
88.03929	1565.0
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91.05439	22357.6
93.06464	2720.8
93.07008	40378.4
94.07346	2344.1
95.04941	13295.7
95.08569	91122.9
96.08893	7200.9
97.06495	18262.7
97.10141	62571.4
98.10487	9014.4
99.044	15439.0
99.0806	70197.5
100.08369	2360.7
101.06013	3151.1
101.07101	1965.9
103.03906	1883.9
105.03379	2156.0
105.07001	44594.5
107.0491	3093.2
107.0856	57663.4
108.08894	7002.3
109.06499	22458.0
109.10135	103439.1
110.10445	11923.2
111.04376	2099.1
111.08054	13882.2
111.11713	10583.3
113.05994	5399.1
113.09633	16453.4
113.44413	1401.7
115.0756	13352.8
117.07017	15514.4
117.09105	9755.3
118.07371	1463.7
119.08571	40534.2
120.08911	6135.4
121.06526	8892.4
121.10135	65858.6
122.02713	1519.2
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124.08407	2003.8
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126.0224	6443.7
126.09959	2312.1
127.07549	15767.8
127.11187	44581.7
129.07004	5718.3
130.04987	6586.5
131.07085	2980.4
131.08571	36787.2
132.08868	3522.0
133.08699	10931.6
133.10132	230966.7
134.10463	24241.8
135.08078	15143.9
135.11705	48305.0
136.12064	6288.6
136.6871	1400.1
137.05977	3493.9
137.0963	9095.7
137.13266	19158.9
139.07591	6379.5
139.11224	7335.9
141.01865	2532.6
141.09151	6682.1
141.1274	1464.0
142.07779	2355.1
143.07538	1510.2
143.08563	16617.6
143.10675	11198.2
144.10246	3268.0
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145.10141	100347.9
146.10446	14857.6
147.08081	7457.8
147.11699	66955.6
148.12068	8104.3
149.06012	5825.3
149.09671	10212.2
149.13284	66523.1
150.13638	5809.5
151.07535	6197.5
151.11188	12079.5
151.14845	9063.9
153.09135	11052.1
153.12721	2295.1
155.07127	2512.0
155.0858	3615.2
155.1067	8752.4
155.14325	14342.0
157.08873	2761.0
157.10149	78515.5
158.10471	14909.5
159.08119	5522.8
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160.12053	13406.9
161.09651	11508.5
161.13281	50265.3
162.0224	1822.5
162.13666	7491.2
163.0761	2280.8
163.11136	12681.2
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164.15237	1837.3
165.09103	14690.6
165.12778	9057.7
165.16405	9688.3
166.13136	2464.2
167.07072	1883.1
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169.08792	1930.9
169.10135	9276.6
169.12294	6811.8
171.11725	23278.6
172.12025	5497.2
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175.11227	16859.6
175.13416	2989.5
175.1483	23315.3
177.09116	3384.6
177.11328	2047.7
177.12744	5239.3
177.16441	10330.0
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181.08676	3318.2
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183.10179	17226.9
183.11732	13000.5
183.1375	1560.3
184.12085	1805.8
185.13278	21100.5
186.13673	2216.9
187.11174	7656.5
187.14832	32765.2
188.15126	3700.9
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193.12311	8546.5
193.15871	3577.6
195.10156	2315.7
195.11873	6394.0
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199.11177	3437.6
199.14874	24186.0
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201.12706	3371.2
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209.13339	7568.9
209.15355	2721.7
211.13231	5951.1
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212.15239	2757.7
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213.16402	26560.1
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217.09889	2641.6
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221.15402	6794.5
223.13165	2506.0
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227.18105	12204.1
228.18312	3006.9
229.1223	2031.9
229.1958	3670.1
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233.15387	6178.0
235.13315	8795.2
237.16589	1988.2
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243.17543	2203.5
243.21072	1892.6
247.16969	2340.4
251.18045	6471.3
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254.19849	36354.3
255.06961	2410.3
255.21103	50041.7
256.2132	16489.2
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268.21304	2690.2
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271.20462	2743.3
275.20218	1887.3
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279.16049	2046.5
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281.22549	3702.3
282.23056	1816.2
283.24197	114562.0
284.24463	27475.1
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295.18835	3097.5
295.2421	7367.3
297.25717	7228.3
303.23187	1673.8
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308.24561	17785.5
315.20505	2816.8
317.13379	2995.5
325.25461	5882.8
351.16278	85794.0
351.30466	2866.6
352.16611	37435.8
352.30829	11511.5
353.18036	40697.7
353.31964	15996.0
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354.32431	2058.6
363.30478	13639.4
364.30948	2123.0
377.1568	8631.3
381.20868	13468.7
381.31497	18485.7
382.2149	2719.7
382.31802	6307.5
398.31628	6633.3
399.32556	13894.4
400.32834	2834.5
405.20941	32587.2
406.21414	10322.1
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437.17935	16352.1
437.23056	2085.1
443.27573	2580.7
445.29486	9154.8
447.34555	13475.7
448.35196	2627.1
450.2746	1935.1
451.28732	9943.6
453.24545	1837.5
461.27264	3451.2
479.28351	44934.8
480.29022	13896.9
497.19672	19711.2
497.2868	11712.5
498.19907	2238.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UD
PEPMASS=497.292206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 118.0079; sirius atomic difference: 4C, 6H, 2O, 1S); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465476, "(6R)-2-hydroxy-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfate" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UD
SCANS=1589
ADDUCT=[M+H]+
EXACTMASS=496.28490588
FORMULA=N/A
SPLASH=splash10-001j-0896100000-b997129140bc3653f906
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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97.06895	89.0
97.10215	310.0
98.10586	75.0
98.99139	99.0
99.08544	170.0
103.06789	85.0
105.07192	1221.0
106.07607	95.0
107.05109	74.0
107.08775	2074.0
107.97999	70.0
108.01624	235.0
108.09038	172.0
109.10283	2446.0
110.10152	114.0
111.08528	138.0
111.11984	199.0
112.11826	111.0
113.05663	111.0
114.06765	260.0
114.10077	74.0
115.07259	83.0
117.07323	156.0
118.69849	67.0
119.08887	1510.0
120.00857	99.0
121.10324	1610.0
122.10603	119.0
123.08746	285.0
123.11873	845.0
125.09504	321.0
126.0236	3896.0
127.02728	70.0
127.07839	183.0
127.11499	2731.0
128.11241	370.0
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131.08765	960.0
132.09227	154.0
133.0123	72.0
133.10214	2244.0
135.08568	253.0
135.11757	2489.0
136.11932	202.0
137.10037	164.0
137.13293	334.0
138.02106	93.0
139.1198	68.0
141.13182	203.0
143.08969	421.0
143.11028	431.0
144.09273	185.0
144.11232	104.0
144.96486	70.0
145.06764	203.0
145.10263	4076.0
146.10696	458.0
147.11772	4102.0
148.12387	703.0
149.0668	72.0
149.09894	278.0
149.1344	2392.0
150.13513	319.0
151.07649	165.0
151.11168	308.0
151.14461	142.0
152.11324	91.0
153.13042	421.0
155.0928	168.0
155.11136	118.0
156.09947	79.0
157.10077	1160.0
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159.11913	4012.0
160.12364	514.0
161.06169	67.0
161.13474	3383.0
162.02065	194.0
162.13452	305.0
163.11696	461.0
163.14975	1377.0
164.06633	66.0
164.11116	94.0
164.15181	78.0
165.10001	86.0
165.1301	427.0
167.14677	133.0
169.10464	586.0
170.10588	171.0
171.05925	109.0
171.11806	1931.0
172.12605	373.0
173.13217	2808.0
174.13435	300.0
175.14871	3137.0
176.1501	203.0
177.06274	96.0
177.12827	1383.0
177.16426	717.0
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179.14557	204.0
181.10002	86.0
181.15817	175.0
182.16705	69.0
183.07523	70.0
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184.01184	68.0
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185.05676	81.0
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186.14038	433.0
187.11159	479.0
187.14935	3231.0
188.12109	165.0
188.15508	563.0
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499.27292	82.0
499.30255	133.0
499.36728	72.0
1932.97241	72.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UE
PEPMASS=497.292304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 118.008; sirius atomic difference: 4C, 6H, 2O, 1S); spectral match to CCMSLIB00005465476, "(6R)-2-hydroxy-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfate" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UE
SCANS=1590
ADDUCT=[M+H]+
EXACTMASS=496.28500428
FORMULA=N/A
SPLASH=splash10-0f8a-0695100000-ed39c851db24230df402
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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500.30441	68.0
1843.15637	66.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UF
PEPMASS=497.293738
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 118.0094; sirius atomic difference: 4C, 1H, 3F, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UF
SCANS=1591
ADDUCT=[M+H]+
EXACTMASS=496.28643769
FORMULA=N/A
SPLASH=splash10-00ls-0977800000-e9eaa7dee5c288cc7865
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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418.34372	161.0
423.23267	39.0
429.32449	14.0
437.77438	16.0
442.30338	43.0
443.3056	43.0
444.29391	43.0
451.22766	32.0
458.31757	20.0
460.25336	247.0
460.29443	54.0
461.26675	62.0
462.27762	94.0
463.2699	96.0
464.28516	46.0
464.70163	39.0
465.23511	22.0
467.32336	18.0
477.30261	32.0
478.25998	115.0
478.32022	22.0
479.28458	72.0
479.34305	61.0
480.29971	144.0
481.2872	38.0
494.30444	64.0
495.28629	37.0
496.27429	71.0
496.32901	21.0
497.22519	41.0
497.30582	46.0
498.25418	30.0
498.29498	76.0
499.21536	30.0
499.29443	94.0
500.29675	25.0
783.24133	41.0
870.36694	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UG
PEPMASS=498.284746
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 119.0004; sirius atomic difference: 3C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, 1H, 1N, 2O); spectral match to CCMSLIB00005465837, "2-((R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UG
SCANS=1592
ADDUCT=[M+H]+
EXACTMASS=497.27744582
FORMULA=N/A
SPLASH=splash10-03fr-0974300000-bfd7cd4975a4eed01e92
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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80.05813	96.0
81.07085	748.0
82.07391	105.0
83.04974	101.0
83.08718	312.0
85.06538	433.0
91.05476	345.0
93.07039	767.0
95.05313	80.0
95.08498	1025.0
97.06492	236.0
97.09989	158.0
99.04408	79.0
99.08074	387.0
105.04546	87.0
105.06991	1211.0
106.07036	82.0
107.04889	93.0
107.08512	1363.0
108.01138	918.0
108.08824	158.0
109.06288	134.0
109.10031	941.0
110.10693	77.0
111.08011	232.0
111.11475	87.0
117.06905	375.0
119.08566	1154.0
120.08808	99.0
121.06683	139.0
121.10038	1850.0
123.07969	331.0
123.11667	470.0
125.09565	542.0
126.02145	17060.0
126.0974	144.0
127.02545	387.0
127.1128	152.0
128.01819	631.0
129.07097	313.0
131.08511	1489.0
132.08917	121.0
133.10004	2338.0
134.10478	288.0
135.0806	529.0
135.11633	1966.0
136.12042	254.0
137.05959	80.0
137.095	539.0
137.13315	127.0
138.01994	98.0
139.11359	190.0
141.06941	131.0
143.08531	1037.0
144.09123	115.0
145.10039	2813.0
146.10489	327.0
147.07782	246.0
147.11636	3186.0
148.11957	601.0
149.09473	808.0
149.1313	1371.0
150.09767	90.0
150.13545	242.0
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155.08347	302.0
157.10071	2018.0
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160.12006	697.0
161.09595	370.0
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162.10416	75.0
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163.07111	90.0
163.1105	1034.0
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164.11427	92.0
165.09042	89.0
165.12607	344.0
168.0898	93.0
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170.10513	84.0
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176.15244	380.0
177.09427	96.0
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179.142	218.0
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187.14648	1821.0
188.15152	260.0
189.12604	1134.0
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190.16661	104.0
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191.14198	907.0
193.1524	94.0
194.04401	139.0
195.11505	357.0
196.12183	157.0
197.13185	1244.0
198.13673	107.0
199.14714	3990.0
200.15013	868.0
201.1245	265.0
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204.14488	144.0
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206.04793	171.0
208.06245	7121.0
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212.14928	556.0
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214.16431	832.0
215.09938	75.0
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216.18039	210.0
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228.14439	712.0
228.18105	574.0
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230.15997	321.0
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236.09081	159.0
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240.18271	169.0
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242.19849	477.0
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250.10527	97.0
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255.17256	682.0
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382.19949	325.0
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384.21814	171.0
385.21338	78.0
392.19009	80.0
394.20343	107.0
395.20444	75.0
399.32077	381.0
405.2037	114.0
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420.21405	191.0
436.12997	129.0
444.2438	94.0
445.24619	78.0
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460.24719	165.0
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462.13394	156.0
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463.15659	93.0
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464.27673	4459.0
465.28015	876.0
466.27765	222.0
478.25659	83.0
479.27768	1364.0
480.27628	1741.0
481.27927	452.0
482.28	286.0
496.15286	188.0
496.26367	150.0
496.32324	83.0
497.27289	109.0
498.25101	77.0
498.28885	87.0
500.27509	126.0
500.35953	121.0
502.29428	83.0
554.25293	91.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UH
PEPMASS=498.285612
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 119.0013); spectral match to CCMSLIB00005465013, "2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UH
SCANS=1593
ADDUCT=[M+H]+
EXACTMASS=497.27831158
FORMULA=N/A
SPLASH=splash10-0kdj-0973100000-0ed3bdf307f6d36b9efe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.04695	102.0
95.08598	1127.0
96.08342	135.0
97.06587	85.0
97.10166	115.0
103.05549	147.0
105.07208	1594.0
106.07312	85.0
107.05094	172.0
107.08522	1022.0
107.98621	95.0
108.01147	1088.0
108.09282	373.0
109.01382	134.0
109.06782	220.0
109.10078	1383.0
110.00644	76.0
110.07703	74.0
110.10207	89.0
111.07655	382.0
112.05776	76.0
117.06553	359.0
118.07254	185.0
119.0482	96.0
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120.08762	303.0
121.06915	333.0
121.10104	2321.0
122.08498	91.0
122.10098	237.0
123.079	303.0
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124.12345	90.0
125.04752	73.0
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125.97375	176.0
126.02148	14280.0
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127.02374	645.0
127.05713	77.0
128.01718	951.0
128.06087	165.0
128.11775	75.0
129.06938	340.0
130.07988	124.0
131.08412	1076.0
131.12971	74.0
133.06943	335.0
133.10121	3075.0
134.07399	116.0
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135.03093	99.0
135.07878	1196.0
135.11731	2239.0
136.0845	73.0
136.12215	104.0
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141.06851	135.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UI
PEPMASS=498.286166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 119.0019); spectral match to CCMSLIB00005465837, "2-((R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UI
SCANS=1594
ADDUCT=[M+H]+
EXACTMASS=497.2788664
FORMULA=N/A
SPLASH=splash10-06vr-0794200000-e67295ab2c6c0b21f6e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UJ
PEPMASS=498.286843
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 119.0025); spectral match to CCMSLIB00005465013, "2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UJ
SCANS=1595
ADDUCT=[M+H]+
EXACTMASS=497.27954313
FORMULA=N/A
SPLASH=splash10-06vr-0985310000-46575db3052eeecaf96d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UK
PEPMASS=498.288609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 119.0043); spectral match to CCMSLIB00005465013, "2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UK
SCANS=1596
ADDUCT=[M+H]+
EXACTMASS=497.2813085
FORMULA=N/A
SPLASH=splash10-0570-1964100000-93713048056812fb4c64
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=498.288121
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 119.0038; sirius atomic difference: 5C, 1H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UL
SCANS=1597
ADDUCT=[M+H]+
EXACTMASS=497.28082113
FORMULA=N/A
SPLASH=splash10-056r-1964200000-fe9b9c41a0f19dfc2868
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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1920.72559	164.0
1941.44568	216.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UM
PEPMASS=498.290329
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 119.006); spectral match to CCMSLIB00011429895, (((3a)-3-hydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UM
SCANS=1598
ADDUCT=[M+H]+
EXACTMASS=497.283028859151
FORMULA=N/A
SPLASH=splash10-0a4j-2932100000-f4ef82ddcc279ad5d14b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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58.72758	986.0
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78.47782	1017.9
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81.07018	12057.8
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83.04934	3326.9
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90.05511	1906.4
91.05437	2542.7
93.07005	10524.6
94.07333	1320.7
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95.08568	15585.9
97.06498	3885.5
97.1014	4658.1
98.06023	2651.8
98.98425	2781.4
99.04395	1578.1
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100.91558	1185.8
101.05988	2899.7
105.07005	10146.0
106.05009	1264.8
107.0495	1284.4
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111.08065	4271.0
116.07089	2653.4
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123.08057	6258.2
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125.05995	2133.9
125.09628	6015.2
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127.07551	2068.8
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128.01797	2954.2
131.07034	4684.5
131.08582	7481.0
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147.08096	1317.4
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159.11702	14757.1
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161.09663	2975.2
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162.13596	2772.5
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165.09131	2716.0
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167.08496	1347.8
169.10141	2475.9
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173.09117	1923.6
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199.14825	15335.3
200.15129	1910.3
201.164	10954.6
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204.0659	4768.9
205.06955	6541.0
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214.16692	1264.5
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225.16386	2848.7
227.14322	7266.3
227.17996	7046.1
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229.15887	3572.2
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241.19507	4054.9
245.15401	5452.8
249.16452	1429.4
251.09235	2802.5
251.18008	2927.1
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254.20015	1525.2
255.17484	2993.1
255.21129	4839.5
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271.20596	4460.4
272.64542	1385.0
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277.21753	1851.9
279.21036	1511.7
281.22726	2065.5
283.24219	1959.0
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293.22708	2212.0
295.20517	1554.2
297.22284	1632.6
299.23755	1651.3
307.2428	1557.5
309.25806	48429.5
310.26178	11412.9
311.23779	2234.8
313.12122	1426.9
319.24255	5773.1
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325.25369	1748.0
331.08157	2079.5
332.08551	2640.8
337.25345	17597.5
338.25644	5456.8
355.26352	27923.2
356.26755	8245.7
373.27386	2475.4
380.29541	1482.8
382.82236	1371.6
391.26462	2302.5
409.27356	5193.3
410.27881	2029.3
411.29163	1768.1
427.28455	4333.1
429.2999	2475.4
462.26791	4109.8
464.28204	1919.6
480.27832	19240.8
481.28137	5745.9
482.27774	1814.0
498.28952	1888.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UN
PEPMASS=500.30287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 121.0186); spectral match to CCMSLIB00005465555, "2-((4R)-4-((3R,5R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UN
SCANS=1599
ADDUCT=[M+H]+
EXACTMASS=499.29556976
FORMULA=N/A
SPLASH=splash10-03g0-0794300000-64b123651a6dae079e6c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.08606	1769.0
96.08799	134.0
97.06692	273.0
97.10136	118.0
99.0818	81.0
101.05873	66.0
103.05452	115.0
105.06994	2064.0
106.07534	179.0
107.08532	2947.0
108.01214	683.0
108.08935	336.0
109.01655	71.0
109.06609	132.0
109.1012	907.0
110.10732	245.0
111.08054	282.0
112.01414	75.0
113.09658	171.0
117.07092	345.0
119.08565	3332.0
120.08989	256.0
121.06238	175.0
121.10168	2324.0
122.1052	250.0
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123.1156	1112.0
124.12301	88.0
125.09538	459.0
125.13137	132.0
126.02158	27016.0
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127.02377	853.0
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128.01756	1269.0
128.0636	111.0
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130.07437	78.0
131.08569	1713.0
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133.10072	6103.0
134.10243	379.0
135.07841	399.0
135.11658	5242.0
136.08015	82.0
136.12056	612.0
137.09575	716.0
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139.10193	106.0
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140.11368	63.0
142.07712	186.0
143.0854	2013.0
143.33617	63.0
144.09006	324.0
145.10089	4440.0
146.10486	780.0
147.08287	135.0
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147.15121	64.0
148.00131	86.0
148.08797	69.0
148.12077	691.0
149.09532	1226.0
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150.13914	606.0
151.11208	822.0
151.14868	79.0
152.11447	76.0
153.07372	88.0
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157.10101	3391.0
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160.09444	64.0
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161.09598	598.0
161.13264	7856.0
162.13608	1063.0
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165.07074	115.0
166.12369	97.0
167.09081	74.0
168.0974	82.0
169.10025	1489.0
170.10367	185.0
171.08009	103.0
171.11613	2780.0
172.12077	655.0
173.0946	293.0
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174.13817	640.0
175.1114	2664.0
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176.14975	727.0
177.12709	4792.0
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178.05199	133.0
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180.03299	733.0
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182.10413	78.0
183.11626	2532.0
184.11954	714.0
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186.13515	917.0
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230.16083	736.0
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498.2858	151.0
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BEGIN IONS
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503.22339	1882.8
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BEGIN IONS
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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002UP
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502.4007	1288.0
503.31516	76.0
503.3696	334.0
503.40472	666.0
504.35641	87.0
504.41818	757.0
505.42065	241.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UQ
PEPMASS=503.314789
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UQ
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ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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65.92542	1132.3
67.05447	1502.0
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73.63921	1310.7
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81.07009	8959.1
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119.08562	6074.2
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121.10119	11291.6
123.08047	1198.4
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128.01747	6937.7
133.10107	8697.7
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176.15129	2397.4
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187.14778	3235.0
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199.14835	6545.9
201.16414	32851.7
202.16701	2133.3
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213.16418	1672.8
215.14319	2348.7
215.18002	9040.3
216.18169	1875.7
217.15886	2133.4
225.16403	1848.3
229.15814	3358.6
243.17589	1968.2
248.09381	1629.5
274.11102	2858.3
281.2247	6080.1
283.24167	35239.3
288.12701	7434.7
297.25833	1726.5
300.12598	2999.3
307.24115	18830.5
325.25299	48165.9
326.25757	2690.7
327.15759	1731.8
368.18854	2802.1
439.9509	1803.9
450.26785	192609.8
451.2706	26583.3
466.28473	11783.8
467.28488	4656.2
468.27847	16058.1
529.29395	1923.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UR
PEPMASS=503.31449
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 124.0302; sirius atomic difference: 5C, 4H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UR
SCANS=1603
ADDUCT=[M+H]+
EXACTMASS=502.307190019118
FORMULA=N/A
SPLASH=splash10-0udi-0222900000-99f6121edea4e88dd270
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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50.14092	40108.7
60.18246	14120.5
81.06146	14821.4
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92.58217	64604.2
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98.03449	16206.5
107.08622	20821.5
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119.55662	15926.0
121.10121	39049.5
126.02204	185119.0
133.10085	37100.6
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135.11696	56179.5
147.11679	38982.4
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149.1331	22112.4
159.11655	34806.8
161.13226	58905.3
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175.14867	116257.3
187.14832	41058.4
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199.14897	30671.6
201.16312	218291.4
202.16731	41325.8
203.18071	19168.7
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215.14355	37059.0
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217.1593	20998.8
229.15916	26921.6
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248.09435	49416.3
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265.19519	31583.4
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283.2413	246169.1
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288.12747	50084.3
297.2579	42041.7
300.12646	38340.1
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325.25201	425486.9
326.25632	101962.0
353.24661	35215.7
368.1886	29718.5
371.25717	45508.6
450.26672	2190990.8
451.26968	748417.1
468.27621	242044.1
469.28024	68381.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002US
PEPMASS=503.31302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 124.0287; sirius atomic difference: 5C, 4H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002US
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002US
SCANS=1604
ADDUCT=[M+H]+
EXACTMASS=502.305720198664
FORMULA=N/A
SPLASH=splash10-0uk9-1448900000-079195065c82ef6d10ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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50.02953	20794.3
50.14089	5927.7
53.61026	5173.0
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62.45583	5053.6
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149.09558	6597.3
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199.14749	13493.4
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213.16411	10208.6
215.179	15487.4
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243.17426	26720.4
248.09369	6785.6
261.18524	21940.5
265.19461	8139.1
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283.24081	68077.4
284.24496	20374.9
288.12769	8503.2
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353.24661	81381.6
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384.83267	6146.9
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468.27679	57359.2
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485.28961	8649.3
486.26981	23708.5
503.30222	11594.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UT
PEPMASS=503.312805
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 124.0285) [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002UT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UT
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EXACTMASS=502.305505175781
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MS2_EXPLAINED_INTENSITY=N/A
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147.11646	5533.1
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175.14824	4549.1
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283.24225	20200.9
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325.25201	22946.3
326.25565	7080.6
371.25592	8195.6
450.26694	103262.8
451.27081	47665.5
468.27539	6481.1
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503.29553	7162.4
504.3096	62553.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UU
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 124.031; buddy atomic difference: 10C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002UU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UU
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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124.36382	1078.5
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148.00441	2441.5
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157.22791	1092.8
159.11717	2594.9
161.13246	3562.3
163.11221	1385.4
173.13255	1444.1
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187.14864	1618.2
197.13303	1638.1
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203.17937	1582.2
211.14876	1192.9
215.1431	1308.6
215.17973	4554.5
229.15889	2190.7
241.19577	1243.3
262.66672	1201.1
274.1098	1275.3
275.73944	1200.6
281.22644	2304.5
283.24237	13888.2
284.2449	2054.5
288.12656	2919.2
297.25656	1535.3
300.12717	2019.5
301.70908	1290.2
307.2421	6867.2
325.25296	12698.4
326.25647	3746.5
333.06717	1300.9
340.16016	1336.5
364.29593	1376.2
450.26773	45489.6
451.27139	12998.2
452.26932	2096.9
458.06598	1249.0
466.21503	1383.4
466.2832	1265.8
468.27826	2731.2
485.68069	1530.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UV
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UV
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EXACTMASS=502.306466872364
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SPLASH=splash10-0udi-1655900000-11b681b68fbe5a54cf90
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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189.16318	13465.2
191.1434	3470.6
191.5878	1314.2
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197.1329	3049.7
199.14851	8284.7
201.12753	2359.4
201.16257	64570.1
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203.1795	12202.3
205.12219	1413.3
205.15842	3312.9
211.14738	5557.9
213.16371	3187.9
215.14207	12031.3
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217.15648	5623.5
219.17351	1681.3
221.15324	2615.3
225.16521	2275.2
229.15877	10861.1
229.19521	2779.2
231.17253	3017.6
234.0798	1401.8
239.17836	1858.8
243.1741	9825.1
245.04816	2695.8
247.16827	2440.4
248.09546	13078.0
251.17822	1930.5
260.09222	1613.6
265.19455	6553.0
274.11249	18256.8
276.1254	1770.0
281.22549	9190.9
283.20844	2665.2
283.23987	74506.7
286.10986	8615.9
288.12527	20029.2
297.25739	6882.7
300.12573	14013.0
301.24884	1717.8
302.14343	6977.3
307.24219	44542.5
314.13977	7099.9
316.16141	2130.3
325.25095	180403.9
326.25497	2527.4
328.15793	6810.3
330.17429	1860.6
340.15924	8989.9
342.17328	5305.7
354.17374	2938.6
368.18515	11014.2
382.98364	1678.2
391.29828	2488.0
409.31018	2483.9
413.33719	1620.1
432.2536	8757.6
450.09842	1806.0
450.27042	483702.9
451.26758	13538.5
455.31454	1820.9
463.26782	3061.4
467.32291	1579.0
468.27057	9348.5
503.17935	28931.4
503.28857	22538.1
504.18805	1749.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UW
PEPMASS=503.314285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 124.03; sirius atomic difference: 5C, 4H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UW
SCANS=1608
ADDUCT=[M+H]+
EXACTMASS=502.306984988544
FORMULA=N/A
SPLASH=splash10-0kn9-3922000000-6c24b0dccf3d80a15272
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.45912	1002.4
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55.4599	1212.6
56.98149	1008.1
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60.45892	945.7
63.84121	1185.5
64.40878	982.0
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66.01188	994.1
67.05463	3608.6
68.94082	1092.7
69.07028	4514.7
70.06554	5875.3
71.04958	2704.5
72.08121	3025.3
74.06017	1496.5
78.10318	1246.6
79.05452	3162.6
81.07018	14200.7
82.54984	1125.3
83.04934	4568.0
83.08575	1419.2
83.99259	993.6
84.08105	4214.0
84.50483	1193.9
85.06509	4664.9
86.09669	7559.3
91.05436	1999.4
93.07005	9212.5
95.04924	5394.7
95.08576	11355.7
97.06499	4315.1
97.10136	1872.1
99.04441	1547.2
99.0806	3401.1
99.66301	1110.0
100.07589	1576.8
101.05992	2201.8
105.0702	6900.2
107.08575	11129.1
109.06506	6036.1
109.10146	10385.3
109.38617	1216.0
111.08059	4418.1
113.05984	2244.4
114.09137	2238.3
115.96876	1256.1
116.07079	5006.7
117.07012	1993.8
118.08654	1567.4
119.01248	1271.2
119.0857	9139.2
120.08098	7711.6
121.0649	3108.1
121.10136	12347.0
122.10492	1317.1
123.08069	4564.6
123.11707	4174.3
125.06013	1395.5
125.09631	5351.4
126.02215	11973.9
127.07555	2446.4
127.11193	2602.6
129.06998	2086.1
130.05029	2444.0
131.08578	4506.9
133.10127	6992.8
134.09654	6204.5
135.0807	4329.5
135.11687	7475.5
137.09645	5318.9
139.07565	1929.8
139.11194	2844.2
141.05502	1379.2
141.0912	2093.0
143.08572	3766.5
143.10692	3313.3
145.10147	8942.1
147.0808	2632.9
147.11722	7616.0
149.09639	5550.7
149.13255	3470.9
151.07542	2964.7
151.11203	4018.4
153.09152	3020.2
155.1069	2899.2
157.10149	8556.8
159.11719	10667.0
161.09647	4128.3
161.13306	5982.2
162.11244	1535.5
163.07574	1775.9
163.11197	3739.6
163.14825	1866.0
165.09103	6822.5
165.12762	2446.8
166.08646	2092.1
167.07091	1561.7
169.1011	1340.4
171.1171	3837.1
173.09641	1511.3
173.13261	4827.9
175.11253	2507.2
175.14828	5549.3
177.09102	2252.1
179.07027	1827.9
180.10182	2713.7
182.11728	1221.8
183.11713	1667.3
185.13278	4611.1
187.05608	1187.1
187.14841	3021.1
189.09148	2122.4
189.12762	1604.3
189.16425	2220.1
191.10345	1441.1
191.14314	2072.7
193.08572	1718.1
197.13248	4175.3
199.14841	4430.5
201.16417	7250.3
203.10709	2310.1
203.14348	2026.1
205.12268	2780.4
209.13307	2497.2
211.14864	2747.8
213.16412	2133.4
215.10692	1518.0
215.14328	2196.8
215.17938	2891.0
217.12271	1578.1
217.15839	1907.9
225.12686	1690.8
225.16444	2777.9
227.14337	1915.2
227.17943	1486.0
229.15889	3590.7
231.11336	11063.0
231.13976	1585.8
237.12737	1593.8
237.16342	1291.4
241.19589	2235.2
243.17531	2803.0
251.17908	1715.5
253.19574	2081.3
269.15356	1824.1
275.20111	2256.2
277.21634	1751.5
283.20596	1474.4
283.24261	4786.3
289.54877	1369.4
293.18771	1507.9
293.21167	2721.4
295.12979	2509.0
305.2482	1578.6
307.22675	2310.6
307.24283	3956.7
309.1868	1446.4
323.23755	1302.3
325.2529	5987.3
333.22247	1482.4
335.23712	3344.6
346.76755	1437.9
351.23279	3040.0
353.2482	13068.1
354.25153	4895.2
369.24295	10268.5
370.24606	5085.2
371.25867	13411.3
372.26273	1473.9
411.48346	1428.4
422.29028	2620.7
423.29318	2333.2
450.26837	10541.8
451.27112	3749.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UX
PEPMASS=503.315329
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 124.031; sirius atomic difference: 4H, 4N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UX
SCANS=1609
ADDUCT=[M+H]+
EXACTMASS=502.308028507683
FORMULA=N/A
SPLASH=splash10-0udi-2942400000-8e4a28c4b3be69c082ff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.01545	744.9
55.01833	1363.9
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56.05008	814.2
57.03391	959.2
57.07042	1863.5
59.04964	1195.1
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60.04486	890.9
61.79778	862.8
67.05462	10667.4
69.03387	3678.7
69.07026	9825.7
70.06544	11312.9
71.04948	5097.4
71.08579	1612.0
72.08109	5610.3
73.79816	1035.2
79.05446	8262.2
80.20865	861.1
81.03365	1566.7
81.07007	38063.0
82.07327	1423.6
83.04929	7039.2
83.0857	7820.7
84.08095	16781.4
85.06492	5826.5
86.09656	26973.7
87.09976	1616.4
88.73545	911.7
91.05425	10776.9
92.77488	959.4
93.07001	24955.7
94.07336	3671.5
95.04929	9007.7
95.06055	1040.5
95.08564	42009.1
95.08868	1555.3
96.089	2155.8
97.06502	9797.0
97.10139	6934.0
99.04408	1816.7
99.08049	6108.0
100.02171	997.8
101.05983	2402.1
102.0551	1443.3
103.0388	1152.3
104.10712	1781.2
105.07015	25290.8
106.07343	1207.5
107.04944	4374.7
107.08575	50418.8
108.01157	1544.4
108.08912	2205.4
109.06514	8624.1
109.10149	26310.3
110.07154	5075.8
111.08076	15936.5
113.06007	2189.8
113.09626	1358.1
114.06651	4991.0
115.0867	1323.3
116.0707	3935.3
117.07014	5504.5
118.0866	1517.8
119.08593	29363.6
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120.08112	7563.7
120.08933	1098.8
121.06507	7854.4
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123.11713	10825.2
125.06022	4647.6
125.09648	8696.1
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126.84655	970.5
127.02591	1822.2
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127.11227	1930.7
128.01826	4383.5
128.07112	1297.3
129.07034	1335.5
129.10269	1081.4
130.0867	2133.8
131.08607	15475.9
132.07727	2165.9
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133.06516	1614.9
133.10165	37109.6
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135.11736	36169.5
136.07625	1199.0
136.12071	2389.8
136.91791	1104.6
137.0464	5243.5
137.09668	12200.8
137.13293	2346.8
139.11227	5798.8
141.09146	1343.4
142.02669	1263.5
143.08595	6556.9
144.06604	1259.8
145.10164	28327.8
146.10486	2083.8
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148.00438	16444.8
148.12074	4369.8
148.55438	1114.2
149.09637	16615.4
149.12726	1696.1
149.13284	28853.8
150.13611	2108.6
151.07581	1363.0
151.11206	4960.0
153.09117	1393.5
155.08582	5472.5
155.1075	1167.8
156.07713	1093.2
157.09528	1570.1
157.10138	18228.6
158.10458	1286.0
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159.11705	32966.5
159.28471	1011.0
160.1203	2308.8
161.09628	12955.1
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162.13589	6358.0
163.11177	22314.2
163.11803	1301.3
163.14833	19807.9
164.15198	1844.5
165.09135	4505.9
165.12776	4987.1
166.08691	965.6
167.07054	1362.5
167.10699	3918.8
167.31555	1130.2
168.10287	1287.2
169.10146	6165.8
169.29068	969.4
171.11717	13710.2
172.12045	1403.2
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173.133	34586.0
174.13635	2408.1
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175.14859	59716.1
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177.09178	1123.3
177.12778	17961.7
177.16411	6156.1
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188.15167	1393.6
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190.16776	3731.4
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191.14371	14725.3
192.7473	896.9
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199.1124	1536.0
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201.12836	10933.2
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203.17987	9395.5
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504.33633	3892.8
505.28079	1218.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UY
PEPMASS=503.314628
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 124.0303); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UY
SCANS=1610
ADDUCT=[M+H]+
EXACTMASS=502.307328005169
FORMULA=N/A
SPLASH=splash10-0fc0-1940000000-a3839e044edc97ff51bb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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123.08049	18854.8
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133.1011	230940.7
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146.10434	3775.1
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148.12029	3558.6
149.09602	77419.6
149.13235	170389.0
150.02217	10280.8
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155.08493	21667.3
157.06038	3256.5
157.10109	49682.1
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160.12057	3231.4
161.09613	42873.1
161.13229	244711.3
163.11148	122556.8
163.13396	4877.9
163.14792	100794.7
165.12753	3994.1
168.03206	5768.8
169.10074	17976.2
171.11673	45567.8
173.13234	170573.2
175.11195	52265.3
175.14796	255719.3
177.12743	31312.1
177.16347	18597.3
178.05348	3648.4
179.14247	3951.0
181.10106	3509.3
183.11688	30733.4
185.13235	89944.4
186.13658	3355.4
187.11215	7208.2
187.14786	152099.5
189.12717	20880.4
189.16365	97675.2
191.14285	10418.5
195.1169	9064.7
197.13222	61175.3
199.14784	137699.8
200.15138	3893.1
201.12617	15171.4
201.16357	533619.6
203.14287	31318.6
203.17937	23049.2
205.15799	7879.7
206.08366	4282.5
208.0631	9469.2
209.13179	14192.1
211.14801	53625.4
213.12808	4739.8
213.16347	81964.3
214.17085	2716.1
215.14359	80181.7
215.17902	162832.0
217.15854	45032.6
217.19357	12758.3
222.0798	5445.2
223.14777	12238.4
225.14348	5007.2
225.16367	63497.6
227.17908	44280.0
229.15857	55008.3
229.19389	18077.7
230.08473	3388.4
231.17465	27033.4
234.07872	5590.3
236.09424	5678.2
237.16402	20449.4
239.17891	20209.2
241.19485	25994.1
243.17424	61697.9
243.21051	11006.4
245.18964	3504.5
248.09473	34139.6
251.17874	42071.6
252.18658	3035.5
253.19411	13132.4
254.20224	15196.9
255.17474	7226.1
255.21004	25322.3
256.21375	10763.5
256.48645	3309.7
257.1897	12184.4
259.20593	3032.5
260.09305	5497.5
262.10983	16405.0
265.16858	1796.9
265.19485	54136.3
267.21021	15729.3
269.18829	15060.0
274.11053	32120.8
276.125	7867.6
279.21069	11113.5
281.22586	89141.3
282.2276	3555.5
283.24152	530512.6
286.11047	18749.8
288.12576	41816.9
297.22363	5742.1
297.25665	27734.9
300.12509	24477.0
302.14087	10272.9
307.24155	213356.1
314.14313	5318.5
316.15848	5468.5
323.23532	4064.3
324.23822	4496.0
325.25211	213624.5
328.15747	6401.0
330.17322	3736.4
340.15952	6339.3
342.17422	10374.1
354.17258	5459.0
368.18896	6662.5
427.93457	3096.6
432.25275	7775.2
450.26572	23376.4
488.26559	2848.3
511.33981	2885.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002UZ
PEPMASS=503.315065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 124.0308; sirius atomic difference: -1C, 8H, 8O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002UZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002UZ
SCANS=1611
ADDUCT=[M+H]+
EXACTMASS=502.307765433322
FORMULA=N/A
SPLASH=splash10-05ai-2943100000-ec44205f2476c3709999
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.63082	1059.2
52.71045	1079.1
52.82643	1064.7
55.01834	1511.7
55.05479	4994.8
56.05258	1175.6
57.034	1457.3
57.07039	2254.1
59.0497	2224.6
59.26633	1275.0
62.06047	1422.9
62.67237	1085.0
67.05467	9609.4
69.03393	2267.9
69.07027	10505.3
70.06551	5944.0
71.04957	5022.4
74.06036	4702.7
74.0965	1450.7
79.05448	4783.1
81.03374	1682.1
81.07014	26258.1
81.40486	1115.3
81.89162	1320.9
82.07353	1344.3
83.04941	6539.1
83.08573	3426.1
84.08095	5802.8
85.02861	1651.0
85.06499	8369.5
85.0843	1353.2
86.0966	7961.6
89.03817	1346.0
90.73775	1336.7
90.96048	1477.7
91.05432	3437.9
93.06998	20131.7
95.04922	8883.7
95.08563	25716.8
96.08901	2019.1
97.06505	8234.4
97.1013	4187.0
99.04416	3685.7
99.08048	3921.7
101.05978	3641.5
105.07007	12546.4
106.07316	1480.9
107.04906	1545.7
107.08565	26831.2
107.27621	1465.9
108.05273	1866.1
108.08887	2651.6
109.06487	12432.6
109.1013	24117.2
110.07178	1328.3
110.10456	1491.7
111.04424	2527.3
111.0805	8138.1
111.33448	1265.3
112.08374	1361.6
113.05978	3071.6
113.09612	1585.9
116.07075	10401.6
117.07007	3064.2
119.08566	18091.6
120.08085	11004.5
120.08914	1275.4
121.06494	3965.5
121.1013	19558.0
122.10473	3281.8
123.08065	12097.7
123.11687	10083.2
125.05982	1639.5
125.09634	10006.9
126.01771	1463.4
126.02206	23242.9
127.07547	2504.4
127.11194	5334.4
129.07019	1866.8
131.08565	8359.5
132.10178	1469.4
133.10129	23687.8
134.09666	1853.0
134.10489	2519.6
134.7934	1408.7
135.08066	8101.0
135.11699	13164.4
137.06003	2549.4
137.09625	7841.7
137.13246	2235.0
139.05786	1273.5
139.07573	3258.4
139.11212	7672.8
141.07349	1392.5
143.08577	6691.3
143.10693	8542.6
144.08092	2495.7
145.10138	18178.5
146.1049	1550.2
147.0804	2987.1
147.11707	19411.7
148.12033	2723.5
148.66461	1313.2
149.0965	10232.5
149.1326	12628.0
151.07568	4134.0
151.11212	6923.9
153.09125	1826.8
153.12729	1786.1
153.90904	1462.5
155.07066	1858.1
155.08583	3213.8
155.10686	2988.4
157.10147	14022.9
159.11694	16924.6
161.09622	4984.0
161.13261	12577.7
162.11267	1771.8
162.13632	2083.3
163.03896	2252.7
163.11201	6116.0
163.14844	4659.8
165.09131	10996.7
165.12706	3144.8
166.08641	2165.1
167.10687	3341.9
167.6767	1262.9
168.11006	1337.7
169.10144	2644.1
169.12257	1476.5
171.117	8013.6
172.12033	1600.9
173.09677	2426.5
173.13254	10133.3
175.07555	1804.4
175.11235	6988.6
175.14853	10026.3
177.05504	1424.4
177.09128	3231.1
177.1277	2029.7
177.16396	2530.0
179.07004	3243.8
179.10692	3160.2
180.10201	3582.7
181.12231	3696.1
183.11681	6555.3
185.09622	2991.0
185.13257	7713.7
187.11206	3974.7
187.14827	8962.2
189.09123	2385.2
189.12744	3826.8
189.16402	3437.1
191.10275	2209.7
191.14339	3137.8
193.08592	1516.7
193.12236	3309.6
195.11707	2174.6
197.13275	6140.7
199.11157	2056.8
199.1483	8328.1
201.12735	4270.7
201.16371	14241.5
202.1671	3307.0
203.10683	5350.4
203.14323	3814.1
203.17957	2944.0
205.1228	6429.8
207.13795	2460.6
208.06079	1968.6
209.133	9005.4
209.15405	1431.0
210.13614	2921.8
211.14847	7395.0
212.15204	1530.1
213.12498	2236.7
213.16357	5672.3
215.10687	3439.2
215.14337	6999.4
215.1795	3520.4
217.12224	3465.7
217.15855	1732.4
219.13741	2325.0
219.17462	2785.1
223.14819	3507.6
225.12793	2382.2
225.16386	4686.6
227.14352	5257.2
227.17967	2687.6
229.1225	1655.5
229.15894	11313.5
229.19583	1764.5
230.16284	1549.7
231.11305	44748.3
231.13812	2944.0
231.17485	2530.0
231.51466	1420.2
232.11662	4927.4
233.15422	3005.4
235.09697	1753.3
235.14835	2609.5
235.16928	1656.4
237.16457	1559.3
241.12222	2923.2
241.15683	2288.2
242.16249	1457.9
243.13831	2511.4
243.17485	5002.0
245.15384	3213.4
245.18983	1969.1
246.15842	1650.6
247.1344	1467.0
247.16949	2082.6
248.09517	1642.0
251.17999	3277.9
253.15858	1765.9
253.19456	3168.4
255.21114	1389.2
259.16986	1566.5
261.18533	3130.2
265.19504	2429.9
267.17377	2008.2
269.15378	1959.0
269.18942	1572.9
270.46552	1364.7
271.1694	2817.2
271.20602	1713.6
274.11069	1831.1
275.17957	2029.4
276.81085	1287.5
277.14221	1685.9
277.15768	1730.1
277.19513	1543.6
281.19012	1947.4
283.24246	14530.2
284.246	3072.4
288.12668	2510.2
289.05099	1372.0
289.25211	1462.5
293.19061	2565.8
295.12793	3132.4
299.20114	5180.6
300.12732	2115.9
300.20483	2152.2
307.24228	8262.0
309.18573	1529.3
309.22134	2113.1
310.1933	1488.6
311.20068	1612.2
315.21057	1971.6
317.22751	3213.7
325.25284	14010.4
326.2562	4857.7
333.22098	7531.3
334.22531	3665.0
335.23758	6766.4
336.24026	1868.2
351.23227	11682.0
352.23526	5811.8
353.24771	22663.8
354.25128	2441.9
359.01611	1424.3
362.03021	1453.5
369.24292	44628.3
370.24625	27942.9
371.25909	32057.7
372.26151	4544.9
387.25229	5782.3
388.25546	3047.6
389.26935	2355.4
405.26367	1711.9
422.2912	15020.8
423.29407	6270.5
450.2381	2692.9
450.26788	39772.1
451.27124	10872.1
468.27872	3318.2
500.25674	1715.5
503.297	2879.2
503.33414	1745.8
505.3154	1511.7
506.91571	1505.9
513.1759	1411.8
531.37061	1513.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002V0
PEPMASS=503.315432
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 124.0311) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002V0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002V0
SCANS=1612
ADDUCT=[M+H]+
EXACTMASS=502.308131937547
FORMULA=N/A
SPLASH=splash10-0udi-2924100000-6600b270eba3171b1b17
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.70741	872.4
55.05478	2726.1
57.07035	986.6
58.84024	1168.4
67.05477	1568.5
67.7744	1126.3
69.0704	1891.3
71.04954	1184.0
79.48308	1319.0
81.07016	9459.0
83.04949	1759.2
84.08093	1840.8
84.87558	1351.7
85.02876	2047.7
85.06508	1260.0
91.89018	1338.3
93.07011	6553.1
95.0494	1322.0
95.08566	8719.3
96.1804	1017.7
97.06515	2724.6
97.10143	1415.2
99.0443	2011.4
99.08065	1428.2
99.78242	1035.3
100.50487	1003.8
101.05988	2397.4
105.07003	5449.4
107.08567	10039.4
109.06505	3302.3
109.10144	5388.3
111.04427	1216.9
111.08065	2190.7
113.05984	2157.5
113.09627	1127.7
115.45708	1104.5
116.07082	2384.2
119.08572	4094.3
119.34679	1069.1
120.081	1875.3
120.6539	1122.2
121.06496	1937.5
121.10148	6490.6
121.81063	1060.5
123.08067	3164.2
123.11705	1695.6
125.09616	1837.1
126.02208	6927.9
127.11198	1495.4
129.07018	1338.8
129.19144	1310.7
131.08565	3345.8
133.10164	6333.8
134.74315	1195.4
135.08063	3474.9
135.11699	3112.4
137.09634	2926.3
139.1118	1201.6
143.08589	2248.0
143.10646	1091.7
145.10152	4949.8
147.08058	2072.5
147.11688	6207.8
148.00385	1381.6
149.09636	3651.1
149.13271	1991.3
151.07539	1744.4
151.11215	1791.3
155.08575	2133.0
155.3562	1211.4
157.10138	6593.7
159.08105	1425.5
159.11691	8553.8
161.13297	4936.9
162.11281	1556.1
163.11218	3274.6
165.09151	3804.2
169.10127	2689.3
171.11711	4453.4
173.13277	3052.3
175.11189	3384.1
175.14839	2321.2
180.10214	3041.2
181.12338	1602.4
183.1171	3398.6
185.13222	2693.1
187.11195	2866.5
187.14796	1867.5
189.12787	1967.4
197.13222	2132.9
199.14827	4945.8
201.16393	3176.3
203.14322	1811.6
205.12248	1635.4
209.13283	4704.8
211.1479	2666.3
213.16441	1739.7
215.14311	1716.1
220.06377	1355.0
223.14816	2291.3
225.16426	2270.2
227.14333	3742.6
229.15919	2830.2
231.11346	8938.9
232.11673	1973.0
235.14883	1598.5
241.15887	1367.6
243.17508	1633.3
245.15396	1941.8
253.15903	1764.5
253.19481	3577.8
256.45624	1315.0
264.78415	1307.5
283.24258	2554.7
289.15472	2324.8
293.21222	2120.6
299.20053	2154.5
307.24313	2117.8
317.22711	1821.5
325.25317	5073.6
333.2215	2155.7
335.23743	5076.1
351.23236	4550.0
352.23605	2470.6
353.24811	25878.7
354.25201	3194.6
369.24307	12620.3
370.2468	6229.6
371.25897	14922.0
372.26166	3972.9
387.25266	2548.7
388.25717	1261.7
389.26984	1561.7
404.168	1233.6
407.27536	1313.8
422.29102	4930.9
423.29312	2106.9
450.26764	13322.7
451.27234	1872.0
505.315	1456.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002V1
PEPMASS=503.316132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 124.0318; sirius atomic difference: 5C, 4H, 2N, 2O; buddy atomic difference: 10C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002V1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002V1
SCANS=1613
ADDUCT=[M+H]+
EXACTMASS=502.308831591797
FORMULA=N/A
SPLASH=splash10-0uka-3911100000-d69759008c83d6458f45
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.79668	953.6
52.43687	949.8
55.05468	1193.2
55.73576	1084.5
56.75028	954.1
56.8434	869.0
58.13536	986.8
59.13974	1148.9
62.72092	984.4
69.07021	1314.1
77.0743	1037.7
81.07002	2334.3
83.08575	1242.1
84.84273	1004.4
85.02838	1590.4
86.09673	2880.9
92.93778	995.3
93.07011	1986.3
95.08565	3637.9
97.06491	7851.4
99.04417	4570.0
101.05961	1263.8
107.08568	3739.4
108.0526	1243.9
109.06508	4679.3
109.10146	2939.4
111.04424	1546.9
111.08066	2552.7
113.05988	2789.2
115.07576	2569.6
120.44029	1214.2
121.10139	5578.7
122.15853	1177.9
123.08057	9182.7
125.06007	1643.2
125.09639	1923.1
126.0223	7266.6
132.10214	2127.8
133.10153	1862.5
135.08104	1397.6
135.11717	2613.5
135.64824	1220.9
137.03128	1174.3
137.09654	2826.8
139.07558	3212.0
139.1122	2036.5
141.09157	1245.6
146.64969	1231.2
148.00415	2537.7
149.09641	2023.5
149.13254	2268.5
159.11696	2033.5
161.133	1658.5
163.14818	1110.2
163.28963	1199.5
165.09135	2108.5
169.08624	4049.2
175.14848	2633.0
179.10736	2066.7
183.10222	1465.6
187.14853	1375.8
189.1649	1325.0
193.12329	1418.3
201.16454	6238.3
215.17953	1779.9
243.17462	2331.7
254.6909	1257.8
283.24179	3647.8
286.07532	1290.1
297.66522	1323.1
307.24332	2118.2
308.22141	2079.6
325.25333	3789.3
325.93329	1265.9
326.23242	1620.5
348.35251	1224.4
436.2424	1596.2
450.26782	13798.2
451.27115	4788.2
502.33032	1275.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002V2
PEPMASS=504.210454
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 124.9262) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002V2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002V2
SCANS=1614
ADDUCT=[M+H]+
EXACTMASS=503.203153610062
FORMULA=N/A
SPLASH=splash10-0fk9-1859110000-370c1ee2da4b4c434f53
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.43658	675.6
55.05476	1435.0
57.6226	664.9
62.84165	664.5
66.32782	741.4
67.0547	738.9
69.07022	1883.9
70.0655	6407.9
72.08101	1327.4
79.42543	703.3
81.07008	7096.3
83.04942	1078.8
83.08568	1097.9
85.06498	2044.9
86.09657	6375.5
87.44787	728.3
89.45159	1169.9
90.81738	729.6
93.06997	3293.5
94.07336	950.4
95.04935	969.5
95.08572	7235.2
95.36167	767.9
97.06501	4929.8
99.04397	1451.7
99.08055	4150.9
100.75664	811.4
101.05998	1736.2
103.17239	799.0
105.07025	4426.5
107.08571	9272.4
107.64558	870.9
109.06518	2052.7
109.10149	8284.4
111.0807	1721.0
115.07613	1564.2
119.08589	8531.4
120.08113	1663.0
121.10165	8156.2
122.1048	1072.2
123.08079	9506.5
123.11739	3631.3
125.0966	3619.4
126.02244	14231.6
128.0181	1856.1
131.08604	1963.5
133.1017	9488.9
135.08081	3365.2
135.11736	6253.4
137.09676	2037.9
141.09166	1939.1
145.10155	5763.6
146.05817	6760.8
147.06598	4902.2
147.08121	1120.4
147.11717	6199.6
148.00438	29576.3
149.09645	5261.3
149.13289	3953.8
151.11201	1746.0
153.09123	1212.2
155.08646	1114.4
155.10655	1421.7
157.1012	3755.2
159.1171	5583.8
161.09656	1149.1
161.13277	5793.2
161.30962	885.6
162.11259	1853.1
163.11198	4237.5
163.14859	1653.7
165.12732	891.4
167.10678	1675.4
169.10153	1634.2
170.05817	4735.4
171.06595	1479.6
171.09169	1654.3
171.11711	4312.1
173.09654	1827.5
173.13304	5143.7
174.05547	957.4
175.11235	1950.4
175.14873	7355.6
176.15225	1277.7
177.1279	1275.9
180.10265	6803.4
181.12288	1502.5
183.11757	1300.4
184.12119	954.2
185.13283	4518.5
186.13646	1358.3
187.11272	964.7
187.14911	2012.8
188.06888	11077.6
189.1279	1809.7
189.16426	928.7
190.08467	1029.8
191.14371	1310.2
195.13889	941.1
197.13351	1337.4
199.14877	4642.0
200.15201	954.5
201.12854	1363.1
201.16451	10737.4
202.16763	1943.6
203.14334	1522.2
204.06384	1672.8
211.14882	3627.3
211.48158	896.8
212.15286	1168.4
213.16443	3986.2
215.14351	3935.6
215.17952	1987.5
216.06343	22562.9
217.06682	3534.6
217.1591	3415.0
223.1488	1756.9
224.15167	944.7
225.16415	9660.3
227.14377	1144.4
229.15907	27487.4
230.16249	7150.9
231.17461	3866.5
237.16431	1780.8
241.159	1722.3
243.13902	969.0
243.1748	14141.3
244.17778	3818.1
245.15404	1444.0
247.16957	1960.0
249.18469	3491.2
250.18918	926.7
251.17963	1451.4
253.19534	1244.1
255.17497	1109.7
257.19037	1095.2
261.18546	14612.9
262.18918	1761.9
263.11545	1017.5
267.14786	1517.8
283.24277	7595.1
284.24655	1384.1
287.92639	909.8
289.15497	5963.5
293.19009	984.7
303.17154	1380.7
307.14365	6969.7
307.24231	3970.6
308.24533	1941.7
310.16141	932.5
311.20139	1245.7
313.21661	1925.1
315.34262	969.2
317.22665	3557.1
319.14502	1148.6
321.12149	3578.7
325.25284	9604.7
326.25684	3475.2
335.23718	13265.8
336.2406	3921.8
337.15265	22067.9
338.15613	5414.0
339.27026	1151.0
353.2478	29447.7
354.25128	8302.6
360.18817	1027.5
371.25858	127239.9
372.26202	39357.6
373.26392	1841.7
380.11792	1180.5
381.14243	9021.1
382.1456	1314.2
389.26904	8315.1
390.27383	1470.5
447.34781	1893.4
450.26746	24960.3
451.27075	15718.8
452.27014	1675.7
460.22183	3277.2
461.263	3307.8
486.26511	9410.7
487.26834	3560.5
504.2113	39685.0
504.27435	989.0
505.21451	13916.8
505.31287	1732.8
506.22787	7418.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002V3
PEPMASS=504.26288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 124.9786) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002V3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002V3
SCANS=1615
ADDUCT=[M+H]+
EXACTMASS=503.255579534702
FORMULA=N/A
SPLASH=splash10-00di-2957100000-438c48cdedc82e18e75c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.0704	1571.6
57.37562	820.0
58.23893	673.9
62.36527	900.2
63.73903	776.6
64.26987	795.6
67.05462	7004.4
69.03387	1309.9
69.07026	8389.2
69.69225	748.7
70.06549	12823.6
71.04945	3848.5
71.08595	1191.9
72.03141	970.2
72.08111	4716.3
72.34012	832.9
74.81568	812.4
76.29314	990.5
79.05443	5047.8
81.03365	1079.0
81.07012	24320.6
82.07343	915.6
83.04929	6023.3
83.08566	7633.6
84.08099	980.3
85.02859	1777.7
85.06487	10357.2
86.09659	19655.8
87.0442	2110.8
87.09993	1017.6
91.05431	4444.8
93.07002	15673.6
94.07328	1055.7
95.04918	5931.3
95.08566	29634.9
96.08881	1806.4
97.06498	13679.2
97.10126	2038.5
98.06007	919.9
99.0442	5727.7
99.08056	13206.2
100.08397	1075.8
101.06012	7573.8
103.03931	6641.1
105.07008	16870.9
106.07352	1069.3
106.5901	822.0
107.04941	3642.3
107.08578	31325.3
108.08099	1614.5
108.08919	4357.1
109.06505	9800.0
109.1015	24403.3
109.88432	1044.0
110.10468	1947.0
111.04446	1000.6
111.08081	9186.6
113.06005	2075.0
115.07566	1589.4
115.08694	14490.3
116.01399	843.1
117.07025	1844.6
119.08593	28127.1
120.08114	10243.6
120.08934	1199.1
121.0652	4488.2
121.10159	27816.2
122.10496	1978.7
123.08087	25738.5
123.11721	8819.0
124.07637	1824.1
124.08412	1624.7
125.06	1185.5
125.09661	13885.0
126.02245	37332.3
126.09169	4079.7
127.07574	4446.6
127.11236	1475.5
128.01828	7119.8
130.05042	1489.8
131.0712	1462.5
131.08598	11979.6
132.08154	1581.0
132.10245	973.1
133.06549	3993.5
133.09706	1691.4
133.1017	29573.1
134.10497	4797.2
135.08102	9589.7
135.11742	18742.1
136.12079	5128.0
137.06021	1335.7
137.09674	15302.4
139.076	3960.1
139.11229	4125.4
141.09171	9763.4
141.12807	1023.6
143.08603	5968.6
143.10707	4449.2
145.10161	15353.0
146.05807	1785.9
146.11819	1299.1
147.08086	5388.6
147.11737	21125.6
148.00435	61666.3
148.07605	1618.9
148.12082	4203.1
149.09653	18383.4
149.13293	15049.2
149.99989	1245.1
150.0916	5854.2
151.07567	2002.9
151.1122	6945.8
153.05484	1900.9
153.09128	5247.5
155.07063	1488.4
155.08549	1587.1
155.1069	3943.4
157.10147	12634.7
158.1049	2262.4
159.08051	2016.6
159.09143	1943.5
159.11702	20088.3
160.12036	3878.7
161.09654	10986.9
161.13264	17111.7
162.11316	1769.5
162.13609	1315.3
163.07535	1835.6
163.11185	14253.9
163.14853	3791.9
164.07115	1527.2
165.09109	5281.4
165.12782	3505.5
166.0867	8394.4
167.10683	5334.4
169.1012	7408.2
170.05836	1352.7
171.06509	957.3
171.08051	973.7
171.11708	13193.1
172.12045	1228.5
173.09645	5636.4
173.13312	18474.7
175.11227	15042.2
175.14873	14819.9
176.15199	4916.6
177.09169	1265.1
177.12788	5487.4
179.10744	1837.6
180.10245	14121.8
181.12253	1932.1
182.04517	1696.6
182.11827	12346.5
183.11743	8828.7
185.09676	3882.7
185.13319	14483.7
186.13644	1405.2
187.11232	7702.9
187.14119	1319.9
187.14888	10520.7
187.37077	971.7
188.06841	4522.1
188.15259	1430.6
189.09218	1119.1
189.12819	6934.5
189.16441	4885.0
191.10724	3808.9
191.14384	5761.4
193.12292	4753.7
195.11778	1838.7
195.13861	1660.8
197.09709	1143.5
197.13333	9123.2
199.11263	1687.7
199.14888	14137.7
200.15225	4286.8
201.12854	3645.0
201.16458	21490.7
202.16818	6439.7
203.10759	1632.8
203.14378	9327.1
203.17163	1217.1
203.18025	3955.4
205.12274	1590.2
205.15958	2375.6
207.13852	4875.7
208.0647	1180.7
208.09734	4889.0
209.13292	5701.7
210.13683	1315.4
211.1124	1611.9
211.14854	18430.9
212.15184	4491.4
213.16441	10838.5
214.1673	1202.1
215.14363	10302.2
215.17967	10352.4
216.06339	6501.2
216.18323	4206.5
217.15901	11308.5
218.15326	1233.8
218.16263	1169.9
219.10199	1439.3
219.13831	3924.6
221.11786	1493.2
221.13297	1217.7
221.15424	4171.2
223.14813	8087.3
224.15137	1418.7
225.12738	1724.6
225.16412	24897.5
226.16722	3334.8
227.14316	7064.7
227.17978	2133.8
229.159	78101.3
230.15163	1350.9
230.16245	13344.9
231.17458	16354.3
233.16479	2139.5
235.13213	1314.0
235.14838	4052.1
235.16943	1655.0
239.17964	4616.1
241.15871	4250.2
241.19542	2264.5
243.13818	3743.2
243.17455	39197.8
244.17842	8160.0
245.15396	1629.5
245.18706	1667.0
247.16934	8409.2
248.09512	1980.8
249.16389	1805.4
249.18504	7840.5
251.17981	2175.7
253.1593	3942.0
253.19475	4724.4
257.15347	1475.2
257.19022	5832.6
259.16962	1450.0
261.16333	2124.6
261.18521	38412.3
262.1886	7216.9
265.19528	2246.6
271.16962	1765.7
271.2052	3720.8
273.16098	1314.7
274.11142	1490.4
275.17648	1306.2
277.19467	4523.8
279.17487	3868.8
283.16879	1286.6
283.20605	3656.3
283.24246	16247.1
284.24637	7699.4
285.18509	2200.8
285.21936	1170.9
287.19992	1229.7
288.12546	3661.2
289.15533	10241.8
291.17096	16071.2
293.22607	1036.9
295.20596	4750.7
297.18512	3545.7
297.22165	1663.6
300.12686	2188.8
301.15567	1405.2
302.14191	1540.0
303.17041	1978.8
303.19611	1093.8
305.21201	1104.2
307.20352	4686.3
307.24252	12015.0
308.24496	4775.8
309.2222	1448.1
311.20013	3571.0
311.23666	1850.1
313.21753	6925.8
317.2265	6475.4
317.24387	1261.9
318.22974	1747.7
325.21771	1199.6
325.25287	20097.5
326.25558	10415.4
327.13589	1250.8
328.15958	1314.0
331.16501	1558.6
333.18185	4290.9
335.2374	43082.7
336.23972	9204.9
337.1528	5964.4
340.27203	1696.3
353.24789	81174.2
354.25089	19600.3
359.12442	2322.0
361.12177	1328.5
362.12424	1625.5
371.25848	368837.1
372.26196	110269.9
373.26544	10878.5
379.09686	2283.9
380.11743	1646.4
389.26898	20031.4
390.27176	2286.4
447.34778	6096.8
450.2677	51785.9
451.271	41643.4
452.27264	13707.2
461.26337	4924.0
464.28394	1326.2
467.28262	2018.2
468.28137	6427.6
469.2869	1272.0
473.04364	1020.9
478.39191	1221.5
486.26553	17526.0
487.26865	4460.0
504.21109	10451.2
504.27625	1155.0
505.2139	3499.4
505.31912	2248.2
505.35532	5808.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002V4
PEPMASS=508.394958
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.8395
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 129.1107; sirius atomic difference: 7C, 15H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002V4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002V4
SCANS=1616
ADDUCT=[M+H]+
EXACTMASS=507.3876585
FORMULA=N/A
SPLASH=splash10-0a4j-1941100000-a031a82d7b70a813cd81
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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73.23901	328.0
73.61888	236.0
77.55032	324.0
80.06495	336.0
81.06863	1236.0
83.04668	228.0
83.08472	276.0
83.33678	240.0
84.09523	276.0
85.06234	268.0
85.29717	184.0
87.16897	228.0
91.32258	136.0
93.0702	964.0
95.04708	136.0
95.08526	1704.0
97.06157	284.0
98.06886	236.0
101.06223	468.0
101.57622	216.0
102.68113	204.0
104.18325	76.0
104.23398	88.0
104.2624	132.0
105.06889	1628.0
106.06037	172.0
107.08646	476.0
107.10086	292.0
107.14201	96.0
108.09062	320.0
108.44018	216.0
109.06871	348.0
109.10121	3300.0
109.81282	212.0
109.84824	288.0
110.10883	164.0
111.08011	616.0
112.10991	184.0
113.08656	188.0
113.86795	188.0
114.26285	148.0
117.0742	304.0
118.86193	176.0
119.08441	1060.0
120.09048	376.0
121.09896	1052.0
121.11782	80.0
122.61446	192.0
123.03084	84.0
123.07816	356.0
123.11448	432.0
123.29581	144.0
124.08927	228.0
125.09508	1300.0
125.20117	104.0
125.32577	92.0
127.11914	572.0
129.08783	200.0
131.08527	508.0
132.08635	108.0
133.10008	1000.0
133.6192	148.0
134.1068	288.0
135.11713	720.0
136.073	200.0
136.11938	184.0
136.4257	132.0
136.75562	216.0
137.09447	396.0
137.13327	912.0
138.14096	320.0
139.0808	316.0
140.08363	188.0
145.10132	492.0
147.04285	220.0
147.06696	316.0
147.08624	212.0
147.11607	1152.0
149.13075	1128.0
149.35878	80.0
150.33945	276.0
150.5345	128.0
151.07645	144.0
151.14487	260.0
151.23775	108.0
153.11862	148.0
158.10529	200.0
159.07912	616.0
159.11671	984.0
161.13481	1092.0
161.27042	176.0
162.13383	772.0
163.06015	172.0
163.11249	816.0
163.14601	972.0
164.07965	204.0
164.14841	188.0
165.13158	404.0
166.06155	228.0
166.16661	188.0
167.10762	88.0
169.10068	176.0
170.6994	180.0
171.11	204.0
173.1326	520.0
173.91415	244.0
174.13727	376.0
175.1169	224.0
175.14505	776.0
176.14682	664.0
176.47691	148.0
176.70145	100.0
177.05043	160.0
177.12714	208.0
177.16145	880.0
178.13065	396.0
179.10629	232.0
180.09999	180.0
181.08307	180.0
181.10448	216.0
182.35594	112.0
183.11472	392.0
183.70062	304.0
185.13136	224.0
187.15242	808.0
187.3396	104.0
189.12476	292.0
189.16153	360.0
190.17174	272.0
191.06647	204.0
191.17696	520.0
191.20663	168.0
192.62488	144.0
193.09972	252.0
193.15773	432.0
197.12999	628.0
198.33908	88.0
199.15178	212.0
200.12079	232.0
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END IONS

BEGIN IONS
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PEPMASS=508.396179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.8396
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 129.1119; sirius atomic difference: 4C, 9H, 1B, 2F, 4N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002V5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002V5
SCANS=1617
ADDUCT=[M+H]+
EXACTMASS=507.3888792
FORMULA=N/A
SPLASH=splash10-05br-1942200000-d9641127f8a6b213c8b7
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002V6
PEPMASS=508.39743
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.8397
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 129.1131; sirius atomic difference: 7C, 15H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002V6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002V6
SCANS=1618
ADDUCT=[M+H]+
EXACTMASS=507.39013042
FORMULA=N/A
SPLASH=splash10-00bc-1983200000-ebcdec74624f658220ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002V7
PEPMASS=508.397644
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.8398
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 129.1133; sirius atomic difference: 7C, 15H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002V7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002V7
SCANS=1619
ADDUCT=[M+H]+
EXACTMASS=507.39034404
FORMULA=N/A
SPLASH=splash10-00dr-0953200000-5167bdd270b3e5db0414
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002V8
PEPMASS=508.398102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.8398
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 129.1138; sirius atomic difference: 7C, 15H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002V8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002V8
SCANS=1620
ADDUCT=[M+H]+
EXACTMASS=507.39080181
FORMULA=N/A
SPLASH=splash10-0076-1942200000-6b76cade9560747af334
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002V9
PEPMASS=508.398163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.8398
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 129.1139; sirius atomic difference: 7C, 15H, 1N, 1O; buddy atomic difference: 7C, 15H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002V9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002V9
SCANS=1621
ADDUCT=[M+H]+
EXACTMASS=507.39086284
FORMULA=N/A
SPLASH=splash10-0a6r-1893300000-1e8920f11fd0410a1cc3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002VA
PEPMASS=508.398376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.8398
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 129.1141; sirius atomic difference: 7C, 15H, 1N, 1O; buddy atomic difference: 7C, 15H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002VA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VA
SCANS=1622
ADDUCT=[M+H]+
EXACTMASS=507.39107646
FORMULA=N/A
SPLASH=splash10-0abi-1942400000-77a16305b8a970149c56
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002VB
PEPMASS=508.398682
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.8399
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 129.1144; sirius atomic difference: 7C, 15H, 1N, 1O; buddy atomic difference: 7C, 15H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002VB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VB
SCANS=1623
ADDUCT=[M+H]+
EXACTMASS=507.39138164
FORMULA=N/A
SPLASH=splash10-0abi-1953410000-978a5b68b9bf23330fa3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002VC
PEPMASS=508.398926
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.8399
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 129.1146; sirius atomic difference: 7C, 15H, 1N, 1O; buddy atomic difference: 7C, 15H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002VC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VC
SCANS=1624
ADDUCT=[M+H]+
EXACTMASS=507.39162578
FORMULA=N/A
SPLASH=splash10-00b9-1893200000-f2cb104ad695a3875b45
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002VD
PEPMASS=511.306853
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 132.0226; sirius atomic difference: 5C, 8H, 2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002VD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VD
SCANS=1625
ADDUCT=[M+H]+
EXACTMASS=510.29955333
FORMULA=N/A
SPLASH=splash10-01r2-0895400000-d40696dd7465d520e9e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=511.308787
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 132.0245; sirius atomic difference: 7C, 4H, 2N, -1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002VE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VE
SCANS=1626
ADDUCT=[M+H]+
EXACTMASS=510.30148656
FORMULA=N/A
SPLASH=splash10-01ot-0894200000-9c3738f7201e9cbff53c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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514.29559	70.0
514.39319	116.0
515.41956	680.0
END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VG
SCANS=1628
ADDUCT=[M+H]+
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VH
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002VI
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 133.02; buddy atomic difference: 4C, 7H, 1N, 2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002VI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VI
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VJ
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VK
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002VL
PEPMASS=514.282835
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 134.9985) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002VL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VL
SCANS=1633
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EXACTMASS=513.27553472
FORMULA=N/A
SPLASH=splash10-002b-0544910000-de40473c9583fa38bfa4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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479.25781	66.0
480.27582	96.0
493.24704	36.0
494.25238	18.0
495.35278	32.0
496.09058	26.0
496.17288	26.0
496.27838	699.0
496.6337	16.0
497.21921	22.0
497.28061	121.0
498.15765	17.0
498.28625	96.0
499.27545	18.0
499.5007	20.0
505.65201	26.0
507.67606	29.0
511.20941	32.0
512.54858	23.0
513.26282	20.0
513.32843	15.0
513.55774	30.0
514.27625	43.0
514.46973	34.0
515.27222	24.0
516.28009	29.0
517.21832	12.0
518.35248	16.0
536.14801	21.0
538.40839	23.0
539.63617	11.0
540.6463	20.0
570.24042	21.0
607.35925	20.0
610.17163	15.0
627.935	14.0
632.71057	21.0
713.81421	14.0
717.50928	19.0
744.28564	15.0
754.85669	17.0
839.48279	15.0
1249.66931	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002VM
PEPMASS=514.286504
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 135.0022); potential ISF/adduct/isotope; spectral match to CCMSLIB00005464968, "2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002VM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VM
SCANS=1634
ADDUCT=[M+H]+
EXACTMASS=513.2792038800001
FORMULA=N/A
SPLASH=splash10-0ug0-0798300000-f81081a73e8ff6d43636
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05728	112.0
81.07202	240.0
93.07047	179.0
95.08734	221.0
105.0714	233.0
107.08692	312.0
108.01058	153.0
109.10265	380.0
119.08515	317.0
121.10105	505.0
123.08173	218.0
123.11755	159.0
125.09692	256.0
126.0231	1793.0
128.01924	85.0
129.07144	109.0
131.0858	155.0
132.08986	95.0
133.10168	501.0
135.08127	123.0
135.11778	497.0
137.09599	130.0
137.13376	112.0
138.05403	111.0
141.01741	337.0
143.08731	263.0
144.08951	119.0
145.10005	727.0
146.10728	98.0
147.1178	729.0
149.06148	129.0
149.09642	158.0
149.13249	503.0
151.11467	141.0
157.1024	441.0
159.00868	87.0
159.03131	81.0
159.11836	852.0
160.07906	82.0
161.09802	112.0
161.13376	699.0
162.13501	89.0
163.11449	179.0
163.14984	183.0
165.09326	87.0
169.10355	128.0
171.11824	195.0
173.09756	108.0
173.13142	377.0
175.11385	188.0
175.14896	471.0
183.11813	325.0
185.13077	174.0
186.13553	115.0
187.11218	140.0
187.15047	288.0
189.12701	100.0
189.16451	241.0
191.10815	131.0
191.14305	79.0
197.13129	528.0
199.11624	109.0
199.1496	651.0
200.15729	117.0
201.12935	239.0
201.16454	550.0
203.14264	87.0
203.18637	106.0
205.12404	105.0
206.05545	112.0
208.06564	673.0
208.12444	89.0
209.065	82.0
209.13269	414.0
210.13794	156.0
211.14603	496.0
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214.16597	96.0
215.14044	179.0
215.18015	109.0
217.16031	122.0
217.19974	98.0
219.13223	82.0
223.15083	278.0
224.15747	98.0
225.12997	243.0
225.16353	471.0
227.14423	821.0
227.17841	254.0
229.11308	77.0
229.16086	246.0
231.1722	257.0
233.15663	83.0
235.15112	255.0
237.16246	105.0
238.07097	82.0
239.14339	173.0
239.17958	123.0
240.18019	85.0
241.15958	210.0
241.19917	129.0
242.19672	107.0
243.1377	701.0
243.17137	152.0
243.20837	90.0
244.13608	230.0
245.15485	487.0
246.15523	158.0
249.16066	132.0
250.16788	87.0
251.18117	150.0
252.18578	149.0
253.15968	365.0
253.19606	206.0
254.16185	89.0
254.19823	184.0
255.17126	136.0
255.21332	184.0
257.15646	127.0
257.19257	128.0
257.22604	431.0
258.22736	132.0
259.17117	129.0
261.16394	102.0
263.17349	80.0
267.17752	118.0
269.18796	243.0
271.16992	380.0
272.17593	128.0
273.18759	116.0
277.19922	79.0
279.17929	118.0
279.21252	304.0
281.23486	116.0
283.24371	2327.0
284.2475	654.0
285.1861	242.0
285.22177	96.0
288.13217	147.0
291.21326	181.0
293.1922	146.0
293.22562	176.0
295.20761	200.0
297.18634	223.0
297.22314	320.0
299.20224	84.0
299.23825	255.0
301.2536	1180.0
302.25607	218.0
303.12018	100.0
305.13034	82.0
307.15259	83.0
307.24292	1513.0
308.24762	430.0
309.23642	77.0
311.19708	187.0
311.24069	116.0
315.23013	83.0
317.22995	851.0
318.2326	218.0
319.24445	164.0
323.23364	106.0
325.2554	312.0
326.25262	126.0
333.22314	375.0
334.23016	107.0
335.23831	2867.0
336.24155	946.0
337.254	349.0
338.2554	122.0
343.26007	94.0
351.23596	215.0
352.15903	171.0
352.23709	83.0
353.1825	95.0
353.24951	4025.0
354.19324	100.0
354.25375	826.0
355.26776	225.0
368.19052	85.0
370.24472	117.0
371.25806	581.0
372.26172	292.0
378.17847	135.0
387.24921	78.0
392.18826	82.0
396.32227	85.0
458.23557	117.0
460.25485	1821.0
461.25833	531.0
462.26303	397.0
463.263	103.0
476.24731	144.0
477.2464	120.0
478.26605	2093.0
479.26782	700.0
480.27686	192.0
496.27533	998.0
497.28143	279.0
498.27811	131.0
511.29074	94.0
512.24927	86.0
512.28497	106.0
513.26086	147.0
514.28546	85.0
515.26752	154.0
516.27032	137.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002VN
PEPMASS=515.303583
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 136.0193; sirius atomic difference: 4C, 8H, 3O, 1S); spectral match to CCMSLIB00005465473, "(6R)-2-hydroxy-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfate" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002VN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VN
SCANS=1635
ADDUCT=[M+H]+
EXACTMASS=514.29628302
FORMULA=N/A
SPLASH=splash10-001j-0798200000-8929ad54e6fe21a701b2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05252	152.0
81.06868	447.0
83.08463	149.0
85.063	226.0
91.0512	100.0
93.06976	597.0
95.08489	820.0
96.08887	194.0
97.10096	266.0
105.0696	655.0
107.04863	89.0
107.08508	815.0
108.08755	118.0
109.0652	109.0
109.10056	2071.0
110.10547	167.0
111.07935	93.0
111.11602	208.0
113.09762	135.0
117.07101	183.0
119.08497	873.0
120.08862	124.0
121.06448	111.0
121.10127	961.0
122.106	156.0
123.08063	166.0
123.11708	940.0
124.11964	76.0
125.09592	576.0
127.11192	373.0
129.07072	369.0
130.07526	87.0
131.08476	850.0
132.09	149.0
133.10077	802.0
134.1057	164.0
135.11653	1423.0
137.09453	117.0
137.13332	185.0
139.11208	183.0
141.06973	78.0
143.08627	804.0
145.10127	1267.0
146.10442	342.0
147.11676	1556.0
148.00505	98.0
148.11998	159.0
149.09735	135.0
149.13234	1497.0
150.13657	122.0
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151.147	198.0
155.08472	264.0
157.10135	1119.0
159.11699	1788.0
160.12099	251.0
161.09669	245.0
161.13258	1472.0
162.13782	165.0
163.1109	170.0
163.14854	678.0
165.12805	677.0
166.13347	134.0
169.10118	811.0
170.10535	114.0
171.11621	1000.0
172.12189	222.0
173.13208	1199.0
174.13591	150.0
175.11224	214.0
175.1481	804.0
176.15121	116.0
177.12813	337.0
177.16551	388.0
181.10205	121.0
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183.11726	620.0
184.07582	119.0
185.13242	859.0
186.1342	114.0
187.14804	1224.0
188.15111	247.0
189.12794	278.0
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190.1324	110.0
190.16618	101.0
191.14233	307.0
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195.11713	190.0
195.17403	81.0
196.125	122.0
197.13434	546.0
198.13788	122.0
199.14879	1279.0
200.15305	232.0
201.16464	1477.0
202.16666	334.0
203.14293	404.0
203.18027	844.0
204.1445	85.0
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205.15881	114.0
205.1976	196.0
207.1739	167.0
209.13255	897.0
210.13654	233.0
211.14888	2034.0
212.15144	259.0
213.1644	1487.0
214.16801	319.0
215.1394	170.0
215.17923	927.0
216.18335	206.0
217.1608	277.0
217.19739	289.0
218.16673	77.0
219.17625	496.0
221.19267	298.0
223.06758	86.0
223.14853	106.0
223.20917	110.0
224.15428	81.0
225.16226	559.0
227.1425	98.0
227.18042	1000.0
228.18622	199.0
229.15871	259.0
229.19606	539.0
231.17621	351.0
231.2093	84.0
233.19	444.0
234.19347	106.0
235.20859	146.0
237.16423	401.0
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243.17586	319.0
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245.19112	296.0
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280.21353	116.0
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282.23062	385.0
283.20377	163.0
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291.23392	110.0
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305.24844	121.0
307.242	426.0
308.24625	172.0
309.2561	130.0
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315.16705	91.0
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323.27335	236.0
325.25293	521.0
326.25815	205.0
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327.27066	131.0
335.27454	115.0
337.25116	110.0
339.26999	598.0
340.26947	202.0
341.18005	97.0
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347.26031	106.0
351.30322	205.0
352.3093	133.0
353.28351	152.0
353.32187	119.0
363.30637	3692.0
364.30978	950.0
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370.31949	97.0
379.1965	221.0
379.30023	566.0
380.1994	115.0
380.30188	229.0
381.20474	121.0
381.31631	13148.0
382.31833	4317.0
383.32312	704.0
384.32224	98.0
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398.31488	175.0
399.22223	76.0
399.32623	11443.0
400.32913	3335.0
401.33405	335.0
405.21143	192.0
407.22153	83.0
415.32343	193.0
416.32629	81.0
417.33633	3234.0
418.33981	1010.0
419.3407	247.0
433.32941	215.0
435.34485	123.0
461.27158	1747.0
462.27518	639.0
463.26926	214.0
477.26505	189.0
479.28403	682.0
480.28506	147.0
517.31964	79.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002VO
PEPMASS=515.303211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 136.0189; sirius atomic difference: 2C, 4H, 2N, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002VO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VO
SCANS=1636
ADDUCT=[M+H]+
EXACTMASS=514.29591081
FORMULA=N/A
SPLASH=splash10-029t-0756900000-9a9c64e07113bae18926
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.0712	80.0
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107.08726	28.0
108.0126	87.0
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109.10168	82.0
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111.1172	27.0
115.06501	43.0
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120.07741	45.0
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122.10518	91.0
123.07499	17.0
123.11616	80.0
125.09641	86.0
126.02253	1012.0
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127.0155	31.0
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129.06581	67.0
131.07104	47.0
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138.05333	36.0
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141.07236	42.0
142.07617	18.0
143.0885	14.0
143.10742	42.0
144.09996	21.0
145.10185	361.0
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148.12062	28.0
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150.14218	43.0
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155.08527	28.0
156.09047	39.0
157.10075	201.0
159.11777	379.0
160.07915	17.0
160.11697	68.0
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166.07431	38.0
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167.14087	60.0
168.03452	12.0
169.10019	82.0
170.10513	33.0
171.11993	185.0
172.12566	54.0
173.13339	282.0
174.13812	24.0
175.14964	153.0
177.12556	34.0
179.08517	35.0
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182.10742	53.0
183.11867	106.0
184.07939	18.0
184.12328	55.0
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187.14688	51.0
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191.11504	56.0
191.14409	105.0
191.17914	18.0
193.15781	33.0
196.12741	33.0
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198.13884	29.0
199.14835	290.0
200.68414	39.0
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202.17242	69.0
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203.14346	65.0
203.17856	31.0
205.15939	21.0
207.20638	25.0
208.06717	152.0
209.06006	28.0
209.13231	95.0
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210.13347	21.0
211.14853	78.0
212.1487	27.0
213.12982	73.0
213.16516	279.0
213.29858	32.0
214.0952	29.0
214.17532	34.0
215.15536	57.0
215.1778	136.0
216.13445	23.0
218.0764	13.0
219.15233	35.0
219.17339	35.0
221.13551	22.0
222.14319	20.0
223.05968	134.0
223.14442	28.0
225.06331	16.0
225.16312	99.0
226.1646	27.0
227.14558	136.0
227.17836	148.0
228.1468	18.0
228.18663	31.0
229.16345	121.0
229.19585	45.0
230.19395	23.0
231.1749	198.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002VP
PEPMASS=516.2976
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 137.0133); spectral match to CCMSLIB00005465657, "2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002VP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VP
SCANS=1637
ADDUCT=[M+H]+
EXACTMASS=515.29029972
FORMULA=N/A
SPLASH=splash10-08i9-0964200000-a9538e705be0fa75e047
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1445.49451	116.0
1471.75574	128.0
1483.40601	128.0
1499.98035	140.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002VQ
PEPMASS=516.295328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 137.011); spectral match to CCMSLIB00005465771, "2-((R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002VQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VQ
SCANS=1638
ADDUCT=[M+H]+
EXACTMASS=515.28802809
FORMULA=N/A
SPLASH=splash10-06vr-0986400000-1b4b1a457788a2f511f2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002VR
PEPMASS=516.295909
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 137.0116; sirius atomic difference: 4C, 1F, 5N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002VR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VR
SCANS=1639
ADDUCT=[M+H]+
EXACTMASS=515.28860865
FORMULA=N/A
SPLASH=splash10-01s9-1988831100-149a8d467e710e7d1825
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1986.47363	264.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002VS
PEPMASS=516.297408
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 137.0131; sirius atomic difference: 5C, 3H, 3N, 1S); spectral match to CCMSLIB00005465493, "2-((4R)-4-((3R,5R,6S,7S,9S,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002VS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VS
SCANS=1640
ADDUCT=[M+H]+
EXACTMASS=515.2901081
FORMULA=N/A
SPLASH=splash10-01sr-0894400000-3ba6ab37bd5a6396ebbf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
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PEPMASS=516.298452
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 137.0142) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002VV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VV
SCANS=1643
ADDUCT=[M+H]+
EXACTMASS=515.29115155
FORMULA=N/A
SPLASH=splash10-01p9-1987321000-0124afc0ad425d9ea215
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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813.48029	160.0
816.35736	124.0
826.45264	128.0
832.42377	128.0
888.49335	200.0
908.44788	128.0
927.21912	100.0
930.85449	176.0
936.6189	156.0
938.4632	156.0
964.59033	168.0
974.59296	112.0
978.64758	140.0
1047.4646	92.0
1100.54089	196.0
1192.63025	120.0
1197.7019	124.0
1503.74207	128.0
1660.33142	196.0
1829.59497	216.0
1891.05884	244.0
1917.32458	96.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002VW
PEPMASS=517.388418
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 138.1041; sirius atomic difference: 9C, 14H, 1O; buddy atomic difference: 9C, 14H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002VW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VW
SCANS=1644
ADDUCT=[M+H]+
EXACTMASS=516.381117966935
FORMULA=N/A
SPLASH=splash10-0a4i-1941500000-30eb1add90384afd6542
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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50.81612	26188.0
50.81646	39687.2
50.8168	19227.7
50.81818	34762.4
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50.81886	136429.4
50.81921	114422.1
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50.81989	11625.0
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51.06027	7799.2
51.06062	15756.5
51.06097	19329.2
51.06131	15427.7
51.06166	7220.6
60.64996	9634.1
60.65041	17385.3
60.65086	20156.6
60.65131	15787.5
60.65176	7596.6
64.81544	7927.8
64.81594	15193.7
64.81644	18315.9
64.81693	15577.8
64.81743	9109.7
67.0537	9097.5
67.05422	21149.1
67.05474	30106.2
67.05526	29365.1
67.05578	19592.7
67.0563	7864.9
69.03297	10894.8
69.03352	20020.9
69.03406	24534.7
69.0346	20991.6
69.03515	11869.3
69.06889	5922.1
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69.06998	37174.2
69.07053	49770.8
69.07108	47243.1
69.07162	31360.1
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71.04776	6388.3
71.04833	16095.4
71.0489	43287.8
71.04947	72511.8
71.05003	83928.1
71.0506	60132.8
71.05117	32991.8
71.05173	10619.4
71.05231	3812.1
81.06759	843.3
81.06828	15204.7
81.06898	54525.7
81.06967	98054.8
81.07036	133200.5
81.07105	108327.0
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81.07244	21931.6
81.07313	2779.4
83.08324	5993.6
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83.08468	47739.1
83.0854	77893.9
83.08612	87318.9
83.08684	59660.3
83.08755	30329.5
83.08827	5667.1
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85.06403	20630.3
85.06477	32576.9
85.06551	36463.9
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85.067	16604.7
85.06775	6320.8
85.82521	11061.6
85.82597	18633.3
85.82672	22191.0
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85.82822	14387.5
91.053	9350.7
91.05383	16507.9
91.05465	19730.9
91.05547	16156.9
91.0563	8063.4
93.06796	11247.4
93.06882	31993.1
93.06967	56516.7
93.07052	68773.2
93.07137	48411.1
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93.07307	9395.3
95.08199	9919.2
95.08286	23407.4
95.08374	83996.7
95.08463	180256.8
95.0855	283957.1
95.08638	288978.8
95.08727	184996.9
95.08814	86824.6
95.08902	20252.2
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97.06303	7694.2
97.06393	19236.0
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97.06575	25947.8
97.06666	14969.5
97.09933	5957.8
97.10023	19656.0
97.10114	33187.2
97.10205	36388.5
97.10295	27309.3
97.10386	13553.9
99.07681	9567.3
99.07774	32315.8
99.07868	115821.3
99.07961	223359.8
99.08055	326883.1
99.08148	293463.6
99.08242	178573.3
99.08336	72450.5
99.08429	15194.4
99.08523	2754.7
103.00271	9511.0
103.0037	18498.1
103.00469	22905.9
103.00568	19440.7
103.00668	10812.1
105.06705	6205.8
105.06808	17097.2
105.0691	39650.0
105.07012	58263.1
105.07114	50854.8
105.07217	22905.8
105.07319	9341.1
107.08175	8318.8
107.08279	31437.7
107.08385	95007.1
107.0849	164939.8
107.08595	215690.4
107.08701	167177.9
107.08805	96391.2
107.0891	27721.8
107.09016	3573.1
109.06261	6438.0
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109.06477	22583.0
109.06586	20269.5
109.06694	11306.3
109.09631	5138.2
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109.09846	65103.7
109.09955	167873.8
109.10063	280805.6
109.10171	337655.4
109.10279	245181.7
109.10387	134495.7
109.10495	37610.8
109.10603	8123.0
111.07697	7205.0
111.07809	33320.6
111.07919	65601.1
111.08031	96272.7
111.08141	84791.5
111.08253	50459.6
111.08363	18535.0
111.08475	7777.2
113.09402	13698.9
113.09516	27283.3
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118.50966	8269.9
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118.51456	9034.7
119.08092	8235.7
119.08215	28882.3
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119.08585	173286.5
119.08708	125572.8
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121.09797	100691.6
121.09924	226350.5
121.1005	362657.8
121.10177	385044.2
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369.30191	13313.3
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385.17889	9579.6
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385.20041	32879.6
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385.21475	10750.4
403.30609	5610.3
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421.31189	45735.3
421.3201	181117.3
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421.34473	1505775.9
421.35294	1281122.8
421.36111	776323.0
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421.37753	87413.5
421.38574	30748.9
421.39395	24523.1
421.40216	11580.7
439.28244	226.4
439.29117	21393.5
439.2999	35150.2
439.30862	43820.5
439.31735	49822.9
439.32611	151464.5
439.33484	546293.9
439.34357	1149811.5
439.35229	1795715.2
439.36105	1823800.5
439.36978	1187213.8
439.37851	583201.4
439.38724	168224.8
439.396	56235.3
439.40472	44001.3
439.41345	31363.6
439.42221	14008.5
439.43094	1336.6
457.30338	12118.8
457.31265	40005.4
457.32193	48556.5
457.33121	140352.0
457.34048	510708.0
457.34976	1428561.4
457.35904	2412091.5
457.36832	3006770.2
457.37759	2256405.0
457.38687	1290178.6
457.39615	414770.5
457.40543	114034.9
457.4147	44678.4
457.42398	33902.2
457.43326	2348.5
458.33585	2110.1
458.34515	18138.5
458.35446	58974.1
458.36377	103623.1
458.37308	132866.9
458.38239	100002.0
458.39169	56350.9
458.40103	15035.8
517.34869	10343.3
517.35986	44040.1
517.37103	95642.5
517.3822	150687.2
517.39337	154125.3
517.40454	100544.5
517.41571	48288.0
517.42688	13001.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002VX
PEPMASS=517.399659
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 138.1154; sirius atomic difference: 8C, 14H, 2N; buddy atomic difference: 8C, 14H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002VX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VX
SCANS=1645
ADDUCT=[M+H]+
EXACTMASS=516.39235919
FORMULA=N/A
SPLASH=splash10-014i-0555790000-7a45292456068952d1ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08564	20.0
86.09611	44.0
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120.07604	33.0
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127.07905	18.0
128.10378	39.0
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133.10573	24.0
136.07492	25.0
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144.08968	28.0
145.1044	161.0
145.13435	672.0
146.10365	21.0
146.13429	55.0
147.11827	52.0
149.1329	25.0
151.14703	61.0
157.09651	23.0
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195.11926	75.0
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END IONS

BEGIN IONS
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INCHIAUX=N/A
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BEGIN IONS
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002VZ
SCANS=1647
ADDUCT=[M+H]+
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FORMULA=N/A
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642.02069	34.0
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842.22723	15.0
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887.39752	14.0
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921.56866	12.0
964.53516	12.0
979.50476	22.0
1045.17651	13.0
1894.67554	20.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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479.38559	13269.7
503.42365	120676.7
521.43451	652636.4
522.43585	19428.4
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=22.2377
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002W1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002W1
SCANS=1649
ADDUCT=[M+H]+
EXACTMASS=521.36940898
FORMULA=N/A
SPLASH=splash10-05fr-0953500000-40c39fd5fbd2ee2d5bb1
MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002W2
PEPMASS=522.378418
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=22.2378
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 143.0941; sirius atomic difference: 7C, 13H, 1N, 2O; buddy atomic difference: 7C, 13H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002W2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002W2
SCANS=1650
ADDUCT=[M+H]+
EXACTMASS=521.37111797
FORMULA=N/A
SPLASH=splash10-0abi-1952510000-76185d44bb953dcbb204
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002W3
PEPMASS=522.378723
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=22.2379
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 143.0944; sirius atomic difference: 7C, 10H, 2O; buddy atomic difference: 7C, 13H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002W3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002W3
SCANS=1651
ADDUCT=[M+H]+
EXACTMASS=521.37142314
FORMULA=N/A
SPLASH=splash10-0f79-0874900000-8b563c195b4a428cf8aa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=522.379211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=22.2379
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 143.0949; sirius atomic difference: 7C, 13H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002W4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002W4
SCANS=1652
ADDUCT=[M+H]+
EXACTMASS=521.3719114300001
FORMULA=N/A
SPLASH=splash10-0a4r-1962300000-b969bda69499a42c6647
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002W5
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002W6
PEPMASS=529.318564
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 150.0343; sirius atomic difference: 5C, 10H, 3O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002W6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002W6
SCANS=1654
ADDUCT=[M+H]+
EXACTMASS=528.31126367
FORMULA=N/A
SPLASH=splash10-03fu-0576900000-58529e8935d985d39f64
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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2001.76978	80.0
END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 152.0229) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002W7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002W7
SCANS=1655
ADDUCT=[M+H]+
EXACTMASS=530.29988859
FORMULA=N/A
SPLASH=splash10-03fr-0464970000-b8b77195b8c2a7056845
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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950.50409	16.0
991.36566	18.0
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END IONS

BEGIN IONS
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INCHI=N/A
INCHIAUX=N/A
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BEGIN IONS
TITLE=GNPS2LIB000000002W9
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INCHIAUX=N/A
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BEGIN IONS
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IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002WB
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002WF
PEPMASS=532.292691
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 153.0084) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002WF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002WF
SCANS=1663
ADDUCT=[M+H]+
EXACTMASS=531.28539077
FORMULA=N/A
SPLASH=splash10-01sj-0676891100-1c9a39c1b2f3c9cf543b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002WG
PEPMASS=532.292963
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 153.0087) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002WG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002WG
SCANS=1664
ADDUCT=[M+H]+
EXACTMASS=531.28566334
FORMULA=N/A
SPLASH=splash10-01u1-0674970000-a100a2a76b352f2b5d5c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1228.04468	17.0
1501.72644	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002WH
PEPMASS=532.292953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 153.0087) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002WH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002WH
SCANS=1665
ADDUCT=[M+H]+
EXACTMASS=531.28565273
FORMULA=N/A
SPLASH=splash10-01ta-0565950000-bd7798c8416ba1d74b89
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002WI
PEPMASS=532.292909
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 153.0086) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002WI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002WI
SCANS=1666
ADDUCT=[M+H]+
EXACTMASS=531.2856094
FORMULA=N/A
SPLASH=splash10-0032-0576790000-2d6ecf55efdcf76844e2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002WM
PEPMASS=532.293262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 153.009) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002WM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002WM
SCANS=1670
ADDUCT=[M+H]+
EXACTMASS=531.28596155
FORMULA=N/A
SPLASH=splash10-01ti-0694660000-d9e0ef4f6b72a68ca79a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002WN
PEPMASS=532.293496
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 153.0092; sirius atomic difference: -2C, -3H, 6F, 7N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002WN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002WN
SCANS=1671
ADDUCT=[M+H]+
EXACTMASS=531.28619601
FORMULA=N/A
SPLASH=splash10-002b-0575891100-b31ed6e3e2f9c3fdad5e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 153.0093) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002WO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002WO
SCANS=1672
ADDUCT=[M+H]+
EXACTMASS=531.2862973800001
FORMULA=N/A
SPLASH=splash10-01rb-0786970000-b6e357da822851e45e04
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=532.293728
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 153.0094) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002WP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002WP
SCANS=1673
ADDUCT=[M+H]+
EXACTMASS=531.28642789
FORMULA=N/A
SPLASH=splash10-004i-0684970000-c1a8a2a97fccb2ae977e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 153.0095) [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002WQ
SCANS=1674
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-06ri-0697421000-eda1cd95c0165d1633fe
MS2_EXPLAINED_INTENSITY=N/A
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SEQ=*..*
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INCHI=N/A
INCHIAUX=N/A
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END IONS

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BEGIN IONS
TITLE=GNPS2LIB000000002WT
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BEGIN IONS
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499.29129	1685.6
514.29761	9168.9
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532.28973	1715.0
533.3064	1965.9
END IONS

BEGIN IONS
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002WY
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ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=30.0
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SEQ=*..*
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002WZ
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EXACTMASS=531.287853106346
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
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321.20618	5315.7
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348.54141	1504.9
353.24786	30261.1
354.25122	8613.4
371.25815	2802.4
460.25262	7239.2
461.25439	4150.2
478.26297	14678.8
479.26682	4309.0
496.2739	7674.1
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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INCHIAUX=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002X2
PEPMASS=533.313671
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 154.0294); spectral match to CCMSLIB00005465066, "(6R)-2-hydroxy-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfate" [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002X2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002X2
SCANS=1686
ADDUCT=[M+H]+
EXACTMASS=532.30637072
FORMULA=N/A
SPLASH=splash10-001j-0579200000-47952da2b68924003ba8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=533.324592
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 154.0403) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002X3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002X3
SCANS=1687
ADDUCT=[M+H]+
EXACTMASS=532.31729213
FORMULA=N/A
SPLASH=splash10-055r-1976450000-e162daf1f5474ab9f07b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002X4
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FRAGMENTATION_METHOD=CID
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SEQ=*..*
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NAME=Candidate bile acid C23_dihydroxy (delta mass 154.0406) [M+H]+
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DATACOLLECTOR=helenamrusso
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INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002X4
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756.31995	22.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002X5
PEPMASS=533.325099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 154.0408; sirius atomic difference: 9C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002X5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002X5
SCANS=1689
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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555.24188	115.0
556.26886	74.0
1666.47034	82.0
1817.14185	66.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002X6
PEPMASS=537.305218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 158.0209); potential ISF/adduct/isotope; spectral match to CCMSLIB00005464746, "(2S,3S,4S,5R,6R)-6-(((3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-((R)-1-carboxypropan-2-yl)-7-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002X6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002X6
SCANS=1690
ADDUCT=[M+H]+
EXACTMASS=536.2979176800001
FORMULA=N/A
SPLASH=splash10-0fai-0697120000-b6e393783cf437a00af4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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536.20544	73.0
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537.20618	148.0
537.30664	1940.0
538.12408	167.0
538.25104	1074.0
538.3125	1174.0
539.17529	98.0
539.2334	279.0
539.42651	72.0
540.24731	129.0
540.31317	104.0
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556.26038	251.0
557.263	133.0
1471.39954	72.0
1737.90796	64.0
1774.34045	68.0
1919.46594	69.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002X7
PEPMASS=538.252203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 158.9679) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002X7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002X7
SCANS=1691
ADDUCT=[M+H]+
EXACTMASS=537.24490311
FORMULA=N/A
SPLASH=splash10-000i-0111090000-2f35d07c3e47d5b7188e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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109.06481	97.0
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121.09747	68.0
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174.13737	83.0
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186.09808	75.0
201.16237	191.0
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213.16615	87.0
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253.19603	201.0
255.11745	72.0
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261.18994	75.0
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272.21106	136.0
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281.22238	95.0
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300.12021	71.0
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343.26215	848.0
344.26202	318.0
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420.26236	71.0
464.27908	115.0
502.23264	484.0
503.23001	237.0
518.20001	289.0
520.24115	763.0
521.24255	420.0
522.23145	142.0
538.25049	5191.0
539.25256	1774.0
540.26001	431.0
556.26605	961.0
557.26837	180.0
558.26654	109.0
561.25702	85.0
580.27911	67.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002X8
PEPMASS=539.445049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 160.1607; buddy atomic difference: 13C, 20H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002X8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002X8
SCANS=1692
ADDUCT=[M+H]+
EXACTMASS=538.437749173191
FORMULA=N/A
SPLASH=splash10-007t-3962120000-ca5986b0fc3b29bdd3f3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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50.23973	12989.8
55.05471	215539.7
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117.06998	80488.7
119.0854	278741.1
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123.08025	58115.3
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155.08562	201262.9
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201.16347	681180.3
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223.14815	205923.2
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231.21016	34764.6
233.13445	20365.9
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237.1637	209604.7
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241.19524	177432.6
243.21007	167868.7
245.22748	19779.4
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255.17418	38928.6
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257.22614	221623.6
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287.19852	26660.8
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293.22528	70409.6
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309.25757	85250.3
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335.23703	39390.6
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343.26193	32524.4
349.25131	51881.1
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351.26721	38737.9
351.30539	27790.3
353.24756	35684.1
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355.26126	36215.5
355.29947	43541.0
357.27805	41464.5
363.26743	40554.1
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365.32208	31575.9
367.2608	39820.9
367.29971	87059.2
369.27618	30315.1
369.31558	55506.9
371.29541	28836.3
377.28305	46094.3
379.33463	70074.3
381.27628	46628.1
381.31891	94260.7
383.3317	86499.7
385.30978	50122.4
391.29703	39572.4
395.33298	185746.2
397.34915	122301.4
399.32553	30280.9
405.31305	61979.6
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419.33157	67141.5
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423.31415	99644.3
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433.34622	134280.2
437.33997	126018.7
439.35477	48346.4
447.35831	60378.1
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455.34811	35547.9
465.37003	91905.5
469.36719	30584.1
479.39099	40433.8
503.42468	299130.7
521.43451	1648862.9
522.43445	29527.4
539.44531	645319.5
554.37183	19178.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002X9
PEPMASS=540.368967
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 161.0847; sirius atomic difference: 4C, 11H, 5N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002X9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002X9
SCANS=1693
ADDUCT=[M+H]+
EXACTMASS=539.36166739
FORMULA=N/A
SPLASH=splash10-0595-0234590000-efa755e460988e52c70a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05726	21.0
109.09677	30.0
117.64239	33.0
120.0642	106.0
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148.06683	28.0
159.11606	43.0
163.0943	27.0
164.03035	27.0
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184.12267	22.0
189.12526	23.0
194.94693	16.0
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200.14738	20.0
213.09538	25.0
215.09267	14.0
215.16743	26.0
223.15329	18.0
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528.50153	37.0
536.40436	28.0
537.24622	12.0
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538.25671	35.0
538.33173	27.0
538.35846	41.0
538.40991	53.0
539.25146	14.0
539.3291	53.0
540.22107	29.0
540.3089	25.0
540.36902	248.0
541.09576	11.0
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542.21423	22.0
542.31201	19.0
542.37012	39.0
543.32025	28.0
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544.01453	28.0
544.20178	33.0
544.26654	20.0
545.95013	33.0
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625.63275	24.0
643.38831	22.0
657.96478	46.0
661.31689	18.0
673.23956	33.0
677.98114	19.0
678.97412	12.0
693.3609	18.0
789.98889	36.0
881.99799	12.0
926.23444	19.0
990.08765	19.0
1012.27277	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002XA
PEPMASS=542.351291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 163.067; sirius atomic difference: 6C, 13H, 1N, 2O, 1S; buddy atomic difference: 6C, 13H, 1N, 2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002XA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002XA
SCANS=1694
ADDUCT=[M+H]+
EXACTMASS=541.34399071
FORMULA=N/A
SPLASH=splash10-0k96-0693430000-6c508c55ea3a9c52a9ac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.06775	110.0
109.06272	76.0
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121.0857	252.0
121.09825	319.0
123.11236	206.0
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133.1032	272.0
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135.11472	417.0
143.6581	75.0
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147.1162	384.0
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151.11031	70.0
157.10231	114.0
159.11568	266.0
160.12134	74.0
161.13028	344.0
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164.15201	104.0
166.04338	69.0
171.12015	163.0
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179.13623	80.0
184.07321	206.0
185.12608	152.0
187.14302	278.0
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202.16768	272.0
203.17996	521.0
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220.17242	77.0
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223.07803	67.0
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241.18584	72.0
243.21086	484.0
244.20537	72.0
245.22342	81.0
248.06479	69.0
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255.21016	342.0
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258.22964	167.0
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264.08865	130.0
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290.1488	128.0
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320.04471	67.0
325.24829	70.0
330.1297	81.0
330.16052	362.0
341.98441	76.0
342.17035	184.0
344.19016	292.0
345.18246	141.0
353.28745	70.0
356.19656	264.0
359.18106	69.0
363.30447	165.0
370.19153	74.0
372.19333	68.0
373.23801	101.0
378.27161	68.0
381.25177	90.0
381.31165	1173.0
382.31381	313.0
384.21664	69.0
385.22604	67.0
396.1969	190.0
398.2341	153.0
410.23364	179.0
424.16122	133.0
424.25488	142.0
425.25272	96.0
438.27869	77.0
441.33249	2206.0
442.33066	1221.0
443.32983	188.0
443.35672	197.0
459.34412	525.0
460.30936	159.0
460.3591	291.0
461.35611	100.0
506.1951	147.0
506.25085	247.0
506.32889	2392.0
507.23618	86.0
507.33377	821.0
508.27817	109.0
508.33148	355.0
509.28641	69.0
544.26807	242.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002XB
PEPMASS=543.36746
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 164.0832) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002XB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002XB
SCANS=1695
ADDUCT=[M+H]+
EXACTMASS=542.360160472196
FORMULA=N/A
SPLASH=splash10-000i-1940100000-423cc35a1458de1f41bb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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50.99666	5528.4
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55.05531	13426.5
55.05569	8080.4
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57.06971	3008.0
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57.07053	11038.7
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60.36602	4156.3
60.36646	6055.3
60.36691	8039.5
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60.37492	11153.8
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61.76	3448.4
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61.76184	3506.5
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67.05579	20181.5
67.05631	9394.2
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79.05569	15416.7
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81.06887	51970.9
81.06956	95304.1
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81.07303	6430.2
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83.04888	52734.6
83.0496	73799.9
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83.05175	12769.2
83.05247	2266.2
83.08307	237.3
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83.08523	33872.9
83.08595	42665.6
83.08666	31374.1
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83.0881	5058.4
83.08882	2392.3
85.06329	5001.1
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85.06478	17362.9
85.06553	19155.7
85.06627	15513.9
85.06702	9091.6
85.06776	3719.0
90.87444	2762.6
90.87526	6427.7
90.87608	8104.1
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90.87772	3364.4
91.05219	3437.5
91.05302	8456.9
91.05384	14489.0
91.05466	17712.0
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91.05631	10243.8
91.05714	4637.5
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91.81351	8927.7
91.81435	10828.3
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91.81602	5193.4
93.06625	1101.7
93.0671	4288.5
93.06796	18617.4
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93.06966	73235.2
93.07051	81679.8
93.07137	55860.9
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95.04678	2842.5
95.04765	7342.8
95.04854	13441.6
95.04942	17437.1
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95.05117	11941.6
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95.08629	227887.7
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97.06667	17509.4
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421.35431	224811.8
421.36249	133914.2
421.3707	48978.3
421.37891	10996.3
421.38712	2080.5
433.29233	3230.0
433.30087	8060.2
433.30945	12027.0
433.31799	11903.0
433.32657	7872.7
433.33511	3041.0
439.31006	10271.0
439.31879	18736.0
439.32751	47097.2
439.33624	143785.6
439.345	289956.7
439.35373	445592.8
439.36246	443978.4
439.37119	284752.3
439.37994	135494.1
439.38867	34109.4
439.3974	6793.8
439.40616	4493.4
441.28073	3979.1
441.28952	8936.9
441.29831	11879.9
441.30713	10273.8
441.31592	5457.6
453.27637	4532.9
453.28552	8524.3
453.29468	11141.9
453.30383	10449.0
453.31299	6680.1
455.28781	2861.4
455.29703	8189.9
455.30624	13762.8
455.31546	15816.1
455.32468	12764.7
455.33389	6997.3
465.28217	7495.9
465.29169	11946.1
465.30121	13150.9
465.31073	10184.3
465.32025	5237.6
483.28659	6277.0
483.29669	12388.3
483.30676	16778.6
483.31683	16414.5
483.3269	11629.8
483.33701	5747.2
499.31592	3757.9
499.32651	9207.9
499.3371	20248.9
499.34769	24481.6
499.35828	12063.6
499.36884	6374.6
499.37943	1996.5
502.31433	1388.8
502.32501	11326.9
502.33569	37283.2
502.34637	65891.7
502.35706	88438.9
502.36774	71950.6
502.37842	42735.3
502.3891	15082.5
502.39978	3054.1
507.31702	4998.0
507.32788	18312.2
507.33871	28764.5
507.34955	31395.4
507.36038	20966.4
507.37122	10131.7
507.38208	3752.9
525.30286	2361.1
525.31427	8606.0
525.32568	20979.7
525.3371	46217.3
525.34851	75081.4
525.35999	96373.5
525.3714	78804.9
525.38281	46727.3
525.39423	16327.8
525.40564	117.4
543.28833	21379.5
543.30035	91275.9
543.31238	175896.8
543.32434	256385.0
543.33636	251059.5
543.34839	242037.7
543.36041	238794.7
543.37244	185537.2
543.38446	109689.7
543.39642	26014.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002XC
PEPMASS=543.369273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 164.085; sirius atomic difference: 10C, 12H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002XC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002XC
SCANS=1696
ADDUCT=[M+H]+
EXACTMASS=542.361973289321
FORMULA=N/A
SPLASH=splash10-0006-1930110000-398459d4cf9df48ca97b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05414	3389.7
55.05453	7985.9
55.05491	12275.5
55.0553	13060.9
55.05569	9703.4
55.05608	4686.2
55.05647	1051.3
57.1643	2055.8
57.1647	4529.0
57.16512	5849.6
57.16552	4991.5
57.16594	2565.0
59.34172	3190.8
59.34216	5124.8
59.34259	6453.7
59.34303	6208.6
59.34346	4297.0
60.36201	1991.7
60.36245	4526.6
60.3629	7502.6
60.36334	9009.5
60.36379	7635.9
60.36423	4818.4
60.36512	4108.2
60.36557	11149.2
60.36601	17153.5
60.36646	20473.9
60.3669	18431.6
60.36735	11374.5
60.36779	3636.2
60.36913	387.7
60.36957	16038.9
60.37002	30227.8
60.37046	37004.6
60.37091	29214.8
60.37135	19205.4
60.3718	5461.1
60.37224	3159.2
60.37269	2070.3
60.37313	3155.1
60.37358	5602.1
60.37402	8872.5
60.37447	9921.6
60.37491	7657.9
60.37536	4018.1
62.88895	3152.9
62.88943	4993.6
62.8899	5559.5
62.89037	4618.3
62.89085	2836.2
67.05323	2704.3
67.05376	10694.5
67.05428	21947.6
67.05479	33321.7
67.05531	30827.3
67.05584	18525.0
67.05636	7298.8
67.05688	784.9
67.85193	3070.2
67.85246	4722.5
67.85299	5455.8
67.85352	4868.8
67.85405	3179.0
69.03297	4174.4
69.03352	8534.8
69.03407	11696.5
69.03461	11365.1
69.03516	7779.8
69.0357	3621.8
69.06847	335.0
69.06901	4806.0
69.06955	17376.3
69.0701	31054.9
69.07064	41267.6
69.07119	31861.3
69.07173	18156.8
69.07227	4799.8
69.07282	248.4
69.44011	4059.5
69.44066	5994.2
69.44121	6884.7
69.44175	6175.6
69.4423	4151.5
71.04834	3173.5
71.0489	7690.9
71.04947	12072.7
71.05004	13294.4
71.05061	10467.0
71.05118	5712.3
71.05174	2106.1
71.08527	3059.7
71.08585	6640.8
71.08641	8600.5
71.08698	7513.6
71.08755	4360.7
74.59447	3442.1
74.59508	6359.4
74.5957	7685.7
74.59631	6346.0
74.59692	3339.1
76.98431	4410.1
76.98495	6267.1
76.9856	6785.9
76.98624	5569.5
76.98688	3258.9
78.29576	2948.5
78.29642	5538.9
78.29708	6960.1
78.29774	6371.5
78.29839	4289.2
79.05228	1236.7
79.05295	7501.7
79.05362	20861.1
79.05428	35305.5
79.05495	41018.2
79.05562	28682.3
79.05628	15167.8
79.05695	4392.8
79.05762	2567.6
80.74178	3581.1
80.74246	6027.1
80.74316	6832.6
80.74384	5345.9
80.74453	2634.4
81.06693	3106.7
81.06763	7402.9
81.06832	27139.8
81.06902	86332.0
81.0697	152815.5
81.0704	206164.9
81.07109	166998.2
81.07178	98425.6
81.07247	34313.7
81.07317	7887.9
81.07386	1917.0
83.04671	895.2
83.04742	4061.9
83.04814	13997.4
83.04886	25587.9
83.04958	35937.2
83.05029	30513.2
83.05101	17753.4
83.05173	5936.3
83.08321	150.4
83.08392	4438.8
83.08464	16531.4
83.08536	29259.4
83.08607	37809.7
83.0868	28219.4
83.08752	15523.6
83.08823	4014.8
83.08895	251.3
85.06255	1219.1
85.06329	3989.3
85.06403	11485.0
85.06477	18891.4
85.06552	20551.6
85.06627	13346.2
85.06701	5816.4
85.06776	2141.1
91.05219	2646.3
91.05301	6841.2
91.05383	11394.1
91.05466	13306.8
91.05548	11161.2
91.0563	6513.8
91.05713	2348.9
91.81351	4964.2
91.81434	6916.3
91.81517	7424.4
91.81601	5832.0
91.81684	3142.6
93.06625	524.4
93.0671	4745.4
93.06795	20374.0
93.0688	48535.4
93.06966	79197.1
93.0705	88030.9
93.07136	60338.7
93.07221	31501.5
93.07306	9041.1
93.07391	1957.4
95.04677	2568.6
95.04765	6084.3
95.04853	12904.6
95.04941	18470.8
95.05029	15696.9
95.05116	7591.6
95.05204	3531.6
95.05293	1274.1
95.07843	73.0
95.07932	6266.7
95.08019	6628.8
95.08107	8574.2
95.08195	9589.9
95.08283	27075.2
95.08371	95652.7
95.08459	201235.1
95.08547	314115.5
95.08635	318908.2
95.08723	206683.0
95.08811	100278.1
95.08899	27119.1
95.08987	7908.0
95.09074	6791.4
95.09163	5273.4
95.09249	9906.1
97.06129	3289.6
97.06219	10005.9
97.0631	34199.0
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97.06673	56382.5
97.06764	23847.4
97.06855	5474.0
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97.09933	5232.1
97.10024	13732.9
97.10115	19634.0
97.10206	17047.1
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97.10387	4124.6
97.10478	1511.8
99.0777	832.0
99.07864	3980.5
99.07957	8765.1
99.08051	18671.2
99.08144	16454.3
99.08238	9490.1
99.08331	4071.0
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100.90433	3313.3
100.90529	5889.8
100.90625	7483.1
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100.90818	4819.3
105.06599	1082.8
105.06702	8552.5
105.06803	29062.8
105.06905	51493.7
105.07008	69388.0
105.0711	56134.0
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105.07314	11798.0
105.07417	2251.7
107.08048	2106.3
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107.08469	118352.5
107.08573	156360.4
107.08678	123206.9
107.08784	72269.4
107.08889	24449.8
107.08994	6689.2
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109.06046	1333.8
109.06155	3651.6
109.06263	10320.8
109.06371	18885.6
109.06479	25641.7
109.06586	21077.9
109.06695	12536.4
109.06803	4130.7
109.06911	1315.8
109.09509	3220.8
109.09618	4103.6
109.09726	13342.9
109.09834	49509.2
109.09942	135326.1
109.1005	227949.6
109.10159	281426.5
109.10266	209176.4
109.10374	118364.1
109.10483	36324.9
109.1059	8165.8
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111.07699	2202.0
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111.07921	12521.7
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111.08365	5159.0
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125.09925	25404.5
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131.08765	17885.3
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137.09677	17724.3
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137.12881	23556.8
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137.13185	72529.5
137.13338	68952.7
137.1349	43235.5
137.13643	19201.2
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137.13948	880.7
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139.11194	8999.1
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165.12196	2752.8
165.12398	7355.6
165.12599	12089.4
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165.13	10364.8
165.13202	4992.4
167.10199	2871.6
167.10403	6825.4
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169.10533	6848.9
169.10742	2638.7
171.10689	840.1
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171.11113	17382.1
171.11325	42363.4
171.11537	69572.4
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173.13083	84962.2
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335.26859	7620.9
335.27441	8671.8
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335.28607	3965.0
337.2338	1580.1
337.23965	5048.9
337.24554	13096.9
337.2514	16915.1
337.25729	13229.1
337.26315	6545.9
337.26904	3570.9
337.2749	11665.8
337.28079	25035.1
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337.29254	36057.3
337.29843	21791.7
337.30429	8492.1
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339.30536	10579.5
339.31128	8894.5
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341.27631	7481.1
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341.29425	5580.3
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342.30127	5605.7
343.24036	1403.2
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343.25241	24759.0
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343.2645	47393.2
343.27051	31953.8
343.27655	15770.3
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343.30673	9865.6
343.31274	5215.1
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347.28717	6252.6
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349.28482	12483.7
349.29102	13055.1
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351.2186	5614.9
351.22482	8263.0
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351.24356	2996.2
355.24255	793.8
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355.25525	16301.8
355.2616	24404.0
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363.29047	3426.2
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388.10684	3695.6
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421.33676	267744.9
421.34494	376955.7
421.35315	324132.5
421.36136	196331.2
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439.28265	500.0
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439.32593	33134.9
439.33466	128064.6
439.34341	274283.8
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439.3696	290171.9
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439.40454	9118.3
439.4133	4871.8
439.42242	10055.4
439.43118	2116.8
471.6297	4064.8
471.63943	6524.7
471.64914	7786.2
471.65884	6943.7
471.66858	4342.8
483.28656	2204.8
483.29663	7000.5
483.30673	11351.5
483.3168	12300.5
483.32687	9376.4
483.33698	4918.3
499.27356	2490.9
499.28415	6590.2
499.29471	10652.1
499.3053	12079.4
499.31589	9938.2
499.32648	5718.9
507.31699	2313.6
507.32782	7196.6
507.33865	12006.9
507.34952	13337.1
507.36035	10102.9
507.37119	4929.6
525.28577	791.8
525.29718	9629.5
525.30865	18696.4
525.32007	9319.5
525.33148	24180.9
525.3429	33045.0
525.35431	42136.1
525.36572	36441.8
525.37714	21136.5
525.38861	4730.4
543.27625	34079.3
543.28827	125643.9
543.30029	280472.1
543.31232	459133.5
543.32434	598177.9
543.33636	581069.4
543.34833	428796.8
543.36035	260242.5
543.37238	127793.0
543.3844	37540.6
557.0957	5235.4
557.10815	8103.8
557.12061	8980.7
557.13312	7341.0
557.14557	4244.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002XD
PEPMASS=543.367755
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 164.0835; sirius atomic difference: 10C, 12H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002XD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002XD
SCANS=1697
ADDUCT=[M+H]+
EXACTMASS=542.360455373682
FORMULA=N/A
SPLASH=splash10-0006-1951120000-c78f77dbca727c6d2f46
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.48468	11403.9
53.48505	23229.7
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55.05607	25841.6
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57.07093	60504.4
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58.36992	9364.4
58.37034	23777.4
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58.3733	74521.4
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63.69518	9751.5
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63.69662	24730.5
63.69711	12734.8
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66.608	24208.3
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85.06551	60613.4
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91.05217	14418.8
91.05299	37892.5
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543.4082	870083.1
543.42023	267736.0
543.43225	150761.6
543.44421	90463.8
543.45624	5173.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002XE
PEPMASS=545.314018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 166.0297; sirius atomic difference: 1C, 11H, 7O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002XE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002XE
SCANS=1698
ADDUCT=[M+H]+
EXACTMASS=544.30671813
FORMULA=N/A
SPLASH=splash10-03dl-0655940000-26b1eb0753628f389aa7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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COLLISION_ENERGY=30.0
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475.28729	66926.4
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002XG
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EXACTMASS=546.32219425
FORMULA=N/A
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 168.0448; sirius atomic difference: 8C, 8H, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002XH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002XH
SCANS=1701
ADDUCT=[M+H]+
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SPLASH=splash10-01r2-1797500000-dfe8257063b59b52aa5d
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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SPLASH=splash10-004i-0332690000-134ded84edafcdda1af2
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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907.39722	15.0
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998.60767	21.0
1130.89917	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002XR
PEPMASS=549.320686
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 170.0364; sirius atomic difference: 7C, 2H, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002XR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002XR
SCANS=1711
ADDUCT=[M+H]+
EXACTMASS=548.313385828539
FORMULA=N/A
SPLASH=splash10-0kdi-2981100000-55d71bc18e25fafc2696
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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91.05423	1485.3
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98.06008	2389.1
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116.07064	19721.5
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120.08086	27118.9
120.08482	2294.3
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199.14809	12119.1
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284.24619	3236.0
287.15982	1833.6
293.22641	9366.1
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294.22913	1516.2
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336.24072	5216.8
350.1427	3005.4
353.24829	3536.6
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460.25171	16080.0
461.25531	5605.5
478.26245	35693.2
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496.27365	8281.9
497.27698	1519.0
514.2843	4582.8
515.28125	2525.2
532.29419	4465.3
550.37994	1593.6
551.31915	1767.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002XS
PEPMASS=549.321201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 170.0369); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002XS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002XS
SCANS=1712
ADDUCT=[M+H]+
EXACTMASS=548.313900856341
FORMULA=N/A
SPLASH=splash10-004i-1942100000-4bfcfca9fcb1b515a69b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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136.12077	2019.2
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159.08028	2019.0
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478.26291	52380.4
479.26627	13267.6
496.2731	33369.9
497.27856	8668.3
514.21704	2258.4
514.28345	9528.7
532.29657	4075.8
549.26831	2805.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002XT
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
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IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002XT
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MS2_EXPLAINED_INTENSITY=N/A
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105.07018	40210.6
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231.17393	3648.2
237.16374	8831.1
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243.17412	4070.5
251.17963	20472.5
252.1869	22405.8
253.19479	33710.7
253.21983	2878.8
255.17126	2915.5
255.2108	16531.6
261.22208	2444.9
265.19336	4286.4
267.21036	4631.3
269.18982	4348.3
269.22543	3019.2
270.19818	4319.2
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279.2092	4756.4
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283.24219	7646.4
295.24197	10173.3
299.23599	4989.3
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307.24286	6105.5
309.25589	3446.8
313.25082	2999.9
325.25302	4555.7
327.26517	2384.4
339.26654	3974.3
363.30396	35811.5
381.31467	101922.3
399.32596	21311.1
467.63168	2379.5
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002XU
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MS2_EXPLAINED_INTENSITY=N/A
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85.0653	24325.8
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119.07675	2956.0
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137.09561	4676.3
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393.1366	3887.6
399.32556	330130.2
406.90445	4050.2
417.33704	9939.1
461.27032	13932.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002XV
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
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SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002XV
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497.29648	140.0
553.23523	134.0
571.26392	125.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002XW
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CHARGE=1
MSLEVEL=2
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SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002XW
SCANS=1716
ADDUCT=[M+H]+
EXACTMASS=549.33513299
FORMULA=N/A
SPLASH=splash10-00ls-0559620000-34397c038df05f5258bb
MS2_EXPLAINED_INTENSITY=N/A
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491.27707	75.0
492.34235	77.0
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497.25891	75.0
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498.30164	67.0
500.3067	77.0
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517.23962	197.0
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536.25079	85.0
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553.12494	86.0
553.24335	224.0
554.23126	116.0
554.26355	190.0
570.28168	77.0
571.26007	459.0
572.26392	174.0
573.25781	92.0
589.26978	433.0
590.25433	70.0
591.27411	133.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002XX
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002XX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002XX
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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183.11752	8224.3
184.0732	176334.5
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187.1479	17502.6
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197.13228	12123.7
199.14774	31164.7
201.1636	19454.2
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210.52673	2176.9
211.14809	10541.1
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215.17921	19157.4
225.16406	8533.7
227.17909	27065.4
229.1962	5880.4
231.17471	7207.1
233.19049	2352.7
237.16396	2495.9
238.08374	2537.6
239.18069	6310.7
241.19511	16259.7
243.21179	3174.8
245.18991	2431.1
251.17964	9629.1
253.19478	38486.2
254.20341	4280.1
255.21048	29278.6
256.09564	6793.9
265.19583	3220.2
267.21173	7200.5
269.22778	6211.2
271.20563	6373.4
273.22253	6678.4
279.21136	5295.9
281.22662	18909.5
283.24338	6653.3
285.22171	3793.5
287.23849	7617.5
293.22665	4197.6
294.23975	3032.6
295.24194	14781.6
297.22037	3287.4
299.23807	6077.1
307.24081	4059.4
309.25882	5411.4
312.1225	6712.6
313.25424	5345.0
325.25211	4814.9
353.32086	4357.5
363.30444	32125.8
381.31442	110419.1
399.32535	39320.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002XY
PEPMASS=551.425751
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=52.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 172.1415) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002XY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002XY
SCANS=1718
ADDUCT=[M+H]+
EXACTMASS=550.41845097
FORMULA=N/A
SPLASH=splash10-05tk-0931010000-07400c6def0ae986fc96
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002XZ
PEPMASS=553.436646
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 174.1523; sirius atomic difference: 17C, 18H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002XZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002XZ
SCANS=1719
ADDUCT=[M+H]+
EXACTMASS=552.429345507813
FORMULA=N/A
SPLASH=splash10-1001-0942120000-43fb266f99c3e9ddb45b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Y0
PEPMASS=553.440247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 174.1559; sirius atomic difference: 17C, 18H, -3O; buddy atomic difference: 17C, 18H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Y0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Y0
SCANS=1720
ADDUCT=[M+H]+
EXACTMASS=552.432946582031
FORMULA=N/A
SPLASH=splash10-1001-0952120000-9436a840ac11685f9820
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Y1
PEPMASS=555.315327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 176.031; sirius atomic difference: 6C, 8H, 6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Y1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Y1
SCANS=1721
ADDUCT=[M+H]+
EXACTMASS=554.30802708
FORMULA=N/A
SPLASH=splash10-0006-0449000000-a38c6d4d9ef927e0a84c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1822.90479	76.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Y2
PEPMASS=555.318325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=33.33
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 176.034) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Y2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Y2
SCANS=1722
ADDUCT=[M+H]+
EXACTMASS=554.311024560342
FORMULA=N/A
SPLASH=splash10-01ox-5619000000-2cf9b141b23334c81854
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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119.08651	6506.4
121.10194	6130.4
130.33284	2092.3
133.10208	4906.3
135.11734	5794.4
147.1171	4484.0
149.13303	3842.8
161.13281	3440.2
163.14891	2827.3
175.14929	3115.1
181.12245	2541.6
187.14908	2261.7
215.18152	2849.5
261.18674	4239.7
283.24234	3812.8
307.24252	3126.5
325.25385	5279.8
332.50296	2123.7
343.26492	37866.5
361.27432	24383.6
379.28607	7838.6
395.2923	3038.2
434.03052	2349.0
555.31311	4574.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Y3
PEPMASS=555.486023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 176.2017; sirius atomic difference: 14C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Y3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Y3
SCANS=1723
ADDUCT=[M+H]+
EXACTMASS=554.478722949219
FORMULA=N/A
SPLASH=splash10-0abi-0543290000-d1fa89ca0c46a4ba1073
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.05412	254.3
93.06969	679.4
93.98083	60.2
95.08533	1683.3
97.06503	174.9
97.10107	530.4
98.05975	124.1
99.08047	116.9
100.07542	298.7
100.11201	142.1
105.06961	538.5
107.08523	756.2
108.88887	56.1
109.06456	91.4
109.10098	1673.7
111.08009	233.1
111.11642	205.2
112.07586	98.1
113.09598	141.2
114.09115	338.3
117.06923	234.5
119.08527	955.4
121.06525	98.4
121.10092	1061.8
123.08022	232.3
123.11655	810.0
123.32314	60.0
125.09592	515.4
126.09108	489.7
128.10661	397.9
129.07007	112.3
129.45422	59.7
131.08525	929.1
133.10098	716.4
135.08003	232.5
135.11655	1118.0
136.5506	52.4
137.09544	142.5
137.13181	394.3
138.091	241.1
139.1111	285.7
140.10658	536.8
141.0688	90.8
142.12233	352.9
143.08508	355.9
145.10071	1428.6
147.11647	967.7
149.09564	289.7
149.1322	766.0
151.11124	196.5
151.14726	248.0
153.12694	129.5
154.12248	355.3
155.08485	275.7
156.13728	183.2
156.64125	58.8
157.10092	456.9
159.11655	1069.5
161.13199	1128.3
163.11125	359.5
163.14766	560.8
165.12744	111.7
165.16341	145.9
167.14281	132.0
168.13713	152.9
169.10066	336.3
170.15363	139.7
171.11641	696.7
171.14862	147.6
173.13205	1303.5
174.44563	63.9
175.11208	85.7
175.14775	826.7
177.12703	181.0
177.16302	343.2
179.14169	106.9
179.17992	82.1
181.10077	342.9
181.1564	79.6
182.15273	160.1
183.11655	468.6
184.17032	86.9
185.13216	742.0
187.10988	143.8
187.14763	1278.9
189.16322	553.1
191.14249	132.3
191.17902	265.8
193.19322	117.6
194.153	71.2
195.11667	364.8
197.13185	733.1
199.14772	997.2
201.12474	85.0
201.16321	1179.1
203.14247	86.1
203.17876	422.8
205.15839	123.9
205.19557	221.5
207.20901	113.3
209.13164	392.7
211.14737	628.7
213.12715	81.4
213.16338	866.3
215.14122	145.5
215.17871	811.1
217.15814	120.5
217.19489	481.4
219.17299	102.9
219.21101	160.4
220.16614	77.1
221.18936	72.8
223.14742	374.3
225.1629	645.4
227.14395	91.4
227.17905	735.4
229.15855	115.4
229.19392	731.5
231.17186	87.0
231.21034	537.6
233.18967	135.6
233.22595	244.6
234.18639	99.0
237.16296	426.7
239.17944	482.3
241.15874	107.1
241.19475	595.9
243.17351	211.8
243.21013	941.5
245.18916	180.2
245.22575	483.9
247.205	176.6
247.23969	107.2
249.16293	113.7
251.17841	315.2
253.19453	745.7
255.17299	186.8
255.2101	619.7
257.18869	215.9
257.22565	619.5
259.16302	98.4
259.20474	234.6
259.2403	184.8
261.17825	61.9
261.22064	803.8
261.25928	92.9
262.2168	93.8
264.2291	88.5
265.19409	340.4
267.20999	588.8
269.18787	264.0
269.22571	701.7
271.20441	359.8
271.24109	497.6
273.21866	190.2
274.21933	87.1
275.23566	124.3
276.23279	112.5
278.24731	283.8
279.21042	404.2
281.22586	564.7
283.20459	421.7
283.24097	693.7
285.22052	406.0
285.25742	342.4
287.23645	146.3
288.23041	101.8
289.24893	97.5
290.24686	133.6
292.26334	97.7
293.19284	77.4
293.22543	484.9
295.20526	111.9
295.24121	435.7
297.22049	493.8
297.25693	546.2
299.23624	651.6
299.27289	274.0
300.23016	130.0
301.21078	87.5
301.2511	151.6
302.24719	144.2
304.26199	139.1
307.20358	104.8
307.24106	444.3
309.22128	169.4
309.25592	293.6
310.25024	74.0
311.23642	893.1
311.27209	364.6
313.25208	509.1
313.28751	161.8
314.24719	77.3
315.2312	110.4
315.26797	127.3
316.26306	201.1
317.24872	65.2
318.27789	134.5
321.21945	228.5
321.25745	173.8
323.23456	159.9
323.272	166.0
325.25211	1067.0
327.26654	386.3
327.30716	52.6
328.26266	136.9
329.24692	116.4
329.2865	124.3
330.27975	166.5
332.29346	95.9
335.23712	190.3
337.25613	236.8
337.28482	243.6
339.26685	850.7
341.28122	386.0
343.30051	115.7
344.16541	139.4
344.29269	147.7
346.30923	83.5
349.25525	210.9
351.27985	144.7
352.17737	67.0
353.28241	797.6
355.29886	274.6
356.29517	84.4
357.30649	86.6
358.31223	154.2
360.32227	73.7
362.17792	79.6
363.26801	236.9
365.31232	208.2
367.29834	755.2
368.28992	68.4
369.31216	390.6
370.30862	100.0
371.32687	128.3
372.32489	191.2
374.33914	108.2
374.90924	60.8
377.29916	268.2
379.32376	176.8
381.31345	678.0
383.32877	506.8
384.32556	143.9
386.33984	338.9
391.30096	362.4
393.31967	181.5
395.3295	1600.9
397.34454	586.4
398.34119	265.7
399.32135	64.8
399.35992	56.5
400.35614	385.7
402.36127	80.4
405.315	494.6
407.3288	298.4
409.34427	1639.8
411.35916	389.2
412.35675	1035.5
414.37024	450.2
418.63403	69.1
419.33023	608.7
421.34415	289.5
422.34824	74.9
423.36017	1276.9
424.35779	69.2
425.33865	196.2
426.3725	1139.1
427.36334	61.9
428.38708	297.4
433.34558	690.6
435.36383	172.3
437.34018	639.5
438.37137	61.4
439.35712	274.0
440.38937	495.3
447.35974	285.6
451.35617	969.5
453.37012	215.5
454.40594	241.2
457.37619	157.8
458.43536	148.5
465.37112	728.8
468.38443	195.8
475.43231	135.7
479.38239	156.1
482.40948	128.0
485.40936	232.4
488.7316	58.4
493.44012	724.5
503.42377	3289.9
510.4671	393.8
520.4505	2146.3
521.43445	14251.1
532.68176	61.9
538.46051	14279.7
538.62665	92.1
555.22876	139.5
555.48688	21438.9
555.70068	133.9
555.7359	93.1
555.78204	129.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Y4
PEPMASS=556.331654
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 177.0474); spectral match to CCMSLIB00005464915, "2-((6R)-3-hydroxy-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Y4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Y4
SCANS=1724
ADDUCT=[M+H]+
EXACTMASS=555.32435431
FORMULA=N/A
SPLASH=splash10-0v01-0696020000-7104a07554b5a35deeb9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.78947	76.0
58.15542	71.0
71.16372	61.0
76.89977	58.0
77.04012	87.0
81.07159	267.0
83.08947	65.0
84.08163	173.0
84.80471	70.0
86.0977	354.0
91.05756	216.0
93.07014	364.0
93.19991	64.0
95.08658	1178.0
96.0936	177.0
97.06662	235.0
97.10236	906.0
98.10816	83.0
99.08301	59.0
104.05564	86.0
104.10712	98.0
104.23052	59.0
104.33303	60.0
105.07131	973.0
106.05015	135.0
106.07331	92.0
107.04941	268.0
107.08659	1168.0
109.00272	77.0
109.06385	108.0
109.1022	1339.0
110.06962	241.0
110.10028	60.0
111.04058	59.0
111.08187	90.0
111.12082	186.0
112.12222	66.0
113.03777	63.0
113.09901	234.0
115.05637	58.0
116.07139	99.0
117.07173	276.0
119.0648	72.0
119.08645	1182.0
119.62609	59.0
120.08223	289.0
121.06532	89.0
121.10133	1238.0
122.10851	253.0
123.07938	179.0
123.11689	593.0
124.07999	144.0
124.12079	210.0
125.09696	424.0
125.12476	84.0
126.02326	3952.0
126.05965	60.0
127.02976	133.0
127.05748	64.0
127.11217	154.0
128.01338	85.0
128.06233	83.0
128.12192	64.0
129.06949	188.0
129.10329	119.0
130.09016	58.0
131.0094	69.0
131.08551	847.0
132.09019	169.0
133.06966	57.0
133.10216	1035.0
134.104	252.0
135.08534	103.0
135.11725	1768.0
136.08476	69.0
136.12195	57.0
137.09789	488.0
137.13048	273.0
138.1032	148.0
139.0787	81.0
139.11099	111.0
142.07622	63.0
143.08521	932.0
143.11934	110.0
144.09807	96.0
144.2103	60.0
145.10074	2689.0
146.10463	426.0
147.11632	2539.0
147.15163	74.0
148.00336	85.0
148.12267	87.0
149.09862	149.0
149.13211	1284.0
150.09782	135.0
150.13414	444.0
151.11108	362.0
151.1489	256.0
152.11201	79.0
153.08733	60.0
153.12331	85.0
154.08623	58.0
155.08598	572.0
155.11877	58.0
156.09291	187.0
157.10117	1729.0
158.10492	306.0
158.14645	59.0
159.11714	4767.0
160.12077	854.0
160.55573	62.0
161.13263	4426.0
162.05188	60.0
162.09686	59.0
162.1356	699.0
163.11377	623.0
163.14725	752.0
164.03899	441.0
164.11487	118.0
164.15204	105.0
164.45628	58.0
165.12514	392.0
165.16885	173.0
166.08621	87.0
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167.08711	166.0
167.1467	63.0
168.09094	65.0
168.1396	62.0
169.05287	66.0
169.10132	754.0
169.12918	120.0
170.10722	145.0
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171.07944	73.0
171.11699	1328.0
172.12086	217.0
173.09622	492.0
173.13289	2640.0
174.09868	75.0
174.14032	255.0
175.11314	770.0
175.14807	2200.0
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177.06113	67.0
177.12903	314.0
177.16252	280.0
178.06178	90.0
179.10538	65.0
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180.09613	64.0
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182.11525	72.0
183.11662	1105.0
184.07542	182.0
184.11513	144.0
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186.13638	467.0
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188.08408	81.0
188.14973	392.0
189.12871	380.0
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190.11751	84.0
190.16513	164.0
191.11639	110.0
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191.18002	374.0
192.17973	61.0
194.10298	92.0
195.11491	545.0
196.12097	249.0
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198.13646	409.0
199.14752	3826.0
200.11009	67.0
200.15042	683.0
201.09663	58.0
201.12881	503.0
201.16573	1797.0
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210.13556	293.0
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212.10216	112.0
212.14943	981.0
213.08435	88.0
213.16435	2669.0
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214.16429	300.0
215.08453	163.0
215.10965	84.0
215.14455	1180.0
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NAME=Candidate bile acid C23_dihydroxy (delta mass 177.0445) [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Y6
PEPMASS=556.330036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 177.0457); spectral match to CCMSLIB00005464915, "2-((6R)-3-hydroxy-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Y6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Y6
SCANS=1726
ADDUCT=[M+H]+
EXACTMASS=555.32273572
FORMULA=N/A
SPLASH=splash10-0gdj-0795010000-11dbb8aac5c474b48ab6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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618.18787	65.0
1969.60486	59.0
1978.24512	79.0
1989.20508	60.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Y7
PEPMASS=557.45575
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 178.1714; sirius atomic difference: 13C, 22H; buddy atomic difference: 13C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Y7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Y7
SCANS=1727
ADDUCT=[M+H]+
EXACTMASS=556.448449511719
FORMULA=N/A
SPLASH=splash10-0ums-0492000000-f58dff07fcc6612ffde8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap
IONIZATION=ESI
CHROMATOGRAPHY=LC
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481.02078	946.9
487.37607	1005.1
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504.42148	947.4
521.43256	5635.4
522.43311	2089.0
557.73804	1047.9
558.45361	2807.8
559.45813	2114.1
559.64594	1842.1
560.02606	928.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Y8
PEPMASS=557.456604
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 178.1723; sirius atomic difference: 13C, 22H; buddy atomic difference: 13C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Y8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Y8
SCANS=1728
ADDUCT=[M+H]+
EXACTMASS=556.449304003906
FORMULA=N/A
SPLASH=splash10-0umj-0492000000-395c47bf3c51e057fa1e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap
IONIZATION=ESI
CHROMATOGRAPHY=LC
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153.48756	626.3
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195.11757	6807.9
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196.9287	7193.1
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198.13669	862.7
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200.15213	1072.8
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207.118	1037.9
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217.19603	1852.3
219.21043	996.2
221.13205	1770.9
221.15591	1240.6
222.25496	21726.1
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223.14804	7242.3
223.1703	888.9
225.16412	10425.5
226.16808	1396.2
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241.19534	5984.4
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281.22632	5679.3
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285.22195	2188.4
285.25827	1907.6
289.21277	1782.9
291.23239	3427.1
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294.24164	870.2
295.24179	3679.0
297.22189	2237.5
297.25937	954.1
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303.23038	3973.9
305.24472	2622.8
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331.26401	3298.8
332.15735	1513.7
333.27264	809.5
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521.43414	5738.6
522.43646	2438.6
558.12231	1588.3
558.47174	2558.1
559.27667	1223.5
559.45923	1425.9
560.03857	2215.6
END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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1959.65759	228.0
1981.52417	192.0
1982.35608	200.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002YD
PEPMASS=558.379852
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 179.0956; sirius atomic difference: 10C, 13H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002YD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002YD
SCANS=1733
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EXACTMASS=557.372552070256
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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487.32135	4344.6
505.33353	8316.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002YE
PEPMASS=561.344092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 182.0598; sirius atomic difference: 8C, 10H, 2N, 1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002YE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002YE
SCANS=1734
ADDUCT=[M+H]+
EXACTMASS=560.33679156
FORMULA=N/A
SPLASH=splash10-0a6r-0794820000-a0c55ee11b347e28c965
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002YF
PEPMASS=561.430115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=26.143
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 182.1458; sirius atomic difference: 10C, 18H, 2N, 1O; buddy atomic difference: 15C, 18H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002YF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002YF
SCANS=1735
ADDUCT=[M+H]+
EXACTMASS=560.42281475
FORMULA=N/A
SPLASH=splash10-03kd-1943230000-f7abff2f8faf87461e5d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002YG
PEPMASS=562.341619
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 183.0573) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002YG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002YG
SCANS=1736
ADDUCT=[M+H]+
EXACTMASS=561.33431938
FORMULA=N/A
SPLASH=splash10-004l-0698300000-5e6c69351dc484aa86ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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564.31696	109.0
564.38177	188.0
565.24957	179.0
772.49115	66.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002YH
PEPMASS=562.340759
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 183.0565) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002YH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002YH
SCANS=1737
ADDUCT=[M+H]+
EXACTMASS=561.333459277344
FORMULA=N/A
SPLASH=splash10-0f6y-0012492210-08ea987fe5e80be36b3b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
158.43565	10.7
159.23299	6.5
161.07394	19.6
165.11156	68.7
166.01494	39.6
167.25911	8.4
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169.1256	12.4
171.15387	47.1
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174.06935	8.3
175.05688	169.6
176.06509	50.5
177.12259	62.6
178.16591	15.0
179.48811	8.0
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183.13449	34.8
183.98863	22.1
185.19006	57.5
186.06834	58.4
187.16368	36.4
188.15924	12.3
189.12155	39.0
190.0972	26.9
191.12956	17.4
192.76022	7.9
195.05093	62.1
196.14249	22.1
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198.18494	13.8
199.20493	106.6
200.06947	13.0
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203.14282	54.1
204.14058	28.8
206.16411	11.1
207.1814	34.3
208.08124	31.7
209.18073	44.7
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212.1412	17.8
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220.08272	31.5
221.13589	50.7
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224.04112	8.3
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226.1647	51.2
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229.19286	118.9
230.19185	73.1
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232.19566	57.3
233.21646	110.2
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236.19054	7.1
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240.26782	36.5
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249.1545	21.7
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293.20392	39.2
294.24286	57.9
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300.1925	62.9
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304.27106	39.1
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310.34283	93.1
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312.17706	14.0
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318.28296	62.9
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326.22351	85.9
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345.26776	80.7
346.20245	62.1
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350.4064	72.5
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355.38788	106.8
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357.1962	297.2
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366.30289	8.4
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368.55685	66.9
369.19757	142.1
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377.27197	82.3
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382.22748	43.2
383.30792	119.3
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388.35846	103.4
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418.31653	99.2
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422.04822	101.7
423.22357	121.1
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425.33093	178.1
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430.15326	159.6
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433.33521	157.2
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435.33759	273.9
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447.41583	156.1
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450.44781	219.2
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453.51215	172.6
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458.30865	110.5
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575.69696	26.0
576.36322	19.0
577.51587	54.5
578.55676	42.3
579.66589	78.6
580.68939	63.8
581.51154	48.3
582.65741	70.4
583.36963	19.4
584.50403	58.3
586.50128	97.2
587.48389	60.1
588.35883	44.9
589.4165	20.4
590.4184	29.2
591.44214	51.2
592.43634	89.3
593.72882	115.8
594.69226	11.4
595.59674	59.0
596.43335	21.2
597.49451	70.0
598.40625	16.4
599.33307	21.9
600.42889	25.0
601.19379	32.6
601.87311	22.1
603.38794	129.7
604.38745	250.4
605.4494	118.4
606.37018	81.8
607.18457	24.4
608.63342	65.8
609.38342	80.6
611.4115	40.7
612.35016	24.8
613.51898	59.4
614.74884	26.6
615.45648	126.1
616.24719	141.1
618.53229	39.1
619.46735	41.1
620.53314	77.1
621.4668	26.4
622.34125	30.9
623.2478	36.1
623.92487	7.4
624.87427	46.6
626.38116	156.1
627.52222	96.5
628.33929	77.7
629.32404	185.3
630.30927	37.9
631.02985	12.0
632.27271	25.0
633.40137	50.5
634.77368	49.2
635.44891	103.9
636.34943	47.5
637.32428	43.3
638.5105	51.2
639.8335	51.9
641.32367	23.7
642.6012	56.2
643.39093	33.7
644.47449	66.3
645.46918	45.0
646.50708	31.5
647.77728	35.6
648.42542	47.4
649.37714	41.0
650.46637	79.8
652.29364	381.4
653.4425	170.3
654.54932	73.9
655.40796	35.6
656.38593	39.5
657.39667	26.2
658.52313	142.5
659.57727	127.0
660.52069	25.8
661.46716	80.6
662.59662	66.1
663.69037	92.0
664.56653	94.3
665.52417	163.3
666.43213	33.6
667.58252	110.9
668.45593	768.0
669.383	350.8
670.22583	118.6
671.20551	66.4
672.56689	49.2
673.55408	104.6
674.46356	550.7
675.53821	75.8
676.48871	81.7
677.68994	101.3
678.53632	62.8
679.82983	28.0
680.96002	86.0
681.62769	100.1
682.36005	215.4
683.18042	92.0
684.17139	150.1
685.34265	116.3
686.58228	145.1
687.52234	121.1
688.69904	163.1
689.57758	87.1
690.44666	117.7
691.44336	82.3
692.80426	113.8
693.49469	118.7
694.56207	166.5
695.42584	40.9
696.46191	159.0
697.60669	59.2
698.44153	106.9
699.50195	44.1
700.58441	39.4
701.70148	58.8
702.47351	56.4
703.69891	156.3
704.45685	181.8
705.46118	100.4
706.46405	40.0
707.61829	90.6
708.4903	85.1
709.52814	80.6
710.58832	30.5
711.72314	105.1
713.33783	588.4
714.09546	282.7
715.30725	79.0
715.94012	30.5
716.59692	41.4
717.60626	82.3
718.62122	58.3
719.75116	164.5
720.62451	127.4
721.4585	108.0
722.53052	70.1
723.55609	70.4
724.466	82.6
725.63373	50.5
726.61664	164.9
727.66888	62.7
728.45148	45.4
729.59973	101.4
730.93597	687.1
732.38519	86.3
733.43152	687.8
734.38654	355.0
735.57373	406.3
736.72357	239.2
737.45813	58.8
738.36151	48.7
739.31787	80.2
740.43164	81.9
741.40814	137.5
742.52649	248.8
743.49249	58.7
744.51453	85.1
745.47528	18.6
746.58533	77.0
747.59155	105.0
748.55139	136.3
749.51483	152.7
750.47876	116.0
751.61377	114.3
752.44434	27.4
753.72729	23.9
754.76447	35.8
755.59729	87.3
756.55377	35.3
757.63159	16.7
758.52576	79.2
760.25684	72.2
761.4989	57.0
762.71649	52.1
763.67181	62.2
764.55499	67.5
765.53101	33.7
766.45392	20.2
767.6026	138.6
768.55597	329.5
769.59967	135.0
770.57373	59.9
771.60504	136.6
772.63422	64.7
773.59778	74.2
774.5799	28.6
775.68896	57.7
776.67847	105.1
777.68518	48.4
778.47943	70.0
779.42126	26.2
780.45282	47.6
781.55145	127.1
782.61017	89.1
783.64038	90.2
784.50519	38.6
785.82782	50.3
786.60803	70.4
787.54327	80.4
788.35101	42.4
789.29553	19.1
790.81757	22.9
791.60632	82.1
792.47668	167.4
793.4848	79.1
794.41046	101.6
795.71497	60.3
797.03436	20.0
798.50922	32.6
799.56854	28.3
801.51166	22.2
802.56018	7.6
803.56042	19.7
804.70013	74.0
805.61877	77.0
806.61096	98.2
807.5116	65.0
808.50391	38.1
809.45624	25.7
810.51215	64.1
811.23016	13.3
812.53717	175.4
813.54761	36.7
814.46613	28.4
815.49713	43.1
816.19244	6.3
816.83508	6.3
818.09625	23.7
818.74957	12.2
819.54419	42.4
820.63184	13.6
821.79114	12.9
822.487	24.7
823.47205	37.7
825.46832	37.4
826.61755	53.5
828.534	35.4
829.71173	9.6
830.50403	28.9
831.40961	7.8
832.38397	66.4
833.50214	63.1
834.57941	50.1
835.44159	79.1
836.59583	96.8
837.54962	69.9
838.61261	31.8
839.73315	46.6
840.43164	230.6
841.4953	77.3
843.59094	8.6
844.47144	26.5
845.63293	85.9
846.49182	1162.6
847.48456	658.6
848.47479	346.9
849.58215	211.0
850.61853	237.0
851.54272	23.8
852.5686	28.4
853.63721	16.3
854.52545	3.7
855.58057	21.6
856.63855	4.7
857.56299	46.2
858.90753	5.9
859.65692	27.1
860.57477	44.8
861.57666	82.7
862.51422	154.4
863.53638	84.0
864.50897	86.8
865.55884	32.0
866.55371	8.8
868.56537	298.4
869.48157	177.6
870.78992	54.0
871.72626	192.3
872.70721	155.6
873.73193	108.0
874.65582	70.1
875.54816	17.3
876.5351	6.6
877.38873	33.0
878.6347	46.4
879.61206	18.4
880.6684	226.4
881.6095	573.1
882.72015	143.3
883.7196	45.1
884.44135	64.4
885.55109	28.2
887.20514	34.0
887.96521	11.1
888.80463	12.1
890.60907	27.4
892.37549	75.3
893.55829	91.8
894.59119	7.6
895.367	25.8
896.53601	46.8
897.46039	53.2
898.63043	14.6
899.52936	23.8
900.55426	28.6
902.35028	6.5
903.51776	6.5
904.62201	84.0
905.56531	22.4
906.58093	85.3
907.71985	37.2
908.55505	3.9
909.64368	28.7
910.56989	29.9
911.53418	21.6
912.56793	48.0
913.99017	8.9
914.60187	8.3
916.58929	5.5
917.50092	12.8
918.64795	17.8
919.55658	37.2
920.58099	51.1
921.5697	36.5
922.77057	46.4
923.64783	8.0
924.58038	53.2
925.65967	22.4
926.59821	9.7
928.02521	14.8
930.21594	29.9
931.69397	11.1
932.62805	12.4
933.54742	28.0
935.33649	74.9
936.52643	33.1
937.61279	40.0
938.57007	23.3
939.56158	10.5
940.83514	12.4
941.49579	34.9
942.50726	18.2
945.51923	6.5
946.8009	41.6
947.52698	44.7
948.51904	75.6
949.4505	19.3
950.48096	109.0
951.70575	47.3
953.61499	227.6
954.66864	160.0
957.45807	57.7
958.66229	19.2
959.50543	13.0
960.59973	60.9
963.93463	35.6
964.63873	40.1
965.60059	39.8
966.42773	24.3
967.6748	44.1
968.55823	40.3
969.6571	43.0
972.38696	20.3
973.4502	21.1
974.45972	16.5
975.67841	141.0
976.62994	96.4
977.62097	144.8
978.52478	48.7
979.70178	33.3
980.60199	17.1
981.79865	9.9
982.70587	38.0
983.80457	25.4
985.12146	33.4
985.80548	11.2
986.66559	30.4
987.98236	20.0
989.76013	10.8
990.46094	35.2
991.50867	27.9
993.82281	8.4
994.58679	16.8
996.29321	6.2
997.54211	13.7
998.92157	12.6
1004.56848	4.2
1006.80096	10.7
1008.02393	20.4
1008.6731	15.5
1009.73102	35.1
1010.67584	44.9
1011.58173	44.6
1012.34357	7.2
1015.68323	19.1
1017.55157	35.7
1019.70758	5.6
1020.67932	27.0
1021.77301	14.0
1025.58447	3.4
1030.67212	17.9
1031.54529	8.8
1033.69763	19.4
1036.48743	29.8
1037.61279	22.7
1038.45459	27.1
1039.67566	24.6
1056.28784	4.7
1063.7207	9.0
1084.27795	6.2
1099.72583	23.7
1101.59448	4.1
1103.76379	3.4
1109.65552	4.5
1119.52734	3.5
1130.79553	5.9
1132.10022	7.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002YI
PEPMASS=562.357838
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 183.0735; sirius atomic difference: 5C, 13H, 1N, 6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002YI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002YI
SCANS=1738
ADDUCT=[M+H]+
EXACTMASS=561.350538457659
FORMULA=N/A
SPLASH=splash10-0ab9-0940000000-1f4fc6116e4826c37d5b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.02324	6911.2
101.4532	1718.4
105.06989	11143.9
107.08555	10925.5
109.0284	2901.3
109.06493	9616.0
109.10122	24617.5
110.0837	2867.9
111.04404	2510.5
111.11661	2482.6
115.03876	1893.4
117.07001	2435.6
119.03397	4001.7
119.08546	9149.5
121.02844	8098.7
121.0646	4297.7
121.10115	19618.9
123.0803	3697.1
123.11683	8728.0
125.02316	3983.2
125.05964	4378.1
127.0388	2563.3
131.08557	7995.7
133.06451	2968.1
133.10114	10923.2
135.08057	7839.0
135.11674	19147.1
137.05949	2899.0
137.09598	3547.6
137.13239	3610.4
139.03877	3927.8
139.07513	1927.0
143.03372	7955.8
143.08548	3355.1
145.10109	10648.7
147.08044	3739.0
147.11676	9343.3
149.09607	5493.0
149.13258	9379.4
151.07541	6375.2
151.14818	1997.3
153.05437	1770.1
155.03369	5696.3
155.08566	2128.0
157.0493	1606.4
157.07935	2393.1
157.10112	3733.6
159.02855	1823.2
159.0799	2180.0
159.11673	7338.5
161.04445	2611.9
161.09593	2455.4
161.13249	10283.5
163.07521	4223.5
163.14801	7004.9
165.03958	1720.2
165.09117	7538.0
169.10103	2890.6
171.11665	3330.4
173.04459	2210.9
173.09641	2327.7
173.13246	4743.2
175.07524	3305.5
175.11159	1444.3
175.1481	10050.0
177.09099	6612.2
177.16371	6786.8
179.0701	1747.9
179.17923	5601.0
181.08578	5558.4
181.10071	2293.7
183.1165	3541.1
185.04425	1735.5
185.1321	5857.2
187.11108	2198.5
187.1478	7801.5
189.039	3499.3
189.09059	2635.4
189.16374	9685.7
191.10634	2754.6
191.17926	4353.3
193.08557	2217.5
193.19496	2420.6
195.06474	2658.3
197.13254	2434.1
199.14769	4703.4
201.16425	7201.2
203.14302	1869.5
203.17944	10320.5
205.09682	2183.0
205.15833	1581.0
205.19524	2529.3
207.06435	2215.1
207.10191	3619.2
208.7373	1570.6
211.14861	2081.7
213.03984	1607.2
213.16403	3754.3
215.17923	5399.8
217.08556	2329.3
217.19525	10265.2
219.06401	1786.1
219.2106	3440.9
221.19044	2993.7
222.97623	1477.0
223.14781	2749.7
225.07686	1426.8
227.09079	1883.1
227.17946	2691.7
229.19487	4093.8
231.17352	2115.8
231.21114	9969.8
233.07994	1566.5
233.22655	3339.9
235.09647	3839.6
237.07594	2556.8
239.1803	1871.0
241.07065	5108.2
241.19502	2422.6
243.08617	2378.8
243.13359	3141.8
243.21068	2808.0
245.08028	2530.1
249.22118	3137.1
253.10675	2650.5
257.10251	2137.8
257.22672	2257.6
259.08127	1960.4
259.24213	7483.0
263.09125	2798.5
267.08676	1750.2
269.1019	1790.0
269.22665	1955.1
271.242	10561.3
272.24463	1963.4
273.25742	7792.7
279.20972	2246.4
281.10144	5459.4
281.22748	1967.4
283.24179	5115.5
285.25806	9232.4
286.26151	1675.7
289.09155	3194.7
291.37921	1525.6
295.24219	2336.1
297.2572	4174.1
299.1127	8802.7
303.26785	5122.1
307.2417	3415.1
309.25714	2880.7
311.25665	1794.1
313.25308	3272.4
314.27289	1729.1
315.26816	3707.1
321.25711	1943.6
325.25204	2598.4
327.26743	2913.0
331.26337	1972.4
357.27881	2832.6
359.08301	1425.5
369.27814	2692.7
405.47134	1531.0
409.27451	1925.7
411.70023	1551.3
437.26788	4571.4
440.6879	1485.0
455.27844	4022.8
473.28925	7661.4
491.30026	5469.7
509.31113	2992.7
561.36353	3745.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002YJ
PEPMASS=562.359286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 183.075; sirius atomic difference: 5C, 13H, 1N, 6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002YJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002YJ
SCANS=1739
ADDUCT=[M+H]+
EXACTMASS=561.3519856577
FORMULA=N/A
SPLASH=splash10-0a4r-0930000000-fdc166d6fe1b153ecde9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.02334	4032.3
105.06995	4819.4
107.08554	6736.2
109.02861	2340.7
109.06479	4006.7
109.10123	16454.6
111.08047	3082.8
113.0234	1681.6
119.08553	7000.5
121.06476	5148.4
121.10131	11513.5
122.43336	1570.7
123.08051	4539.0
123.11681	4880.1
125.02336	2344.1
125.05954	1823.0
127.03928	1521.8
131.08549	6332.2
133.06488	2154.3
133.10114	6615.3
135.08037	4919.3
135.11681	10632.5
137.05948	1873.7
137.09607	3200.0
137.1324	1271.0
139.07539	2206.9
143.03398	7036.9
143.08539	1871.6
145.06508	2227.5
145.1012	5594.2
147.08069	2369.5
147.11688	8138.0
149.09601	1719.9
149.13261	5943.7
151.07588	2367.4
155.03394	3688.6
157.10117	1904.3
157.6375	1466.2
159.08095	1618.2
159.11691	5109.7
160.48415	1685.3
161.04448	3164.2
161.09637	2885.8
161.13255	5840.4
163.11209	1919.0
163.14821	2559.7
165.09087	3879.4
171.11679	1927.5
173.04405	2308.0
173.13261	4651.1
175.07541	1981.9
175.11211	1837.0
175.14821	8487.4
177.09088	2133.0
177.16393	3126.1
179.17976	2512.6
181.08571	3001.3
183.11679	1462.1
185.13278	5182.1
187.11201	1734.5
187.14793	3073.7
187.75439	1363.5
189.03816	1509.1
189.09096	2710.8
189.1636	7357.7
191.17957	4427.2
193.08612	3284.6
199.14812	2018.4
201.16367	5059.4
203.17947	4289.5
205.19472	2469.3
215.17955	3381.7
217.1951	4845.8
219.21089	3426.3
221.18996	1629.5
227.09196	2210.8
227.17917	2260.4
229.19507	2262.4
231.21068	5008.1
233.22662	3234.2
235.09677	2643.2
237.07631	3231.5
239.09285	1666.6
239.18092	1442.8
241.07065	5785.6
249.22121	3539.0
250.78604	1695.0
251.0909	1881.0
253.10785	2405.5
255.08647	2108.2
259.2421	5253.9
263.09137	2608.5
271.24188	4472.5
273.25778	3292.1
277.82025	1533.5
281.10196	4298.5
283.24069	2350.3
285.25745	5190.6
289.25311	1984.4
297.25714	2843.7
299.11221	3013.3
301.25269	2092.9
303.26849	2222.0
307.24371	1587.1
317.97211	1434.1
321.2561	2065.6
325.25238	2316.6
339.26859	2795.3
357.27863	1918.3
369.27866	1788.8
380.27115	1680.3
437.2691	2351.4
449.16504	1418.9
452.14093	1573.3
455.27936	3047.7
473.28967	5393.8
491.30133	3912.9
509.31079	2319.4
574.90729	2085.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002YK
PEPMASS=562.374939
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=26.2375
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 183.0906; sirius atomic difference: 9C, 13H, 1N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002YK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002YK
SCANS=1740
ADDUCT=[M+H]+
EXACTMASS=561.36763896
FORMULA=N/A
SPLASH=splash10-01ri-1952430000-2301329890a41c26eda8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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564.42102	176.0
603.92896	128.0
649.36981	144.0
657.12817	96.0
667.03076	128.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002YL
PEPMASS=563.35721
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 184.0729) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002YL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002YL
SCANS=1741
ADDUCT=[M+H]+
EXACTMASS=562.349909801294
FORMULA=N/A
SPLASH=splash10-0079-6931110000-f47f1a61f2ee4be4d0df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.03434	4425.2
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81.06964	81898.4
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81.0731	1334.3
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83.0494	66614.3
83.05012	43636.9
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83.05155	5607.6
83.05228	1124.2
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83.08455	9494.5
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83.08598	12567.1
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83.08743	3020.0
83.08814	1056.5
85.02301	793.3
85.02376	7405.5
85.0245	11970.1
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85.02673	230219.5
85.02747	427800.0
85.02821	610640.8
85.02896	536097.7
85.0297	327617.8
85.03045	135114.3
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85.03194	13213.7
85.03268	12734.5
85.03342	7692.2
85.03416	6045.1
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85.06314	2669.0
85.06388	6490.5
85.06463	9795.2
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85.06612	4230.8
85.06686	1992.8
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86.0582	1696.3
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86.05972	4674.3
86.06047	4519.9
86.06123	3043.0
86.06199	1283.8
87.04161	3297.2
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87.04392	29986.6
87.04469	25154.2
87.04546	15024.4
87.04623	5607.7
87.047	1087.7
89.41927	1816.9
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89.42088	2914.2
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89.42249	1084.2
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90.57861	1986.8
90.57943	2381.8
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90.58106	1161.3
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91.05293	2939.5
91.05376	4727.5
91.05458	5248.6
91.0554	4214.0
91.05623	2436.6
91.05705	1017.7
93.06628	931.8
93.06714	5123.8
93.06799	18975.0
93.06884	36062.8
93.06969	52036.0
93.07054	45623.2
93.0714	27573.6
93.07224	11054.9
93.0731	2538.6
93.07394	526.4
95.04514	136.0
95.04602	2711.3
95.0469	10749.1
95.04778	22740.7
95.04866	35739.7
95.04954	36507.9
95.05042	23781.9
95.05129	11669.9
95.05217	3064.8
95.05305	534.0
95.0811	570.6
95.08198	3275.7
95.08286	14287.3
95.08374	43499.1
95.08462	74336.9
95.08549	95899.7
95.08637	74407.4
95.08725	43611.4
95.08813	14752.3
95.08901	3837.0
95.08989	668.4
97.02703	1617.1
97.02794	2955.1
97.02885	3619.0
97.02975	3137.1
97.03065	1855.0
97.03156	607.3
97.06129	672.2
97.06219	4032.4
97.0631	10470.6
97.064	17345.9
97.06491	19741.7
97.06582	13643.2
97.06673	7073.5
97.06763	1973.8
97.06854	1174.4
97.09776	753.5
97.09866	2088.6
97.09957	6420.7
97.10048	10830.7
97.10139	13751.5
97.10229	10623.6
97.1032	5897.3
97.10411	1302.6
99.04055	1757.8
99.04149	9433.1
99.04242	22085.5
99.04336	35812.5
99.04429	37596.8
99.04523	24572.8
99.04616	12060.2
99.0471	3494.1
99.04803	1315.4
99.07809	1382.8
99.07903	3087.3
99.07996	4499.9
99.08089	4651.2
99.08183	3407.1
99.08276	1677.8
101.05608	529.8
101.05704	1871.4
101.05801	5914.2
101.05897	9777.7
101.05993	11045.4
101.06089	7519.9
101.06186	3766.6
101.06282	1292.8
105.06606	1306.2
105.06709	7087.2
105.06811	17126.2
105.06912	28047.4
105.07014	30893.6
105.07117	21014.7
105.07219	10879.8
105.07321	3095.3
105.07423	654.3
107.08084	1388.1
107.08189	5061.9
107.08295	19842.1
107.084	41642.6
107.08504	64815.4
107.0861	63741.2
107.08715	40415.3
107.0882	18817.6
107.08925	4931.2
107.0903	1613.3
108.32616	1040.0
108.32723	1985.4
108.3283	2353.9
108.32937	1890.2
108.33044	975.2
109.02554	929.1
109.02663	2429.4
109.0277	4069.3
109.02879	4643.5
109.02986	3718.5
109.03094	2008.0
109.03202	564.8
109.06131	1505.1
109.06239	5959.3
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109.06455	18006.2
109.06564	16494.2
109.06671	10028.6
109.06779	4103.4
109.06887	697.9
109.0925	58.5
109.09358	5143.0
109.09466	2291.0
109.09574	1901.4
109.09678	4226.6
109.09786	16942.3
109.09895	54515.8
109.10002	95667.4
109.1011	127350.4
109.10218	101569.8
109.10326	59882.6
109.10435	20984.9
109.10542	5506.2
109.10651	1766.2
109.10759	1675.4
111.03902	788.0
111.04013	4134.1
111.04124	17202.9
111.04235	34939.0
111.04346	53149.3
111.04457	50725.8
111.04568	32118.1
111.04679	14964.4
111.0479	4323.8
111.04901	1474.6
111.0758	769.6
111.0769	1768.5
111.07802	4517.8
111.07912	8847.1
111.08024	12652.4
111.08134	10836.4
111.08246	6553.5
111.08356	2167.2
111.08468	712.8
112.68144	1023.9
112.68258	1745.5
112.68372	2177.0
112.68484	1995.2
112.68598	1282.4
113.05534	682.7
113.05648	3893.1
113.05762	10141.1
113.05876	16744.5
113.0599	18936.6
113.06104	13103.9
113.06218	6826.4
113.06332	1790.8
113.06446	1256.3
117.04985	941.2
117.05105	2126.4
117.05225	7022.1
117.05345	12535.6
117.05465	17037.3
117.05585	14071.2
117.05705	8220.5
117.05826	2894.0
117.05946	1232.7
117.0666	1170.9
117.06779	2283.4
117.069	3024.5
117.0702	2837.0
117.0714	1799.1
117.0726	606.8
117.23131	1087.1
117.23251	1891.5
117.23372	2199.0
117.23492	1811.2
117.23612	1025.2
119.0798	979.7
119.08102	4750.2
119.08226	20837.3
119.08349	46776.2
119.08472	74806.1
119.08595	78582.1
119.08719	52116.8
119.08842	26416.2
119.08965	8004.6
119.09088	2741.1
119.09212	1853.9
119.09351	4309.7
119.09474	889.9
121.05972	944.6
121.06098	1873.7
121.06225	6421.3
121.06351	11427.6
121.06477	15324.2
121.06603	12100.4
121.0673	6919.1
121.06857	2086.2
121.06982	1272.9
121.09506	959.7
121.09632	4463.9
121.09759	18016.1
121.09885	47111.7
121.10011	78475.2
121.10138	93109.6
121.10264	67276.3
121.1039	37233.7
121.10517	11591.7
121.10643	3298.0
121.1077	1584.0
123.07632	1075.9
123.07761	5317.5
123.07891	10265.1
123.08021	14617.1
123.0815	12049.9
123.08279	6896.1
123.08409	2216.4
123.08538	871.8
123.11115	482.4
123.11245	4289.1
123.11375	17129.8
123.11504	33199.6
123.11633	48642.8
123.11763	43703.3
123.11893	26954.9
123.12022	11478.5
123.12151	3366.0
123.12281	1249.7
125.0548	851.0
125.05613	5578.8
125.05746	14778.6
125.05878	24738.2
125.0601	28464.3
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125.06276	10664.2
125.06409	3006.8
125.06541	772.1
125.09064	1306.6
125.09196	1967.6
125.09329	7030.6
125.09462	13094.1
125.09595	18424.8
125.09727	15639.1
125.09859	9205.6
125.09992	3351.6
125.10125	428.8
127.03535	1734.4
127.03671	3588.0
127.03806	5071.1
127.03942	4989.1
127.04078	3328.4
127.04214	1298.7
127.07201	1330.1
127.07337	2743.0
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127.07609	3843.0
127.07745	2737.8
127.0788	1266.0
127.10733	806.8
127.10869	2197.2
127.11005	3777.4
127.11141	4682.2
127.11277	4278.6
127.11413	2816.9
127.11549	1320.6
129.04919	10711.3
129.05058	45776.6
129.05197	124939.8
129.05336	209811.3
129.05475	253883.8
129.05614	185850.4
129.05753	104356.2
129.05891	34124.0
129.0603	10722.7
129.06169	4996.5
129.0631	2495.8
131.06607	707.1
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131.06891	4727.9
131.07034	6098.3
131.07176	5440.6
131.07318	3338.8
131.0746	1387.8
131.08029	1221.0
131.08173	3683.2
131.08315	8687.4
131.08456	14168.0
131.08598	15569.1
131.08742	10244.2
131.08884	4934.1
131.09026	822.2
133.06198	1308.7
133.06343	2633.4
133.0649	3428.6
133.06635	3089.3
133.06779	1863.0
133.09523	1044.2
133.09669	7512.4
133.09814	24026.6
133.09959	41440.7
133.10106	53378.9
133.10251	41266.4
133.10397	24174.8
133.10542	8528.2
133.10689	2650.9
133.10834	536.4
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135.07852	10181.0
135.08002	14778.8
135.0815	13340.7
135.08299	8106.0
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135.08597	1269.8
135.10966	723.3
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135.11264	13820.5
135.11414	34177.7
135.11563	56317.1
135.11711	63669.0
135.11861	44113.8
135.12009	23269.4
135.12158	7104.9
135.12308	2145.1
135.12456	920.2
137.05457	1137.9
137.05608	2845.2
137.0576	6277.7
137.05913	10129.1
137.06065	10061.3
137.06216	6373.2
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137.06522	564.5
137.09108	1205.6
137.09261	3772.1
137.09413	7738.9
137.09564	11538.9
137.09717	10058.9
137.09869	5818.6
137.10022	1865.7
137.12762	1109.4
137.12914	3378.2
137.13066	7255.5
137.13219	11316.7
137.13371	11140.1
137.13524	7008.1
137.13675	2736.6
137.13828	949.8
139.06955	1050.8
139.07111	1998.2
139.07266	5907.8
139.07422	10139.7
139.07576	11325.7
139.07732	7592.8
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139.08043	1250.0
141.08797	1322.5
141.08957	2530.1
141.09116	3148.5
141.09274	2742.5
141.09433	1649.8
143.0647	851.1
143.06631	2498.1
143.06793	6630.2
143.06956	10257.3
143.07118	10757.4
143.0728	7478.3
143.07443	3194.8
143.07605	556.3
143.07909	1.1
143.0807	2811.1
143.08232	9544.1
143.08395	16852.0
143.08557	20563.8
143.0872	14964.3
143.08882	8293.6
143.09044	2491.3
143.09207	1034.1
145.04507	668.6
145.04674	1980.6
145.04839	3275.0
145.05005	3637.1
145.0517	2842.9
145.05336	1551.5
145.09454	1275.9
145.09621	8017.6
145.09787	25366.5
145.09952	43555.0
145.10118	54970.3
145.10283	41381.9
145.10449	23661.3
145.10616	7678.7
145.1078	2239.0
145.10947	829.2
147.05841	1568.2
147.0601	6628.2
147.0618	20687.8
147.06348	35876.6
147.06517	47701.8
147.06686	38201.7
147.06856	22253.6
147.07025	7682.7
147.07195	1258.4
147.07532	544.3
147.07701	3913.4
147.0787	8644.8
147.0804	10673.2
147.08209	8607.1
147.08377	5162.9
147.08546	1881.5
147.08716	676.1
147.11038	2643.3
147.11208	14818.4
147.11377	34100.1
147.11546	54823.3
147.11714	57899.3
147.11884	38933.1
147.12053	20198.1
147.12222	6955.6
147.12392	2915.5
147.12561	1729.9
149.08986	1143.2
149.09158	4318.7
149.09331	9262.8
149.09503	14519.6
149.09676	15119.5
149.09848	9926.0
149.1002	4707.0
149.10194	860.3
149.1259	2616.8
149.12762	14276.2
149.12936	37791.9
149.13109	63178.8
149.13281	73808.8
149.13454	52466.2
149.13626	28674.1
149.13799	8883.0
149.13972	2579.2
149.14145	1277.2
151.0685	912.3
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151.0773	11159.0
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151.08083	1721.7
151.10724	1392.8
151.10901	3125.3
151.11076	4476.5
151.11252	4389.9
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151.11604	1218.4
153.05089	1175.0
153.05267	2503.3
153.05447	3422.4
153.05627	3225.4
153.05806	2055.8
153.05986	791.9
153.08501	1142.1
153.08679	2851.7
153.08859	6142.9
153.09039	9662.8
153.09219	8897.6
153.09398	5391.1
153.09578	2031.8
153.09758	750.0
155.07986	732.8
155.0817	2075.4
155.08353	3801.5
155.08536	4910.6
155.08719	4563.0
155.08902	2963.8
155.09085	1205.9
157.04686	1432.7
157.04872	2361.8
157.05058	2576.1
157.05244	1972.8
157.05432	1012.1
157.08044	801.0
157.08232	2037.6
157.08418	3293.4
157.08604	4118.3
157.08792	4482.0
157.08978	2355.9
157.09164	638.7
157.09352	737.2
157.09538	3989.7
157.09724	14048.3
157.09912	25487.1
157.10098	35571.4
157.10286	29904.4
157.10472	17762.0
157.10658	6787.1
157.10846	1330.7
158.81395	1102.2
158.81584	2026.0
158.81773	2775.7
158.81964	2757.0
158.82153	2073.5
158.82344	1216.7
159.07425	931.3
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159.07806	4130.4
159.07996	5112.3
159.08186	4457.2
159.08377	2579.1
159.08566	869.5
159.10849	1313.3
159.11038	6059.7
159.11229	22874.7
159.1142	46395.4
159.11609	70723.9
159.118	68354.1
159.1199	43458.3
159.12181	20294.5
159.1237	5557.6
159.12561	1870.6
161.089	760.3
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161.09288	9479.7
161.09482	16212.9
161.09676	19771.2
161.09869	14174.6
161.10063	7765.8
161.10258	2116.3
161.10452	246.4
161.12358	635.2
161.12552	3441.6
161.12746	13820.7
161.12939	30740.1
161.13133	49182.6
161.13327	51104.0
161.13521	33440.3
161.13716	16523.0
161.1391	4729.7
161.14104	1670.1
163.05498	1306.3
163.05696	3221.4
163.05893	5052.5
163.0609	5509.3
163.06288	4260.6
163.06485	2271.0
163.06683	924.9
163.10611	2625.0
163.10808	8428.2
163.11006	14746.6
163.11203	17650.1
163.114	12554.5
163.11598	6715.5
163.11795	1957.2
163.11993	1068.2
163.13994	532.7
163.14192	3994.4
163.14389	14271.0
163.14587	26361.6
163.14784	36861.8
163.14983	31134.1
163.15179	18781.0
163.15378	7200.8
163.15575	1740.7
165.08359	1391.6
165.08559	2905.6
165.0876	6735.4
165.08961	10925.2
165.09163	10902.4
165.09364	7031.0
165.09566	2632.5
165.09766	900.0
165.12381	1855.0
165.12582	3646.0
165.12784	4742.7
165.12985	4395.2
165.13187	2946.2
165.13388	1397.8
167.10104	991.9
167.10309	2096.5
167.10513	3021.7
167.10718	3078.0
167.10922	2157.8
167.11128	905.1
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169.08479	2622.1
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169.09105	795.0
169.09314	95.0
169.09521	2142.8
169.09731	7721.3
169.0994	13328.6
169.10147	16501.3
169.10356	12000.9
169.10565	6414.9
169.10773	2068.3
169.10982	805.2
171.10803	329.8
171.11015	3413.4
171.11227	11932.7
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171.11653	27468.6
171.11865	21368.9
171.12077	12330.3
171.12289	4017.9
171.12502	780.2
173.07346	1010.8
173.07562	2786.8
173.07777	7193.1
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173.08209	10038.3
173.08426	6338.9
173.08641	2624.0
173.08858	1916.1
173.09073	5628.1
173.0929	11330.7
173.09505	17232.3
173.09721	16788.1
173.09938	10506.9
173.10153	4521.3
173.1037	501.1
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173.12524	4435.0
173.12741	17002.2
173.12956	34875.5
173.13173	53444.0
173.13388	51590.3
173.13605	32609.1
173.1382	15012.9
173.14037	4095.0
173.14252	1543.1
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175.10907	16133.0
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175.11346	16733.6
175.11566	9925.2
175.11786	3618.9
175.12006	876.1
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175.14272	11547.9
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175.14713	36236.8
175.14932	35145.2
175.15152	22465.6
175.15372	10592.9
175.15591	2911.3
175.15811	807.9
177.08638	1865.0
177.08862	3574.9
177.09085	4629.4
177.09308	4217.1
177.09532	2621.5
177.09755	963.7
177.1199	1570.9
177.12215	4253.8
177.12437	8432.2
177.1266	12359.1
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177.13107	6902.3
177.13332	2728.9
177.13554	1084.9
177.15521	966.6
177.15744	5805.9
177.15968	15052.7
177.16191	24945.1
177.16415	28099.1
177.16638	19175.5
177.16862	9861.5
177.17085	2765.9
177.1731	718.0
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179.10106	3820.5
179.10333	8894.0
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179.11015	9457.8
179.11243	4624.5
179.1147	1365.9
179.13742	849.7
179.13969	2089.7
179.14197	3011.0
179.14424	2867.0
179.14651	1747.7
181.08098	1253.1
181.08328	2500.7
181.08559	3379.4
181.08791	3240.7
181.09021	2109.6
181.09253	843.7
181.09715	1381.3
181.09946	2697.2
181.10176	3274.0
181.10408	2649.5
181.10638	1405.5
183.09633	1423.9
183.09868	3415.9
183.10103	5226.5
183.10338	5359.1
183.10573	3611.3
183.10808	1388.7
183.11043	2281.2
183.11278	7434.7
183.11513	12678.2
183.11748	15582.7
183.11983	11364.2
183.12218	6090.7
183.12453	1892.1
185.09052	1242.2
185.0929	2877.1
185.09529	4086.7
185.09767	3858.2
185.10007	2421.8
185.10245	902.3
185.12338	1080.8
185.12576	6708.0
185.12816	18065.2
185.13054	30039.2
185.13293	34093.3
185.13531	23682.2
185.13771	12541.8
185.14009	3938.8
185.14249	1447.3
187.08833	1259.2
187.09076	2337.8
187.09319	6798.1
187.09561	11492.9
187.09804	11516.8
187.10046	7340.4
187.10289	3313.7
187.10532	2463.5
187.10774	5854.1
187.11017	9755.6
187.11259	11159.1
187.11502	7334.6
187.11745	3078.0
187.11987	1139.5
187.13901	1398.1
187.14143	8200.0
187.14386	21170.5
187.14629	35402.1
187.14873	41185.0
187.15115	29343.4
187.15358	16163.2
187.15601	5164.5
187.15843	1306.6
189.11801	656.8
189.12047	3514.2
189.12294	9350.2
189.12541	15675.3
189.12787	17383.4
189.13034	11667.8
189.13281	5971.4
189.13527	1669.5
189.15535	2768.3
189.15782	12333.5
189.16029	24803.6
189.16275	37337.9
189.16522	34719.7
189.16769	21652.9
189.17015	9767.7
189.17262	2838.0
189.17509	874.6
191.09955	1102.4
191.10205	3049.7
191.10455	7003.9
191.10706	9394.9
191.10956	7047.1
191.11208	3144.8
191.11458	1132.8
191.13461	1178.5
191.13713	2972.3
191.13963	6727.9
191.14214	10765.7
191.14464	10355.2
191.14714	6475.9
191.14966	2394.1
191.15216	805.5
191.17221	1938.3
191.17471	4871.0
191.17722	8559.0
191.17973	10743.8
191.18224	7886.8
191.18474	4299.3
191.18724	1574.5
195.09647	1693.4
195.09906	3007.2
195.10164	3455.1
195.10422	2511.6
195.10681	1203.2
195.10939	1369.7
195.11197	5005.0
195.11456	9056.2
195.11714	11848.0
195.11972	8885.5
195.12231	4804.7
195.12489	1826.3
197.12167	549.5
197.1243	3397.9
197.12692	12271.1
197.12955	21515.4
197.13217	28120.4
197.1348	21766.2
197.13742	12605.4
197.14005	4167.4
197.14267	1068.0
197.9939	1251.7
197.99654	2091.9
197.99919	2419.7
198.00183	2033.8
198.00447	1190.4
199.10542	1181.9
199.10809	2861.5
199.11075	4434.5
199.11342	4696.9
199.11607	3586.4
199.11874	1995.8
199.1371	958.1
199.13977	4717.9
199.14244	16459.7
199.1451	29366.9
199.14777	39382.0
199.15044	31618.0
199.15309	18652.0
199.15576	6594.5
199.15842	1906.5
201.10501	1830.1
201.10771	5840.6
201.11041	9903.5
201.11313	9861.7
201.11583	6189.1
201.11853	2755.0
201.12123	3467.5
201.12395	7977.5
201.12665	12352.1
201.12935	12405.5
201.13205	8181.5
201.13477	3231.5
201.13747	1427.7
201.15335	1520.6
201.15605	8522.6
201.15877	23164.4
201.16147	38862.4
201.16417	45390.9
201.16687	32216.1
201.16959	17459.3
201.17229	5536.1
201.17499	1933.9
203.09918	821.9
203.10193	2208.0
203.10468	3468.2
203.10742	3661.0
203.11017	2689.0
203.11292	1333.8
203.13492	1659.7
203.13766	5837.6
203.14041	10110.6
203.14316	12994.1
203.1459	9924.2
203.14865	5431.1
203.1514	949.5
203.17068	1773.3
203.17343	7417.5
203.17618	14127.2
203.17891	20467.4
203.18166	18434.2
203.1844	11378.1
203.18715	4747.0
203.1899	1157.7
205.11487	1008.9
205.11765	2031.3
205.12044	2964.6
205.12323	3194.3
205.12601	2540.4
205.1288	1414.9
205.15108	1877.7
205.15387	3446.2
205.15666	4545.2
205.15944	4405.8
205.16223	3061.6
205.16501	1431.2
207.09282	815.8
207.09564	2013.5
207.09846	3012.2
207.10129	2949.8
207.10413	1748.0
207.10977	562.9
207.11259	2134.3
207.11542	3931.5
207.11826	4465.2
207.12108	3416.9
207.1239	1771.8
209.10811	837.8
209.11098	2331.5
209.11385	3965.4
209.11671	4277.6
209.11958	2847.4
209.12245	1357.0
209.12532	3104.1
209.12819	7718.6
209.13106	12720.0
209.13393	14351.3
209.1368	9527.6
209.13965	4524.3
209.14252	392.5
211.10643	1976.7
211.10934	3366.1
211.11224	3946.8
211.11516	3355.0
211.11806	2027.8
211.12097	965.6
211.12389	1037.2
211.12679	2143.9
211.1297	3177.8
211.13261	3246.4
211.13551	1717.1
211.138	1861.0
211.1409	6658.2
211.14381	15292.0
211.14673	24166.1
211.14963	24381.1
211.15254	15739.9
211.15546	7354.9
211.15836	2009.3
211.16127	933.9
213.11877	1086.1
213.12173	4603.5
213.12468	8604.8
213.12762	12305.2
213.13058	11058.4
213.13353	6324.6
213.13647	2045.8
213.13943	617.8
213.15317	2134.7
213.15611	11883.9
213.15907	25031.9
213.16202	38247.4
213.16498	36541.1
213.16792	23513.0
213.17087	11335.1
213.17383	3611.7
213.17677	894.9
215.13316	1159.6
215.13615	4700.6
215.13914	9175.6
215.14214	13666.4
215.14513	13167.7
215.14812	7991.9
215.15111	2671.2
215.15411	40.2
215.16849	1794.2
215.17149	9431.0
215.17448	22098.1
215.17747	35740.0
215.18047	37523.7
215.18346	24789.4
215.18645	12466.4
215.18945	3548.6
215.19244	971.0
217.11551	1041.0
217.11853	2222.0
217.12157	2950.6
217.1246	2745.1
217.12764	1780.5
217.14888	723.1
217.15192	2201.2
217.15494	4258.6
217.15797	5691.7
217.16101	5489.4
217.16405	3808.2
217.16708	1795.3
217.18832	1777.3
217.19136	3550.4
217.1944	4795.2
217.19743	4598.4
217.20047	3066.7
217.20351	1278.8
219.12845	856.0
219.13152	2423.9
219.1346	4300.8
219.13768	5311.4
219.14075	4754.5
219.14383	3047.6
219.1469	1310.2
219.16844	1533.4
219.17151	2503.0
219.17459	2908.2
219.17767	2566.4
219.18074	1770.0
223.13806	1301.4
223.14122	4414.0
223.14438	9577.0
223.14754	14725.1
223.1507	13292.7
223.15387	7882.5
223.15703	3001.7
223.16019	461.4
225.15201	696.8
225.15521	4190.4
225.15842	11600.3
225.16162	19506.4
225.16483	22169.8
225.16803	15081.2
225.17123	7647.9
225.17444	1580.2
227.11913	954.2
227.12236	4517.3
227.12561	8913.8
227.12886	5516.7
227.1321	2478.7
227.13535	361.5
227.1386	1441.8
227.14185	4344.7
227.14508	5890.6
227.14833	4133.9
227.15158	867.9
227.16782	1357.3
227.17107	7192.2
227.17432	16460.6
227.17757	26651.1
227.1808	28364.2
227.18405	18693.2
227.1873	9295.5
227.19055	2316.8
227.1938	392.7
229.14813	922.0
229.15143	2567.8
229.15471	6310.2
229.158	10344.4
229.16129	10952.8
229.16458	7490.6
229.16788	2899.4
229.17116	1135.1
229.18433	1284.9
229.18761	3081.9
229.1909	6264.0
229.19418	9080.7
229.19748	7569.2
229.20078	3688.6
229.20406	1535.8
231.16441	1940.1
231.16774	3989.6
231.17107	7272.5
231.17441	8393.3
231.17773	4550.3
231.18108	2231.1
231.1844	694.2
233.12639	1572.3
233.12976	2801.3
233.13313	3222.4
233.13651	2393.0
233.13988	1150.8
233.14326	1048.1
233.14664	2844.1
233.15001	7243.7
233.15338	10287.3
233.15677	8780.3
233.16014	4919.0
233.16351	2068.9
237.15718	2064.1
237.16064	5127.7
237.16411	10554.6
237.16757	7739.1
237.17104	3862.4
237.1745	1489.2
239.0804	1529.5
239.08391	4522.3
239.0874	8630.0
239.09091	12245.3
239.09442	10453.5
239.09793	6080.1
239.10143	2263.8
239.10493	751.8
239.13298	517.7
239.13649	2191.3
239.14	4249.3
239.14351	5169.6
239.14702	4158.2
239.15051	2145.4
239.15402	679.4
239.16806	1361.1
239.17155	4767.8
239.17506	9849.9
239.17857	15140.3
239.18208	14421.2
239.18559	8886.4
239.1891	3849.4
239.19261	1313.6
241.15134	1002.9
241.15489	3009.5
241.15843	4552.3
241.16199	4436.6
241.16554	2946.5
241.1691	1420.1
241.18282	690.8
241.18637	5604.4
241.18993	11814.6
241.19348	17967.1
241.19702	16759.0
241.20058	10422.1
241.20413	4586.3
241.20769	1314.0
243.13069	1959.7
243.13429	3621.8
243.13788	4408.7
243.14148	3802.2
243.14507	2375.6
243.14867	1135.1
243.16306	1562.5
243.16664	5954.4
243.17024	10669.5
243.17383	14470.4
243.17743	12237.5
243.18103	7354.3
243.18462	2526.0
243.18822	1386.3
243.19901	918.5
243.20261	4998.5
243.20619	9803.4
243.20979	14453.0
243.21339	13335.5
243.217	8061.0
243.22058	3158.7
243.22418	169.7
245.14537	1654.8
245.14902	3762.4
245.15265	5558.5
245.1563	5663.7
245.15993	4022.9
245.16357	1901.1
249.15361	377.0
249.15733	2359.0
249.16107	4789.4
249.16479	5877.5
249.16853	4775.3
249.17226	2527.8
249.17598	855.5
251.16827	1015.8
251.17204	2723.4
251.17583	4720.5
251.1796	5650.4
251.18336	4706.9
251.18715	2596.4
251.19092	857.1
253.15018	1156.1
253.15399	3023.6
253.15781	4306.5
253.16162	4125.8
253.16545	2908.8
253.16927	1756.0
253.18439	2812.7
253.1882	8728.3
253.19203	15165.6
253.19585	17791.7
253.19966	12344.2
253.20349	6384.0
253.20731	1408.4
255.16335	813.8
255.16721	2533.5
255.17108	4546.3
255.17494	5495.6
255.1788	4796.1
255.18268	3269.8
255.18654	2061.5
255.19823	1285.4
255.20209	6618.0
255.20595	13596.5
255.20982	20389.0
255.21368	18638.7
255.21754	11381.4
255.22142	4736.9
255.22528	835.5
257.18109	1458.9
257.185	2615.6
257.1889	3141.8
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257.19672	2226.0
257.20062	2205.5
257.21191	1293.3
257.21582	8215.9
257.21976	19550.4
257.22366	31866.9
257.22757	34260.5
257.23148	22995.1
257.23538	11722.9
257.23932	3344.2
257.24323	1021.3
265.15201	1934.3
265.1561	2841.6
265.16019	2935.1
265.16428	2332.5
265.1684	1564.0
265.18066	1257.4
265.18475	2557.8
265.18884	6215.9
265.19296	10231.2
265.19705	10130.6
265.20114	6283.7
265.20523	2230.1
265.20932	651.4
267.17365	2053.3
267.17776	2920.3
267.18192	3083.2
267.18607	2653.2
267.19711	1814.5
267.20123	8516.0
267.20538	15600.8
267.20953	20835.4
267.21368	16336.5
267.2178	9470.4
267.22195	3122.7
267.2261	625.8
269.17661	1951.8
269.18079	5400.4
269.18497	8923.3
269.18915	11681.5
269.19333	11041.6
269.19754	6934.2
269.20172	3174.9
269.2059	818.6
269.21008	987.5
269.21429	6492.4
269.21848	22796.0
269.22266	39940.5
269.22684	52140.4
269.23105	39756.3
269.23523	22787.5
269.23941	7069.7
269.24359	1778.9
271.1937	1723.4
271.19794	3008.2
271.20215	3700.2
271.20639	3650.6
271.21063	3450.7
271.21487	743.3
271.22693	2720.0
271.23117	12506.4
271.23541	25589.4
271.23962	39318.6
271.24387	38418.7
271.24811	24770.1
271.25235	11981.5
271.25659	3519.0
271.2608	777.8
273.17789	2049.5
273.18216	3787.6
273.18643	4645.0
273.19073	3960.1
273.19501	2276.4
273.19928	824.5
275.10602	2055.1
275.11035	3177.6
275.11469	3475.1
275.11902	2782.6
275.12332	1572.1
275.15796	2099.7
275.16229	3142.2
275.1666	3313.4
275.17093	2520.6
275.17526	1320.1
277.19034	1623.2
277.1947	3080.3
277.1991	3586.4
277.20346	2757.4
277.20782	1332.2
279.19659	1684.9
279.20102	3430.5
279.20544	7092.8
279.20984	10618.7
279.21426	9187.5
279.21869	5422.0
279.22311	1810.0
281.17996	1647.8
281.18445	3326.8
281.1889	4724.1
281.19339	5245.3
281.19785	4213.3
281.20233	1511.6
281.21127	1691.8
281.21576	7497.6
281.22021	15229.6
281.2247	23426.7
281.22916	22272.5
281.23364	13665.1
281.2381	5813.6
281.24258	727.0
283.19815	1731.5
283.20267	2834.6
283.20718	3760.1
283.2117	4150.5
283.21622	2383.1
283.22073	786.0
283.22525	1218.5
283.22977	5411.3
283.23428	13910.3
283.2388	23128.0
283.24335	26854.5
283.24786	18844.0
283.25238	9970.3
283.2569	2692.2
283.26141	162.0
285.17416	1445.0
285.17874	3310.8
285.18329	5052.9
285.18787	5490.6
285.19244	4316.5
285.19699	2376.7
285.20157	860.6
287.22632	1558.0
287.23096	2489.5
287.23557	2795.7
287.24017	2245.3
287.24478	1174.2
291.19495	931.2
291.19968	2671.9
291.20438	5030.0
291.20911	10583.6
291.21381	9209.6
291.21851	5357.4
291.22324	2175.6
291.22794	739.7
293.11261	950.7
293.11737	2150.4
293.12213	2852.3
293.12689	2477.0
293.13165	1376.8
293.21173	2662.0
293.21649	8738.5
293.22125	15170.5
293.22601	18659.3
293.23077	13648.2
293.23553	7448.3
293.2403	2059.9
295.22311	588.3
295.22794	2893.7
295.23273	9673.6
295.23755	16834.2
295.24237	22035.2
295.24716	16770.0
295.25198	9326.8
295.25677	2216.1
297.20923	1533.7
297.21408	2769.1
297.21896	3519.0
297.22382	3304.3
297.22867	2237.7
297.23352	1043.6
297.24326	1158.6
297.24811	2268.8
297.25296	3012.6
297.25781	2843.2
297.2627	1928.1
299.22107	1262.1
299.22598	2792.4
299.2309	4727.5
299.23578	5575.8
299.24069	4695.5
299.24561	2770.6
299.25052	1021.6
301.24347	1303.8
301.24844	2522.1
301.25339	3152.7
301.25836	2685.4
301.26331	1458.1
305.20868	1500.4
305.21375	3359.3
305.21881	7562.8
305.22385	11122.1
305.22891	10552.6
305.23398	6848.8
305.23901	2720.8
305.24408	1068.7
307.19519	2101.0
307.20029	2224.0
307.20538	2409.3
307.21051	2431.0
307.21561	1983.0
307.22583	1120.2
307.23093	5842.5
307.23602	11452.4
307.24115	16657.2
307.24625	14248.5
307.25134	8361.0
307.25647	3078.4
307.26157	474.8
311.19037	1328.7
311.19559	2578.8
311.20078	3442.1
311.20599	3237.2
311.21118	2090.2
311.22162	1496.8
311.22681	3953.2
311.23203	7211.7
311.23721	9859.2
311.24243	7773.6
311.24765	3662.4
311.25284	1578.9
313.20938	1985.7
313.21463	3189.3
313.21988	3432.2
313.22513	2584.2
313.23041	576.9
313.23407	1523.2
313.23935	6292.6
313.2446	11859.8
313.24985	16859.0
313.2551	14306.3
313.26038	8317.7
313.26562	2830.7
313.27087	1218.4
319.22885	1709.5
319.23428	5110.5
319.23969	8757.0
319.24509	9155.1
319.25049	4492.9
319.25592	2061.6
321.20114	971.3
321.2066	2222.1
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321.21753	3583.5
321.22299	2962.7
321.22845	1789.7
323.2193	1326.8
323.22482	5915.4
323.23032	11008.9
323.23584	15148.5
323.24136	12054.0
323.24686	6796.9
323.25238	2005.7
325.23282	1345.7
325.23837	6154.7
325.24393	12663.6
325.24951	19279.3
325.25507	18210.0
325.26062	11349.9
325.26617	5055.1
325.27176	1525.7
325.72427	1706.2
325.72986	2496.9
325.73544	2722.6
325.741	2221.2
325.74658	1258.7
329.23627	1284.3
329.24194	2835.6
329.24759	3846.0
329.25327	3551.7
329.25891	2240.3
329.26459	932.2
335.2132	2044.8
335.21902	3618.7
335.22485	4588.9
335.23068	4549.1
335.23648	3699.0
335.24231	2480.3
335.24814	1286.3
337.22983	630.4
337.23569	4901.4
337.24158	13636.8
337.24744	23089.7
337.25333	27447.8
337.25919	19735.3
337.26505	10802.8
337.27094	3150.0
337.27679	784.7
341.23492	1331.8
341.24091	2993.0
341.24686	4267.8
341.25284	4231.8
341.25882	2930.0
341.2648	1299.2
343.20987	841.4
343.21591	2463.5
343.22192	4285.7
343.22797	5113.7
343.23401	4335.7
343.24002	2531.0
343.24606	982.0
345.23245	960.4
345.23853	2141.1
345.2446	3625.2
345.2507	4762.1
345.25677	4965.6
345.26285	4125.0
345.26895	2684.9
345.27502	1316.7
347.20544	1438.0
347.21158	3159.4
347.21771	4970.4
347.22385	5796.5
347.22998	5151.1
347.23615	3469.0
347.24228	1686.0
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563.37305	98643.3
563.38574	52510.7
563.39844	15086.5
563.41113	3275.8
563.42377	1161.5
END IONS

BEGIN IONS
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325.25241	12287.8
326.25531	3865.1
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377.32031	13679.0
378.32361	6555.4
395.33087	76492.2
396.33447	24268.1
397.33957	1689.9
413.31323	2803.3
413.34146	75230.4
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448.37939	6928.0
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466.38995	6886.5
467.39255	2575.9
475.28796	3910.4
476.29117	1727.8
493.29892	5098.3
501.1376	1530.7
556.90869	1472.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002YN
PEPMASS=564.356216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 185.0719) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002YN
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EXACTMASS=563.3489161
FORMULA=N/A
SPLASH=splash10-01r2-0479720000-be81eaff7ae3a226582e
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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930.6225	156.0
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002YO
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100.65479	2002.7
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409.29245	2203.5
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COLLISION_ENERGY=N/A
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END IONS

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INCHIAUX=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=30.0
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 193.0579; sirius atomic difference: 6C, 11H, 1N, 6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002YX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002YX
SCANS=1753
ADDUCT=[M+H]+
EXACTMASS=571.334924121094
FORMULA=N/A
SPLASH=splash10-0006-1419000000-5ee25c143a990bb4be5b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
73.56032	1151.8
74.08654	1288.7
76.28511	1428.0
80.00238	1997.5
80.01968	1516.0
80.04716	1427.0
80.05018	1769.5
81.06971	1911.0
84.05283	1869.5
84.0588	1695.8
84.06153	1714.4
84.06795	1672.8
88.4253	1835.3
88.43571	1406.5
88.46749	1560.8
88.47074	1927.1
92.40918	1438.1
93.17846	2211.7
95.08537	1831.4
98.1657	1588.1
98.28882	1969.2
98.29435	1489.9
103.77428	2221.8
103.82285	1529.7
107.08532	3091.2
109.10092	3337.3
109.82535	1753.5
109.86362	1292.8
112.61526	1472.4
119.08537	3372.2
121.02821	3199.1
121.10094	3136.2
123.08015	1923.6
123.11668	2161.1
125.09579	1528.5
130.04979	2334.8
130.06464	5176.0
133.10072	2683.7
135.07973	1926.7
135.11673	4310.3
137.05942	2094.7
139.95384	1936.6
139.96057	1389.1
141.01796	1703.9
145.10092	1916.1
147.11626	2935.1
149.0957	2688.4
149.13237	3929.3
151.07451	1879.0
151.11111	1673.4
153.09081	2212.3
161.1317	4131.2
163.14787	2117.6
167.10677	2626.2
171.5743	1583.1
173.09549	1425.6
173.13196	1991.1
173.63271	30297.3
175.11124	2040.1
175.14761	2674.6
181.12193	2310.9
187.1476	2271.4
188.07079	2590.7
191.10623	1934.6
193.12175	5330.3
197.08017	6732.6
201.16306	1828.1
203.14253	2936.2
207.10104	1634.3
211.13364	1625.1
215.14343	1354.8
215.17882	3526.7
221.15315	4090.9
223.16872	1962.9
225.07535	2438.4
229.14346	1656.0
233.15274	3039.7
235.16913	1800.2
243.22762	1508.3
247.16879	3812.7
249.18521	1796.2
251.04547	1646.0
254.21643	1575.9
255.1581	1914.4
255.2101	2149.1
261.18451	2617.2
265.17896	2662.7
267.20953	1618.9
275.16269	1808.7
278.05096	1656.1
283.24152	9982.6
301.21451	2015.3
305.17896	1711.0
307.24167	8481.8
315.23141	3858.0
325.25204	50502.2
343.26266	213555.8
356.66537	1401.1
361.27316	15978.1
398.71329	1576.9
488.12961	1553.9
501.28409	5410.0
510.56644	1432.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002YY
PEPMASS=575.336099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 196.0518; sirius atomic difference: 6C, 8H, 6N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002YY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002YY
SCANS=1754
ADDUCT=[M+H]+
EXACTMASS=574.328799311084
FORMULA=N/A
SPLASH=splash10-0f79-1944400000-b563982492a76e72363a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.64849	2686.8
53.09163	2827.4
53.76887	2234.7
54.64968	2792.8
55.05508	2899.5
66.50159	2931.9
67.05489	12022.4
67.52247	2941.8
69.03407	3784.9
69.07047	5169.0
70.98279	2625.0
79.05482	12444.4
80.78817	3149.6
81.07053	51384.3
83.08597	7828.2
87.04476	19124.6
91.05476	15371.6
92.54676	3617.1
93.07039	36958.0
95.08612	61267.3
96.08154	5672.6
98.06049	7653.2
102.37148	3320.1
105.05511	31865.4
105.07033	47635.7
107.08584	69724.1
109.10159	35633.4
109.64375	3226.7
117.06995	7582.4
119.08572	69028.7
121.09301	6116.0
121.10139	93143.2
123.11703	11044.7
124.07542	4974.9
126.09148	4288.4
129.07076	3253.2
131.08554	29577.0
133.10126	89042.7
135.10722	5892.8
135.11685	82447.3
136.11206	7770.5
138.09169	15936.1
143.08556	13093.0
145.10109	54665.2
147.11676	104833.9
149.09595	12256.2
149.13245	71769.4
150.12842	7079.8
152.10718	32216.2
155.08571	10889.3
157.10109	22505.1
159.11673	64871.6
161.09575	12383.5
161.13237	117412.8
162.12732	5762.8
163.11154	22352.8
163.14795	53419.4
164.10767	5208.2
166.12254	8782.8
169.10179	6146.6
171.11652	21617.7
173.09578	4772.6
173.13229	67694.0
175.11182	20584.6
175.14798	108261.1
176.1069	6531.1
177.12733	7428.7
177.16376	4540.7
178.1227	35361.4
180.13806	4467.1
183.11734	9619.0
185.13248	23806.1
187.1116	4969.2
187.14821	43881.6
189.12776	8151.9
189.16371	31622.2
190.12231	18729.1
191.14447	3447.1
192.13823	39195.1
193.37631	3758.3
195.11803	5025.6
197.13179	16475.2
199.14804	48496.0
201.12828	4857.8
201.16374	143631.0
203.14342	8369.3
203.17926	31109.1
204.13814	25718.6
206.1545	15290.8
209.13255	4740.0
211.1476	18186.8
213.16379	30316.8
215.14337	29226.3
215.17889	49874.4
217.15805	8641.6
218.15382	17891.6
220.16936	6102.1
223.14755	4952.3
225.16441	21119.3
227.17912	14065.3
229.15924	13457.9
229.19539	13996.7
231.1738	4678.2
232.16922	5852.2
234.07968	13280.9
237.16406	5683.7
239.17923	5114.9
241.19598	6979.0
243.17343	19134.6
243.21106	5120.2
244.16924	17611.1
246.18558	11657.2
251.17986	13905.7
253.19499	3777.7
255.21045	7772.4
258.18472	4812.0
260.0943	17326.2
265.19476	15487.1
269.19034	6963.8
272.09433	7089.2
272.20099	14479.2
274.11069	10151.2
279.21164	9863.0
281.22632	58391.6
283.21005	6279.7
283.24167	162508.0
286.11008	24258.5
288.12759	4264.6
295.24234	19497.2
297.25757	13439.6
300.12692	6932.5
305.22733	5717.9
307.24142	111901.9
312.2681	7706.9
314.14185	9141.4
315.69681	3846.0
319.241	4544.4
323.23737	26354.1
325.25235	201448.5
326.14157	17409.4
328.15891	7424.1
336.26868	14201.2
337.25296	9057.6
340.15796	12736.1
343.26279	54925.9
354.17587	18236.4
354.27881	289903.1
372.29022	5472.1
380.19	5302.8
394.2048	3701.0
418.23969	11206.4
436.2514	811655.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002YZ
PEPMASS=575.394038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 196.1097; sirius atomic difference: 11C, 16H, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002YZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002YZ
SCANS=1755
ADDUCT=[M+H]+
EXACTMASS=574.386737988266
FORMULA=N/A
SPLASH=splash10-052k-3941000000-3952f5e6653112a6ee9a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.99562	896.8
52.9958	1487.8
52.99598	1726.0
52.99617	1446.0
52.99635	831.3
55.01828	1062.0
55.01847	1760.3
55.01867	2111.9
55.01886	1885.9
55.01905	1222.5
55.01925	515.6
55.05449	520.6
55.05469	1370.3
55.05488	2382.3
55.05507	2924.7
55.05527	2556.5
55.05546	1526.1
55.05566	534.7
56.84017	1128.9
56.84037	1650.0
56.84058	1683.3
56.84078	1228.4
56.84098	599.6
57.03375	892.4
57.03396	1706.9
57.03416	2210.2
57.03437	2038.5
57.03457	1302.3
57.03477	512.4
57.07014	492.7
57.07034	1559.1
57.07055	2712.5
57.07075	3182.9
57.07095	2606.3
57.07116	1451.4
57.07136	572.1
61.02867	734.0
61.0289	1713.8
61.02912	2459.7
61.02935	2446.0
61.02958	1689.1
61.0298	737.0
63.47871	765.9
63.47895	1382.9
63.47919	1766.2
63.47943	1637.4
63.47968	1065.3
64.31227	691.7
64.31252	1270.4
64.31276	1548.7
64.313	1325.2
64.31325	759.3
67.05429	771.7
67.05455	1937.8
67.05481	3102.6
67.05507	3433.9
67.05534	2675.8
67.0556	1405.9
67.05585	430.5
69.03317	432.4
69.03345	2214.8
69.03371	6612.6
69.03399	11415.8
69.03426	14719.2
69.03453	11346.1
69.03481	6553.7
69.03508	1858.7
69.03535	101.3
69.06935	878.6
69.06963	2041.8
69.06989	5905.9
69.07017	13804.4
69.07044	22418.0
69.07071	25653.0
69.07098	17874.7
69.07126	9375.4
69.07153	2315.8
69.0718	111.4
71.04937	696.4
71.04965	1388.3
71.04994	1667.0
71.05022	1319.8
71.05051	642.1
71.08546	712.2
71.08575	1794.3
71.08603	2796.7
71.08631	3013.5
71.08659	2304.5
71.08688	1212.9
73.02814	551.5
73.02843	1456.0
73.02872	2694.1
73.02902	3427.5
73.02932	3106.7
73.02962	1971.4
73.02991	792.1
75.51161	916.9
75.51192	1614.1
75.51223	2047.9
75.51254	1894.5
75.51286	1238.3
75.51317	517.7
79.0538	588.6
79.05414	1735.6
79.05447	3185.3
79.0548	4038.4
79.05514	3660.5
79.05547	2322.6
79.0558	973.2
81.03316	651.9
81.03351	1621.6
81.03385	2536.3
81.03419	2773.7
81.03455	2151.3
81.03489	1113.7
81.06882	680.9
81.06916	2117.3
81.06951	7884.0
81.06985	21330.4
81.07021	35730.4
81.07055	43425.9
81.07089	31857.8
81.07124	17775.9
81.07159	5349.7
81.07193	1148.5
82.16905	599.5
82.1694	1229.1
82.16976	1584.9
82.17011	1379.1
82.17046	762.1
83.08495	1175.0
83.08531	4525.1
83.08568	9064.7
83.08604	13632.4
83.0864	12722.2
83.08675	7789.9
83.08711	3277.7
83.08747	460.8
85.02714	998.0
85.0275	3604.2
85.02788	14287.4
85.02825	41448.8
85.02863	70476.9
85.02899	88789.2
85.02937	67011.9
85.02974	38417.1
85.03011	12157.9
85.03048	3130.2
85.03085	1266.9
85.03122	1447.7
85.03159	3674.5
85.03197	177.3
85.06433	678.9
85.0647	1541.2
85.06507	2201.9
85.06544	2211.8
85.06582	1570.2
85.06619	717.4
87.0433	865.6
87.04369	3745.3
87.04408	8034.8
87.04446	12494.7
87.04485	12048.5
87.04523	7390.8
87.04562	3109.7
87.04601	426.6
91.03785	606.0
91.03826	1473.0
91.03867	3557.9
91.03909	6138.1
91.0395	7370.8
91.03991	5316.2
91.04032	2438.0
91.04073	1056.8
93.06859	707.6
93.06902	3214.7
93.06944	10628.3
93.06987	19870.7
93.07029	28733.6
93.07072	25884.7
93.07114	15862.8
93.07157	6605.2
93.072	1290.0
93.13459	1082.7
93.13501	1383.8
93.13544	1490.0
93.13586	1321.9
93.13629	913.7
95.08391	1118.5
95.08435	4006.3
95.08479	15509.2
95.08523	38107.2
95.08567	62739.6
95.08611	71807.4
95.08655	50261.7
95.08699	26843.3
95.08743	7651.7
95.08787	1928.7
95.08831	1276.9
95.08874	1374.3
95.08918	2337.0
96.89389	2455.9
96.89434	3927.4
96.8948	2082.9
96.89525	449.7
97.02748	780.1
97.02793	3940.0
97.02839	7367.3
97.02884	9864.4
97.0293	7415.5
97.02975	3998.3
97.0302	1009.8
97.06421	1025.5
97.06466	2143.9
97.06512	3017.4
97.06557	2999.5
97.06602	2086.3
97.06647	936.2
97.10005	757.9
97.1005	3458.4
97.10096	7235.1
97.10141	11062.6
97.10187	10407.6
97.10232	6407.4
97.10278	2644.6
97.10323	489.6
99.04342	987.5
99.04389	1995.4
99.04436	2645.2
99.04482	2486.6
99.04529	1669.0
99.04576	744.4
99.0799	924.4
99.08037	1721.0
99.08083	2086.4
99.0813	1710.3
99.08177	864.6
105.0681	278.2
105.06861	1502.4
105.06911	5318.8
105.06963	9861.6
105.07014	13921.1
105.07065	11884.6
105.07116	7053.5
105.07167	2666.3
105.07218	417.9
107.08321	259.2
107.08374	1474.0
107.08427	6362.9
107.08479	20441.7
107.08532	36290.9
107.08585	49344.5
107.08636	40644.9
107.08689	24163.9
107.08742	8813.8
107.08794	1842.4
107.08847	141.7
109.02711	1147.1
109.02764	3654.6
109.02818	6683.6
109.02872	9031.2
109.02927	7077.7
109.0298	3954.4
109.03034	928.0
109.06329	658.5
109.06383	1595.8
109.06437	2675.7
109.06491	3215.4
109.06545	2843.0
109.06599	1831.9
109.06653	810.9
109.09785	903.5
109.09839	1633.7
109.09893	1641.3
109.09947	4870.8
109.10001	18979.1
109.10056	46635.1
109.1011	76481.3
109.10163	86845.4
109.10217	60589.8
109.10271	32355.8
109.10326	9759.4
109.1038	3118.2
109.10434	2240.3
109.10487	2006.8
109.10544	2551.4
109.10598	2.7
111.07938	774.4
111.07994	1512.2
111.0805	1910.9
111.08105	1682.7
111.0816	1000.6
111.11487	36.8
111.11543	1461.9
111.11597	5664.8
111.11653	10270.6
111.11709	13738.3
111.11765	10765.1
111.1182	6247.4
111.11875	2042.6
111.11931	567.2
119.08302	703.0
119.08364	1679.6
119.08425	6745.4
119.08487	14124.5
119.08549	21756.0
119.08611	20978.7
119.08672	13146.8
119.08733	5820.9
119.08795	1546.0
119.08857	655.6
121.09845	739.2
121.09908	3480.8
121.09972	14726.4
121.10035	34174.1
121.10098	55161.8
121.10161	60044.5
121.10224	40735.0
121.10287	21212.9
121.10351	6208.8
121.10414	1588.7
121.10477	674.5
123.07937	930.7
123.08002	1687.9
123.08067	2007.3
123.08131	1662.4
123.08196	940.4
123.11431	944.3
123.11496	5172.5
123.11561	18333.9
123.11625	33987.6
123.1169	47943.9
123.11755	41244.6
123.11819	25037.3
123.11884	10116.7
123.11949	2902.2
123.12014	1016.3
125.09397	406.2
125.09464	1247.8
125.0953	2481.9
125.09596	3398.5
125.09663	3387.0
125.09729	2467.3
125.09795	1251.9
125.09862	380.8
127.03609	788.7
127.03677	3905.6
127.03745	14631.5
127.03813	30034.1
127.03881	46405.2
127.03949	46232.9
127.04017	29819.1
127.04085	14457.2
127.04153	3918.7
127.04221	663.2
130.38585	1044.3
130.38655	1510.0
130.38727	1605.6
130.38797	1236.6
130.38867	619.5
130.47629	676.3
130.47699	1276.5
130.47771	1531.2
130.47841	1254.8
130.47911	657.3
131.0835	1053.9
131.08421	4595.3
131.08492	8524.0
131.08563	11697.7
131.08635	9186.9
131.08705	5113.1
131.08777	1405.2
131.08849	882.5
133.09822	801.7
133.09894	3007.9
133.09967	10323.6
133.1004	20089.7
133.10114	29995.9
133.10185	28050.2
133.10258	17410.4
133.10332	7577.0
133.10405	1600.3
133.10477	210.9
135.07764	551.7
135.07838	1557.8
135.07913	4264.9
135.07988	7131.3
135.08063	8466.1
135.08136	6138.4
135.08211	3366.0
135.08286	1366.5
135.0836	627.8
135.11398	603.1
135.11473	5252.9
135.11548	14493.3
135.11621	24435.7
135.11696	29319.2
135.11771	21600.8
135.11845	12352.2
135.1192	4293.1
135.11995	1159.7
135.74954	749.6
135.75031	1373.5
135.75105	1723.4
135.7518	1548.9
135.75255	963.6
136.08249	913.7
136.08324	1334.8
136.084	1492.3
136.08475	1262.1
136.08549	749.9
137.09402	608.9
137.09479	1614.7
137.09555	2557.8
137.0963	2738.6
137.09706	2000.3
137.09782	899.7
137.12964	713.1
137.1304	4778.7
137.13116	12006.3
137.13193	19750.0
137.13269	21872.8
137.13345	15060.6
137.13422	7971.3
137.13498	2498.0
137.13573	698.3
139.10995	1193.0
139.11073	2417.4
139.11151	3250.2
139.11229	3055.4
139.11307	1979.4
139.11385	829.1
142.01866	986.9
142.01945	1362.2
142.02026	1490.2
142.02106	1317.8
142.02187	917.9
145.04605	398.9
145.04688	2760.5
145.0477	10073.5
145.04854	20342.3
145.04936	31123.9
145.05019	30483.5
145.05103	19446.5
145.05185	9140.5
145.05267	2190.8
145.0535	209.2
145.09801	481.6
145.09883	3640.3
145.09967	9351.1
145.10049	15590.0
145.10132	17269.8
145.10216	11730.7
145.10298	6030.5
145.10381	1861.2
145.10464	767.5
147.07796	792.9
147.07881	1895.7
147.07965	3284.2
147.08051	4069.1
147.08134	3697.1
147.08218	2455.3
147.08304	1147.7
147.11336	691.0
147.1142	3797.5
147.11505	12103.1
147.11589	20817.5
147.11674	27068.8
147.11758	21096.9
147.11842	12419.7
147.11928	4456.5
147.12012	1486.4
147.12097	561.8
149.09428	930.2
149.09514	1804.2
149.09601	2342.4
149.09686	2183.5
149.09773	1442.9
149.09859	617.1
149.12793	650.3
149.1288	1554.6
149.12965	7873.8
149.13052	29029.4
149.13138	56687.9
149.13225	84086.6
149.13312	77711.1
149.13397	48549.8
149.13484	21647.2
149.13571	6104.9
149.13657	2106.6
149.13744	1796.7
149.13829	1104.4
151.14517	1188.4
151.14606	5253.5
151.14694	10788.5
151.14783	16376.5
151.1487	15144.3
151.14958	9229.4
151.15047	3821.9
151.15135	820.9
152.00821	875.4
152.00911	1330.1
152.00999	1457.1
152.01088	1240.4
152.01176	800.8
155.48366	699.8
155.48459	1319.8
155.4855	1648.9
155.48642	1431.4
155.48734	796.2
157.09808	1243.4
157.09901	3867.8
157.09996	7207.7
157.10089	10285.8
157.10182	9220.6
157.10275	5632.0
157.10368	2288.7
157.10463	811.5
159.11295	467.5
159.11389	3324.8
159.11485	11698.2
159.1158	20679.0
159.11674	27544.4
159.11771	21672.3
159.11865	12551.8
159.11961	4215.5
159.12056	944.8
161.09221	304.5
161.09319	2885.6
161.09415	9631.7
161.09512	16744.2
161.09608	21783.6
161.09706	17003.8
161.09804	9938.0
161.099	3487.8
161.09998	872.0
161.12813	439.1
161.12909	2283.6
161.13007	9932.7
161.13104	21330.4
161.132	33445.4
161.13298	33698.1
161.13394	21847.8
161.13492	10639.1
161.13588	3230.6
161.13686	1211.5
163.05746	739.1
163.05846	2002.4
163.05945	3126.3
163.06042	3259.4
163.06142	2327.4
163.06241	1067.9
163.10883	895.6
163.10982	2188.2
163.11081	3542.3
163.1118	4031.1
163.11278	3275.7
163.11377	1838.6
163.11476	656.3
163.14429	819.5
163.14528	5863.9
163.14627	16355.4
163.14726	27601.4
163.14825	33585.1
163.14923	24991.8
163.15022	14310.6
163.15121	4768.4
163.15221	1013.0
165.16045	753.4
165.16145	2105.1
165.16246	5259.9
165.16347	7792.9
165.16447	7259.6
165.16548	4524.4
165.16649	1611.5
165.1675	515.5
167.14226	1068.4
167.14328	1855.7
167.1443	1995.6
167.14532	1413.5
167.14635	607.9
169.09839	1078.0
169.09943	2455.9
169.10048	3655.7
169.10152	3827.8
169.10255	2845.0
169.10361	1446.0
169.10464	511.7
169.66508	638.0
169.66614	1324.2
169.66719	1675.9
169.66823	1413.3
169.66928	739.9
171.11243	38.9
171.11349	1338.2
171.11455	5575.8
171.11562	10894.4
171.11667	15958.1
171.11774	14331.5
171.11879	8708.0
171.11986	3578.2
171.12093	673.7
171.12303	1396.2
171.1241	1463.4
171.12515	1348.9
171.12622	1155.2
173.12799	215.2
173.12907	3398.2
173.13016	12552.9
173.13124	23034.2
173.13232	32020.9
173.13339	26999.1
173.13448	16321.1
173.13556	6550.1
173.13664	1842.1
173.13773	458.8
175.10266	808.4
175.10378	1369.6
175.10487	1654.0
175.10597	1419.3
175.10817	411.9
175.10927	3127.2
175.11037	6728.1
175.11147	10358.8
175.11256	9521.2
175.11366	5792.4
175.11476	2363.6
175.11586	739.6
175.14418	1283.5
175.14528	6368.5
175.14638	13307.6
175.14748	20617.6
175.14857	20338.5
175.14967	13204.8
175.15077	6449.8
175.15187	2018.8
175.15297	580.3
177.12457	937.0
177.1257	2034.7
177.12682	3046.7
177.12793	3197.8
177.12906	2364.8
177.13017	1138.9
177.16037	593.4
177.16148	3752.9
177.1626	7653.0
177.16371	11372.6
177.16484	10050.0
177.16595	6136.1
177.16707	2659.2
177.1682	619.1
179.14076	719.4
179.14191	1498.9
179.14304	2052.1
179.14418	2062.0
179.14531	1556.4
179.14645	857.3
183.11441	1002.0
183.11559	2186.7
183.11676	3014.8
183.11794	2888.6
183.11911	1940.3
183.12029	867.4
185.12865	1174.7
185.12984	5140.4
185.13103	9774.9
185.13223	13698.0
185.13342	11553.5
185.13461	6945.5
185.13582	2633.9
185.13701	723.6
187.10872	744.1
187.10994	1527.6
187.11115	2055.0
187.11237	1934.5
187.11357	1241.7
187.14273	282.2
187.14395	1377.3
187.14516	5855.3
187.14638	12803.7
187.1476	20335.7
187.1488	20769.6
187.15002	13363.7
187.15123	6389.8
187.15245	1607.6
187.15366	439.7
189.12299	787.7
189.12422	1978.0
189.12546	4364.0
189.12669	6624.8
189.12791	6057.6
189.12915	2872.9
189.13039	1321.4
189.15871	430.3
189.15994	1909.8
189.16118	6827.3
189.16241	12699.2
189.16365	17657.5
189.16487	14822.6
189.16611	8885.9
189.16734	3352.0
189.16858	970.4
189.9249	927.9
189.92613	1452.0
189.92738	1671.4
189.92862	1492.3
189.92986	1025.7
190.13115	1140.6
190.13239	1585.2
190.13364	1716.9
190.13487	1468.4
190.13612	941.2
191.13892	969.2
191.14017	3724.5
191.14142	8091.3
191.14268	12790.6
191.14394	13560.0
191.14519	9051.0
191.14644	4541.3
191.14769	978.8
191.17503	531.5
191.17628	2888.6
191.17754	6752.1
191.17879	10928.2
191.18004	11861.4
191.1813	8076.0
191.18256	4137.7
191.18381	1112.8
193.15617	1129.7
193.15744	1807.5
193.15871	2051.8
193.15999	1639.2
193.16125	818.6
197.12917	994.7
197.13048	2507.3
197.13179	5514.3
197.1331	6540.9
197.13443	4526.3
197.13574	2055.7
197.13705	814.8
199.14352	806.8
199.14487	4408.1
199.14619	8747.0
199.14752	13098.2
199.14886	12192.7
199.15019	7628.6
199.15152	3446.7
199.15286	738.2
201.1582	135.7
201.15956	3089.7
201.1609	10855.3
201.16226	19295.2
201.16362	25700.1
201.16498	20563.2
201.16632	12206.4
201.16768	4382.5
201.16904	1212.1
203.13908	1240.1
203.14046	3218.8
203.14183	5781.9
203.1432	7280.5
203.14458	5252.7
203.14595	2428.0
203.14732	1015.6
203.17337	568.9
203.17474	2970.9
203.17612	11038.8
203.17749	22219.4
203.17886	33711.5
203.18024	32451.3
203.18161	20681.3
203.18298	9725.2
203.18436	2776.8
203.18573	793.4
205.15479	1229.7
205.15617	2861.4
205.15756	5270.2
205.15897	7153.3
205.16035	5696.6
205.16174	2456.7
205.16315	1003.7
205.1895	509.5
205.19089	2947.5
205.19229	10274.0
205.19368	18056.8
205.19507	23639.8
205.19647	18285.0
205.19786	10569.2
205.19925	3338.6
205.20065	879.6
211.14342	1060.4
211.14487	3435.6
211.14633	6138.9
211.14778	8489.1
211.14923	7250.0
211.1507	4280.5
211.15215	1510.1
211.15359	697.0
213.15768	653.6
213.15915	1369.2
213.16063	4443.7
213.16211	8865.3
213.16359	13520.6
213.16505	13173.5
213.16653	8144.3
213.16801	3551.3
213.16948	349.8
215.17406	1084.4
215.17557	5716.0
215.17706	12254.6
215.17856	19185.9
215.18005	19289.8
215.18155	12567.6
215.18304	6194.7
215.18454	1849.3
215.18604	385.4
217.15361	570.8
217.15512	1534.7
217.15665	3123.4
217.15816	5925.0
217.15968	5931.3
217.16119	2878.9
217.16272	1308.2
217.18857	440.5
217.19009	3035.4
217.1916	11072.6
217.19313	21554.0
217.19464	31956.6
217.19617	29404.8
217.19768	18250.0
217.1992	7987.5
217.20071	1920.1
217.20224	405.1
219.20642	500.8
219.20796	1338.0
219.20949	2198.0
219.21103	2456.3
219.21257	1917.9
219.21411	995.5
221.14803	676.6
221.14958	2085.3
221.15114	4946.0
221.15269	7898.8
221.15427	8698.4
221.15582	6074.7
221.15738	3225.2
221.15894	1036.0
225.15749	593.6
225.15909	1836.5
225.16069	4832.2
225.16229	8219.3
225.16389	9635.3
225.1655	6612.9
225.1671	3284.8
225.1687	383.8
227.17368	1165.4
227.17531	4915.7
227.17693	9707.7
227.17856	14476.2
227.18018	13779.1
227.18181	8892.0
227.18343	4295.9
227.18506	1273.5
229.15358	637.1
229.15521	1298.0
229.15686	1881.8
229.15851	2039.3
229.16016	1680.1
229.1618	1040.8
229.1879	595.6
229.18954	1411.2
229.19119	5816.8
229.19284	12006.2
229.19449	18194.1
229.19614	17274.0
229.19778	10707.0
229.19942	4632.5
229.20107	943.7
230.15886	1063.4
230.16052	1892.4
230.16217	2248.9
230.16383	1832.3
230.16548	938.2
231.17078	1085.8
231.17244	2316.4
231.1741	3131.6
231.17578	2913.1
231.17744	1865.3
231.17911	771.7
231.2058	736.8
231.20746	1539.4
231.20912	2283.2
231.21078	2483.5
231.21246	1962.6
231.21413	1059.2
236.34393	847.5
236.34566	1715.9
236.34738	2714.3
236.34911	3181.5
236.35083	2716.6
236.35255	1577.8
236.35428	503.3
237.15945	1026.7
237.16119	1839.1
237.16292	2305.4
237.16466	2045.1
237.16638	1195.4
239.17296	542.2
239.17471	1477.2
239.17647	4365.4
239.17822	7456.0
239.17998	8830.3
239.18173	6193.9
239.18349	3184.6
239.18524	1066.6
241.15538	1163.5
241.15715	1883.0
241.15894	2044.8
241.16071	1493.7
241.16248	637.8
241.18913	521.6
241.1909	1796.4
241.19269	5364.4
241.19446	7787.7
241.19624	7323.7
241.19801	4622.2
241.19978	1837.9
241.20157	681.3
243.16975	573.2
243.17155	1571.1
243.17336	2419.1
243.17516	2460.5
243.17696	1656.9
243.17876	669.5
243.20573	939.7
243.20753	2361.7
243.20934	3733.5
243.21114	3982.9
243.21294	2895.9
243.21472	1327.2
243.21652	275.4
245.18579	1177.1
245.18761	2228.9
245.18942	2896.4
245.19125	2709.0
245.19307	1826.6
245.19489	837.2
245.22403	920.7
245.22585	1562.1
245.22768	1732.4
245.22949	1283.2
245.23131	546.7
247.20117	953.7
247.20302	1927.8
247.20486	2596.1
247.20671	2463.6
247.20854	1623.5
247.21039	682.8
249.18181	778.3
249.18367	1469.6
249.18553	1735.9
249.18741	1386.0
249.18927	702.9
251.175	1170.8
251.1769	2461.9
251.17879	3385.1
251.18068	3242.2
251.18256	2148.6
251.18445	888.1
253.18802	499.4
253.18993	3678.6
253.19183	8032.4
253.19376	12538.2
253.19566	11937.5
253.19757	7411.1
253.19948	3195.3
253.20139	759.0
255.2027	848.9
255.20462	4675.1
255.20656	16259.3
255.2085	29247.8
255.21043	39782.1
255.21236	32567.2
255.21429	19418.7
255.21623	7259.0
255.21817	2073.3
255.22009	606.4
257.18674	594.0
257.18869	1451.6
257.19064	2029.8
257.1926	1903.4
257.19455	1195.4
257.22	761.1
257.22195	2084.8
257.22391	4917.6
257.22586	7942.4
257.22781	7875.9
257.22977	5050.9
257.23175	1696.8
257.2337	484.3
258.85373	800.9
258.85571	1387.9
258.8577	1650.6
258.85968	1390.5
258.86163	768.2
259.20175	776.2
259.20374	1556.9
259.20572	2047.1
259.2077	1918.3
259.20966	1267.4
260.08878	801.0
260.09076	1373.8
260.09274	1587.1
260.09473	1332.2
260.09674	824.1
265.18796	1117.5
265.19	2996.4
265.19205	6260.2
265.19412	9470.7
265.19617	8790.9
265.19821	5455.2
265.20026	2328.9
265.2023	796.1
267.20319	797.3
267.20526	2686.4
267.20734	7420.7
267.20941	12704.7
267.21149	16048.5
267.21356	11992.3
267.21561	6629.2
267.21768	1630.6
269.18365	1280.6
269.18576	2796.2
269.18787	5620.8
269.18994	6261.9
269.19205	3326.7
269.19415	1702.0
269.19623	563.1
269.21927	670.6
269.22137	3326.4
269.22348	6625.4
269.22556	9800.7
269.22766	8704.0
269.22977	5177.2
269.23184	1921.7
269.23395	681.5
271.20169	1219.7
271.20383	2215.9
271.20593	2605.6
271.20807	2098.7
271.21017	1116.2
271.23773	834.4
271.23984	1666.4
271.24194	2046.2
271.24408	1652.1
271.24619	804.9
273.21249	823.8
273.21463	3500.8
273.21677	11267.6
273.2189	19909.3
273.22107	26694.7
273.22321	21457.1
273.22534	12567.9
273.22748	4423.3
273.22961	866.1
275.19601	757.8
275.19818	1428.5
275.20035	1793.7
275.20251	1627.6
275.20468	1090.3
279.20395	978.5
279.20615	2192.1
279.20837	3408.1
279.21057	3868.3
279.2128	3213.1
279.215	1882.9
279.21722	741.3
281.21957	910.0
281.2218	3997.8
281.22406	7420.2
281.22629	9791.0
281.22852	7344.3
281.23077	3967.7
281.233	950.6
283.19833	1053.5
283.20059	3937.1
283.20285	7562.2
283.20511	10892.3
283.20737	9436.7
283.20963	5517.6
283.21188	1912.1
283.21414	146.9
283.2345	842.4
283.23676	2085.6
283.23901	4542.9
283.24127	6842.9
283.24353	6213.4
283.24582	3741.9
283.24808	1459.6
283.25034	549.1
284.75082	943.5
284.75311	1573.6
284.75537	1810.0
284.75766	1460.9
284.75995	747.5
285.21402	520.4
285.21631	1776.5
285.2186	4837.8
285.22089	7051.8
285.22318	6227.1
285.22546	2848.9
285.22775	1212.0
287.23056	918.1
287.23285	2610.7
287.23517	6689.0
287.23749	7794.2
287.23978	5492.5
287.2421	2827.4
287.24442	1095.5
293.21951	1061.3
293.22189	2376.5
293.22427	3624.2
293.22665	3937.1
293.22903	3072.7
293.23141	1649.5
293.2338	520.7
295.23309	548.1
295.2355	2784.5
295.23792	7763.1
295.2403	13183.0
295.24271	16348.4
295.24512	12108.2
295.24753	6785.2
295.24994	1820.7
297.21555	926.3
297.21799	1685.3
297.2204	2038.1
297.22284	1686.6
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463.25342	725.2
463.25815	3742.2
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463.27234	8295.9
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463.2818	1850.4
463.28653	557.9
465.26993	1178.0
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465.28897	929.7
491.08746	991.3
491.09262	1596.9
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491.10812	876.5
491.28366	1004.5
491.28885	2201.4
491.29401	3400.0
491.29916	3842.8
491.30432	3239.4
491.30951	2000.1
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519.31714	1336.2
519.32275	2342.8
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519.3396	1591.1
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557.35785	1426.2
557.36407	4932.3
557.3703	14550.8
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557.38281	35291.8
557.38904	29794.9
557.39526	17827.5
557.40155	6754.9
557.40778	1124.0
575.36273	1117.5
575.36926	5748.1
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575.38239	39295.7
575.38892	60749.1
575.39545	63223.8
575.40204	42576.8
575.40857	22235.0
575.4151	6719.1
575.42163	1084.2
END IONS

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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Z1
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CHARGE=1
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FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Z1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Z1
SCANS=1757
ADDUCT=[M+H]+
EXACTMASS=577.417261983251
FORMULA=N/A
SPLASH=splash10-0aba-0961100000-9ae032cea9932c2b3127
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.0757	4173.0
100.08379	11888.7
101.0598	7211.1
105.07001	101738.5
106.07349	6374.7
107.08271	4621.1
107.08563	264141.1
108.07802	4133.8
108.08903	16216.3
109.06489	74039.6
109.09581	4895.1
109.10133	296062.2
110.06822	7533.3
110.10449	27286.1
111.04413	8036.7
111.08057	95757.4
111.11683	7497.4
111.89346	3706.5
112.07581	25500.4
112.08395	10056.8
112.1121	6879.2
113.05983	11254.4
113.07111	14666.4
113.09614	28385.0
114.09917	4156.3
114.93491	3285.9
115.07539	18430.4
116.07887	3902.8
117.06997	6605.1
119.08565	162559.9
119.09002	4309.3
120.08898	18051.8
121.06487	31468.9
121.1013	242476.9
122.10461	29820.5
123.08051	101987.7
123.11693	152867.6
124.08407	4600.6
124.12029	10176.5
125.05991	14192.8
125.09619	82511.4
126.09139	8015.9
126.12772	18821.9
127.07545	60019.8
127.08672	30239.8
127.11181	6708.4
128.07887	4597.5
129.07004	4278.7
129.09114	6203.3
129.95045	4106.1
131.08565	46527.1
132.08913	6087.7
133.1013	182498.4
134.10445	17016.5
135.08054	40999.7
135.11174	4046.8
135.1169	145650.5
136.12019	14794.9
137.09625	59991.7
137.13249	44360.6
138.09967	4504.6
139.07533	29880.5
139.11186	68382.6
140.10739	6897.2
140.11493	9767.3
140.14363	6798.7
141.09111	46348.6
141.10226	12136.6
142.0945	4015.5
143.07043	23282.7
143.08577	25508.3
143.10709	4926.0
143.11803	5075.0
145.08592	20425.9
145.1013	144452.6
146.10454	20018.8
147.08055	13862.5
147.11694	203737.8
147.12289	8674.2
148.12012	30321.4
149.09631	91438.6
149.13266	95739.5
150.0997	11892.5
150.13606	8132.6
151.07547	8539.8
151.11191	80178.6
151.14813	29522.2
152.10703	5207.7
152.11546	10724.5
153.09128	9340.8
153.12755	116439.0
153.13365	8081.0
154.12276	39300.5
154.13097	14320.3
155.10684	12664.8
157.10139	55793.3
157.12267	15456.6
158.15401	10623.1
159.0807	12065.3
159.11708	155255.8
159.12367	8423.9
159.19157	3608.7
160.12048	12685.3
161.08105	4465.1
161.09621	46527.4
161.13264	135915.8
162.13599	19825.5
163.11195	81622.8
163.14836	141275.1
164.11497	6870.1
164.1517	20104.8
165.09119	15419.7
165.12762	102998.4
165.16393	6380.7
166.12285	39635.2
166.131	14723.0
167.10687	25455.4
167.13126	4987.7
167.14343	6228.5
168.13855	9149.2
169.10149	21982.2
169.12257	17362.5
169.13394	10471.0
170.11792	6686.2
170.1906	10762.2
171.11694	65682.2
171.13832	4763.0
171.14925	20733.2
172.12027	13326.3
173.09616	12990.7
173.11671	5282.6
173.13278	115268.3
174.13602	17070.3
175.11198	63734.6
175.14833	153034.9
176.11507	7169.3
176.1356	8057.8
176.15178	14853.2
177.09142	5298.4
177.12756	47100.9
177.16394	46843.1
178.12323	6667.9
178.13115	9089.3
179.10669	36644.7
179.1433	32377.4
179.17966	18231.5
180.11028	5404.5
180.13824	9185.6
180.14622	5868.6
180.17508	8384.5
180.18289	6004.2
181.12244	85840.2
181.15909	13434.2
182.12547	6504.4
183.1171	23193.8
183.13815	68906.0
183.14911	7782.5
184.13338	8016.1
184.14122	7730.9
185.11717	5510.1
185.13254	75970.1
185.14021	6831.8
185.16492	19473.0
186.13651	6162.2
187.11183	11123.8
187.14839	130868.9
188.15155	18885.5
189.12743	57718.4
189.15546	7021.8
189.16393	97353.0
190.13084	6146.3
190.16702	14981.2
191.10664	9670.2
191.14325	58277.0
191.17929	10741.2
192.13774	9969.1
192.14641	7640.1
193.12256	18333.8
193.15875	38471.6
194.12585	5383.0
194.1541	19389.2
194.16183	7523.3
195.11723	11930.7
195.13779	19529.6
196.16974	72368.1
196.20605	4450.6
197.11763	5617.1
197.13248	44030.1
197.16505	5631.3
197.17303	9483.5
198.13576	4935.9
198.18532	30107.0
199.11176	4819.8
199.13336	9498.4
199.14857	57109.0
200.15175	13446.2
200.17612	5009.3
201.1277	14484.8
201.15947	252864.9
202.13034	6798.2
202.16327	22543.1
203.14323	64402.1
203.1796	54517.7
204.13841	7922.8
204.14703	6210.0
204.18298	10419.8
205.12207	9298.3
205.15878	48060.0
205.19516	33475.3
206.15411	138583.7
206.16196	7293.8
206.19064	6018.3
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207.13812	61067.2
207.15778	16847.3
208.17033	9420.1
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209.15387	27657.2
211.13322	8755.8
211.14842	44177.2
211.16978	7912.7
211.18073	7661.3
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213.12752	9142.5
213.16399	64955.4
213.19632	73220.9
214.16769	5806.9
214.1996	7039.2
215.14346	35314.3
215.17986	57978.2
216.14728	7105.1
216.18288	7084.8
217.15907	30156.4
217.19543	19589.3
218.15439	14110.6
219.13828	11847.5
219.17473	15001.9
220.16986	43169.1
221.1322	4095.7
221.15387	75477.1
221.17348	9702.5
221.19029	19440.0
222.14877	13579.5
222.15758	11246.8
222.1855	16763.9
223.14812	31167.6
223.16963	21543.2
223.18082	44844.5
223.91159	3841.6
224.155	2734.3
224.16467	177177.8
224.17561	7607.4
224.18227	4391.3
224.20161	5584.0
225.14882	35520.5
225.16389	48641.9
225.19603	5080.3
226.15205	5142.3
226.16759	13299.7
227.14333	12251.4
227.16417	4383.2
227.17998	41399.7
228.18359	9418.4
229.1591	29619.5
229.1958	8892.7
230.1539	7371.6
231.13847	5666.7
231.17468	38588.5
232.16946	42996.6
232.20622	5027.3
233.15375	30647.5
233.17307	7195.5
233.19046	13834.0
234.1853	26636.3
234.67747	5105.8
235.14801	7710.0
235.16937	11150.0
235.18011	4902.0
236.16444	6562.8
236.202	5542.8
237.16414	21591.7
237.1851	12055.7
237.19626	14783.0
238.16902	7280.4
238.18066	15425.6
238.19968	4816.7
239.16539	25159.6
239.17885	25989.5
239.21181	32935.3
240.16769	5343.8
240.18401	5755.4
240.19536	5404.6
241.15886	16016.0
241.19119	150180.9
242.1758	7768.9
242.19469	22308.7
243.16179	6253.9
243.17464	51308.2
243.19054	11439.8
243.21126	10485.7
243.69254	11697.8
244.16895	5148.5
244.17947	5674.8
245.19073	20729.6
245.2265	27311.6
246.18491	27033.8
246.23042	9182.4
247.14903	4309.2
247.16982	39459.9
247.18846	6969.8
247.2063	4419.2
248.16508	13535.9
248.2011	172422.4
249.16577	7146.5
249.18527	91744.1
249.19528	7641.5
249.20607	19466.6
250.17941	67670.9
250.21652	6919.5
251.1808	18270.8
251.21193	7167.5
252.19653	8906.1
252.69765	4735.1
253.19559	19072.2
254.19894	7290.8
255.17516	19223.5
255.21071	26149.4
257.19022	37353.3
257.22644	11741.7
258.18478	32204.4
259.16965	25422.2
259.18881	6116.2
259.20505	11365.5
260.20081	40524.7
261.18558	33421.1
261.20404	8304.0
261.22089	4192.4
261.68665	4188.5
262.21753	4950.3
262.25278	4973.1
263.17944	7695.8
263.20099	24333.1
263.21237	5165.3
264.19617	14713.2
265.1799	21539.5
265.1954	25463.0
265.22763	69016.7
266.18378	4727.7
266.21198	14550.0
266.23105	9228.4
267.17459	5787.6
267.19531	19595.9
267.20834	40303.8
269.19003	11712.1
269.22617	8409.2
271.20627	6928.7
273.18466	18765.0
273.22134	17757.7
274.18039	6291.5
275.20016	8157.6
275.21283	10386.1
276.19626	63533.7
277.19568	19503.5
277.22806	14593.4
278.21259	5282.9
278.24869	11145.3
279.19714	5249.8
279.211	21345.9
280.21384	5759.2
280.26352	8327.1
281.18982	9357.0
281.22394	18430.8
283.19119	8227.0
283.20551	23364.8
283.23929	15006.5
284.20154	4959.7
285.20609	4839.4
285.21979	23556.8
286.21735	11720.8
287.20032	9051.1
288.2323	75884.1
289.19763	3778.9
289.21613	23760.2
289.23581	12967.8
290.24829	20784.0
291.18112	4619.1
291.1955	19900.8
291.20966	6747.0
291.23273	8304.7
291.25052	5354.6
293.2229	53167.6
294.20648	14268.4
294.22656	13044.7
295.20663	15959.7
295.23834	12929.8
297.20639	7009.1
297.22092	23093.3
298.21579	19644.8
299.20129	9825.3
299.23636	11693.7
301.21674	34170.5
303.2316	33443.9
304.2269	37171.4
305.21228	4207.3
305.23047	15262.6
305.25903	30797.1
306.2435	41186.1
306.26062	5535.9
307.22803	5438.8
307.24521	12031.4
308.25845	15489.0
309.20645	11047.7
309.22214	9365.5
309.25949	6662.8
311.23364	20245.8
313.21646	14325.8
315.23062	23425.8
316.22717	101639.4
317.21387	6429.1
317.23062	26108.7
318.24249	8600.4
319.22699	7982.6
320.29498	10129.4
320.75757	3988.2
321.22394	4960.6
321.25519	43609.3
323.22046	5432.8
323.23792	6084.9
323.26938	30476.9
324.23596	18199.1
324.27368	7246.3
324.73669	5441.4
325.25281	10778.7
327.26898	11607.5
328.26398	28556.2
329.24744	19508.7
329.26669	9230.9
331.26379	18499.9
333.23947	4527.1
333.25455	56449.5
334.23825	33612.9
334.25787	11038.7
335.23962	11280.7
335.27106	5686.4
336.25433	4997.5
337.25287	5122.2
338.30573	5242.8
339.23395	6621.5
339.26654	14672.2
341.24792	5343.5
343.263	7749.5
344.25879	13151.0
345.25998	5052.1
345.29202	26038.5
346.27481	35791.5
346.29303	4771.8
347.25818	20961.8
347.27744	12422.0
349.2529	7809.2
351.26572	35146.5
352.26685	13708.4
353.28372	6618.3
354.27988	9289.6
356.25851	15765.5
358.76678	4281.1
359.25876	4743.6
361.28473	12580.8
362.27032	8638.4
363.30142	37158.1
364.05142	3980.5
364.28537	9068.0
364.30444	7341.9
365.26944	13002.9
367.26334	7605.0
369.27673	9277.9
370.27441	11957.9
371.30679	4317.0
372.29004	12091.7
373.28775	9257.3
374.26981	5655.0
375.27209	5985.0
379.26242	4621.3
379.29871	11167.9
381.27863	18186.6
381.31174	11199.9
382.28183	11300.3
383.29565	9718.4
385.27072	5076.7
389.28607	4765.4
389.31744	5792.2
391.29608	8424.7
393.28537	4904.1
395.29211	6498.1
397.27524	5617.4
397.31079	12269.5
399.28949	21598.4
400.29407	5257.8
402.68756	4527.9
405.31149	5612.0
407.29526	15388.8
408.29736	4776.5
409.30896	8479.0
414.30249	5649.0
415.32019	5504.5
417.2999	22633.9
418.30313	7666.9
418.89096	4299.7
419.33231	10825.1
420.33313	6621.7
421.81937	4515.6
423.2883	5867.6
424.35678	9284.5
425.30463	21622.0
425.36395	4601.5
426.30756	9687.1
431.3147	12463.3
432.32562	16022.7
434.32773	4648.2
435.32529	9415.0
437.34207	22578.5
438.3468	6271.2
441.30017	5029.0
442.36862	30002.9
443.37177	8435.8
444.31851	5380.6
449.35379	7849.8
450.3363	29168.7
453.33652	15703.4
454.33972	9226.0
455.34943	9843.9
460.37766	25495.7
461.38089	11779.0
463.31985	5446.6
465.33337	8426.9
467.3645	26494.2
468.34573	59066.7
469.35083	14744.7
470.35559	5410.7
471.34726	28857.0
472.35056	4908.7
477.37262	4871.7
478.3887	17899.4
479.3894	5306.4
481.33145	5895.1
485.37411	61371.0
486.35828	27864.1
487.36185	15610.4
489.35797	54306.8
490.36136	13928.2
495.34726	4686.2
496.40015	10998.2
499.34082	5963.4
503.38516	44709.8
504.38632	16943.2
521.39514	25448.6
522.40051	8220.5
525.39117	4688.0
527.38751	13242.4
539.40784	4285.6
541.38599	4363.7
543.39929	4515.2
545.39917	25175.9
546.40314	15560.9
563.41022	76137.1
564.41345	29355.9
565.41669	7106.3
581.38123	2891.5
581.42035	87313.9
582.42297	35935.5
583.42664	10925.2
599.43127	86114.9
600.43488	43399.0
601.43579	10990.8
865.4679	4226.5
965.16498	4763.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Z2
PEPMASS=579.352794
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 200.0685; sirius atomic difference: 9C, 12H, 5O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Z2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Z2
SCANS=1758
ADDUCT=[M+H]+
EXACTMASS=578.3454939346
FORMULA=N/A
SPLASH=splash10-00ks-5941000000-ddb38be4a7febe147d49
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05507	9567.3
57.03434	22107.5
60.92513	5667.9
66.32124	5139.6
67.05502	13077.0
69.03419	33866.1
69.0706	23699.1
71.04989	103932.2
73.02911	16552.2
73.08762	7592.6
75.04464	14348.3
77.03987	7205.2
78.02837	6123.6
81.03453	8811.6
81.07059	64121.3
83.04978	28880.4
83.08614	12399.6
85.02383	14862.1
85.02903	266803.6
87.04461	10616.1
91.05418	7311.2
93.07046	37268.5
93.1887	6061.8
95.04972	32238.6
95.086	69480.3
97.02883	26841.3
97.06559	9478.1
97.10169	15180.6
99.04463	31508.8
103.0394	8142.6
103.1172	6797.2
104.67507	6186.1
105.07024	26440.7
107.08601	52921.4
109.02844	9674.8
109.06501	14483.1
109.10167	107668.9
111.04433	23382.4
111.11713	8787.6
113.06023	7615.2
115.03933	13674.6
117.05454	12037.0
119.08559	50157.5
121.06535	8094.5
121.10157	57391.4
123.11729	46767.0
125.06007	9590.8
125.09599	18982.3
127.03902	31913.2
129.05487	94092.5
131.08575	18357.3
133.10153	40181.6
135.08051	11730.9
135.11719	59392.8
137.09616	7168.9
137.13239	15085.9
139.07527	8508.9
143.07024	11630.2
143.08592	12589.4
145.04973	37015.6
145.10139	47969.8
147.065	23212.7
147.08119	7851.8
147.11703	37135.3
149.09598	11066.6
149.13257	60634.3
150.97272	6798.0
155.08618	8323.2
157.10127	23191.2
159.11722	52585.9
161.09673	13031.9
161.13268	40942.4
163.11217	7859.8
163.14842	36521.8
169.10085	10791.8
171.11691	25692.0
173.09645	11076.0
173.13257	47857.1
175.11197	12233.8
175.14865	38334.8
177.09129	11271.6
177.16365	20165.6
179.10783	9152.5
183.10149	7483.3
183.11656	16007.5
185.13225	22443.5
187.11238	10407.8
187.14818	29167.5
189.16414	44261.8
191.10658	12390.3
191.17969	11610.3
197.13242	18552.4
199.14801	32191.4
201.12738	13658.4
201.16449	49787.2
203.17996	24393.0
209.13292	14982.4
211.14798	17430.1
212.34328	6606.3
213.12846	8021.6
213.16302	40663.2
215.14397	11063.5
215.17986	35610.6
217.19505	8845.5
223.14841	13851.8
225.16394	29835.8
227.17929	20438.6
229.15945	10519.9
229.19583	13086.1
231.17462	7934.0
235.14925	9681.8
237.16457	8020.0
239.17963	17675.2
241.19472	25437.2
243.21127	20680.0
249.16423	8399.5
251.18045	11366.7
253.19569	14617.5
255.21109	25029.9
257.22556	37961.9
259.1676	8645.3
265.19345	11470.2
267.21033	17918.2
269.22696	67452.1
271.17554	8325.0
271.24332	57310.7
281.19598	10186.1
281.22693	37156.8
283.2417	30394.5
293.22629	18662.7
295.24268	34422.1
307.24261	19559.2
311.23688	12666.9
313.25192	16828.2
319.23752	8508.5
325.25424	15285.5
333.15204	7353.1
337.25217	21446.1
343.2276	12071.6
361.24484	9877.7
363.26855	23853.1
381.27988	53607.1
397.27505	14589.5
399.28995	74189.7
415.28296	24622.0
417.30072	80134.8
433.29593	42983.8
487.68466	7955.8
507.30859	17757.5
525.32196	15850.9
543.33118	26284.9
561.34259	23511.6
579.35211	43391.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Z3
PEPMASS=583.270927
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 203.9866) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Z3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Z3
SCANS=1759
ADDUCT=[M+H]+
EXACTMASS=582.263627340125
FORMULA=N/A
SPLASH=splash10-0udi-0212900000-60da4894bf22e79c0376
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.02768	2925.9
50.03017	8601.7
50.77571	1349.8
51.17223	1203.4
51.8396	1141.7
51.89451	1136.4
55.90446	1135.6
61.27319	1305.4
66.4809	1183.2
69.4897	1296.3
90.68123	1253.0
92.66161	2271.2
109.10118	1385.8
126.02194	25789.6
135.11652	1777.0
137.05957	9254.8
147.11673	1841.4
149.13263	1794.1
160.42146	1336.0
161.13249	2971.7
167.07036	1619.7
175.14812	6268.1
201.16345	12672.4
215.17941	2415.8
237.90657	1244.2
248.09464	1935.8
274.1087	3304.8
283.24139	16874.6
288.12607	7265.9
300.1265	2676.4
302.14371	1455.6
307.24179	9983.9
325.25201	49521.0
368.19177	2607.2
378.02753	1369.4
435.4863	1568.6
448.25391	2057.1
450.20047	3169.6
450.26651	215649.7
451.26752	6808.0
468.27197	7990.6
485.29056	1633.0
583.26959	5541.6
583.36707	8065.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Z4
PEPMASS=589.461149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 210.1768; sirius atomic difference: 17C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Z4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Z4
SCANS=1760
ADDUCT=[M+H]+
EXACTMASS=588.453848920275
FORMULA=N/A
SPLASH=splash10-05gi-2930000000-de29058280ec13fb795d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.49876	2714.1
51.49911	4620.5
51.49946	5427.7
51.49981	4594.4
51.50016	2606.5
55.05365	1898.3
55.05404	9984.8
55.05442	23398.5
55.05481	37763.5
55.0552	38582.3
55.05559	24189.1
55.05598	10764.6
55.05636	1563.8
57.06882	1523.0
57.06923	3280.7
57.06964	9378.1
57.07005	18326.9
57.07046	26673.5
57.07087	23293.7
57.07127	13852.8
57.07168	4972.1
57.07209	2054.6
59.04831	2178.1
59.04874	6762.5
59.04918	12609.6
59.0496	16248.2
59.05003	15130.3
59.05046	10093.4
59.0509	4532.6
59.7194	3087.6
59.71984	5197.6
59.72028	5991.1
59.72071	4899.4
59.72115	2531.6
65.49434	3309.8
65.49484	6257.2
65.49535	10357.4
65.49585	11753.3
65.49635	8793.1
65.49686	3657.6
67.05263	931.5
67.05315	5157.7
67.05367	19531.3
67.05419	38658.1
67.05471	57973.8
67.05523	54240.8
67.05575	33664.4
67.05627	14482.3
67.05679	3016.0
69.03235	2769.0
69.03289	6911.3
69.03344	16111.8
69.03398	21837.8
69.03452	17778.8
69.03507	10191.4
69.03561	3944.5
69.03616	1505.7
69.0678	2736.6
69.06834	6602.4
69.06889	20570.3
69.06944	60275.7
69.06998	103545.0
69.07053	135903.4
69.07107	106989.0
69.07162	62057.3
69.07216	19661.7
69.0727	2509.1
69.89896	3081.2
69.89952	5244.8
69.90008	6119.6
69.90063	5090.9
69.90118	2840.9
71.04722	1493.4
71.04779	6014.0
71.04836	20347.7
71.04893	42551.2
71.04949	66389.4
71.05006	68380.0
71.05063	44640.4
71.0512	21575.6
71.05177	4562.4
71.08462	1767.6
71.08519	5040.9
71.08575	8131.1
71.08633	9047.4
71.08689	7280.0
71.08746	4119.7
79.05186	2344.9
79.05252	3937.2
79.05319	12875.7
79.05386	27363.9
79.05453	42945.5
79.05519	44389.2
79.05585	28459.9
79.05653	13071.8
79.05719	1718.5
81.06542	13153.7
81.06612	8109.4
81.06696	9420.1
81.06765	19579.7
81.06834	53299.1
81.06904	151260.8
81.06973	261388.3
81.07042	346538.5
81.07111	275683.1
81.07181	160840.8
81.0725	51230.7
81.07319	7532.0
83.04724	2281.2
83.04797	6608.8
83.04868	16752.7
83.0494	23945.3
83.05012	20599.3
83.05083	11868.5
83.05155	4738.9
83.05227	1700.1
83.08258	1726.6
83.0833	4734.2
83.08401	16535.1
83.08473	43116.2
83.08545	72376.4
83.08617	87561.8
83.08689	63292.6
83.08761	34472.1
83.08833	8676.8
83.08904	32.6
85.06244	2877.7
85.06319	8291.6
85.06393	18909.9
85.06467	30284.5
85.06541	31631.0
85.06616	20470.9
85.06691	9404.3
85.06765	1876.3
91.05135	2559.5
91.05217	4297.8
91.05299	15338.3
91.05382	27673.1
91.05464	37436.9
91.05547	29891.9
91.05629	17249.1
91.05711	5207.9
91.05794	547.7
91.81256	2780.7
91.81339	7514.7
91.81422	12799.3
91.81506	15408.9
91.8159	13481.5
91.81673	8422.5
91.81757	3571.3
93.06361	996.9
93.06445	13841.5
93.06531	8411.6
93.06626	6905.6
93.06711	15583.3
93.06796	50575.4
93.06882	118067.3
93.06966	191807.6
93.07052	215571.1
93.07137	148387.8
93.07222	77116.2
93.07307	20065.0
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95.04512	1951.4
95.046	5537.4
95.04688	16273.0
95.04775	48020.2
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95.04951	117026.2
95.05039	95683.5
95.05127	56302.8
95.05215	18673.9
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95.08022	1151.7
95.0811	6073.0
95.08199	10881.2
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95.08463	177608.5
95.0855	273827.6
95.08638	274204.3
95.08726	175417.0
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95.0899	2711.0
97.06146	2941.9
97.06236	9007.4
97.06327	26086.1
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97.06509	67664.1
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97.0669	34836.6
97.06781	12306.5
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97.10012	19168.3
97.10103	29417.4
97.10194	28161.5
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99.07851	4570.4
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107.08266	51190.7
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161.09209	15954.7
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161.0979	43176.6
161.09985	25813.2
161.10179	10116.5
161.10373	885.5
161.10658	6927.6
161.10854	6879.9
161.11047	5878.3
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161.12244	3707.0
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161.12631	25875.9
161.12825	77437.1
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161.13214	192771.1
161.13408	161567.6
161.13602	96226.3
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161.13989	7070.7
161.14183	1383.1
163.104	3620.4
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187.13931	9416.6
187.14174	34239.4
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189.13655	2014.3
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191.15109	162.3
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191.17146	6207.6
191.17398	18770.8
191.17648	32289.7
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197.12958	57621.7
197.1322	78912.8
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281.24387	18.3
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285.22794	37418.3
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285.23709	4484.4
287.22525	5890.8
287.22986	12023.1
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487.37323	6915.4
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487.40384	9532.7
487.41403	5066.2
509.38208	6121.1
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509.4039	9729.6
509.41479	7687.6
509.42572	4314.1
513.37494	3532.4
513.38599	8767.6
513.39703	14194.5
513.40808	16178.8
513.41907	12997.9
513.43011	6853.2
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553.39661	2862.6
553.40894	12069.8
553.42126	23219.7
553.43365	34117.3
553.44598	30296.8
553.45831	17438.2
553.4707	5702.0
555.42737	6003.0
555.43982	12236.3
555.45221	16913.9
555.46466	16746.7
555.47705	11883.0
555.4895	5783.5
571.38531	2460.6
571.39825	5722.9
571.41125	18350.7
571.42419	54555.0
571.43713	94246.1
571.45007	123769.1
571.46307	97501.4
571.47601	56881.0
571.48895	18108.5
571.50195	3075.0
589.33826	14075.2
589.35181	38716.5
589.36542	53481.8
589.37897	51213.2
589.39252	34014.9
589.40613	25075.9
589.41992	50190.3
589.43353	137126.5
589.44708	229382.8
589.46069	290353.2
589.47424	219707.7
589.48779	124693.1
589.5014	35604.4
589.51495	6080.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Z5
PEPMASS=589.461426
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.9461
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 210.1771; sirius atomic difference: 17C, 22H, -1O; buddy atomic difference: 17C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Z5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Z5
SCANS=1761
ADDUCT=[M+H]+
EXACTMASS=588.45412578
FORMULA=N/A
SPLASH=splash10-0udr-1972320000-d0ed0f468bf2457f5820
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Z6
PEPMASS=593.366419
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 214.0821) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Z6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Z6
SCANS=1762
ADDUCT=[M+H]+
EXACTMASS=592.35911865
FORMULA=N/A
SPLASH=splash10-00kb-1986410000-c42411b14c1fbf95406e
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002Z7
PEPMASS=593.368587
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 214.0843; sirius atomic difference: 2C, 14H, 8N, 2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002Z7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Z7
SCANS=1763
ADDUCT=[M+H]+
EXACTMASS=592.36128726
FORMULA=N/A
SPLASH=splash10-069r-1975560000-9e38fc57dbdd7c8d9bdb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002Z8
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END IONS

BEGIN IONS
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IONMODE=Positive
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SMILES=N/A
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598.21338	1708.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ZA
PEPMASS=596.255352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ZB
PEPMASS=596.431004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 217.1467; sirius atomic difference: 9C, 19H, 3N, 3O; buddy atomic difference: 14C, 19H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ZB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZB
SCANS=1767
ADDUCT=[M+H]+
EXACTMASS=595.423704187843
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ZC
PEPMASS=597.362477
CHARGE=1
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 218.0782) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000002ZC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZC
SCANS=1768
ADDUCT=[M+H]+
EXACTMASS=596.355177355457
FORMULA=N/A
SPLASH=splash10-0079-4941000000-8eea72b8213f8b427d07
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08884	58.6
85.02221	5009.5
85.02296	10473.4
85.0237	25439.2
85.02444	36411.9
85.02518	62188.0
85.02592	191703.8
85.02667	608345.6
85.02741	1122293.2
85.02816	1595819.4
85.0289	1396017.5
85.02965	850605.4
85.03039	346454.7
85.03114	88787.1
85.03188	27574.7
85.03262	27143.3
85.03336	14798.8
85.0341	5562.0
85.06232	1692.0
85.06306	6763.8
85.0638	12535.7
85.06454	17852.3
85.06529	15541.0
85.06603	9162.4
85.06678	3287.1
85.06752	1614.1
86.05737	1232.1
86.05812	3722.3
86.05888	9753.2
86.05963	15174.2
86.06039	14586.6
86.06115	8958.1
86.0619	3678.6
86.06266	1202.9
86.21735	1621.7
86.21811	2413.3
86.21887	2684.3
86.21963	2282.4
86.22039	1469.0
87.0407	1291.0
87.04147	6525.1
87.04224	22308.7
87.04301	40250.3
87.04379	55295.2
87.04456	45566.9
87.04533	26966.2
87.0461	10142.9
87.04686	2937.2
87.04763	779.8
91.03802	1771.5
91.03884	2976.1
91.03967	3218.4
91.04049	2360.1
91.04131	1151.1
91.05165	5283.0
91.05247	15344.2
91.0533	26060.8
91.05412	29581.3
91.05495	20583.3
91.05577	11112.8
91.05659	3624.8
91.05742	1410.5
93.06453	2125.5
93.06538	3676.6
93.06623	6985.0
93.06709	22967.2
93.06794	74005.4
93.06879	136287.1
93.06964	192372.8
93.07049	166021.8
93.07134	100531.0
93.0722	39979.0
93.07304	10391.8
93.0739	3338.3
93.07475	2908.9
93.0756	656.7
95.04501	744.1
95.04589	3714.1
95.04678	14898.7
95.04765	32538.8
95.04853	51693.1
95.04941	53490.3
95.05029	34835.7
95.05116	16993.7
95.05205	4368.6
95.05293	508.9
95.07934	58.1
95.08022	4277.8
95.0811	6208.5
95.08198	17965.0
95.08286	62570.5
95.08374	181196.0
95.08462	307796.1
95.08549	391978.6
95.08637	299631.1
95.08725	173775.2
95.08813	55988.5
95.08901	14698.0
95.08989	5548.9
95.09077	5434.9
95.09165	1849.6
97.02428	1305.0
97.02519	6393.9
97.0261	22646.1
97.02701	45437.4
97.02791	69480.2
97.02882	68815.3
97.02972	44195.2
97.03063	21137.0
97.03154	4962.6
97.03244	162.3
97.06134	1600.5
97.06225	8879.3
97.06315	22114.2
97.06406	36367.6
97.06496	40499.6
97.06587	27808.2
97.06678	14472.8
97.06769	3852.4
97.0686	644.1
97.09678	892.0
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97.09859	12102.5
97.0995	30468.6
97.10041	50339.6
97.10132	57942.4
97.10223	40491.7
97.10313	21388.0
97.10404	5793.5
97.10495	1042.4
98.05824	1496.5
98.05915	2623.0
98.06007	3261.3
98.061	2896.1
98.06191	1717.9
99.0397	1007.9
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99.04156	18048.8
99.0425	38867.2
99.04343	61479.8
99.04437	64303.9
99.0453	42342.1
99.04624	21031.5
99.04717	5472.3
99.04811	734.4
99.07706	1066.0
99.078	2499.1
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99.07986	5275.0
99.0808	4909.2
99.08173	3189.2
99.08267	1251.6
101.05598	846.3
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101.05791	12043.4
101.05888	20134.2
101.05984	22876.4
101.0608	15761.6
101.06177	8008.8
101.06273	2203.9
101.54904	1633.8
101.55001	2544.2
101.55099	2907.4
101.55196	2458.6
101.55293	1466.4
103.0352	1201.6
103.03619	3945.5
103.03719	9621.0
103.03818	15787.0
103.03917	16846.0
103.04016	11075.6
103.04115	5330.4
103.04214	1543.2
105.06097	249.9
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105.06301	2752.2
105.06403	4207.2
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105.06608	14253.7
105.0671	50672.5
105.06812	112296.9
105.06914	179105.0
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105.07118	129456.0
105.0722	66276.5
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105.07425	4402.0
105.07526	2489.7
105.07629	1203.8
107.04608	1109.0
107.04713	2836.0
107.04819	4220.5
107.04923	4241.2
107.05029	2965.5
107.05134	1336.2
107.07973	7801.4
107.08079	10918.1
107.08184	33105.5
107.08289	112430.9
107.08394	223430.9
107.08499	338197.4
107.08604	324610.5
107.08709	205314.8
107.08814	94532.1
107.0892	25956.0
107.09025	8150.7
107.09129	6395.2
107.09235	2709.8
107.09336	2759.1
107.09441	1225.5
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109.02544	3920.6
109.02652	10091.7
109.0276	16931.8
109.02868	19188.5
109.02975	12873.0
109.03084	6349.9
109.03191	1416.7
109.06098	2314.7
109.06207	9862.3
109.06314	19313.0
109.06422	28283.9
109.0653	25587.7
109.06638	16070.5
109.06746	7239.9
109.06854	2169.8
109.09461	5507.5
109.0957	9028.8
109.09677	25301.7
109.09785	84811.5
109.09894	251197.1
109.10001	429345.4
109.1011	557678.6
109.10218	434090.8
109.10326	254018.0
109.10434	83559.2
109.10542	20816.1
109.1065	5258.3
109.10758	4129.3
111.03578	2194.2
111.03689	2644.2
111.03799	3351.7
111.03911	3901.4
111.04021	10764.6
111.04133	36326.7
111.04243	70700.5
111.04355	104647.8
111.04465	96884.2
111.04576	60149.9
111.04688	26121.4
111.04798	6530.8
111.0491	1425.2
111.0768	1974.1
111.07791	6181.7
111.07902	11273.9
111.08013	15714.0
111.08124	13353.9
111.08235	7923.3
111.08346	2681.7
111.08457	1257.0
111.11152	2237.2
111.11263	2674.2
111.11374	8507.4
111.11485	22052.7
111.11596	36999.4
111.11707	46096.7
111.11818	34556.5
111.11929	19502.5
111.1204	5369.4
111.12151	113.5
113.05655	2159.0
113.05769	4870.7
113.05883	7256.8
113.05997	7642.3
113.06111	5780.7
113.06225	3004.5
113.06339	971.6
113.09303	1333.7
113.09418	2477.7
113.09531	3096.7
113.09646	2818.5
113.0976	1855.3
115.03476	1036.0
115.03593	2973.2
115.03709	5756.1
115.03827	11771.4
115.03944	11660.2
115.0406	5762.3
115.04178	2942.7
115.04295	1023.2
117.05087	1963.5
117.05207	6882.8
117.05328	12261.8
117.05447	16097.5
117.05567	12533.6
117.05688	6981.4
117.05807	1509.2
117.06648	2210.6
117.06769	9577.8
117.06889	17040.6
117.07008	20301.5
117.07129	14102.4
117.07249	7164.5
117.07369	1723.6
119.07864	5743.3
119.07987	8010.6
119.0811	26092.2
119.08234	92328.8
119.08356	191162.7
119.0848	296915.8
119.08603	298432.5
119.08727	192939.1
119.08849	93622.1
119.08973	25884.2
119.09096	7855.6
119.09219	6727.2
119.09342	5048.5
119.09464	5843.5
119.09586	75.0
121.05961	805.6
121.06087	2258.8
121.06213	6325.0
121.06339	11239.5
121.06466	14571.9
121.06592	11399.7
121.06718	6524.2
121.06845	2327.6
121.06971	804.7
121.08994	1364.5
121.09121	3282.2
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121.09373	7875.3
121.095	9266.1
121.09626	26107.1
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121.10005	384402.3
121.10132	446655.2
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121.10384	172264.5
121.10511	51723.0
121.10637	14019.2
121.10764	7988.5
121.1089	6961.3
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123.04125	1117.0
123.04255	2541.9
123.04385	3744.0
123.04514	3827.3
123.04643	2659.4
123.04773	1092.4
123.07501	565.4
123.07631	3314.0
123.07761	11830.9
123.0789	21719.2
123.08019	30072.4
123.08149	24754.8
123.08279	14443.2
123.08408	4856.8
123.08537	1135.7
123.1086	1446.5
123.1099	3320.8
123.1112	7303.5
123.1125	26421.6
123.11378	86418.5
123.11508	159972.7
123.11638	227884.7
123.11768	199830.1
123.11897	121930.9
123.12026	50316.3
123.12156	13164.6
123.12286	3047.1
123.12415	1141.8
125.05479	1500.8
125.05611	4993.1
125.05743	11098.3
125.05876	17531.7
125.06009	18386.3
125.06142	12235.9
125.06274	6020.7
125.06406	2017.9
125.09055	604.3
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125.0932	16509.2
125.09453	28929.8
125.09586	37647.1
125.09718	28939.1
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125.09984	5194.9
125.10117	885.3
125.12907	1917.2
125.1304	4022.7
125.13173	5551.7
125.13306	5453.1
125.13438	3902.4
125.13571	1991.3
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127.03387	6964.9
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127.03658	57929.3
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127.0393	100160.8
127.04066	67284.9
127.04202	34337.5
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127.04473	1938.2
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127.07325	3597.6
127.07461	4906.0
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127.07868	943.6
127.10721	918.1
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127.10993	4857.7
127.11129	6268.5
127.11265	5836.4
127.11401	3810.1
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133.05458	803.9
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133.09827	85910.9
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133.10992	2179.1
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135.07999	28920.5
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135.11862	182921.6
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137.06355	3035.6
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137.09247	8625.1
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137.09705	18284.8
137.09856	10874.9
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137.12599	2288.2
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137.12904	29419.5
137.13057	53422.5
137.1321	74097.5
137.13361	62475.3
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137.13666	13963.3
137.13818	3042.9
137.13971	197.7
139.06914	6.5
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139.07536	25056.8
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139.07846	9225.6
139.08002	2613.9
139.08157	1397.2
139.10506	792.2
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139.11128	44003.8
139.11284	36833.1
139.11438	21911.5
139.11594	8480.0
139.11749	2061.1
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141.08943	2787.9
141.09102	3251.9
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141.09419	1186.5
143.06456	888.8
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143.06779	8972.4
143.06943	12845.9
143.07104	12070.1
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143.07915	533.7
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143.0824	17129.2
143.08401	29340.7
143.08565	35529.7
143.08727	26050.4
143.0889	14550.9
143.09052	4175.0
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145.04828	82837.5
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145.05325	30850.9
145.05492	8279.8
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145.08635	2679.1
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145.08968	728.0
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145.0946	9462.6
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145.10951	3877.7
145.11118	2486.7
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147.05656	2813.4
147.05826	8963.5
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147.06163	103957.2
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147.07347	3102.1
147.07516	3050.9
147.07687	5974.6
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147.08363	5570.7
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147.10394	4225.0
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147.1073	4932.4
147.10899	6542.3
147.11069	20824.4
147.11238	74093.0
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147.11746	237839.4
147.11916	153445.0
147.12085	74210.3
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147.12422	6647.4
147.12592	4836.3
147.12761	2008.9
149.08939	676.4
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149.09801	16071.2
149.09973	8895.5
149.10147	2603.3
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149.12422	9051.2
149.12595	27598.3
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149.12939	228371.3
149.13112	367827.8
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149.13631	144559.4
149.13803	42737.4
149.13976	11751.1
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149.14322	3161.2
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151.07188	4899.8
151.07364	10785.6
151.07539	12755.6
151.07716	9184.1
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151.08069	1369.3
151.10533	85.2
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151.10886	10211.8
151.11063	17233.0
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151.11414	13073.0
151.11591	6692.4
151.11766	2068.1
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151.1441	9588.5
151.14586	18569.1
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151.15115	13837.6
151.15291	5384.2
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153.05254	2975.3
153.05434	4384.3
153.05612	4471.3
153.05792	3231.0
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153.08485	1057.7
153.08665	3071.3
153.08846	5648.8
153.09024	7121.8
153.09204	6276.7
153.09384	3714.0
153.09563	1299.8
153.12257	1612.2
153.12437	3573.7
153.12617	5072.8
153.12798	4912.6
153.12976	3185.9
153.13156	1218.6
155.06508	1670.5
155.06691	3770.3
155.06874	5999.7
155.07057	7073.6
155.0724	6410.4
155.07423	4547.3
155.07607	1287.4
155.07973	1646.9
155.08156	6554.2
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155.08522	16271.5
155.08705	12472.1
155.08888	6702.6
155.09071	2224.6
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157.05043	3526.3
157.05231	2565.4
157.05417	1210.6
157.08217	1814.8
157.08403	3302.6
157.08591	5180.2
157.08777	6908.0
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157.09151	2059.9
157.09329	2320.6
157.09517	9652.8
157.09703	33215.8
157.09891	60058.2
157.10077	82460.5
157.10263	67484.6
157.10451	39861.6
157.10637	14114.5
157.10823	3225.6
157.11011	1309.5
158.78912	220.0
158.79102	2722.2
158.79292	5237.6
158.79482	5886.1
158.79671	883.5
158.80241	2997.4
158.80431	4300.8
158.8062	4440.4
158.80811	3248.7
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158.85555	1721.7
158.85745	3174.0
158.85934	3815.3
158.86125	3030.7
158.86314	1375.4
159.06079	1310.1
159.06268	3124.4
159.06459	4599.9
159.0665	4677.5
159.06839	3379.1
159.0703	1869.5
159.0741	2329.2
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159.07791	9041.1
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159.10458	3556.6
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159.116	310027.7
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159.1312	3430.2
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161.07896	2780.4
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161.08478	3265.5
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237.16678	22396.6
237.17024	16038.6
237.17371	8273.3
237.17717	698.4
239.16504	1158.3
239.16855	5099.2
239.17206	16688.7
239.17557	30199.6
239.17908	41336.5
239.18259	33646.7
239.18608	19705.7
239.18959	6460.6
239.1931	1388.1
241.15111	2189.1
241.15466	4491.9
241.1582	5751.4
241.16176	4968.8
241.16531	2998.3
241.16887	1441.4
241.18335	3538.0
241.1869	13429.0
241.19046	24722.6
241.19402	34561.7
241.19756	29376.6
241.20111	17521.8
241.20467	6502.5
241.20822	1094.1
243.16281	1915.5
243.16641	8345.8
243.17001	16732.1
243.1736	20889.4
243.1772	17538.4
243.1808	10242.1
243.18439	2278.7
243.19522	1616.3
243.19882	10611.4
243.20241	37422.5
243.20601	68309.4
243.20961	94863.5
243.21321	79464.0
243.2168	47324.4
243.2204	17533.8
243.224	4227.9
243.22758	1043.8
245.14514	2369.9
245.14879	4418.3
245.15242	5511.6
245.15607	4849.2
245.1597	3015.3
245.16335	1335.7
245.1779	1635.3
245.18153	3981.2
245.18518	8243.6
245.18883	12461.1
245.19246	11219.8
245.19611	6680.1
245.19974	2502.2
245.21794	1871.4
245.22159	3567.1
245.22523	4838.9
245.22887	4608.0
245.23251	2980.2
245.23616	1195.0
247.16286	1489.9
247.16655	3015.5
247.17023	3913.1
247.17392	3537.8
247.1776	2268.3
249.13846	2718.9
249.14218	4908.6
249.14592	5785.7
249.14964	4392.6
249.15338	1737.7
251.16803	2674.0
251.17181	10826.5
251.17558	17610.8
251.17935	21127.6
251.18314	15137.8
251.1869	7885.2
251.19067	1257.0
253.18141	2012.5
253.18523	7873.5
253.18904	17400.1
253.19287	27866.8
253.19669	29569.3
253.2005	19265.2
253.20433	9172.9
253.20815	1316.6
255.07042	900.6
255.07428	4307.4
255.07814	12751.6
255.082	21790.1
255.08586	27452.3
255.08972	20724.7
255.0936	11811.6
255.09746	3650.8
255.10132	224.6
255.16031	1564.5
255.16417	4489.7
255.16805	11911.5
255.17191	19851.9
255.17577	23028.5
255.17963	17128.5
255.1835	7845.3
255.18736	1433.7
255.19455	1250.6
255.19841	6209.1
255.20227	19997.7
255.20615	35923.7
255.21001	48805.8
255.21388	40080.9
255.21774	23618.2
255.2216	8106.5
255.22548	942.5
257.14563	2242.3
257.14957	4613.3
257.15347	5866.8
257.15738	5194.5
257.16129	3510.5
257.16519	2149.1
257.17694	956.0
257.18085	6258.9
257.18475	12804.5
257.18866	17027.5
257.19257	15939.5
257.19647	10087.5
257.20038	4059.2
257.20432	2047.0
257.20877	2658.0
257.21268	8809.8
257.21658	30482.1
257.22052	61128.9
257.22443	93484.7
257.22833	90913.8
257.23224	57320.9
257.23615	26101.3
257.24005	5710.8
257.24399	774.9
259.15936	1656.8
259.1633	3828.2
259.16727	5483.9
259.17123	5399.9
259.17517	3725.7
259.17914	1762.9
259.23453	1935.3
259.23849	3242.7
259.24246	3743.0
259.2464	3049.7
259.25037	1694.5
263.17322	2759.9
263.17728	5441.8
263.18134	6502.9
263.18536	5141.7
263.18942	2605.3
265.18042	1990.6
265.18451	5124.2
265.1886	10413.7
265.19269	15386.7
265.19681	13889.4
265.2009	8551.9
265.20499	2910.9
265.20908	918.6
267.1651	1003.3
267.16925	3012.9
267.17337	5074.8
267.17752	6173.6
267.18167	4484.3
267.18579	661.8
267.19409	117.0
267.19824	6189.2
267.20236	18011.5
267.20651	31073.6
267.21066	37474.9
267.21478	27296.3
267.21893	15162.8
267.22308	4541.8
267.22723	1207.0
269.18051	2295.1
269.18472	3663.1
269.1889	4608.2
269.19308	8629.4
269.19727	5334.1
269.20148	3852.0
269.20596	3881.8
269.21014	11448.1
269.21432	41530.2
269.21854	101125.9
269.22272	166500.0
269.2269	192161.6
269.23108	135405.2
269.23529	72936.9
269.23947	20901.0
269.24365	5185.1
269.24783	3762.4
269.25174	4564.5
269.25592	3563.2
269.2601	1258.5
271.20654	1020.6
271.21078	10323.1
271.215	17833.7
271.21924	25504.5
271.22348	41320.8
271.22772	122021.1
271.23193	387867.0
271.23618	726934.6
271.24042	1052663.9
271.24466	946813.2
271.2489	582379.1
271.25311	245941.4
271.25735	61161.2
271.2616	16321.3
271.26544	16452.2
271.26968	9556.0
271.2739	3875.2
271.27814	605.9
273.07886	63.2
273.08313	3012.4
273.0874	10920.5
273.09167	19259.0
273.09598	24953.8
273.10025	19063.1
273.10452	10889.6
273.1088	3135.2
273.1131	267.6
273.17334	1694.0
273.17761	3684.7
273.18188	5272.1
273.18619	5391.2
273.19046	4014.6
273.19473	2114.8
273.24133	1360.6
273.24564	6847.2
273.24991	15832.9
273.25418	25569.3
273.25848	27376.1
273.26276	18160.3
273.26703	8983.6
273.27133	2049.6
277.16818	1658.2
277.17258	3459.0
277.17694	4794.0
277.18134	4807.7
277.1857	3763.4
277.19006	2593.3
279.19632	1732.0
279.20074	4616.6
279.20517	11070.7
279.20959	14539.8
279.21402	11215.2
279.21844	6095.9
279.22287	2642.1
281.17523	1877.8
281.17972	4740.1
281.18417	14282.8
281.18866	18769.4
281.19312	16278.8
281.1976	9666.8
281.20206	3709.8
281.20654	2116.6
281.211	7841.3
281.21548	28051.3
281.21994	52218.7
281.22443	75070.1
281.22888	64964.7
281.23337	38819.5
281.23782	14858.7
281.24231	2851.6
283.19336	1927.9
283.19788	3398.0
283.20239	5158.7
283.20691	7341.3
283.21143	7655.6
283.21594	4831.3
283.22046	3108.6
283.22501	6609.1
283.22955	22979.6
283.23407	50140.9
283.23859	79814.9
283.2431	84267.6
283.24762	55591.9
283.25214	27551.3
283.25665	7153.2
283.26117	1726.7
285.21042	2247.4
285.215	3209.7
285.21957	3565.3
285.22412	3339.8
285.2287	2656.1
285.2424	1851.3
285.24698	5737.0
285.25153	10491.7
285.2561	14386.6
285.26068	11201.1
285.26523	6047.3
285.26981	2316.9
285.84174	1697.2
285.84634	3178.1
285.85092	3969.7
285.8555	3518.3
285.86008	2144.8
287.19376	2783.6
287.19836	5009.9
287.20297	6290.1
287.20758	5731.6
287.21222	2874.4
287.21683	1410.5
287.22144	3679.2
287.22604	11084.1
287.23068	19017.6
287.23529	25670.2
287.2399	20815.7
287.24451	11822.4
287.24915	3445.1
289.16986	2505.3
289.1745	4507.0
289.17917	5917.1
289.18384	5679.4
289.18851	3830.1
289.19318	1663.8
289.22128	1855.4
289.22595	3174.6
289.23062	4892.1
289.23529	16629.2
289.23996	58968.3
289.2446	125255.0
289.24927	196571.6
289.25394	203247.2
289.25861	133439.3
289.26328	66139.5
289.26794	17956.0
289.27261	4038.5
289.27728	2046.3
291.18527	2477.1
291.18997	4706.5
291.19467	6098.9
291.1994	5675.3
291.2041	3770.2
291.20883	1648.1
293.20938	1466.6
293.21414	6016.8
293.2189	13953.6
293.22366	22634.3
293.22842	25081.1
293.23318	16861.7
293.23795	8113.6
293.24271	1241.3
295.17886	1953.1
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295.18851	3818.6
295.1933	3050.2
295.19812	1607.3
295.22244	2351.5
295.22723	8633.5
295.23206	27530.0
295.23685	47575.8
295.24167	61300.9
295.24649	46211.2
295.25128	26009.7
295.2561	7183.3
295.26093	945.1
297.20895	2762.5
297.21381	5168.9
297.21866	7169.3
297.22354	9490.6
297.22839	5979.3
297.23325	2364.7
297.2381	1264.3
297.24298	4389.5
297.24783	11421.3
297.25269	19032.0
297.25754	21522.8
297.26239	14290.1
297.26727	6782.9
297.27213	1136.2
299.18643	1546.3
299.19135	4134.6
299.19626	7123.0
299.20114	11396.6
299.20605	8055.9
299.21097	3774.3
299.21588	1542.8
299.22079	3824.9
299.22568	11885.2
299.23059	20378.1
299.2355	27273.0
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299.24533	12334.1
299.25024	3515.2
301.2085	1768.1
301.21344	3324.2
301.21841	4259.1
301.22336	3953.5
301.22833	52.4
301.23276	1004.1
301.2377	6586.3
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301.24762	27002.4
301.25259	30324.3
301.25754	20713.2
301.26251	10520.8
301.26746	2417.1
305.2084	2554.0
305.21344	8715.4
305.21851	14708.7
305.22357	19207.4
305.22861	15526.8
305.23367	9097.2
305.23874	2680.6
307.19489	2769.4
307.20001	3008.9
307.20511	3837.3
307.21021	4276.0
307.2153	1557.1
307.22073	1246.7
307.22586	5108.0
307.23096	16260.2
307.23605	28067.0
307.24118	35427.1
307.24628	25989.4
307.25137	14271.1
307.2565	3566.4
307.2616	157.1
309.0932	1047.2
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309.10349	14566.8
309.10864	34861.4
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309.11896	65477.5
309.12411	45665.4
309.12927	24149.6
309.13443	6258.5
309.13956	399.4
309.19568	1777.3
309.20084	3007.0
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309.21115	3020.6
309.21631	2031.5
309.24725	2768.8
309.25241	4153.5
309.25757	4565.6
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309.26788	2185.7
311.21609	1002.5
311.22131	3061.9
311.2265	8820.5
311.23172	15008.5
311.23694	18669.2
311.24213	14035.4
311.24734	8027.5
311.25256	2528.8
313.20383	1563.2
313.20908	3786.0
313.21432	6260.5
313.21957	6596.1
313.22485	4076.3
313.2301	2876.5
313.23499	7197.6
313.24026	22333.5
313.24551	39187.5
313.25076	52522.2
313.25601	42272.4
313.26129	24709.5
313.26654	8288.1
313.27179	1512.0
317.19403	2382.0
317.19937	8981.9
317.20474	16062.1
317.21008	21319.7
317.21545	16923.5
317.22079	10056.7
317.22617	3667.2
317.23154	1447.1
319.22314	2515.2
319.22855	6713.4
319.23398	11767.6
319.23938	14903.5
319.24478	11595.3
319.25018	4797.7
319.25562	1880.8
323.2135	1534.8
323.21899	4554.3
323.22452	10450.8
323.23001	16799.3
323.23553	19555.0
323.24106	13996.3
323.24655	7595.0
323.25208	1842.9
325.20062	1796.0
325.20621	5276.4
325.21176	12194.7
325.21732	11776.7
325.22287	7758.9
325.22842	4400.2
325.2337	7831.2
325.23926	25199.8
325.24484	46121.0
325.2504	64365.4
325.25595	54434.8
325.26151	32033.3
325.26709	11269.5
325.27264	1727.7
329.23029	1466.4
329.23596	4046.2
329.24161	6585.7
329.24728	7121.7
329.25296	5313.3
329.25861	2659.5
331.21609	1653.6
331.2218	3909.4
331.22754	5027.4
331.23325	3977.5
331.23895	1921.5
331.24466	1290.7
331.2504	3246.4
331.2561	6373.8
331.26181	11079.5
331.26755	7086.0
331.27325	4362.9
331.27896	1862.0
333.19107	1568.9
333.19684	3315.8
333.20261	4460.1
333.20837	4199.5
333.21414	2897.0
333.21991	1486.6
333.24298	1592.0
333.24875	2872.5
333.25452	3569.1
333.26028	3116.1
333.26608	1820.2
335.20129	2369.6
335.20709	9876.4
335.21292	19592.9
335.21875	29435.7
335.22455	27577.8
335.23038	17130.4
335.23621	7622.9
335.242	1798.4
337.22574	2019.9
337.2316	5245.3
337.23749	15253.4
337.24335	31160.4
337.24924	48314.1
337.2551	50117.2
337.26096	32756.0
337.26685	15854.9
337.27271	3255.0
337.27859	28.9
341.22861	2045.5
341.23459	7004.4
341.24057	12223.9
341.24655	15063.6
341.25253	10701.1
341.25851	5541.6
341.26447	812.5
343.20352	1149.9
343.20956	3408.9
343.21558	9169.6
343.22162	15274.7
343.22763	15371.7
343.23367	9666.4
343.23969	4084.0
343.24573	2792.3
343.25177	7858.6
343.25778	13537.6
343.26382	16885.2
343.26984	12253.8
343.27588	6204.9
343.28192	1810.1
345.23819	2053.8
345.24429	4794.2
345.25037	9845.5
345.25644	12726.8
345.26254	6821.5
345.26862	3683.1
345.27469	1152.7
349.21985	1956.9
349.22604	4549.4
349.23221	6850.9
349.2384	7314.0
349.2446	5615.7
349.25079	2970.9
349.25699	909.3
355.23813	2047.4
355.24448	8034.9
355.25082	22803.3
355.25717	39055.1
355.26352	49348.5
355.26987	37245.3
355.27621	21307.6
355.28256	6279.5
355.28891	1029.2
359.24484	2366.5
359.25128	4343.9
359.25775	5029.7
359.26419	3938.8
359.27066	2014.8
361.21432	1827.2
361.22083	7634.0
361.22736	15425.7
361.23386	23406.4
361.24036	24471.0
361.24689	17329.0
361.25339	9817.3
361.25989	3409.4
361.26642	1220.2
363.19617	1621.7
363.20273	2786.5
363.20929	3323.3
363.21585	3373.7
363.22241	3440.1
363.24194	2325.1
363.2485	10718.6
363.25507	25926.4
363.26163	42636.2
363.26822	49258.7
363.27478	35378.9
363.28134	19664.5
363.2879	6125.1
363.29446	1046.0
367.23981	1052.0
367.24649	3141.7
367.25314	5771.8
367.25983	7060.5
367.26651	6015.0
367.27316	3507.7
367.27985	1318.3
373.25851	2507.3
373.26535	5192.5
373.27219	6940.9
373.27902	6489.3
373.28586	4242.2
373.29269	1828.3
377.24933	1430.3
377.25629	3432.0
377.26321	5322.9
377.27017	5769.8
377.27713	4363.2
377.28406	2137.1
379.23727	1563.3
379.24426	6321.6
379.25128	11806.9
379.25827	16852.6
379.26529	14568.0
379.27228	8418.0
379.2793	2643.0
381.24191	2135.6
381.24896	5173.1
381.25604	16711.4
381.26309	51006.4
381.27014	90935.5
381.27722	124506.5
381.28427	103417.2
381.29132	61522.6
381.2984	22197.0
381.30545	4186.9
381.3125	114.9
385.26044	2080.3
385.26758	3880.1
385.27475	4674.8
385.28192	3778.9
385.28909	1927.2
397.24338	2438.4
397.25089	7869.9
397.25839	23801.0
397.2659	41086.3
397.27341	53788.3
397.28091	41701.6
397.28842	23879.7
397.29593	6834.3
397.30344	278.5
399.24808	2857.3
399.25565	6657.3
399.26321	18668.2
399.27078	57092.0
399.27835	112254.1
399.28592	169961.8
399.29349	164558.7
399.30103	103859.7
399.30859	47182.4
399.31616	10326.1
399.32373	1323.0
415.25	2217.7
415.25803	7530.8
415.26605	23308.5
415.27408	42025.2
415.2821	58457.0
415.29013	49791.5
415.29816	29853.6
415.30618	11259.8
415.31421	2052.0
417.23135	674.6
417.23944	3231.3
417.24753	4003.8
417.25558	8929.2
417.26367	14515.9
417.27176	36349.4
417.27985	109350.5
417.28793	212801.2
417.29602	319509.4
417.30411	306434.2
417.31216	192748.0
417.32025	86783.7
417.32834	19284.5
417.33643	2263.6
423.32413	2314.9
423.3324	4105.5
423.34067	4998.9
423.34891	4231.2
423.35718	2392.2
433.25125	1689.7
433.2598	3821.1
433.26834	10463.0
433.27692	29835.8
433.28546	51356.7
433.29401	67125.6
433.30255	52300.0
433.31113	30276.9
433.31967	8808.5
433.32822	1101.1
435.27591	1849.7
435.28452	6518.0
435.29312	19514.7
435.30173	34013.0
435.31033	44919.7
435.31894	35365.0
435.32758	20444.3
435.33618	6101.2
435.34479	351.4
451.23392	335.5
451.24301	5127.1
451.25211	4027.5
451.26318	5420.1
451.27228	11488.4
451.28137	34125.2
451.29044	71970.6
451.29953	112729.7
451.30862	117480.1
451.31772	76504.8
451.32681	36684.7
451.33591	7703.1
451.345	61.0
463.28549	2087.8
463.29495	3516.7
463.30441	3871.5
463.31387	2912.3
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543.28406	1330.9
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543.35608	6254.5
543.3681	785.1
552.89545	1441.2
552.90778	3023.8
552.9201	3966.6
552.93243	3566.3
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561.29858	1337.8
561.31122	5720.4
561.32379	11104.3
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561.349	14304.4
561.36163	8550.4
561.37427	3213.6
561.38684	1236.6
579.31091	2558.0
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579.36377	13126.7
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579.39026	2185.8
597.3175	1780.3
597.3313	7588.0
597.34515	12963.4
597.35901	15859.9
597.37286	11048.3
597.38672	5295.7
END IONS

BEGIN IONS
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SCANS=1769
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ZE
PEPMASS=597.377741
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
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561.35901	23632.5
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597.37878	373891.2
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZF
SCANS=1771
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-002b-1961220000-4f9a510b4a5b9e903735
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561.3584	40834.1
579.36829	319102.3
597.37933	808696.4
616.96472	16953.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ZG
PEPMASS=602.513872
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 223.2296; buddy atomic difference: 15C, 29H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZG
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MS2_EXPLAINED_INTENSITY=N/A
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137.09595	5492.3
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255.21065	9843.8
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269.22592	9520.8
281.22665	7293.2
283.24127	4918.4
295.242	17098.3
307.24197	3226.9
321.25677	2421.6
325.25314	2403.4
335.27802	2646.2
363.30505	6905.2
365.27664	2399.7
431.36713	3953.7
471.39731	2622.4
489.41	31228.5
506.43408	8838.8
521.43677	4412.4
536.87488	2652.9
END IONS

BEGIN IONS
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZH
SCANS=1773
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81.07071	2832.0
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98.7528	1906.4
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107.08553	2565.4
112.08718	4891.7
117.06985	2940.3
119.08574	3500.4
120.19151	2345.8
121.06498	4765.0
121.10135	4949.5
124.57877	2170.9
128.14005	2107.1
131.08556	3399.2
131.93916	1932.1
133.10077	5531.5
135.11719	2176.5
143.0726	4161.2
144.08081	262733.7
145.10095	4216.4
147.11699	2630.0
149.1324	2953.9
157.10109	4369.1
159.11688	4132.9
161.10719	42668.4
161.13213	3607.6
173.13266	2318.6
175.14804	7852.4
186.09155	7026.9
187.14868	2556.1
197.13176	2352.1
199.14778	3001.2
201.16367	6469.3
213.16447	3637.7
225.16547	2513.8
283.24213	12983.3
307.242	7637.0
325.25296	13402.3
337.51321	2382.6
485.35272	78447.3
503.3638	5036.1
521.52856	2388.8
556.79333	2302.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ZI
PEPMASS=603.47583
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 224.1915; sirius atomic difference: 18C, 24H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ZI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZI
SCANS=1774
ADDUCT=[M+H]+
EXACTMASS=602.46853008
FORMULA=N/A
SPLASH=splash10-0v4j-1952200000-0d8be40a20dad67d7944
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FILENAME=C23_library_final.mzXML
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
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END IONS

BEGIN IONS
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PEPMASS=613.463684
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 234.1794) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ZM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZM
SCANS=1778
ADDUCT=[M+H]+
EXACTMASS=612.45638408
FORMULA=N/A
SPLASH=splash10-00di-1974310000-21c1ab3ee23925fad622
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ZN
PEPMASS=613.482365
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 234.1981; sirius atomic difference: 14C, 28H, 1O; buddy atomic difference: 16C, 26H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ZN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZN
SCANS=1779
ADDUCT=[M+H]+
EXACTMASS=612.47506531365
FORMULA=N/A
SPLASH=splash10-03ea-5951010000-23c7493ec60324d2a951
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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175.14427	3029.7
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175.14647	28104.4
175.14757	43365.2
175.14867	42436.8
175.14977	27208.6
175.15086	13019.2
175.15196	3798.5
175.15306	1078.5
177.12344	343.3
177.12456	2773.4
177.12567	6481.7
177.1268	10433.6
177.12791	11304.2
177.12903	7850.2
177.13016	4280.9
177.13127	1266.6
177.15904	1110.2
177.16017	7719.5
177.16129	28233.7
177.1624	51729.0
177.16353	71794.5
177.16464	60068.2
177.16576	36179.6
177.16687	14334.5
177.168	4615.3
177.16911	2059.2
177.17023	1375.1
177.17152	2501.6
179.17601	940.0
179.17714	2604.1
179.17828	6498.5
179.17941	8618.6
179.18056	6746.3
179.18169	3721.6
179.18283	1443.5
179.18398	530.9
179.38892	843.5
179.39006	1477.2
179.3912	1839.7
179.39233	1648.7
179.39348	997.8
181.15686	1103.5
181.158	1861.0
181.15916	2147.9
181.16032	1745.8
181.16148	953.4
183.11185	121.9
183.11304	1443.4
183.11421	6051.3
183.11539	12176.8
183.11656	18005.4
183.11774	16614.5
183.11891	10481.1
183.12009	4711.4
183.12126	1369.7
183.12244	1122.3
184.07127	932.5
184.07246	1637.0
184.07365	1956.0
184.07483	1697.5
184.07602	1047.3
185.11331	704.1
185.1145	1839.0
185.11569	3300.4
185.11688	4271.9
185.11809	4136.1
185.11928	3012.9
185.12047	1596.4
185.12167	572.4
185.12859	2396.4
185.12979	9500.4
185.13098	17720.1
185.13217	24835.4
185.13338	21189.2
185.13457	12843.2
185.13576	5248.2
185.13696	1370.0
185.13815	69.8
187.10748	809.0
187.1087	1619.2
187.10991	4405.3
187.11113	7375.9
187.11235	7499.2
187.11356	4869.4
187.11478	1569.2
187.11598	429.4
187.14366	877.9
187.14488	4886.9
187.14609	11431.5
187.14731	18407.1
187.14851	19503.6
187.14973	12937.6
187.15094	6407.9
187.15216	1838.5
187.15338	519.3
189.12297	487.8
189.12421	1539.9
189.12543	4173.9
189.12666	6908.4
189.1279	7598.6
189.12914	5138.1
189.13037	2133.5
189.13161	788.1
189.15877	107.7
189.15999	2429.2
189.16122	8676.8
189.16246	15741.8
189.1637	21516.0
189.16493	17567.0
189.16617	10388.8
189.1674	3643.0
189.16864	789.6
191.10475	1231.8
191.10602	2193.2
191.10727	2452.0
191.10852	1848.8
191.10977	902.9
191.13985	1199.1
191.1411	2350.5
191.14235	3287.6
191.1436	3392.3
191.14487	2579.3
191.14612	1406.8
191.14737	542.7
191.1748	965.7
191.17607	4663.8
191.17732	10753.5
191.17857	17251.9
191.17982	18080.2
191.18108	11833.3
191.18233	5807.0
191.18359	1470.5
191.18484	272.6
195.11261	611.2
195.11391	3728.3
195.1152	7280.1
195.1165	10457.9
195.11778	9051.9
195.11908	5518.9
195.12038	2298.0
195.12166	601.5
195.17209	1026.5
195.17339	1757.3
195.17468	1980.6
195.17596	1530.7
195.17726	749.7
197.1134	749.1
197.11472	1398.8
197.11603	1865.2
197.11734	1896.8
197.11865	1474.2
197.11996	825.4
197.12784	155.9
197.12915	2779.7
197.13046	6618.0
197.13177	10819.6
197.13309	11266.2
197.1344	7398.5
197.13571	3596.6
197.13702	936.4
199.12912	634.5
199.13046	1893.9
199.13179	3438.7
199.13312	4195.0
199.13446	3594.7
199.13579	2121.3
199.13712	788.5
199.14378	291.0
199.14511	2872.9
199.14645	6193.5
199.14778	9705.7
199.14911	9178.9
199.15045	5772.1
199.15178	2655.5
199.15312	659.4
201.12315	856.2
201.12451	2325.0
201.12585	5382.2
201.12721	7178.9
201.12857	5418.7
201.12991	2925.1
201.13127	1117.1
201.15916	1673.5
201.16051	7036.6
201.16187	12816.3
201.16322	17477.5
201.16457	14570.8
201.16592	8905.3
201.16728	3742.9
201.16862	1089.7
203.17467	1064.2
203.17604	4541.0
203.17741	9922.0
203.17879	15647.0
203.18016	15610.5
203.18153	9898.2
203.18291	4593.1
203.1843	1119.8
205.18961	468.4
205.19099	1538.5
205.1924	5039.9
205.19379	8371.2
205.19518	10110.6
205.19658	7429.7
205.19797	4061.4
205.19936	903.4
207.11292	892.7
207.11433	1847.4
207.11574	2728.8
207.11716	2928.4
207.11858	2268.4
207.11998	1173.0
209.12793	1058.8
209.12936	3108.3
209.1308	5975.9
209.13223	8490.0
209.13367	7299.7
209.1351	4313.7
209.13654	1669.9
209.13797	604.9
211.10847	824.0
211.10992	1593.3
211.11139	2066.5
211.11284	1855.3
211.11429	1091.6
211.14339	854.9
211.14485	2162.4
211.1463	5059.9
211.14775	8047.2
211.14922	7140.4
211.15067	4005.5
211.15213	1138.0
213.12318	632.1
213.12466	1759.6
213.12613	3125.4
213.12761	3833.8
213.12909	3408.0
213.13055	2213.1
213.13203	1022.0
213.1586	997.2
213.16008	2045.1
213.16156	4669.4
213.16302	7279.1
213.16451	7090.1
213.16599	3299.7
213.16747	1547.7
213.16893	450.0
215.13995	797.8
215.14145	1904.3
215.14294	2944.9
215.14444	3114.9
215.14594	2281.2
215.14743	1084.4
215.17264	284.1
215.17413	1625.8
215.17563	7773.4
215.17712	16693.3
215.17862	26144.2
215.18011	25694.6
215.18163	16250.4
215.18312	7561.5
215.18462	2005.7
215.18611	388.3
217.11868	1080.9
217.12019	2012.2
217.12172	2540.4
217.12323	2272.6
217.12476	1393.5
217.18829	549.8
217.1898	3829.4
217.19133	15581.6
217.19284	31003.9
217.19437	46612.9
217.19588	43756.3
217.19739	27555.8
217.19891	12663.7
217.20042	3731.6
217.20195	1248.1
219.13406	807.6
219.1356	1648.6
219.13715	2152.3
219.13867	1936.4
219.14021	1191.2
219.20467	218.9
219.20621	2720.0
219.20775	8261.7
219.20929	14239.5
219.21083	17143.4
219.21236	12213.4
219.2139	6598.3
219.21544	1834.4
219.21698	375.1
223.14397	712.3
223.14555	2017.3
223.14713	3398.6
223.14871	3820.5
223.1503	2949.5
223.15187	1501.7
223.15346	429.7
225.16068	999.5
225.16228	2096.3
225.16388	2827.5
225.16548	2589.5
225.16708	1563.7
225.16869	530.3
227.13826	711.4
227.13988	1747.5
227.14151	2722.6
227.14313	2975.3
227.14474	2302.0
227.14638	1192.6
227.17398	1097.7
227.1756	3355.4
227.17723	7083.2
227.17885	11032.4
227.18048	11317.3
227.1821	7462.5
227.18373	3754.6
227.18535	1032.4
229.18951	1647.9
229.19116	7402.5
229.19281	14261.9
229.19446	20734.5
229.19609	18315.6
229.19774	11183.8
229.19939	4670.2
229.20103	1216.9
231.16908	507.8
231.17075	1687.9
231.17242	3237.9
231.17409	4152.9
231.17575	3758.5
231.17741	2391.3
231.17909	1039.5
231.20372	61.5
231.2054	2773.5
231.20706	10590.1
231.20872	18952.1
231.21039	25157.3
231.21207	19765.6
231.21373	11570.9
231.21539	4111.4
231.21707	1416.0
231.21873	652.6
233.12859	679.3
233.13026	1623.4
233.13196	2317.5
233.13365	2240.3
233.13533	1468.8
233.13702	613.8
233.18431	664.6
233.18599	1907.3
233.18768	4795.9
233.18938	7288.8
233.19106	6803.2
233.19275	4154.5
233.19444	1637.9
233.19612	574.5
233.21964	239.6
233.22133	2976.7
233.22301	10457.6
233.2247	18306.5
233.22639	23725.1
233.22809	18148.9
233.22977	10442.9
233.23146	3289.2
233.23315	856.8
235.14558	932.2
235.14729	1727.0
235.149	2073.5
235.15071	1707.1
235.15242	898.1
239.17294	658.9
239.1747	1667.0
239.17645	4070.2
239.17821	6850.4
239.17996	7729.8
239.18172	5267.9
239.18347	2215.2
239.18523	835.4
241.18709	92.5
241.18886	3819.4
241.19064	16333.4
241.19241	33026.7
241.19418	50208.8
241.19597	47910.9
241.19774	30401.1
241.19952	14320.2
241.20129	4292.0
241.20308	1154.0
243.20189	485.2
243.20369	2867.0
243.20549	13352.6
243.20728	35522.8
243.20908	59252.2
243.21088	70240.9
243.21268	50722.6
243.21448	28263.3
243.21628	9217.5
243.21808	2919.6
243.21988	1473.4
243.22168	1200.0
245.14934	957.5
245.15117	1530.3
245.15298	1830.4
245.1548	1669.0
245.15663	1122.4
245.18394	628.7
245.18576	3727.2
245.18758	7514.8
245.18941	11184.9
245.19122	10195.8
245.19304	6296.9
245.19487	2674.7
245.19669	863.8
245.21834	405.6
245.22015	2224.4
245.22198	9558.1
245.2238	19265.0
245.22562	28854.6
245.22745	26520.6
245.22926	16362.2
245.23108	7045.9
245.23291	1791.6
245.23473	538.9
247.19931	706.4
247.20116	2084.2
247.20299	5418.7
247.20483	8364.4
247.20668	8005.7
247.20853	4925.2
247.21037	2102.4
247.2122	697.0
247.23618	700.2
247.23802	1980.5
247.23987	4444.1
247.24171	6614.1
247.24356	4073.5
247.24539	2464.1
247.24724	911.1
249.21536	521.1
249.21722	1420.4
249.2191	2426.6
249.22096	2904.7
249.22282	2500.0
249.2247	1488.7
249.22656	525.1
249.25456	1029.8
249.25642	1864.1
249.25829	2239.0
249.26016	1924.5
249.26202	1199.3
251.17499	754.3
251.17686	1629.9
251.17876	2357.2
251.18065	2435.7
251.18254	1800.2
251.18442	888.1
253.15398	1151.4
253.1559	2054.8
253.15781	2567.3
253.15971	2286.7
253.16162	1371.0
253.188	873.4
253.18991	4334.8
253.19183	9156.3
253.19374	14418.3
253.19565	14760.6
253.19756	9749.0
253.19946	4970.6
253.20139	1420.7
255.20432	1244.7
255.20625	5945.7
255.20819	11050.2
255.21011	15160.4
255.21205	11966.8
255.21399	6803.9
255.21591	2100.0
255.21785	272.6
257.1828	571.8
257.18475	1646.2
257.18671	3920.6
257.18866	6453.5
257.19061	6583.7
257.19257	3159.5
257.19455	1426.5
257.21997	974.3
257.22192	2824.9
257.22388	5690.6
257.22583	8270.0
257.22778	7007.0
257.22977	4000.6
257.23172	1518.4
257.23367	523.8
259.19757	1559.0
259.19952	9146.7
259.20151	28611.3
259.20349	49085.1
259.20547	62689.1
259.20746	48027.3
259.20944	28011.2
259.21143	9456.9
259.21338	2539.2
259.21536	521.7
259.23538	596.0
259.23737	1543.9
259.23935	2922.5
259.2413	3928.9
259.24329	3781.7
259.24527	2573.4
259.24725	1168.0
261.15839	1148.6
261.1604	2037.9
261.16238	2477.0
261.1644	2175.9
261.16641	1334.2
261.21219	1224.2
261.2142	7379.3
261.21619	29820.7
261.2182	61006.9
261.22018	93108.8
261.2222	89847.1
261.22421	57499.7
261.2262	27302.1
261.22821	8729.2
261.23022	3568.4
261.23221	2314.3
261.23422	614.7
263.23044	1027.1
263.23248	3319.0
263.2345	6309.4
263.23654	8912.1
263.23856	7296.7
263.24057	4058.9
263.24261	1091.8
265.15311	980.3
265.15515	2366.8
265.15723	3615.9
265.15927	3808.5
265.16132	2764.7
265.16336	1297.1
265.18793	410.4
265.18997	1460.1
265.19202	3058.7
265.19409	4250.0
265.19614	5427.1
265.19818	2830.6
265.20023	1293.4
267.20233	350.7
267.20438	2362.1
267.20645	6942.3
267.20853	11837.8
267.2106	14753.0
267.21268	11164.6
267.21475	6429.8
267.21683	2144.8
267.2189	886.1
269.21927	1218.4
269.22134	3423.4
269.22345	6454.7
269.22552	9150.6
269.22763	7865.7
269.22974	4750.2
269.23181	1581.2
269.23392	526.8
271.16354	538.6
271.16568	1512.5
271.16779	2482.9
271.16989	2724.8
271.17203	2017.3
271.17413	922.3
271.19955	1024.2
271.20166	2339.4
271.2038	3590.9
271.2059	3905.4
271.20804	3030.2
271.21014	1586.1
271.21228	439.8
271.23557	1377.7
271.2377	3347.8
271.23981	6038.0
271.24191	7661.9
271.24405	5699.5
271.24615	2411.0
271.24829	890.5
273.21463	1348.1
273.21677	4191.2
273.21893	7550.1
273.22107	10348.1
273.22321	8860.8
273.22534	5420.4
273.22748	2218.1
273.22964	737.2
273.25107	903.5
273.2532	2507.8
273.25534	5232.5
273.25748	7703.5
273.25961	6525.7
273.26178	3741.5
273.26392	1217.9
275.23062	712.5
275.23279	1691.3
275.23495	2682.8
275.23712	3015.5
275.23929	2383.1
275.24146	1209.8
279.16852	1009.1
279.17072	2131.4
279.17294	3028.5
279.17514	3116.3
279.17737	2322.0
279.17957	1176.5
279.20392	1053.4
279.20612	2860.0
279.20834	5877.5
279.21057	8632.4
279.21277	7381.0
279.215	4244.1
279.21719	1626.3
279.21942	623.1
279.8223	760.9
279.82452	1428.4
279.82675	1942.3
279.82898	2001.5
279.83118	1563.9
279.8334	875.9
281.21872	1700.6
281.22095	6940.9
281.22321	12192.2
281.22543	15973.0
281.22766	12334.0
281.22989	7099.8
281.23215	2261.9
281.23438	388.8
283.1644	1120.5
283.16666	1906.9
283.16891	2216.6
283.17117	1829.8
283.17343	1035.0
283.20056	962.8
283.20282	1776.2
283.20508	2062.8
283.20734	1636.2
283.20959	857.3
283.23447	883.1
283.23672	3975.2
283.23898	7842.0
283.24124	11407.6
283.2435	10100.7
283.24579	6010.4
283.24805	2217.0
283.25031	953.5
285.21347	1159.2
285.21576	6016.4
285.21805	11648.3
285.22034	16653.6
285.22263	14147.2
285.22491	8500.6
285.22717	3292.9
285.22946	1017.6
285.25055	656.1
285.25284	1491.1
285.25513	2193.2
285.25742	2245.3
285.2597	1581.3
285.26199	680.2
287.23053	1264.8
287.23282	3246.7
287.23514	5808.7
287.23746	6960.0
287.23975	4792.3
287.24207	2030.5
287.24438	700.8
287.26746	1401.6
287.26978	2942.8
287.27209	4175.8
287.27438	4232.4
287.2767	3115.5
287.27902	1635.0
287.28134	594.9
289.28485	1273.3
289.28717	2262.6
289.28952	2608.2
289.29184	2058.2
289.29419	1063.2
293.18613	1288.9
293.18851	2197.3
293.19089	2555.6
293.19327	2139.2
293.19565	1290.8
293.21948	1425.4
293.22186	5189.8
293.22424	9003.4
293.22662	10815.2
293.229	7577.9
293.23138	3883.0
293.23376	914.0
295.23505	1375.0
295.23746	4302.4
295.23984	7391.4
295.24225	8358.9
295.24466	5626.5
295.24707	2749.9
295.24948	778.8
297.17908	1043.2
297.18149	2055.5
297.18393	2651.9
297.18634	2376.6
297.18878	1463.2
297.19122	550.4
297.21307	801.4
297.21552	2263.3
297.21796	5144.9
297.22037	7199.9
297.22281	5739.5
297.22525	2510.9
297.22766	958.9
297.24954	543.2
297.25198	1516.0
297.25439	3065.1
297.25684	4084.3
297.25928	3760.7
297.26169	2371.0
297.26413	914.9
299.22797	496.4
299.23041	2852.5
299.23288	6769.1
299.23532	11022.9
299.23779	11556.2
299.24023	7521.9
299.24271	3651.6
299.24515	1037.9
299.26755	1209.9
299.27002	2484.9
299.27246	3526.8
299.2749	3559.1
299.27737	2544.0
299.27982	1195.4
301.28137	521.0
301.28384	1723.0
301.28635	3371.7
301.28882	4375.5
301.29129	3943.7
301.29376	2436.5
301.29626	974.0
307.23422	880.7
307.23676	3240.9
307.23932	6288.9
307.24188	8932.4
307.24442	7647.2
307.24698	4559.8
307.24954	1720.6
307.25208	676.2
309.24915	840.5
309.25171	3212.2
309.2543	6263.2
309.25687	8895.4
309.25946	7391.4
309.26202	4250.5
309.26462	1413.1
311.1954	1144.5
311.19803	1813.7
311.20062	1949.4
311.20322	1467.7
311.20584	745.3
311.22665	433.4
311.22925	2795.6
311.23187	7091.4
311.23447	11918.0
311.23706	13661.2
311.23969	9291.9
311.24228	4845.3
311.2449	924.0
311.25272	2604.3
311.25531	3148.2
311.2579	2928.7
311.26053	1891.6
311.26312	691.4
311.26834	1164.8
311.27094	2455.9
311.27353	3046.0
311.27615	2496.3
311.27875	1378.9
313.24423	657.2
313.24686	3458.8
313.24951	7016.0
313.25214	10427.3
313.25476	9267.1
313.25739	5478.8
313.26001	2014.2
313.26263	905.4
315.29749	1135.4
315.30014	2607.0
315.3028	4017.2
315.30545	6464.1
315.30811	3388.4
315.31076	1768.1
315.31342	553.1
317.24225	1436.8
317.24493	2359.4
317.24759	2623.8
317.25027	2011.2
317.25296	980.0
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321.2189	1943.2
321.22165	2123.9
321.22437	1572.1
321.22711	721.8
321.24896	885.1
321.25168	2021.8
321.25443	4660.4
321.25714	7287.4
321.25989	6595.4
321.2626	3774.7
321.26535	1380.0
323.22983	903.9
323.2326	1807.9
323.23535	2584.6
323.2381	2801.9
323.24088	2387.3
323.24362	1630.3
323.24637	881.0
323.26843	1165.2
323.27118	2128.3
323.27393	2513.5
323.2767	2022.8
323.27945	1062.3
325.24301	884.7
325.24579	2251.2
325.24857	5016.0
325.25134	7329.3
325.25415	6326.8
325.25693	3779.1
325.2597	1368.3
327.25821	583.4
327.26102	1527.9
327.26382	2937.1
327.26663	3935.0
327.26944	3754.5
327.27225	2513.3
327.27505	1100.5
327.29471	710.5
327.29752	2064.0
327.30032	5379.0
327.30313	8098.2
327.30594	7747.2
327.30875	4759.9
327.31155	1869.2
327.31436	633.9
329.28082	1270.7
329.28366	1782.9
329.2865	1889.2
329.28934	1475.4
329.29218	791.7
329.31201	1130.7
329.31485	2696.6
329.31769	6142.0
329.32053	7957.5
329.32336	6277.3
329.3262	2701.7
329.32901	1066.6
333.2327	717.7
333.2356	1846.5
333.23846	3226.5
333.24136	3940.2
333.24423	3343.8
333.24713	1838.0
333.25	596.8
335.24591	677.8
335.24884	6518.9
335.25174	18202.1
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335.25757	35165.0
335.26047	24817.9
335.2634	13419.1
335.2663	4988.6
335.26923	2680.0
335.27213	2046.3
335.27502	1387.2
337.26138	376.2
337.26431	2980.3
337.26724	9947.0
337.2702	17233.2
337.27313	21667.5
337.27606	16078.6
337.27899	8913.8
337.28195	2909.7
337.28488	1286.2
339.2597	736.3
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339.26562	3229.5
339.26859	3770.6
339.27155	3134.5
339.27454	1785.5
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339.29825	707.9
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339.30713	1804.3
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341.31702	2173.2
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341.323	2252.7
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343.34183	744.8
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345.26294	1264.0
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353.30927	754.2
353.31244	365.1
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353.31873	4076.4
353.32187	7031.9
353.32501	4100.0
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353.33133	903.9
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355.26077	2213.4
355.26395	2352.3
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355.27029	730.8
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357.30856	2408.5
357.31177	4854.0
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357.31818	5911.9
357.32138	2633.8
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359.32565	1963.6
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359.33533	1290.7
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363.2767	1434.2
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363.31284	1571.3
363.3161	652.0
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365.31815	3109.4
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365.32477	2015.1
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367.26328	2094.2
367.2666	1659.8
367.26996	823.2
367.33005	1406.9
367.33337	2188.0
367.33673	2293.6
367.34006	1667.0
367.34341	773.8
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370.06668	1663.0
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370.07343	1506.8
370.07681	797.3
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371.32257	2297.8
371.32599	4988.6
371.32938	7679.3
371.33276	6868.7
371.33615	3998.2
371.33954	1544.5
371.34296	584.1
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377.27808	2469.6
377.28156	6077.8
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377.28851	5325.9
377.29199	2436.2
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379.34067	1379.3
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381.28247	4716.6
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383.28546	1392.6
383.28903	2579.4
383.2926	3380.6
383.29614	3273.1
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383.30328	1284.9
383.32108	978.4
383.32462	1900.4
383.32819	2670.7
383.33176	2739.1
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383.33887	1042.2
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385.34378	2160.1
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389.3136	1630.2
389.31723	1944.0
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389.32452	915.1
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455.37717	1309.8
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473.332	3262.3
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479.41235	860.7
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479.4223	2650.5
479.42728	2604.2
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485.39752	545.8
485.40259	1756.4
485.40765	3487.6
485.41272	7217.6
485.41779	6615.4
485.42288	3876.9
485.42795	1844.8
485.43301	757.0
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487.34094	4361.5
487.34604	5133.9
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487.35623	1256.4
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493.44446	1815.6
493.44965	905.4
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503.40976	10456.0
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503.42047	41335.1
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503.44189	6680.9
503.44727	791.0
515.36017	666.5
515.36566	1569.5
515.37122	2322.3
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515.38232	1521.8
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515.39899	2216.2
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515.4101	6697.9
515.41565	4866.7
515.4212	2335.6
515.42676	944.4
521.40558	191.4
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521.41687	11069.7
521.42255	37172.3
521.42822	67297.8
521.43384	93294.4
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521.44513	47658.6
521.45081	18881.2
521.45642	5314.9
521.4621	1596.8
521.46771	905.0
529.40228	941.0
529.40808	3159.1
529.41388	9046.0
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529.42542	18804.5
529.43121	13972.2
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539.42792	643.0
539.43384	1859.7
539.43976	4519.5
539.44574	6996.7
539.45166	6682.1
539.45758	3219.9
539.46356	1510.8
571.46161	1414.0
571.46808	2140.5
571.47455	2513.1
571.48108	2290.1
571.48755	1581.6
571.49402	768.0
585.47656	1033.6
585.48328	2111.2
585.48999	2449.2
585.4967	1805.5
585.50342	775.8
595.43951	521.4
595.44641	2533.9
595.45331	9098.5
595.46021	20925.1
595.4671	33904.5
595.474	37598.1
595.4809	25776.0
595.48779	13466.1
595.49469	3645.8
595.50159	731.6
613.4447	721.6
613.4519	3394.3
613.45917	14149.3
613.46637	45250.9
613.47357	80069.4
613.48077	108162.5
613.48798	88136.4
613.49518	52526.8
613.50238	19323.8
613.50958	5555.5
613.51678	2244.4
613.52399	1916.2
613.53125	3919.7
613.53845	124.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ZO
PEPMASS=615.388367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 236.1041; sirius atomic difference: 13C, 16H, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ZO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZO
SCANS=1780
ADDUCT=[M+H]+
EXACTMASS=614.381066600044
FORMULA=N/A
SPLASH=splash10-0kmj-1981300000-9b9c4b4f2c7e3eefefd2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.01335	13462.0
54.87288	12001.1
55.41739	12083.6
56.66822	10716.9
61.74707	12020.7
65.30224	13850.2
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73.02892	15093.1
80.50166	13958.5
81.07059	50569.6
85.02892	55572.1
86.62876	12855.6
91.81666	20212.7
93.07069	38585.5
93.37347	13291.1
95.08607	203475.2
97.06505	18372.2
99.08106	21529.7
103.03899	21580.7
105.07027	30877.6
107.08592	99710.0
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111.08102	26045.4
113.02347	14695.3
113.09653	16139.2
119.08567	89039.1
121.10117	141167.7
123.11709	98802.3
125.08181	15398.9
131.03375	19828.2
131.08575	18529.6
133.10117	116285.7
135.11697	197272.5
137.13251	57422.8
139.11163	64623.3
141.01814	67042.2
145.10138	43062.5
147.1169	125490.7
149.13249	201251.6
151.14883	25840.9
157.10141	26094.1
159.02887	380540.0
159.11684	125121.4
161.13254	167277.7
163.11147	29374.8
163.14812	127518.2
165.12668	23751.3
171.11722	24274.1
173.13222	131797.6
175.14818	206892.7
177.03891	45397.4
177.12779	29666.2
177.16386	182455.6
185.13223	29913.4
187.14827	146312.4
189.16364	190998.4
191.14278	42806.2
191.17958	60067.3
193.15903	64906.0
195.17427	30614.3
197.13318	23754.0
199.1481	93212.5
201.16367	249237.6
203.1429	22180.0
203.17926	221073.3
205.15891	107221.3
207.17422	63014.9
211.149	25638.5
213.16374	93057.3
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225.16422	34156.4
227.1801	86352.1
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233.18976	93952.8
239.17873	35117.3
241.19519	48250.6
243.17397	31953.1
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245.19002	433440.4
247.20676	20688.6
253.19426	29231.7
255.21017	83135.6
257.19003	52964.4
259.20578	112198.3
265.19385	18631.8
267.21033	35596.4
269.19211	16136.1
269.22702	65972.5
271.20596	100677.1
273.22144	154462.7
279.20877	22254.4
281.22583	23323.5
283.20584	40986.1
283.242	33377.4
285.22098	168112.9
287.23892	23483.6
295.24319	46966.1
297.22223	30858.2
299.23856	99318.9
307.24161	21837.8
309.25653	25832.5
311.14774	27690.4
311.23822	27433.8
313.25262	114181.2
325.2511	18794.3
327.26715	36367.5
351.18027	20332.9
361.28897	38164.5
363.30508	43019.5
365.19669	40348.3
365.28299	15937.2
379.20993	16013.4
379.29892	33663.4
381.31479	89415.1
403.33603	89657.0
405.27887	15944.1
409.34622	64721.4
419.33261	49168.3
421.34641	754235.3
431.242	37625.6
439.35709	354366.9
523.21216	15692.3
561.36102	18765.6
579.36786	63728.3
597.37933	145748.8
639.68689	15896.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ZP
PEPMASS=619.420471
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 240.1362; sirius atomic difference: 13C, 20H, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ZP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZP
SCANS=1781
ADDUCT=[M+H]+
EXACTMASS=618.413171380135
FORMULA=N/A
SPLASH=splash10-053b-1951110000-7242a6cb34d65a874529
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05514	13587.4
57.03426	9960.5
57.07041	6435.2
59.0499	7606.9
61.02932	8270.8
61.5396	5984.8
62.20668	6145.9
64.00865	6468.1
67.05486	22085.1
67.83334	6096.6
69.03431	22222.5
69.07059	47605.2
71.01329	10722.1
71.04987	12345.1
71.08601	6979.8
72.73802	7269.4
73.02905	17617.9
74.31094	6285.6
79.05474	20609.5
81.03427	12883.5
81.07041	82329.3
82.69968	7131.1
83.04953	19468.8
83.08611	34193.7
85.02898	45507.6
85.06508	11017.9
85.71401	7497.5
91.05484	19995.1
91.81332	7387.9
91.81808	10243.7
93.0704	66049.7
95.04965	22907.7
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97.02887	17997.2
97.06496	19708.3
97.10137	26510.4
99.04447	13194.1
99.08077	12511.4
103.03934	25734.2
105.07029	54964.6
107.08578	122526.3
107.09249	10019.6
109.06498	20798.2
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111.04422	17913.7
111.08079	15519.3
111.11702	28438.1
113.06041	6638.7
115.03908	19247.6
117.05492	9070.4
117.06973	15259.4
119.08559	87533.5
121.065	20146.9
121.10126	134598.9
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149.13239	87347.6
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155.08482	14925.9
157.10083	86046.3
159.06516	8509.9
159.11659	156298.5
161.09599	32642.4
161.13252	120935.0
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165.12726	34195.4
169.10117	31742.3
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173.09619	11587.4
173.13243	123066.4
175.11205	40915.1
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177.16379	27085.7
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183.11664	60506.9
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187.14778	78312.4
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193.1226	25920.2
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197.11679	11900.5
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199.11137	8068.8
199.14827	75831.1
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203.14285	113882.4
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205.19464	34553.5
207.11839	10999.5
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213.16396	100056.0
215.14278	25329.3
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217.12393	17949.4
217.15997	61549.8
217.19495	214960.0
219.13782	61672.9
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221.13399	12669.7
221.15283	40288.3
223.14766	31897.4
223.16832	12772.5
225.1279	16026.9
225.1636	37872.7
227.17969	45860.8
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229.19499	31111.2
231.13799	11156.2
231.1743	23879.3
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233.19041	10660.8
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237.14703	22807.3
237.16441	31883.9
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241.15857	16201.4
241.19574	37899.0
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243.17421	50784.8
243.20996	24050.6
245.19028	21904.8
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255.21033	26823.9
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269.22653	21556.1
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275.20071	9557.9
277.19183	10026.7
278.59344	7614.3
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283.20688	17819.4
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289.21747	77095.2
291.20975	15576.3
293.22653	25899.5
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295.24255	25266.7
297.17117	11534.1
297.22116	16405.2
299.23724	8759.4
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305.22672	11305.6
307.20392	9078.6
307.23999	10331.1
309.22272	45424.1
311.23624	57927.9
313.21518	23205.9
313.25082	13855.3
315.18219	9324.1
315.23047	8860.7
319.24411	11869.7
321.22256	8327.7
321.25879	16080.5
323.23752	10334.4
325.21625	14570.8
325.25134	12887.7
327.23251	52999.3
329.2468	36454.5
337.25253	34024.9
339.26834	15927.0
341.24756	10450.5
353.24631	9745.1
355.26254	28062.0
357.28027	10434.6
363.30426	32308.6
365.2832	9749.2
373.27252	17208.3
381.31625	20567.2
403.33493	24306.6
405.31967	10557.0
407.33234	13214.0
408.09952	8100.0
409.34576	16185.1
411.41351	9699.8
421.34625	112372.8
431.33362	12993.7
433.34738	17934.4
439.35712	279437.6
443.33264	13175.4
445.34589	9122.0
449.34253	14401.2
451.35797	13062.7
457.36136	15304.6
463.3584	17653.0
467.35349	21740.9
469.36499	9443.8
471.32584	12289.1
479.35236	15927.4
481.3653	18082.7
487.3606	15188.6
493.36365	28815.0
499.36368	20033.4
505.36734	13120.0
507.35034	11969.9
511.36267	14596.8
517.36816	18145.1
523.37946	10830.7
525.35785	25345.6
529.36896	44758.5
535.38043	18213.7
543.37061	13037.4
547.37878	57057.8
553.38452	11691.9
565.38745	95783.7
583.39948	180913.9
601.40948	83650.8
619.41962	74588.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ZQ
PEPMASS=619.49218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 240.2079) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ZQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZQ
SCANS=1782
ADDUCT=[M+H]+
EXACTMASS=618.48488029
FORMULA=N/A
SPLASH=splash10-014i-1645339000-d016239bc6ac1bd4d1ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.02386	20.0
75.04459	19.0
79.05251	42.0
82.23512	28.0
83.08564	46.0
85.09924	24.0
90.04357	36.0
95.08387	54.0
97.06426	78.0
97.09913	44.0
99.04551	21.0
99.08186	57.0
99.11491	28.0
101.0707	48.0
106.06703	22.0
107.09151	38.0
108.08291	24.0
109.10202	51.0
111.08119	18.0
115.76987	24.0
119.08611	85.0
121.10213	43.0
123.0799	23.0
123.12311	53.0
124.00777	21.0
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125.09418	43.0
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130.09752	25.0
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133.10162	48.0
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147.11777	81.0
149.09666	21.0
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151.07498	25.0
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154.08713	22.0
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161.13823	46.0
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1371.23315	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ZR
PEPMASS=620.429199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 241.1449; sirius atomic difference: 11C, 19H, 3N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ZR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZR
SCANS=1783
ADDUCT=[M+H]+
EXACTMASS=619.42189922
FORMULA=N/A
SPLASH=splash10-0079-1952210000-0fb5d314144faa6ee77a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=623.429638
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 244.1453; sirius atomic difference: 10C, 20H, 4N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ZS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZS
SCANS=1784
ADDUCT=[M+H]+
EXACTMASS=622.42233839
FORMULA=N/A
SPLASH=splash10-00di-0595636000-60468844846238ae5e62
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 245.7157) [M+H]+
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INCHI=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ZU
PEPMASS=625.426679
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 246.1424; sirius atomic difference: 12C, 22H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ZU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZU
SCANS=1786
ADDUCT=[M+H]+
EXACTMASS=624.4193794
FORMULA=N/A
SPLASH=splash10-002b-0365913000-9a76598794cac0f286b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZV
SCANS=1787
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EXACTMASS=624.42229908
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 246.1457) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ZW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZW
SCANS=1788
ADDUCT=[M+H]+
EXACTMASS=624.42267827
FORMULA=N/A
SPLASH=splash10-004j-0376913000-36a5eb3ebbe31943bbad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000002ZX
PEPMASS=625.430226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 246.1459; sirius atomic difference: 14C, 18H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ZX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZX
SCANS=1789
ADDUCT=[M+H]+
EXACTMASS=624.42292647
FORMULA=N/A
SPLASH=splash10-004j-0587935000-c50a99b4046c6a60fac7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=625.430446
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 246.1461) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000002ZY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000002ZY
SCANS=1790
ADDUCT=[M+H]+
EXACTMASS=624.42314609
FORMULA=N/A
SPLASH=splash10-004j-0476924000-5acf411ff93bc6ff45ee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000300
PEPMASS=625.431181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 246.1469; sirius atomic difference: 14C, 18H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000300
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000300
SCANS=1792
ADDUCT=[M+H]+
EXACTMASS=624.42388125
FORMULA=N/A
SPLASH=splash10-004j-0486915000-2fbf947e03884ae39ce7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000302
PEPMASS=625.444761
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 246.1605) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000302
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000302
SCANS=1794
ADDUCT=[M+H]+
EXACTMASS=624.43746134
FORMULA=N/A
SPLASH=splash10-004r-0697737000-b3493f2f5082b7c5f258
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000306
PEPMASS=629.45789
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 250.1736; sirius atomic difference: 19C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000306
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000306
SCANS=1798
ADDUCT=[M+H]+
EXACTMASS=628.45059039
FORMULA=N/A
SPLASH=splash10-0059-2976322000-494c84561a497a0849fa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2001.96094	200.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000307
PEPMASS=629.458509
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 250.1742; sirius atomic difference: 13C, 22H, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000307
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000307
SCANS=1799
ADDUCT=[M+H]+
EXACTMASS=628.4512092900001
FORMULA=N/A
SPLASH=splash10-01sj-0797310000-ffab68d1d5afcc55739f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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INCHI=N/A
INCHIAUX=N/A
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2004.87585	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000030B
PEPMASS=645.38526
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 266.101; sirius atomic difference: 10C, 18H, 8O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000030B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030B
SCANS=1803
ADDUCT=[M+H]+
EXACTMASS=644.377959897594
FORMULA=N/A
SPLASH=splash10-015a-2975500000-24819b99d9d435b63562
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01842	4280.8
55.05474	8827.9
57.03394	4061.2
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71.04939	11701.3
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76.03946	8326.2
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81.0701	71089.4
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85.06501	53503.4
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90.8918	1685.6
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219.09563	2000.0
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223.14868	12459.1
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340.26968	7792.6
343.26321	3178.8
349.28931	9891.1
351.30676	7427.8
353.28528	12791.9
355.26407	4596.5
357.2782	15745.6
361.29001	58433.0
362.29239	7563.4
367.30054	10342.4
371.29675	2594.8
379.2998	177887.4
380.30347	16000.2
397.31042	397226.0
398.31403	44466.3
412.28561	71796.0
413.29141	8151.9
415.32095	616573.3
416.32425	66834.8
430.29407	32323.4
433.33157	218673.0
434.33621	25059.1
447.34808	23970.3
448.30551	12669.6
451.34152	10676.6
466.31647	4089.8
469.34857	3935.9
472.94553	2260.9
497.29062	3224.9
555.33282	4278.3
573.3418	19706.7
574.34802	2534.4
591.35168	10979.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000030C
PEPMASS=645.390215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 266.1059) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000030C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030C
SCANS=1804
ADDUCT=[M+H]+
EXACTMASS=644.382915095725
FORMULA=N/A
SPLASH=splash10-02u1-2974600000-758f7e077192ce66a18f
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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537.32239	2909.5
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573.34204	10634.1
591.35516	7834.3
END IONS

BEGIN IONS
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PEPMASS=645.396527
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030D
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MS2_EXPLAINED_INTENSITY=N/A
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469.35373	2172.2
573.34619	2158.5
657.46198	2250.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000030E
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 276.1487; sirius atomic difference: 18C, 22H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030E
SCANS=1806
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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IONIZATION=ESI
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790.41089	20.0
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989.06738	37.0
997.56415	21.0
1075.79785	21.0
END IONS

BEGIN IONS
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CHARGE=1
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SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000030F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030F
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EXACTMASS=654.43526592
FORMULA=N/A
SPLASH=splash10-00g0-0892600000-5535cfa49d04136bef36
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000030G
PEPMASS=657.487472
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[2 Conflicting Annotations, See Library] Candidate bile acid C23_dihydroxy (delta mass 278.2032; sirius atomic difference: 16C, 26H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000030G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030G
SCANS=1808
ADDUCT=[M+H]+
EXACTMASS=656.48017228
FORMULA=N/A
SPLASH=splash10-056a-2952100000-92cd105da5b0fbbc5ad7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2000.70325	176.0
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2004.03894	96.0
END IONS

BEGIN IONS
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PEPMASS=661.519541
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 282.2352) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000030H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030H
SCANS=1809
ADDUCT=[M+H]+
EXACTMASS=660.51224129
FORMULA=N/A
SPLASH=splash10-03di-1698533000-5db8415c6ea4839e84fc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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BEGIN IONS
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685.54266	86.0
686.026	36.0
689.20612	52.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000030K
PEPMASS=689.364599
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 310.0803) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000030K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030K
SCANS=1812
ADDUCT=[M+H]+
EXACTMASS=688.35729882
FORMULA=N/A
SPLASH=splash10-000f-1543339111-7d4010443c0d1ef5c12d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000030L
PEPMASS=728.582275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 349.298; sirius atomic difference: 19C, 44H, 1N, 2O, 1P; buddy atomic difference: 22C, 39H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000030L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030L
SCANS=1813
ADDUCT=[M+H]+
EXACTMASS=727.57497539
FORMULA=N/A
SPLASH=splash10-0a4j-1930000000-6fe50c3ca0512dd2902e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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INCHIAUX=N/A
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BEGIN IONS
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030P
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EXACTMASS=742.40768755
FORMULA=N/A
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030Q
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030R
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000030S
PEPMASS=743.417953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030S
SCANS=1820
ADDUCT=[M+H]+
EXACTMASS=742.41065346
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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229.16098	92.0
229.19237	136.0
231.1805	91.0
231.21126	76.0
237.15877	150.0
239.09073	540.0
239.1756	139.0
240.09158	128.0
241.19472	186.0
242.19495	81.0
243.17126	174.0
243.21248	142.0
245.15208	143.0
249.16054	117.0
251.17635	126.0
253.19278	103.0
255.08147	133.0
255.1713	116.0
255.20728	183.0
257.10049	420.0
257.18225	76.0
257.22546	322.0
258.11017	76.0
259.16608	114.0
265.18848	89.0
267.17194	93.0
267.21027	148.0
269.18613	78.0
269.22623	611.0
270.22604	96.0
271.241	1948.0
272.24457	461.0
273.0968	159.0
275.11005	424.0
276.11252	86.0
279.20932	104.0
281.22452	258.0
283.19748	90.0
283.2406	227.0
285.25436	88.0
287.2319	218.0
289.25146	185.0
291.19507	89.0
293.11951	322.0
293.22269	107.0
295.23959	250.0
296.24493	90.0
297.224	119.0
297.26099	92.0
299.19287	87.0
299.23523	108.0
301.24915	116.0
303.19305	137.0
305.22696	76.0
307.19849	111.0
307.23734	124.0
309.11487	147.0
312.15887	633.0
313.25009	169.0
314.25684	112.0
317.21292	95.0
321.2052	86.0
323.23163	97.0
325.2168	165.0
325.25006	136.0
335.22296	216.0
337.2493	183.0
347.22357	78.0
349.23743	103.0
355.26068	207.0
361.23715	209.0
363.26562	187.0
364.27109	142.0
379.25623	76.0
381.27988	527.0
382.27951	285.0
397.26987	173.0
399.28763	608.0
400.2933	248.0
415.27936	179.0
417.29898	1472.0
418.29962	464.0
419.2998	126.0
429.24179	104.0
433.30533	363.0
435.31027	182.0
437.18878	91.0
451.29926	112.0
545.34283	96.0
563.35547	136.0
741.38757	121.0
743.36353	89.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000030T
PEPMASS=743.419469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 364.1352) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000030T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030T
SCANS=1821
ADDUCT=[M+H]+
EXACTMASS=742.41216946116
FORMULA=N/A
SPLASH=splash10-0079-5941000000-d29ff20323dfd5e2f421
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.06385	1856.1
52.06421	3606.4
52.06456	4427.3
52.06492	3739.5
52.06527	2086.8
53.03876	2175.4
53.03913	3468.9
53.03949	3964.3
53.03986	3398.4
53.04023	2134.1
55.05318	2521.0
55.05357	7865.8
55.05396	16345.7
55.05435	24819.4
55.05474	22706.4
55.05512	13545.7
55.05551	5230.0
55.0559	2384.9
57.03162	1665.1
57.03202	4638.4
57.03243	14782.4
57.03284	45005.9
57.03325	80180.5
57.03366	109079.7
57.03407	89025.7
57.03447	52389.5
57.03488	17889.2
57.03529	3095.9
57.0357	338.8
57.06873	2549.3
57.06914	7461.3
57.06955	14674.5
57.06995	20670.8
57.07036	16760.8
57.07077	9510.3
57.07118	2990.9
57.07159	921.9
59.0483	1127.3
59.04873	3344.4
59.04916	5235.4
59.04959	5369.1
59.05002	3643.9
59.05045	1498.7
61.02677	1177.3
61.02722	3417.6
61.02767	6842.0
61.02813	9844.7
61.02858	10513.4
61.02903	8344.7
61.02948	4790.0
61.02993	1876.2
67.05193	867.6
67.05245	4264.4
67.05297	14801.1
67.05349	33571.5
67.05401	54342.7
67.05453	59884.0
67.05505	40510.3
67.05557	20719.8
67.05609	5062.0
67.05661	869.2
68.25264	1644.8
68.25317	3174.8
68.25371	4140.4
68.25424	4128.4
68.25478	3242.0
68.25531	1907.4
69.03128	2365.6
69.03182	10776.5
69.03237	35201.6
69.03291	60838.0
69.03345	78948.4
69.034	60975.1
69.03455	35217.4
69.03509	11146.3
69.03563	2875.6
69.06725	978.0
69.06779	3523.5
69.06833	14197.7
69.06888	39833.1
69.06942	67598.6
69.06996	83230.0
69.07051	61231.7
69.07105	34277.4
69.07159	10077.5
69.07214	1967.8
71.01175	2599.7
71.01231	4813.9
71.01289	5534.9
71.01345	4235.4
71.01402	2008.8
71.0447	3765.2
71.04527	4844.3
71.04584	15100.8
71.0464	20562.4
71.04697	55060.5
71.04754	188240.8
71.0481	450362.8
71.04868	735767.2
71.04924	840185.9
71.04981	589308.5
71.05038	316110.6
71.05095	92370.4
71.05151	24281.1
71.05208	15172.5
71.05265	14158.2
71.05322	6178.3
71.05379	437.2
71.0833	1127.9
71.08387	3629.0
71.08443	7270.2
71.085	10009.8
71.08557	9863.2
71.08614	6901.3
71.08671	3244.1
71.08727	1060.6
73.02608	2871.0
73.02668	11424.2
73.02727	34561.3
73.02786	59544.0
73.02846	77297.7
73.02905	59758.3
73.02964	34629.8
73.03023	10223.7
73.03082	1831.0
75.04077	1746.9
75.04139	3186.9
75.042	11857.7
75.04262	40095.5
75.04324	73622.6
75.04385	102444.2
75.04447	86171.8
75.04508	51611.3
75.0457	19468.3
75.04632	5186.4
75.04694	1953.2
79.05164	588.0
79.0523	5723.4
79.05296	18130.7
79.05363	31688.4
79.0543	40971.1
79.05496	31159.4
79.05563	17605.1
79.0563	4461.9
81.03066	1671.6
81.03136	4162.8
81.03204	10844.0
81.03274	18784.2
81.03343	23371.5
81.03412	17250.5
81.03481	9383.4
81.03551	1524.7
81.06596	7166.6
81.06664	7695.6
81.06734	23481.7
81.06803	86510.8
81.06872	185591.2
81.06941	292517.9
81.07011	301506.4
81.0708	197114.0
81.07149	96744.3
81.07218	27035.8
81.07288	9227.3
81.07356	8615.0
81.07426	6473.1
81.07495	5621.7
81.07565	109.6
81.18027	1776.1
81.18096	3608.9
81.18166	4626.9
81.18235	4073.2
81.18304	2391.2
83.04484	3067.9
83.04556	3434.4
83.04627	12884.1
83.04699	52624.6
83.04771	139036.0
83.04843	232252.0
83.04915	276558.4
83.04987	199899.5
83.05058	110469.1
83.0513	34441.6
83.05202	10106.6
83.05273	5110.6
83.05345	3261.2
83.08215	908.4
83.08287	3890.5
83.08359	15493.1
83.0843	33629.2
83.08502	52798.9
83.08574	53386.6
83.08646	34557.9
83.08717	16761.9
83.08789	4642.7
83.08862	1419.5
85.02206	4040.2
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85.02355	22245.0
85.02429	33066.4
85.02503	47229.8
85.02578	155937.2
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85.02801	1628440.5
85.02876	1558962.8
85.0295	987403.1
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85.03172	45183.2
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85.03321	25608.7
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85.06221	2059.5
85.06295	5090.9
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85.06593	6456.3
85.06667	2723.5
86.05727	2308.4
86.05802	6100.1
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86.05953	25656.2
86.06029	28261.6
86.06105	18423.3
86.06181	8504.3
86.06256	1279.1
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87.04144	6609.2
87.04221	23847.6
87.04298	45468.0
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87.04452	58982.8
87.04529	35624.6
87.04606	14362.1
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91.05114	1743.6
91.05196	4879.5
91.05279	11134.9
91.05361	18497.6
91.05444	18702.7
91.05526	11978.2
91.05608	3976.1
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92.38876	13399.3
92.38961	8382.8
92.39045	2707.8
93.06525	2363.6
93.06609	4142.3
93.06695	18745.1
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93.07035	184538.3
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93.07205	50913.6
93.07291	15072.6
93.07376	5134.9
93.07461	2594.0
95.04583	5641.5
95.04671	27049.0
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95.04846	103385.4
95.04934	112008.9
95.05022	75440.2
95.0511	38686.9
95.05198	11104.1
95.05286	3407.2
95.07924	85.3
95.08012	3481.7
95.08099	4060.2
95.08188	12574.9
95.08276	49990.9
95.08363	157855.1
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95.08539	361356.2
95.08627	285177.2
95.08715	167731.3
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97.02516	3276.8
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105.47579	3593.7
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107.07976	6416.6
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107.08291	98429.2
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107.08501	302659.1
107.08607	291410.6
107.08711	185314.9
107.08817	86604.0
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107.09026	9899.4
107.09132	8870.9
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109.06671	27786.4
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109.06887	2929.7
109.09566	3645.1
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109.09782	75776.8
109.09891	238388.2
109.09999	410611.2
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111.0391	3939.7
111.04021	26307.8
111.04132	100300.4
111.04243	195114.5
111.04354	288458.4
111.04465	265206.2
111.04576	166201.5
111.04687	74811.9
111.04797	23196.4
111.04909	9057.5
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111.07805	9964.2
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111.08249	12672.3
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111.11358	3661.2
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111.11691	22494.5
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113.05541	3541.9
113.05655	18164.6
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113.06111	42029.5
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115.04079	7857.5
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125.13337	4607.6
125.1347	3774.7
125.13602	2215.9
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129.0563	555545.4
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129.06049	33620.5
129.06187	19907.8
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130.07742	4874.0
130.07883	5157.7
130.08025	3822.1
130.08165	1792.5
131.06633	2745.4
131.06776	6610.6
131.06918	10573.8
131.0706	15671.9
131.07202	8810.6
131.07346	4463.3
131.07487	1526.5
131.08035	4170.6
131.08177	21033.5
131.08319	45798.9
131.08461	72662.2
131.08604	73456.4
131.08746	47800.6
131.08888	23641.2
131.09032	7515.3
131.09174	3153.8
132.92412	1954.6
132.92557	3820.5
132.92702	4720.9
132.92847	3991.9
132.92993	2267.8
133.06082	2372.8
133.06227	4825.6
133.06372	6744.6
133.06519	6889.3
133.06664	5139.3
133.0681	2618.7
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201.13336	15342.1
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201.15196	2191.7
201.15466	17754.9
201.15738	75094.7
201.16008	147972.7
201.16278	218703.4
201.1655	199230.5
201.1682	124175.4
201.1709	55286.0
201.1736	17806.5
201.17632	8065.9
201.17902	6186.0
201.18172	3834.4
201.18443	2287.2
203.10068	3131.8
203.10341	6595.9
203.10616	8904.7
203.1089	8363.3
203.11165	5463.2
203.1144	2277.7
203.1364	5326.2
203.13914	14956.4
203.14189	24332.1
203.14464	25901.4
203.14738	18805.6
203.15013	9578.4
203.15288	2845.4
203.16878	2004.6
203.17152	14992.8
203.17427	41279.3
203.17702	68912.8
203.17976	79579.2
203.18251	56145.9
203.18526	30115.8
203.188	9418.0
203.19075	2872.4
205.1136	2044.8
205.11639	5942.9
205.11917	14989.4
205.12196	20256.5
205.12474	16366.6
205.12753	9326.6
205.13033	3566.1
207.11134	2093.0
207.11417	4930.5
207.11699	7245.8
207.11981	7414.7
207.12265	5330.1
207.12547	2588.0
207.13112	2259.5
207.13394	4845.9
207.13678	7062.1
207.1396	7301.1
207.14243	5472.3
207.14526	2862.3
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209.11259	7211.9
209.11546	10579.9
209.11832	11440.3
209.12119	7156.3
209.12405	6903.1
209.12692	19798.8
209.12979	38570.5
209.13266	54853.3
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209.1384	26239.5
209.14127	8373.7
209.14413	1016.3
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211.11099	5762.2
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211.11681	5623.3
211.11972	3064.6
211.13664	2715.1
211.13956	10102.2
211.14247	31788.1
211.14537	54774.2
211.14828	68396.4
211.1512	51063.4
211.1541	29131.3
211.15701	9357.0
211.15993	2885.7
213.06738	234.1
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213.07327	18363.3
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213.15527	26731.5
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213.16414	130007.7
213.16708	92238.1
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213.17889	851.5
215.13191	1636.1
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215.13789	11965.6
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215.14388	25529.9
215.14687	20179.1
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215.1882	31668.2
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215.19719	1357.5
215.71654	2687.5
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217.06572	4079.8
217.06876	5976.5
217.07179	6080.5
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217.11728	1577.6
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217.12335	5773.4
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217.12943	2724.9
217.15067	1718.1
217.15369	4811.5
217.15672	8458.6
217.15976	9820.7
217.1628	7813.2
217.16583	4061.9
217.16887	1160.8
217.18359	2103.3
217.18663	10551.7
217.18967	26016.0
217.1927	43129.3
217.19574	47938.1
217.19878	32823.7
217.20181	17071.9
217.20485	4930.5
217.20789	901.8
219.13028	2440.6
219.13335	5288.4
219.13643	7721.1
219.1395	8116.2
219.14258	6230.6
219.14566	3368.3
219.16411	2478.0
219.16719	5972.1
219.17026	12230.3
219.17334	18003.6
219.17642	15543.8
219.17949	6986.3
219.18257	3050.3
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221.13084	7004.9
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223.13049	5578.4
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223.13774	5773.5
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223.14722	39083.8
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225.15065	1018.8
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225.16345	62538.2
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227.14061	18838.3
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227.15034	7627.2
227.15359	2749.4
227.16905	10156.3
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227.17555	59000.2
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227.18204	56744.6
227.18529	32709.2
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227.19179	2906.0
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229.15019	4028.3
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229.19443	54875.8
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231.08655	5275.5
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231.0932	2718.5
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231.14984	1663.0
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231.1665	6611.6
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231.17651	19649.1
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231.18317	4619.8
231.18651	1489.0
231.2002	2924.3
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231.21019	35137.8
231.21353	30493.7
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231.22353	95.5
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237.06595	1729.5
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237.07288	7767.8
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239.07483	22.2
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297.25195	9804.5
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297.26654	6971.1
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307.22882	15030.3
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307.23901	52382.9
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561.37628	1910.3
563.31091	1438.9
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563.34894	22945.4
563.36163	26086.1
563.37433	17406.2
563.38702	8304.0
563.39966	2872.7
571.43524	2466.6
571.44818	6576.1
571.46112	10818.5
571.47406	18035.8
571.48706	12148.0
571.5	5374.6
571.51294	1942.5
579.32642	3895.3
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579.35291	7699.9
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615.31042	2764.5
615.32489	4413.7
615.33936	5042.8
615.35388	4240.3
615.36835	2524.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000030U
PEPMASS=743.419461
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 364.1352; sirius atomic difference: 15C, 24H, 10O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000030U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030U
SCANS=1822
ADDUCT=[M+H]+
EXACTMASS=742.412160708507
FORMULA=N/A
SPLASH=splash10-009j-5941000000-feb46a09885da08cea72
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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166.81697	8537.6
167.1068	16052.8
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171.06584	47088.5
171.11713	50134.0
173.08087	24949.1
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177.09102	11788.8
177.12718	28203.6
177.16403	99809.3
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199.14825	88272.7
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399.28949	180514.4
415.28363	32070.1
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433.29413	25104.2
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462.03824	9644.4
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546.86774	11357.3
563.35693	12712.2
581.29376	14267.1
593.92676	10817.9
743.33795	26925.7
745.92194	16966.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000030V
PEPMASS=743.418754
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000030V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030V
SCANS=1823
ADDUCT=[M+H]+
EXACTMASS=742.4114539
FORMULA=N/A
SPLASH=splash10-00tb-0962100000-b616a65882b5589ccc12
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000030W
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 364.1344; sirius atomic difference: 15C, 24H, 10O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000030W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030W
SCANS=1824
ADDUCT=[M+H]+
EXACTMASS=742.4114167500001
FORMULA=N/A
SPLASH=splash10-00tk-2973100000-1c6154e81a7bdc96c454
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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BEGIN IONS
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PEPMASS=743.421248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB0000000030X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000030X
SCANS=1825
ADDUCT=[M+H]+
EXACTMASS=742.41394829
FORMULA=N/A
SPLASH=splash10-00tb-1972100000-a01284d378a4aa845a91
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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INCHI=N/A
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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161.13171	3139.4
173.13242	5077.3
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185.13208	2938.6
187.14963	2818.1
197.13243	3803.6
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281.22449	2676.2
283.24194	11683.3
307.24213	8213.5
325.25266	15700.5
485.3526	56315.0
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
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FORMULA=N/A
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INSTRUMENT_VENDOR=Thermo
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696.46503	2924.4
706.48822	5818.9
714.474	11165.4
732.47754	11958.4
750.48065	103843.4
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000031A
SCANS=1838
ADDUCT=[M+H]+
EXACTMASS=749.487404031645
FORMULA=N/A
SPLASH=splash10-0hc0-0975000000-c228d086703acec47be2
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
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102.87852	2018.2
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750.48688	5697.5
750.53815	9446.2
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751.54358	1974.2
751.58295	3732.0
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BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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END IONS

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NAME=Candidate bile acid C23_dihydroxy (delta mass 376.3091) [M+H]+
PI=Pieter Dorrestein
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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838.27655	63.0
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END IONS

BEGIN IONS
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SEQ=*..*
IONMODE=Positive
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INCHI=N/A
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PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000031D
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END IONS

BEGIN IONS
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SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000031E
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
TITLE=GNPS2LIB0000000031F
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SEQ=*..*
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INCHI=N/A
INCHIAUX=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000031J
PEPMASS=761.532204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=42.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 382.2479) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000031J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000031J
SCANS=1847
ADDUCT=[M+H]+
EXACTMASS=760.52490389
FORMULA=N/A
SPLASH=splash10-0080-2669312411-aa76d573d45c55959092
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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BEGIN IONS
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INCHIAUX=N/A
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BEGIN IONS
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PEPMASS=771.5774
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=43.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 392.2931) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000031N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000031N
SCANS=1851
ADDUCT=[M+H]+
EXACTMASS=770.57010036
FORMULA=N/A
SPLASH=splash10-0006-0119000100-5c26ab26854382cb2e29
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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1541.81335	27.0
1644.45789	30.0
1737.11731	16.0
1853.69702	20.0
1928.2644	11.0
1989.12927	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000031O
PEPMASS=777.515532
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 398.2312) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000031O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000031O
SCANS=1852
ADDUCT=[M+H]+
EXACTMASS=776.508231912895
FORMULA=N/A
SPLASH=splash10-0a4s-0941000000-eac22ea79f7e373d7f61
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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759.50317	23007.3
777.51611	67286.1
778.51855	15117.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000031P
PEPMASS=789.551115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 410.2668; sirius atomic difference: 25C, 34H, 2N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000031P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000031P
SCANS=1853
ADDUCT=[M+H]+
EXACTMASS=788.543815421653
FORMULA=N/A
SPLASH=splash10-0a4j-0951000000-a738664be91715a2aa48
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05978	5884.7
103.05437	3378.6
105.06984	95205.8
107.08549	372901.2
108.08883	14745.6
109.00443	2963.4
109.02835	3474.3
109.0612	6772.2
109.06479	103733.3
109.06852	5719.0
109.10117	352125.3
109.65224	3028.9
110.10439	14312.0
110.18937	3295.7
111.04414	23680.2
111.07652	4548.9
111.08041	99249.0
111.11662	12943.7
113.05972	20831.0
113.09597	39245.7
115.07533	40624.6
117.06974	11272.5
119.08549	152118.6
120.08868	9148.4
121.06475	26519.3
121.10111	296397.6
122.10442	14273.4
123.08035	141643.9
123.0843	3808.9
123.11674	227475.1
124.08372	4843.7
124.12018	6408.7
125.05967	48032.8
125.09604	216767.2
126.09946	9029.4
127.07526	32543.3
127.11172	62711.9
128.11427	3510.9
129.05443	9569.6
129.09094	11482.9
131.08543	47723.3
133.1011	192308.0
134.10446	9913.2
135.08043	48939.5
135.11673	218956.5
136.12007	11255.9
137.05971	8140.9
137.09602	221065.7
137.13242	112744.7
138.09962	7744.0
138.13589	5651.8
139.07521	41848.1
139.11165	130400.5
140.11487	6409.9
141.05455	6928.5
141.09096	16142.2
141.12732	21574.3
142.07751	3757.9
143.06989	7736.9
143.0856	12712.7
143.10672	7565.0
145.10114	96811.7
146.10439	3597.6
147.08018	6423.8
147.11673	282007.4
148.12003	21787.2
149.05962	13332.1
149.09612	36861.7
149.13246	384715.4
150.13596	18347.5
151.07529	62061.3
151.11174	91865.7
151.14801	29365.8
152.11478	5164.0
153.09094	116073.0
153.1274	37845.9
155.06154	3651.3
155.08575	4788.1
155.10658	72695.0
155.32014	3748.9
156.09288	4584.7
157.08591	4998.2
157.10132	29769.9
157.12227	6744.4
159.08049	5706.1
159.11058	6796.2
159.11681	110522.4
159.55482	4042.9
160.11993	4516.7
161.09599	11085.7
161.13246	218516.1
162.13589	15908.8
163.07559	7105.5
163.11165	64275.7
163.14807	216826.9
164.15152	12129.0
165.09103	19049.3
165.12733	222848.0
165.1638	12634.2
166.13071	13387.7
167.07022	30959.9
167.10657	26733.7
167.14297	82363.2
168.14635	7576.6
169.10103	6953.8
169.12225	18639.7
171.10147	64592.9
171.11673	59820.9
172.11964	4190.4
173.0959	9107.2
173.13242	191112.8
173.4982	3175.3
174.13568	14502.9
175.11159	30394.6
175.14809	158641.0
176.15135	15615.4
177.09117	5413.4
177.12733	57507.6
177.16371	293889.7
178.16681	18591.8
178.40994	3220.0
179.10661	40216.3
179.13559	6670.2
179.1429	100959.0
179.17863	3368.0
179.83252	3753.5
180.14618	5630.9
181.08583	31258.9
181.12225	18760.9
181.15866	39775.6
182.16229	3857.5
183.11671	16582.7
183.13786	53124.4
184.14125	6514.4
185.08076	47227.7
185.09512	4662.9
185.11737	19450.6
185.13234	74381.9
187.11171	19581.4
187.14804	320713.9
188.15137	23705.4
189.09071	10446.5
189.12732	45054.4
189.16367	284426.9
190.16687	24866.7
190.41212	3236.9
191.10663	14360.9
191.14296	65260.4
191.17931	118274.9
191.18808	5569.8
192.18245	9695.6
193.12216	49886.6
193.15857	63710.8
194.12558	6733.1
195.1015	4379.8
195.1169	4976.8
195.13786	29746.7
195.17418	38785.0
197.11714	13128.7
197.13258	26666.9
197.1534	39704.8
199.09613	18419.3
199.11139	9870.4
199.14795	70715.5
200.15129	8529.2
201.12743	23710.2
201.16362	189523.6
202.16704	15586.6
203.10638	11035.1
203.14307	54502.9
203.17932	110430.2
204.14616	5618.9
204.18279	9782.8
205.08595	5201.0
205.12196	10741.1
205.15863	263704.7
205.19502	14834.5
206.16188	20345.9
207.10155	21988.0
207.13795	25240.1
207.17429	266428.0
208.17752	26445.6
208.3483	3477.1
209.11685	12706.2
209.13231	8198.7
209.15356	18115.4
209.18985	16474.8
211.13289	14914.0
211.14796	27596.3
211.16882	13268.9
212.15125	4817.3
213.11238	8470.9
213.12611	4256.6
213.1637	75186.0
214.16711	7577.0
215.14342	17723.6
215.17957	110999.7
216.18217	7684.5
216.3511	3577.5
217.12213	15102.9
217.15877	40059.5
217.19513	78700.1
218.19827	4463.7
219.13803	32039.4
219.17435	126244.9
219.21028	5537.9
220.14136	5162.6
220.17757	10899.7
221.11705	10621.6
221.13246	5762.4
221.15356	40814.1
221.1899	77495.4
222.19315	5663.9
223.09659	6079.7
223.14801	13084.5
223.16924	110849.3
223.20622	3975.4
224.17258	10871.1
225.11215	55446.8
225.16385	43824.6
225.18488	238085.0
226.11565	5351.3
226.16795	3576.4
226.18819	20431.6
227.14255	6095.8
227.17937	94355.7
228.18315	11942.4
229.15895	26137.0
229.19505	77265.1
230.19814	6588.7
231.13765	12468.6
231.17432	43700.8
231.21089	24884.6
232.17816	4151.3
233.15384	29966.0
233.1902	33926.4
235.13297	11978.8
235.16925	25337.3
235.20566	31277.0
237.14868	19474.8
237.16365	10419.4
237.18491	53788.6
238.18869	4922.2
239.12759	16496.1
239.14276	8176.1
239.1796	33567.2
239.20027	51799.4
240.20374	7677.7
241.15871	6242.0
241.18184	5206.8
241.19499	78638.4
241.20575	2646.5
242.19806	7455.5
243.12202	5214.7
243.17415	48398.6
243.21091	32290.5
244.17702	6839.2
245.11737	20054.4
245.18993	62960.1
245.22627	11775.9
246.19359	11328.4
247.13319	7597.4
247.16902	20819.8
247.20544	27523.0
249.14859	7125.0
249.18488	20595.9
249.22118	11313.3
251.16415	10421.4
251.17902	12220.1
251.20021	13080.7
253.15866	8157.5
253.17987	14349.1
253.19472	34001.6
255.17429	11424.8
255.21063	94951.9
256.21393	10532.6
257.13898	4956.0
257.15335	21603.2
257.18991	28716.4
257.22617	37207.2
258.22955	5895.2
259.13345	19836.6
259.16895	8883.3
259.20566	33935.3
259.24258	7035.1
261.14828	4431.8
261.18478	42606.4
262.18817	4927.9
263.12808	38826.1
263.17975	4238.9
263.20047	14990.7
264.13058	5750.6
265.18045	7825.6
265.19485	13115.5
267.19742	6360.9
267.21078	27772.4
268.21371	5796.1
269.18973	11941.1
269.22632	59418.2
270.22958	6684.9
271.16898	16125.0
271.20572	25416.0
271.24194	27970.1
273.18436	5276.5
273.2211	94305.2
274.22449	9252.3
275.16409	43619.8
275.20071	21028.4
275.23691	9813.4
276.16821	5284.0
277.14346	32352.5
277.1803	7495.4
277.21631	7664.5
279.12323	5754.7
279.19522	17302.3
279.21072	17099.3
280.21536	4166.8
281.13803	15559.3
281.22672	21297.9
283.20535	30468.8
283.24191	14043.5
285.14828	10830.9
285.22076	16710.4
286.22485	4424.0
287.237	62010.0
288.23975	5982.9
289.17981	20664.2
289.21585	12271.5
289.25238	7111.8
291.19553	6233.0
291.23169	61109.1
292.23465	10753.8
293.17477	58677.0
293.21136	6170.0
293.22571	19847.6
294.1781	4933.0
295.15448	8074.3
295.20633	5947.5
295.24213	47222.3
297.22171	23024.8
297.25775	21171.0
299.16364	5311.3
299.23767	16737.7
299.27322	8644.1
301.21585	74890.3
301.25244	12576.2
302.21927	8844.1
303.15878	5987.6
303.23257	21554.4
304.23477	5314.0
305.24728	47334.4
306.25064	9481.7
307.19043	41604.4
307.24188	11495.3
308.19379	4911.2
309.22302	4214.2
309.24182	19737.6
309.25775	27405.0
310.24353	4336.8
310.26016	7832.8
311.20126	4023.6
311.23688	39108.6
311.27301	9231.7
313.25235	44296.3
314.25592	7838.8
315.23193	55632.6
315.26849	13044.0
316.23489	4953.5
317.17499	4304.9
317.24768	16473.2
319.20779	4844.2
319.22647	85450.6
319.24374	6473.7
319.26248	5874.8
320.22977	9968.5
321.16995	24589.5
321.25775	7748.1
323.23795	5120.7
323.25769	11507.7
325.25269	19982.7
325.28845	4575.1
326.2565	6489.4
327.26776	57856.2
328.2724	7473.1
329.24777	49871.4
329.28329	3934.4
330.25125	9197.0
331.26346	34224.6
332.26657	8156.9
332.5592	4104.6
333.20596	3930.6
333.2421	57641.5
333.26001	5730.3
333.27832	4965.4
334.24548	5143.1
335.18561	9591.8
337.23593	7470.0
337.25351	6558.7
337.28781	7977.9
339.26871	10443.6
341.24765	8149.1
341.28415	9672.3
342.25015	3795.9
343.263	47717.1
344.26663	8149.9
345.20544	4410.3
345.2785	38165.1
349.29047	8684.1
351.26828	13741.3
353.28336	11710.2
355.26257	8879.9
355.29993	11994.5
357.27814	10860.7
357.31534	7017.7
359.29434	8273.1
363.21637	5551.6
365.28391	13273.6
367.29959	15407.0
368.30362	5453.3
369.27896	38997.3
370.28098	4450.2
371.29453	18977.0
373.30969	9163.9
381.27682	5318.7
381.31573	9682.2
383.2941	27965.9
385.2731	4731.4
385.31119	20105.8
387.28912	89525.2
388.29239	20755.3
389.30267	5381.1
393.31555	25958.4
394.31909	7666.8
395.33081	11199.1
397.30933	7869.9
397.34692	4314.3
399.32559	11851.2
401.30453	67766.2
402.30902	10338.5
403.3201	4002.7
405.29977	12295.1
407.29291	5775.2
407.33151	34410.3
408.33475	5588.5
409.30911	12878.7
411.32574	57684.8
412.32938	11553.1
413.34134	18205.7
415.26532	4110.4
415.31982	7703.7
415.35501	4840.8
417.33658	6060.2
419.31558	10747.1
421.34695	3946.7
423.32629	12542.5
425.31042	6299.1
425.34113	67560.9
426.34415	14186.6
427.32098	8576.5
429.33612	76165.4
430.33948	13391.5
431.3504	5286.7
439.32132	10320.1
439.35611	5205.1
441.3371	6647.4
441.37125	5260.2
443.35178	63650.2
444.35486	9942.2
447.34659	41982.1
448.3493	5240.0
451.35425	4843.9
453.37347	7727.5
457.33087	5562.1
461.36194	41020.2
462.3642	8018.4
465.37296	4079.5
467.38864	3945.3
469.36752	6046.4
475.32202	4129.8
477.37173	6760.3
479.31442	12087.6
479.38669	5662.2
493.33234	18281.3
493.36517	3697.8
493.40344	14532.6
495.38354	7249.8
497.32495	33018.2
497.35645	4744.7
497.39697	7834.9
498.3298	6829.5
503.38657	6905.1
507.38281	10191.5
509.39972	6306.5
511.34131	68688.3
511.41345	28219.5
512.34375	12800.0
512.41956	4945.4
515.33636	66816.4
515.40802	8427.5
516.33917	13207.0
521.39886	23095.8
522.40179	7599.0
525.39288	11481.5
529.35242	145133.0
529.422	34800.2
530.35474	32507.6
530.42706	5169.4
533.34729	18618.0
533.42017	7828.8
534.34906	4240.3
539.40869	15860.2
543.4035	7851.3
547.36316	40126.5
547.43463	22145.2
548.36755	8060.9
548.44116	3803.5
557.4198	8057.5
569.45361	5138.4
581.4187	7404.2
607.47113	14655.1
611.46539	8320.4
625.48199	27008.0
626.48328	4687.1
635.4328	7572.6
637.44568	10215.0
639.42291	3784.5
653.44092	14411.8
654.44531	7017.0
655.45502	5267.9
671.45178	24193.0
672.45294	8519.7
673.47021	6621.6
674.47156	4749.6
691.49512	6570.9
709.50574	6424.7
717.50665	11539.5
718.51239	10265.8
735.51917	30875.8
736.52252	13383.3
740.11804	3947.1
753.53009	61487.9
754.5343	24255.0
771.53955	23293.3
772.54346	10900.5
789.552	48018.3
790.55249	13879.9
820.45441	3980.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000031Q
PEPMASS=789.556716
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 410.2724; sirius atomic difference: 25C, 34H, 2N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000031Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000031Q
SCANS=1854
ADDUCT=[M+H]+
EXACTMASS=788.549415513161
FORMULA=N/A
SPLASH=splash10-0bta-0930000000-6f8cfed6ebfff3f76d35
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.06987	11818.8
106.0734	1793.5
107.08549	38077.2
108.08888	1991.9
109.06479	18780.9
109.10117	32585.5
110.10454	2286.3
111.04397	3230.1
111.08043	13853.1
113.05956	4919.1
113.096	7336.2
115.07506	2329.9
119.08563	14469.4
121.06474	5074.3
121.10115	34871.4
122.1044	2762.9
123.08043	19311.4
123.11684	16699.9
124.11994	2579.9
125.05949	5014.1
125.09609	25397.6
126.09925	3450.8
127.07537	3003.2
127.1117	8517.9
131.08565	3196.8
133.10115	25174.2
135.08037	6163.1
135.11681	20844.9
137.09605	22885.1
137.13268	9474.1
138.13536	2512.3
139.07526	7804.1
139.1118	18055.8
141.09096	4419.6
143.07025	1971.8
143.08533	3075.2
145.10127	9619.5
147.11673	30226.4
148.11972	3314.6
149.05959	2359.0
149.09618	10214.7
149.13254	27921.2
150.13593	2312.6
151.07533	9760.6
151.11186	15373.9
151.14796	3743.3
152.11493	2342.9
153.09108	14628.1
153.1272	4058.4
153.42624	1812.2
155.10666	7684.1
157.10117	5013.4
159.1169	15908.6
161.09596	3625.3
161.13248	28418.2
162.13625	2435.9
163.07477	1763.6
163.11182	8198.6
163.14822	25939.9
164.1516	3084.1
165.09074	3636.8
165.12752	17429.7
167.07019	5377.8
167.10672	5074.9
167.14313	8316.4
169.08554	2354.3
169.1217	2814.2
171.10162	7623.1
171.11694	8207.3
173.09615	4783.0
173.13249	23106.5
175.11172	4121.1
175.14824	18061.2
176.15195	3249.5
177.12744	7609.7
177.16383	35335.0
179.10648	8344.3
179.14305	12594.3
181.08589	2431.5
181.12216	7799.9
181.15865	5855.8
183.11671	2671.0
183.13797	2854.7
185.08093	5257.8
185.13255	11507.5
187.11148	3505.7
187.14816	42808.8
189.12758	7248.0
189.16374	20515.8
191.10631	4909.4
191.14297	3024.5
193.12248	4833.7
193.15851	6426.5
195.17418	2675.1
197.1171	3439.1
197.13245	3513.0
197.15352	3864.3
199.14818	9668.2
201.12749	3011.4
201.16345	12669.5
203.10696	1998.4
203.14326	8618.9
203.17964	14302.8
205.15878	29795.8
206.16257	2984.0
207.10214	1972.7
207.13806	3163.0
207.17413	8754.1
209.15334	2158.0
211.09656	3036.8
211.14798	3440.3
213.11185	2153.8
213.16386	6094.9
214.16661	1724.5
215.14317	5775.3
215.1796	11344.8
217.12291	2991.4
217.15895	6095.1
217.19492	7868.7
219.13774	8539.3
219.17433	2727.8
221.15381	4566.8
221.19012	15300.0
223.1485	2436.5
223.16965	12228.4
225.1123	5636.8
225.16373	6663.1
225.18484	7126.7
227.17935	11761.3
228.18272	3780.4
229.15854	4429.4
229.19519	7205.2
231.13823	2271.1
231.17453	4515.5
233.18956	4878.3
235.13258	2710.1
237.14877	4925.4
237.16312	1860.1
239.14325	2709.6
239.17947	2882.2
239.2007	4887.0
241.19527	5032.1
243.17479	5992.8
243.21065	3560.3
245.11705	3195.0
245.18965	8729.5
247.13374	2160.4
247.16922	4000.6
249.18524	2511.3
253.19501	5664.5
255.21071	12757.2
257.15387	4416.5
257.22614	4779.6
259.16983	3313.9
259.2056	4273.9
261.185	5707.6
263.12787	7293.4
263.19995	2264.0
264.72406	1905.7
267.20996	2271.9
269.22696	2136.0
271.17007	2792.4
271.20499	3182.4
273.22159	10865.6
275.16418	3679.1
281.13797	2306.4
281.22742	2240.7
283.20563	5089.4
283.242	2867.1
289.1806	2481.9
291.23132	6241.7
293.17493	6500.0
293.22729	3020.6
295.24234	4438.2
297.22168	3353.2
299.23758	3582.7
301.21646	12635.6
301.254	2371.0
307.15417	2316.1
307.24261	2028.1
307.45721	2057.3
309.2218	2887.1
311.23639	2639.5
313.2522	7751.5
319.22644	8110.6
321.16956	2465.5
325.2536	2389.3
327.2323	2441.1
329.24792	7776.9
331.26291	4526.6
345.27948	2904.0
369.27814	2534.9
383.29395	3690.1
387.28964	10865.3
388.29272	2194.6
393.40494	1951.7
399.32642	3378.3
401.30438	4562.5
407.33038	3821.5
407.42068	2276.8
409.31012	3107.2
425.30228	2533.1
425.34045	6177.3
427.28647	2042.5
427.32031	2623.8
441.30011	2744.8
443.35144	3552.5
447.34521	4244.9
452.15329	2725.7
479.31665	3337.2
497.32693	6480.8
515.33612	12109.6
529.35046	2965.6
530.35614	3119.5
536.30151	1884.1
547.28656	4263.8
567.1828	2155.7
607.47321	2406.2
626.48218	2251.3
727.34949	24722.5
735.44171	2398.8
753.52716	3078.4
788.53204	5720.3
789.53436	8191.7
800.64862	2090.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000031R
PEPMASS=797.551774
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=24.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 418.2675; sirius atomic difference: 21C, 38H, 8O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000031R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000031R
SCANS=1855
ADDUCT=[M+H]+
EXACTMASS=796.544473695121
FORMULA=N/A
SPLASH=splash10-0ac0-0749000100-1963547e56654e994f39
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
111.03906	4476.1
111.04032	12332.2
111.04157	36396.0
111.04283	66489.1
111.04409	93418.8
111.04534	79494.0
111.0466	46579.2
111.04786	15532.9
111.04911	595.6
111.0788	4640.1
111.08006	8664.7
111.08131	10144.0
111.08257	8141.9
111.08382	4370.7
111.11274	3576.2
111.114	14902.6
111.11526	28711.2
111.11652	41580.6
111.11777	37772.2
111.11903	23490.9
111.12029	9838.7
111.12154	1640.1
113.05457	3177.7
113.05587	6175.8
113.05716	19717.3
113.05845	34883.2
113.05974	46845.4
113.06103	37046.8
113.06232	21205.9
113.06361	5890.1
113.0649	74.4
113.09299	5320.8
113.09428	12063.5
113.09557	17359.0
113.09687	17411.4
113.09816	12231.7
113.09945	5711.8
117.08635	3387.3
117.08771	15788.3
117.08907	32165.3
117.09043	48113.4
117.09179	43453.7
117.09315	26367.8
117.09451	10528.4
117.09587	2710.8
119.04488	3001.0
119.04626	7679.4
119.04766	12806.3
119.04906	14931.7
119.05045	12354.6
119.05185	6953.0
119.08114	4185.8
119.08253	11317.3
119.08393	18873.3
119.08533	21910.3
119.08672	18108.1
119.08811	10265.6
119.08951	3550.2
121.06155	5854.3
121.06297	10865.2
121.0644	13737.5
121.06583	12017.0
121.06726	6911.0
121.09457	2209.3
121.096	8321.4
121.09743	29499.2
121.09886	62334.4
121.10029	97817.4
121.10172	100592.3
121.10316	65263.8
121.10458	31675.1
121.10602	7024.4
123.0771	3960.9
123.07857	7911.5
123.08003	9613.2
123.0815	7536.7
123.08297	3268.5
123.11076	2512.0
123.11224	9092.3
123.1137	29411.9
123.11517	50817.8
123.11663	64787.3
123.1181	48420.4
123.11957	26640.7
123.12103	7668.7
123.1225	2059.6
125.05479	5618.6
125.05629	13016.6
125.05779	20600.5
125.05929	23466.7
125.06079	19615.7
125.06229	11919.5
125.0638	5115.6
125.09083	1976.0
125.09233	6260.2
125.09383	16503.8
125.09534	26709.6
125.09684	26110.6
125.09834	16074.8
125.09984	5968.9
125.10134	2175.8
127.0713	4560.1
127.07283	9994.6
127.07437	14054.8
127.07591	13606.7
127.07745	8785.9
127.07899	3067.4
127.10822	6309.2
127.10975	12238.5
127.11129	15744.1
127.11283	14266.0
127.11436	8880.3
127.11591	3322.1
129.05037	3337.2
129.05194	8862.5
129.05351	13832.3
129.05508	14506.1
129.05666	10384.0
129.05823	4697.5
131.06339	3470.3
131.06499	12950.7
131.0666	40848.4
131.06821	74202.1
131.06982	104377.8
131.07143	89518.5
131.07304	53236.7
131.07466	19984.3
131.07626	2921.5
131.08086	8475.2
131.08247	8551.0
131.08408	11400.0
131.08569	13235.5
131.08731	10897.2
131.08891	5621.6
133.07576	10653.5
133.07741	22407.5
133.07906	53081.8
133.0807	160729.4
133.08237	471011.0
133.08401	816447.8
133.08566	1083663.0
133.08731	864315.2
133.08896	507358.1
133.09061	171304.9
133.09225	34690.5
133.0939	6477.3
133.09534	12994.8
133.09698	20374.4
133.09863	38594.7
133.10028	37023.9
133.10193	29095.9
133.10358	27365.1
133.10524	13627.3
133.10689	4288.1
134.08197	1059.5
134.08363	7196.3
134.0853	24934.5
134.08698	46626.8
134.08864	66659.4
134.0903	58496.6
134.09196	35048.4
134.09364	13300.1
134.09531	1260.1
135.10954	2173.9
135.11122	11308.7
135.11292	38560.3
135.11459	70513.4
135.11629	98630.9
135.11797	84019.1
135.11966	50269.8
135.12134	18902.4
135.12303	3169.5
136.11485	2558.5
136.11656	7568.7
136.11827	12922.7
136.11996	15100.3
136.12167	12413.4
136.12338	6825.2
137.05215	793.9
137.05388	9137.0
137.0556	32926.9
137.05733	58726.7
137.05904	79698.0
137.06076	65225.7
137.06248	38386.8
137.06421	13668.3
137.06593	1888.2
137.09021	4140.6
137.09193	10915.5
137.09366	19102.5
137.09538	23227.2
137.09711	19884.4
137.09883	11412.7
137.10054	3889.1
137.12646	4910.1
137.12819	18842.8
137.12991	36861.2
137.13164	54897.1
137.13336	50196.2
137.13509	30425.6
137.13681	12436.2
137.13853	1917.6
139.06911	4936.6
139.07086	12037.1
139.07263	20061.3
139.07439	24155.2
139.07616	21162.3
139.07791	13019.7
139.07967	5166.1
139.10785	5503.0
139.10962	10874.8
139.11137	13478.6
139.11314	11182.1
139.1149	5888.0
141.08757	7030.2
141.08937	10605.8
141.09117	11047.6
141.09297	7763.6
141.09477	3363.7
141.12357	7152.7
141.12537	14513.6
141.12717	19181.2
141.12897	17666.6
141.13077	11325.3
141.13257	4892.5
143.06398	3628.3
143.06583	8368.6
143.06766	12981.8
143.06949	14825.0
143.07133	12493.2
143.07317	7410.0
143.07501	2902.6
145.09715	4518.3
145.09903	9687.0
145.10091	12664.4
145.10278	11228.2
145.10466	6902.7
147.10883	1194.7
147.11075	6563.3
147.11266	20492.7
147.11458	35387.4
147.1165	44999.0
147.11841	33518.6
147.12033	18442.5
147.12224	4777.6
149.09035	2030.8
149.0923	7245.9
149.09425	13238.1
149.09621	15758.8
149.09816	13043.5
149.10013	7342.4
149.10208	2437.1
149.12569	4493.1
149.12764	15654.3
149.12959	32004.9
149.13155	49267.6
149.13351	48881.9
149.13547	31137.5
149.13742	14731.0
149.13937	3046.4
151.09016	4549.9
151.09216	14432.1
151.09416	27875.4
151.09615	39822.6
151.09814	33687.1
151.10014	20083.5
151.10213	7471.3
151.10413	2155.3
151.10612	3742.2
151.10812	10760.1
151.11011	18365.6
151.11211	15591.8
151.11411	12320.6
151.11609	7148.2
151.11809	3026.6
151.14203	4092.2
151.14403	14982.5
151.14601	25749.4
151.14801	32509.6
151.15001	24060.0
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153.04915	5979.5
153.05118	12725.5
153.05322	18459.7
153.05525	19214.6
153.05728	14432.1
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153.06136	2823.3
153.12033	4336.7
153.12236	14320.9
153.12439	25295.2
153.12643	34354.0
153.12846	28057.6
153.13049	16141.7
153.13254	4720.4
154.12819	3763.3
154.13023	8289.4
154.13229	11456.8
154.13434	10941.4
154.1364	7072.9
155.06108	1382.6
155.06316	7190.3
155.06522	27790.9
155.06729	55087.1
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155.07144	72929.9
155.07352	44648.1
155.07559	18305.1
155.07767	4573.5
155.13773	7195.2
155.1398	12804.3
155.14188	15764.2
155.14395	13776.3
155.14603	8277.5
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157.07901	4026.9
157.08113	11110.4
157.08325	19495.0
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157.08748	20926.7
157.08958	12846.6
157.09171	5308.3
157.11496	2797.5
157.11707	7851.1
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157.12131	17656.4
157.12341	15598.7
157.12553	9459.9
157.12764	3500.7
159.09782	5079.6
159.09998	9492.5
159.10213	11597.2
159.10429	9453.1
159.10645	4960.1
159.11075	6748.0
159.11292	14835.0
159.11507	21539.3
159.11722	21857.2
159.11937	15717.8
159.12152	7686.9
159.12369	2422.7
161.11407	3741.1
161.11627	7340.0
161.11847	9064.2
161.12067	7444.1
161.12286	4955.0
161.12506	4702.3
161.12726	15456.3
161.12946	29132.5
161.13164	41351.8
161.13383	35328.6
161.13603	20536.5
161.13823	6552.4
161.14043	10.6
162.12885	4118.0
162.13107	9495.3
162.13329	14190.3
162.1355	14927.6
162.13771	11039.2
162.13994	5367.3
163.10626	5534.3
163.10851	10203.1
163.11073	13136.9
163.11298	12588.5
163.1152	8897.3
163.11745	4134.1
163.13982	3768.0
163.14206	9586.3
163.14429	21601.7
163.14653	34236.4
163.14876	36606.0
163.151	25261.1
163.15324	13500.7
163.15547	4806.2
165.12433	4903.1
165.1266	8407.9
165.12888	9648.6
165.13115	7848.5
165.13344	4439.9
165.15622	2538.9
165.15849	7961.5
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165.16306	17911.8
165.16533	16048.0
165.16762	10068.6
165.16989	4099.1
167.1011	3903.1
167.10342	7742.7
167.10574	10254.9
167.10806	9477.3
167.11038	5850.1
167.13358	1852.5
167.13589	5221.5
167.13821	15454.3
167.14053	26721.7
167.14285	32863.4
167.14517	23567.1
167.14749	12383.8
167.14981	2285.1
169.11389	3681.8
169.11626	15956.0
169.11862	32794.4
169.12099	50178.0
169.12334	48250.2
169.1257	30393.6
169.12807	13915.4
169.13043	3278.8
169.15373	5057.4
169.1561	8916.1
169.15846	10886.5
169.16083	9683.0
169.16318	6277.3
172.61681	5664.7
172.61923	8622.6
172.62167	9376.2
172.6241	7406.4
172.62654	4052.9
173.11224	5421.8
173.1147	9966.4
173.11714	12005.0
173.11958	9580.3
173.12202	4525.8
175.08516	952.6
175.08765	6771.0
175.09013	28176.9
175.09262	56540.1
175.09511	84816.7
175.0976	78419.3
175.10008	48728.1
175.10257	21163.1
175.10506	5690.4
175.10754	1918.7
175.14005	3571.2
175.14253	8898.2
175.14502	19697.4
175.14751	25600.6
175.14999	19714.9
175.15248	8806.7
175.15497	3526.6
177.09233	7019.8
177.09485	7270.8
177.09738	9245.0
177.09991	10493.1
177.10245	29518.7
177.10498	106116.5
177.10751	239729.1
177.11003	384662.1
177.11256	416645.8
177.1151	281510.2
177.11763	144759.1
177.12016	41567.1
177.1227	13254.4
177.12523	11479.6
177.12775	10581.3
177.13025	17890.5
177.13278	691.5
177.15556	2344.6
177.1581	7616.9
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177.16568	12610.2
177.16821	7308.6
178.10619	2014.3
178.10875	5772.9
178.1113	11632.2
178.11385	22603.9
178.11639	22681.6
178.11896	11983.1
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178.12405	2108.2
179.0645	6025.6
179.06706	9740.6
179.06964	11081.5
179.07222	9022.7
179.07478	4902.9
179.13913	6430.2
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179.14941	3801.8
179.17259	3709.2
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179.18031	13727.6
179.18289	10431.2
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181.08553	22177.1
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185.12654	9862.9
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187.14651	10092.9
187.14926	11161.5
187.15202	8345.4
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189.16658	8095.8
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191.14856	4901.5
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193.15331	8910.3
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193.15907	10884.6
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193.16484	3837.5
195.1105	1085.3
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195.11636	26878.4
195.11928	46735.8
195.12221	57448.2
195.12514	41870.1
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195.131	7043.0
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195.13698	9627.4
195.13989	10716.2
195.14282	7684.4
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199.08589	4055.4
199.08891	20450.7
199.09193	43568.4
199.09494	68408.3
199.09796	68430.1
199.10098	43829.4
199.10399	19183.7
199.10701	4482.2
199.11848	863.2
199.12151	9688.8
199.12451	37615.4
199.12753	81997.4
199.13055	130410.9
199.13358	133881.2
199.13658	87813.4
199.1396	43448.2
199.14262	12655.3
199.14565	5009.8
200.127	3185.8
200.13004	8373.4
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200.13916	15325.4
200.1422	9787.5
200.14523	4109.2
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201.10631	11614.1
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201.11243	18199.5
201.11549	13937.0
201.11855	7543.6
201.12161	2643.4
211.12648	6521.4
211.12978	11259.3
211.13307	13547.2
211.13637	12002.1
211.13965	8078.1
211.14294	4427.6
211.15613	2564.4
211.15942	6099.7
211.16272	12849.7
211.16602	22878.6
211.1693	26886.6
211.17259	18917.9
211.17589	7833.9
211.17918	2840.0
213.13681	3670.0
213.14015	18006.4
213.14348	37222.2
213.14682	56409.9
213.15016	51113.9
213.1535	30820.9
213.15685	12145.9
213.16019	2463.3
215.12158	7243.5
215.12497	12922.8
215.12837	14543.8
215.13176	11255.4
215.13515	5977.0
219.11266	2950.8
219.11613	8407.8
219.11961	14637.4
219.12309	24151.0
219.12659	16510.4
219.13007	7700.9
219.13354	2921.1
221.12495	3073.7
221.12849	16927.5
221.13202	40527.4
221.13554	65942.6
221.13908	71025.7
221.14261	47453.3
221.14613	23778.2
221.14967	6148.5
221.1532	1141.8
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243.2146	28972.2
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337.22147	6778.2
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337.24805	11014.3
337.2547	4107.7
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351.276	4694.6
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351.29721	10062.9
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353.29929	28423.4
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353.32068	8517.0
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367.26093	2773.4
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367.29117	20702.3
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368.2756	8121.0
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371.20633	16714.7
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375.16794	1545.8
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375.19913	48950.3
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375.23035	2773.5
388.23413	4466.3
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388.25058	11411.9
388.25879	9414.6
388.267	4725.6
411.28952	6273.2
411.29846	11887.0
411.3074	15603.3
411.31638	14980.3
411.32532	10516.6
411.33429	5128.2
415.22205	2516.8
415.23111	7094.6
415.2402	18621.6
415.2493	29267.3
415.25839	29510.7
415.26746	18850.5
415.27655	7583.0
415.28564	2773.2
419.18967	623.0
419.19888	9566.7
419.2081	25549.5
419.21732	42615.3
419.22653	46850.6
419.23575	31738.3
419.24496	16391.8
419.25418	4719.2
420.20828	5303.2
420.21753	9785.8
420.22678	11912.0
420.23602	10114.8
420.24527	5747.5
459.24579	4972.2
459.25635	12521.5
459.26691	23795.3
459.2775	32062.5
459.28806	24819.8
459.29861	14279.4
459.3092	5063.1
463.2233	6660.2
463.23401	15372.1
463.24472	22707.4
463.25543	23460.4
463.26614	17235.1
463.27682	8699.0
463.28754	2891.9
464.23129	4948.3
464.24203	10742.1
464.25278	14123.6
464.26352	12636.1
464.27426	7676.6
503.27109	5634.6
503.2832	12468.8
503.29535	19138.2
503.30746	21089.2
503.31958	16877.5
503.3317	9465.4
503.34384	3456.7
507.24637	5390.1
507.25864	13659.1
507.2709	20597.1
507.28317	21135.4
507.29544	14977.7
507.30771	7127.7
525.34241	4785.5
525.35535	9574.3
525.36823	12065.7
525.38116	10437.7
525.3941	6019.4
639.33771	5904.1
639.35504	10008.7
639.37244	10999.8
639.38977	8639.0
639.4071	4852.3
798.40277	9869.3
798.427	55265.6
798.45123	179839.9
798.47546	349002.4
798.49963	526832.8
798.52386	529240.1
798.5481	352293.2
798.57233	183445.3
798.59656	56320.8
798.62079	8813.5
1301.66309	4114.0
1301.7135	9919.5
1301.76392	14809.3
1301.81445	15199.9
1301.86487	10784.7
1301.91528	4808.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000031S
PEPMASS=797.554334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 418.27) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000031S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000031S
SCANS=1856
ADDUCT=[M+H]+
EXACTMASS=796.5470339417091
FORMULA=N/A
SPLASH=splash10-05fr-0429000000-86f6408a463603616c0d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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58.38869	3004.3
79.05453	4809.5
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101.05956	6828.6
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119.0848	12760.4
121.10088	62678.1
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125.06004	2784.4
125.09586	4102.6
127.075	2833.8
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149.13181	85387.4
151.11212	21359.7
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157.10124	4261.8
159.11708	78193.0
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175.11218	3094.7
175.14735	67916.0
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184.05592	5558.6
184.07266	233738.8
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185.13326	20500.2
187.14694	17358.7
189.12686	3075.8
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195.10121	6684.3
195.13739	5440.5
197.11714	5249.2
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199.14813	30536.9
201.1631	40610.8
203.14169	11846.5
203.18015	3753.4
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215.17889	24792.4
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217.15948	5649.2
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221.15321	3105.6
223.14726	12000.0
225.16518	5398.1
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227.17824	34992.8
229.159	15268.2
229.19527	23491.0
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231.1725	5824.4
235.12944	5611.2
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241.15862	5056.5
241.19547	20023.5
243.13846	6312.0
243.17459	20124.0
245.15367	6115.7
245.19008	3137.2
247.13139	3253.8
249.14806	10703.0
255.17436	5090.7
255.20915	14892.8
257.15353	4429.4
257.18875	3793.3
257.22653	22945.2
261.14972	46193.7
263.16245	10959.2
271.16696	16724.7
273.21979	4745.0
275.16232	21304.1
279.20926	20846.0
281.1897	4533.4
281.22546	4269.8
283.24026	131899.0
289.17755	60808.8
297.22333	4173.9
299.20139	3661.2
303.19659	26303.6
307.24252	65021.8
309.26001	8344.6
315.19324	11894.9
315.23041	5144.6
319.23907	55009.9
325.25101	69635.7
335.23349	34229.9
337.25058	396185.0
338.2572	5882.3
343.26236	16967.8
353.24631	110706.2
355.26349	788237.8
356.26843	19014.8
371.25424	933906.5
372.25906	22290.2
373.27029	78533.5
389.27267	3446.0
447.20526	3574.0
447.34882	4001.6
465.21259	4101.3
532.94604	2958.6
754.66986	3197.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000031T
PEPMASS=805.546914
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 426.2626; sirius atomic difference: 23C, 38H, 7O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000031T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000031T
SCANS=1857
ADDUCT=[M+H]+
EXACTMASS=804.539614140228
FORMULA=N/A
SPLASH=splash10-0mei-0941000000-de7a3ec6b5de8c2bdb36
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.08387	9368.8
101.05997	10526.5
105.07004	130370.3
106.07334	4729.5
107.08569	387807.0
108.08895	16209.9
109.02853	5780.6
109.06499	152178.1
109.10136	410877.2
110.06831	5804.0
110.10471	17454.8
111.04422	19818.4
111.0806	154218.0
111.08451	7545.6
111.11699	21686.0
113.05987	169901.0
113.0962	56969.1
113.96976	4292.0
114.06313	9412.9
115.07547	18389.4
117.07001	7856.0
117.41935	4230.9
119.08575	182191.0
120.08887	7868.3
121.06497	47168.4
121.10133	417852.2
122.10452	17950.1
123.0806	244435.2
123.11697	322053.4
124.08403	9751.7
124.12038	9969.0
125.05984	25269.5
125.09628	436395.0
126.09967	6212.0
127.0755	73066.5
127.11193	28222.5
128.07861	6899.2
129.09102	14096.8
131.07031	15850.9
131.08571	58456.1
132.28743	4314.0
133.08612	5157.2
133.10136	266375.9
134.10469	18770.9
134.87451	5010.5
135.0806	51825.1
135.11697	261701.9
136.12053	23328.0
137.06004	14598.0
137.09628	360752.4
137.13263	74827.1
138.09969	13894.1
139.07545	96826.7
139.11192	264533.1
141.05473	23638.7
141.09116	38663.3
143.08569	16810.4
143.10687	75146.3
145.10139	110973.5
146.10477	6267.3
147.08083	10080.7
147.117	331912.8
148.12044	13910.3
149.06007	15577.5
149.09634	67441.8
149.13275	213087.0
150.09988	5496.6
150.13605	9542.1
151.07568	90681.9
151.11194	102809.2
151.14844	34281.6
153.09123	138194.2
153.1277	41806.6
154.09467	9687.9
155.10686	83696.9
157.10136	46649.8
157.12256	11426.8
159.08051	8436.0
159.11713	111079.5
160.12029	9228.3
161.09648	34340.5
161.13275	328039.1
162.13629	23204.3
163.11205	141495.0
163.14841	630356.9
164.11522	9382.0
164.15178	24501.3
165.09134	17172.2
165.12776	82796.9
165.1638	24190.7
167.07068	45575.0
167.10695	20300.7
167.14288	22500.6
169.08611	22175.9
169.10179	13243.2
169.14735	4857.2
171.10175	84059.4
171.11705	77126.7
173.09627	12457.8
173.1328	177052.3
174.13597	12705.9
175.11208	36397.2
175.14844	261053.8
176.11543	6301.9
176.15158	21925.3
177.09125	18573.0
177.1277	61391.6
177.16402	321115.9
178.13104	6622.9
178.16765	17993.2
179.07091	6719.7
179.10687	195388.4
179.1432	125762.6
180.11	11322.3
180.14655	7191.5
181.08633	8219.8
181.12256	841450.2
181.15877	81620.6
182.12579	58005.5
182.16225	5941.7
183.1171	20833.5
185.08098	50851.5
185.09637	4510.6
185.11783	12284.6
185.13263	106728.1
187.11206	24078.8
187.14836	388774.6
188.15181	25451.2
189.09117	9764.0
189.12756	53543.1
189.16402	130453.0
190.16748	12063.3
191.10693	75908.5
191.14333	75624.5
191.17955	41050.0
193.12241	39140.4
193.15895	102664.2
193.19489	6607.0
194.16223	10983.6
195.1017	14772.8
195.1167	11211.0
195.13818	11075.8
195.17451	58135.2
196.17767	6785.9
197.0811	5319.9
197.11746	40329.3
197.13239	31438.1
197.15408	21128.9
199.11234	6428.1
199.13341	48233.2
199.14824	93302.8
201.12796	26032.0
201.16394	128199.0
202.16718	6267.9
203.10776	6482.2
203.14334	116881.2
203.17978	466186.3
204.18335	40118.6
205.08633	9061.7
205.12271	14157.3
205.15898	357209.8
205.19533	32477.6
206.16202	31789.5
207.10175	17881.4
207.13815	20761.9
207.17458	26973.2
209.11746	65019.4
209.13307	8207.5
209.15378	25901.1
210.12132	5450.3
211.1124	4978.2
211.1331	7605.9
211.14853	45513.8
211.1696	58091.2
212.17308	9063.8
213.1282	30250.1
213.16397	103207.3
214.1671	8103.0
215.14351	23917.2
215.17989	153472.0
216.18343	17931.0
217.12289	37272.9
217.1591	46904.2
217.1954	54930.0
218.16254	5707.1
218.19902	5745.0
219.13847	43250.8
219.17496	55536.8
221.1179	10037.9
221.15417	61920.9
221.19041	446653.0
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222.19377	36030.8
223.09653	10067.5
223.14886	22657.6
223.16963	250812.1
224.17299	19546.1
225.1123	30064.8
225.16415	55849.1
226.16719	6219.5
227.12776	13661.8
227.14374	24240.0
227.17978	157441.6
228.18372	14696.5
228.53023	6047.0
229.12283	8940.8
229.15903	15307.0
229.19554	128772.6
230.19925	7382.9
231.13853	60315.1
231.17474	71566.7
231.21107	18204.5
232.14203	6555.5
232.17778	7953.5
233.11729	6327.3
233.15372	8964.3
233.19029	70986.7
234.19385	6121.0
235.13394	23046.1
235.1694	15883.4
237.14883	16531.8
237.16397	14795.6
237.18529	23170.9
239.18134	42355.3
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240.18419	5803.3
240.20433	25106.2
241.15907	17120.2
241.19557	59356.3
243.12369	8457.6
243.17465	51867.6
243.21086	38404.3
245.1178	35726.8
245.15414	40836.0
245.19048	130706.2
246.19373	10068.4
247.13361	28038.4
247.17	13943.5
247.20639	35200.0
249.14911	33317.7
249.16069	6283.8
249.18513	37698.1
251.18004	16455.9
251.20087	14397.7
253.14354	8630.2
253.19551	60695.2
254.19978	4577.9
255.13882	18321.8
255.17499	16070.9
255.21089	37953.2
256.21381	7303.7
257.01236	5775.5
257.19	29513.3
257.2269	15834.6
258.22906	6564.1
259.17014	13394.1
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261.18527	37063.8
261.22192	9785.7
262.18942	6220.5
263.1282	49099.9
263.16492	24444.4
263.17813	6529.3
263.20108	26537.5
265.14404	15885.1
265.19522	18175.7
267.15991	9343.6
267.19608	19689.7
267.21115	33496.4
269.19061	19258.2
269.22681	59624.1
270.22983	7586.4
271.20584	66867.6
271.24268	34811.6
272.24548	7314.3
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273.22165	16212.8
274.15222	9627.9
275.20111	12964.5
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277.19464	5965.8
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279.21112	16786.0
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291.23166	5639.8
292.16254	7472.2
293.21213	8598.1
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295.22815	6960.8
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297.22202	9244.7
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298.26196	6362.8
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301.21707	11639.8
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305.24722	6893.4
307.22687	18227.7
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317.24777	12562.3
318.21512	6880.8
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321.22189	9005.0
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325.25323	68665.0
326.25674	9141.1
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328.27124	22053.3
329.1756	6307.5
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331.18985	9857.1
331.26462	21435.5
335.22214	57575.4
335.27145	5390.7
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337.28845	6794.4
339.18057	6749.2
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343.26361	174714.7
344.2673	21591.1
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345.27933	93231.2
345.29971	7349.6
347.18637	21612.8
347.25781	10542.5
349.2908	6128.2
351.26855	6507.0
353.28485	12884.6
355.30017	10612.3
357.27982	6953.2
361.27594	7914.4
365.28445	21200.0
367.26401	16996.4
367.3002	32807.7
368.30548	5726.3
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369.31531	8182.2
371.29544	17052.6
373.23679	5228.9
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381.31586	31702.7
383.29547	34956.2
384.29953	5389.5
385.27417	69858.1
385.31143	19977.9
386.27826	10004.7
389.32132	18565.9
390.77814	6248.0
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395.33093	5872.4
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399.32703	28850.9
401.30646	16760.4
403.28448	63291.6
404.28885	10310.1
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408.33536	21445.3
411.32617	11117.0
413.34317	10842.1
415.35773	10910.2
417.33685	21087.2
425.34195	232855.6
426.34546	47042.7
427.32239	5167.8
429.3374	8538.2
439.32071	7294.9
443.35248	253824.3
444.35684	42478.2
445.33081	8308.0
447.34708	8211.9
448.34308	7594.6
451.35638	6010.0
453.30087	5294.8
455.27847	6849.4
461.36316	182463.9
462.36667	35194.3
471.38089	5911.5
491.38876	12304.2
495.3114	31010.0
509.40018	18133.3
511.37744	6974.5
513.32257	39747.2
514.32629	16594.7
515.23047	5138.9
519.38483	6251.6
527.41046	15338.2
531.33246	80298.3
532.3363	13724.6
537.39429	13442.3
545.42194	14559.0
549.3443	5151.6
555.4082	7766.0
573.41547	8523.0
605.4574	13016.7
623.46735	23383.2
641.479	11151.9
669.43805	7195.1
677.49396	7603.1
687.44818	32160.2
688.45032	9388.8
689.46454	8983.4
733.50861	12176.8
751.51318	27771.4
769.52692	30644.7
770.53162	6213.3
787.53369	30430.1
788.54065	8674.1
805.54681	102849.0
806.54968	29860.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000031U
PEPMASS=806.58189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 427.2976; sirius atomic difference: 18C, 41H, 3N, 8O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000031U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000031U
SCANS=1858
ADDUCT=[M+H]+
EXACTMASS=805.574589994138
FORMULA=N/A
SPLASH=splash10-0a6s-0962110000-cd857312d1319cda22e4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.07	27282.8
107.03626	2123.5
107.08567	99714.1
108.08891	4900.9
109.06493	33637.7
109.10136	111948.5
110.10477	5196.4
111.0442	8768.0
111.08059	30183.2
113.05992	10801.2
113.09621	11457.9
115.07534	11979.4
117.06992	5696.5
119.08568	57680.5
120.08902	3612.3
121.06503	8395.7
121.10134	83576.7
122.10461	6249.0
123.08054	43682.3
123.11697	69889.8
124.12037	3845.7
124.42294	2234.5
125.05986	7996.1
125.09628	71450.4
126.09977	2512.8
127.07547	17195.5
127.11202	17028.9
129.09113	6413.6
131.08562	16551.7
133.10136	69568.0
134.10446	6491.7
135.08061	15369.6
135.117	59769.1
137.09631	71380.4
137.13272	31844.7
138.09941	3571.8
138.13635	3359.5
139.07573	11578.0
139.10681	4302.0
139.11188	53603.0
140.11543	2649.1
141.05484	2583.8
141.08582	2027.1
141.09123	9350.6
141.12761	7771.8
143.07059	2233.3
143.0858	4798.9
143.20445	2356.2
145.10133	28146.4
147.11697	95600.7
148.12013	7435.8
149.06004	5876.0
149.09645	15187.9
149.13272	151701.9
150.13608	8373.2
151.07556	24685.0
151.11198	38539.2
151.14819	14670.8
152.11525	2515.8
153.09131	48409.1
153.12755	11904.3
155.10692	19564.9
157.10143	13747.5
157.12271	4034.9
159.11716	33800.2
160.12038	2769.1
161.09633	4403.5
161.13272	61088.0
162.1357	3759.6
163.11192	17694.3
163.14156	3038.4
163.14838	59454.5
164.15129	3770.2
165.09146	5705.8
165.12761	72291.2
165.16377	6766.6
166.13084	6248.3
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167.10667	10180.3
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168.1465	3431.5
169.12256	9243.0
171.10181	36495.3
171.11708	19048.2
173.13272	52552.3
174.13606	4140.9
175.11237	11026.0
175.14841	59119.1
176.1516	5251.8
176.58687	2345.6
176.67773	2628.6
177.12761	19234.5
177.16403	87931.7
178.16721	6748.7
179.10672	13808.8
179.1433	37567.0
181.08604	7411.0
181.1225	15695.9
181.15871	17299.7
183.11688	7979.7
183.1382	20346.6
185.08105	16205.2
185.11714	5565.5
185.13258	21821.7
187.11194	4107.3
187.14838	97581.2
188.15157	6168.2
189.09116	2454.9
189.12746	14225.6
189.16397	115458.9
190.16747	11316.8
191.10686	2579.5
191.14333	21777.2
191.17963	38084.3
192.147	3340.0
192.18332	3481.2
193.12231	12778.4
193.15887	16869.7
195.10147	3710.2
195.13797	9344.0
195.17433	10031.3
197.11743	6322.8
197.13309	7290.1
197.15369	18215.0
199.09581	3112.0
199.14813	18257.7
201.12794	9001.8
201.16394	76872.1
202.16759	5050.5
203.10672	2655.5
203.14342	25696.0
203.1797	36353.7
204.18279	5534.6
205.15903	95907.4
205.19514	4394.7
206.16231	8763.1
207.10175	9175.8
207.13799	7640.2
207.17464	168529.2
208.17805	8965.0
209.11778	3746.0
209.15392	7607.2
209.19002	10112.7
211.13333	4902.1
211.14824	12001.9
212.15237	2903.7
213.11241	17070.0
213.16403	58897.7
214.16792	4679.2
215.14346	5651.1
215.17982	35323.4
216.18369	3319.4
217.12248	6832.3
217.15891	13898.6
217.19563	23004.3
219.13853	14491.9
219.17471	49188.0
220.17805	3348.0
221.11739	4844.9
221.15382	25574.2
221.19043	31723.4
222.19371	4408.8
223.14882	3429.1
223.16972	48612.7
224.17273	6440.3
225.1125	26376.7
225.16406	11555.8
225.18532	169329.9
226.18864	16417.6
227.14395	3428.5
227.17972	28583.7
228.18306	2275.9
229.15903	8707.2
229.19547	23695.7
230.19872	4789.9
231.17487	45393.6
231.21101	7075.0
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END IONS

BEGIN IONS
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PEPMASS=812.635437
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.6318
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 433.3511) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000031X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000031X
SCANS=1861
ADDUCT=[M+H]+
EXACTMASS=811.62813701
FORMULA=N/A
SPLASH=splash10-0a4j-1931000000-349fdb302d81f5ba1178
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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866.49188	240.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000031Y
PEPMASS=814.63031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 435.346; sirius atomic difference: 30C, 45H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000031Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000031Y
SCANS=1862
ADDUCT=[M+H]+
EXACTMASS=813.623010058594
FORMULA=N/A
SPLASH=splash10-0zgi-0952100100-80425f566a07ee4700f2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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906.66772	30.0
1099.63147	46.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000031Z
PEPMASS=822.572849
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 443.2885; sirius atomic difference: 19C, 37H, 7N, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000031Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000031Z
SCANS=1863
ADDUCT=[M+H]+
EXACTMASS=821.565549424947
FORMULA=N/A
SPLASH=splash10-023c-0951100000-e14860a78f11a5c66ef9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.53271	1891.8
105.06988	12229.5
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125.05977	4104.0
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129.09088	2520.5
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133.1012	26317.7
135.08034	7069.3
135.11682	36219.8
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137.13257	10535.6
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153.091	16853.2
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199.14807	9200.3
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215.14311	3948.3
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217.15901	8253.4
217.19537	11155.3
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224.17245	4578.9
225.11198	6877.6
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243.17427	7798.8
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770.52521	3957.8
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805.54718	26028.7
806.54639	5054.6
813.06903	2262.8
823.49481	9361.7
END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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INCHI=N/A
INCHIAUX=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000322
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000322
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 454.2953) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000323
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000323
SCANS=1867
ADDUCT=[M+H]+
EXACTMASS=832.57230753
FORMULA=N/A
SPLASH=splash10-00di-0129400010-6409492f24bdc1515ced
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1927.8772	36.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000324
PEPMASS=836.552008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 457.2677; sirius atomic difference: 29C, 35H, 3N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000324
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000324
SCANS=1868
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-00xr-0941000000-825ae54933f5df4d67ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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437.34222	4310.7
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567.44055	4443.4
568.44531	2162.5
635.56964	2251.9
650.22479	1903.6
865.37396	2766.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000325
PEPMASS=849.569609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 470.2853; sirius atomic difference: 25C, 42H, 8O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000325
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000325
SCANS=1869
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FORMULA=N/A
SPLASH=splash10-0umr-0529000000-d4fc673c4319a9b719cd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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423.81345	1711.0
841.58759	1881.0
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000328
PEPMASS=862.613342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 483.329; sirius atomic difference: 23C, 49H, 1N, 9O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000328
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000328
SCANS=1872
ADDUCT=[M+H]+
EXACTMASS=861.606042285156
FORMULA=N/A
SPLASH=splash10-0ika-1953330020-195a9d0589c34896a7b4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000329
PEPMASS=862.619019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.1309
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 483.3347; sirius atomic difference: 23C, 49H, 1N, 9O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000329
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000329
SCANS=1873
ADDUCT=[M+H]+
EXACTMASS=861.61171855
FORMULA=N/A
SPLASH=splash10-052b-1931000000-13329f01f5b398852b98
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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COLLISION_ENERGY=45.0
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SEQ=*..*
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NAME=Candidate bile acid C23_dihydroxy (delta mass 486.3351) [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032A
SCANS=1874
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EXACTMASS=864.61207734
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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873.77783	14.0
881.92419	33.0
940.94611	29.0
1029.52478	12.0
1105.47644	17.0
1192.96118	13.0
1203.99207	24.0
1239.43384	11.0
1296.64734	26.0
1300.80396	19.0
1329.73877	16.0
1345.49939	18.0
1481.46521	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000032B
PEPMASS=889.478266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 510.194) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000032B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032B
SCANS=1875
ADDUCT=[M+H]+
EXACTMASS=888.470966193075
FORMULA=N/A
SPLASH=splash10-000i-4941100000-b58eb21549ae49f53b06
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.0526	1905.0
67.05312	7737.7
67.05365	14921.5
67.05417	21733.1
67.05469	19343.1
67.05521	11635.8
67.05573	4602.0
67.05625	1931.4
69.03146	664.3
69.03201	6192.8
69.03255	16019.0
69.0331	26555.6
69.03364	29293.1
69.03418	19974.7
69.03473	10358.1
69.03527	3025.6
69.03581	1776.0
69.06803	1664.7
69.06858	6065.8
69.06912	12160.9
69.06966	18490.3
69.07021	17673.5
69.07076	10805.4
69.0713	4481.8
69.07185	1819.6
71.01088	1054.6
71.01144	2650.6
71.01202	5170.6
71.01258	6719.5
71.01315	6052.1
71.01372	3732.8
71.01428	1440.6
71.04554	1924.2
71.0461	4789.5
71.04668	7810.2
71.04724	24992.2
71.04781	84941.2
71.04838	171302.7
71.04895	262493.4
71.04951	257489.9
71.05008	164200.2
71.05065	77471.2
71.05122	20142.8
71.05179	4977.5
71.05235	4093.4
71.05293	3002.7
71.05345	5433.5
71.05402	383.1
72.85963	1050.6
72.86023	2249.1
72.86082	2930.9
72.8614	2542.3
72.862	1381.2
73.0261	39.3
73.02669	3393.1
73.02728	11718.2
73.02787	20528.3
73.02847	25609.2
73.02905	18776.8
73.02965	10295.8
73.03024	2985.5
73.03083	1423.8
74.77112	1092.8
74.77174	2224.8
74.77235	2987.1
74.77296	2899.8
74.77357	1979.1
75.04165	606.6
75.04227	4872.4
75.04288	15802.8
75.0435	27459.3
75.04411	35662.2
75.04473	27608.6
75.04535	15954.2
75.04596	4954.2
75.04658	549.6
79.05238	1495.4
79.05305	3215.2
79.05371	4645.6
79.05438	4784.5
79.05505	3491.5
79.05571	1647.0
81.03226	1670.5
81.03295	2768.8
81.03365	3098.6
81.03434	2384.2
81.03503	1119.5
81.06622	1530.9
81.0669	2585.1
81.0676	9165.6
81.06829	32192.9
81.06898	64428.2
81.06967	97524.9
81.07037	93054.7
81.07106	58627.4
81.07175	26401.9
81.07244	6889.0
81.07314	2553.3
81.07378	3057.5
81.07447	6177.2
81.07516	1617.7
83.04578	1841.3
83.04649	8677.1
83.04721	33670.1
83.04793	77975.6
83.04865	125876.5
83.04936	138445.3
83.05008	94729.8
83.0508	49556.4
83.05151	14484.6
83.05223	3723.7
83.05295	1840.0
83.08311	1715.0
83.08383	6044.7
83.08455	11547.2
83.08527	16948.1
83.08598	16079.8
83.08671	10193.9
83.08743	4768.9
83.08814	1661.1
85.02225	277.1
85.02299	3998.1
85.02374	9478.6
85.02448	12601.0
85.02523	19162.4
85.02597	62757.5
85.02672	211055.1
85.02746	402174.4
85.0282	587033.4
85.02895	531884.6
85.02969	328943.1
85.03043	141801.2
85.03117	38970.1
85.03192	13341.3
85.03266	11202.9
85.03341	5049.5
85.03415	4300.1
85.06239	1137.5
85.06314	3125.3
85.06388	5892.5
85.06463	7550.5
85.06537	6796.8
85.06612	4199.2
85.06686	1597.0
86.0582	1155.9
86.05896	2812.8
86.05972	4315.6
86.06047	4754.3
86.06123	3914.1
86.06199	2425.5
86.06274	1105.4
87.0416	1657.5
87.04237	7313.2
87.04314	13882.5
87.04391	19470.0
87.04469	16171.6
87.04546	9500.9
87.04623	3300.5
87.047	1273.4
91.05211	2016.8
91.05293	4332.3
91.05376	6264.0
91.05458	6448.9
91.0554	4728.6
91.05623	2299.9
91.14692	1590.2
91.14775	2759.6
91.14857	3223.8
91.1494	2645.9
91.15022	1439.8
93.06635	1131.7
93.0672	6569.7
93.06805	22939.6
93.0689	43024.5
93.06976	61286.4
93.07061	52760.4
93.07146	31691.6
93.07231	12143.5
93.07316	2856.4
93.07401	1044.9
95.04588	2612.4
95.04676	14153.2
95.04764	33755.6
95.04852	55094.6
95.04939	59957.4
95.05028	40498.7
95.05116	20953.1
95.05203	6122.0
95.05291	1363.3
95.0811	891.1
95.08199	3493.6
95.08286	16254.6
95.08374	53343.6
95.08462	94024.9
95.0855	125592.6
95.08638	100441.9
95.08726	59227.1
95.08813	20848.7
95.08902	5376.1
95.0899	1541.7
97.02522	1025.7
97.02612	3095.9
97.02703	6354.6
97.02794	13002.4
97.02885	12881.5
97.02975	8022.1
97.03065	3384.0
97.03156	1219.2
97.06142	635.2
97.06233	5066.7
97.06324	13340.4
97.06415	22185.3
97.06505	25291.8
97.06596	17473.5
97.06686	9061.2
97.06777	2162.0
97.09776	912.9
97.09866	2619.0
97.09957	7614.6
97.10048	12969.1
97.10139	15440.5
97.10229	10755.3
97.1032	5367.4
97.10411	2057.5
99.04058	2663.0
99.04152	13070.9
99.04245	30436.6
99.04339	49127.7
99.04432	52779.8
99.04526	35554.4
99.04619	18228.5
99.04713	5578.5
99.04806	1992.7
101.05608	1071.7
101.05704	3467.6
101.05801	10782.1
101.05897	17500.0
101.05993	20196.2
101.06089	14347.8
101.06186	7640.5
101.06282	1754.2
103.03629	1407.3
103.03728	3328.6
103.03828	4956.1
103.03927	5177.6
103.04026	3948.8
103.04125	2214.1
105.06602	2117.7
105.06704	11515.3
105.06806	30859.0
105.06908	51561.8
105.0701	59864.0
105.07112	42208.9
105.07214	22721.9
105.07317	6772.9
105.07419	1768.5
107.08074	793.7
107.08179	7089.1
107.08284	29151.7
107.08389	61027.0
107.08495	95098.3
107.08599	95364.3
107.08704	61919.5
107.0881	30463.9
107.08914	9135.4
107.09019	2468.3
109.02447	1032.0
109.02554	2649.8
109.02663	6073.7
109.0277	11150.1
109.02879	13437.0
109.02986	7017.9
109.03094	3624.5
109.03202	1173.6
109.06117	1377.2
109.06226	4740.2
109.06333	10390.2
109.06441	16199.7
109.0655	15762.0
109.06657	9731.2
109.06766	4099.4
109.06873	1535.2
109.0925	290.6
109.09358	6407.2
109.09466	2994.0
109.09574	2835.4
109.09678	5565.9
109.09786	21254.9
109.09895	69837.9
109.10002	125105.0
109.1011	170854.3
109.10218	140747.4
109.10326	83890.7
109.10435	31270.9
109.10542	8772.0
109.10651	2997.8
109.10759	1616.1
111.03799	2755.5
111.0391	3107.5
111.04021	12561.3
111.04132	47986.9
111.04243	98607.1
111.04354	151813.4
111.04465	149510.3
111.04576	96017.7
111.04687	46102.7
111.04798	13316.9
111.04909	4184.1
111.0502	2714.7
111.05131	1328.8
111.07802	1310.5
111.07912	2910.9
111.08024	4250.2
111.08134	4591.1
111.08246	3743.8
111.08356	2232.7
111.11465	1303.6
111.11577	3011.2
111.11688	4128.0
111.11799	3756.1
111.1191	2190.4
113.05547	638.6
113.05661	6314.5
113.05775	16534.3
113.05889	27614.8
113.06003	30678.3
113.06116	20713.3
113.06231	10452.1
113.06345	2501.3
117.04978	1302.2
117.05099	3161.6
117.05219	9729.6
117.05338	16961.4
117.05459	22427.1
117.05579	18454.0
117.05699	11310.4
117.05819	4445.1
117.05939	1467.7
119.07986	2278.7
119.08109	7387.8
119.08232	29274.5
119.08356	66873.8
119.08479	107208.2
119.08602	114733.9
119.08725	76967.3
119.08849	39289.2
119.08971	11383.9
119.09095	3238.3
119.09218	1814.7
121.06098	2130.6
121.06225	4824.7
121.06351	9763.3
121.06477	14245.3
121.06604	12264.5
121.0673	5664.6
121.06857	2524.3
121.09626	3416.4
121.09752	17680.3
121.09879	50420.9
121.10004	85660.9
121.10131	104593.9
121.10258	77072.9
121.10384	43437.4
121.1051	14169.7
121.10637	4731.8
121.10763	2784.5
121.10889	2214.5
123.07632	1585.7
123.07761	4177.3
123.07891	10061.2
123.08021	14319.7
123.0815	12295.5
123.08279	7338.5
123.08409	2719.9
123.08539	1005.2
123.11116	538.8
123.11245	4649.8
123.11375	19746.5
123.11504	39233.1
123.11634	58542.3
123.11764	53534.9
123.11893	32953.5
123.12022	14076.4
123.12152	3608.8
123.12282	1233.7
125.0549	1237.4
125.05623	3365.2
125.05756	8878.2
125.05888	14815.8
125.0602	17249.0
125.06153	12364.5
125.06286	6637.7
125.06419	1918.4
125.09071	1192.8
125.09204	2986.4
125.09337	8198.8
125.0947	14306.8
125.09602	18908.8
125.09734	15528.1
125.09867	9193.1
125.1	3231.7
125.10133	1494.9
127.0339	1295.2
127.03526	8710.8
127.03661	22652.0
127.03797	37934.4
127.03933	43082.5
127.04069	29752.7
127.04205	15644.5
127.0434	4373.2
127.04476	1149.7
127.10869	1483.8
127.11005	2740.4
127.11141	3391.4
127.11277	2949.5
127.11413	1736.0
129.04919	13808.6
129.05058	59934.2
129.05197	168171.6
129.05336	283579.0
129.05475	349023.7
129.05614	259607.4
129.05754	147720.7
129.05893	49256.4
129.06032	15501.9
129.06171	6338.9
129.0631	2510.9
131.06607	1480.4
131.06749	3665.7
131.06891	6105.4
131.07034	7156.5
131.07176	6009.9
131.07318	3565.4
131.0746	1486.1
131.08101	3419.0
131.08243	11341.6
131.08385	19790.3
131.08528	23528.7
131.0867	16933.4
131.08812	9411.2
131.08954	3459.5
131.09097	851.4
133.06198	1942.1
133.06343	4024.5
133.0649	5223.7
133.06635	4647.1
133.06779	2795.1
133.06926	985.2
133.09534	1494.5
133.09679	7772.2
133.09825	27055.2
133.0997	48792.9
133.10117	66038.9
133.10262	53110.4
133.10406	31239.3
133.10553	11068.3
133.10698	2809.1
133.10844	808.8
135.07555	951.4
135.07703	5969.7
135.07852	12381.2
135.08002	18838.4
135.0815	17638.8
135.08299	10896.4
135.08447	4734.2
135.08597	1708.7
135.11095	2212.0
135.11244	14983.3
135.11392	43159.5
135.11542	73180.8
135.11691	86892.1
135.11839	62131.5
135.11989	34098.8
135.12137	10970.3
135.12286	3598.0
135.12436	1652.7
137.05457	1826.3
137.05609	4123.1
137.0576	9493.6
137.05913	15311.2
137.06065	15568.8
137.06216	10048.4
137.06369	4029.0
137.06522	1512.4
137.09261	1859.8
137.09413	4465.7
137.09564	6640.9
137.09717	6662.6
137.09869	4492.5
137.10022	1886.5
137.12724	1731.1
137.12877	8217.3
137.13028	16575.2
137.13181	24862.4
137.13333	23418.4
137.13486	14630.4
137.13638	6573.9
137.13789	1513.5
139.07111	2359.7
139.07266	8227.6
139.07422	14470.3
139.07578	17864.4
139.07732	13381.2
139.07887	7601.0
139.08043	1913.4
141.05144	1293.3
141.05302	2750.0
141.05461	3650.9
141.0562	3341.0
141.05779	2081.7
143.06631	2495.1
143.06793	5639.8
143.06956	11461.9
143.07118	12045.7
143.0728	7529.6
143.07443	3959.7
143.07605	2009.4
143.0793	1963.4
143.08092	3744.4
143.08253	8232.8
143.08417	13487.9
143.08578	15419.4
143.0874	11315.0
143.08904	5095.7
143.09065	2320.3
145.04327	713.5
145.04492	5119.6
145.04659	15335.2
145.04823	26232.2
145.0499	31992.0
145.05156	23190.9
145.05321	12714.4
145.05487	3737.9
145.05652	875.9
145.09445	673.0
145.09612	10338.4
145.09776	33440.9
145.09943	57827.2
145.10107	72908.5
145.10274	55002.1
145.1044	31790.8
145.10605	10822.4
145.10771	3572.3
145.10938	1760.2
147.0582	1870.5
147.05989	12989.2
147.06157	45719.4
147.06326	82012.5
147.06496	111537.4
147.06665	91041.5
147.06834	53981.9
147.07004	20340.3
147.07172	5906.8
147.07341	2110.8
147.07532	2116.9
147.07701	5519.6
147.0787	11643.9
147.0804	13751.2
147.08209	10829.9
147.08379	6441.8
147.08546	2420.3
147.10901	1567.3
147.1107	4535.7
147.1124	17783.9
147.11409	40113.5
147.11578	64210.4
147.11748	68052.4
147.11917	45085.9
147.12085	22593.4
147.12254	6405.1
147.12424	1954.0
149.09158	2355.9
149.09331	8836.1
149.09503	15604.5
149.09676	18344.6
149.09848	13096.3
149.10022	7180.6
149.10194	1770.8
149.12422	1464.3
149.12595	4959.7
149.12767	21843.3
149.12939	57159.4
149.13113	94897.1
149.13286	110965.8
149.13458	78926.7
149.13631	43011.2
149.13803	13076.6
149.13976	3386.3
149.14149	1197.4
151.07027	1237.1
151.07202	3561.9
151.07378	6281.8
151.07555	7676.4
151.0773	6736.9
151.07907	4180.9
151.08083	1704.5
151.10724	2436.0
151.10901	7325.8
151.11076	12398.2
151.11252	14839.6
151.11429	10703.3
151.11604	4575.6
151.11781	1790.2
153.04723	1488.6
153.04903	7944.7
153.05083	27857.9
153.05261	50912.3
153.05441	70538.5
153.05621	58994.3
153.058	35254.2
153.0598	13346.7
153.0616	3192.9
153.06339	753.0
155.0817	2703.6
155.08353	4778.8
155.08536	6119.7
155.08719	5668.5
155.08904	3664.9
155.09087	1456.8
157.04298	798.5
157.04485	6282.9
157.04671	14628.6
157.04857	23714.9
157.05045	24250.8
157.05231	15470.3
157.05417	7221.3
157.05605	1669.8
157.08418	1278.5
157.08604	2665.0
157.08792	4278.1
157.08978	5274.7
157.09164	1100.8
157.09329	519.9
157.09515	4119.9
157.09703	16706.7
157.09889	31924.0
157.10075	46271.5
157.10263	40553.0
157.10449	24423.6
157.10635	9735.0
157.10823	2044.2
158.81015	940.1
158.81204	3422.0
158.81395	5977.1
158.81584	6701.5
158.81773	5169.3
158.81964	2753.1
158.82153	1094.1
158.87469	2012.6
158.87659	3363.4
158.87849	4115.0
158.88039	3836.7
158.88228	2675.2
158.88419	1241.5
159.05904	1228.8
159.06094	3691.1
159.06284	9553.1
159.06474	14470.1
159.06665	13278.0
159.06854	8032.0
159.07045	3453.4
159.07236	1481.3
159.07616	2521.6
159.07806	3666.1
159.07996	3994.5
159.08186	3210.5
159.08377	1759.1
159.10835	1914.7
159.11026	6509.0
159.11217	26131.2
159.11407	55604.1
159.11597	87079.2
159.11787	87170.0
159.11978	55879.7
159.12167	26710.4
159.12358	7484.2
159.12549	2340.7
161.09074	1478.9
161.0927	7856.3
161.09464	14451.7
161.09657	18616.2
161.09851	14266.0
161.10045	8419.1
161.10239	1939.6
161.12338	149.7
161.12532	4502.7
161.12727	21597.2
161.12921	49242.2
161.13115	79095.7
161.13309	83771.1
161.13503	56070.3
161.13696	28775.0
161.1389	9208.9
161.14084	3598.8
161.14278	2474.7
163.05301	1594.0
163.05498	2763.9
163.05696	8987.0
163.05893	15713.1
163.0609	17984.2
163.06288	12445.6
163.06485	6616.6
163.06683	1996.3
163.10632	2437.6
163.10831	7673.1
163.11028	13131.3
163.11224	15253.6
163.11423	10332.8
163.1162	4285.2
163.11818	1474.3
163.13957	371.3
163.14154	5684.3
163.14351	23188.6
163.14549	44138.5
163.14746	63369.4
163.14944	55220.5
163.15141	33651.1
163.1534	13969.7
163.15536	4028.6
163.15735	1421.0
165.08359	1223.4
165.08559	2976.1
165.0876	8263.0
165.08961	13656.5
165.09163	15690.4
165.09364	10614.1
165.09566	5156.5
165.09766	2124.5
167.06418	1073.7
167.06622	3011.0
167.06827	5049.6
167.07031	5808.3
167.07237	4749.9
167.07442	2688.7
167.07646	998.9
169.08479	1694.9
169.08688	3227.9
169.08897	3825.4
169.09105	3081.8
169.09314	302.0
169.09456	3402.7
169.09663	12676.8
169.09872	21904.9
169.10081	28090.8
169.10289	21355.7
169.10498	12049.1
169.10707	3639.4
169.10915	1011.7
171.05743	878.0
171.05956	5019.8
171.06168	13246.1
171.0638	22238.5
171.06592	24531.4
171.06804	16228.3
171.07016	7854.6
171.07228	1729.0
171.10835	609.9
171.11047	4128.1
171.11259	15263.5
171.11472	27985.9
171.11684	38807.9
171.11896	32033.7
171.12108	18818.9
171.1232	6599.1
171.12534	1167.8
173.07777	2649.2
173.07994	4620.1
173.08209	5404.4
173.08426	4376.4
173.08641	2424.7
173.08858	1522.7
173.09073	3016.3
173.0929	6929.8
173.09505	11420.1
173.09721	11918.1
173.09938	5958.6
173.10153	2942.0
173.1037	923.6
173.12308	1975.7
173.12524	5730.2
173.12741	21081.2
173.12956	43213.0
173.13173	66075.5
173.13388	64447.3
173.13605	40887.8
173.1382	18871.1
173.14037	4724.0
173.14253	998.2
175.07036	1208.7
175.07256	2744.9
175.07475	3670.1
175.07695	3382.6
175.07915	2155.5
175.10551	1540.3
175.10771	3963.9
175.10991	6423.4
175.11211	7284.7
175.1143	5967.3
175.1165	3421.1
175.1187	1220.7
175.14018	4602.3
175.14238	21632.8
175.14458	45990.5
175.14677	71777.9
175.14897	72477.9
175.15117	47463.7
175.15338	23766.5
175.15558	7338.5
175.15778	1844.8
177.08415	1904.8
177.08638	4237.5
177.08862	6640.2
177.09085	7626.0
177.09308	6471.4
177.09532	3937.0
177.09755	1570.9
177.15729	6503.6
177.15952	19258.2
177.16176	32895.8
177.164	38114.7
177.16623	26927.4
177.16847	14682.7
177.1707	4784.5
177.17294	1976.2
179.09879	2271.1
179.10106	6586.4
179.10333	13500.2
179.10561	20218.6
179.10788	18426.2
179.11015	11202.3
179.11243	4475.9
179.1147	710.8
183.05875	919.5
183.0611	3093.8
183.06345	5706.5
183.0658	6884.8
183.06815	5689.8
183.0705	3079.1
183.07285	894.0
183.09868	1608.5
183.10103	3203.8
183.10338	3780.4
183.10573	2880.8
183.10808	1461.1
183.11024	3594.8
183.11259	11390.3
183.11494	19453.3
183.11729	24360.5
183.11964	18026.9
183.12199	9762.1
183.12434	2225.0
185.12357	290.0
185.12595	4950.1
185.12834	14478.1
185.13072	24783.9
185.13312	28417.6
185.13551	19398.5
185.13789	9923.7
185.14029	2587.1
187.09076	1165.9
187.09319	3241.8
187.09561	5324.8
187.09804	5797.6
187.10046	4191.5
187.10289	2177.6
187.10532	1214.8
187.10774	5646.5
187.11017	10926.5
187.11259	15071.3
187.11502	11740.0
187.11745	6494.5
187.11987	2321.0
187.13911	2601.9
187.14154	11932.5
187.14398	28882.7
187.14641	47130.4
187.14883	52114.9
187.15126	35497.6
187.15369	18289.3
187.15611	5118.8
187.15854	1451.8
189.12112	2168.0
189.1236	5054.4
189.12607	7668.1
189.12852	8026.0
189.131	5913.5
189.13347	3031.2
189.13593	1080.5
189.15294	1188.1
189.15541	4937.3
189.15788	19072.3
189.16034	37831.0
189.16281	56429.6
189.16528	52255.8
189.16774	32347.8
189.17021	14245.0
189.17268	3617.4
189.17514	413.9
191.09955	990.0
191.10205	2927.4
191.10455	4900.8
191.10706	5387.7
191.10957	3954.5
191.11208	1752.5
191.13461	967.6
191.13713	2822.7
191.13963	5322.5
191.14214	6930.4
191.14464	6370.2
191.14716	4011.9
191.14966	1547.7
191.17221	1564.8
191.17471	3668.0
191.17722	5962.1
191.17973	6973.7
191.18224	5934.6
191.18474	3552.3
191.18726	1311.9
193.07872	2659.0
193.08127	6157.5
193.08382	11212.5
193.08635	14204.3
193.0889	7415.7
193.09145	3974.4
193.09398	1220.9
193.11433	1094.9
193.11688	2846.5
193.11943	5442.7
193.12198	7262.7
193.12453	6784.7
193.12706	4272.2
193.12961	1535.2
195.0603	1978.2
195.06288	3480.5
195.06546	4059.3
195.06805	3377.3
195.07063	1964.9
195.09647	1572.2
195.09906	3057.7
195.10164	3683.2
195.10422	2818.8
195.10681	1452.0
195.10939	1609.0
195.11197	4986.9
195.11456	9805.0
195.11714	13762.7
195.11972	11318.8
195.12231	4994.2
195.12489	1884.3
197.12228	1277.8
197.12491	4633.1
197.12753	13976.8
197.13016	23915.1
197.13278	30044.1
197.13541	22052.9
197.13803	11929.2
197.14066	3105.1
197.14328	270.7
199.13708	720.1
199.13974	4775.2
199.14241	17914.5
199.14508	32674.9
199.14774	44710.5
199.15041	36589.6
199.15306	21678.3
199.15573	7846.8
199.1584	2296.5
201.06715	1238.8
201.06985	7452.8
201.07257	15205.0
201.07527	22576.8
201.07797	20413.6
201.08067	12582.8
201.08337	5207.1
201.08607	1541.0
201.10501	3566.1
201.10771	10056.7
201.11041	17000.3
201.11313	17934.0
201.11583	11537.7
201.11853	5399.6
201.12123	1830.2
201.12395	3868.4
201.12665	6490.5
201.12935	6619.7
201.13205	4351.3
201.13477	1818.4
201.153	1416.3
201.1557	15261.1
201.15842	42388.5
201.16112	71493.3
201.16382	85031.7
201.16652	61940.0
201.16924	35024.8
201.17194	12220.2
201.17464	4155.2
201.17735	1371.2
203.10193	2317.5
203.10468	4140.5
203.10742	4894.0
203.11017	4058.1
203.11292	2315.5
203.13492	1187.6
203.13766	3320.9
203.14041	5769.7
203.14316	7191.5
203.1459	6849.6
203.14865	5117.9
203.1514	2985.8
203.15414	1315.1
203.17058	2493.4
203.17332	10158.1
203.17607	19612.7
203.17882	28326.4
203.18156	24866.9
203.18431	14982.2
203.18706	6011.3
203.1898	1143.4
205.15108	1613.6
205.15387	3347.3
205.15666	4853.5
205.15944	5156.9
205.16223	3954.6
205.16501	2050.3
207.10977	2445.8
207.11259	4490.2
207.11542	5980.9
207.11826	5985.3
207.12108	4483.1
207.1239	2437.0
207.13239	2740.0
207.13521	4525.3
207.13803	5416.1
207.14087	4783.0
207.14369	3024.4
207.14651	1206.7
209.12245	1423.5
209.12532	5294.1
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209.13106	20455.3
209.13393	21648.1
209.1368	13974.0
209.13966	6441.2
209.14252	1080.0
211.08897	1244.3
211.09189	2824.1
211.0948	3965.4
211.0977	3757.9
211.10062	2293.6
211.13863	2148.0
211.14154	8038.2
211.14445	16788.3
211.14735	25615.3
211.15027	24658.4
211.15318	15374.5
211.15608	6599.9
211.159	1141.9
213.06569	1653.4
213.06863	4241.5
213.07158	10067.4
213.07454	16084.6
213.07748	15787.4
213.08043	10073.6
213.08339	3629.8
213.08633	1192.5
213.12173	2023.7
213.12468	4319.5
213.12762	6079.2
213.13058	6186.0
213.13353	4596.8
213.13647	2354.4
213.15388	3169.9
213.15683	14316.5
213.15979	28868.7
213.16273	43205.3
213.1657	39497.1
213.16864	24477.1
213.17159	10542.7
213.17455	3149.4
213.17749	1470.5
215.13316	2113.2
215.13615	6266.1
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215.14214	18695.1
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215.14812	10520.3
215.15112	3600.0
215.15411	1646.4
215.16847	2960.4
215.17146	14958.8
215.17447	33631.6
215.17746	53659.9
215.18045	55182.6
215.18344	36357.7
215.18643	18315.5
215.18942	5485.8
215.19241	1760.5
217.15192	1739.6
217.15494	3747.4
217.15797	5113.0
217.16101	4837.0
217.16405	3140.1
217.16708	1216.7
217.18529	1840.6
217.18832	5104.8
217.19136	10774.0
217.1944	16079.4
217.19743	14383.1
217.20047	8751.2
217.20351	3138.8
217.20654	1152.6
219.13152	2438.0
219.1346	4552.4
219.13768	5856.5
219.14075	5479.2
219.14383	3710.0
219.1469	1688.7
219.16844	2460.7
219.17151	4445.1
219.17459	5459.4
219.17767	4803.7
219.18074	2970.2
219.18382	1160.8
221.07286	2460.9
221.07597	5262.6
221.0791	7614.7
221.08221	7859.6
221.08533	5867.9
221.08846	3099.7
221.09157	1067.5
223.14122	2164.5
223.14438	9275.4
223.14754	14439.1
223.15071	13232.2
223.15387	7501.1
223.15703	2265.0
225.15118	359.8
225.15439	5451.6
225.15759	14883.6
225.1608	25190.0
225.164	28175.4
225.16721	19315.0
225.17041	10160.4
225.17361	3218.2
225.17682	1138.2
227.13535	1857.6
227.1386	4778.5
227.14185	7636.4
227.14508	8368.6
227.14833	6477.3
227.15158	3503.1
227.15483	1320.8
227.17001	5518.9
227.17326	14033.1
227.17651	23231.4
227.17975	25792.7
227.183	17864.2
227.18625	9528.6
227.1895	2629.4
229.14813	1001.1
229.15143	3222.9
229.15471	6328.8
229.158	12564.9
229.16129	7878.7
229.16458	5204.3
229.16788	2306.1
229.18269	412.8
229.18599	6941.4
229.18927	14977.5
229.19257	23105.6
229.19586	21299.9
229.19914	13268.3
229.20244	5900.4
229.20572	1698.4
231.07779	1930.1
231.08112	4423.6
231.08444	6391.7
231.08777	6457.4
231.09111	4628.0
231.09444	2277.4
231.12775	1235.4
231.13109	3168.5
231.13441	5194.9
231.13774	6019.0
231.14108	5021.3
231.14441	2905.2
231.14775	1010.2
231.16774	2607.5
231.17107	4622.3
231.17441	5451.3
231.17773	4331.4
231.18108	2093.1
231.20441	2231.8
231.20773	4502.7
231.21107	5667.0
231.2144	4866.0
231.21774	2825.5
231.22107	1033.2
233.14664	1731.1
233.15001	3421.7
233.15338	4186.8
233.15677	3454.9
233.16014	1857.0
237.06371	961.2
237.06717	2925.6
237.07063	5648.5
237.0741	7479.1
237.07756	7088.3
237.08101	4797.9
237.08447	2194.4
237.15372	85.5
237.15718	2762.8
237.16064	7015.8
237.16411	15152.6
237.16757	10868.2
237.17104	5412.4
239.07649	2219.2
239.07999	13572.7
239.0835	48841.3
239.08701	90301.0
239.09052	127491.4
239.09401	109805.3
239.09752	66669.2
239.10103	27379.7
239.10454	7721.0
239.10803	1706.2
239.13649	1686.0
239.14	3619.2
239.14351	4392.8
239.14702	3300.9
239.15053	1443.5
239.16806	900.8
239.17157	6589.1
239.17506	13729.6
239.17857	20955.9
239.18208	19169.1
239.18559	11522.1
239.1891	4629.5
239.19261	1493.6
241.15134	1318.0
241.15489	3583.9
241.15845	5400.2
241.16199	5370.6
241.16554	3689.4
241.1691	1779.9
241.1833	1439.4
241.18684	3667.6
241.1904	7954.6
241.19395	13065.0
241.19751	13102.5
241.20107	5912.5
241.20461	2522.3
243.16306	1361.2
243.16664	4143.0
243.17024	7493.1
243.17384	13413.3
243.17743	10263.4
243.18103	4476.8
243.18462	1864.4
243.19836	611.7
243.20197	7277.0
243.20557	16325.6
243.20915	25891.9
243.21275	25693.4
243.21635	16347.5
243.21996	7625.9
243.22354	1879.2
245.14174	1231.0
245.14537	3307.8
245.14902	6182.1
245.15265	8050.3
245.1563	7528.7
245.15993	4999.6
245.16357	2238.1
249.15735	1935.7
249.16107	4117.5
249.16479	5348.6
249.16853	4732.2
249.17226	2843.3
249.17599	1129.3
251.13054	1175.7
251.13431	2805.5
251.13808	4342.3
251.14186	4709.6
251.14563	3538.5
251.1494	1697.9
251.16827	1108.3
251.17204	3443.3
251.17583	6438.4
251.1796	8155.2
251.18336	7184.7
251.18715	4249.2
251.19092	1490.9
253.18454	2279.6
253.18837	5273.7
253.19218	12109.3
253.19601	14259.5
253.19983	9826.5
253.20364	4884.0
253.20747	2072.6
255.07448	2173.4
255.07834	8853.0
255.08221	15833.4
255.08607	20889.9
255.08994	16214.3
255.0938	9184.4
255.09766	2668.3
255.16722	2144.2
255.17108	4002.1
255.17494	5073.8
255.1788	4813.4
255.18268	3945.7
255.18654	3355.6
255.19814	1821.5
255.202	11637.1
255.20587	24165.8
255.20973	36520.5
255.21359	33389.2
255.21747	20491.1
255.22133	8648.0
255.2252	2010.4
257.08325	389.6
257.08716	2976.6
257.09109	12517.1
257.095	32046.8
257.09891	53177.2
257.10281	61558.7
257.10672	43460.1
257.11063	23323.0
257.11453	7001.5
257.11844	2392.6
257.18109	2380.4
257.185	3764.7
257.1889	4092.6
257.19281	3317.0
257.19672	2780.6
257.21204	2769.8
257.21594	14972.6
257.21985	35137.4
257.22379	57286.2
257.22769	60970.3
257.2316	40375.3
257.2355	20467.4
257.23941	5909.1
257.24332	2187.8
265.18066	1995.8
265.18475	3415.6
265.18884	8653.1
265.19296	14255.7
265.19705	14330.7
265.20114	9306.7
265.20523	3318.4
265.20932	1054.7
267.17365	1395.9
267.17776	3156.6
267.18192	4008.8
267.18607	3688.1
267.19019	2626.4
267.20264	5160.6
267.20676	11225.4
267.21091	16976.7
267.21506	14411.4
267.21918	8317.0
267.22333	2623.9
269.18079	1917.5
269.18497	3778.3
269.18915	5184.3
269.19333	6212.2
269.19754	4953.4
269.20172	1889.4
269.20953	2128.7
269.21371	12159.8
269.2179	37327.3
269.22208	64094.9
269.22629	81131.4
269.23047	61681.0
269.23465	35788.9
269.23883	12127.1
269.24304	3848.9
269.24722	1664.7
271.15982	1367.5
271.16406	3430.4
271.16827	5076.7
271.17252	5377.0
271.17676	4336.6
271.181	2635.1
271.21063	4385.4
271.21487	3163.7
271.21909	3029.5
271.22314	3228.3
271.22739	12407.2
271.2316	46992.4
271.23584	95871.9
271.24008	146985.0
271.24432	143429.0
271.24854	91501.1
271.25278	43166.1
271.25702	12197.7
271.26126	3621.0
271.2655	2379.3
273.08405	2857.6
273.08832	10238.0
273.09259	18100.6
273.09689	23636.2
273.10117	18071.2
273.10544	10117.4
273.10971	2701.6
273.17789	2313.1
273.18216	3991.3
273.18643	4330.4
273.19073	3102.2
273.19501	1308.6
275.09296	751.1
275.09729	4661.0
275.10162	19640.7
275.10593	42809.3
275.11026	67703.2
275.11459	69653.9
275.11893	45476.3
275.12326	22139.2
275.12756	5971.5
275.1319	1547.7
277.19034	2270.2
277.1947	3213.7
277.1991	3783.5
277.20346	3262.3
277.20786	2029.8
279.20102	2001.7
279.20544	3263.7
279.20984	4214.6
279.21426	4367.8
279.21869	3578.7
279.22311	2244.8
281.18445	2898.4
281.1889	4398.3
281.19339	5213.9
281.19788	4959.9
281.20233	1937.4
281.21127	2015.5
281.21576	8649.7
281.22021	17662.4
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293.11237	72998.5
293.11713	135379.8
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293.12665	165729.9
293.13138	100584.2
293.13614	40876.8
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293.14566	3826.7
293.15042	2395.1
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293.22211	15805.4
293.22687	21020.2
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293.23639	8719.0
293.24115	2508.1
295.22217	793.8
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295.2366	28939.3
295.24142	39620.3
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297.21896	4489.8
297.22382	5228.6
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297.23352	2840.2
297.24326	1752.9
297.24811	3611.8
297.25296	5872.1
297.25784	6779.9
297.2627	5528.2
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297.2724	763.8
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299.19653	4852.0
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299.21616	1969.0
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299.23578	7914.1
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299.24561	3968.3
299.25052	1392.9
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301.25339	8312.5
301.25836	6616.5
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307.20029	3702.6
307.20538	4990.2
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307.22253	813.7
307.22766	7660.3
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307.24298	19626.7
307.24808	11504.8
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309.11792	51998.0
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313.25143	20925.3
313.25668	17003.1
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317.21576	4002.1
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319.22885	2887.9
319.23428	5794.3
319.23969	8069.6
319.24509	11117.8
319.25049	5631.1
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323.22482	2884.5
323.23035	4808.3
323.23584	5789.1
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323.24686	2959.9
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325.21207	6574.6
325.21762	7958.6
325.22318	6471.8
325.22876	2531.5
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325.23987	6419.8
325.24542	14449.7
325.25101	22743.1
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325.26767	6486.4
325.27325	1997.3
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335.21902	14650.6
335.22485	17330.0
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335.24231	2568.8
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335.27142	3468.0
335.27722	3063.6
335.28305	1984.5
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337.23569	6111.3
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337.24741	26540.5
337.2533	31946.7
337.25916	23415.9
337.26505	13058.6
337.2709	3913.6
337.27679	508.1
341.23492	2581.6
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341.24689	5281.6
341.25284	4459.1
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343.21591	2974.3
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343.22797	5651.0
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343.25208	2743.4
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345.2446	1289.5
345.2507	3114.2
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345.26285	4032.9
345.26895	2490.6
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347.22385	5024.1
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347.23615	2193.9
349.22638	2016.1
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349.25732	1696.7
355.23718	1563.1
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355.25623	20139.9
355.26257	27090.1
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355.28162	4554.0
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361.2225	3748.2
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361.24203	15332.7
361.24854	10430.1
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361.26157	1751.9
363.24219	886.4
363.24875	6570.5
363.25531	17941.3
363.26187	30254.4
363.26843	36068.9
363.27499	26201.3
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363.28815	4491.8
363.29471	1201.9
377.25665	3027.0
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377.27054	5093.1
377.2775	3886.3
377.28442	1961.3
381.24863	2190.6
381.25568	10482.9
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381.26981	69292.6
381.27686	100820.7
381.28391	90838.4
381.29099	55911.1
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381.30508	5586.6
381.31216	795.3
399.25385	2095.8
399.26141	8329.2
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399.27655	78828.2
399.28412	127235.8
399.29169	138015.2
399.29922	93247.1
399.30679	48084.1
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399.32193	4137.6
399.3295	2040.4
415.25732	1165.7
415.26535	3538.8
415.27338	6482.9
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415.29745	4979.4
415.30548	2228.2
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417.27023	19889.0
417.27832	74810.1
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417.29449	265828.8
417.30255	284210.2
417.31064	191157.7
417.31873	98396.1
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417.34299	4514.8
417.35107	1616.0
423.27499	1874.9
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423.29977	5906.1
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429.29199	6450.8
429.30042	6782.8
429.30887	5323.3
429.31729	3034.7
429.32574	1319.2
435.27704	1326.9
435.28564	5208.4
435.29425	15852.7
435.30289	28181.4
435.31149	38007.8
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435.3287	17892.0
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435.34595	371.8
451.27982	1706.4
451.28891	3417.3
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451.31616	2766.3
453.27716	1409.3
453.28632	3713.3
453.29547	5646.2
453.30463	5793.6
453.31375	4051.4
453.32291	1794.1
459.29343	2742.3
459.30273	4681.9
459.31207	5506.4
459.32141	4583.2
459.33075	2567.3
471.29303	2102.2
471.3027	4207.0
471.31241	5507.4
471.32211	5086.3
471.33182	3285.4
471.34152	1365.1
473.35648	2002.9
473.36624	3378.0
473.37601	4030.2
473.38577	3491.1
473.39554	2066.9
483.28503	2783.3
483.2951	5691.9
483.30518	7786.3
483.31528	7635.5
483.32535	5390.4
483.33542	2637.7
491.29135	2074.9
491.3017	4561.1
491.31201	6433.0
491.32233	6238.2
491.33267	4121.6
491.34299	1680.6
501.29202	1695.7
501.30267	3524.5
501.31329	5202.1
501.32394	5672.6
501.33459	4698.8
501.34525	2981.9
509.29398	2416.4
509.30487	9385.5
509.31577	16812.0
509.32666	21664.9
509.33755	16131.0
509.34848	8889.9
509.35938	2433.2
527.29755	2355.7
527.30908	6509.1
527.32056	16156.1
527.33203	26942.4
527.34351	32152.6
527.35498	22804.9
527.36646	12037.8
527.37793	2321.3
545.29846	1878.1
545.31055	3730.8
545.32263	11844.7
545.33466	22465.0
545.34674	31967.1
545.35883	27406.1
545.37091	16028.7
545.383	5379.2
545.39508	81.8
552.85901	2754.0
552.87134	4033.4
552.88367	4317.5
552.896	3451.8
552.90826	2029.2
563.31152	2185.4
563.32422	8954.2
563.33691	19948.5
563.34961	31795.9
563.36224	32896.1
563.37494	21115.6
563.38763	9501.7
563.40027	1858.0
579.32471	1352.2
579.33789	3152.3
579.35114	4060.0
579.36432	3453.7
579.37756	1929.0
635.24536	2265.8
635.2605	4650.9
635.2757	6247.7
635.29089	5878.4
635.30609	3860.6
635.32123	1624.7
641.22314	2249.1
641.23859	4333.0
641.25397	5633.3
641.26935	5246.3
641.28473	3489.5
641.30017	1539.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000032C
PEPMASS=905.47413
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=43.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 526.1898) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000032C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032C
SCANS=1876
ADDUCT=[M+H]+
EXACTMASS=904.46683037
FORMULA=N/A
SPLASH=splash10-0092-0983100000-0fdaf79042f0e9c4c79b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000032H
PEPMASS=936.514304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=43.75
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 557.23; sirius atomic difference: 22C, 39H, 1N, 15O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000032H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032H
SCANS=1881
ADDUCT=[M+H]+
EXACTMASS=935.507003630959
FORMULA=N/A
SPLASH=splash10-0690-0920100000-f42b5366176f7cd9b420
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
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255.21011	30700.8
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263.17911	22978.6
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281.22687	23544.0
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297.25821	14669.5
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307.15402	9732.2
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309.18442	5765.1
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323.27328	13933.9
325.25308	16180.0
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343.26431	3953.8
359.25708	7244.2
361.26025	6400.6
361.28912	110517.2
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379.29962	113217.5
393.19223	3950.9
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397.31027	9836.7
421.30997	132772.7
439.3208	162003.0
457.33063	9116.3
481.33102	84927.8
499.34174	102245.4
514.24249	3454.5
517.35126	4605.0
526.263	3530.0
541.35352	25668.4
559.36243	35353.2
601.37439	8703.4
619.38269	11743.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000032I
PEPMASS=936.515184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=43.75
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 557.2309) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000032I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032I
SCANS=1882
ADDUCT=[M+H]+
EXACTMASS=935.507884274942
FORMULA=N/A
SPLASH=splash10-0690-0920100000-12dafcecf93c24c82eb7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05428	5247.2
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111.11675	5053.5
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116.06197	3611.2
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121.10117	18350.9
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679.40936	2357.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000032J
PEPMASS=959.734131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.9867
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 580.4498; sirius atomic difference: 31C, 64H, 9O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000032J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032J
SCANS=1883
ADDUCT=[M+H]+
EXACTMASS=958.72683086
FORMULA=N/A
SPLASH=splash10-0a6s-2952231010-522cd9715b51083d1e1a
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=990.487901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 611.2036) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000032K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032K
SCANS=1884
ADDUCT=[M+H]+
EXACTMASS=989.48060122
FORMULA=N/A
SPLASH=splash10-0076-0349610001-5a040a3b6374d71928a2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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794.41345	156.0
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820.4035	200.0
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850.82013	176.0
863.35547	136.0
873.34863	132.0
882.41888	144.0
888.42853	132.0
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951.35651	132.0
955.3399	164.0
957.36853	192.0
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990.44757	184.0
991.48199	176.0
991.82135	108.0
992.24084	136.0
993.40582	232.0
994.04498	96.0
994.31451	156.0
994.48376	96.0
995.44232	2512.0
995.58258	356.0
996.4325	1232.0
997.00537	92.0
997.43512	272.0
998.08655	100.0
998.45581	148.0
1000.73096	128.0
1001.23407	136.0
1013.45477	108.0
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1067.18555	96.0
1131.95435	92.0
1185.57019	100.0
1224.91895	108.0
1240.09766	92.0
1422.75293	104.0
1537.48462	100.0
1676.31091	124.0
1944.97351	204.0
1968.45996	96.0
1992.37122	228.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000032L
PEPMASS=991.47482
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 612.1905); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000032L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032L
SCANS=1885
ADDUCT=[M+H]+
EXACTMASS=990.467520015646
FORMULA=N/A
SPLASH=splash10-002r-3941000000-af57f74ab47628cba362
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.03214	1772.5
69.03268	8805.5
69.03322	28020.2
69.03377	48492.9
69.03431	62010.3
69.03485	46722.3
69.0354	26332.6
69.03594	7579.4
69.03648	1534.0
69.06856	1239.4
69.0691	2863.1
69.06964	7032.2
69.07019	12756.6
69.07073	16340.6
69.07127	12003.5
69.07182	4757.8
69.07236	1542.7
71.0125	1846.0
71.01307	3342.6
71.01364	3836.0
71.01421	2988.2
71.01477	1497.8
71.04543	674.0
71.04599	4921.9
71.04656	2779.3
71.0472	3401.3
71.04777	7470.5
71.04834	23782.6
71.0489	59673.4
71.04948	98831.1
71.05004	117302.3
71.05061	83948.5
71.05118	45512.1
71.05174	12398.2
71.05231	1940.1
73.02726	2659.0
73.02785	7460.8
73.02845	13507.9
73.02904	17853.9
73.02963	13354.5
73.03022	7060.7
73.03082	2694.6
73.0314	1203.0
75.04263	1432.9
75.04324	3673.2
75.04386	7059.9
75.04448	13760.2
75.0451	14353.3
75.04572	7022.0
75.04633	3436.2
75.04694	1055.6
79.05264	1142.2
79.0533	2994.8
79.05397	8067.4
79.05463	13429.4
79.05531	14479.8
79.05597	9174.4
79.05663	3888.2
79.0573	1373.5
81.03114	2053.5
81.03184	5081.8
81.03252	18540.4
81.03322	39516.6
81.03391	61800.3
81.0346	61414.8
81.03529	38539.9
81.03599	17203.3
81.03667	3109.8
81.03737	201.2
81.06711	1564.8
81.06779	4253.3
81.06849	14430.3
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81.07056	100954.9
81.07126	79751.3
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81.07264	14883.9
81.07333	2904.4
81.07403	605.8
83.04525	1966.9
83.04597	3107.4
83.04668	4677.3
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83.04812	49046.5
83.04884	95417.0
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83.05027	132231.1
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83.05171	35766.6
83.05243	8853.1
83.05315	2486.1
83.08395	1825.5
83.08467	5787.5
83.08539	11844.5
83.08611	17227.9
83.08682	14376.2
83.08754	8047.3
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85.02381	1477.2
85.02455	8109.6
85.0253	11695.3
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85.02679	80798.5
85.02753	244483.0
85.02827	427375.4
85.02901	570468.1
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85.03124	93448.5
85.03199	22696.5
85.03273	7125.8
85.03342	8235.5
85.03416	3360.9
85.03491	1036.4
85.06317	1667.8
85.06391	3682.5
85.06466	5571.9
85.0654	6040.5
85.06615	4723.2
85.06689	2505.6
87.00532	1512.4
87.00608	7984.0
87.00685	25141.1
87.00762	43329.6
87.00839	54882.0
87.00916	40958.3
87.00993	23003.0
87.0107	6770.5
87.01147	1286.5
87.0423	1557.0
87.04308	4187.8
87.04385	7390.4
87.04462	9181.5
87.04539	8295.0
87.04616	5423.4
87.04693	2524.7
88.65282	2442.1
88.65361	4620.3
88.6544	6282.8
88.6552	6133.7
88.65598	4161.2
88.65678	1718.7
91.0527	1648.1
91.05353	3925.3
91.05435	6171.4
91.05518	6808.6
91.056	5393.2
91.05682	2970.0
91.05765	1003.7
92.35497	1255.5
92.3558	5163.3
92.35665	11334.4
92.35749	7920.7
92.35833	809.4
93.06683	781.4
93.06767	5011.5
93.06853	18346.0
93.06938	34804.3
93.07023	50265.4
93.07108	44334.5
93.07193	26886.0
93.07278	10792.9
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95.04562	309.9
95.0465	2919.0
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95.04826	26644.6
95.04913	42615.7
95.05001	44786.0
95.05089	29613.1
95.05177	14774.4
95.05265	3934.7
95.05353	997.9
95.08166	1458.2
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95.08341	17665.6
95.0843	54851.6
95.08517	94999.8
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95.08781	57101.3
95.08869	18757.0
95.08957	3876.1
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97.02655	23734.8
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97.03108	30474.4
97.03199	8053.9
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97.06187	1305.3
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97.06551	20875.5
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97.10088	7227.5
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97.1036	3745.8
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99.04387	53807.2
99.0448	59991.3
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99.04761	5768.5
99.04854	1479.0
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101.05731	1529.6
101.05827	4049.9
101.05923	7111.9
101.0602	8706.7
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101.06309	1778.9
103.03532	217.4
103.03631	4007.2
103.0373	14303.7
103.03829	25052.3
103.03928	31753.5
103.04028	23357.9
103.04127	12713.7
103.04226	3485.7
103.04325	300.9
105.01225	2725.2
105.01328	4725.4
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105.01633	95038.0
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105.02245	15849.4
105.02348	4348.5
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105.02647	3500.6
105.02749	178.3
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105.06838	25042.2
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105.07043	54353.0
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105.07246	22869.5
105.07349	6639.3
105.07451	1568.4
107.04627	1285.4
107.04732	3407.1
107.04837	5437.9
107.04942	5928.7
107.05047	4462.4
107.05152	2114.5
107.08097	968.3
107.08202	4332.3
107.08307	17745.9
107.08412	44249.5
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107.08622	84298.2
107.08727	59311.1
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133.10759	737.3
135.04027	2717.7
135.04175	6285.1
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135.04472	14582.4
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135.04919	1221.5
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135.07747	3702.8
135.07896	6663.7
135.08044	8213.3
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135.1104	1814.9
135.11189	7643.3
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135.11635	82716.0
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135.12231	5554.0
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137.05641	1763.8
137.05794	3694.3
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137.06097	4788.2
137.0625	3153.6
137.06403	1294.6
137.09294	2844.9
137.09445	4643.0
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137.12947	9787.1
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139.07451	7602.7
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147.11113	6950.5
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249.06096	91743.0
249.06468	65695.5
249.06842	35922.7
249.07214	11132.7
249.07587	3141.8
249.07959	1268.9
249.15805	2485.0
249.16177	4259.4
249.16551	4680.3
249.16924	3453.9
249.17296	1565.4
251.81181	2008.8
251.8156	3388.5
251.81938	4140.1
251.82318	3695.0
251.82697	2273.3
253.18135	1278.3
253.18517	3331.6
253.189	8530.2
253.19281	14184.8
253.19664	16009.2
253.20045	11006.6
253.20427	5684.9
253.2081	2559.9
255.07129	1733.1
255.07515	8250.0
255.07901	24932.1
255.08287	42834.2
255.08673	53365.6
255.09059	39202.5
255.09445	21398.0
255.09833	5903.6
255.10219	1096.9
255.16394	1212.5
255.1678	3647.1
255.17166	6152.4
255.17552	6992.4
255.1794	5697.4
255.18326	3550.3
255.18712	2006.2
255.19872	3114.0
255.20259	10564.1
255.20645	18830.5
255.21031	24679.0
255.21419	19404.8
255.21805	11099.9
255.22191	2867.5
257.08795	2427.2
257.09189	9851.7
257.09579	22662.5
257.0997	36472.4
257.10361	38982.7
257.10751	25674.6
257.11142	12453.9
257.11533	2754.2
257.20947	492.6
257.21338	3976.5
257.21732	14739.5
257.22122	29742.0
257.22513	45421.5
257.22903	43888.2
257.23294	27432.8
257.23688	12233.7
257.24078	2292.7
259.16013	1857.1
259.16409	3417.3
259.16803	4258.8
259.172	3828.3
259.17596	2487.4
265.18515	2745.4
265.18924	5722.6
265.19336	7848.9
265.19745	7375.4
265.20154	4594.0
265.20563	1632.7
267.19882	2337.3
267.20297	6326.2
267.20712	12491.1
267.21124	17803.9
267.21539	14373.8
267.21954	7958.1
267.22369	2892.6
269.18109	2565.3
269.18527	4253.3
269.18945	5385.1
269.19363	6357.2
269.19785	6635.1
269.20203	4030.3
269.20621	2486.8
269.21045	4565.4
269.21463	16183.0
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269.22299	69839.2
269.2272	82866.6
269.23138	59180.2
269.23557	32072.2
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271.21939	4420.2
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271.23209	77231.0
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271.24902	127490.5
271.25327	56137.2
271.25751	15051.7
271.26175	4246.3
271.26599	2981.8
273.04541	1686.5
273.04971	4424.0
273.05399	10576.7
273.05826	16267.4
273.06253	16536.9
273.0668	10864.6
273.07111	5143.5
273.07538	1256.4
273.08392	2041.4
273.0882	8452.7
273.0925	15680.5
273.09677	22013.9
273.10104	18026.2
273.10532	10304.5
273.10962	3327.0
273.11389	1461.9
275.06293	1701.0
275.06726	3544.2
275.07159	4892.3
275.0759	4953.3
275.08023	4132.4
275.08456	3261.3
275.0889	2631.5
275.09753	2874.9
275.10187	10902.1
275.1062	21902.8
275.11053	33460.3
275.11484	32035.9
275.11917	19951.6
275.1235	8850.2
275.12784	1755.7
277.1861	2497.3
277.19049	3522.3
277.19485	4175.1
277.19922	3758.4
277.20361	2365.3
281.18002	2952.3
281.18451	4947.9
281.18896	6265.1
281.19345	6316.4
281.19791	5197.7
281.20239	1509.5
281.21133	2137.6
281.21579	9170.0
281.22028	17856.7
281.22473	26506.4
281.22922	23767.5
281.23367	14424.2
281.23816	6152.9
281.24261	1824.4
283.22525	1385.3
283.22977	8341.1
283.23428	20808.7
283.2388	34465.1
283.24335	38713.1
283.24786	26488.7
283.25238	13702.0
283.2569	3411.6
285.0463	1792.8
285.05087	4431.6
285.05542	7488.1
285.06	9099.3
285.06454	8136.8
285.06912	5290.4
285.0737	2375.6
285.25177	2508.1
285.25632	4292.6
285.26089	4764.6
285.26547	3549.3
285.27002	1650.6
289.23526	1064.0
289.23993	3491.1
289.2446	10314.3
289.24927	16686.5
289.25391	17631.6
289.25858	11064.1
289.26324	4688.2
289.26791	2010.4
293.09824	2391.5
293.103	4424.8
293.10776	15371.7
293.11252	51226.8
293.11728	95448.9
293.12201	136447.3
293.12677	119684.8
293.13153	72620.2
293.13629	29449.3
293.14105	7460.1
293.14581	1818.5
293.21231	1927.8
293.21707	4799.5
293.22183	8008.8
293.22659	14099.7
293.23135	8107.8
293.23611	4844.2
293.24088	1887.2
295.22552	2440.8
295.23035	12174.4
295.23517	23035.5
295.23996	32682.8
295.24478	27670.0
295.24957	16477.2
295.25439	6355.5
295.25922	1234.3
297.1749	2128.5
297.17975	4063.4
297.18463	5318.8
297.18948	4936.2
297.19434	3119.7
299.22559	3019.1
299.2305	5306.2
299.23541	6466.0
299.24033	5618.0
299.24524	3349.6
299.25012	1226.4
301.24304	3160.2
301.24802	5227.4
301.25296	6130.2
301.2579	5218.5
301.26288	3124.2
307.19971	3140.9
307.2048	3883.1
307.2099	4085.0
307.21503	3228.6
307.22012	2029.2
307.22522	1313.0
307.23032	5824.9
307.23544	12323.8
307.24054	18881.0
307.24564	17157.0
307.25076	9936.7
307.25586	3357.4
307.26096	1908.1
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309.10263	5534.1
309.10779	19049.2
309.11295	33466.0
309.1181	43977.8
309.12326	34229.5
309.12842	19589.4
309.13358	5736.8
309.1387	432.8
311.22089	1612.6
311.2261	4067.6
311.23132	8677.0
311.23651	13753.5
311.24173	13089.5
311.24692	5979.8
311.25214	2652.5
313.23489	2025.0
313.24014	6983.4
313.24539	12911.1
313.25067	18342.4
313.25592	16053.7
313.26117	9495.2
313.26642	3793.2
313.2717	1401.9
315.06158	933.7
315.06689	3382.9
315.0722	6324.9
315.07751	5657.6
315.08279	3396.0
315.08774	3746.6
315.09305	12829.4
315.09836	31767.6
315.10367	51778.8
315.10898	57805.2
315.11426	39487.3
315.11957	20168.1
315.12488	5077.5
315.13019	1114.0
319.22797	1412.8
319.23337	3375.5
319.23877	5096.4
319.24417	5409.8
319.2496	4061.3
319.255	1995.2
323.06409	2309.5
323.06958	4348.4
323.07507	5436.3
323.0806	4726.7
323.08609	2768.7
325.23325	1537.0
325.2388	7640.3
325.24435	16135.5
325.24991	24417.3
325.25549	21700.4
325.26105	12688.9
325.2666	4450.9
325.27216	1938.0
335.21182	2533.5
335.21765	4672.2
335.22348	5997.9
335.22928	5698.3
335.23511	4037.4
335.24094	2061.9
337.22855	1335.3
337.23441	5027.6
337.2403	12518.3
337.24615	20832.9
337.25204	24625.2
337.2579	17535.4
337.26379	9264.6
337.26965	1764.7
341.05975	517.4
341.0657	4175.8
341.07169	16950.6
341.07767	35586.4
341.08365	55259.6
341.0896	54725.6
341.09558	35024.6
341.10156	16679.3
341.10751	4600.3
341.11349	971.9
343.21432	2437.4
343.22034	4351.1
343.22638	5075.5
343.23239	3972.7
343.23843	1823.6
355.2417	1926.3
355.24805	5965.9
355.25439	13406.5
355.26074	21294.1
355.26709	21304.8
355.27344	13335.9
355.27979	5753.2
355.28613	828.3
359.06931	2928.0
359.07578	9149.0
359.08221	30673.7
359.08868	61229.8
359.09512	92627.8
359.10156	88466.5
359.10803	55507.5
359.11447	25012.0
359.12094	5877.3
359.12738	885.1
361.22684	2817.7
361.23334	5692.8
361.23984	8362.6
361.24634	15664.0
361.25287	8301.1
361.25937	5616.1
361.26587	2792.7
363.24649	1764.5
363.25305	8408.9
363.25964	17485.3
363.2662	26731.9
363.27277	24988.3
363.27933	15246.1
363.28589	6403.0
363.29245	1076.8
375.08179	2901.3
375.08865	4350.0
375.09555	4615.3
375.10245	3544.5
375.10931	1911.6
377.08047	2355.3
377.0874	9076.7
377.09436	29098.8
377.10129	50899.1
377.10825	66722.6
377.11517	51819.8
377.12213	29917.9
377.12906	9282.3
377.13602	1974.4
379.24185	2705.6
379.24887	10392.5
379.25586	18960.8
379.26288	25335.4
379.26987	19626.1
379.27689	11216.3
379.28387	3120.8
379.29089	251.5
381.24557	607.6
381.25262	3446.1
381.2597	15570.4
381.26675	37748.8
381.2738	61854.2
381.28085	69216.2
381.28793	47394.1
381.29498	24647.6
381.30203	6409.8
381.30911	1020.3
393.07425	899.2
393.08163	7128.8
393.08902	17054.5
393.09641	27898.1
393.10379	29659.3
393.11118	19624.1
393.11856	9620.3
393.12598	2493.4
395.08572	1856.5
395.09317	6910.0
395.10062	25627.6
395.10806	51534.8
395.11551	78066.5
395.12296	74127.9
395.1304	46330.8
395.13785	20736.2
395.14529	5238.2
395.15274	1230.4
397.25394	3076.8
397.26144	8812.2
397.26895	14706.4
397.27646	16256.7
397.28397	10788.1
397.29147	4775.7
397.29901	1849.8
399.25803	2543.8
399.26559	12526.9
399.27316	41230.7
399.2807	72434.0
399.28827	96793.6
399.29584	77443.5
399.30341	45412.8
399.31097	15920.0
399.31854	3809.6
399.32611	309.5
411.08856	1656.0
411.09647	4750.1
411.10437	12369.0
411.11227	16289.4
411.12018	13122.1
411.12808	7474.0
411.13599	2729.4
415.26126	2700.7
415.26929	5986.1
415.27728	12143.9
415.28531	14261.6
415.29333	7605.3
415.30136	3891.4
415.30939	1241.8
417.24213	7056.8
417.25021	3390.0
417.25827	3437.7
417.26636	6527.8
417.27441	24371.3
417.2825	79635.5
417.29059	143860.5
417.29868	199061.3
417.30676	167437.4
417.31485	100637.9
417.32294	38851.6
417.33099	10067.8
417.33908	2753.5
422.76736	2098.2
422.7756	3494.6
422.78384	4007.0
422.79208	3250.4
422.80032	1751.7
433.27881	2789.2
433.28735	5140.6
433.2959	6370.2
433.30444	5726.1
433.31299	3800.2
433.32156	1819.3
435.28339	2673.8
435.29199	7355.3
435.30063	16427.7
435.30923	26337.2
435.31784	29487.7
435.32645	19780.6
435.33505	9573.1
435.34369	1045.9
435.35568	3705.2
435.36432	4145.5
435.37292	3145.4
435.38153	1415.8
451.29245	3044.8
451.30154	4726.7
451.31064	5068.4
451.3197	3755.4
451.3288	1715.6
463.21368	2255.0
463.22314	4363.1
463.2326	5376.6
463.24203	4405.7
463.2515	2218.5
467.32465	1529.1
467.33423	3088.9
467.34381	4266.9
467.35339	4302.1
467.36298	3134.1
467.37256	1542.5
469.11145	2091.0
469.12109	4194.8
469.13071	5269.0
469.14035	4483.1
469.14999	2466.3
483.23782	2147.6
483.24789	5003.9
483.25797	11783.8
483.26804	19028.4
483.27811	18994.8
483.28818	12107.2
483.29825	5683.0
483.30832	1455.0
487.10858	2064.4
487.11877	4327.6
487.12897	11461.1
487.13916	19237.8
487.14935	20447.6
487.15955	13363.1
487.16974	6327.1
487.17993	1659.5
501.24088	742.0
501.25153	7999.7
501.26215	25459.3
501.2728	44082.0
501.28345	56589.7
501.29407	43547.9
501.30472	25325.8
501.31537	8210.8
501.32602	1811.2
505.12662	1308.7
505.13736	3217.6
505.14813	4716.5
505.15891	4747.4
505.16968	3286.2
505.18042	1366.3
509.29675	2663.1
509.30765	5836.0
509.31854	8406.1
509.32944	8492.9
509.34033	5983.7
509.35123	2723.9
519.23749	1187.7
519.24866	3786.4
519.25989	15214.9
519.27112	50255.4
519.28235	92278.4
519.29358	129991.6
519.30475	112201.0
519.31598	67985.4
519.32721	27248.3
519.33844	6747.8
519.34967	1313.6
527.30658	3104.8
527.31805	9419.6
527.32953	15158.2
527.341	16013.4
527.35248	10178.7
527.36395	4351.5
527.37543	1549.0
537.26172	1367.0
537.27356	3513.6
537.28534	6242.5
537.29718	8008.8
537.30896	7524.9
537.3208	5051.7
537.33258	2233.8
539.1441	2497.3
539.15601	4304.9
539.16785	4833.6
539.17975	3743.1
539.19159	1917.5
545.30951	1753.9
545.32159	4027.5
545.33368	6516.0
545.34576	7726.1
545.35785	6716.2
545.36993	4129.8
545.38196	1713.3
563.31116	1731.3
563.32385	5295.3
563.33655	11646.4
563.34918	18391.9
563.36188	19442.4
563.37457	13089.4
563.38727	6587.6
563.3999	1933.4
579.32611	1870.3
579.33936	4000.1
579.35254	4982.2
579.36578	4097.6
579.37903	2174.0
581.341	2597.0
581.35431	4708.3
581.36761	5808.6
581.38086	5035.5
581.39417	2932.0
611.27649	2790.2
611.29083	7021.5
611.30518	13048.9
611.31952	17475.5
611.33386	13633.9
611.34814	7834.9
611.36249	2330.9
629.27618	1631.9
629.29114	5396.8
629.30609	12759.5
629.32111	20664.3
629.33606	22134.7
629.35101	14569.4
629.36597	6759.4
629.38098	1556.3
647.30127	3339.6
647.31689	9647.9
647.33246	15357.8
647.34808	16044.7
647.36371	10490.4
647.37933	3989.9
647.39496	1292.1
665.28326	1545.8
665.29956	3668.7
665.3158	12181.0
665.33209	23686.3
665.34833	34694.7
665.36462	31428.6
665.38092	19032.8
665.39716	7401.6
665.41345	1278.6
770.64978	3032.8
770.6701	5007.3
770.69037	5664.5
770.71063	4565.1
770.73096	2542.9
775.35712	1555.8
775.37756	3261.4
775.39807	4125.7
775.41852	3540.2
775.43903	2036.9
866.41315	2906.6
866.43732	4686.9
866.46149	5492.5
866.48566	4671.3
866.50989	2653.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000032M
PEPMASS=1008.837341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 629.553) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000032M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032M
SCANS=1886
ADDUCT=[M+H]+
EXACTMASS=1007.830041308594
FORMULA=N/A
SPLASH=splash10-0002-1963221200-cb1002c72fb5134d3aaa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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96.08821	44.0
96.91918	56.0
97.06319	70.0
97.09949	274.0
103.31898	50.0
103.36526	48.0
104.06898	70.0
105.06776	262.0
106.07259	84.0
107.02858	46.0
107.08466	1200.0
108.05553	88.0
108.08793	152.0
108.85312	44.0
109.06565	88.0
109.07996	48.0
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109.17091	68.0
110.10323	78.0
110.56365	44.0
111.07922	80.0
111.11646	402.0
112.11992	70.0
117.06706	42.0
119.0853	162.0
120.08967	58.0
121.03398	42.0
121.10097	740.0
122.10489	76.0
123.08947	36.0
123.11569	880.0
126.13447	50.0
128.06085	98.0
128.14304	78.0
130.07613	54.0
131.08179	84.0
133.10083	432.0
134.08006	72.0
134.10492	300.0
135.08008	172.0
135.11574	1140.0
136.12119	118.0
137.05766	78.0
137.13159	324.0
143.08632	42.0
145.10074	472.0
145.98994	36.0
146.10576	142.0
147.11534	838.0
148.12254	70.0
149.09465	174.0
149.13109	1500.0
150.09979	86.0
151.07469	3992.0
151.11134	76.0
151.14578	116.0
151.65823	48.0
151.73492	72.0
151.84047	44.0
151.87569	58.0
152.07709	424.0
153.0927	74.0
153.61404	44.0
156.00749	56.0
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INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.01196	945.1
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88.76455	2016.9
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163.06863	1868.1
163.0706	3460.4
163.07259	5438.3
163.07455	6760.7
163.07654	6553.2
163.07851	4917.9
163.08047	2700.4
163.13951	2612.2
163.14148	10729.3
163.14346	43501.4
163.14543	95718.4
163.14742	151625.6
163.14938	156872.6
163.15137	103222.1
163.15334	51657.4
163.15532	15830.7
163.15729	5653.6
163.15927	3614.7
163.16124	1152.0
165.05121	3343.3
165.05322	6018.9
165.05522	7288.9
165.05724	6201.2
165.05925	3575.6
165.06126	1234.2
165.0874	3377.6
165.08942	5860.5
165.09143	6962.0
165.09343	5875.2
165.09544	3417.3
169.04489	1509.1
169.04697	3892.4
169.04906	6151.3
169.05113	6439.2
169.05322	4499.1
169.0553	1886.7
169.09491	1928.3
169.097	4952.0
169.09908	10725.1
169.10117	16279.9
169.10326	14391.9
169.10533	8355.6
169.10742	3128.2
171.05696	922.8
171.05908	6459.7
171.0612	23983.1
171.06332	44629.6
171.06546	63018.0
171.06758	53780.1
171.0697	32163.2
171.07182	12378.2
171.07394	2443.7
171.11221	3145.3
171.11433	9641.0
171.11647	16625.5
171.11859	16933.1
171.12071	10354.9
171.12283	4320.7
171.12495	1667.8
173.07738	2463.8
173.07954	4082.3
173.0817	4885.5
173.08386	4227.3
173.08601	2473.0
173.0925	2560.5
173.09465	4316.2
173.09682	4997.1
173.09897	4272.5
173.10114	2688.5
173.12463	2503.9
173.1268	14309.1
173.12895	39089.4
173.13112	65724.6
173.13327	79044.6
173.13544	57823.1
173.13759	32490.9
173.13976	10691.6
173.14191	2864.5
175.14012	3459.3
175.14232	17357.2
175.14452	51477.9
175.14671	87694.8
175.14891	110339.8
175.15111	83425.4
175.15331	48032.3
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175.1599	1149.2
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177.05235	5367.6
177.0546	6652.5
177.05682	5688.4
177.05907	3192.1
177.12386	2396.5
177.1261	4276.6
177.12833	5132.3
177.13057	4331.0
177.1328	2416.9
177.15474	1258.9
177.15698	8949.8
177.15921	33375.5
177.16145	61470.6
177.16368	85859.5
177.16592	72611.1
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177.17039	17809.3
177.17262	5496.6
177.17487	1449.6
179.06641	3060.0
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179.07094	6851.7
179.07321	5591.2
179.07549	2795.5
179.10275	2026.5
179.10503	3942.7
179.1073	4829.3
179.10957	3990.0
179.11185	2113.7
179.13913	2461.1
179.1414	4144.2
179.14368	4521.2
179.14595	3304.8
179.14822	1392.1
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181.0457	3464.0
181.048	5961.7
181.05031	7213.9
181.05263	6242.3
181.05493	3713.7
181.05724	1383.1
181.09651	1449.9
181.09883	3459.8
181.10114	4858.3
181.10345	4533.7
181.10576	2797.5
183.05807	2557.2
183.06042	8508.0
183.06277	16935.9
183.06512	25392.0
183.06747	23962.7
183.06982	14647.8
183.07217	6086.1
183.07452	401.7
183.10976	993.9
183.11211	3463.8
183.11446	6850.8
183.11681	9075.8
183.11916	8499.3
183.12151	5564.2
183.12386	2402.4
185.12515	2430.3
185.12755	11035.0
185.12994	20923.4
185.13232	28780.2
185.13472	23233.6
185.1371	13531.7
185.1395	4636.8
185.14188	1714.3
187.09239	1785.3
187.09482	4066.4
187.09724	5590.6
187.09967	5078.9
187.1021	2905.5
187.13834	349.4
187.14076	4621.7
187.14319	18366.5
187.14561	35876.3
187.14804	52578.9
187.15048	47313.3
187.15291	29073.7
187.15533	12391.0
187.15776	3162.6
188.08633	1978.6
188.08879	4121.3
188.09123	5742.2
188.09367	5685.0
188.09613	3964.5
188.09857	1767.5
189.0291	715.3
189.03156	3645.0
189.03403	16004.3
189.03648	34266.8
189.03896	53514.9
189.04141	52526.1
189.04388	33097.5
189.04634	14834.3
189.04881	3487.0
189.05127	998.0
189.07097	2373.7
189.07344	4104.5
189.0759	4908.2
189.07837	4091.3
189.08083	2259.7
189.12274	3144.7
189.12521	5643.1
189.12769	7197.4
189.13014	6637.6
189.13261	4351.7
189.13509	1988.0
189.15224	1507.8
189.15471	3659.9
189.15717	14882.2
189.15964	44371.0
189.16211	75632.3
189.16457	95707.3
189.16704	71900.3
189.16951	40873.3
189.17197	12672.7
189.17444	3040.2
191.06357	1950.9
191.06607	10780.1
191.06857	19839.4
191.07109	26532.5
191.07359	20361.7
191.0761	11470.2
191.0786	3670.3
191.0811	1306.4
191.13872	1937.2
191.14122	3831.2
191.14372	4695.9
191.14624	3793.5
191.14874	1865.1
191.1713	1995.2
191.1738	5698.8
191.17632	12291.7
191.17882	19449.7
191.18132	19446.1
191.18382	12441.3
191.18634	5734.5
191.18884	1670.3
193.04471	2952.5
193.04724	6335.9
193.04979	8666.7
193.05234	8042.7
193.05487	5007.3
193.05742	1817.3
193.07777	2214.6
193.08031	5108.0
193.08286	11637.5
193.0854	18049.2
193.08794	17869.9
193.09048	11348.8
193.09303	5148.5
193.09558	2041.6
195.05643	957.3
195.05901	8195.2
195.0616	19908.9
195.06418	32543.1
195.06676	34907.6
195.06935	23470.1
195.07193	11966.1
195.07451	3135.0
197.12393	1250.3
197.12656	5022.4
197.12918	12181.4
197.13181	19856.3
197.13443	21441.1
197.13705	14225.5
197.13968	7024.4
197.1423	2321.2
199.1382	394.0
199.14087	4494.1
199.14352	14198.7
199.14619	24065.5
199.14886	30762.5
199.15152	23892.5
199.15419	13846.3
199.15686	4705.1
199.15952	2030.4
201.06552	759.6
201.06822	8845.9
201.07092	27836.4
201.07362	47723.1
201.07634	58977.6
201.07904	43905.9
201.08174	24850.3
201.08444	8158.6
201.08714	2968.5
201.15245	1131.4
201.15515	7652.7
201.15785	29420.1
201.16055	60796.7
201.16327	94051.0
201.16597	93403.4
201.16867	60146.2
201.17139	29232.2
201.17409	8147.1
201.17679	1996.0
203.16907	222.8
203.17181	5029.8
203.17456	18542.4
203.17731	32767.9
203.18005	42933.7
203.1828	33030.5
203.18555	18899.3
203.18829	5782.0
203.19104	1303.3
205.11632	2158.2
205.11911	4376.1
205.12189	5924.7
205.12468	5687.3
205.12746	3814.4
205.13025	1585.5
207.1338	1735.0
207.13664	3525.4
207.13947	4789.7
207.14229	4656.4
207.14511	3207.2
209.12958	3145.4
209.13245	5040.6
209.13531	5114.6
209.13818	3405.5
209.14105	1383.7
211.1398	1999.8
211.1427	5587.2
211.14561	11794.8
211.14853	17932.9
211.15143	16792.8
211.15434	10622.5
211.15726	3482.4
211.16016	988.4
213.02815	1694.9
213.0311	11735.4
213.03404	38451.6
213.03699	66069.4
213.03995	83975.4
213.04289	64073.5
213.04584	36702.2
213.04878	13006.0
213.05174	4816.4
213.05469	1007.1
213.06538	2225.0
213.06833	14526.6
213.07129	31252.3
213.07423	45022.0
213.07718	39078.0
213.08014	23839.3
213.08308	9894.2
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213.12306	1722.6
213.12602	3810.0
213.12897	5416.1
213.13191	5445.2
213.13487	3828.0
213.13782	1669.7
213.15552	1967.7
213.15848	9278.1
213.16142	18301.5
213.16438	26323.1
213.16733	22167.8
213.17027	13007.1
213.17323	4587.6
213.17618	1777.5
215.05067	2900.4
215.05367	5761.5
215.05664	7362.3
215.05963	6556.3
215.06262	4022.1
215.06561	1593.0
215.14047	2903.7
215.14346	5657.9
215.14645	7288.9
215.14944	6403.5
215.15244	3504.5
215.15544	778.7
215.16714	2776.9
215.17014	15684.5
215.17314	58949.1
215.17613	115098.8
215.17912	169745.6
215.18211	154818.8
215.1851	96273.8
215.1881	42422.6
215.19109	12152.9
215.19409	3939.2
215.19708	1927.2
217.18658	2101.8
217.18962	4908.3
217.19266	7522.4
217.19569	8039.2
217.19873	6011.9
217.20177	2937.4
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219.06206	6547.1
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219.06821	8510.4
219.07129	5630.4
219.07436	2403.6
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219.13586	6617.0
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219.16971	2746.8
219.17278	5137.6
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219.17894	5656.5
219.18201	3564.7
219.18509	1428.9
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221.0741	3836.7
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221.08034	9355.7
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223.15506	2733.0
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225.1534	1270.0
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225.17262	2314.8
227.16895	1949.4
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227.18518	12265.5
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229.15912	6594.4
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229.18822	13952.9
229.19151	28097.4
229.19479	41657.4
229.19809	36885.8
229.20139	22450.3
229.20467	9271.3
229.20796	2694.2
231.03523	1942.0
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231.04189	33277.7
231.04521	73521.3
231.04855	117172.0
231.05188	123502.0
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231.0652	3007.6
231.07555	2018.8
231.07887	4396.3
231.0822	11862.6
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231.08887	21296.0
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231.09552	6460.8
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231.20215	2711.1
231.20549	10871.8
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231.21883	9648.8
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237.06053	1229.9
237.064	7288.0
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237.07092	69893.5
237.07439	108768.5
237.07785	107615.6
237.0813	69211.2
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237.08823	10563.3
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237.09515	1577.4
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237.16162	4165.0
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237.17201	3342.0
239.07401	1861.7
239.07751	5529.1
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239.08452	90489.8
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239.11256	3250.2
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241.19841	6080.7
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249.04523	18.5
249.04895	6159.6
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249.06386	51885.5
249.06758	31192.8
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249.07877	917.1
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255.19879	1564.2
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257.22363	37886.6
257.22754	40995.4
257.23145	27890.7
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265.18521	1770.0
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265.19751	6117.8
265.2016	4920.0
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267.21133	7652.1
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269.2099	1614.0
269.21408	8801.0
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269.23923	11661.3
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269.24759	2084.4
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275.10522	83959.8
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281.20691	2561.2
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281.24271	2222.3
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283.25174	18967.0
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287.23093	4124.5
287.23553	5376.7
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287.24939	1791.6
289.23444	117.3
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289.24377	27383.3
289.24844	47576.4
289.25311	61271.1
289.25778	47453.2
289.26242	27779.8
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289.27176	2311.0
291.09592	1681.9
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291.11005	4484.9
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293.10706	39955.3
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293.12607	530416.6
293.13083	344125.8
293.13559	169012.9
293.14035	53389.2
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293.15463	5207.3
293.15939	3045.8
293.2124	2210.9
293.21716	4553.4
293.22192	6985.8
293.22668	8044.1
293.23145	6772.2
293.23621	3860.2
293.24097	1202.7
295.22705	379.3
295.23184	5670.4
295.23666	13972.8
295.24149	22808.2
295.24628	22690.1
295.2511	14121.8
295.25589	6053.7
295.26071	2005.1
297.24786	2810.2
297.25272	4817.3
297.25757	5962.8
297.26242	5419.0
297.26727	3489.9
297.27216	1383.5
301.2431	1817.1
301.24808	4244.3
301.25302	5943.5
301.258	5597.9
301.26294	3587.6
301.26791	1410.4
307.23041	5052.1
307.2355	13223.3
307.24063	21882.6
307.24573	22113.0
307.25082	14481.3
307.25592	4417.2
307.26105	1116.5
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545.34583	9620.9
545.35791	9536.9
545.37	6853.2
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563.32397	2413.0
563.33661	5989.0
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563.37469	10920.5
563.38733	4636.5
563.40002	1635.3
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579.35266	5874.8
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798.46143	3199.2
798.48279	4875.7
798.50421	5105.9
798.52563	3769.9
798.547	1837.6
799.63934	3051.1
799.66077	4831.6
799.68225	5067.2
799.70367	3556.2
799.7251	1469.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000032O
PEPMASS=1009.756398
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 630.4721; sirius atomic difference: 28C, 58H, 10N, 6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000032O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032O
SCANS=1888
ADDUCT=[M+H]+
EXACTMASS=1008.74909811
FORMULA=N/A
SPLASH=splash10-01ot-3931224403-82e62552a9d83e18d51f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000032P
PEPMASS=1024.826538
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 645.5422) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000032P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032P
SCANS=1889
ADDUCT=[M+H]+
EXACTMASS=1023.819238085938
FORMULA=N/A
SPLASH=splash10-0zmj-2962110100-086cecc47d87200fd50b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000032Q
PEPMASS=1027.638002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 648.3537) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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BEGIN IONS
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000032T
PEPMASS=1030.813843
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 651.5295; sirius atomic difference: 11C, -12H, 4Br, 4N, 8O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000032T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032T
SCANS=1893
ADDUCT=[M+H]+
EXACTMASS=1029.806542773438
FORMULA=N/A
SPLASH=splash10-0002-1963221200-3bcb62f3a7fbc06b4752
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000032U
PEPMASS=1043.631698
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=46.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=[2 Conflicting Annotations, See Library] Candidate bile acid C23_dihydroxy (delta mass 664.3474) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000032U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032U
SCANS=1894
ADDUCT=[M+H]+
EXACTMASS=1042.62439757
FORMULA=N/A
SPLASH=splash10-009i-0983310000-8001c2121aec0c1d8947
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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MSLEVEL=2
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COLLISION_ENERGY=46.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 672.2482) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000032V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032V
SCANS=1895
ADDUCT=[M+H]+
EXACTMASS=1050.52522136
FORMULA=N/A
SPLASH=splash10-002n-0692100000-5061468f846a3046f7c9
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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564.3634	171.0
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580.3642	125.0
581.36627	111.0
597.35675	125.0
601.23383	97.0
651.34698	121.0
707.38965	90.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000032W
PEPMASS=1052.85498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 673.5707) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000032W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032W
SCANS=1896
ADDUCT=[M+H]+
EXACTMASS=1051.84768046875
FORMULA=N/A
SPLASH=splash10-0udj-1952110100-823061b85c83d01fe10e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1020.28564	70.0
1022.38794	48.0
1035.6366	86.0
1037.58374	78.0
1049.83923	42.0
1049.9093	52.0
1050.89551	74.0
1051.97375	42.0
1052.58215	82.0
1052.86646	1642.0
1053.86975	1540.0
1054.69104	56.0
1054.8728	380.0
1054.96545	42.0
1055.26318	56.0
1055.53821	50.0
1055.86719	182.0
1056.08557	38.0
1056.34875	46.0
1057.82092	62.0
1058.13843	40.0
1099.37134	36.0
1235.70691	44.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000032X
PEPMASS=1098.725104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 719.4408; sirius atomic difference: 45C, 57H, 3N, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000032X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032X
SCANS=1897
ADDUCT=[M+H]+
EXACTMASS=1097.717803520495
FORMULA=N/A
SPLASH=splash10-00p1-0982000000-ec442f3b35d94e9afe2b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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563.33453	15556.3
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1067.60059	4609.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000032Y
PEPMASS=1153.53151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=49.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_dihydroxy (delta mass 774.2472) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000032Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000032Y
SCANS=1898
ADDUCT=[M+H]+
EXACTMASS=1152.52420998
FORMULA=N/A
SPLASH=splash10-055b-0694100000-dbebbc0158aa665de3c2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000331
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000331
SCANS=1901
ADDUCT=[M+H]+
EXACTMASS=1212.785763633065
FORMULA=N/A
SPLASH=splash10-0pi0-1961100000-1d8a65d590696be6f5ee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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86.06863	3119.8
89.0251	2214.9
89.039	10074.8
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95.04951	3880.9
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96.08926	4105.4
97.10154	25148.3
99.08102	7946.8
105.07023	70299.8
107.08585	153724.3
108.0893	2597.6
109.06478	2142.8
109.10149	179433.5
110.1049	8842.6
111.08081	9446.5
111.11722	12855.0
113.09622	39434.3
115.05476	2215.1
117.03376	4734.2
117.06979	5421.4
119.08574	114054.8
120.0887	3319.2
121.10143	253465.8
122.10483	11659.4
123.08139	3352.8
123.11703	222377.9
124.12003	8091.1
125.09637	10443.2
129.07043	2747.0
131.08563	48106.7
133.10127	135705.3
134.10509	3565.5
135.04402	15057.1
135.08015	2692.1
135.1169	200933.2
136.12053	5001.2
137.09645	14959.0
137.13255	182254.5
138.13605	9788.0
139.11172	5276.8
143.08527	17922.9
145.02863	12393.3
145.10117	131545.6
146.10521	4391.9
147.11682	155978.1
148.12025	4945.8
149.09625	4670.3
149.13248	171467.8
150.13631	5345.2
151.11208	13988.4
151.14827	34049.2
153.1279	2371.4
157.10118	32098.7
159.11682	127375.2
160.12012	4086.2
161.09616	2749.5
161.13257	174623.3
162.13583	13065.6
163.03897	216781.7
163.11179	5308.7
163.1481	177970.3
164.04253	5025.8
164.15173	11745.7
165.05432	2880.2
165.12724	22754.3
165.16397	19102.1
167.14438	8982.5
169.1015	4149.7
171.11696	37605.8
172.12181	2195.7
173.13252	149038.2
173.14763	4996.4
174.13695	4532.4
175.11172	12887.9
175.14812	147556.1
176.15195	8615.6
177.12772	21034.5
177.16376	119355.9
177.17879	4526.2
178.16733	4126.6
179.14296	24837.4
179.18044	2845.1
181.0497	17695.2
183.117	14163.1
185.13234	37216.8
186.13762	2243.4
187.14819	271722.4
188.1516	15425.8
189.12819	23587.1
189.1638	215860.1
190.16719	14894.6
191.14317	40835.3
191.17955	193626.8
192.18309	10393.1
193.15868	41323.9
195.17441	14452.3
197.13235	21547.0
199.14824	50618.2
200.15247	2498.3
201.12813	19906.9
201.16382	238370.1
202.16711	18766.8
203.14359	41715.8
203.17952	271545.4
204.18283	15980.3
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205.19514	311638.8
206.16289	3397.0
206.19827	20664.8
207.17429	26999.1
211.14813	20097.7
213.16389	119657.7
214.16846	4866.6
215.14677	17610.0
215.1794	159107.3
216.18237	10582.4
217.16258	33971.5
217.19507	258876.0
218.19841	17271.2
219.17435	59416.3
219.20874	16118.7
220.17776	3379.7
221.19026	12584.0
225.1638	24769.9
227.17966	62673.6
228.18347	4177.5
229.15845	14547.0
229.19489	59699.0
231.17444	141596.4
231.20979	38501.9
232.17749	11133.8
233.19006	72998.6
234.1929	3839.7
239.17938	26295.4
241.19485	42042.1
242.1969	2629.2
243.17374	13724.2
243.21078	127837.5
244.21417	10039.7
245.19086	20698.7
245.22632	21733.3
247.20573	11509.4
253.19504	94868.5
254.19722	4956.5
255.21063	57358.9
256.21512	5219.3
257.19031	14454.0
257.22638	34313.0
258.22974	2674.6
259.2059	19438.9
259.24112	20431.8
261.22101	34068.3
262.76834	2026.8
265.19507	8248.6
267.21024	34527.2
268.21469	2415.6
269.22675	36568.8
271.20587	139763.9
271.24139	37706.3
272.20923	10152.0
273.22113	28863.3
279.21048	8968.9
281.22659	22439.1
283.21381	2364.9
283.2421	12431.8
285.22153	25698.9
285.25555	4159.7
287.23618	15877.7
289.21591	42491.5
293.22614	11066.2
295.24057	16671.4
297.22272	3601.4
297.25629	3152.0
299.23694	13380.4
307.24188	10420.9
309.25867	15006.5
311.23676	5397.6
313.25183	16482.2
321.2569	17650.6
323.27362	5092.7
325.25247	19606.5
325.28845	7284.8
326.25571	2973.9
327.26654	16354.9
335.27322	38527.8
336.2774	3065.5
339.2677	14236.1
339.30496	7633.0
348.27972	3480.6
349.28973	13847.4
351.30212	3840.4
353.28384	23064.6
365.32037	18627.1
367.29929	29393.5
368.29782	2685.1
391.33594	222604.6
392.33917	36791.0
409.3465	494102.1
410.35025	63399.3
427.35703	43849.7
428.36032	3950.8
637.28778	2800.1
1083.23889	2323.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000332
PEPMASS=325.214462
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -70.0647; sirius atomic difference: -4C, -9H, 1F, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000332
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000332
SCANS=1902
ADDUCT=[M+H]+
EXACTMASS=324.20716200000004
FORMULA=N/A
SPLASH=splash10-00b9-0849000000-b191bb948a739bfdb846
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08505	75.0
96.08898	101.0
97.08689	54.0
107.0627	36.0
109.10332	457.0
111.11803	160.0
114.07174	129.0
119.08627	265.0
120.09093	84.0
121.1001	189.0
123.11502	96.0
124.02578	58.0
125.09615	58.0
126.09354	71.0
128.10431	50.0
129.03691	60.0
133.08969	138.0
135.05896	78.0
137.02361	64.0
137.13531	111.0
143.08653	129.0
145.10179	71.0
147.08128	84.0
149.12964	62.0
150.13779	75.0
151.03783	85.0
151.11002	81.0
151.14662	64.0
152.0367	110.0
156.11813	81.0
159.11668	66.0
160.12006	106.0
161.09137	64.0
161.13438	112.0
162.13145	71.0
163.11668	104.0
163.15219	79.0
167.9782	81.0
169.16035	58.0
171.12152	81.0
177.15695	46.0
178.16551	76.0
179.09352	106.0
179.17909	124.0
181.96835	61.0
183.07643	96.0
185.11583	63.0
186.22203	107.0
187.13942	58.0
188.10323	54.0
189.07532	68.0
190.16879	88.0
191.2782	32.0
195.11577	74.0
197.13609	91.0
198.18816	113.0
199.14738	94.0
199.96829	49.0
200.14626	49.0
203.13994	100.0
205.16493	53.0
205.20703	46.0
207.17319	78.0
208.11148	83.0
212.20265	78.0
214.1842	67.0
215.18065	120.0
217.19434	82.0
217.23613	73.0
220.12415	71.0
224.16563	52.0
225.12335	66.0
227.40518	39.0
231.17642	71.0
234.16003	96.0
235.14871	73.0
236.0752	28.0
237.10521	60.0
241.15871	41.0
242.16968	84.0
243.08989	38.0
246.15137	139.0
251.14177	56.0
252.04788	67.0
262.14233	34.0
266.09943	83.0
267.2392	55.0
273.26147	237.0
277.15353	40.0
279.2243	89.0
281.18994	57.0
281.22653	107.0
281.43799	43.0
290.20914	48.0
293.14261	56.0
295.16153	71.0
296.15076	74.0
300.10837	49.0
305.23193	47.0
308.20102	40.0
309.2963	43.0
310.31491	285.0
313.16055	114.0
317.1326	27.0
322.25696	101.0
323.18518	129.0
323.24182	1194.0
324.23862	224.0
324.32242	26.0
325.21976	1134.0
325.25705	710.0
325.3168	69.0
326.22037	279.0
326.25552	74.0
326.31287	82.0
326.37473	103.0
327.15225	94.0
327.18292	87.0
327.24677	225.0
328.25452	75.0
328.29056	42.0
341.18863	59.0
342.19522	65.0
346.13486	53.0
358.89554	76.0
359.19064	51.0
360.19473	75.0
377.19125	39.0
410.28036	75.0
432.2395	34.0
512.42737	73.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000333
PEPMASS=325.257663
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -70.0215; sirius atomic difference: -6C, -6H, 1B, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000333
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000333
SCANS=1903
ADDUCT=[M+H]+
EXACTMASS=324.25036344
FORMULA=N/A
SPLASH=splash10-004i-0469000000-76a2d9c88a0486bc39cc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07269	138.0
83.08848	108.0
91.05775	81.0
93.07329	132.0
94.06583	113.0
95.05013	99.0
95.08895	235.0
97.0666	148.0
105.03535	363.0
105.07134	229.0
106.06861	98.0
107.05153	151.0
107.08693	314.0
109.06757	133.0
109.08063	135.0
109.10327	104.0
119.08852	151.0
120.08481	77.0
121.07004	131.0
121.10454	173.0
122.06529	184.0
123.04706	271.0
123.08364	161.0
123.12148	89.0
124.11848	127.0
125.06293	81.0
125.09867	211.0
126.09382	158.0
131.05495	87.0
133.10655	112.0
134.09937	95.0
135.08395	195.0
137.06313	109.0
137.10223	120.0
139.12718	114.0
141.02377	99.0
143.08667	103.0
143.11006	97.0
145.1039	103.0
146.10582	85.0
147.04749	150.0
147.0827	154.0
148.07713	88.0
149.03329	93.0
149.06355	217.0
149.10132	107.0
150.04218	96.0
151.07507	123.0
151.12891	102.0
152.13504	244.0
153.1015	124.0
154.12659	80.0
158.10542	82.0
159.12167	133.0
161.06296	76.0
161.099	102.0
162.07007	92.0
164.11093	95.0
164.14726	88.0
165.12038	326.0
165.14232	164.0
166.08507	83.0
167.04222	129.0
167.07643	99.0
167.1227	142.0
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169.1104	154.0
171.03291	88.0
171.123	81.0
172.12054	100.0
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176.10796	85.0
176.14568	85.0
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177.13092	127.0
178.13065	76.0
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180.08138	108.0
180.10873	178.0
181.05212	130.0
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183.11859	92.0
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185.05472	321.0
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187.11899	76.0
187.15468	80.0
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190.09624	97.0
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195.10744	106.0
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197.05197	171.0
198.15515	84.0
203.0647	494.0
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209.12166	332.0
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211.07132	111.0
215.02533	319.0
215.06879	108.0
217.07758	91.0
219.11412	82.0
221.073	250.0
221.11606	85.0
221.168	107.0
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224.16188	110.0
225.04976	77.0
226.0919	86.0
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267.05328	183.0
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277.10413	2817.0
277.19962	102.0
278.10672	216.0
279.21985	103.0
281.22977	514.0
285.07547	108.0
285.09949	92.0
288.2056	419.0
289.07635	124.0
289.2059	182.0
289.23639	150.0
292.24252	89.0
293.22232	78.0
295.11859	291.0
305.0741	278.0
305.18469	155.0
305.23209	314.0
306.17712	107.0
306.21613	1321.0
307.08942	135.0
307.14624	122.0
307.24722	2775.0
308.09491	82.0
308.15677	80.0
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309.2338	109.0
323.08502	442.0
323.15576	383.0
323.19205	1849.0
323.24301	493.0
324.15912	228.0
324.19833	268.0
324.2316	205.0
325.16791	645.0
325.21051	1509.0
325.25809	12632.0
326.26093	1909.0
327.18842	179.0
327.22656	245.0
327.26395	259.0
618.29004	88.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000334
PEPMASS=339.253296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -56.0259; sirius atomic difference: -3C, -4H, -1O; buddy atomic difference: -3C, -4H, -1O); potential ISF; spectral match to CCMSLIB00004715247, 2-(2-hydroxybut-3-en-2-yl)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000334
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000334
SCANS=1904
ADDUCT=[M+H]+
EXACTMASS=338.245995898438
FORMULA=N/A
SPLASH=splash10-0ac0-3911000000-be16f0b45b621bb37ba7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01846	2183.8
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57.07038	5991.1
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62.0606	1367.7
67.05461	9799.9
69.03396	3894.6
69.07022	23580.1
71.04949	7029.4
79.05442	7761.9
81.06763	2417.2
81.07006	55722.9
82.07343	2605.2
83.04933	7768.2
83.08566	16132.4
84.08101	1308.1
85.02869	2700.6
85.0649	9722.5
85.75555	1053.4
86.09664	2140.4
87.04439	1426.6
87.13286	1113.2
90.78105	1101.1
91.05444	4053.3
93.06997	27198.7
93.07284	1321.2
94.07336	1238.5
94.98586	1175.0
95.04918	20667.5
95.052	1374.3
95.08558	42867.4
95.08849	1907.7
96.08908	2852.5
96.35976	1059.4
97.06487	9102.0
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99.0443	3800.4
99.08051	7095.6
101.04803	1124.5
101.05987	2493.7
103.03904	1194.2
105.06998	13376.8
107.04939	3514.9
107.08553	28467.7
107.23591	1035.0
108.08895	2049.8
109.06487	45307.8
109.10123	35571.9
110.06831	1107.2
110.10458	2194.0
111.04425	4378.9
111.08043	18488.2
111.11706	4734.7
113.02325	1667.6
113.05975	6102.8
113.09624	1846.1
114.35786	1207.1
115.03916	1770.4
117.07014	2958.1
119.08562	15768.4
119.08936	1479.3
120.08112	3867.0
121.06506	4642.6
121.10117	27972.8
121.10508	2081.4
122.10465	1634.6
123.0443	3399.3
123.08035	7891.1
123.11683	39628.4
124.12044	3154.4
125.05965	7190.2
125.09612	8998.6
125.09998	1149.2
125.13274	1829.9
126.09175	1402.1
127.07552	6672.5
127.11182	7642.9
129.06995	1674.8
131.08556	5957.3
133.06479	1535.5
133.07535	1144.8
133.10118	14415.1
134.10468	1450.6
135.08031	5410.5
135.11671	15286.5
136.11224	1822.4
137.06012	2901.4
137.0961	17473.2
137.13249	31977.3
137.13757	1704.0
138.09944	2724.7
138.13605	5251.2
139.07555	4075.0
139.1118	9341.2
140.07037	1390.2
141.05487	3095.6
141.09099	2853.9
141.12753	2656.4
141.63991	1145.1
143.07059	5158.8
143.08583	2872.7
144.08087	1805.5
145.10126	10573.6
146.06041	3793.1
147.04433	1214.7
147.08054	5191.6
147.11685	16809.9
148.12001	1895.7
149.09616	9248.3
149.13254	16696.3
151.07541	8093.9
151.11177	10403.8
151.14828	2609.1
153.09119	4985.8
153.12738	2803.3
155.07091	1985.6
155.10663	6945.5
157.10126	5393.9
157.12244	1398.0
159.06543	1941.6
159.08107	1525.4
159.11696	11577.0
161.09624	6452.5
161.13243	7600.4
162.09187	1301.8
163.07573	1419.8
163.11192	8568.1
163.14835	4340.1
164.0706	1580.1
165.09103	13664.2
165.12746	8677.6
167.07018	7152.4
167.10706	6955.0
167.14357	1220.0
169.0862	2201.0
169.1226	1240.0
171.10164	1651.7
171.11723	4278.0
173.09627	1548.6
173.13264	8432.8
175.11194	9435.7
175.14813	6601.5
177.0912	3049.2
177.12782	3969.3
177.16425	4548.0
178.08598	1740.4
178.12337	1086.5
179.07079	1151.5
179.10674	5654.6
179.14308	1893.4
179.18022	1226.6
180.10213	3300.5
180.10983	1403.1
181.08655	1329.7
181.12228	6004.0
182.08099	1724.9
182.09674	2080.1
182.11787	6438.4
183.10193	5293.2
183.11711	1560.8
183.13829	2081.9
184.10541	1706.7
185.11781	1630.4
185.13286	3873.3
187.11172	1194.1
187.1485	5190.4
189.09131	3774.2
189.11298	2274.5
189.12744	1895.6
189.1642	4310.0
191.08174	1788.2
191.10686	1933.4
191.14319	3532.1
193.12247	3880.0
193.15868	1911.3
193.21446	1357.1
195.10226	1497.0
195.13835	1500.6
196.13327	2183.9
197.11729	3560.0
197.13268	2705.5
199.14809	5530.0
201.10245	2244.0
201.12801	1974.4
201.16452	1535.8
203.12746	1506.2
203.14355	2871.3
203.17981	1285.3
205.08655	1276.9
205.1591	3664.5
207.13843	3398.7
208.09755	1530.6
209.05585	1470.9
209.15436	1825.7
209.19038	3505.1
211.13225	1373.6
211.14815	2025.3
213.12704	1443.7
213.1642	5441.5
213.27576	1422.5
215.14317	2515.4
215.17966	2199.6
217.14304	1225.8
217.15906	3280.9
217.1951	2241.9
219.13889	1326.3
221.15387	2845.3
223.14914	1155.3
225.11241	3085.5
227.14362	1377.5
227.17995	2377.2
229.15962	1451.0
231.17439	1521.8
233.15385	2436.3
233.19077	2192.8
235.16971	2916.8
235.20743	1412.8
239.16498	1582.1
241.08775	1220.1
241.15854	1160.3
243.17516	1423.9
245.15431	1779.6
245.22673	2193.5
247.17	2880.0
253.18068	1463.6
255.1133	2108.0
257.22714	2871.6
259.17004	4235.0
261.18512	2116.7
261.54987	1167.2
265.18015	2392.0
267.21228	2435.2
269.15369	2846.8
269.19016	1433.3
273.18579	3685.0
275.23712	2481.0
277.1795	5585.9
281.22726	2453.4
285.22141	6317.8
287.16382	5671.9
287.20056	2173.7
287.2366	2132.4
289.1803	3257.5
290.04437	1199.1
291.19611	3224.1
293.24872	1806.9
303.15994	3230.5
303.19583	2244.3
303.2319	22543.7
304.23492	6153.9
305.17508	8176.6
305.21109	2866.7
305.22787	1433.8
305.24817	3823.2
321.16898	2663.4
321.20618	1317.1
321.24246	13029.8
322.2471	2680.9
323.18594	3308.2
323.23773	2538.2
323.25613	1535.8
338.24057	1254.3
339.17719	7494.4
339.2334	1853.5
339.25363	5663.0
340.22946	1627.9
340.25601	1443.0
341.19479	5880.2
341.24805	22108.7
341.26877	2508.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000335
PEPMASS=339.265714
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=26.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -56.0135; sirius atomic difference: -4C, -4H, 2N, -2O; buddy atomic difference: -4C, -4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000335
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000335
SCANS=1905
ADDUCT=[M+H]+
EXACTMASS=338.25841358
FORMULA=N/A
SPLASH=splash10-000l-0249000000-2c996fde53bcb361c447
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.03165	11.0
81.06415	35.0
90.05714	22.0
95.08612	26.0
96.04813	28.0
108.08108	32.0
114.06049	21.0
119.04325	25.0
119.08393	21.0
121.01418	13.0
123.11188	37.0
132.05956	22.0
133.58902	11.0
138.53021	28.0
139.08696	50.0
141.0238	32.0
145.10675	30.0
157.1024	25.0
159.03351	19.0
159.1161	22.0
165.02051	31.0
169.10014	23.0
173.13528	41.0
176.10814	13.0
177.03972	38.0
181.09718	17.0
184.2097	23.0
184.97926	26.0
185.13245	24.0
196.07217	21.0
198.03516	35.0
202.12784	17.0
203.14099	25.0
205.15556	23.0
207.21759	25.0
210.09781	64.0
210.79868	34.0
213.16603	17.0
215.01936	34.0
215.18127	13.0
222.15558	30.0
229.13438	15.0
238.25333	21.0
239.17146	22.0
240.09857	21.0
242.15034	21.0
247.63069	21.0
249.16183	22.0
250.11264	35.0
250.25301	25.0
255.13277	23.0
255.93002	19.0
256.10315	37.0
256.13495	32.0
257.21521	20.0
258.15372	17.0
261.18997	11.0
262.12982	26.0
265.13657	26.0
267.10117	19.0
275.18655	24.0
277.2034	34.0
278.15387	47.0
278.27814	21.0
279.27881	24.0
280.26801	40.0
281.23001	39.0
283.20944	19.0
285.06943	29.0
287.14282	26.0
291.2674	22.0
292.22879	20.0
293.21246	28.0
295.24405	22.0
298.27499	77.0
305.2334	20.0
306.17368	22.0
308.12836	24.0
308.70596	26.0
310.1575	26.0
314.42618	23.0
317.67572	38.0
320.26425	35.0
321.25403	46.0
322.23154	13.0
322.25848	45.0
322.50684	30.0
323.24338	36.0
325.25113	32.0
328.62143	35.0
329.71811	25.0
333.53888	13.0
335.30508	14.0
337.23535	419.0
337.50342	18.0
337.76971	12.0
337.95724	21.0
338.09628	21.0
338.23846	90.0
338.70859	18.0
339.26758	253.0
339.31741	67.0
340.19034	23.0
340.27136	150.0
340.31915	21.0
340.36047	35.0
341.24695	65.0
341.34277	23.0
342.29944	351.0
342.3801	29.0
351.14975	17.0
357.27322	14.0
382.19339	11.0
385.19418	12.0
475.371	19.0
511.12207	26.0
527.37958	16.0
539.31061	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000336
PEPMASS=341.210121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0691; sirius atomic difference: -1C, -10H, -2O; buddy atomic difference: -1C, -10H, -2O); potential ISF; spectral match to CCMSLIB00010118299, Norethisterone acetate CollisionEnergy:205060 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000336
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000336
SCANS=1906
ADDUCT=[M+H]+
EXACTMASS=340.20282061645
FORMULA=N/A
SPLASH=splash10-0006-3912000000-d7d6ec99024dfdce7ef9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01865	4733.4
55.05503	9459.6
57.03429	8478.9
62.51514	2279.8
63.823	2146.0
67.0549	17646.6
69.07059	10619.9
70.06561	2809.0
71.0499	10377.1
71.08613	4251.2
71.73248	2845.1
79.05475	24830.4
81.03378	3057.3
81.07042	22204.3
83.04974	3927.6
83.08599	5033.2
85.02872	6627.8
85.06509	3296.6
86.23365	2291.2
87.76279	2229.2
91.05469	28343.7
93.07042	23054.9
95.04958	5860.0
95.08581	17281.1
97.065	5069.7
99.08077	3717.4
100.31872	3299.8
105.07024	28285.1
107.04328	2229.8
107.04935	15251.3
107.08591	15515.1
109.06517	61772.7
109.10126	6749.7
114.05507	4553.7
115.05441	2305.6
117.07001	20328.7
119.0858	20470.7
121.06527	6832.1
121.10143	6736.1
123.08076	7138.6
125.09694	2929.7
129.07002	21445.4
131.08554	24158.4
133.06511	4145.5
133.10136	10118.9
135.08044	10864.4
135.11705	2422.6
137.09602	2754.1
141.06967	9291.2
142.0777	3111.6
143.08527	18680.9
144.09331	2505.8
145.06454	3972.6
145.10101	18712.5
146.48953	2646.7
147.08008	3074.9
147.11696	10232.8
149.09586	15400.2
149.13222	2996.5
151.11215	4474.3
153.06967	4129.4
155.08545	8846.7
157.1015	14950.1
159.08028	3893.2
159.11696	10589.9
161.09624	5523.1
161.1321	4421.5
163.11188	4212.3
167.08557	7981.1
169.10086	14033.0
171.11676	21060.6
173.09602	5605.3
173.13245	7711.6
175.11198	5391.8
177.12721	5310.0
179.08534	3685.3
181.10136	6880.5
182.11761	10352.5
183.11664	9683.4
185.09634	5638.7
185.13254	10422.8
187.11221	3148.0
191.10646	2481.2
193.09927	4571.7
193.1216	2728.9
193.37273	2700.1
195.11717	5976.8
197.13232	7982.0
199.11163	3892.3
199.14793	9240.4
201.12662	5178.4
205.10126	3906.4
207.11682	5446.1
209.13251	6497.5
211.14828	3497.8
213.12749	7700.9
213.16365	8296.4
215.14209	3084.7
216.14555	3437.9
221.13245	2844.3
223.14836	4294.6
225.12691	2904.7
227.14223	4830.6
231.1375	6859.0
233.1331	3936.7
235.14738	3047.4
239.14047	3086.7
239.17949	4029.4
243.13896	3051.5
245.15356	6332.5
248.40149	2826.2
259.1691	3262.4
263.18112	2572.6
267.17398	7288.6
269.15335	3238.9
281.2261	9156.8
295.20325	3330.4
305.19043	4477.9
305.22403	3468.0
314.34293	2775.6
323.20007	14793.6
323.23596	6218.7
341.15173	4162.1
341.16672	3973.9
341.21027	64785.0
341.24786	65753.8
341.30286	6447.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000337
PEPMASS=341.210779
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0684; sirius atomic difference: -1C, -10H, -2O; buddy atomic difference: -1C, -10H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000337
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000337
SCANS=1907
ADDUCT=[M+H]+
EXACTMASS=340.203479338762
FORMULA=N/A
SPLASH=splash10-00kb-1941000000-526125230a2df8c89337
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.11569	2144.6
54.26392	2254.2
55.05215	2397.8
55.05482	12666.3
56.92037	2111.4
57.03418	19323.3
57.07049	7236.4
59.04972	3706.8
62.06051	4349.6
67.0547	17890.9
69.03405	8029.3
69.07046	19901.0
70.06558	4358.5
71.04949	5539.0
71.08605	10204.5
73.04746	6100.2
74.09671	4103.2
79.05477	17424.8
81.07039	51587.0
83.04952	13546.9
83.08597	9552.9
84.08136	2805.1
85.06521	6781.6
88.11233	4359.8
91.05365	22154.0
93.07029	45510.5
95.04946	8236.1
95.07923	3602.9
95.08588	60516.3
97.06519	29767.6
97.10142	4881.8
99.04459	3466.5
99.0809	8304.9
105.03358	6841.6
105.07011	110967.3
105.07816	4479.3
106.0732	4652.4
107.04934	6191.3
107.0857	54123.5
107.09191	1338.9
109.06503	64789.5
109.1014	32749.6
111.08064	9636.7
117.06986	12418.8
119.04956	5370.9
119.08563	134369.3
121.06488	33398.2
121.10139	39527.7
123.0805	27388.1
123.11711	18293.2
125.05949	3288.4
125.09615	4781.2
127.07589	2694.4
129.0699	18373.1
131.08553	49281.8
133.0649	13191.8
133.0896	4465.6
133.10115	101138.6
135.08029	29685.8
135.11665	27488.0
136.03859	2586.3
137.05898	4086.3
137.09624	13570.6
137.13217	3514.3
139.11137	2587.5
141.09093	3146.2
143.08539	56919.8
145.0648	3355.0
145.10109	94425.9
147.08032	136540.7
147.11671	45162.5
149.09596	20546.5
149.13229	13359.6
151.07526	20966.6
151.11133	5710.0
153.09091	4940.3
155.08545	18277.6
156.09195	3242.6
157.06458	3219.7
157.10117	39596.4
159.08064	13563.6
159.11671	65805.0
161.061	2440.9
161.09599	44087.6
161.13226	34690.8
162.10361	2477.3
163.1113	17448.8
163.14722	4030.0
165.09045	4411.4
167.08475	3376.4
167.10661	4030.9
169.10083	28646.9
171.08049	9345.4
171.11665	161336.3
173.0961	50174.3
173.13214	46642.5
175.07518	156780.4
175.11079	23584.5
175.14771	23222.0
177.09082	4698.3
177.12761	12528.7
179.0905	2953.0
179.10643	16725.4
181.10144	8732.3
181.12103	5516.6
183.11674	29646.1
185.09596	7255.7
185.13242	35097.4
187.11116	18737.3
187.13013	3149.9
187.1478	19710.5
189.09134	15600.1
189.12711	25465.6
189.16354	3825.8
191.10658	7639.7
191.14212	4720.8
193.08534	37457.2
193.1013	3420.3
193.12216	6741.0
194.12904	2824.5
195.11717	18838.4
197.09607	5887.8
197.13225	31361.9
199.08815	5420.2
199.11154	15015.2
199.14772	38915.6
200.08919	6264.8
201.10434	4877.5
201.12759	16908.3
201.16316	4785.3
203.06992	29971.6
203.10565	4734.4
203.14235	6643.6
205.12244	6737.7
205.15919	3334.8
207.09915	35749.4
207.11771	9900.1
207.13753	3954.7
209.13231	28212.8
209.1526	5010.3
210.13989	9859.0
211.11253	10625.5
211.14859	18197.5
213.12717	22574.4
213.16348	29623.8
215.1431	16133.1
215.18027	3242.2
217.08611	8293.5
217.121	6772.4
217.15826	9977.9
219.13797	6033.2
219.23175	15592.8
221.08014	3944.0
221.11459	6741.4
221.13698	12258.9
223.14839	25593.2
225.10463	3053.4
225.12695	12379.5
225.16318	20852.5
227.08223	5547.7
227.14235	12717.4
227.17932	9311.5
228.08476	7836.7
229.15765	3934.6
230.97037	2610.2
231.13739	15331.2
233.15367	6657.4
235.0961	24832.7
235.1497	12276.4
237.13377	3995.0
237.1633	29517.4
239.14452	13703.1
239.17813	13360.9
240.18701	5776.0
241.15739	8543.9
241.19513	4341.4
245.15349	7744.0
247.14566	3024.5
248.15602	4589.3
249.11264	14586.1
249.16298	31706.1
250.17258	3896.6
251.14301	2549.9
251.17926	12864.5
252.18613	2777.7
253.15884	9488.7
253.19453	43176.0
254.20232	5889.7
255.17369	22356.9
257.15561	3931.8
257.18967	18723.3
259.16919	5360.7
262.17163	3372.2
263.17819	3232.1
265.15829	20713.6
267.17441	121238.4
267.20822	8815.9
268.18268	3849.3
269.18948	10027.9
271.17523	2353.0
271.20578	34784.6
277.19443	42088.7
279.2114	4722.7
280.18213	5161.2
281.18954	5893.9
281.22598	15313.9
283.16879	19099.1
285.18475	4137.3
285.21848	2989.1
295.14624	3486.9
295.1748	3694.7
295.20535	167141.0
295.23572	3615.7
299.20251	3236.4
305.18811	8012.2
305.22665	8136.9
313.21582	101340.1
323.20355	21161.6
323.23447	14894.9
341.10272	3656.0
341.20911	58853.1
341.25021	93718.5
341.31665	3378.4
359.02786	5532.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000338
PEPMASS=341.246839
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0324; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF; spectral match to CCMSLIB00003134555, Spectral Match to 4(5)-EpDPE methyl ester from NIST14 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000338
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000338
SCANS=1908
ADDUCT=[M+H]+
EXACTMASS=340.239538619625
FORMULA=N/A
SPLASH=splash10-0006-1966000000-b9d8975f54540098e3dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.40773	2936.6
79.05475	72801.2
81.07043	147740.7
83.08611	51017.2
84.58521	3440.3
85.06523	18611.0
86.39686	3316.8
91.05466	79562.1
93.07032	172864.1
94.68307	3586.1
95.04935	10121.6
95.08594	167031.4
97.06494	7457.3
97.10138	10121.2
99.04413	3479.5
99.08064	4544.2
105.0702	222121.3
107.08583	288626.5
109.06509	8703.4
109.10149	111315.9
111.08059	13073.7
113.05991	7189.4
115.0545	6097.4
117.07008	46296.8
119.08569	233029.8
119.50484	3253.8
121.1013	146246.3
121.11028	6972.9
123.08061	14640.4
123.11715	33062.1
125.05995	5391.5
127.07545	10202.0
128.06189	5559.3
129.0697	16365.2
131.08559	118135.7
133.10118	226730.3
135.08025	29168.1
135.11679	113759.4
137.0966	7983.0
139.07484	5801.2
141.06976	4072.4
141.09088	4751.2
142.07802	4573.0
143.08545	69800.7
144.09335	8199.9
145.10114	228114.9
147.08029	5142.4
147.11671	272591.6
149.09618	14330.4
149.13242	65688.3
151.07509	3608.8
153.09082	34525.1
155.08522	18605.5
156.09357	9022.2
157.08824	7673.4
157.10112	118518.2
159.11674	396843.2
161.09572	21445.8
161.13231	218905.6
163.11171	19166.9
163.14848	26407.6
165.09137	10352.6
165.12784	3440.4
167.10672	38436.6
169.1011	84250.2
170.10902	4331.6
171.11668	501910.2
172.12372	4676.6
173.09613	10632.7
173.1324	254908.8
175.11176	24017.9
175.14807	95385.9
177.0903	9014.7
177.1272	10989.5
177.16353	7693.0
179.1067	74173.7
181.10106	13691.7
181.12195	29783.7
182.10898	12837.6
183.11682	51977.3
184.12456	5273.7
185.13234	284793.0
186.13965	4794.2
187.11325	9396.9
187.14803	157064.3
189.12804	16310.4
189.16335	43276.5
191.10699	31579.9
191.14194	6316.5
193.12218	69499.0
195.11668	54123.7
195.13757	19377.1
197.13242	144545.6
198.13977	4363.8
199.14799	301926.9
200.1554	6772.0
201.12749	22688.0
201.16362	65809.5
203.14272	10090.7
205.12135	16674.4
205.15762	6481.9
206.78104	3680.9
207.1187	3787.5
207.13763	50270.6
209.13298	35288.9
209.15121	5495.7
211.12978	6629.6
211.14787	85565.1
213.12791	262312.4
213.16347	465264.8
215.1432	73863.2
215.17859	36090.6
217.12248	9553.4
217.15814	4844.4
219.13811	32257.3
221.13203	10313.8
221.15356	23611.5
223.14815	67809.4
225.12766	4868.0
225.16344	47770.6
226.16957	3726.1
227.14378	66223.4
227.17892	102128.2
229.15878	53706.2
231.13774	268927.1
233.1304	7975.2
233.15346	143632.8
235.14761	15511.3
235.16898	18179.6
237.16388	31008.8
238.12209	4389.4
239.14337	7557.2
239.15445	4529.1
239.17892	66459.8
241.15857	57560.3
241.19498	31361.0
245.12801	7120.4
245.15356	147564.3
247.16905	150927.8
249.16312	33929.4
249.1846	5697.6
251.17889	15999.8
253.15855	12547.8
253.19508	32570.9
254.20271	94318.8
255.17426	16491.3
255.20955	9570.6
257.1532	10348.6
259.16925	102078.8
261.1846	14089.9
263.17868	21152.2
265.19485	15929.2
267.17392	22044.9
267.21072	5743.8
271.1698	8865.9
273.18466	32245.0
275.19949	8451.3
277.19461	13262.4
279.21054	191864.3
281.22598	543759.6
285.18442	43697.4
287.19971	17406.7
290.20111	4493.8
295.20468	12398.5
295.24152	38322.3
299.2009	20872.9
305.22617	208130.9
313.21408	6813.5
323.23666	415710.8
326.22211	4144.5
341.24725	3692049.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000339
PEPMASS=341.247708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000339
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000339
SCANS=1909
ADDUCT=[M+H]+
EXACTMASS=340.240408072394
FORMULA=N/A
SPLASH=splash10-0006-1947000000-bfac034f31bda7076f5a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05486	3254.1
81.07044	6929.2
83.08608	2278.4
91.0546	4307.5
93.07032	4559.3
94.34476	2067.9
95.0859	6532.5
105.07037	11912.0
107.08574	10474.0
109.10161	6321.3
117.10156	2307.2
119.08568	10695.4
121.10125	5969.7
129.65021	2161.1
131.08537	6962.2
133.10117	10837.5
135.11647	6210.5
143.08562	4794.9
145.10127	7971.4
147.11691	14122.0
157.10139	3699.0
159.1169	20364.3
161.13271	10974.4
164.29466	3207.1
169.10139	5252.9
171.11664	22146.1
173.13231	11951.9
175.14822	4266.2
179.10693	4147.9
183.11795	3498.6
185.132	14238.4
187.14798	10241.4
189.16377	3203.7
191.10663	3889.2
197.13225	6148.0
199.14819	14957.6
208.91074	2264.4
211.14836	4616.7
213.12744	9749.1
213.16341	20778.5
215.14316	3834.5
225.16313	2771.4
227.17912	4907.1
229.15721	3311.7
231.13838	11811.0
233.15388	6429.6
241.19402	2853.8
245.15152	4881.4
247.16899	6428.3
249.16371	2822.8
254.20218	3980.3
259.16931	4950.9
279.21021	7492.0
281.22629	24324.8
305.22574	10056.7
323.23709	20646.1
337.28552	2426.3
341.24744	177172.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033A
PEPMASS=341.246287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0329; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033A
SCANS=1910
ADDUCT=[M+H]+
EXACTMASS=340.23898743099903
FORMULA=N/A
SPLASH=splash10-0006-1539000000-e5ae624a7734a16496b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
66.06884	1051.0
66.28922	975.0
69.62657	940.0
81.07037	2447.0
81.10062	974.4
83.08598	1904.3
92.66295	1497.1
95.08589	4044.6
105.06993	2436.3
107.08574	2036.4
109.10157	1430.0
119.08521	1213.0
121.10077	1580.4
133.1012	1520.8
135.1171	1720.4
142.38612	1028.4
145.10049	1949.3
147.11682	4088.2
155.08673	1136.9
157.10104	1525.5
159.11673	6293.0
161.13121	3502.8
171.11609	1215.6
173.13217	1998.4
175.14886	1281.9
187.14723	1548.6
197.13274	1427.9
199.1485	2657.9
199.89787	1137.6
213.16347	5636.0
220.42583	1191.4
253.19553	1164.3
254.20184	9420.0
281.22586	6890.6
305.22662	4086.7
323.23572	10535.1
341.20575	1995.9
341.24646	45403.8
341.28537	2162.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033B
PEPMASS=341.246313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0329; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033B
SCANS=1911
ADDUCT=[M+H]+
EXACTMASS=340.239013079868
FORMULA=N/A
SPLASH=splash10-0006-1948000000-6a00169013accee2adc5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05498	4932.8
81.07039	8083.0
91.05471	4609.8
93.07032	10530.2
95.08608	12684.0
101.82171	2229.4
105.07021	10740.5
107.08588	13411.9
109.10123	3058.2
119.08576	8702.2
121.10135	7013.9
124.25862	2417.2
131.08592	3200.5
133.10133	6473.8
135.11693	4734.2
145.10107	8599.4
147.11693	12770.9
149.13287	3144.9
157.10092	6624.3
159.11702	19207.3
161.13271	7433.6
161.74495	2556.0
169.10129	3900.2
171.02776	2627.9
171.11687	22951.0
173.1326	10524.7
175.14832	3054.7
179.10692	6231.4
183.11746	2749.0
185.13287	12461.5
187.14822	7198.1
193.12263	3275.2
195.11383	2700.3
197.13242	7258.9
199.14833	11801.0
201.16324	4903.2
213.12755	9991.4
213.16345	21370.5
223.14861	3396.0
225.16417	2704.7
227.17856	3793.6
231.13823	13340.2
233.15338	7368.9
239.17932	3176.7
245.15376	7448.8
247.16957	6651.6
254.20251	3729.7
259.16891	6704.6
279.21033	6480.9
281.22577	19833.5
305.22623	7800.6
323.23651	17814.7
341.24753	175845.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033C
PEPMASS=341.246394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0328; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033C
SCANS=1912
ADDUCT=[M+H]+
EXACTMASS=340.239093930602
FORMULA=N/A
SPLASH=splash10-00kf-2098000000-16c221b2fd3ee841f388
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.99044	828.9
81.07021	1431.7
85.02889	1297.2
87.19387	1073.1
88.36932	1016.2
92.65968	1683.3
107.08493	1239.5
173.1315	1687.7
200.17604	1345.1
202.08594	1243.0
213.16377	1539.6
219.11203	5422.0
254.20303	4961.9
261.12173	4478.9
265.11804	8121.2
266.93155	1098.9
281.22559	1495.1
305.22522	1090.4
307.13062	1604.7
320.88971	1175.3
323.23581	5584.0
325.34042	1167.6
341.13126	1456.5
341.1731	1826.2
341.24536	13099.5
341.2807	1818.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033D
PEPMASS=341.246315
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0329; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033D
SCANS=1913
ADDUCT=[M+H]+
EXACTMASS=340.23901515
FORMULA=N/A
SPLASH=splash10-0006-0659000000-c8e32deec3a9248873af
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05394	71.0
79.92801	35.0
80.05193	31.0
81.07153	56.0
82.6684	26.0
89.38704	11.0
93.07076	134.0
95.08562	58.0
100.94336	36.0
105.06923	20.0
107.07134	54.0
109.1029	61.0
113.06017	23.0
117.08055	31.0
119.08512	45.0
121.10302	110.0
123.11803	52.0
125.76453	30.0
127.07731	26.0
129.06976	18.0
130.08777	22.0
131.08519	60.0
132.08836	41.0
133.09929	65.0
133.8363	30.0
135.08148	19.0
135.11435	18.0
143.08116	54.0
143.59592	21.0
144.0876	50.0
145.09988	84.0
146.10805	21.0
147.08295	42.0
147.11748	64.0
149.13312	24.0
151.07298	25.0
153.09003	43.0
154.0674	21.0
155.08136	39.0
156.09419	43.0
157.10089	36.0
158.84077	28.0
159.11989	66.0
159.85553	25.0
161.1002	17.0
161.12903	51.0
162.13762	20.0
166.13586	31.0
167.08888	21.0
169.10222	36.0
170.11087	16.0
170.14171	29.0
171.11333	138.0
172.12338	61.0
173.13072	193.0
174.96907	23.0
177.12527	22.0
177.15579	22.0
179.10869	53.0
181.08649	23.0
183.06245	37.0
183.12007	36.0
184.13252	28.0
185.09943	22.0
185.13306	226.0
187.1472	46.0
189.13477	20.0
189.16348	51.0
191.10281	22.0
191.14012	19.0
193.11623	66.0
194.11778	19.0
197.13071	99.0
198.13478	32.0
199.1073	23.0
199.14363	76.0
199.81691	28.0
200.15123	55.0
201.1281	15.0
201.15944	16.0
202.13858	25.0
205.12769	25.0
207.13162	19.0
207.16827	17.0
210.08371	16.0
210.14502	13.0
212.14992	12.0
212.96336	39.0
213.11003	25.0
213.16571	115.0
214.13174	20.0
214.1683	24.0
215.14281	74.0
216.0834	22.0
217.9731	27.0
219.13319	27.0
221.15161	19.0
222.16205	65.0
225.11064	12.0
225.16237	46.0
227.14253	19.0
227.16647	28.0
229.10439	33.0
230.06898	34.0
231.11253	27.0
231.13615	122.0
231.16919	18.0
231.7166	17.0
232.14122	48.0
233.14487	48.0
237.11293	28.0
239.09912	17.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033E
PEPMASS=341.24646
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0327; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033E
SCANS=1914
ADDUCT=[M+H]+
EXACTMASS=340.23916009000004
FORMULA=N/A
SPLASH=splash10-0006-0649000000-0b61d19fd71ad94d05ac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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426.49243	12.0
427.22122	22.0
1776.23083	24.0
1863.50952	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033F
PEPMASS=341.246467
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0327; sirius atomic difference: -5C, -6H, 2N, -1O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033F
SCANS=1915
ADDUCT=[M+H]+
EXACTMASS=340.23916736
FORMULA=N/A
SPLASH=splash10-0006-0669000000-dc9c7d87944de421a1b2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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349.0629	17.0
366.25409	20.0
443.16501	21.0
456.23636	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033G
PEPMASS=341.246432
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0328; sirius atomic difference: -5C, -6H, 2N, -1O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033G
SCANS=1916
ADDUCT=[M+H]+
EXACTMASS=340.23913171000004
FORMULA=N/A
SPLASH=splash10-0006-0759000000-e05d6f0dd036145a2b38
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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361.12408	29.0
387.0043	18.0
473.39069	25.0
628.0636	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033H
PEPMASS=341.246586
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0326; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033H
SCANS=1917
ADDUCT=[M+H]+
EXACTMASS=340.239286101182
FORMULA=N/A
SPLASH=splash10-0006-0429000000-754d90b0f511aedca88b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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80.74704	1045.6
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145.10132	1749.6
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173.32396	1114.4
175.11057	1631.1
185.13112	1455.2
199.14836	2801.3
213.12842	1205.0
213.16428	5549.8
220.89522	1134.0
231.13768	1916.4
269.53583	1185.9
281.22559	2232.9
305.22803	1619.0
323.23685	1640.0
341.24698	28634.4
341.28375	2159.9
342.25061	4810.1
356.03653	1477.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033I
PEPMASS=341.247684
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033I
SCANS=1918
ADDUCT=[M+H]+
EXACTMASS=340.240383876216
FORMULA=N/A
SPLASH=splash10-0006-2957000000-1304cb25450ece049ae5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.48217	618.2
54.38244	660.7
55.055	10618.7
57.03412	915.5
57.0707	3750.7
60.04508	835.4
60.32985	631.9
64.22425	751.0
67.05483	8464.1
69.03438	1031.9
69.07048	6910.6
70.04058	852.0
70.0658	3445.8
71.04977	2967.6
71.08609	1390.5
71.84784	891.0
72.08131	1366.6
77.00634	653.0
77.18317	723.6
78.22765	624.7
79.05486	8500.4
81.07046	25322.1
82.07413	771.4
83.08611	21013.8
84.08127	3627.1
84.08928	938.1
85.06538	4027.7
86.06052	3244.6
86.09698	4308.6
88.04009	906.5
91.05445	7037.3
93.07037	21508.2
94.07358	1557.4
95.08601	26186.8
96.08933	900.1
96.67931	723.2
97.06518	1490.7
97.1012	2268.9
99.08085	1267.8
105.07034	26533.9
106.07335	1402.0
107.04939	794.4
107.08591	36477.9
108.08099	3550.2
108.08833	1173.9
109.06477	1553.1
109.10158	17929.0
111.08056	1759.6
113.05984	981.9
116.0705	1460.9
117.07016	3164.7
119.08584	28012.6
120.0809	1374.1
120.08892	2602.4
121.06548	989.4
121.10141	20243.5
122.10466	769.6
123.08047	2958.5
123.11712	5776.6
124.07629	1071.6
125.06045	763.3
126.09163	15923.4
126.99113	840.0
127.07569	1666.6
127.0949	1005.9
130.0862	864.8
131.08565	13345.3
132.10121	753.0
133.06459	1224.6
133.10126	25891.7
134.10446	1740.5
135.08061	3940.3
135.11691	15101.9
136.11171	822.0
137.05991	1054.8
137.09557	1071.6
139.07521	1396.6
141.09119	857.8
143.08565	6304.4
145.10118	23635.9
146.10423	1428.5
147.08025	1495.1
147.11696	30836.7
148.07408	810.0
148.12025	3848.4
149.09624	4454.7
149.13266	7873.3
150.0914	3316.2
150.13629	840.5
151.11211	1513.6
153.09109	4728.3
154.63509	710.6
155.08539	1259.5
157.10123	10051.8
159.08063	815.4
159.11691	43013.1
160.12027	4191.4
161.09622	2794.8
161.13254	26488.5
162.11247	1011.6
162.13589	1495.7
163.11172	3422.7
163.14861	4026.1
165.09119	1039.1
165.12759	789.5
166.08583	982.3
167.10654	4395.3
168.10144	6718.4
169.10115	9345.8
171.1021	1726.6
171.11679	42955.5
172.12009	6309.5
173.09578	1276.6
173.13254	22250.4
174.10005	804.0
174.13629	1051.2
175.11159	1251.1
175.14781	10191.9
176.15211	1020.4
177.09111	936.5
177.12686	1181.1
179.10669	10400.2
180.10184	33654.3
181.10419	2750.0
181.12212	3355.8
182.11823	914.1
183.11661	4891.0
184.12192	968.2
185.13258	26975.6
186.13571	3473.0
187.11098	889.3
187.14821	17319.8
188.15143	3043.6
189.1277	2962.8
189.16411	5567.5
191.10658	3956.9
193.12254	8090.6
195.11719	6791.7
195.13728	1455.4
197.13286	15215.2
198.13647	2765.6
199.11064	1087.1
199.1483	29111.7
200.15192	4757.9
201.1279	3005.3
201.16379	6901.2
203.14362	1540.5
205.12241	1495.7
207.11975	1145.4
207.13713	5728.5
209.13255	4461.7
211.14838	9259.0
212.15268	916.7
213.10788	1226.9
213.1284	23984.1
213.16371	53922.1
214.13066	4895.2
214.1665	8208.4
215.14288	6870.4
215.17941	3243.7
217.15723	783.0
219.13812	3792.6
221.15421	2630.7
223.14818	5438.1
225.16319	4273.4
226.16878	742.6
227.14334	7530.5
227.17906	12335.2
228.18376	1415.4
229.15901	5374.4
231.13803	32114.6
231.17328	990.8
232.14195	4588.7
233.15331	14810.8
234.15845	1136.3
235.14882	1401.6
237.16397	3498.6
239.14441	1171.7
239.17993	5173.1
241.15863	7909.6
241.19572	3475.2
242.16283	1063.6
243.17285	959.0
245.15382	15707.8
246.15724	1699.3
247.16963	14546.8
248.17226	3508.9
249.16331	3572.7
251.17891	2773.9
253.19467	4136.5
254.20264	11251.2
255.2076	3052.8
257.15405	1213.7
259.16986	12643.4
259.19864	980.6
260.17191	1212.6
261.18417	1058.3
262.10678	1042.1
263.17941	1763.7
265.19473	1050.6
266.10358	1735.2
267.17416	1319.7
269.15408	1110.7
269.18881	1604.7
271.16837	1513.5
273.18497	4064.3
279.21103	17242.5
280.21463	4885.2
281.19406	3148.1
281.22647	55334.9
282.23001	12919.1
285.18503	6382.5
287.16721	1146.0
287.20007	4305.0
288.2027	1004.1
294.25345	4268.1
295.20792	1263.8
295.24179	5063.4
299.2002	3314.3
301.15549	1448.3
305.1756	1656.2
305.2272	20806.4
306.23001	3840.2
315.10101	7057.2
322.24872	16871.9
323.23672	43793.1
324.24127	11257.2
333.11166	6877.0
340.2572	5339.7
340.35797	2689.2
341.24762	401989.0
342.2511	94622.1
343.09714	1357.8
361.10745	5619.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033J
PEPMASS=341.246995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0322; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF; spectral match to CCMSLIB00016223323, MEDROGESTONE [CCS=191.3421630859375] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033J
SCANS=1919
ADDUCT=[M+H]+
EXACTMASS=340.23969524602404
FORMULA=N/A
SPLASH=splash10-00dl-1953000000-e23c175e33b1e93a2901
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0186	2410.2
55.05488	6621.5
57.07069	3032.3
67.05491	21613.6
69.03399	7083.5
69.07056	13776.7
71.04986	3105.7
71.08614	2398.7
74.09694	2805.1
79.05479	23894.4
79.47125	1396.8
81.03343	1333.1
81.07043	61270.8
83.01221	2006.1
83.04983	2999.7
83.08608	14661.6
85.06535	6117.8
86.09689	1805.3
91.0546	21239.9
93.07034	77116.9
95.0497	5290.4
95.08594	97722.2
97.06522	22578.9
97.10157	4927.9
99.08088	2697.3
105.07018	82872.5
107.04939	3180.7
107.08582	115848.5
109.06506	24290.2
109.10142	53918.7
111.0807	34701.8
111.11671	1401.1
112.07306	1438.8
113.06029	2274.8
117.06991	15114.7
119.08569	103800.5
121.0652	9797.0
121.09328	1041.1
121.1013	73407.0
123.08055	170408.9
123.11691	16836.2
125.09616	4476.7
128.06311	1476.6
129.06979	9172.8
131.08553	53120.4
133.10114	87037.4
135.08043	12511.9
135.11681	48644.6
137.09605	11924.4
137.13202	2683.2
139.07524	2726.5
139.11224	1760.6
141.07051	4086.2
142.07748	2838.5
143.08548	47765.5
144.09317	2705.9
145.10109	108007.7
147.08032	4147.1
147.11671	94883.1
149.09595	16720.0
149.13237	21110.8
151.11115	1689.4
153.09126	6828.6
155.08553	20205.8
156.09314	3906.5
157.1011	92330.9
158.10864	2249.8
159.08124	3104.8
159.11673	114924.2
161.09674	11632.2
161.13235	76584.1
163.11157	13081.5
163.14796	9958.7
165.09111	2318.4
165.12854	2316.4
167.08551	2503.8
167.10667	7665.3
169.10106	32594.6
170.10875	3304.6
171.1167	109869.5
173.0966	9450.8
173.1324	79202.0
175.11154	18024.3
175.14789	29010.1
177.09184	2105.7
177.12747	9653.9
177.1636	1833.5
179.08801	2174.5
179.1069	8657.1
181.10104	10327.3
181.12012	2902.0
182.10971	3205.7
183.11664	31949.2
184.12524	2388.3
185.09584	3299.1
185.13235	76734.4
186.13934	1886.8
187.11232	6062.6
187.14803	48684.3
189.12738	13614.3
189.16348	13846.3
191.10664	5095.8
191.14285	4548.8
193.10112	5066.4
193.12282	8265.7
195.11684	22046.8
195.13649	2565.6
196.12527	2719.3
197.13216	56743.0
198.1404	3277.5
199.11299	5699.2
199.14796	147361.6
200.15526	2324.7
201.12749	15092.8
201.16339	27092.1
203.14227	8127.1
203.17946	4645.6
205.12262	4442.0
205.15872	2989.9
207.11674	7326.9
207.13835	6675.8
209.13234	32856.7
211.11327	2345.9
211.14795	48572.8
213.12834	27662.7
213.16345	121746.7
214.17017	1848.4
215.14291	47346.0
215.17822	11526.2
217.12352	2065.2
217.15866	17437.6
219.13774	7037.1
219.1748	2713.2
221.13235	8413.1
221.15343	2378.0
223.14775	28695.3
225.12669	2930.1
225.13777	2132.7
225.16338	28813.1
227.14297	27948.1
227.17941	69186.3
228.04749	20575.0
229.15866	37119.2
231.13766	15356.4
231.17401	23433.0
233.15363	17869.8
234.14062	2413.5
235.14748	16278.5
235.17058	2001.1
237.16348	15136.8
239.14391	4039.5
239.17947	21187.7
241.15852	19281.7
241.19514	20948.7
243.17387	8141.1
243.21011	2975.7
245.15373	20194.3
245.18936	5681.8
247.16937	13981.7
249.16325	29068.0
250.17046	2845.3
251.17934	8147.3
253.15953	13151.8
253.19453	86798.3
254.20355	8225.6
255.17421	5386.0
255.2097	2300.7
257.15491	2547.0
257.19	4003.8
259.16904	6411.5
263.17938	20988.6
265.1947	36935.1
267.17407	29903.4
267.20654	1945.2
269.19025	6254.1
271.20514	160898.1
273.18524	2784.5
274.0527	2137.8
277.19452	9283.9
279.21057	48964.1
281.19006	18915.1
281.22534	128023.1
283.20544	13020.6
285.18457	15132.9
287.20126	1695.9
290.20291	2773.6
295.20511	6457.6
295.24222	18486.0
295.27734	2205.0
297.22061	11775.7
299.19986	6629.3
305.22583	105338.8
313.21411	2031.4
322.93576	1801.0
323.23642	333721.8
323.55557	1895.1
340.92209	2238.0
341.24698	527403.6
341.3595	13050.7
341.59717	2698.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033K
PEPMASS=341.246557
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0326; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033K
SCANS=1920
ADDUCT=[M+H]+
EXACTMASS=340.239256577413
FORMULA=N/A
SPLASH=splash10-0006-1339000000-510d71604230124f2c70
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.55553	986.0
81.07021	1335.9
92.66306	1264.7
95.08589	1994.2
107.08598	2685.4
109.10139	1096.2
133.10144	1933.4
145.10092	1413.4
159.11687	1992.7
161.13268	2672.7
199.14856	1975.3
208.98758	1213.3
213.16377	2662.1
215.60793	1268.9
254.20305	5109.6
281.22559	4877.6
305.22522	1889.4
323.23581	7189.1
341.08945	1237.0
341.24472	27717.1
341.28668	1362.9
342.25143	1311.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033L
PEPMASS=341.246509
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0327; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033L
SCANS=1921
ADDUCT=[M+H]+
EXACTMASS=340.23920896129
FORMULA=N/A
SPLASH=splash10-0006-1779000000-ace5810ae1793c892731
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.88839	7194.2
60.04501	39477.4
64.80782	8771.8
67.05482	38831.8
69.03407	12166.5
69.07049	20947.8
79.05465	21591.7
81.07022	194067.7
83.08598	50871.9
91.05437	19362.6
92.658	11170.1
92.66305	21213.4
93.07001	68439.8
95.08582	219141.7
97.1018	11279.2
105.07014	104504.9
107.08561	213304.6
109.10138	173094.2
111.08062	13701.0
113.09609	130286.4
117.07005	17519.7
119.08569	105210.3
121.06472	13901.5
121.10117	164959.7
123.08067	19227.2
123.11674	52631.4
123.32742	9001.9
125.0962	16361.5
131.08522	100617.0
133.10117	153355.0
135.1167	138232.1
137.09625	17355.5
139.1115	58819.2
143.08537	52619.8
145.10104	251958.4
147.1167	221684.2
149.09596	17723.0
149.13199	96093.9
153.94183	10335.7
157.10124	86318.6
159.11655	397437.2
161.09602	43908.4
161.13232	260891.4
163.11133	42597.8
165.12772	13124.9
167.10651	78257.4
169.10074	12352.9
171.11655	143019.1
173.0963	18295.0
173.13231	210376.7
175.11192	13928.5
175.1479	105948.9
177.12717	38754.0
179.10602	83155.0
179.14255	14190.1
181.1221	46195.6
183.11636	20484.0
185.13222	196854.1
187.14798	171472.9
189.12634	88333.9
189.16425	23624.2
191.10663	44500.6
191.14259	24339.5
193.12195	99802.9
195.11728	39780.1
195.13638	13867.4
197.13255	65938.6
199.14783	380550.8
201.16371	75379.7
203.14256	191158.9
207.13805	47888.6
209.13235	82779.7
211.14828	56607.0
213.12788	78129.2
213.16319	182628.8
215.14323	41055.6
215.17943	23677.5
217.1581	17333.5
219.13802	17797.7
221.15298	14794.5
223.1474	24025.5
225.16322	55962.4
227.14259	135557.5
227.17795	76841.7
229.15794	87953.8
231.1376	184993.7
231.17342	17632.7
233.15271	71163.8
239.1797	39688.6
241.15839	64348.4
241.19447	20270.1
243.17322	11435.5
245.15309	98252.0
247.1687	45744.9
249.1637	45134.3
251.17863	17672.0
253.19489	43662.1
254.20134	84666.1
255.17467	11673.2
255.20995	21637.8
259.16858	85211.7
263.17859	38994.5
265.19482	20005.2
267.17413	49378.5
269.18951	13887.0
271.20505	120470.9
273.18469	18223.4
279.21133	109415.0
281.19507	15021.1
281.22607	549042.2
281.25061	9337.1
282.23071	13171.3
283.20294	13516.5
285.18478	16173.4
295.20694	22706.0
295.24094	186480.6
297.22119	56891.9
299.20453	45789.0
299.23642	1488305.6
300.24042	56223.5
300.28925	17278.0
305.22589	333015.3
312.29047	11690.3
313.25223	87145.9
323.23654	1224119.8
324.23877	38942.1
341.24689	3907767.2
342.2493	159306.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033M
PEPMASS=341.246508
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0327; sirius atomic difference: -5C, -6H, 2N, -1O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033M
SCANS=1922
ADDUCT=[M+H]+
EXACTMASS=340.23920761
FORMULA=N/A
SPLASH=splash10-0006-0978000000-48b1cc3f3130895af455
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07277	22.0
83.36681	21.0
93.06976	19.0
95.04336	32.0
96.09054	28.0
106.07307	24.0
107.0847	46.0
115.05901	20.0
117.07088	28.0
118.16508	18.0
119.08222	35.0
120.08808	26.0
121.08742	26.0
124.11127	29.0
127.60338	54.0
130.07886	22.0
131.08432	63.0
132.08522	35.0
135.07864	20.0
135.10974	32.0
142.07742	16.0
143.08733	26.0
145.10085	57.0
147.11424	19.0
149.01891	29.0
149.09686	15.0
153.08911	25.0
155.08221	25.0
157.10626	30.0
159.11876	22.0
161.05624	23.0
161.13695	17.0
162.0905	12.0
163.0809	21.0
163.14909	19.0
173.13318	91.0
177.11566	20.0
180.10127	18.0
180.99162	21.0
181.06004	23.0
181.10231	29.0
181.14127	13.0
182.11084	20.0
183.10599	22.0
184.12639	36.0
185.13248	19.0
189.16022	27.0
193.08351	28.0
196.14034	21.0
197.13287	46.0
199.14957	57.0
201.15959	42.0
202.16374	25.0
203.14189	23.0
205.09953	36.0
207.13495	18.0
207.15125	22.0
209.12531	17.0
213.16269	74.0
214.16116	21.0
215.16148	30.0
219.07545	24.0
226.09959	23.0
227.17937	16.0
230.04926	21.0
234.59364	32.0
243.13736	21.0
243.17166	30.0
245.15067	35.0
251.18694	19.0
253.19499	19.0
254.1102	17.0
254.19322	17.0
255.02213	12.0
255.20148	26.0
258.0336	40.0
259.16833	42.0
273.1857	47.0
274.33112	14.0
275.20471	17.0
279.20175	43.0
281.18652	39.0
281.22672	72.0
282.21872	21.0
287.19382	33.0
293.25143	42.0
293.36417	22.0
295.20859	24.0
298.16525	22.0
299.22354	19.0
305.22424	45.0
308.06168	22.0
315.08054	20.0
321.19891	28.0
323.21078	38.0
323.24536	31.0
324.20557	24.0
339.1109	41.0
339.19403	44.0
340.15738	19.0
340.25946	32.0
341.05081	22.0
341.09558	31.0
341.24576	611.0
342.24899	126.0
343.20526	18.0
344.05273	13.0
344.13733	14.0
366.22046	19.0
405.15125	22.0
421.19196	25.0
431.18628	17.0
463.20154	20.0
492.15704	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033N
PEPMASS=341.24667
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0325; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033N
SCANS=1923
ADDUCT=[M+H]+
EXACTMASS=340.239370410366
FORMULA=N/A
SPLASH=splash10-0006-1519000000-bb6a9034e4ac3d86fe20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.47222	1231.9
81.06983	1479.8
87.86571	1204.5
93.06986	1900.8
95.08549	1748.5
95.60482	1205.6
105.06989	1900.5
107.08554	2743.0
109.10099	1744.7
119.08533	2615.7
133.10091	2338.9
135.11659	2378.0
145.10126	2745.2
147.11658	2762.8
159.11627	6311.1
161.13229	1896.4
171.11655	2590.6
173.13242	1984.5
185.13203	2466.2
189.16489	1194.0
197.13171	1139.0
199.14833	1620.4
215.9733	1155.4
279.20926	2367.3
281.2251	4511.7
305.2265	1839.2
323.23721	7512.1
341.2471	45230.7
342.25046	6039.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033O
PEPMASS=341.2466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0326; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033O
SCANS=1924
ADDUCT=[M+H]+
EXACTMASS=340.2393
FORMULA=N/A
SPLASH=splash10-0006-2946000000-182243cbd02869cfa6d7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05472	1316.6
55.92134	1132.5
81.06993	3760.9
82.00352	1475.0
83.08553	2024.1
93.06984	3115.2
95.08543	3427.8
98.05986	1910.7
105.06986	3783.6
107.08544	3510.8
109.10124	1879.8
111.14986	1341.4
119.08556	3896.2
120.94928	1189.4
121.101	2816.0
124.07565	2050.1
129.07019	1602.7
130.56664	1523.9
131.0856	1571.5
133.10127	4002.2
133.97696	1518.5
135.11646	1696.7
145.10117	4079.7
147.11684	4436.6
157.10059	1570.3
159.11661	7524.1
161.13199	2989.7
171.11658	7831.7
173.13245	2573.9
185.13248	4454.2
189.71045	1557.8
197.13264	1767.5
199.14799	4136.8
211.14732	1991.0
213.12834	4761.4
213.16425	5341.0
227.17935	1685.8
231.13832	5102.3
245.1535	2096.3
247.16808	2045.5
259.16916	3237.8
277.33936	1486.8
279.21097	3572.2
281.22665	6121.9
305.22693	2591.7
323.23828	5558.0
341.24792	49045.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033P
PEPMASS=341.246607
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0326; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033P
SCANS=1925
ADDUCT=[M+H]+
EXACTMASS=340.239306888871
FORMULA=N/A
SPLASH=splash10-0006-1945000000-74b26cf25c08d8fe1939
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05481	2011.3
67.05481	11230.3
69.03405	3637.3
69.07044	4416.7
70.06559	3075.1
71.04961	3364.8
79.05466	10616.8
81.07027	52418.7
82.32879	1851.5
83.08608	13836.3
85.06515	10197.2
86.09678	19111.8
87.10013	2847.7
91.05454	12154.1
93.07012	32436.9
95.04909	2547.0
95.08581	42531.8
97.06501	4300.0
97.10146	2248.9
99.08103	3105.6
105.07	33789.5
107.07884	2896.1
107.08569	56918.5
109.06465	3461.5
109.10123	27341.5
111.08066	24776.7
117.07001	13651.1
119.08558	46963.4
121.06522	2540.5
121.1013	89121.8
123.08031	11543.6
123.11664	10353.3
125.05997	2022.5
125.0961	4632.9
127.07547	3165.4
127.54523	2010.6
129.07001	2975.3
130.06526	7586.8
131.08542	29481.1
132.10262	2252.1
133.10094	57040.0
135.08044	4676.9
135.11679	38018.4
137.09596	10030.4
139.11096	2064.8
142.15877	3716.4
143.08533	8636.6
145.10091	74946.1
147.06549	13640.3
147.07967	2082.7
147.11673	55012.1
148.07542	2535.8
148.12074	2036.6
149.05945	2475.0
149.09624	8687.3
149.13202	22763.8
151.07471	2169.6
151.11211	3619.9
153.09071	8120.7
155.08553	2109.3
156.87396	2276.5
157.10103	17791.7
159.11661	103987.1
160.11969	2325.8
161.09593	9601.6
161.13217	73759.4
161.45128	1965.9
163.11148	8553.1
163.14787	4115.0
165.09114	3962.6
167.10663	44797.1
168.10957	2841.7
169.09991	3397.2
171.11678	25619.8
172.03825	3100.3
173.13235	60825.3
175.1115	4188.2
175.14816	29231.1
177.12721	8704.7
179.10622	31452.2
181.10042	2342.5
181.12198	15030.6
181.44063	2127.3
183.11607	4700.2
185.13237	36526.9
187.14787	21345.6
189.12749	3358.3
189.16354	4524.1
191.10638	10584.4
193.12195	30373.9
195.11726	7847.9
195.13591	5306.1
196.54437	2326.7
197.13261	15471.9
199.1481	61555.4
200.15085	2406.4
201.12671	4406.2
201.16348	11423.2
203.14287	3976.9
205.12178	7503.8
207.13774	10477.2
209.13277	4389.5
211.14801	12700.9
213.12799	6818.8
213.16335	53112.0
215.14284	4800.7
215.17842	10689.0
217.07066	156023.0
217.09218	4453.7
217.12123	2810.0
218.07471	3799.6
219.13734	11379.0
221.15382	10935.9
223.1481	8334.7
225.16345	13312.3
227.14325	7717.8
227.17863	15322.1
229.15921	3175.2
231.13757	8214.6
233.15367	12295.9
235.14783	3317.7
237.16335	9204.2
239.14403	3201.7
239.17899	8379.0
241.15944	8180.1
241.1949	9535.1
243.17346	8087.9
245.15382	18673.5
247.16943	8556.8
249.16251	7826.6
251.17911	11008.2
253.19339	9560.6
254.20168	24637.4
255.20946	4833.6
255.29575	2860.5
259.16888	17461.6
261.18494	8936.9
263.17987	4404.4
267.17389	4306.0
267.72284	2127.6
273.18445	2407.0
277.19797	5859.5
279.21066	16683.7
281.1937	3812.2
281.22589	94453.4
282.23279	2609.4
285.18445	8785.4
287.20029	3543.2
293.22528	2299.4
295.14117	2484.1
295.20508	17614.3
295.24161	20008.4
297.21954	3487.4
299.2005	3091.6
305.22549	63481.5
311.23526	3858.6
313.15179	9497.4
323.20126	9702.6
323.23578	113471.0
340.23666	3652.7
341.1474	133128.5
341.24667	418266.6
342.15021	9667.5
342.24924	14898.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033Q
PEPMASS=341.2467
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0325; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033Q
SCANS=1926
ADDUCT=[M+H]+
EXACTMASS=340.239399525859
FORMULA=N/A
SPLASH=splash10-0a4l-3912000000-1df4efa16ab88db5e72f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.92662	851.2
55.05486	1281.5
57.07047	2016.8
57.1601	923.6
60.11616	995.8
60.11919	909.6
63.55252	1096.3
64.47864	927.8
67.05473	4749.2
69.07049	10480.9
71.04973	1778.3
71.08617	1999.2
73.7633	1146.2
79.05476	2649.7
81.07027	32650.0
83.04944	2350.2
83.08601	8437.4
85.10125	1133.6
85.51051	1047.2
91.05446	4695.2
91.17806	1082.8
93.07022	13998.6
95.0495	12533.4
95.08589	16194.4
97.0651	2823.5
97.10126	4590.5
99.04414	1532.8
99.08039	2085.9
101.05961	1384.5
105.06997	12848.0
107.08564	18797.3
109.06496	59993.0
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111.08056	4616.4
114.13566	1458.4
116.25393	1053.9
117.06995	1583.4
119.08555	9579.2
121.10123	18786.0
123.0802	2429.5
123.11703	8734.0
125.05981	5572.8
125.09615	1508.3
127.07565	4469.0
131.08539	2647.6
133.10104	12706.2
135.116	8867.7
137.05936	9076.8
137.09584	2853.1
137.13206	2676.6
141.09167	1351.0
143.06982	2675.6
143.0858	2473.3
145.10089	13761.7
147.08061	1329.8
147.11673	15503.1
149.09552	2466.4
149.13223	10132.8
151.11169	1681.1
153.09111	2202.4
157.10117	4814.6
159.11606	21021.4
161.09604	2688.9
161.13213	26171.4
163.07565	1751.8
163.11127	1832.3
163.14818	2232.5
165.09079	2156.5
165.89532	1208.9
167.07005	1723.9
167.1067	5350.7
167.14278	1232.6
171.11685	4724.2
173.132	9979.7
175.11232	1643.5
175.14807	6993.6
177.05502	1400.9
177.12721	1764.7
179.10611	8124.1
181.12231	1975.0
185.13251	5524.9
187.0757	2876.6
187.11232	1321.9
187.1479	1812.3
189.09146	1948.9
193.1221	2307.3
199.14766	11173.7
201.12738	1304.5
209.19022	2262.7
213.16325	8736.0
217.08629	2239.9
226.31723	1184.1
231.13847	2160.0
233.15428	1531.7
245.15283	1720.5
247.16786	2079.9
254.202	6911.1
259.16956	4456.9
267.17273	1526.5
270.08936	2663.1
271.09659	7786.6
273.18341	1977.6
279.20828	1624.8
281.22635	7806.1
282.12524	2607.4
291.10324	2555.4
305.22443	4628.3
308.10336	1388.5
323.12775	6003.3
323.23398	8052.9
326.11502	1381.4
339.33322	1311.4
341.13971	8570.9
341.24683	62024.7
341.2814	2801.7
342.25	1959.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033R
PEPMASS=341.246878
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0323; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033R
SCANS=1927
ADDUCT=[M+H]+
EXACTMASS=340.239578383398
FORMULA=N/A
SPLASH=splash10-0006-2935000000-0af47869ab87dfc50398
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.12662	4399.8
51.12701	7235.5
51.1274	7602.1
51.1278	5519.1
51.12819	2646.7
54.3596	2585.4
54.36003	5602.0
54.36046	7757.1
54.36089	7707.1
54.36132	5743.3
54.36175	3238.6
54.3639	4415.3
54.36433	7242.6
54.36476	8388.0
54.36519	6972.0
54.36562	3992.7
55.05257	1772.2
55.05301	5877.9
55.05345	18114.2
55.05389	32640.7
55.05433	45424.8
55.05476	38758.0
55.0552	22850.3
55.05564	8137.4
55.05608	416.9
57.03266	3865.7
57.03312	5832.6
57.03358	6645.1
57.03404	5684.6
57.03451	3500.3
57.06828	1814.5
57.06874	6884.9
57.06921	16057.4
57.06967	26201.0
57.07013	28270.5
57.07059	18081.1
57.07106	7908.9
57.07152	147.4
57.84634	3121.3
57.84681	6174.6
57.84729	8047.4
57.84776	7380.7
57.84823	4688.5
61.84797	3373.3
61.84849	5813.5
61.84901	7012.5
61.84954	6130.7
61.85006	3671.7
65.03679	2072.3
65.03735	5700.7
65.03792	9356.9
65.03848	10668.8
65.03905	8616.7
65.0396	4699.8
66.10274	4433.4
66.10332	6857.4
66.10389	7340.5
66.10447	5651.4
66.10504	3069.2
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187.15074	79874.4
187.1535	45985.9
187.15625	14347.6
187.159	2554.0
189.15379	2217.0
189.15659	10617.8
189.15938	22419.5
189.16217	34360.7
189.16496	32648.1
189.16776	20086.7
189.17055	8402.0
189.17336	1700.6
191.09892	4067.5
191.10176	9256.9
191.10458	16477.8
191.10742	18676.8
191.11026	9263.5
191.1131	4365.4
191.11594	1158.1
192.35022	2927.6
192.35307	7069.3
192.35594	10245.0
192.35881	10083.8
192.36168	6858.9
192.36453	3017.2
193.11147	1782.4
193.11433	6981.9
193.11722	16214.5
193.1201	26352.3
193.12299	28609.3
193.12587	18782.8
193.12875	8906.6
193.13162	3056.6
195.10612	1778.1
195.10905	10229.2
195.11198	22804.2
195.1149	36116.4
195.11783	36039.2
195.12076	23066.3
195.12369	10904.0
195.1266	2582.4
195.12953	2532.8
195.13246	10241.2
195.13539	12917.9
195.13832	11895.5
195.14124	7995.3
195.14417	3753.6
197.12016	2801.9
197.12314	13375.8
197.1261	43602.7
197.12907	77817.5
197.13205	105117.8
197.13503	84701.0
197.13799	49747.4
197.14096	16999.1
197.14394	3327.4
198.13112	3977.4
198.13411	9815.6
198.13712	15201.6
198.14011	16688.1
198.1431	13590.2
198.14609	8233.9
198.14909	3645.9
199.13208	3501.7
199.1351	6521.9
199.13812	24008.8
199.14113	81164.1
199.14415	152895.6
199.14717	220510.3
199.15019	195326.6
199.1532	119256.1
199.15622	49206.2
199.15924	12135.3
199.16226	3237.4
200.14346	4278.7
200.1465	9323.7
200.14954	14503.6
200.15257	16645.8
200.15562	14232.0
200.15866	8853.7
200.1617	3685.7
201.1198	2864.2
201.12286	6434.1
201.12592	9122.5
201.12898	8894.0
201.13205	5788.6
201.15332	3987.7
201.15639	15775.0
201.15945	30611.4
201.16251	44476.4
201.16557	39618.1
201.16864	24118.0
201.17171	9887.9
201.17476	1579.5
205.11328	3294.1
205.11644	8132.0
205.1196	12413.0
205.12276	12899.1
205.1259	9234.2
205.12906	4218.3
207.12755	2428.4
207.13075	7107.2
207.13396	14474.5
207.13716	21093.8
207.14035	17649.3
207.14355	9777.6
207.14676	3757.7
209.11967	2448.5
209.12292	6129.0
209.12617	15901.5
209.12943	26283.6
209.13268	29832.8
209.13591	21017.3
209.13916	11006.7
209.14241	3042.2
211.13687	4773.2
211.14017	20652.3
211.14346	39243.0
211.14676	55736.3
211.15005	47724.1
211.15335	28614.2
211.15663	11053.0
211.15993	2287.4
212.14561	3961.5
212.14893	8947.3
212.15224	13966.9
212.15556	15832.3
212.15887	13093.1
212.1622	7709.8
212.16551	3266.9
213.11227	2810.3
213.11562	6493.9
213.11896	20426.2
213.1223	50277.2
213.12564	84749.8
213.12898	97299.8
213.13232	68569.0
213.13567	35029.2
213.13899	7890.6
213.1476	90.9
213.15094	13695.2
213.15428	58632.1
213.15762	138925.2
213.16096	227647.0
213.16431	255610.4
213.16765	175307.2
213.17099	92238.7
213.17433	26126.1
213.17767	6787.8
213.18102	4265.2
213.18436	3780.7
214.12326	4376.9
214.12662	7463.4
214.12999	8656.2
214.13335	7075.7
214.13672	3864.9
214.15691	1891.4
214.16026	6635.4
214.16364	12807.4
214.16699	16839.5
214.17036	15814.4
214.17372	10450.6
214.17709	4507.9
215.13268	2431.1
215.13606	7005.4
215.13945	17196.5
215.14284	23453.5
215.14622	18950.6
215.14961	10615.7
215.15302	4531.3
215.1564	1825.3
215.16995	5204.1
215.17334	9105.3
215.17673	11455.4
215.18011	10060.1
215.1835	5748.1
217.14891	2369.3
217.15234	6765.9
217.15578	16988.1
217.15921	20907.7
217.16264	15721.8
217.16609	6934.3
217.16953	3073.6
217.37927	4320.4
217.38271	8151.1
217.38615	10394.4
217.38959	9426.5
217.39304	5982.8
217.50664	3532.5
217.51009	6720.5
217.51353	8670.2
217.51697	8311.0
217.52042	6066.7
219.12743	2369.4
219.13091	7279.1
219.1344	12911.0
219.13788	15268.3
219.14136	12544.8
219.14484	6998.4
219.14833	2560.4
221.14371	2975.4
221.14723	8717.0
221.15077	14428.8
221.1543	15852.2
221.15782	11953.9
221.16136	5968.2
223.13783	3785.3
223.1414	10477.4
223.14499	18468.0
223.14856	21831.5
223.15215	15117.9
223.15573	6068.5
223.1593	2026.7
225.15213	4033.9
225.15576	13542.5
225.15938	24688.5
225.16301	34639.2
225.16664	29901.6
225.17027	17914.3
225.17389	6847.7
225.17752	929.2
227.13066	2841.9
227.13434	6458.0
227.13802	15592.4
227.14169	23294.6
227.14537	21000.7
227.14903	12750.7
227.15271	4728.3
227.15639	2436.6
227.16393	940.2
227.1676	5395.5
227.17126	20363.0
227.17494	38047.8
227.17862	53822.7
227.1823	45803.2
227.18597	26895.7
227.18965	9708.0
227.19333	1506.3
228.17435	3490.4
228.17804	6128.9
228.18175	7624.2
228.18544	6878.9
228.18915	4279.5
229.14696	2754.7
229.15068	7926.9
229.1544	14696.2
229.15813	18588.8
229.16185	16655.1
229.16557	10418.1
229.16931	4267.2
231.11855	323.7
231.12231	4300.1
231.1261	18448.6
231.12987	58185.8
231.13364	102851.1
231.13741	138655.5
231.14119	113296.2
231.14496	67176.5
231.14873	24459.8
231.1525	4945.5
233.13802	1478.5
233.14183	9820.9
233.14566	30598.0
233.14948	52595.8
233.15331	65078.2
233.15712	47499.3
233.16095	25902.5
233.16476	7690.5
233.16859	2211.6
237.15285	4446.3
237.15677	9673.2
237.16069	14334.1
237.16461	14858.6
237.16853	10702.9
237.17245	4946.8
239.16113	2104.3
239.1651	9738.5
239.16907	39837.8
239.17303	84233.6
239.17702	131506.4
239.18098	131263.2
239.18495	84236.3
239.18892	40034.1
239.1929	11098.9
239.19687	3554.8
240.17311	2540.7
240.17709	7651.7
240.18109	13421.9
240.18509	15841.4
240.18909	13178.1
240.19308	7565.9
240.19708	2778.9
241.1431	1573.3
241.14711	4142.8
241.15114	9411.9
241.15515	16538.2
241.15918	20217.5
241.16319	10313.9
241.16722	6413.1
241.17123	3415.4
241.1833	3462.5
241.18732	8817.8
241.19135	16286.1
241.19537	21685.2
241.19939	16117.7
241.20341	8554.2
241.20743	3379.7
245.13564	431.7
245.13976	5806.9
245.14388	21547.7
245.14799	39596.8
245.15211	55495.8
245.15623	47331.1
245.16035	28547.6
245.16447	11346.8
245.16859	2782.7
247.07593	5159.9
247.08009	8913.0
247.08427	11028.2
247.08844	10363.1
247.09261	7396.9
247.09677	3861.5
247.1514	1709.0
247.15556	6162.0
247.15974	20041.9
247.16391	38471.0
247.16809	56471.0
247.17226	51358.6
247.17642	31612.2
247.1806	13366.6
247.18477	3117.5
247.35553	3416.6
247.35971	6287.0
247.36389	7874.8
247.36806	7024.0
247.37224	4648.2
247.40147	3797.6
247.40565	6786.4
247.40984	8859.2
247.41402	8792.2
247.4182	6517.7
247.42238	3378.9
249.15291	3737.6
249.15712	8632.5
249.16135	12323.4
249.16557	11854.3
249.1698	7513.6
249.17401	2642.8
251.17068	5452.0
251.17496	9047.0
251.17923	10773.2
251.1835	9665.8
251.18777	6513.7
251.19205	3128.4
253.18279	3112.4
253.18712	7208.5
253.19144	14672.0
253.19577	19261.0
253.20009	10268.2
253.20442	5666.6
253.20874	1934.7
254.1851	2489.0
254.18945	9955.5
254.1938	32444.5
254.19815	57001.5
254.2025	75174.4
254.20686	58578.3
254.21121	33937.8
254.21556	10665.7
254.21991	2278.0
255.16666	4828.9
255.17104	7324.5
255.1754	7826.4
255.17978	6255.5
255.18416	3742.6
255.19292	1668.4
255.1973	4305.7
255.20166	8554.5
255.20604	17504.4
255.21042	18442.6
255.2148	11565.0
255.21918	5610.9
255.22356	2297.9
259.15176	3307.1
259.15625	9338.2
259.16074	28621.6
259.16519	49596.6
259.16968	63894.1
259.17416	48073.1
259.17865	26564.1
259.18314	6927.0
259.18759	83.7
267.16632	4943.9
267.17102	7671.7
267.17572	8226.7
267.18039	6088.5
267.18509	2696.1
273.17316	6022.9
273.17801	10891.3
273.18286	14214.0
273.18768	13810.1
273.19254	9874.7
273.19739	4915.4
279.18985	2638.8
279.19485	11714.2
279.19986	40899.1
279.20486	74206.6
279.20987	100990.5
279.21487	81423.8
279.21991	47763.3
279.22491	15862.0
279.22992	4199.8
279.23492	3583.5
281.18344	2319.1
281.18851	14938.0
281.19357	14016.4
281.19864	11708.0
281.2037	10924.8
281.20868	22967.9
281.21375	82500.9
281.21881	163106.7
281.22388	244961.7
281.22894	231044.5
281.23401	144800.6
281.23907	65258.9
281.24414	17177.8
281.24918	5040.7
281.25424	4419.7
281.25931	3937.6
282.2139	2413.1
282.21899	7119.3
282.22406	12941.3
282.22916	16142.9
282.23425	14309.2
282.23935	8857.3
282.24445	3503.4
283.05051	5134.5
283.05563	8391.9
283.06073	9967.5
283.06586	8906.3
283.07095	5727.5
283.6445	6162.3
283.64966	10204.6
283.65479	11409.8
283.65991	9065.4
283.66504	4901.6
285.16876	2294.3
285.17392	6163.4
285.17908	13628.4
285.18427	19781.1
285.18942	16495.5
285.19461	7375.4
285.19977	2823.4
295.22467	3079.1
295.2301	8098.4
295.23557	13496.3
295.241	15866.2
295.24646	13431.1
295.25189	7888.6
295.25735	2797.4
299.1908	4170.7
299.19635	7706.7
299.2019	8946.2
299.20746	7083.6
299.21301	3647.6
305.20169	1546.0
305.20743	10199.9
305.21313	34589.0
305.21887	61257.5
305.22458	82107.3
305.23032	67130.9
305.23605	40131.2
305.24176	15490.8
305.2475	3718.4
323.1853	2130.4
323.19156	12484.5
323.19778	8583.1
323.20401	7401.8
323.21017	6408.1
323.2164	22705.0
323.22266	77530.6
323.22888	143739.9
323.23514	203016.4
323.24136	174099.7
323.24759	105241.6
323.25385	41438.8
323.26007	11213.2
323.26633	4412.4
323.27255	4338.7
323.2789	14047.8
323.28513	1639.3
324.22327	3307.5
324.22955	8811.9
324.23581	14274.4
324.24207	15902.0
324.24835	12632.1
324.25461	7012.2
324.26089	2574.9
328.87332	2662.8
328.8797	6362.4
328.88611	8893.8
328.89252	8304.8
328.89893	5102.8
341.18912	4841.2
341.19589	11168.8
341.20267	36121.2
341.20941	57873.9
341.21619	65584.3
341.22296	183483.2
341.22974	646204.1
341.23648	1375177.8
341.24326	2158429.8
341.25003	2214061.2
341.25681	1446432.5
341.26355	716206.9
341.27032	204504.7
341.2771	69291.7
341.28387	62937.8
342.15881	1475.6
342.16562	6696.5
342.17239	11905.1
342.1792	12395.6
342.186	7601.4
342.19278	2477.1
342.19958	241.7
342.20639	15186.9
342.21317	7649.0
342.22003	5950.0
342.22684	17811.6
342.23364	63810.6
342.24042	133935.5
342.24722	208170.1
342.25403	206263.0
342.26083	131931.5
342.26761	62685.1
342.27441	17206.7
342.28122	6305.7
342.28796	10536.1
342.29474	12212.6
342.30154	12598.3
342.30835	3300.9
359.0033	1916.1
359.01062	5175.7
359.01791	9708.1
359.02521	18339.1
359.03253	11824.2
359.03983	7802.0
359.04712	3406.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033S
PEPMASS=341.246793
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0324; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033S
SCANS=1928
ADDUCT=[M+H]+
EXACTMASS=340.23949339082003
FORMULA=N/A
SPLASH=splash10-0006-1529000000-df68a282946e6f160142
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.26909	817.2
60.12791	877.2
67.98227	1095.5
69.92726	966.4
74.49597	1096.8
81.06956	1457.5
83.08586	1226.2
93.06998	1343.5
119.08547	1704.2
133.10065	1049.7
145.101	1660.8
147.1163	2101.4
149.13168	1182.6
149.60229	1061.3
159.11653	5136.4
161.13229	1690.0
164.77228	1093.1
171.11603	4259.0
173.1322	1257.3
185.13251	2467.4
199.14804	2473.1
213.12733	1680.1
213.16179	3348.2
231.13797	1885.4
279.20947	1397.3
280.89056	1273.4
281.22659	1797.6
282.33078	1265.5
305.22433	1500.4
323.23727	2097.9
334.36432	1240.1
341.24716	36194.6
342.25162	4474.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033T
PEPMASS=341.246766
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0324; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033T
SCANS=1929
ADDUCT=[M+H]+
EXACTMASS=340.239465513541
FORMULA=N/A
SPLASH=splash10-0006-1938000000-8f7053db0fe95c405765
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.95232	2092.8
81.07078	4409.8
91.02208	2265.8
93.07056	3347.9
95.08617	5668.7
105.07021	5772.8
107.08601	8406.8
109.10109	2727.9
119.08598	5888.5
121.1018	4674.5
131.08533	2741.1
133.10165	3041.8
135.11697	3051.9
145.10114	3879.3
147.11688	4544.1
159.11662	4614.2
161.13234	4418.9
171.11662	5905.6
173.13284	4675.6
185.13223	4581.6
197.13258	5444.8
199.14766	5676.1
213.1279	3192.1
213.16428	7922.9
231.13724	5669.5
247.16667	3307.9
281.22693	7862.4
305.22879	3511.7
305.6304	2243.3
323.23624	7202.9
334.64636	2862.8
341.24731	59788.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033U
PEPMASS=341.247409
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0318; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033U
SCANS=1930
ADDUCT=[M+H]+
EXACTMASS=340.240109100519
FORMULA=N/A
SPLASH=splash10-0006-1957000000-c705141b138dfe393d5b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05475	5105.0
81.0705	11984.4
91.05457	3887.5
91.59866	1925.0
91.92356	2241.0
93.07061	13478.2
94.73699	2092.7
95.08611	13189.5
96.80003	2207.4
97.7713	2347.4
105.07024	19186.7
107.08595	28712.6
109.10174	9990.4
111.07984	2594.3
117.07033	4730.7
119.08582	18139.7
120.67681	2372.4
121.10142	10348.4
131.08565	9645.9
133.10118	15858.6
135.11719	8878.4
143.08577	3422.4
145.10097	14760.0
147.11687	26416.6
157.10132	10242.5
159.11673	31309.3
161.0947	2583.0
161.13242	12152.7
167.10625	4577.1
169.10106	4645.0
171.11678	40253.5
173.13232	23232.4
175.14838	8712.6
179.10727	5771.8
181.12183	2333.2
183.11732	6384.1
185.13246	20726.7
187.14848	12076.2
193.12221	5749.7
195.11726	3715.3
197.13205	11971.2
199.14783	24347.8
201.16353	4618.3
207.13768	2860.4
211.14796	6841.1
213.12875	18065.2
213.16379	32812.7
215.14366	5053.5
215.17958	3471.7
219.13846	2647.2
223.14766	5700.4
225.16408	4255.7
227.14325	6340.4
227.17946	7991.0
229.15892	3820.7
231.13785	20220.5
233.1541	8732.1
239.17987	4042.5
241.15948	5581.1
245.15331	13390.8
247.17038	6617.9
254.20341	6984.8
259.17044	9646.1
261.18332	2500.0
279.21039	11393.9
281.22629	42370.4
285.18433	3363.1
295.24289	3781.1
305.22641	16816.9
323.23743	31444.6
341.18317	3629.4
341.24762	293105.4
341.28	10742.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033V
PEPMASS=341.246752
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0324; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033V
SCANS=1931
ADDUCT=[M+H]+
EXACTMASS=340.23945169398803
FORMULA=N/A
SPLASH=splash10-0006-1629000000-3af87a01bdcc1a8a3c71
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.82808	883.3
67.92902	1060.3
72.18606	1117.0
78.99964	930.4
93.07011	1812.7
95.08601	2222.9
105.07034	1479.1
107.08562	2010.7
110.99889	935.6
112.16417	1417.6
119.08592	1907.1
121.10083	1285.7
122.1468	1023.7
131.08556	2082.8
133.10146	2279.0
143.08635	1153.7
157.10252	1361.6
159.1174	2314.5
171.11739	6119.5
175.14755	1202.3
185.13251	1550.4
187.14874	1102.1
199.14874	1913.5
213.12856	3998.9
213.16434	4389.6
233.15202	1180.2
281.22751	4991.5
305.22598	2081.7
314.61273	1667.9
323.23718	5364.2
341.24783	31518.2
342.25012	3900.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033W
PEPMASS=341.246792
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0324; sirius atomic difference: -6C, -6H, 4N, -2O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033W
SCANS=1932
ADDUCT=[M+H]+
EXACTMASS=340.23949235000003
FORMULA=N/A
SPLASH=splash10-0006-0988000000-95f837eaac2f2cb1ec20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.0886	32.0
109.09875	15.0
117.06854	35.0
121.10253	20.0
123.11409	25.0
129.06824	30.0
130.07771	17.0
131.06732	22.0
133.10051	21.0
134.10568	25.0
135.11417	72.0
140.10779	25.0
145.10107	41.0
145.72498	48.0
147.11842	86.0
156.09196	50.0
157.09747	36.0
158.1102	23.0
159.11807	21.0
160.12331	14.0
161.13353	26.0
163.07858	24.0
171.11618	67.0
172.09654	27.0
172.12692	60.0
172.96034	19.0
173.13246	87.0
174.13396	26.0
176.15105	24.0
185.13046	113.0
186.08257	22.0
186.13835	21.0
187.14494	43.0
195.10988	33.0
197.12825	16.0
199.1545	41.0
200.16446	16.0
201.16165	25.0
211.15363	26.0
213.16516	97.0
217.15039	26.0
229.16283	50.0
230.16718	24.0
231.14095	101.0
232.02029	16.0
232.12863	12.0
233.15074	19.0
234.15912	17.0
239.17894	53.0
241.19263	17.0
242.16507	22.0
245.14531	18.0
247.16371	57.0
248.1703	18.0
254.20468	33.0
255.13719	22.0
257.13867	16.0
261.05508	13.0
262.0419	28.0
262.18997	19.0
263.18253	23.0
266.1492	17.0
266.18356	24.0
266.6499	26.0
270.19583	24.0
274.19183	21.0
276.20825	18.0
279.20355	18.0
279.24533	38.0
281.2323	96.0
282.12436	40.0
282.22235	21.0
287.19626	17.0
289.19528	27.0
290.21857	11.0
295.24374	17.0
296.23553	18.0
305.23312	51.0
307.17798	27.0
322.18124	44.0
323.24252	33.0
324.24274	26.0
340.13522	28.0
340.69983	17.0
341.15457	21.0
341.2496	683.0
341.98676	17.0
342.25015	136.0
342.42444	21.0
343.16235	13.0
343.25107	32.0
344.22897	18.0
431.18402	31.0
473.08054	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033X
PEPMASS=341.246865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0323; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033X
SCANS=1933
ADDUCT=[M+H]+
EXACTMASS=340.239565381085
FORMULA=N/A
SPLASH=splash10-0006-1958000000-e9edb79437c4b4f84609
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.02686	1986.8
79.05479	4905.5
79.86069	2036.6
81.07054	7854.9
83.0861	2615.6
85.53822	2075.0
88.91479	2033.4
91.05478	3611.6
93.07027	7517.1
95.08595	7145.4
105.07027	10569.9
107.08597	12725.4
108.24899	2079.0
109.10133	2110.1
119.08585	10085.9
121.10126	8220.5
124.67646	2169.8
131.08568	7330.6
133.10139	8346.5
135.11665	3890.2
143.08513	2562.7
145.10104	8764.3
147.11685	7346.7
149.13286	2711.3
153.09131	2925.2
156.08752	2873.9
157.10127	4886.1
159.11632	16521.2
161.1324	7202.1
171.11708	15526.1
173.13254	8683.9
175.14813	4561.0
177.12817	2373.1
179.10765	3572.9
185.13264	7115.1
187.14804	6154.2
193.12183	2817.6
197.13335	5246.1
199.14772	9210.4
205.31377	2243.0
207.13893	3328.6
213.1272	8474.6
213.16422	18513.1
220.67621	2363.4
222.96715	2200.4
223.14847	4273.6
227.14287	2251.2
227.17821	3089.4
231.13872	6225.0
233.15262	4271.2
241.15855	2784.9
245.1535	3927.0
247.16899	6282.8
249.16298	2596.7
254.16443	2574.4
254.20287	3317.1
259.1698	5113.7
279.21075	6998.1
281.22617	17839.1
295.24448	2428.9
300.16669	3416.1
305.22693	6949.6
323.23718	18486.4
341.24747	153498.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033Y
PEPMASS=341.246859
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0323; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033Y
SCANS=1934
ADDUCT=[M+H]+
EXACTMASS=340.239558621487
FORMULA=N/A
SPLASH=splash10-0006-2927000000-337c901e3dae21af7938
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.84222	2249.6
81.0704	3614.8
81.24806	2182.3
88.56455	2206.5
93.07005	3158.7
95.08592	6535.4
105.07039	4087.8
107.08556	6189.6
107.8564	2124.7
119.0857	4333.9
121.10186	3036.9
131.08559	4599.2
133.10109	5523.0
135.11661	3585.1
145.10159	6180.9
147.11664	4956.7
153.51988	2407.5
159.11711	5977.6
161.13251	4205.2
171.11617	3068.3
173.13216	3210.6
185.13269	4558.0
187.10872	2448.1
190.84879	2350.1
199.14873	6554.6
213.164	6686.9
217.03757	2375.0
272.92099	2352.9
276.96918	2455.0
281.22632	5010.8
285.88605	2232.1
287.20386	2302.2
305.22733	2496.5
323.23575	5244.1
341.24747	56123.3
356.71936	2237.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000033Z
PEPMASS=341.246874
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0323; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000033Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000033Z
SCANS=1935
ADDUCT=[M+H]+
EXACTMASS=340.239573700871
FORMULA=N/A
SPLASH=splash10-0006-1539000000-95bca3bdbe68561ab181
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05454	1382.1
81.06995	1916.1
83.08545	1477.6
83.81245	1065.3
93.06952	5425.6
95.08538	2205.2
105.06966	2510.7
107.08543	2472.0
119.0852	1770.2
121.10065	1761.1
133.10088	5600.1
135.11729	1250.0
136.04344	1188.4
140.82193	1163.9
145.10107	2748.6
147.11642	4521.6
157.10083	1311.7
159.11632	6032.2
161.13228	2647.0
171.11604	2602.4
173.13261	2404.0
175.14853	1400.4
179.10509	2051.0
185.13252	4278.5
197.13226	1255.9
199.14799	1552.9
213.12718	4720.4
213.16327	6298.0
231.13782	1986.9
235.14919	1249.8
254.20287	1509.9
259.1669	1220.2
279.20926	4455.0
281.22516	5670.8
305.22449	2649.1
323.23544	5038.1
341.20453	1951.3
341.2467	60116.0
341.27719	2165.6
342.25168	8831.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000340
PEPMASS=341.24683
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0324; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000340
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000340
SCANS=1936
ADDUCT=[M+H]+
EXACTMASS=340.23952967
FORMULA=N/A
SPLASH=splash10-0006-0659000000-768f54b89d5f9f20498f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.07396	24.0
85.02647	19.0
91.05295	28.0
93.07146	22.0
94.07441	29.0
95.0823	27.0
101.05839	26.0
108.08883	30.0
109.10102	27.0
111.04427	23.0
114.06357	20.0
115.05285	71.0
116.06705	22.0
117.04363	29.0
119.08187	96.0
121.10036	55.0
127.07919	30.0
129.07188	55.0
130.08327	32.0
131.0842	57.0
132.08649	53.0
133.10106	107.0
134.10347	22.0
135.10854	12.0
135.39381	31.0
136.10556	23.0
141.07092	59.0
143.08516	26.0
144.04723	30.0
145.09857	90.0
147.04623	33.0
147.11674	131.0
153.09131	18.0
155.07347	23.0
155.08429	27.0
157.06212	28.0
157.099	41.0
158.11472	41.0
159.11816	93.0
161.13264	191.0
161.80649	28.0
162.13692	22.0
163.07608	45.0
163.10982	59.0
163.15695	40.0
165.05457	28.0
167.01822	22.0
167.10577	56.0
168.8093	29.0
169.09543	25.0
170.26369	32.0
171.11639	189.0
173.13222	194.0
174.14081	21.0
175.14633	19.0
176.07292	29.0
176.12918	26.0
179.10446	60.0
183.11275	59.0
184.12778	25.0
184.17366	23.0
185.13016	171.0
187.05739	20.0
187.07317	29.0
187.11104	24.0
187.14795	79.0
189.12833	21.0
190.1689	15.0
190.82211	11.0
191.10767	41.0
192.10608	13.0
196.06117	17.0
196.11015	31.0
197.13477	87.0
198.13864	35.0
198.59933	34.0
199.1489	73.0
200.15073	14.0
201.12462	45.0
201.17244	20.0
202.11195	30.0
203.17593	24.0
205.08527	13.0
207.10013	30.0
207.12587	26.0
209.12587	34.0
211.14581	111.0
212.14023	19.0
213.16312	141.0
214.15984	63.0
215.14308	31.0
215.17143	22.0
219.13875	35.0
219.56197	19.0
220.10223	21.0
221.0791	25.0
221.14856	16.0
223.05756	25.0
223.16772	25.0
225.16415	34.0
227.08136	21.0
227.17696	96.0
228.14188	26.0
228.80597	21.0
231.04732	22.0
231.14287	35.0
232.13922	46.0
233.15723	102.0
234.14233	17.0
234.16283	22.0
235.16652	67.0
237.16862	40.0
239.07666	18.0
239.17751	30.0
240.18126	14.0
241.16135	29.0
241.19711	37.0
243.20277	26.0
245.1534	66.0
246.15808	32.0
247.07664	24.0
247.17526	73.0
248.17809	20.0
249.16492	24.0
249.19724	24.0
249.66199	31.0
250.19226	18.0
251.17595	13.0
252.03523	25.0
253.20226	26.0
254.17282	19.0
254.19788	44.0
255.18053	39.0
255.20822	19.0
258.00613	25.0
258.11597	15.0
259.17007	41.0
260.15433	31.0
260.25711	31.0
261.18289	23.0
263.17651	41.0
265.14566	20.0
267.15671	17.0
267.17715	36.0
268.22147	14.0
269.19025	20.0
270.0762	23.0
271.17053	26.0
272.90903	27.0
273.18799	32.0
274.07037	20.0
274.57401	31.0
275.1709	19.0
276.0715	38.0
277.1413	27.0
278.14432	18.0
279.19308	24.0
279.21234	21.0
281.22678	102.0
282.19421	21.0
282.22501	20.0
282.66425	23.0
283.07504	19.0
283.58179	24.0
284.21915	23.0
284.66006	27.0
285.18509	29.0
293.0795	28.0
293.15381	28.0
293.75815	34.0
295.20746	15.0
298.65485	24.0
303.23102	20.0
305.23163	68.0
306.24161	22.0
310.07993	22.0
312.60318	24.0
314.12634	50.0
316.01923	22.0
316.17822	55.0
317.20621	29.0
319.67044	36.0
320.16461	33.0
321.24243	28.0
321.28607	14.0
323.09778	21.0
323.23999	252.0
326.22052	22.0
329.15356	43.0
332.22766	27.0
334.83667	27.0
334.9313	14.0
337.23047	15.0
337.51978	18.0
338.27203	20.0
338.35675	12.0
339.10986	27.0
339.15076	16.0
339.24066	36.0
339.66785	21.0
340.00165	58.0
340.0513	19.0
340.15884	34.0
340.19885	29.0
340.23532	24.0
340.28152	50.0
340.60117	24.0
340.66772	12.0
340.72955	31.0
340.89249	17.0
341.04395	25.0
341.13776	37.0
341.19702	87.0
341.2464	2514.0
341.306	19.0
341.70795	27.0
341.86993	11.0
342.19461	58.0
342.25146	371.0
342.78247	13.0
343.18948	41.0
343.259	102.0
343.45444	11.0
344.18747	24.0
344.22461	22.0
344.2576	23.0
345.39926	24.0
350.28134	18.0
356.22049	17.0
361.13132	16.0
366.27942	11.0
372.24527	17.0
375.24722	18.0
383.32587	32.0
391.22842	18.0
427.2291	27.0
445.20132	17.0
500.31931	18.0
509.12369	15.0
601.21741	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000341
PEPMASS=341.246809
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0324; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000341
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000341
SCANS=1937
ADDUCT=[M+H]+
EXACTMASS=340.23950851
FORMULA=N/A
SPLASH=splash10-0006-0439000000-e960af3a672a4481cc49
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.82539	21.0
95.08109	38.0
107.09108	22.0
119.0888	26.0
123.08166	27.0
123.11417	19.0
124.04207	18.0
133.10225	34.0
135.11797	16.0
136.1201	24.0
138.98337	16.0
143.09163	22.0
145.10072	19.0
147.11612	16.0
159.11795	16.0
169.10088	19.0
171.11349	22.0
173.0585	29.0
173.13173	20.0
177.05453	18.0
177.09151	20.0
181.12556	49.0
183.10913	29.0
185.07924	21.0
185.13496	37.0
186.13991	33.0
188.08684	16.0
191.10547	58.0
199.07611	21.0
201.16393	17.0
205.117	23.0
206.10017	35.0
211.08195	28.0
215.14185	28.0
221.15401	18.0
225.04692	24.0
234.002	21.0
239.17589	29.0
249.22772	22.0
254.20593	23.0
267.10797	16.0
267.21066	17.0
273.18872	25.0
276.16473	17.0
281.22687	38.0
291.12817	24.0
293.24698	17.0
295.20184	18.0
295.24371	22.0
296.20737	51.0
303.23233	17.0
305.22849	18.0
310.65466	30.0
315.62234	49.0
320.14722	26.0
322.14178	22.0
322.17764	20.0
323.23022	22.0
327.07654	15.0
328.16028	19.0
335.17444	15.0
339.12979	16.0
339.25681	18.0
340.14804	36.0
340.20331	28.0
340.23923	14.0
341.10733	36.0
341.15976	19.0
341.21506	53.0
341.24954	565.0
342.2507	166.0
343.21292	21.0
343.25076	30.0
344.22067	28.0
345.4234	17.0
357.48694	17.0
403.22348	15.0
446.27271	17.0
486.30362	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000342
PEPMASS=341.247284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0319; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000342
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000342
SCANS=1938
ADDUCT=[M+H]+
EXACTMASS=340.239984283993
FORMULA=N/A
SPLASH=splash10-0006-3913000000-735eef1abdc74c1274fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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50.995	6062.6
50.99539	7577.6
50.99578	7008.5
50.99617	4827.9
50.99656	2346.0
51.02903	2595.8
51.02942	5000.2
51.02982	6497.2
51.0302	6077.1
51.0306	3969.3
54.1866	3324.4
54.18703	5096.9
54.18746	5783.0
54.18789	5057.3
54.18832	3406.2
55.01698	3084.8
55.01741	6042.9
55.01785	7366.6
55.01829	6104.4
55.01873	3270.7
55.05292	2798.4
55.05336	10253.1
55.05379	19137.4
55.05423	26733.4
55.05467	22456.0
55.05511	12972.1
55.05555	4296.4
55.05599	2167.9
57.03266	2333.1
57.03312	4685.1
57.03358	5814.2
57.03405	4854.5
57.03451	2525.7
57.06874	3718.4
57.06921	7446.2
57.06967	10228.5
57.07013	10303.4
57.07059	7656.3
57.07106	4036.2
57.91442	3128.0
57.9149	5578.1
57.91537	6455.1
57.91584	5018.7
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63.12165	3362.7
63.1222	5501.8
63.12273	6113.0
63.12327	4690.0
63.12381	2227.9
65.03736	4113.6
65.03792	6623.6
65.03848	7307.4
65.03905	5514.7
65.03961	2489.5
66.09351	3834.6
66.09409	5934.6
66.09467	7056.0
66.09524	6208.0
66.09582	3790.4
67.05177	1798.8
67.05236	6358.3
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67.05354	35672.5
67.05413	49806.0
67.05472	42291.2
67.05531	25223.1
67.05589	9047.3
67.05649	1664.0
69.03146	2053.2
69.03207	4683.2
69.03269	7245.0
69.0333	8345.4
69.03392	7116.7
69.03454	4225.3
69.06718	1029.4
69.0678	3145.2
69.06842	11946.9
69.06904	21180.7
69.06965	29024.8
69.07027	23987.4
69.07088	13725.8
69.0715	4186.5
69.07212	2214.2
70.06323	2076.8
70.06386	5008.5
70.06449	7021.0
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71.04753	3042.3
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71.04881	9296.2
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71.0501	6530.4
71.05074	3062.2
71.08355	2800.5
71.08419	6198.0
71.08484	9132.7
71.08548	9721.0
71.08612	7584.5
71.08677	4149.6
73.04453	2080.6
73.0452	4971.1
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73.04654	9257.4
73.04721	7645.2
73.04788	4135.7
74.23724	2801.2
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74.2393	5437.8
74.23998	2835.3
79.05109	2435.1
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79.0526	25362.0
79.05335	44011.3
79.05411	57669.6
79.05486	44724.8
79.05561	25602.5
79.05637	7305.6
79.05712	423.7
81.03129	2351.8
81.03207	5404.8
81.03285	7850.6
81.03363	8083.1
81.03442	5967.2
81.0352	3012.1
81.06601	3149.6
81.0668	8102.4
81.06758	22854.1
81.06836	56985.6
81.06915	95000.4
81.06993	116061.8
81.07072	84978.3
81.0715	46740.6
81.07228	11745.6
81.07307	116.9
82.071	3644.7
82.0718	5940.8
82.0726	6747.0
82.07339	5487.5
82.0742	3052.0
82.39365	2721.4
82.39445	5240.6
82.39525	6664.7
82.39606	6112.1
82.39686	4051.5
83.0471	3879.7
83.04791	7205.2
83.04873	8744.4
83.04954	7303.7
83.05035	4072.4
83.08242	2141.5
83.08323	6369.4
83.08405	16923.4
83.08485	28647.3
83.08567	35901.9
83.08648	26642.7
83.0873	14609.4
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84.07883	3021.5
84.07966	5972.4
84.08049	7599.5
84.08131	6647.9
84.08215	3871.3
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85.02657	11036.9
85.02742	22128.4
85.02826	32916.4
85.0291	29707.3
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85.06244	4185.7
85.06328	7851.3
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85.06665	4355.2
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86.09427	4012.5
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86.09685	15285.6
86.0977	7592.8
86.09856	3764.1
86.09942	1295.1
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88.93919	5259.9
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91.05011	2212.6
91.05104	12782.2
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91.05291	40196.5
91.05384	39538.6
91.05478	30324.3
91.05571	19521.3
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93.06532	2036.7
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93.06917	69033.2
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153.86748	2984.5
153.93307	4153.4
153.93512	6015.6
153.93716	6400.6
153.93922	5340.7
153.94127	3469.3
155.08156	4203.7
155.08363	8279.6
155.08571	10459.3
155.08778	9153.2
155.08986	5522.6
155.09193	2104.9
157.09393	3247.2
157.09605	12323.3
157.09818	26376.4
157.10028	41293.2
157.1024	40899.1
157.10451	25754.3
157.10663	11465.7
157.10873	2137.0
159.07599	2717.1
159.07816	5551.6
159.08031	7038.3
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159.08461	3369.6
159.10646	1191.4
159.10861	4815.8
159.11076	18443.1
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159.11508	79360.2
159.11723	93948.0
159.11938	67203.4
159.12154	36402.0
159.12369	9930.2
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160.11719	3502.8
160.11935	6400.6
160.12154	7679.3
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160.12589	3761.7
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171.13553	5526.8
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173.12614	11773.8
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342.25232	43320.4
342.25912	31019.5
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342.35526	10090.6
342.36206	22049.0
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342.37567	34863.9
342.38248	22267.2
342.38928	10410.5
342.39606	1977.1
359.00333	1436.5
359.01062	4159.5
359.01791	10393.8
359.02524	16712.0
359.03253	17030.2
359.03983	10707.5
359.04715	4798.6
359.05444	1921.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000343
PEPMASS=341.248019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0312; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000343
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000343
SCANS=1939
ADDUCT=[M+H]+
EXACTMASS=340.240719063833
FORMULA=N/A
SPLASH=splash10-0006-1849000000-e4b4810631f24db61b40
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07076	3501.3
91.05478	3189.4
93.07098	3868.4
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105.07056	5770.0
107.08602	9949.1
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133.10127	7110.0
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147.11723	5629.4
157.1015	2745.4
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159.55801	2540.8
161.13309	4342.4
171.11673	11799.9
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175.14932	2373.0
185.13275	6254.6
187.14828	4532.1
189.95638	2259.0
197.13271	3650.0
199.14946	9084.5
211.14859	3414.4
213.1281	4743.6
213.1633	10656.9
215.14384	2217.9
231.1386	7106.4
233.15483	3120.0
245.15486	4925.5
247.16989	3473.9
279.21127	4866.8
281.22552	12647.3
287.67242	2312.6
305.22623	6501.6
323.23639	12430.1
341.24844	92089.2
341.28607	11487.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000344
PEPMASS=341.246957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0322; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000344
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000344
SCANS=1940
ADDUCT=[M+H]+
EXACTMASS=340.23965718390303
FORMULA=N/A
SPLASH=splash10-0006-1529000000-ed63c0c9cf859f42faaa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.19715	824.2
60.85885	1072.5
70.356	1047.3
74.17131	1015.5
74.17599	978.3
81.07021	1561.7
90.32235	999.1
93.07014	1329.0
95.08547	1602.0
107.08518	1631.4
116.80387	1124.1
119.08521	4048.5
121.10084	1751.1
133.10112	2095.1
143.7845	1076.8
145.10127	2361.6
147.1172	1825.1
159.11731	4584.8
167.05014	1024.3
171.11668	4949.3
173.13184	2333.3
185.13301	2072.5
197.13242	1322.2
199.14821	1561.8
213.12718	1966.8
213.16388	5220.3
213.41289	1280.5
231.13831	1978.9
254.20416	1534.4
281.22507	4616.5
305.22699	2539.4
310.66409	1058.3
323.23798	1596.9
341.2471	36975.8
341.28445	2083.8
342.25043	7520.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000345
PEPMASS=341.247061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0321; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000345
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000345
SCANS=1941
ADDUCT=[M+H]+
EXACTMASS=340.239760762218
FORMULA=N/A
SPLASH=splash10-0006-1639000000-e3f3de0c1863af290473
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.78683	841.1
54.55424	859.5
69.82312	983.5
79.05415	1386.8
81.07003	4673.0
83.08549	1997.6
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105.06979	2242.5
107.08529	5060.9
109.1011	1763.0
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121.10095	6077.6
133.10081	5014.3
135.11703	1719.3
145.10094	4742.7
147.11641	5631.4
153.1188	1013.5
153.56519	1073.1
159.11702	8416.0
161.13242	2348.7
169.10049	1805.3
171.11661	8252.1
173.13263	2175.8
175.14748	1884.1
179.1071	2173.0
185.13214	5054.8
190.13222	1232.1
197.13243	1683.8
199.14792	6645.6
213.1264	5543.8
213.16356	6802.0
227.17892	1970.1
231.13773	4436.4
233.15337	1895.7
237.15979	1349.9
239.17844	1612.4
249.16023	1183.1
259.16946	1979.5
279.21201	1321.1
281.22501	9695.2
285.18524	1329.3
305.22601	5118.5
323.23724	9783.2
341.24698	75173.9
342.25061	13575.4
357.42142	1520.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000346
PEPMASS=341.247013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0322; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000346
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000346
SCANS=1942
ADDUCT=[M+H]+
EXACTMASS=340.239713245708
FORMULA=N/A
SPLASH=splash10-0006-2739000000-6885d3f8307ea7268f41
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.81915	969.8
66.046	918.2
69.07028	1283.2
74.65459	969.8
81.06989	2492.2
83.0855	1164.9
88.62061	993.1
91.05373	1058.7
93.06972	4756.2
94.25871	1107.1
95.08533	4270.1
98.09283	1010.4
105.06973	4259.8
107.08523	5119.9
109.10093	2165.7
119.08586	2112.2
121.1012	1748.1
131.08549	2138.9
133.10109	2344.1
135.11664	1817.2
145.10094	1446.2
147.11636	4521.7
157.10077	1671.5
159.11642	9476.6
161.13249	2589.5
171.1163	5402.8
171.6638	1150.6
172.12051	1091.7
173.13205	1273.0
175.14764	1955.1
185.13211	5253.6
187.1478	1468.4
199.14742	6199.6
213.12726	2508.8
213.164	8060.7
227.17946	1471.7
231.13745	2594.4
240.52078	1391.0
245.1516	1192.4
246.64275	1163.9
259.16794	1405.4
279.21002	1508.4
281.22586	10601.8
296.45581	1209.7
305.22449	3993.4
323.23599	8573.5
341.2471	61231.7
342.24838	6872.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000347
PEPMASS=341.247741
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000347
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000347
SCANS=1943
ADDUCT=[M+H]+
EXACTMASS=340.240440656374
FORMULA=N/A
SPLASH=splash10-0006-1915000000-c78b3045caaa586c7ee8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.80504	967.5
53.77091	1035.0
67.05452	1119.2
68.1415	1115.2
69.07032	1755.8
75.26007	991.5
75.8718	1089.9
81.07	4949.0
83.43262	1062.4
91.05424	1086.3
91.91189	1636.6
93.07026	2460.5
95.0856	6075.5
103.05426	1150.0
105.07007	2313.1
107.08569	5241.5
109.06529	1119.7
109.10125	7178.7
117.06969	1404.5
119.08575	4181.1
121.10138	5122.3
131.04927	9388.4
131.08524	2294.0
132.05243	1611.2
133.1013	6876.6
135.11665	1949.6
137.05957	8573.2
139.33961	1078.6
145.10089	5664.6
147.117	7161.5
149.09602	1361.8
149.13191	1857.0
157.10017	1303.7
159.11665	11176.7
161.13225	11170.0
163.0755	5915.4
171.11703	4859.8
173.1328	5672.4
175.14775	2462.7
179.10721	1630.1
185.13269	5739.1
187.14813	1646.2
193.12242	1163.7
199.14781	5852.4
209.13356	1835.0
213.16476	2395.4
225.16391	1433.7
245.15529	1212.1
251.17754	1573.2
254.20309	1947.9
263.10626	1765.7
279.21127	1504.7
281.22571	6311.0
291.10107	7839.7
305.11581	1741.6
305.22488	2431.4
323.12766	2407.2
323.23666	6548.4
341.1377	8720.1
341.2114	2970.5
341.24756	53064.0
342.25089	6616.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000348
PEPMASS=341.247072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0321; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000348
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000348
SCANS=1944
ADDUCT=[M+H]+
EXACTMASS=340.23977192383
FORMULA=N/A
SPLASH=splash10-0006-2927000000-c4ef5fb92747d72d9c89
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0547	2421.8
81.07047	5937.7
81.72385	2000.7
84.08142	2439.9
93.07037	3051.9
95.08591	5003.6
105.0706	5215.2
107.08572	5644.4
109.10171	3513.9
119.08575	5016.1
131.08633	2934.0
133.10117	4775.9
135.1167	6031.8
145.10165	4586.2
147.11674	5253.1
149.13271	2525.1
155.58667	2334.2
159.11708	6475.7
171.11691	4906.5
185.1333	4254.1
187.14903	3227.4
188.84454	2252.4
199.14771	4582.5
213.12679	3576.4
213.16348	3563.4
227.17891	2789.0
231.13792	2325.1
245.1546	2753.6
250.84453	2610.0
281.22659	4833.8
305.22729	3921.0
323.23743	6472.1
341.24805	50953.7
341.31363	3224.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000349
PEPMASS=341.248124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0311; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000349
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000349
SCANS=1945
ADDUCT=[M+H]+
EXACTMASS=340.240823670292
FORMULA=N/A
SPLASH=splash10-0006-1958000000-f06000e2fb49fa606c69
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.55968	2166.3
79.05497	4044.5
81.07054	9927.0
83.08624	4255.0
91.05521	3176.6
93.07037	8189.7
95.0862	11149.1
105.07072	15309.5
107.08608	18589.4
109.1018	7058.5
117.07033	3566.1
119.08614	14024.2
121.10149	8027.3
131.08572	7808.2
133.10152	10662.0
135.11746	10747.5
143.0856	4379.2
145.10141	14560.4
147.11748	16604.3
149.0979	2344.1
157.10133	7281.5
159.11719	24010.9
161.13257	11339.9
165.08902	2954.1
167.10669	3738.2
171.11697	30234.3
173.13318	15583.1
175.1489	5955.6
179.10727	2982.2
179.16333	2854.9
183.11717	3401.1
185.13297	16751.9
187.14819	13108.6
189.1646	3444.9
197.13316	10163.0
199.14842	15014.0
207.91603	2682.9
211.14713	3246.5
213.1282	12100.4
213.16402	24332.9
215.14249	3104.7
221.1543	4244.1
225.16248	3063.6
227.14429	3080.4
227.17963	8934.4
231.13757	14152.9
233.15486	7614.1
233.73412	2596.5
239.17912	3609.2
241.15956	3511.8
245.15437	7875.2
247.17001	10487.3
254.20349	7115.1
259.16971	6550.1
279.2114	13494.6
281.22678	33332.6
285.90198	2375.3
299.20322	2922.1
305.22653	13768.8
321.72733	2277.3
323.23749	25874.1
341.24792	227098.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034A
PEPMASS=341.247093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0321; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034A
SCANS=1946
ADDUCT=[M+H]+
EXACTMASS=340.239792562984
FORMULA=N/A
SPLASH=splash10-0006-1529000000-af641dd8ae8ab7ca2b20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
49.50205	0.0
49.50238	0.0
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75.23061	0.0
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75.2337	1079.2
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75.23733	0.0
82.95021	0.0
82.95093	0.0
82.95164	0.0
82.95451	1166.3
82.95729	0.0
82.95801	0.0
82.95872	0.0
95.0799	0.0
95.08077	0.0
95.08166	0.0
95.08517	1943.3
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105.06316	0.0
105.06419	0.0
105.06521	0.0
105.07031	1686.6
105.07439	0.0
105.07541	0.0
105.07643	0.0
106.36005	0.0
106.36109	0.0
106.36213	0.0
106.36629	1195.9
106.37045	0.0
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107.07845	0.0
107.0795	0.0
107.08055	0.0
107.08581	2423.2
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107.09219	0.0
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119.07652	0.0
119.07774	0.0
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135.10847	0.0
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135.11145	0.0
135.11742	1108.6
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145.09021	0.0
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145.10181	1454.7
145.10843	0.0
145.11009	0.0
145.11174	0.0
147.10684	0.0
147.10854	0.0
147.11023	0.0
147.117	1817.2
147.12561	0.0
147.1273	0.0
147.129	0.0
171.10162	0.0
171.10376	0.0
171.10588	0.0
171.11649	2405.2
171.12715	0.0
171.12927	0.0
171.13139	0.0
173.11911	0.0
173.12128	0.0
173.12343	0.0
173.13208	1444.9
173.14075	0.0
173.1429	0.0
173.14507	0.0
199.12859	0.0
199.13126	0.0
199.13393	0.0
199.14725	2457.7
199.16069	0.0
199.16336	0.0
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213.14645	0.0
213.14941	0.0
213.15236	0.0
213.16417	1764.3
213.17905	0.0
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213.18495	0.0
231.11537	0.0
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231.12204	0.0
231.1387	2139.2
231.15521	0.0
231.15854	0.0
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281.19562	0.0
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281.20456	0.0
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281.25369	0.0
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305.19424	0.0
305.19931	0.0
305.20435	0.0
305.22458	1254.1
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305.25018	0.0
305.25525	0.0
323.19904	0.0
323.20453	0.0
323.21005	0.0
323.23761	2471.7
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323.27026	0.0
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341.1947	0.0
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342.20801	0.0
342.21402	0.0
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342.25003	1994.2
342.28006	0.0
342.28607	0.0
342.29208	0.0
368.67789	0.0
368.6846	0.0
368.69131	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034B
PEPMASS=341.247075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0321; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034B
SCANS=1947
ADDUCT=[M+H]+
EXACTMASS=340.239774816203
FORMULA=N/A
SPLASH=splash10-0006-0239000000-7288af347bde0bfd5016
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
49.50211	0.0
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147.10503	0.0
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368.67752	0.0
368.68423	0.0
368.69098	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034C
PEPMASS=341.247051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0321; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034C
SCANS=1948
ADDUCT=[M+H]+
EXACTMASS=340.23975064140603
FORMULA=N/A
SPLASH=splash10-0006-0729000000-6ddcd9c1bc2fe094a972
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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132.31177	1146.7
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142.42279	1138.6
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213.12695	1885.1
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278.74265	1286.4
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305.22632	1478.5
323.23657	4319.2
331.20822	1195.8
341.24725	26682.9
342.25043	4144.1
342.68393	1075.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034D
PEPMASS=341.24706
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0321; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034D
SCANS=1949
ADDUCT=[M+H]+
EXACTMASS=340.239759507884
FORMULA=N/A
SPLASH=splash10-0006-1429000000-bf4a46c4700cbdae62a6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.19284	1182.6
95.08569	1894.9
101.15231	982.4
113.83878	945.1
116.20812	975.6
147.11661	1644.9
159.11632	1373.9
171.1151	1774.2
180.11543	1202.7
185.13332	1514.5
199.14772	2023.5
213.12888	1348.0
213.16354	1494.2
231.13797	2293.3
281.22562	1448.6
305.22461	1083.6
323.23492	1570.8
341.24646	21828.6
342.25186	2308.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034E
PEPMASS=341.247034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0322; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034E
SCANS=1950
ADDUCT=[M+H]+
EXACTMASS=340.239734281673
FORMULA=N/A
SPLASH=splash10-0006-1739000000-10a1286148da8e8d35e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.48658	858.3
67.0546	1405.7
69.07006	1135.0
81.06977	4491.5
83.08562	1210.0
93.07022	3396.4
95.08537	6298.7
105.06978	5275.8
106.0728	1234.4
107.08535	4418.3
109.10084	1521.7
119.08538	5510.1
121.10099	4718.2
131.08528	2093.7
133.10109	2041.4
135.11652	2448.8
145.1008	2405.4
147.11665	5082.6
151.59035	1089.7
159.11661	6326.9
161.13226	5023.4
169.10135	1734.1
171.11595	8147.4
173.13281	2689.8
175.14807	1459.1
184.28186	1177.6
185.13257	2694.7
187.14697	1878.4
197.13113	1130.1
199.14726	7211.5
213.12692	4669.8
213.16313	5817.9
217.27354	1042.0
222.13454	1050.3
231.13763	5401.1
233.15192	1866.8
239.18045	1507.4
247.53543	1140.8
259.1683	2322.7
279.21036	4969.5
281.2265	4451.7
292.65518	1222.3
305.22684	2129.7
323.23648	6611.0
341.24713	74843.0
342.25061	8467.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034F
PEPMASS=341.247015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0322; sirius atomic difference: -5C, -6H, 2N, -1O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034F
SCANS=1951
ADDUCT=[M+H]+
EXACTMASS=340.23971509
FORMULA=N/A
SPLASH=splash10-0006-0549000000-6f0844fecd9213ee0ae1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.05306	44.0
93.06996	24.0
99.07753	23.0
107.08068	46.0
108.08817	22.0
112.99246	39.0
119.08074	74.0
121.10224	75.0
122.1057	18.0
128.04842	29.0
128.06084	21.0
129.06995	23.0
131.0882	70.0
133.104	84.0
135.08136	53.0
135.11742	22.0
136.08305	25.0
141.81262	30.0
143.08284	35.0
145.10089	150.0
146.12027	16.0
147.11432	134.0
149.09373	25.0
149.12775	56.0
155.08736	22.0
155.1097	27.0
156.09119	19.0
157.1053	48.0
159.116	138.0
159.27061	12.0
159.45114	14.0
160.11836	68.0
161.13292	47.0
165.08612	29.0
167.1012	13.0
170.11288	55.0
171.11676	342.0
173.1324	144.0
175.15227	53.0
176.15179	21.0
177.15688	21.0
179.08189	23.0
179.11284	54.0
182.10858	31.0
185.13257	117.0
186.14429	18.0
187.11287	19.0
187.15005	128.0
191.10341	25.0
193.11992	27.0
194.05669	17.0
197.13408	22.0
198.1387	19.0
198.36102	17.0
199.14351	33.0
201.15715	30.0
204.08533	14.0
205.08713	22.0
207.13243	27.0
210.13033	31.0
211.14598	73.0
213.12621	63.0
213.16124	114.0
214.11949	34.0
215.14165	58.0
215.95093	18.0
217.12563	25.0
219.1098	19.0
219.13347	34.0
220.07486	13.0
223.14572	26.0
225.16869	20.0
227.07462	17.0
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227.17499	33.0
228.04967	51.0
229.1581	30.0
231.13881	86.0
233.15561	64.0
234.08975	24.0
235.17108	37.0
239.17754	79.0
240.07558	20.0
240.1787	23.0
242.19592	28.0
243.08813	32.0
243.16904	20.0
244.64934	26.0
245.14633	59.0
245.21533	25.0
246.19818	26.0
247.16817	99.0
248.17062	28.0
252.18666	27.0
252.23604	46.0
253.10886	18.0
253.16138	16.0
253.19431	40.0
254.15332	18.0
254.19669	51.0
256.20343	17.0
257.24564	21.0
259.16428	47.0
260.33047	12.0
261.62167	25.0
264.12643	21.0
266.06091	18.0
266.11884	32.0
267.11655	19.0
267.17914	16.0
273.18921	23.0
275.20367	24.0
278.34909	41.0
279.17975	23.0
279.20642	23.0
281.2261	154.0
282.22971	18.0
285.1626	28.0
285.19617	19.0
289.20755	23.0
295.203	25.0
295.24036	23.0
297.18845	22.0
299.0498	18.0
299.20871	14.0
301.12302	16.0
301.21219	19.0
303.10876	12.0
303.2356	18.0
304.08411	11.0
305.22934	75.0
306.23041	80.0
307.1196	43.0
308.19247	21.0
321.11987	17.0
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321.25037	22.0
322.13843	13.0
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322.24796	18.0
323.19827	42.0
323.23904	162.0
324.23923	29.0
324.2757	21.0
325.19809	16.0
325.22601	13.0
326.25385	19.0
334.67816	13.0
338.01361	29.0
339.15137	23.0
339.23474	31.0
339.26492	43.0
339.78729	17.0
340.08081	30.0
340.16071	84.0
340.22943	49.0
340.25595	40.0
341.11111	27.0
341.24823	2417.0
341.75467	18.0
341.86041	16.0
342.10324	14.0
342.20755	72.0
342.24728	509.0
342.63898	28.0
342.89941	12.0
343.07465	21.0
343.2113	12.0
343.25677	66.0
344.25574	35.0
344.34122	11.0
353.61771	17.0
363.18109	19.0
379.30099	26.0
401.24295	25.0
431.76688	55.0
441.15445	18.0
536.24164	16.0
574.32318	21.0
620.95648	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034G
PEPMASS=341.247048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0322; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034G
SCANS=1952
ADDUCT=[M+H]+
EXACTMASS=340.23974817000004
FORMULA=N/A
SPLASH=splash10-0006-0987000000-b1e47151b0a8a6a59258
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.04953	41.0
79.05054	33.0
83.08615	21.0
93.07068	65.0
95.08516	64.0
105.06755	97.0
116.00317	20.0
117.07314	26.0
119.08683	53.0
120.08762	26.0
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121.10115	41.0
123.08035	15.0
129.86473	30.0
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131.0847	68.0
133.06743	28.0
133.0976	104.0
135.11649	36.0
140.15022	28.0
145.03758	17.0
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149.09673	22.0
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151.15013	14.0
153.06982	29.0
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159.11603	74.0
160.1162	13.0
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168.10692	20.0
171.11386	111.0
172.11931	21.0
172.99123	37.0
173.12801	58.0
174.14001	68.0
174.99638	23.0
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187.14888	85.0
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189.12402	24.0
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194.12985	28.0
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423.32297	24.0
463.24445	17.0
477.33774	13.0
1968.25854	37.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034H
PEPMASS=341.247057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0321; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034H
SCANS=1953
ADDUCT=[M+H]+
EXACTMASS=340.23975662000004
FORMULA=N/A
SPLASH=splash10-0006-0978000000-a2373f280262a1ded4b4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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407.34314	26.0
461.16104	15.0
490.34808	20.0
540.3269	18.0
544.22406	15.0
568.35577	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034I
PEPMASS=341.247192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.032; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034I
SCANS=1954
ADDUCT=[M+H]+
EXACTMASS=340.23989239092504
FORMULA=N/A
SPLASH=splash10-0006-3309000000-6f9c4c654f6e5d213f14
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.00051	881.1
53.06423	825.7
59.74884	908.5
59.81324	1018.3
63.99931	959.8
64.18425	978.5
66.1235	878.1
70.92603	1032.5
73.80588	949.6
76.11881	1142.5
88.52329	1010.0
93.06969	1324.1
99.84955	1036.7
107.08487	1130.4
108.89019	1110.8
119.0853	1282.5
141.27773	1426.5
147.11699	1875.3
159.11655	2309.1
171.11615	2044.6
199.14799	2085.9
235.9767	1224.9
281.22598	2074.6
305.22656	1468.2
323.23331	1645.7
341.24615	25078.8
342.2482	1870.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034J
PEPMASS=341.247136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0321; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034J
SCANS=1955
ADDUCT=[M+H]+
EXACTMASS=340.23983621548
FORMULA=N/A
SPLASH=splash10-0006-1519000000-035fb3b40124fd664af2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.81813	902.0
58.25558	945.3
65.00712	945.4
67.05495	1020.2
81.06995	2125.1
87.73499	977.6
93.07018	1525.4
95.0856	1003.1
104.69576	1155.7
105.06944	1298.3
107.0854	1651.3
119.0857	1283.7
121.101	1873.0
126.29927	936.6
131.08519	1277.4
135.11662	1586.8
140.53273	1047.6
145.10118	1610.3
147.1162	1210.5
159.11681	2285.5
165.31746	1114.3
171.11688	5652.9
173.13197	1331.7
185.13171	1383.9
199.14798	1738.6
213.1263	1163.7
213.16451	2275.4
225.77161	1087.7
231.13902	1279.4
281.22534	2335.0
288.06952	1156.9
305.22708	1539.9
313.78311	1115.6
315.72845	1161.6
323.23526	2309.3
341.20941	2064.1
341.24783	33257.6
342.25211	4190.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034K
PEPMASS=341.247115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0321; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034K
SCANS=1956
ADDUCT=[M+H]+
EXACTMASS=340.239815013083
FORMULA=N/A
SPLASH=splash10-0006-0429000000-4aa8e4ccb7d70a7c3292
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.52608	895.9
81.07011	1509.5
89.94836	975.4
93.06981	1539.1
100.01412	1093.3
107.08542	4816.9
121.10092	1947.5
129.42783	1223.0
133.10097	1338.0
145.10146	1634.1
147.11601	1786.1
155.2753	1293.5
157.09891	1118.5
159.11674	2630.4
171.11668	2256.7
185.13258	1847.9
199.14845	1222.5
213.12799	1785.3
213.16389	4465.6
222.69771	1079.3
231.13771	2333.3
247.16939	1533.9
270.22531	1350.7
281.22635	2460.8
305.22665	1358.1
323.23755	5309.6
341.24728	36524.7
342.25049	5240.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034L
PEPMASS=341.24712
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0321; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034L
SCANS=1957
ADDUCT=[M+H]+
EXACTMASS=340.239820369929
FORMULA=N/A
SPLASH=splash10-0006-1629000000-223d030a06ca142ece7c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.36382	803.4
54.62461	900.4
57.61608	846.5
63.0079	995.4
71.6151	917.0
86.81484	1124.1
93.52915	1061.3
97.16354	968.0
102.39947	1134.7
105.07016	1712.0
107.08587	2051.1
109.10118	1360.1
119.08575	4216.6
121.10175	1296.1
133.10095	1606.1
145.10118	1773.8
147.11697	4148.3
152.65019	1301.3
159.11702	2374.0
161.13292	2606.7
165.72226	1257.1
171.1178	2543.2
173.47673	1068.0
185.1331	1669.4
191.34698	1127.3
199.14857	1579.7
213.12825	1748.2
213.16431	4278.1
231.13864	3923.7
281.22604	2599.3
285.31982	1236.6
305.22711	1441.0
323.2392	2387.5
341.20801	2570.5
341.24683	31389.6
341.28384	1875.0
342.25217	7349.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034M
PEPMASS=341.247188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.032; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034M
SCANS=1958
ADDUCT=[M+H]+
EXACTMASS=340.239887858857
FORMULA=N/A
SPLASH=splash10-0006-1948000000-3c0a44bba6fbd27a9213
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.13428	2143.0
78.66975	2624.1
79.05513	2619.0
81.07054	6092.0
88.50593	2190.8
91.05486	3216.9
92.92803	2008.6
92.96979	2153.2
93.07041	8388.2
95.086	6976.7
105.07027	8708.8
107.08606	13532.6
109.10159	5861.0
117.07037	3397.3
119.08582	10436.9
121.10148	7709.1
131.08609	3604.8
133.10129	8981.5
135.11732	3960.7
143.08514	3308.3
145.10124	6756.1
147.11685	10543.2
155.08652	2416.8
157.10121	6228.7
159.11705	17395.6
161.13205	10836.8
162.90717	2547.3
171.11693	22198.1
173.13237	12617.9
183.11623	3405.4
185.133	10164.5
187.14871	6701.7
193.12209	3875.7
197.13293	8016.0
199.14845	15860.9
211.14818	5172.8
213.12778	8866.9
213.16309	17506.7
215.14371	3411.8
227.18002	2826.7
231.13879	7428.4
233.15356	6704.3
245.15392	8380.1
247.16907	7538.1
253.19344	3193.3
254.20395	3344.3
259.16992	6214.8
279.21179	7729.6
281.22672	16869.7
285.18491	4189.5
295.2421	2581.1
305.22729	6767.2
323.23578	16328.6
341.20343	4960.9
341.24774	153761.7
341.284	9984.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034N
PEPMASS=341.247131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0321; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034N
SCANS=1959
ADDUCT=[M+H]+
EXACTMASS=340.23983134765604
FORMULA=N/A
SPLASH=splash10-0006-2974000000-21c4637e0e1a3f4f83c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03742	52.0
44.05154	84.4
53.03848	126.3
55.05392	322.1
55.08273	12.4
57.07055	53.0
59.04888	259.4
59.07713	11.2
67.05437	400.1
69.03355	129.1
69.06929	199.6
71.08497	122.2
73.04637	122.4
73.06957	6.0
79.05376	243.0
81.06937	627.1
83.04635	40.8
83.08693	126.9
83.28721	34.0
85.06491	168.3
85.1004	125.4
91.05222	62.4
93.06886	1130.8
93.10603	23.6
94.0738	112.7
95.05067	206.0
95.08481	632.1
95.11443	24.0
97.10152	270.2
97.13963	10.0
97.16644	16.9
99.08105	141.3
103.05276	59.9
105.03314	59.7
105.06971	490.9
105.09145	79.3
105.70135	14.0
106.06911	45.7
107.04735	224.9
107.08505	925.1
107.27951	48.2
109.06583	95.3
109.10087	210.6
111.07957	153.2
111.11948	5.1
113.05717	39.1
115.03821	111.1
117.06972	181.3
118.07086	207.1
119.08289	388.1
119.12468	7.4
121.06315	98.0
121.10049	624.5
121.14766	13.2
123.04243	181.2
123.07919	167.2
123.11982	307.3
125.02816	99.0
127.07025	52.5
129.06813	242.6
129.09341	24.3
131.08215	153.4
133.06326	514.4
133.10165	335.0
135.08139	267.1
135.11464	429.9
137.09352	104.4
137.13196	118.7
138.0862	103.0
141.06659	126.9
143.01404	69.1
143.0302	72.0
143.08826	30.1
144.08844	35.5
145.09998	429.3
145.13483	11.1
145.39377	9.0
146.10364	111.1
147.11623	612.1
147.4261	21.6
147.48531	37.1
149.09613	17.5
149.7789	21.0
152.06056	103.0
153.09196	30.0
155.08553	261.0
155.1059	220.4
155.14662	9.4
157.10361	318.3
157.14543	8.3
159.0078	143.0
159.04102	110.7
159.1169	707.2
159.5141	21.0
160.12144	87.0
161.09702	151.0
161.12943	795.5
161.18243	13.1
163.07651	66.7
163.1075	27.6
163.13989	94.7
165.07199	14.2
167.06635	60.6
167.10516	82.0
169.10596	163.4
169.12167	195.2
171.11554	606.2
171.23621	6.0
172.11713	69.4
172.38496	42.0
173.09604	141.5
173.13441	1192.1
173.24188	58.9
173.45419	15.5
174.13574	263.8
175.146	282.9
175.97389	16.2
176.15181	51.3
177.62927	12.1
179.01305	131.2
179.05034	12.2
179.07776	41.0
181.09923	62.0
181.12267	118.1
183.08391	29.3
183.11714	415.0
184.06882	62.0
185.13095	501.4
187.00781	46.5
187.14928	524.3
189.08826	267.0
189.13254	19.4
189.73074	115.0
190.2869	46.3
191.10802	30.1
191.14189	49.4
191.1788	119.3
191.23228	5.2
193.03738	41.9
195.11804	131.3
195.13033	270.3
197.09201	191.1
197.13191	264.9
199.0733	64.0
199.11343	273.1
199.14679	585.5
200.15361	59.4
201.13025	75.1
201.16403	421.6
201.22847	7.1
204.14418	155.2
204.19418	9.1
205.15526	103.3
207.11436	263.2
207.44489	25.8
208.12517	80.0
209.1312	178.8
209.17361	9.1
211.14569	335.5
213.1255	436.3
213.16251	1266.3
213.20645	24.0
213.7901	7.2
214.16757	34.4
215.14224	191.5
215.17694	191.0
215.49754	29.0
217.07703	194.3
217.12366	31.6
217.15436	30.1
221.10493	106.7
221.1601	46.8
223.1149	11.8
223.14513	95.0
223.16362	91.6
223.41533	23.0
225.01631	42.4
225.16107	209.9
225.1963	16.3
226.08583	50.7
226.15779	12.0
227.03519	106.6
227.10851	56.9
227.13995	192.6
227.17856	109.1
228.20522	14.3
229.11542	110.6
229.15413	80.1
231.13797	856.1
231.95236	19.4
233.15207	517.1
233.19562	23.2
234.15564	17.7
234.84111	105.2
235.10414	82.0
235.15182	58.4
237.10681	252.6
237.16209	346.7
237.21997	11.2
239.17616	278.2
239.23277	7.1
241.05305	37.4
241.15245	277.3
241.19965	39.4
243.01791	85.0
243.15984	86.7
245.13257	170.2
245.15578	279.3
245.21323	10.1
246.00417	30.5
247.16772	398.8
249.14429	36.0
251.18483	43.0
251.3447	35.1
253.12506	142.2
253.70564	74.6
254.20168	524.9
254.28082	5.0
254.57822	47.6
255.1748	109.0
255.2081	107.0
257.13907	57.0
258.13815	30.0
259.164	233.0
260.16052	82.6
261.16409	37.1
263.17566	121.2
264.17847	45.5
265.80212	23.7
267.09167	80.8
267.12024	246.0
267.17209	48.1
267.20932	53.0
269.194	75.0
270.3653	63.7
272.14105	31.8
273.08206	30.1
273.18329	149.6
274.18286	52.4
276.14807	25.6
276.19986	27.6
277.19467	62.1
277.21866	127.1
277.2637	8.2
279.06287	58.6
279.20538	582.9
280.09476	60.6
280.87268	63.6
281.15329	68.7
281.22809	1125.0
281.5018	52.0
281.56006	21.3
282.22421	128.4
283.1911	80.3
285.16885	28.5
287.20047	215.7
291.21323	121.0
295.20673	29.0
295.23788	83.6
296.1474	32.5
297.12381	106.6
299.19565	408.4
299.27164	22.0
305.17615	67.8
305.22455	724.4
322.9389	79.0
323.09457	33.9
323.138	131.2
323.19418	85.1
323.23459	851.1
323.30005	16.0
323.50015	15.0
324.18225	112.2
324.22086	68.6
324.77936	56.0
325.12402	52.4
326.08163	49.3
339.77457	15.1
341.01935	60.1
341.08328	30.7
341.16785	135.2
341.24594	6330.3
341.35867	47.0
341.66174	44.0
341.75174	16.0
341.80325	36.2
342.01535	282.8
342.09894	15.2
342.13904	58.4
342.16281	29.6
342.21494	131.3
342.25052	260.9
398.14337	11.0
561.82477	22.0
633.27863	72.4
739.73779	15.4
947.80481	28.3
1069.58276	16.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034O
PEPMASS=341.247288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0319; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034O
SCANS=1960
ADDUCT=[M+H]+
EXACTMASS=340.239988155248
FORMULA=N/A
SPLASH=splash10-0006-1529000000-8a36f5e0eccc0e23edc0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
66.4647	1038.9
81.07005	1450.7
93.06991	4601.4
95.08547	2375.0
105.06999	1522.5
107.08537	2783.8
121.101	1497.5
131.08591	1718.4
133.10109	1688.7
143.31129	1271.8
145.10162	2013.2
145.43417	1146.1
147.11699	1513.4
157.10127	1566.6
159.11703	4535.0
161.13332	1333.4
171.11618	2651.9
173.13232	4709.4
185.13235	1844.7
199.14841	2766.6
213.12695	1891.8
213.16374	4984.6
247.16864	1331.0
279.21066	1662.7
281.22556	4937.9
305.22473	1872.7
323.23724	5289.0
341.20834	2393.7
341.24731	45195.6
342.25085	6934.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034P
PEPMASS=341.247238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.032; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034P
SCANS=1961
ADDUCT=[M+H]+
EXACTMASS=340.239937555207
FORMULA=N/A
SPLASH=splash10-0006-2519000000-cfa5cd2e06a7cefd1ac0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.50826	948.1
53.187	893.2
63.98587	1128.9
64.77429	859.2
77.57089	876.5
81.06995	1221.5
85.06469	1097.7
91.45459	1077.7
97.21374	1235.6
107.08534	1704.3
119.08511	2116.8
122.3293	1236.1
133.10062	1481.7
135.11728	1178.0
145.1011	1373.5
147.1165	2115.0
159.11713	1873.7
161.133	1787.1
171.11739	1847.0
185.13173	1355.4
189.16342	1330.6
192.54346	1192.9
199.14807	2350.7
203.30777	1322.1
213.1647	2029.8
231.13876	1195.5
281.22549	2144.5
305.22598	1622.3
322.24823	2240.8
323.23529	1770.7
341.24741	28022.9
342.25131	4232.2
349.10101	1141.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034Q
PEPMASS=341.247237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.032; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034Q
SCANS=1962
ADDUCT=[M+H]+
EXACTMASS=340.239937083713
FORMULA=N/A
SPLASH=splash10-0006-1926000000-5e67757d190a26886d24
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.77206	2050.7
79.05482	2516.8
79.41331	2047.4
81.07053	5613.3
90.63479	2084.3
91.05475	4292.0
93.07003	3636.7
95.08597	6874.1
102.99036	1953.9
105.07003	5202.8
106.56461	2171.5
107.08582	12098.0
109.1021	2909.8
115.09016	2595.1
119.08571	9101.0
121.10139	6505.5
131.08559	4329.4
133.10164	4900.9
135.117	5490.0
144.03761	2417.5
145.10155	4584.9
147.11685	6728.1
157.10146	3003.1
159.11714	9790.0
161.13199	4775.7
167.10698	2298.6
171.117	11363.0
173.13307	6372.0
175.14885	3730.8
185.13216	7961.3
187.14865	2914.6
195.08891	2253.0
195.11595	2783.5
199.14783	6907.0
207.1389	2479.7
213.12714	3404.0
213.16399	10929.7
245.15393	2578.9
259.16989	3624.4
281.22705	7048.0
305.22696	3458.4
323.23602	12275.1
341.24741	76989.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034R
PEPMASS=341.247223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.032; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034R
SCANS=1963
ADDUCT=[M+H]+
EXACTMASS=340.23992290039104
FORMULA=N/A
SPLASH=splash10-0006-2937000000-1713e8d5c15c56cbb755
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.7688	1193.8
54.14454	1208.7
56.38877	1264.1
66.04988	1581.1
68.63109	1428.0
71.39339	1547.1
79.05431	1791.1
81.07005	2023.2
92.85303	1641.6
93.06977	2385.5
95.08546	3380.5
105.06961	3996.6
107.08533	4497.7
119.08577	2931.7
121.1012	2333.6
130.52945	1301.7
131.08527	2600.9
133.10078	2962.3
135.11714	2276.1
145.10124	4933.3
147.11681	4378.5
157.10136	2559.3
158.90491	1472.9
159.11642	6737.0
161.1324	3822.0
171.11673	6021.8
173.13261	1789.3
183.11633	2143.6
185.13208	3890.4
197.13245	1872.4
199.14787	2977.4
213.12744	2980.2
213.16354	4291.8
216.40361	1616.8
231.13795	2636.0
233.15439	2199.5
239.17871	1894.5
254.20203	1684.3
279.21011	1457.5
281.22562	8389.8
305.22528	3200.9
323.23749	5811.3
341.1824	1728.8
341.2482	44295.3
341.28226	1630.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034S
PEPMASS=341.247264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0319; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034S
SCANS=1964
ADDUCT=[M+H]+
EXACTMASS=340.23996425380903
FORMULA=N/A
SPLASH=splash10-0006-1719000000-2bb5a1a2ab4d9c2a5e72
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.25262	1874.3
78.98856	2084.0
81.07056	7279.9
93.07045	3289.5
95.08607	7576.4
97.10141	2118.3
102.10989	2238.0
105.07008	3380.8
107.08602	7133.7
109.06464	2240.5
109.10173	8920.1
119.08595	5005.8
121.10165	5596.5
123.11706	3915.0
131.08563	3660.7
133.10136	7905.9
135.07996	2256.7
135.11702	5347.4
143.08543	4645.2
145.10133	7522.7
147.11659	6222.4
157.10158	2376.7
158.39407	2217.3
159.11732	10851.7
161.13243	7958.3
171.11678	7264.7
173.13306	6182.9
178.04842	2238.8
185.13281	5218.1
193.12218	2967.0
199.14786	6331.7
213.16406	5550.0
227.14258	2675.2
231.13847	3457.1
241.15862	2825.8
254.20438	3112.3
267.56979	2496.5
281.22693	9588.7
305.22665	5673.9
323.23547	10983.9
324.29019	21378.4
341.24783	97595.5
341.31207	18196.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034T
PEPMASS=341.247374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0318; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034T
SCANS=1965
ADDUCT=[M+H]+
EXACTMASS=340.240074008296
FORMULA=N/A
SPLASH=splash10-0537-2912000000-cce7e430ee5822e9d814
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.96746	866.1
67.05516	1584.8
69.07039	1282.1
79.05473	1270.4
81.07046	4393.5
83.08569	1041.7
84.08144	1093.1
91.05474	1838.5
93.07034	3512.1
95.04989	1260.1
95.08593	4760.2
95.90985	853.7
97.06567	1169.4
102.41896	920.4
105.07011	4380.1
107.08617	4134.1
109.06515	1522.2
109.10149	2749.3
114.05511	4479.3
117.07059	1082.1
119.08599	3919.5
121.10145	2397.8
131.08543	3046.1
133.10127	3708.2
135.11699	3217.9
141.91035	976.9
143.08611	1479.0
145.10121	5230.6
147.11682	3246.6
154.12271	1444.0
157.1012	2418.7
159.11691	4726.0
161.13263	2922.3
169.10115	1047.0
171.11678	2736.8
173.13268	3375.8
175.1483	1111.4
182.11691	5514.0
185.13286	3125.8
187.14908	1388.1
195.11763	998.1
197.13292	1614.4
199.14865	1849.1
203.02586	1057.0
211.1468	1305.1
213.16457	3744.7
219.69153	926.0
225.1644	1090.1
227.18102	1204.9
231.3279	1443.2
239.18098	1047.8
279.21109	1171.6
281.22751	3101.4
303.43469	959.1
305.22693	1612.4
323.23804	3092.2
341.24619	13544.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034U
PEPMASS=341.247223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.032; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034U
SCANS=1966
ADDUCT=[M+H]+
EXACTMASS=340.23992290039104
FORMULA=N/A
SPLASH=splash10-0230-3796000000-5ce6f8539fdd4e5445a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap XL
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.33501	4846.6
85.35283	10462.7
85.35968	13353.2
85.36249	12007.8
88.77917	9059.7
90.5117	5173.1
91.8241	7121.9
91.83357	19291.6
91.84116	16128.6
91.8586	13939.6
91.8643	17514.6
91.8713	15846.0
91.87725	8157.2
91.88428	9758.2
91.89232	8615.8
91.91638	12574.3
91.92191	12266.0
91.94115	5603.3
91.94756	13566.3
92.02623	5657.8
120.18787	17056.8
128.25102	7580.3
128.26476	9146.6
128.29338	11534.7
128.3022	13542.8
128.32608	5651.2
128.34535	8845.6
128.35513	7035.4
128.36606	5408.7
128.38622	7703.8
128.39664	9213.6
136.85876	5422.5
143.03429	15114.8
143.08449	5637.6
145.10132	12764.6
147.11736	7827.5
147.63768	5013.4
156.97983	7417.0
157.10121	6451.7
159.11664	24295.7
161.13132	9133.0
171.11667	28243.9
173.13115	9454.4
175.14742	7276.6
185.13211	24344.5
191.10832	6556.0
191.55751	4440.5
191.58212	10676.9
191.61815	8760.4
191.62997	10521.3
191.6478	17976.5
191.69247	10904.7
191.73288	9043.1
191.74409	8307.6
191.76903	13015.8
191.80402	9353.7
191.82266	10679.3
191.84558	4730.3
191.88046	8897.7
199.14755	48044.6
199.7511	8778.2
200.63351	18191.7
207.62888	7868.1
212.38705	4568.7
213.12682	51616.6
213.16336	54560.9
215.17358	7143.1
218.51053	4864.5
227.14232	9358.9
227.17894	19739.6
231.13811	29518.0
238.72121	5523.0
239.1787	6245.9
239.54596	12696.5
241.15628	8460.4
241.19432	9263.1
245.15312	16619.6
249.16333	10920.6
249.6687	5048.3
249.78711	5333.1
250.24593	5557.9
259.16962	22163.3
262.77399	9418.7
263.17847	7907.2
268.33719	6415.4
273.43845	8121.4
279.21014	49031.9
281.22592	121165.1
283.68292	28991.2
295.23987	11047.3
305.22592	79093.1
307.68295	8782.8
316.77814	6644.6
316.89313	5549.3
316.94574	7416.7
316.99722	6382.1
323.23657	197546.5
341.31848	8634.1
341.43417	38732.4
341.54111	6925.9
343.2153	10498.7
343.24612	5042.1
348.95999	6802.3
353.1998	5893.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034V
PEPMASS=341.247401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0318; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034V
SCANS=1967
ADDUCT=[M+H]+
EXACTMASS=340.240101106871
FORMULA=N/A
SPLASH=splash10-0006-0639000000-f8326313cadee0868a51
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07034	2030.5
93.06982	1498.7
95.08562	2483.2
105.06994	1427.6
107.08567	2613.5
109.10162	1301.3
117.06948	1237.2
119.08578	4307.1
121.10151	2315.2
124.07309	1033.3
133.10126	2667.5
135.11719	1221.8
136.213	1176.5
145.10147	1960.3
147.11702	1943.3
159.11717	4404.2
161.13347	2456.5
171.117	6104.8
173.13344	2615.5
175.14862	1504.1
185.13342	2060.0
199.14896	3759.5
213.12848	2535.6
213.16492	8908.3
231.13922	1982.9
259.17029	1386.9
281.22742	7452.3
305.22614	4542.8
323.2381	6108.8
324.24054	1594.5
341.24805	44879.7
342.25201	5897.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034W
PEPMASS=341.247316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0319; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034W
SCANS=1968
ADDUCT=[M+H]+
EXACTMASS=340.240015817144
FORMULA=N/A
SPLASH=splash10-0006-1869000000-503a5ed1eaa8db22736d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
73.07718	1878.2
79.05418	2373.1
81.07001	2940.2
83.08559	4012.1
93.06969	6991.0
95.08553	8307.7
98.00711	1838.8
105.0699	7973.7
107.08547	11514.3
119.08586	6862.9
119.33347	1731.5
121.10106	7561.8
125.79205	1795.6
133.1015	9989.6
135.11687	3272.1
143.08546	2336.1
145.10103	7849.7
147.11659	8255.1
153.7583	1830.0
156.57455	2185.7
159.11673	15184.2
161.13261	10229.3
167.10629	2799.5
167.69287	1786.7
168.22125	1632.5
171.11679	15848.5
173.1326	3666.1
175.1485	3087.2
179.1067	2293.2
184.13445	2148.2
185.13231	6656.8
186.92307	2307.3
187.14819	3172.6
193.12393	2105.1
197.13405	2664.9
199.14778	10132.9
201.16367	3008.8
204.93381	4088.8
213.12703	10056.3
213.16339	18515.4
215.14209	2501.3
221.15564	2534.5
222.94572	2026.7
227.17883	2930.5
231.13855	14026.5
233.15256	2703.6
245.15326	2811.5
247.16928	3949.7
258.94418	2644.5
259.16968	8472.0
276.95386	9918.4
279.21039	7048.2
281.22702	19145.5
294.96539	4239.0
305.22696	8304.2
323.23758	10120.8
333.88684	2166.7
341.24738	122975.4
342.2511	19061.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034X
PEPMASS=341.24731
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0319; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034X
SCANS=1969
ADDUCT=[M+H]+
EXACTMASS=340.24001006469
FORMULA=N/A
SPLASH=splash10-0006-2839000000-a8f03f0307ff4a061277
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.73048	823.1
53.78287	983.2
56.7331	992.4
59.56073	948.3
67.05447	2169.0
78.66795	1080.5
79.05479	1126.4
81.07008	2574.7
83.08517	1321.7
91.05412	1115.7
93.06994	4705.8
95.08553	5190.3
105.06971	2820.9
107.08533	6332.4
109.10135	1345.5
112.0245	1185.0
119.08511	1416.6
121.10126	1285.9
121.9526	1071.4
133.1008	5733.2
135.11691	4434.3
145.10094	6891.0
147.11673	7000.9
149.13228	1938.3
157.10086	2096.7
159.11667	7584.3
161.13228	7004.5
169.10146	1823.4
171.11665	9407.1
173.13222	2697.4
175.14816	1767.4
185.13287	2677.4
187.14825	2561.2
189.16359	1734.5
197.13274	1761.1
199.14737	6296.3
211.14798	1334.6
213.12685	5123.4
213.16356	8721.0
225.16418	1384.3
231.13792	5360.8
245.15396	1268.5
247.16652	1108.5
254.20142	4681.7
263.69165	1443.9
279.21085	2144.7
281.22583	8762.7
282.23126	1357.5
305.22525	4840.2
323.2359	5908.4
341.24731	77839.1
342.25006	9012.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034Y
PEPMASS=341.247372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0318; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034Y
SCANS=1970
ADDUCT=[M+H]+
EXACTMASS=340.24007223050404
FORMULA=N/A
SPLASH=splash10-0006-2809000000-6eaebe427293ad8a973d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.45972	1024.4
67.05434	1235.3
81.06995	1766.8
83.57464	1056.1
93.07013	2051.3
95.08557	2104.6
105.07001	2015.8
107.08499	1337.0
109.09947	1109.7
121.10083	1583.2
133.10036	1328.5
135.11716	1491.1
142.88522	1108.0
145.10118	4248.6
147.11696	6220.8
159.11708	5702.9
161.13216	2306.0
176.54652	1181.2
185.13206	1665.6
199.14798	1532.0
207.13994	1210.7
281.22641	1750.2
305.22668	1220.7
323.13293	1417.8
323.23615	2321.3
341.13928	1837.0
341.17639	1705.8
341.24698	23759.7
342.16931	1824.0
342.25043	2512.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000034Z
PEPMASS=341.24737
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0318; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000034Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000034Z
SCANS=1971
ADDUCT=[M+H]+
EXACTMASS=340.240070435371
FORMULA=N/A
SPLASH=splash10-0006-2629000000-235542fc64cdc024b2c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.61449	859.4
57.42817	870.2
62.04783	1017.0
63.18025	1003.7
69.95951	1158.9
79.26133	999.8
81.07005	2201.9
82.85086	1177.3
89.67502	974.6
105.07011	1352.8
105.53871	991.9
107.08576	1746.8
109.10139	1503.5
111.38077	1042.4
113.10873	1089.6
119.08526	1712.5
121.10159	1520.8
145.10179	3978.0
155.68309	1189.4
157.10147	1211.1
159.11699	1538.4
162.30635	1142.3
171.117	2387.7
173.1328	1690.9
185.13225	2050.3
185.24794	1130.9
187.39011	1282.3
197.13287	1405.2
200.58408	1225.3
213.12822	1177.8
213.16368	2061.0
231.138	1834.2
252.81612	1147.6
281.22455	1982.8
305.22644	1674.2
323.23648	1332.9
341.24689	31104.7
342.2515	5375.3
343.46658	1169.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000350
PEPMASS=341.247389
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0318; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000350
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000350
SCANS=1972
ADDUCT=[M+H]+
EXACTMASS=340.24008943764204
FORMULA=N/A
SPLASH=splash10-0006-0329000000-65accc0e9b677a132051
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
61.63313	1018.8
64.05219	1016.9
81.06986	1086.8
105.07006	1149.7
109.10125	1163.2
112.26482	1055.2
159.1167	2483.9
171.1165	1825.6
175.14871	1121.5
193.84053	1181.4
199.14824	1189.0
206.52281	1113.0
213.12743	1632.6
213.16422	1677.4
259.16879	1299.1
281.22635	1497.8
305.22549	1216.3
323.23523	1582.9
341.2471	21302.3
341.28415	1763.3
342.25116	2425.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000351
PEPMASS=341.247369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0318; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000351
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000351
SCANS=1973
ADDUCT=[M+H]+
EXACTMASS=340.240068868048
FORMULA=N/A
SPLASH=splash10-0006-1849000000-ae5e1ba2dfcb1626330c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05524	2316.2
81.07077	6103.4
91.05498	3239.3
93.0705	8681.7
95.08623	5062.0
96.39468	2416.3
105.07039	4782.4
107.08603	10089.0
109.10147	4025.5
115.21178	2290.9
116.07145	2709.9
119.08572	8722.7
121.10129	4643.3
128.88486	2321.3
131.08556	7089.4
133.1012	7650.5
135.1172	3877.8
142.73718	2370.4
143.08522	2557.9
145.10124	8246.9
147.11676	11292.8
157.10156	5918.5
159.11696	17345.5
161.13272	8421.7
161.65585	2052.5
169.10202	4300.1
171.11702	13880.4
173.13315	6816.8
175.14908	2854.7
179.10699	4712.3
185.13222	7815.7
187.14806	5368.0
193.12129	2363.1
197.1328	4487.3
199.14891	9588.4
211.14795	2819.1
213.12804	5318.4
213.16411	14810.0
225.16287	2819.3
227.14322	2379.5
227.17975	4136.6
231.13766	5222.2
233.15382	3163.5
239.17924	3250.5
245.15393	6708.4
247.16954	4547.7
254.20229	5039.2
259.16898	4095.9
267.12106	6470.4
267.17157	2776.0
278.06516	2211.6
279.2106	8628.9
281.22577	15880.4
299.19595	2602.8
300.1683	7835.2
305.22687	8785.7
308.12372	5404.5
323.14691	10096.5
323.23663	13330.4
341.15787	9301.0
341.24762	138475.2
352.93579	2232.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000352
PEPMASS=341.247325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0319; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000352
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000352
SCANS=1974
ADDUCT=[M+H]+
EXACTMASS=340.240024538214
FORMULA=N/A
SPLASH=splash10-0006-1749000000-53d2656e4db17a72630e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05469	2525.8
81.07054	7849.4
89.77518	2057.4
91.05473	4039.8
93.07036	7897.3
95.08595	8170.4
105.07029	7241.4
107.08594	8674.8
109.10128	6212.3
116.07095	2417.5
119.08581	6622.8
121.10117	5295.8
131.08524	5674.4
133.10129	10105.5
135.11696	2761.2
143.08527	2322.2
145.10106	10430.6
147.11707	7638.5
155.08568	4237.0
156.08919	3807.6
157.10141	3834.6
159.11736	13453.2
161.13223	5996.3
169.10153	4525.3
171.11743	14246.5
173.13232	6586.5
175.14795	2802.7
185.13284	9604.5
187.14745	3879.1
199.14833	7852.6
213.12814	4286.6
213.16367	11172.8
215.1792	2366.0
223.14737	2268.3
227.14319	2053.9
227.17818	3660.9
229.15799	2572.7
231.13805	7823.0
233.15463	3984.9
241.16055	2449.3
247.16878	4767.5
254.16249	3416.1
259.16882	2866.7
267.12115	4632.0
277.2179	2537.3
279.21112	6372.9
281.22531	19178.1
300.168	17183.9
301.27213	2606.1
305.22702	8565.0
308.12292	7001.9
323.14914	3496.9
323.23688	13107.0
341.15817	9759.2
341.24774	126466.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000353
PEPMASS=341.24736
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0318; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000353
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000353
SCANS=1975
ADDUCT=[M+H]+
EXACTMASS=340.240060223095
FORMULA=N/A
SPLASH=splash10-0006-1859000000-50a6a55bc56b41f35fc8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05506	3437.3
81.07072	3007.5
91.05471	2559.0
93.07046	5181.0
95.08589	4975.4
105.07003	4531.6
105.53403	2003.3
105.73473	2142.8
107.08598	11795.0
109.10136	4763.4
111.18121	2253.8
119.08563	5370.6
121.10178	5752.4
125.32437	2338.2
131.08565	3424.7
133.1013	6154.1
135.08002	2471.3
135.11681	4167.6
143.08551	2417.3
145.10138	6539.7
147.11658	10703.1
157.10132	6594.7
159.11662	11429.9
161.13228	8687.3
171.11681	16580.3
173.1326	8356.6
183.11603	2947.1
185.13269	7698.1
187.1476	4449.5
197.13289	6473.7
199.14851	6157.4
201.1638	3425.9
207.13939	2589.0
213.12764	8896.1
213.16391	12998.9
223.14697	3303.7
226.70227	2654.7
227.14272	3274.4
227.18037	3900.3
231.1386	9019.6
233.15306	4872.4
239.17928	3282.2
241.15828	2660.7
245.15361	3741.3
247.16948	5141.4
259.16989	6013.5
279.21057	5029.0
281.22592	19636.0
295.09555	2801.2
305.22562	8757.1
313.10873	4676.6
323.23752	15407.4
341.24765	131501.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000354
PEPMASS=341.247309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0319; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000354
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000354
SCANS=1976
ADDUCT=[M+H]+
EXACTMASS=340.24000937614403
FORMULA=N/A
SPLASH=splash10-0006-3914000000-dd32c3f724050b204992
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.02391	1704.0
53.03915	3918.4
55.05487	4697.1
57.07046	1819.6
65.03922	2451.5
67.05485	13979.2
68.68175	8125.2
69.07026	5091.0
70.06565	2414.7
74.02409	5260.3
77.0389	3675.9
79.05478	18114.3
81.07037	20304.2
83.08606	8297.3
84.08119	3872.7
85.06532	1704.1
91.05472	34918.2
92.05814	3199.8
93.07026	28687.7
94.07363	3479.6
95.04972	3877.9
95.08603	14110.6
97.05058	2470.6
98.72392	1621.1
103.05455	16555.5
105.03364	3728.8
105.06305	3141.4
105.07024	66903.5
106.07338	4658.6
107.0493	6112.6
107.08593	22867.5
109.10156	8315.8
117.07028	8614.6
118.06532	3139.0
119.08588	22406.6
120.0812	3247.4
121.05607	2402.8
121.06504	65890.9
121.10123	11662.6
122.06834	7298.3
122.10419	1941.8
123.52203	1639.5
129.0699	4637.3
130.06544	8388.5
130.07498	2285.7
131.08549	13170.8
131.51741	1682.0
133.10146	16790.9
134.10449	2130.1
135.08023	2949.1
135.11679	8209.9
143.08559	9589.0
144.04445	23354.3
144.08017	2342.1
145.04803	9314.9
145.10135	16794.0
146.05998	5684.3
146.105	2278.1
146.11702	2243.6
147.11699	12628.6
149.02391	2043.5
149.09557	1919.1
155.08495	2911.1
156.09308	3799.1
157.10182	9084.6
159.11696	23638.8
160.12019	3535.9
161.0948	2686.3
161.13283	10288.6
169.10071	6609.1
171.117	30779.6
172.1199	3092.0
173.13243	12002.0
175.14714	2997.4
179.10608	2139.1
183.11742	3743.5
185.13242	12550.8
187.07542	16813.6
187.14803	7435.5
188.07152	1803.2
189.16257	2808.2
193.12173	2082.6
195.11617	4482.1
195.13515	1580.6
197.1321	7165.4
199.14873	9803.3
200.15071	2734.0
201.16302	2625.0
213.1273	11778.5
213.16335	17754.4
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342.25079	45802.0
343.14163	2374.2
343.20898	2868.2
343.25186	2942.5
369.4769	1707.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000355
PEPMASS=341.247333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0319; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000355
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000355
SCANS=1977
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000356
PEPMASS=341.247312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0319; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000356
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000356
SCANS=1978
ADDUCT=[M+H]+
EXACTMASS=340.24001179000004
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000357
PEPMASS=341.247475
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0317; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000357
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000357
SCANS=1979
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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305.22723	1534.7
323.23639	4379.8
341.21146	1745.8
341.2482	21288.6
342.25406	1395.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000358
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0318; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000358
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000358
SCANS=1980
ADDUCT=[M+H]+
EXACTMASS=340.24011767839704
FORMULA=N/A
SPLASH=splash10-0006-1957000000-8d68fac62080dbb0c8fd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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123.08061	3016.0
123.11702	4693.2
131.08575	10786.4
133.10132	17260.6
134.573	2356.6
135.1171	6536.3
143.08549	8211.3
145.1012	17320.1
147.1172	19646.2
149.1331	5729.3
157.10118	13619.5
159.11676	38035.2
161.1324	19381.1
163.14825	4800.5
167.10721	3266.5
169.10159	4447.0
171.11694	37240.9
173.13283	20889.9
175.14818	7216.0
179.10783	4470.0
181.12282	3268.5
183.11728	4457.4
185.13278	25893.4
187.0761	2464.1
187.14905	13118.7
189.16423	3587.8
191.10735	3283.1
193.12285	6848.6
197.13295	15148.9
199.14821	24205.9
201.16417	4019.6
207.1377	6356.1
211.1487	5602.4
213.12772	23237.4
213.16385	35264.7
215.14458	5249.0
221.15462	2832.3
223.14801	3680.7
227.1434	4569.4
227.17957	11674.5
229.16016	4723.8
231.13788	22720.4
233.1539	13227.7
239.17978	5594.3
241.15884	6343.1
241.19725	3073.6
245.15393	11955.5
247.17	13077.5
249.16365	4214.0
253.19522	3087.9
254.20357	6126.8
259.17014	7802.9
275.15753	2820.0
279.21051	15516.4
281.22656	46321.7
285.18613	4518.1
305.22665	19598.6
323.23706	34834.5
341.24762	304805.6
341.2803	8644.4
343.99741	2417.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000359
PEPMASS=341.247496
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0317; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000359
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000359
SCANS=1981
ADDUCT=[M+H]+
EXACTMASS=340.240195857557
FORMULA=N/A
SPLASH=splash10-0006-1956000000-88481d4fd1b3ee915889
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.03666	2131.8
79.05468	4629.4
81.07027	9525.9
83.08605	2944.5
91.05436	4430.5
93.07021	11390.0
95.08584	10322.1
105.07034	14554.4
107.08575	16486.9
109.1015	7343.5
110.11251	2535.1
117.06973	2975.9
119.08553	13872.4
121.1013	10616.7
128.80357	2468.0
131.08537	4204.1
131.38101	2457.7
133.10109	12571.3
135.11639	7438.3
143.08533	4124.0
145.10123	14868.6
147.1169	13369.7
149.13255	4081.0
153.09094	3141.1
157.10126	5691.0
159.11713	27028.7
161.09772	2449.0
161.13249	14692.6
163.14809	2280.0
169.10092	5962.7
171.11653	29871.3
173.13274	14392.6
175.14711	4452.4
175.75555	2295.7
179.10588	3033.9
183.11595	3604.6
185.13206	14200.6
187.14816	10664.6
193.12202	5678.2
197.13287	12193.7
199.14803	25558.3
201.16328	3126.0
207.13777	3498.4
209.13185	3622.6
211.14836	4585.9
213.12813	11291.3
213.16368	25571.5
215.14214	3062.2
223.14812	5521.3
227.14249	2886.3
227.17935	4939.8
231.13721	17282.8
233.15388	9380.3
237.16458	2971.3
239.17964	3580.3
241.15843	3637.8
245.15343	6519.5
247.16945	9904.3
253.19695	2736.0
254.20306	7439.8
259.16806	9475.5
279.20993	11762.8
281.22589	32621.3
285.18527	3152.4
287.19955	5529.8
305.22754	13824.5
312.14078	4563.6
323.23669	20518.4
341.24728	206252.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035A
PEPMASS=341.247407
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0318; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035A
SCANS=1982
ADDUCT=[M+H]+
EXACTMASS=340.240106961781
FORMULA=N/A
SPLASH=splash10-0006-1839000000-60dc35e2d47207b6298a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.70058	2105.0
79.05504	3492.1
79.94882	1998.3
81.07061	5551.2
91.92272	2441.5
93.0707	5037.7
95.0858	3932.6
105.07071	9294.2
107.08632	8358.6
119.08613	6346.8
121.10168	4682.8
127.25037	2023.8
133.1015	6242.9
142.74614	2210.3
145.10175	7031.8
147.11719	4894.4
157.10124	3362.4
159.1176	11374.8
161.13316	9112.2
163.14828	2745.0
169.10138	2927.9
171.11697	14076.0
173.13336	6731.4
175.14908	2691.2
185.13324	7187.8
187.14883	6111.5
195.11757	2825.3
197.13306	5710.9
199.14911	8547.9
201.16449	4261.2
211.14867	3074.8
213.1283	7561.0
213.16412	15796.9
227.18016	2631.8
231.13831	7076.9
233.15453	3387.5
247.16985	2532.5
279.2114	5301.1
281.22577	15047.6
304.50281	3005.3
305.22806	6464.5
323.23749	13605.1
341.18707	4653.1
341.24847	110064.1
341.28693	12242.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035B
PEPMASS=341.247401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0318; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035B
SCANS=1983
ADDUCT=[M+H]+
EXACTMASS=340.240101404639
FORMULA=N/A
SPLASH=splash10-0006-2927000000-d70ef3a8e8288c2d9f30
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.58974	2097.4
79.05473	2145.3
81.07041	5379.5
81.26492	2457.7
86.32497	2090.8
91.0547	4307.1
93.07051	5215.0
95.08604	4965.8
103.72585	2122.5
105.07026	6985.3
107.08611	7058.0
108.11299	2201.3
109.10134	4303.5
114.34187	2331.2
119.08537	4974.6
121.10101	5381.2
131.08551	4270.2
133.10149	6466.0
135.11705	5583.7
145.1013	8418.9
147.11678	6647.1
159.11728	16161.8
161.13264	9886.0
167.10641	4481.9
171.11763	2684.5
173.13283	5512.8
179.10661	3527.6
181.12192	2457.1
183.11705	2113.3
185.13301	5949.3
199.1485	8412.0
213.16388	4855.4
233.15343	2810.9
236.1463	2403.8
251.17897	4204.1
259.16925	3174.1
279.20972	3395.1
281.22644	11894.1
288.44406	2370.8
304.84125	2526.1
305.22583	6942.0
315.79611	2644.5
323.23788	11855.4
327.45413	2454.5
341.24771	82286.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035C
PEPMASS=341.247473
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0317; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035C
SCANS=1984
ADDUCT=[M+H]+
EXACTMASS=340.24017273896004
FORMULA=N/A
SPLASH=splash10-052f-1934000000-db5c93068596ed8824bc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.54948	2099.8
79.05486	4579.0
81.07048	7969.9
91.05486	4331.1
93.07029	8860.1
95.08587	5330.1
99.08079	4524.5
105.07029	7934.9
107.04942	2410.1
107.08597	9707.0
109.10152	5458.8
116.28607	2323.9
119.08598	8315.4
121.10157	4833.7
123.0809	2273.9
131.08545	5394.6
133.10143	7066.3
135.08002	4360.7
135.11678	6542.4
137.26981	2233.7
139.07539	3298.6
143.08556	4133.4
145.10094	9977.6
147.08034	3637.6
147.11696	10995.4
149.09622	3008.2
149.13297	2598.2
153.09055	3418.1
157.10139	3482.1
159.1167	17143.0
161.0961	4261.9
161.13301	10825.7
163.07523	3156.5
167.1068	2565.1
170.14256	2353.0
171.11665	3889.7
173.1324	8426.7
174.85655	2315.5
175.14828	4425.0
179.10695	5013.3
185.1322	6614.8
187.14897	2707.1
191.14247	3258.1
193.12183	2185.2
199.14809	9092.4
201.1628	3132.8
207.09984	3849.4
213.1644	6687.6
224.57362	2573.9
225.16348	2598.4
227.17899	2608.3
241.15877	3318.7
241.19498	3369.7
245.15353	2524.1
254.20425	2662.0
259.16977	9078.5
263.16168	2969.2
277.17758	3011.8
278.26627	2435.2
281.17508	3779.0
281.22595	10711.6
287.16592	5471.6
287.1987	5470.3
295.24255	2601.7
305.1759	10835.2
305.22586	4033.6
323.18555	6639.0
323.23724	8581.9
330.29947	2479.5
341.24731	72659.4
347.03409	2873.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035D
PEPMASS=341.24741
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0318; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035D
SCANS=1985
ADDUCT=[M+H]+
EXACTMASS=340.24010970107804
FORMULA=N/A
SPLASH=splash10-0006-1938000000-8fbb6cc301452848d1ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05469	3043.5
81.07056	9143.0
89.89944	2299.6
93.07042	7005.3
95.08591	10038.0
98.82311	2177.9
99.39922	2316.9
105.07021	7683.6
107.0858	12120.1
108.47941	2329.4
109.10128	4864.6
119.08566	9035.5
121.10139	5576.4
123.02911	2358.0
123.08096	2810.2
126.14571	2472.6
131.08574	4798.6
133.10146	8046.2
135.08017	3102.2
135.1171	5356.7
145.10097	7531.6
147.11681	9321.7
149.1324	2762.5
155.08548	2875.2
157.10147	3810.0
159.11731	15492.4
161.09558	2720.4
161.13332	6189.8
162.37343	2290.6
171.1169	15893.6
173.13281	9951.7
185.13254	10154.0
187.14778	5063.7
189.16412	2421.7
197.13351	3158.1
199.14783	8963.5
199.90735	2383.8
211.14932	5079.6
213.12785	9008.6
213.16296	11502.3
229.15971	2453.5
231.13815	7212.0
233.15286	3464.0
245.15372	7714.6
247.16978	4864.3
259.16922	2807.1
279.21011	7074.8
281.2269	15338.5
287.19736	2648.5
305.2262	7392.2
323.23911	13752.0
341.05289	4362.3
341.24768	136724.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035E
PEPMASS=341.247406
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0318; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035E
SCANS=1986
ADDUCT=[M+H]+
EXACTMASS=340.240106005859
FORMULA=N/A
SPLASH=splash10-0089-5987000000-f9b61f4041e42a5dacc3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap XL
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.39114	5757.2
81.84396	4560.5
85.33795	7842.9
85.34525	6856.2
85.35127	22409.8
86.45386	5488.6
86.78513	5114.3
88.70893	10878.5
92.53831	7412.3
92.5613	10168.7
92.5705	15453.6
92.58447	12764.3
92.58965	11707.1
92.59575	14890.1
92.61006	6042.1
92.61452	17749.4
92.6264	9905.9
92.64206	8842.8
92.65136	8843.7
92.66218	11794.9
92.67239	11105.2
92.67673	7389.4
92.68806	7493.0
92.71348	9470.5
92.7239	5628.8
100.75307	4585.7
102.03089	5006.8
105.06903	6251.6
115.40141	5272.7
120.1815	5923.0
120.19054	14071.1
128.59306	5300.3
129.27016	5133.8
129.28011	9048.1
129.30388	4163.9
129.31485	11675.2
129.32831	7641.0
129.34625	10310.4
129.35623	10514.7
129.37994	8408.9
129.40752	8817.3
129.42279	7893.7
143.03636	16688.8
159.11641	18262.7
171.11682	17057.5
173.13194	8379.3
178.78763	5006.4
185.13191	17286.1
191.77173	15813.6
192.56172	6316.7
193.10005	9976.0
193.11554	9663.0
193.13814	7623.6
193.15717	8937.1
193.18842	9796.7
193.21747	10544.6
193.23558	12981.9
193.28017	13690.2
193.31548	7089.8
193.32652	7715.9
193.35703	14047.2
193.43744	6828.7
195.11748	7526.2
199.14754	23527.1
199.59576	9094.8
200.46106	18723.4
207.56206	8743.3
213.12692	29623.8
213.16351	35501.4
223.1488	7569.2
223.2386	5689.7
227.14394	6595.7
227.1792	9089.7
231.13751	23689.9
239.54755	16019.0
245.15382	14225.9
249.16338	6040.8
259.16803	10713.5
262.6973	8402.1
278.40738	5717.7
279.21069	32566.4
281.2261	89138.8
283.39252	5978.3
283.5856	6492.0
283.68243	30240.0
295.24292	9018.7
305.22574	55320.2
307.68677	7874.6
319.22644	5493.6
319.33755	6984.3
319.3923	7279.0
319.43521	5512.2
319.45624	4643.6
319.51935	6650.3
323.23663	120973.4
341.06998	5380.0
341.35492	7596.3
341.40408	45083.4
341.45773	7565.8
341.51736	7037.0
343.11261	12083.7
353.21085	7109.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035F
PEPMASS=341.247408
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0318; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035F
SCANS=1987
ADDUCT=[M+H]+
EXACTMASS=340.24010829314904
FORMULA=N/A
SPLASH=splash10-0006-2329000000-cd1355ec20013269e0d0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
49.50238	0.0
49.50271	0.0
49.50304	0.0
53.9231	0.0
53.92347	0.0
53.92385	0.0
53.92535	884.4
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56.7869	864.9
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61.78447	0.0
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61.7854	0.0
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61.78951	0.0
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64.65427	0.0
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64.65526	0.0
64.65723	928.4
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66.28871	0.0
66.29076	1053.4
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68.18414	991.7
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75.01521	1004.3
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171.11682	1256.3
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171.12962	0.0
182.03348	0.0
182.0358	0.0
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182.04745	1139.7
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281.22748	2033.5
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305.20496	0.0
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323.19415	0.0
323.19965	0.0
323.20517	0.0
323.23273	2390.4
323.26001	0.0
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323.27106	0.0
341.19553	0.0
341.20151	0.0
341.20749	0.0
341.24933	26812.0
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342.20868	0.0
342.21466	0.0
342.22067	0.0
342.2507	4787.4
342.28073	0.0
342.28674	0.0
342.29276	0.0
368.67859	0.0
368.6853	0.0
368.69202	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035G
PEPMASS=341.247484
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0317; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035G
SCANS=1988
ADDUCT=[M+H]+
EXACTMASS=340.24018356801304
FORMULA=N/A
SPLASH=splash10-0006-0639000000-ba60ca6380ed9988b1dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
62.88605	1095.1
81.06989	2515.8
93.06994	1669.6
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105.06982	4876.7
107.08561	1796.3
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119.08554	1849.4
120.83372	1002.0
121.10152	2007.9
131.08589	1603.1
132.14345	1100.5
133.10135	2217.2
134.77406	1144.0
135.11627	1066.8
145.10188	1840.0
147.11647	2483.3
159.11697	7389.5
161.13272	5709.5
171.11699	7310.5
173.13268	2003.0
174.27216	1024.3
179.10648	1178.4
185.13268	5118.3
199.14841	2408.0
210.83405	1103.6
213.12794	5525.4
213.16371	5522.8
226.33551	1111.1
231.13797	4380.1
254.20222	1153.5
259.17014	2024.2
263.17755	1565.7
279.20969	1770.8
281.22598	6789.6
282.23254	1232.2
305.22562	2721.8
323.23682	5544.1
341.24771	59664.2
342.25082	7524.5
350.1813	1196.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035H
PEPMASS=341.247403
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0318; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035H
SCANS=1989
ADDUCT=[M+H]+
EXACTMASS=340.240103081277
FORMULA=N/A
SPLASH=splash10-0006-2419000000-b76c00806b169b40f71c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
58.24836	840.7
69.61372	1027.5
72.87331	978.9
78.10901	1117.8
81.06982	1049.5
88.03966	1099.7
95.0858	1132.1
113.8299	1172.5
120.25799	1048.3
127.67104	1206.0
135.81068	1180.7
139.03925	956.8
149.13184	1071.0
150.96068	1132.7
171.11722	4061.6
175.69685	1281.0
182.32343	1021.0
213.16328	1872.8
281.2265	1673.9
305.22662	1363.3
323.23706	2508.5
341.24759	24489.5
342.24936	1342.0
347.84354	1092.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035I
PEPMASS=341.247498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0317; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035I
SCANS=1990
ADDUCT=[M+H]+
EXACTMASS=340.240197558594
FORMULA=N/A
SPLASH=splash10-000y-2973000000-b4122d62431b34e861d7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
38.96355	8.1
40.96172	225.4
55.0537	192.3
57.03412	141.2
57.06947	125.5
67.0541	746.0
67.08519	8.0
69.03314	105.0
69.06925	194.7
69.09946	9.0
81.03049	49.8
81.07012	1111.0
81.10536	18.2
83.04929	128.3
83.08534	508.2
83.12222	13.0
85.06483	134.2
86.09484	110.9
89.01999	40.0
89.1902	38.4
91.05378	210.3
93.06945	517.5
95.08516	128.0
97.06287	304.1
99.03599	84.4
105.06968	579.8
105.12561	5.0
105.45747	19.0
105.5682	31.8
107.08635	641.6
109.06265	41.7
109.10211	242.7
110.10501	179.2
110.19883	56.1
111.04353	71.1
115.0403	137.1
117.06519	108.9
119.08628	493.6
119.30492	22.2
120.81024	71.8
121.10018	177.1
121.37614	9.2
123.08003	87.1
123.11591	143.8
125.09438	132.4
126.12416	204.0
129.05405	57.8
129.06873	148.3
130.07402	66.2
131.0484	96.0
131.08636	342.6
132.09001	94.2
133.06389	58.9
133.1008	1090.7
133.52776	7.0
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137.09727	399.4
137.12625	104.5
138.0351	118.2
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139.11166	152.4
141.00127	211.5
141.04761	8.2
141.07025	97.1
143.08485	373.1
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145.02954	70.9
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145.41753	41.1
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147.1174	1310.5
147.17276	28.1
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149.09579	132.3
149.13116	391.5
150.00845	102.2
151.07602	138.5
151.14481	68.0
153.09335	88.0
155.01196	39.1
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157.06691	59.4
157.10045	262.6
158.05319	62.0
158.10294	63.1
159.08218	128.0
159.11557	805.1
159.16925	8.1
160.11444	17.4
161.09303	95.5
161.13039	845.4
161.17224	33.6
161.1897	13.5
162.13879	123.2
162.95091	75.0
163.10989	117.1
163.14792	22.8
164.02278	34.3
165.11061	81.5
167.07187	182.0
168.96738	27.4
169.10173	96.8
171.08157	76.4
171.11639	727.4
171.39108	48.0
171.91107	64.8
173.09734	57.2
173.13103	336.5
173.30365	23.1
174.06844	114.8
175.0766	107.0
175.14508	210.5
175.37454	62.6
177.08682	106.3
177.1568	55.6
179.01756	11.3
179.09685	67.4
181.10446	111.9
183.11783	30.2
183.27435	17.9
184.12637	66.1
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185.13268	493.2
185.34019	31.6
187.0443	41.8
187.07323	130.6
187.1102	52.5
187.14859	225.5
189.12524	163.0
189.15732	62.3
191.17659	71.6
193.09599	50.7
193.1265	150.8
194.03223	46.4
194.10289	85.0
195.06537	42.0
195.1156	253.2
195.51335	47.2
196.4041	54.8
197.09605	168.2
197.13184	167.5
199.10883	190.8
199.14565	990.0
199.22052	6.0
201.12614	172.0
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201.3911	28.4
202.13127	267.0
202.1888	20.1
203.142	120.0
203.80827	23.7
205.1152	23.6
205.15503	67.1
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207.13133	12.0
208.11847	39.2
209.12877	351.7
210.04434	29.1
211.10916	236.4
211.14679	371.6
211.22502	11.0
211.30116	20.0
211.86772	19.6
213.12531	764.6
213.16432	750.3
214.1165	29.6
214.15868	253.2
214.44691	13.0
215.10477	94.1
215.13765	161.0
215.17513	226.9
215.2336	7.2
217.19563	43.1
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221.14989	299.0
221.19054	238.8
221.52589	23.5
224.03339	67.3
225.02461	22.2
225.15889	76.4
225.51996	13.1
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226.90639	164.3
227.04306	5.1
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227.181	306.5
227.27971	21.8
228.17979	56.3
231.14032	960.5
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235.15305	53.9
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238.24985	98.7
239.02943	94.5
239.1736	182.1
241.15111	27.5
241.194	70.3
245.15018	600.1
246.02628	48.2
246.19435	84.3
247.16708	532.0
249.16394	201.2
251.17792	230.4
253.05081	21.2
253.19678	148.2
254.2012	222.5
255.04643	74.5
256.18011	43.6
257.15335	175.1
257.20081	9.1
257.79791	55.5
259.16983	237.9
259.74387	26.0
260.83002	42.9
261.18115	99.0
263.17416	111.0
263.9631	82.3
264.21298	22.0
266.12912	95.1
266.20145	65.2
267.13519	90.4
269.19211	94.9
270.0874	51.4
271.15988	34.2
273.18259	184.4
275.17819	79.3
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277.1918	147.5
277.21674	158.6
277.9097	63.9
279.16644	18.1
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279.84076	24.0
280.21518	39.2
281.07047	14.9
281.2254	1301.6
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281.42538	7.0
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281.98013	17.0
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282.35959	34.1
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285.18158	69.2
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287.20169	50.3
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295.16962	28.1
295.19974	200.9
295.24753	57.3
296.24011	95.8
297.11942	44.6
299.19577	25.8
300.1098	85.5
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305.17993	54.3
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305.28699	13.0
306.22806	155.3
323.07263	79.5
323.20639	332.0
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323.30023	51.2
325.20972	73.7
340.14157	56.8
340.35175	122.2
341.04099	191.9
341.06244	184.0
341.10226	54.0
341.13516	13.2
341.1723	93.2
341.21246	544.5
341.24704	5116.4
341.36047	172.0
341.59778	9.3
341.71262	20.3
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342.17014	36.2
342.24911	112.8
342.36862	26.2
342.63251	42.0
342.80707	10.1
343.36673	24.1
514.59906	73.0
640.04883	47.7
781.72913	6.4
801.65527	33.2
804.35822	19.2
1139.92383	9.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035J
PEPMASS=341.247549
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0317; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035J
SCANS=1991
ADDUCT=[M+H]+
EXACTMASS=340.24024925145
FORMULA=N/A
SPLASH=splash10-0006-2958000000-66d74cf86637adb33290
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0548	4068.2
81.07037	10925.8
82.49475	2227.2
83.08602	2853.9
90.08843	2750.1
91.0546	4858.4
91.92165	2663.7
93.0705	10142.1
95.08578	12361.5
99.08123	2356.4
104.59656	2076.7
105.07005	11151.4
107.08607	15446.2
109.10136	5035.7
119.08551	9484.9
121.10126	4936.8
123.11707	2442.2
131.08586	4151.4
133.10139	12460.2
135.11693	6030.7
140.41371	2634.0
143.0851	3659.1
145.10135	5926.7
147.11688	16075.5
157.10211	5335.3
159.11691	20424.5
161.13277	8839.9
167.10648	2830.7
169.10074	5321.8
171.11678	23398.2
173.13281	9788.7
175.14775	2502.0
176.01637	2371.0
179.106	4136.5
184.13766	2728.3
185.1321	11207.6
187.14842	6848.3
193.12207	2938.0
195.11694	2993.7
197.13252	6058.8
199.14838	12257.8
201.16409	5002.9
207.13765	2761.7
211.14893	4651.9
213.12776	8942.5
213.16373	22652.4
215.14256	3152.6
225.16232	4397.6
227.14256	3913.5
227.17972	3757.7
231.1384	13966.2
233.15361	6249.3
239.17967	4018.9
245.15323	7018.6
247.16943	8995.8
251.27065	2274.8
254.2037	3232.3
259.16827	5824.2
279.21063	10130.5
281.22617	24599.9
287.20139	2757.8
295.24167	2736.5
305.22586	10299.3
323.23785	15040.9
341.24756	181287.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035K
PEPMASS=341.247519
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0317; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035K
SCANS=1992
ADDUCT=[M+H]+
EXACTMASS=340.24021932696104
FORMULA=N/A
SPLASH=splash10-0006-2918000000-8310bb999cfa64ce22f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
72.49022	989.3
81.06998	2164.2
86.25806	1031.0
87.18411	973.0
93.07005	1006.0
95.08552	1661.6
103.62582	1037.8
112.65291	995.7
121.1012	1400.5
131.08517	1566.1
133.10094	2253.4
135.11713	1281.6
145.10126	2372.9
147.11661	4876.8
149.13301	1160.3
157.1011	1408.2
159.11671	5055.6
161.13269	1655.5
162.65273	1089.0
171.11716	1055.9
173.13179	1602.1
177.09082	1058.8
185.13307	1573.2
195.63287	1098.6
200.17043	1126.5
213.16435	1567.1
281.22595	2665.3
305.22623	1226.7
309.76129	1414.4
323.2359	2297.2
341.2475	22713.7
342.25024	4554.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035L
PEPMASS=341.24759
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0316; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035L
SCANS=1993
ADDUCT=[M+H]+
EXACTMASS=340.240289653881
FORMULA=N/A
SPLASH=splash10-0006-0529000000-8f37bb70c9aba4ccffc5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
61.15561	1023.5
81.06992	1561.4
83.08554	1162.1
93.06975	1131.3
105.0699	1610.6
107.08566	2297.1
109.10113	1276.5
119.08552	1313.2
131.22517	1107.1
143.08571	1397.1
145.10139	1910.9
145.96034	1268.7
147.11703	4288.4
153.76836	1124.0
157.10121	1247.1
159.11707	4742.0
171.11633	4839.2
185.13376	1185.8
199.14697	1344.4
213.12717	1226.8
213.16408	5187.7
225.35146	1160.0
281.22659	4466.3
305.22614	2295.7
323.23788	5290.7
341.24728	38028.8
342.25049	4488.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035M
PEPMASS=341.247511
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0317; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035M
SCANS=1994
ADDUCT=[M+H]+
EXACTMASS=340.240210898173
FORMULA=N/A
SPLASH=splash10-0006-4519000000-3b95a96ddadf4c1d1eab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.15152	997.5
57.45056	765.2
67.05454	1344.5
69.07023	966.1
69.32166	946.3
74.80315	952.9
75.72209	847.3
80.41652	878.5
81.06994	1718.6
83.0853	1021.5
83.22877	1170.8
85.51434	969.4
90.43941	1056.0
91.9267	1207.2
92.34153	1027.5
93.06987	1822.4
95.0855	1473.9
104.40367	1060.7
105.06984	1676.7
107.08543	2127.6
115.83414	1040.2
133.10066	1440.3
135.11722	1435.3
145.101	2747.3
147.11649	1524.1
159.11646	2130.1
171.1167	4101.8
185.13235	1434.4
187.1494	1387.1
199.14822	1428.0
213.1644	1797.3
248.2235	1169.0
281.22668	1978.4
290.11636	1117.1
291.94653	1091.3
296.48007	1001.2
305.2276	1382.7
323.23602	2491.8
332.51083	1249.7
341.24686	28119.6
341.28424	1955.9
342.25143	4073.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035N
PEPMASS=341.247502
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0317; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035N
SCANS=1995
ADDUCT=[M+H]+
EXACTMASS=340.240202455774
FORMULA=N/A
SPLASH=splash10-0006-0829000000-eb445e0d0654a317acf8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
87.39342	2084.6
94.34177	2155.0
105.06952	2726.3
107.08581	3928.9
119.08556	4788.7
121.10142	3913.1
135.11633	2454.0
145.10117	2643.3
147.11707	3120.6
157.36546	2332.5
159.11685	3998.4
161.1326	3603.8
171.11739	6514.5
173.13252	4662.3
175.07523	2724.7
185.13268	2674.7
187.14874	2502.3
197.13318	2433.0
199.14783	4492.6
213.1638	4977.6
231.13875	4753.6
245.15427	2259.2
281.22562	8031.7
305.22705	4993.9
323.23672	7549.5
341.18597	3568.8
341.24786	46173.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035O
PEPMASS=341.247578
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0316; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035O
SCANS=1996
ADDUCT=[M+H]+
EXACTMASS=340.24027814411403
FORMULA=N/A
SPLASH=splash10-0006-1957000000-4146b4a86b59ac93506f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05476	3762.8
81.07052	11440.9
83.08656	2721.4
91.05487	5132.0
93.07045	14545.3
95.08613	9569.1
105.07059	11585.3
107.08595	25686.5
109.10188	6833.4
117.07034	5175.1
119.08597	14746.6
121.10155	8845.5
131.08572	8395.4
133.10123	17432.7
135.11707	7059.9
143.08563	3701.8
145.10114	10828.6
147.1171	16318.2
149.13278	2737.1
157.10211	6693.5
159.11696	25667.9
161.1329	16506.8
167.10696	3342.5
169.101	2654.7
171.11699	36358.0
173.13229	15514.1
175.14749	4039.4
179.10649	5306.3
185.1322	14823.0
187.1476	10950.6
189.16435	3055.1
193.12303	2558.1
197.13338	8607.3
199.14857	22447.7
201.16418	3083.2
207.13777	3282.3
211.14833	4142.3
213.12767	12628.8
213.16377	32756.4
215.14392	7476.2
215.1794	2652.5
223.14909	5413.6
227.14296	2871.9
227.17911	3385.2
229.15903	3242.4
231.13765	16166.9
233.15468	9985.3
239.17966	4150.6
241.15901	4443.6
241.19601	3011.1
245.15376	6058.6
247.16985	10233.7
254.20331	6633.4
259.16998	7055.3
263.17972	2554.9
267.17493	2383.4
273.18469	4385.7
279.2113	10373.7
281.19485	4049.2
281.22665	34324.2
305.22598	14888.9
323.23621	24505.2
341.24786	232906.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035P
PEPMASS=341.247517
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0317; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035P
SCANS=1997
ADDUCT=[M+H]+
EXACTMASS=340.240216514126
FORMULA=N/A
SPLASH=splash10-0006-2509000000-438cb5d0ddd84087933d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
62.2799	905.7
64.23519	1092.1
67.66656	952.8
68.79325	913.2
72.08951	1022.3
76.28633	1069.9
76.62629	1052.4
81.0704	1769.8
88.16599	1062.2
121.1012	1461.2
133.10188	1452.3
135.11655	1431.6
147.11694	2622.3
159.11725	1960.0
161.13272	2063.7
171.11757	1698.0
173.13228	1428.6
185.1331	1374.5
193.96208	1145.2
197.13365	1357.4
199.14848	1686.7
281.22662	2664.7
305.22482	1122.6
307.61493	1253.7
315.89685	1088.4
323.23636	1482.4
325.96252	1198.6
341.24701	19049.9
342.25	5069.4
359.15594	1232.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035Q
PEPMASS=341.24757
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0316; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035Q
SCANS=1998
ADDUCT=[M+H]+
EXACTMASS=340.24027002034103
FORMULA=N/A
SPLASH=splash10-0006-2509000000-a00cb0236acb1ca25e26
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
49.50242	0.0
49.50275	0.0
49.50309	0.0
55.41717	0.0
55.41756	0.0
55.41795	0.0
55.41952	891.7
55.42108	0.0
55.42147	0.0
55.42186	0.0
55.46024	0.0
55.46063	0.0
55.46102	0.0
55.46259	901.3
55.46415	0.0
55.46454	0.0
55.46493	0.0
56.31101	0.0
56.31141	0.0
56.31181	0.0
56.31342	804.0
56.31497	0.0
56.31537	0.0
56.31577	0.0
60.69859	0.0
60.69904	0.0
60.69949	0.0
60.70128	888.3
60.70307	0.0
60.70352	0.0
60.70397	0.0
61.11428	0.0
61.11473	0.0
61.11519	0.0
61.117	933.2
61.11874	0.0
61.11919	0.0
61.11964	0.0
68.01791	0.0
68.01844	0.0
68.01897	0.0
68.0211	960.0
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68.02373	0.0
68.02425	0.0
71.08251	0.0
71.08308	0.0
71.08365	0.0
71.08592	913.6
71.08814	0.0
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75.78223	0.0
75.78285	0.0
75.78348	0.0
75.78661	1137.0
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75.78957	0.0
75.79019	0.0
95.07931	0.0
95.08019	0.0
95.08107	0.0
95.08546	1373.1
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95.09081	0.0
105.06348	0.0
105.06451	0.0
105.06553	0.0
105.06962	1435.2
105.07471	0.0
105.07573	0.0
105.07675	0.0
106.60321	0.0
106.60426	0.0
106.6053	0.0
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106.61365	0.0
106.61469	0.0
106.61574	0.0
107.07877	0.0
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107.08088	0.0
107.08508	1515.0
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145.09065	0.0
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145.09396	0.0
145.1006	1571.5
145.10902	0.0
145.11069	0.0
145.11234	0.0
159.10306	0.0
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159.10687	0.0
159.11638	2562.9
159.12781	0.0
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159.13161	0.0
161.11884	0.0
161.12077	0.0
161.12271	0.0
161.13242	1975.8
161.14214	0.0
161.14407	0.0
161.14601	0.0
167.76779	0.0
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167.77193	0.0
167.78017	1126.6
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171.10216	0.0
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171.11702	4411.3
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173.1218	0.0
173.12396	0.0
173.13261	1296.1
173.14127	0.0
173.14343	0.0
173.1456	0.0
199.13187	0.0
199.13452	0.0
199.13719	0.0
199.14786	1495.5
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281.19647	0.0
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281.20541	0.0
281.22778	2081.0
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281.25458	0.0
301.05545	0.0
301.06042	0.0
301.06537	0.0
301.08521	1165.9
301.10501	0.0
301.10995	0.0
301.11493	0.0
305.19519	0.0
305.20026	0.0
305.20529	0.0
305.22552	1313.3
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305.25113	0.0
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323.20004	0.0
323.20554	0.0
323.21106	0.0
323.23862	1528.5
323.26007	0.0
323.26559	0.0
323.27109	0.0
341.19559	0.0
341.20157	0.0
341.20755	0.0
341.24942	23272.3
341.28622	0.0
341.29221	0.0
341.29819	0.0
342.20908	0.0
342.21506	0.0
342.22107	0.0
342.2511	4103.6
342.28113	0.0
342.28714	0.0
342.29315	0.0
368.67902	0.0
368.68573	0.0
368.69244	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035R
PEPMASS=341.247513
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0317; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035R
SCANS=1999
ADDUCT=[M+H]+
EXACTMASS=340.240213164733
FORMULA=N/A
SPLASH=splash10-0006-1529000000-a8b6cbea63ec1c3cef82
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.11966	919.0
62.42938	1076.2
81.07024	1385.5
89.91638	1112.4
93.06991	1522.2
105.06963	1793.2
107.08562	4487.9
131.08493	1334.7
145.10089	1637.5
157.10098	2341.5
159.11671	4298.4
161.13327	2196.1
171.11754	5212.2
185.13187	4496.4
199.1481	4471.0
213.12709	1985.1
213.16461	5369.0
231.13805	2378.8
246.29543	1060.6
281.22614	5409.4
305.2261	2171.6
323.23654	1466.4
341.17746	1698.1
341.24762	41676.7
342.25168	6633.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035S
PEPMASS=341.247528
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0317; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035S
SCANS=2000
ADDUCT=[M+H]+
EXACTMASS=340.240228076172
FORMULA=N/A
SPLASH=splash10-0006-3947000000-122e68473740bb808d09
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
64.5441	1151.6
81.07011	1703.2
81.80108	974.4
82.09007	1024.8
87.64015	1240.3
93.07021	1978.2
95.08578	3277.8
97.06474	1198.9
105.06998	2111.6
107.08549	1985.5
119.08561	1591.9
123.11672	1178.5
131.08583	1087.8
133.10074	1580.9
135.11679	1175.5
143.08632	1445.9
145.10132	3287.7
147.11661	1527.4
155.35431	1047.6
159.11719	3671.2
161.13214	2176.1
171.117	4396.8
173.13196	2482.0
187.14801	1113.3
199.1489	2535.6
199.4632	1162.4
211.14734	1226.3
213.12802	1384.3
213.16319	3855.1
231.13835	1821.6
254.20169	1657.0
271.54553	1420.7
281.22714	4336.8
292.65305	1180.5
305.22919	1779.2
323.23648	2239.2
325.54849	1324.0
341.21417	1675.6
341.24911	23451.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035T
PEPMASS=341.247577
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0316; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035T
SCANS=2001
ADDUCT=[M+H]+
EXACTMASS=340.240276840364
FORMULA=N/A
SPLASH=splash10-0006-3934000000-c38a8a6f3ad1aba21e48
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
66.49252	1025.9
67.05453	3929.9
69.0338	1743.6
69.07027	3487.1
71.04935	1301.1
79.05437	3401.5
81.07018	6902.2
83.00902	981.9
83.04946	1850.4
83.08561	3416.3
83.83155	1145.7
85.06519	1394.7
85.33992	1217.9
91.05423	2463.5
93.06975	7671.2
95.08552	7362.2
95.2494	1346.4
95.67986	1254.2
97.06472	3674.0
97.10133	2154.5
99.0441	1776.2
99.08045	2222.2
105.06993	8098.1
107.08529	7702.7
109.0648	2897.1
109.10136	7091.5
111.08057	1321.1
117.10452	1484.0
119.08549	7087.1
121.10098	6493.7
123.08044	2558.1
123.11733	1605.0
125.05954	4043.0
125.09599	2232.2
131.08566	4034.4
133.10104	6128.6
135.07986	1755.2
135.11687	7496.3
143.08572	2731.0
145.10117	6607.1
147.11696	6236.3
149.09633	1694.3
149.13228	2524.9
151.07626	1281.6
151.1114	1440.9
153.09045	2477.8
157.10153	2543.1
159.11668	4910.9
160.96349	1349.3
161.09578	2086.9
161.13277	5020.4
163.11171	2026.5
167.10686	1584.5
169.10133	1762.5
171.11646	7941.8
173.13258	4659.8
175.14832	2855.6
179.1066	1969.1
185.13239	6725.6
187.14838	4578.9
189.16367	1816.9
193.12149	1418.9
197.13281	3211.7
199.14812	5377.2
201.16382	4743.0
213.16426	8524.1
215.14285	1577.9
225.16501	2293.5
227.17853	1983.6
231.13799	2937.3
233.15321	2420.6
245.15353	2279.4
247.17021	1796.2
254.20337	1968.1
259.16925	3310.0
277.18472	1216.1
281.22598	8833.5
285.1846	1459.5
295.242	8290.3
305.17545	1898.6
305.22595	3966.5
323.18381	1476.2
323.23697	9191.1
341.13892	1886.3
341.24802	64001.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035U
PEPMASS=341.2477
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035U
SCANS=2002
ADDUCT=[M+H]+
EXACTMASS=340.240399651563
FORMULA=N/A
SPLASH=splash10-0006-2965000000-1de74ff7f9c222b1a12c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
58.1944	771.3
67.05499	2138.5
68.99764	2623.0
79.05437	1401.5
81.07037	3981.3
83.08618	1837.4
91.05494	2058.6
93.07026	5700.0
95.08617	4802.7
105.07011	6304.9
107.08565	5693.6
109.10149	3063.5
119.08588	5008.7
121.10133	4480.1
131.08563	4201.6
133.10121	4795.4
135.08035	1435.7
135.11662	3138.6
141.98914	989.4
143.08566	2557.2
145.10104	5638.2
147.11658	3751.0
153.09019	921.0
153.80873	810.7
155.08546	1058.3
157.1011	3568.7
159.11661	8602.5
161.13251	3701.9
169.10152	2006.7
171.117	6612.0
173.13271	4148.2
175.1479	1974.2
183.11691	1393.9
185.09494	991.7
185.13235	3713.5
187.1483	2439.0
193.12234	1052.9
197.13249	2451.1
199.14839	4937.7
201.16368	1147.3
211.1481	1252.9
213.09106	9453.2
213.12726	1985.7
213.16429	8107.8
215.14523	1117.4
215.17883	911.2
217.07259	854.2
223.14818	1111.5
225.09082	1088.0
225.16312	1403.3
227.17897	1324.8
231.13788	1654.9
232.49654	2676.7
233.15309	1128.7
238.06247	1637.0
239.07054	936.6
239.17911	927.2
241.15875	1266.7
253.08549	3201.2
255.1015	4993.4
259.16733	1053.5
267.06519	1043.6
273.11081	4192.4
279.09949	963.9
279.2092	2694.3
281.0806	10719.3
281.22665	6840.6
295.0965	2032.7
305.22525	2594.1
323.091	1832.6
323.23657	3688.1
341.1019	23791.8
341.19495	3731.9
341.2468	25157.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035V
PEPMASS=341.24754
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0317; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035V
SCANS=2003
ADDUCT=[M+H]+
EXACTMASS=340.240240014173
FORMULA=N/A
SPLASH=splash10-000f-4924000000-b5ed2d009dcef2d89feb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0546	1779.9
57.03374	1467.4
58.58441	997.8
60.08119	12605.6
61.03994	1352.9
63.43052	1046.5
67.05451	5327.4
69.03383	1379.0
69.07011	4509.9
71.08571	977.0
73.02839	1671.7
77.00557	2308.6
79.05419	5219.9
81.0699	17265.9
83.0489	1661.8
83.08546	2546.6
84.08081	2989.7
85.02842	111920.7
86.03157	5258.0
91.05405	5564.1
93.06985	14125.4
94.03192	2376.4
94.8871	1170.6
95.08544	15173.7
105.06979	13926.8
106.3423	1347.6
107.08546	24717.3
108.08874	1238.4
108.60502	1112.9
109.06497	1380.4
109.10043	8513.1
111.08025	1901.1
113.02313	2818.7
116.01443	1836.4
117.06964	2229.7
119.08542	25094.4
121.06455	1248.1
121.10117	12343.2
123.11645	2523.9
129.06947	1490.7
129.10199	1482.9
131.03357	2715.4
131.08543	9847.7
133.10095	13535.4
135.11679	8755.4
137.05954	25408.8
137.13239	5615.8
143.08583	4313.5
144.10143	1695.5
145.10117	14195.0
147.08035	10193.6
147.11705	17278.7
148.12006	1372.0
149.0961	1801.1
149.13277	1833.6
151.11136	9515.4
151.14792	1585.4
157.05029	1568.5
157.1013	7523.1
159.1167	19584.6
161.0955	2838.9
161.1321	19070.2
162.13594	1685.2
165.09085	68743.9
166.09402	2525.2
167.10612	1459.1
169.10123	4640.4
171.11661	27063.2
173.13162	12897.5
174.13586	1682.6
175.1123	1672.0
175.14786	5045.2
179.10628	7262.3
179.14282	9046.5
183.11758	1688.2
183.18285	1358.0
185.1324	13393.9
187.14809	9833.5
189.12566	1615.2
189.16344	2312.8
191.10556	2377.6
193.1219	4717.6
195.11684	2095.8
197.13177	4961.0
199.14815	15914.1
201.12669	1657.6
201.16286	6418.5
205.12207	1576.4
207.13753	2366.9
209.13341	1797.3
211.14897	4339.8
213.12704	11167.0
213.16344	20740.3
215.14281	1952.3
221.15413	1367.6
225.16388	1699.5
227.17902	4327.2
229.15874	2042.9
231.13739	10824.8
233.15347	7205.9
241.15819	2686.0
245.15265	6796.9
247.16838	8092.2
254.12019	2874.4
254.20314	4469.9
259.16907	7171.1
267.17371	1474.7
271.16797	1598.5
279.21085	6359.9
281.17465	9385.9
281.22507	19909.9
282.17752	2055.0
287.16437	1667.1
287.19727	1517.1
296.13177	1549.6
305.22885	8830.7
323.23663	19224.2
340.24805	46830.1
341.19809	6361.9
341.24777	159507.6
342.25247	16304.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035W
PEPMASS=341.247589
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0316; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035W
SCANS=2004
ADDUCT=[M+H]+
EXACTMASS=340.240289111328
FORMULA=N/A
SPLASH=splash10-00ec-4955000000-ae93de837e24808a8dc2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap XL
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.25482	9412.8
85.26752	6278.9
85.2813	22963.6
88.61618	7773.0
91.91428	4824.9
93.60508	6696.1
93.61129	5415.5
93.62332	8000.1
93.63154	13046.4
93.6385	11742.8
93.64474	6388.6
93.65832	13568.8
93.66424	17294.2
93.67261	4937.7
93.68157	13158.6
93.69267	11085.5
93.71027	7243.6
93.71747	14007.1
93.72631	6811.9
93.73018	7266.1
93.74151	10657.0
93.759	6603.7
93.7678	7068.6
93.7865	5966.4
93.79415	7146.0
93.81102	5368.8
94.8942	5057.9
109.17976	5242.4
120.09742	9997.4
130.71477	5245.7
130.75801	9202.3
130.76619	8761.6
130.78261	8610.1
130.80638	14041.5
130.82094	10078.7
130.84384	9588.1
130.85956	7357.9
130.87366	8847.4
130.90109	7323.2
130.91815	6372.8
130.94373	5257.5
136.28253	5304.3
159.11702	19444.1
161.13182	9568.2
171.11592	9137.3
172.94312	5978.4
173.13162	9764.2
177.75554	4831.3
187.15056	5648.7
190.82468	4640.0
190.85535	5350.6
190.87334	5409.0
190.89017	6336.4
190.91313	9933.8
190.98886	60352.1
191.05148	11497.5
191.07373	7423.4
191.11136	6766.7
191.17549	7341.8
191.20787	4284.5
195.31874	5501.3
195.34491	9361.1
195.36168	6538.8
195.3885	13176.1
195.41777	11045.3
195.44316	9178.0
195.45183	10011.0
195.46678	11298.3
195.50832	12546.0
195.591	14130.5
195.73999	5476.2
199.14703	19595.3
199.33861	5714.2
199.38538	7346.0
200.2326	13632.4
207.45789	4679.3
207.50342	11180.8
213.12717	23170.6
213.16457	21048.9
227.17836	5859.4
231.13815	9628.7
233.15413	6573.5
239.36568	7482.4
245.15181	5811.9
259.16922	12039.1
262.62067	10351.3
270.22495	10434.5
279.21118	21687.6
281.22568	54940.1
282.17648	6865.0
283.6824	27125.5
293.63647	5876.8
305.22662	42706.4
323.01999	9547.1
323.08206	8271.8
323.19608	7847.8
323.23724	126280.5
341.0069	7586.1
341.12222	45691.1
341.23196	6748.0
343.01602	11738.7
348.93024	10231.8
352.93857	9311.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035X
PEPMASS=341.247501
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0317; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035X
SCANS=2005
ADDUCT=[M+H]+
EXACTMASS=340.24020147554603
FORMULA=N/A
SPLASH=splash10-0006-1529000000-dadd60216af5123c348e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.59988	858.6
71.08618	1753.4
76.03799	1051.2
79.79167	1146.6
95.08588	1412.7
105.07021	1882.6
107.08554	1533.6
119.08588	2017.1
130.85442	1236.5
131.08542	1131.0
139.42226	1053.8
145.10133	1421.8
147.11705	1790.7
159.11781	1842.9
167.17136	1075.1
171.11723	5428.4
171.57526	1169.7
173.13353	1844.4
180.98114	1254.5
185.13304	2146.3
199.149	2158.1
213.12802	4799.6
213.16354	2400.5
231.13812	2148.4
279.21155	1103.9
281.22803	1776.2
301.08289	2068.5
305.22806	1518.1
323.23596	2357.0
329.41495	1231.2
341.24704	33942.5
342.25208	6566.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035Y
PEPMASS=341.247532
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0317; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035Y
SCANS=2006
ADDUCT=[M+H]+
EXACTMASS=340.24023202414
FORMULA=N/A
SPLASH=splash10-0006-0529000000-2ff640e6970c8c11bdb9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
49.50205	0.0
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355.35309	0.0
355.35947	0.0
368.67834	0.0
368.68506	0.0
368.69177	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000035Z
PEPMASS=341.247528
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=33.33
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0317; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000035Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000035Z
SCANS=2007
ADDUCT=[M+H]+
EXACTMASS=340.24022761697603
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SPLASH=splash10-0006-4519000000-663ad69975e7b3905014
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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157.1012	4286.1
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199.14871	4219.0
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305.22684	2659.9
323.23743	12387.9
341.24774	52636.5
341.36044	4261.0
342.01624	3963.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000360
PEPMASS=341.247674
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000360
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000360
SCANS=2008
ADDUCT=[M+H]+
EXACTMASS=340.24037351629903
FORMULA=N/A
SPLASH=splash10-0006-1319000000-35af9a4a212be20ff08d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.95641	865.7
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171.11685	2497.8
172.12218	1095.8
199.14836	2450.3
213.16319	2265.1
231.13892	1352.7
281.22519	2001.5
304.54089	1160.8
305.2247	1185.4
323.23514	2676.9
341.24686	26257.2
341.28348	1842.0
342.25165	4264.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000361
PEPMASS=341.247619
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0316; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000361
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000361
SCANS=2009
ADDUCT=[M+H]+
EXACTMASS=340.240319469899
FORMULA=N/A
SPLASH=splash10-0006-1739000000-af024edfeb951f9392cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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66.4426	988.2
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305.22507	4700.0
323.23483	8236.5
340.41522	1137.7
341.24771	70744.3
342.25281	11597.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000362
PEPMASS=341.247686
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000362
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000362
SCANS=2010
ADDUCT=[M+H]+
EXACTMASS=340.24038579637704
FORMULA=N/A
SPLASH=splash10-0006-1639000000-dc2e47148a1d6d54d535
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.23248	930.3
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102.27117	986.4
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121.1007	1757.1
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133.10146	1348.3
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145.10106	1898.0
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157.0993	1326.6
159.11655	6282.6
161.13206	1699.8
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197.13208	1338.0
199.1487	6091.0
213.12679	2006.5
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223.1459	1387.6
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323.23795	4293.2
329.64459	1362.6
341.24768	54402.8
342.25244	10044.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000363
PEPMASS=341.247657
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000363
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000363
SCANS=2011
ADDUCT=[M+H]+
EXACTMASS=340.240357170609
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SPLASH=splash10-0006-1849000000-5c636cd7d50120ebc77c
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
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233.15465	4139.2
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305.22699	6283.6
309.41135	4829.4
323.23648	8758.4
341.24774	90108.8
341.28012	2818.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000364
PEPMASS=341.24769
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000364
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000364
SCANS=2012
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EXACTMASS=340.240389787455
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SPLASH=splash10-0006-1936000000-6cedd9d4834d6a5ea72a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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121.1014	2982.7
131.086	3686.8
133.10144	7276.3
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137.05952	3302.5
140.7791	2411.1
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149.09673	2497.7
149.13376	2789.2
159.11658	11650.3
161.13255	5891.1
167.10695	2954.4
171.11681	10634.4
173.133	8424.4
185.13235	6072.3
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197.13255	3404.5
199.14796	10762.6
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227.18077	2729.3
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245.15327	4115.3
254.2038	2852.2
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293.19815	2301.2
305.22684	8003.3
323.2359	12925.4
341.24771	80276.5
345.48157	2421.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000365
PEPMASS=341.24762
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0316; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000365
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000365
SCANS=2013
ADDUCT=[M+H]+
EXACTMASS=340.240320213737
FORMULA=N/A
SPLASH=splash10-0006-1849000000-3121756ec96c1357d54c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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89.74366	2162.2
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119.08608	10004.8
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133.10132	7290.3
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147.11717	9999.1
157.10173	6351.9
159.11716	12939.4
161.13313	7173.5
163.14911	2665.6
167.10809	2907.4
169.1012	4456.0
171.11667	17983.1
173.13322	10323.6
175.14784	2372.5
185.13266	11065.8
187.14815	3157.4
197.13303	5588.9
199.14833	8298.3
213.12758	8766.9
213.16335	12343.9
221.15431	3376.0
227.14214	3255.3
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229.15921	2307.8
231.13918	10160.7
233.15489	7580.1
239.17992	4623.0
245.15514	2641.9
247.16991	7096.5
254.20244	5358.3
259.17001	5132.9
279.21057	7292.3
281.22653	16559.6
285.18509	3790.3
305.22647	7002.3
323.23801	15126.8
341.24802	150765.9
341.2851	13077.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000366
PEPMASS=341.24768
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000366
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000366
SCANS=2014
ADDUCT=[M+H]+
EXACTMASS=340.240379521007
FORMULA=N/A
SPLASH=splash10-0006-2319000000-5787cf6634915204f219
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.49728	930.4
54.49825	822.2
56.68192	914.1
63.43785	957.9
63.80903	996.2
65.75164	932.0
81.05635	1147.3
81.07004	2308.0
84.4408	1135.0
93.06976	1200.8
95.08545	1275.6
105.06974	2292.0
107.08574	2144.8
119.08556	1979.7
131.08536	1129.1
133.10104	1533.0
159.11719	2117.9
161.13284	1185.8
171.11656	4924.2
185.13274	2418.1
197.13271	1715.7
199.14873	1758.1
213.16415	1200.9
231.13753	2087.2
280.78485	1104.2
281.22696	5415.2
305.22546	2327.7
323.23767	5315.3
341.24701	41603.4
342.25113	4970.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000367
PEPMASS=341.247674
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000367
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000367
SCANS=2015
ADDUCT=[M+H]+
EXACTMASS=340.24037445241504
FORMULA=N/A
SPLASH=splash10-0006-1639000000-86af5592b375b71d4035
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.05112	0.0
79.05179	0.0
79.05445	1136.3
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81.0648	0.0
81.06549	0.0
81.06618	0.0
81.06964	1565.4
81.073	0.0
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81.07438	0.0
91.03662	0.0
91.03745	0.0
91.03827	0.0
91.04156	1010.0
91.04489	0.0
91.04572	0.0
91.04654	0.0
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93.06544	0.0
93.06969	2285.1
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93.07478	0.0
93.07564	0.0
95.07919	0.0
95.08006	0.0
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105.06232	0.0
105.06335	0.0
105.06437	0.0
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105.07559	0.0
105.07661	0.0
105.07763	0.0
107.07864	0.0
107.07969	0.0
107.08074	0.0
107.08495	2151.5
107.09024	0.0
107.09129	0.0
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109.09414	0.0
109.09522	0.0
109.09631	0.0
109.10062	1623.1
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109.10711	0.0
109.10818	0.0
117.04716	0.0
117.04837	0.0
117.04957	0.0
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119.07672	0.0
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119.07919	0.0
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131.07655	0.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000368
PEPMASS=341.247688
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000368
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000368
SCANS=2016
ADDUCT=[M+H]+
EXACTMASS=340.240387516851
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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305.22665	5313.4
323.23828	10553.9
341.24792	95586.3
341.28467	5451.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000369
PEPMASS=341.2477
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000369
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000369
SCANS=2017
ADDUCT=[M+H]+
EXACTMASS=340.2404
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SPLASH=splash10-0006-3948000000-bbf08abc8c42dc6637d5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
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341.24841	57584.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036A
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB0000000036A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036B
PEPMASS=341.247687
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036B
SCANS=2019
ADDUCT=[M+H]+
EXACTMASS=340.240386843049
FORMULA=N/A
SPLASH=splash10-0006-2639000000-58f6d996b9f81343e89d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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239.1787	1448.2
281.2265	5195.9
305.2269	2492.6
323.23639	1893.3
341.24762	48357.7
342.25128	2255.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036C
PEPMASS=341.24791
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0313; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036C
SCANS=2020
ADDUCT=[M+H]+
EXACTMASS=340.240609635008
FORMULA=N/A
SPLASH=splash10-0006-3935000000-8aa01e89dd4001b90bd7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.42171	961.9
55.05484	2190.4
56.40583	1019.0
59.71833	1024.0
62.33565	915.9
67.05457	7196.7
69.0335	1453.9
69.07026	7888.0
71.08599	1627.0
71.99422	1101.1
73.83521	1081.7
79.05452	5955.2
81.07001	15241.2
83.08562	5110.1
85.06453	2064.4
87.04494	1071.1
91.05397	2296.6
93.06987	10018.3
95.04916	4747.2
95.08552	11361.9
97.0647	12950.4
97.10101	1673.0
99.04392	2617.4
99.08051	2581.0
103.88054	1175.3
105.06998	8822.0
107.04914	1822.1
107.08553	16948.0
109.065	1478.4
109.10124	6590.1
111.08043	5060.9
119.08566	10793.7
121.1011	6950.9
123.08041	2030.1
123.11743	1876.2
125.05967	11528.2
125.0962	5289.9
126.06255	1236.0
131.08539	6335.7
133.10081	8572.7
135.0806	4751.7
135.11681	18901.7
137.06007	2251.9
137.09608	1494.5
143.08662	1618.1
145.10127	12109.2
147.11693	9338.4
149.09535	1716.9
149.13206	1509.1
153.09084	2374.7
153.12724	5065.2
157.10155	6630.8
159.11707	15096.2
160.07573	1511.9
161.09624	1562.5
161.13266	6394.8
163.11154	1888.2
166.86469	1112.8
169.10094	1898.0
171.1165	14812.7
173.13275	5016.9
179.10698	4072.3
181.12286	1870.0
185.13248	8342.9
187.14734	2290.9
189.16371	1502.5
191.1064	1830.5
193.12178	1577.0
197.13281	2618.3
198.26743	1355.7
199.13243	1254.2
199.14796	9506.2
201.16312	1285.2
211.14952	2115.1
213.12781	10826.8
213.16418	13425.1
217.14349	10674.9
223.14803	1480.9
227.14484	1512.0
227.18019	2651.4
231.1382	9489.6
233.15327	1401.5
239.18076	1277.9
244.41667	1209.7
245.06828	5155.1
245.15353	2321.4
247.16898	1896.2
259.16891	5097.3
279.21063	2859.6
281.22614	18796.1
282.23016	2291.2
285.18484	1331.4
301.09702	5508.5
305.17282	1924.0
305.22574	7753.7
319.10687	1419.5
323.18771	5383.6
323.2363	14119.9
341.15933	2100.6
341.19922	8354.5
341.24814	98913.3
342.25116	12816.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036D
PEPMASS=341.247626
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0316; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036D
SCANS=2021
ADDUCT=[M+H]+
EXACTMASS=340.240326262341
FORMULA=N/A
SPLASH=splash10-052f-2925000000-5aec83c7671ce2817b8d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05479	3828.2
81.07055	9394.9
83.0497	2487.7
83.08613	2577.9
91.0547	3500.1
93.07033	6787.2
95.04941	2756.0
95.08598	7198.9
97.10121	2303.1
99.0448	2311.7
99.08068	2759.1
104.73664	2336.3
105.07042	5818.3
107.08594	9701.5
109.10192	3372.0
119.08604	4882.8
121.1015	6559.2
123.08115	2834.4
125.09608	4203.1
129.07037	2530.9
131.08595	4377.6
133.10135	9634.9
135.11713	4589.1
137.09641	2826.3
143.08543	2712.7
145.10129	9945.3
145.49733	2568.3
147.08012	5944.7
147.11707	5525.9
149.09573	4588.1
151.11278	3439.1
153.09094	4985.2
157.10126	6445.5
159.11685	17638.9
161.09579	4440.3
161.13217	9193.4
171.11649	3151.1
173.13239	4439.3
177.09055	2903.9
179.10696	5169.4
185.13272	6818.1
189.09152	3595.5
191.10777	2864.0
196.8222	2420.7
199.14836	8088.1
201.16417	2236.3
207.10196	6334.5
213.1636	5481.2
225.16487	2863.6
241.15839	2884.2
245.15385	3565.6
259.16864	4363.3
261.09729	2613.7
263.16379	4047.4
277.18066	6543.7
279.20972	5571.5
281.22693	7791.4
287.1636	2850.8
305.17438	11912.0
305.22601	5458.2
323.18661	6045.2
323.23657	8088.9
341.20569	3112.8
341.2475	77972.4
341.28867	4674.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036E
PEPMASS=341.247817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0314; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036E
SCANS=2022
ADDUCT=[M+H]+
EXACTMASS=340.24051665124
FORMULA=N/A
SPLASH=splash10-0006-1935000000-e48d3e98792e0986e471
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07049	12746.6
83.08636	4573.1
91.05475	3424.7
93.07041	7756.3
95.08594	8647.1
99.0807	4581.8
103.61662	2249.9
105.07043	8982.6
107.08578	11740.6
109.06509	2869.7
109.10131	6317.1
119.08569	8323.9
119.38216	2110.6
121.10123	9342.9
123.08064	4511.6
127.46266	2519.7
127.47374	2539.3
131.0858	6252.3
133.1013	9542.4
135.08083	4831.3
135.117	6616.1
143.08528	2753.4
145.10101	10266.0
147.08022	6466.6
147.1169	13549.3
149.09607	3902.2
149.13187	4260.2
151.07491	2702.9
154.35326	2259.0
157.10149	6132.4
159.11707	17105.6
161.09619	2879.1
161.133	6030.7
165.09087	2915.7
167.10699	7238.4
171.11691	4699.7
173.13237	8471.8
175.07576	3130.5
175.1123	3698.6
175.14922	3892.8
177.12735	2546.4
179.10663	6555.1
181.12381	1976.6
185.13258	5681.1
187.14803	2864.9
189.09023	2869.5
191.14388	3519.1
193.12233	4187.2
193.88246	2132.5
197.13281	4098.5
199.14822	10544.3
201.16391	2494.8
207.10109	3542.4
211.14882	4072.8
213.16432	9494.3
221.15335	2757.1
225.16408	3544.6
227.18021	3534.6
233.15485	3050.2
240.1875	3032.7
241.19481	3956.8
245.15398	6908.3
259.16943	6884.2
263.16409	8998.4
277.18207	4580.5
279.21127	3541.7
281.17502	4220.7
281.22644	14601.8
287.16418	6953.6
292.07489	2438.3
305.17566	13413.8
305.22726	5718.3
323.18478	4251.0
323.2366	15482.4
341.24765	102559.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036F
PEPMASS=341.247627
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0316; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036F
SCANS=2023
ADDUCT=[M+H]+
EXACTMASS=340.24032749
FORMULA=N/A
SPLASH=splash10-0006-0559000000-8d5abe6817cb72650d8d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.86568	14.0
93.65807	22.0
98.98317	17.0
108.09276	25.0
119.0887	94.0
121.08925	23.0
125.0591	25.0
130.9976	28.0
131.08418	18.0
135.3987	14.0
146.10498	24.0
147.1176	30.0
148.12315	29.0
149.26352	21.0
152.99544	18.0
159.11198	36.0
161.13657	12.0
163.0808	27.0
170.10947	44.0
171.11816	60.0
173.13876	50.0
175.15019	19.0
185.13686	32.0
187.04842	19.0
187.14694	22.0
189.16527	23.0
191.02628	16.0
191.1098	24.0
191.27644	31.0
198.13559	19.0
199.14861	40.0
206.45351	26.0
209.13351	21.0
212.9733	48.0
213.12398	24.0
213.16512	97.0
215.18329	24.0
217.15407	32.0
224.24001	27.0
225.16463	26.0
226.08211	15.0
231.09604	18.0
231.13989	17.0
235.16965	30.0
252.23674	12.0
253.17551	31.0
253.74965	21.0
254.20793	36.0
255.12819	27.0
259.14041	22.0
267.58398	23.0
273.18481	29.0
275.02454	26.0
280.61404	24.0
281.22772	39.0
282.00897	26.0
294.24969	24.0
305.22461	26.0
321.19016	23.0
322.23962	31.0
323.2334	46.0
323.49396	17.0
324.23398	15.0
325.23932	13.0
336.19354	36.0
339.10947	36.0
339.1586	28.0
340.11343	19.0
340.14145	26.0
340.22247	21.0
340.29059	17.0
341.19629	41.0
341.25146	558.0
341.74432	39.0
342.21094	23.0
342.25388	157.0
342.30841	23.0
344.26578	26.0
357.15433	21.0
369.1666	25.0
396.14587	19.0
547.13837	16.0
1365.05579	14.0
1754.78625	28.0
1825.9928	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036G
PEPMASS=341.247675
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036G
SCANS=2024
ADDUCT=[M+H]+
EXACTMASS=340.24037479000003
FORMULA=N/A
SPLASH=splash10-0006-0659000000-b8b50732e4d8de6c77e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.01256	24.0
76.83405	46.0
78.33444	48.0
79.02832	21.0
79.04658	18.0
80.05741	23.0
81.07028	76.0
82.06992	36.0
83.086	58.0
85.06411	28.0
87.04335	17.0
93.01826	21.0
93.06882	70.0
93.35872	41.0
95.08627	87.0
96.10582	35.0
99.07946	32.0
101.76369	20.0
105.07056	158.0
107.08518	241.0
109.09914	55.0
115.05465	21.0
117.07168	52.0
119.08418	224.0
119.62053	27.0
120.09262	31.0
120.67705	12.0
121.09982	82.0
122.10506	23.0
128.0625	18.0
129.07095	55.0
130.07773	80.0
131.08475	234.0
132.0787	25.0
132.10674	23.0
133.10161	136.0
134.10204	14.0
135.11624	120.0
137.09502	27.0
139.10675	35.0
143.08589	82.0
144.09151	28.0
145.10133	236.0
146.10138	16.0
147.07692	20.0
147.1183	311.0
148.11984	27.0
149.09544	33.0
149.13408	17.0
151.07521	29.0
153.09225	38.0
156.09406	62.0
157.10359	234.0
158.10974	37.0
159.04176	24.0
159.11626	322.0
159.87271	12.0
160.11763	19.0
161.09837	27.0
161.13301	181.0
161.16943	15.0
162.10103	29.0
162.13055	21.0
163.05553	24.0
163.07162	28.0
165.06778	37.0
166.07483	21.0
167.10713	27.0
168.05525	29.0
169.10126	173.0
171.1169	484.0
172.12157	164.0
173.09897	36.0
173.13358	329.0
173.24388	16.0
173.38727	11.0
174.13826	56.0
175.07095	26.0
175.11087	85.0
175.14574	152.0
176.15053	36.0
177.09071	42.0
178.09805	25.0
179.08301	31.0
179.10744	38.0
180.10779	14.0
181.0744	29.0
181.12578	36.0
182.10976	24.0
182.5394	14.0
183.11446	37.0
184.12207	32.0
185.13225	190.0
186.13304	51.0
186.5237	33.0
186.5984	19.0
187.10544	18.0
187.14995	278.0
188.13449	16.0
189.15874	86.0
190.04224	19.0
190.10742	32.0
191.10478	45.0
193.12221	114.0
195.095	27.0
195.11472	28.0
195.13376	20.0
196.1622	16.0
196.4276	29.0
197.13222	268.0
199.05269	24.0
199.10922	34.0
199.14755	221.0
200.11041	24.0
200.15013	43.0
201.16054	44.0
205.12367	30.0
207.13408	96.0
209.11949	14.0
211.14752	112.0
213.12663	145.0
213.16367	282.0
214.1649	88.0
215.103	29.0
215.14076	180.0
215.17926	44.0
216.14822	76.0
217.11842	56.0
217.60356	26.0
218.13025	23.0
219.13866	69.0
220.10939	22.0
220.14052	29.0
221.16048	24.0
221.18961	19.0
222.13712	28.0
223.14929	26.0
224.17661	24.0
225.16382	69.0
225.22302	20.0
225.75578	30.0
226.16412	23.0
227.13623	57.0
227.18344	132.0
228.19006	31.0
229.17233	55.0
230.16252	21.0
231.13753	316.0
232.14073	43.0
233.10513	17.0
233.15623	262.0
234.15891	68.0
237.16403	64.0
237.18738	25.0
238.16249	14.0
238.8494	16.0
239.18121	152.0
239.47995	12.0
240.17969	32.0
241.15857	85.0
241.20004	19.0
242.90828	22.0
243.02071	14.0
243.18394	70.0
243.26566	19.0
245.15402	89.0
245.30118	13.0
246.15581	46.0
247.16951	156.0
248.17303	68.0
248.64188	30.0
249.17838	26.0
251.04404	19.0
252.18422	22.0
252.23172	26.0
253.15224	18.0
253.19124	30.0
254.20271	121.0
255.16891	18.0
255.19958	18.0
257.15671	39.0
257.1951	26.0
259.09247	18.0
259.12564	18.0
259.17261	191.0
260.17233	27.0
261.15936	15.0
261.18512	49.0
265.16373	22.0
265.20139	30.0
266.12027	15.0
266.19641	16.0
267.16565	31.0
267.19836	28.0
269.15463	19.0
271.16754	34.0
275.18893	32.0
276.16986	51.0
277.18433	17.0
279.14142	13.0
279.20584	107.0
279.29733	14.0
280.16144	11.0
280.19205	24.0
280.22641	36.0
281.18494	47.0
281.22629	329.0
282.23386	39.0
282.47797	11.0
283.20789	18.0
283.22729	25.0
284.19296	23.0
285.19141	53.0
285.22498	22.0
287.21204	48.0
289.51398	33.0
290.16885	18.0
295.19495	80.0
295.24252	38.0
298.22833	21.0
299.20816	33.0
303.22699	22.0
304.67392	23.0
305.23172	126.0
306.22382	21.0
307.12781	47.0
310.37411	14.0
311.0267	17.0
311.28665	31.0
313.20929	31.0
314.17017	12.0
315.19196	22.0
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344.29333	33.0
344.34885	16.0
344.61926	29.0
360.10703	14.0
501.23666	38.0
1053.53296	26.0
1480.5083	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036H
PEPMASS=341.247641
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0316; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036H
SCANS=2025
ADDUCT=[M+H]+
EXACTMASS=340.24034138
FORMULA=N/A
SPLASH=splash10-0006-0659000000-f0d02951843c0b1dcdd3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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740.59283	16.0
1287.328	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036I
PEPMASS=341.247665
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036I
SCANS=2026
ADDUCT=[M+H]+
EXACTMASS=340.24036489
FORMULA=N/A
SPLASH=splash10-0006-0769000000-1c97bdb9819ccde8c58e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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600.46063	17.0
1256.42395	51.0
1483.12537	15.0
1912.05676	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036J
PEPMASS=341.247715
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036J
SCANS=2027
ADDUCT=[M+H]+
EXACTMASS=340.24041477444104
FORMULA=N/A
SPLASH=splash10-0006-2439000000-83ae081574d427b7adce
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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69.73708	970.3
70.93214	951.2
80.94831	1232.4
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105.06996	2008.1
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119.08588	1855.0
121.10099	1211.5
133.10152	1096.1
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145.10081	2700.2
159.11688	1115.8
171.11664	1694.4
180.32333	1305.8
187.85567	1159.3
199.14742	1408.2
213.12769	1481.6
213.16371	4173.9
231.13884	1247.7
265.48618	1212.1
279.21115	1607.4
281.22626	2686.1
290.29834	1086.0
292.46927	1103.2
305.22681	1459.4
323.23804	2123.2
341.24771	32824.2
342.25012	4602.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036K
PEPMASS=341.247756
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0314; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036K
SCANS=2028
ADDUCT=[M+H]+
EXACTMASS=340.240456117861
FORMULA=N/A
SPLASH=splash10-0006-1749000000-44ef58b93c888df001e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07043	6709.2
81.14716	2756.2
91.92333	3081.5
93.07062	6431.0
95.08605	5589.2
105.07044	8310.8
107.08581	7361.3
119.08587	4576.3
121.10145	6491.7
131.08557	3100.9
133.10144	6258.3
135.11737	2600.8
145.10092	8401.9
147.11714	7729.8
157.10165	3975.6
159.11708	13019.9
161.13225	7108.8
171.11708	13304.4
173.13239	5717.7
185.13258	10870.6
187.14717	4943.0
197.13266	4443.3
199.14833	11556.9
211.14847	3021.3
213.12794	4110.5
213.16388	15466.6
227.18031	3092.4
231.13824	6860.3
233.15388	4971.6
239.18001	2596.7
245.15373	4393.1
247.16989	7678.6
254.20335	2823.2
259.17038	4112.8
279.21381	4449.9
281.22638	15499.7
305.22629	6253.6
323.2377	11247.1
341.24771	122751.0
341.28418	7095.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036L
PEPMASS=341.24773
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036L
SCANS=2029
ADDUCT=[M+H]+
EXACTMASS=340.24042981919
FORMULA=N/A
SPLASH=splash10-0006-1859000000-352138a8bad2a62f8ce6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.04345	1944.9
79.05499	2635.8
81.07067	5862.5
84.14824	2079.5
88.33526	1939.0
91.9214	3379.2
93.0706	5504.9
95.08642	2381.5
96.41653	1941.7
105.07035	8508.7
107.08611	9682.6
109.10189	4123.7
119.08575	10019.9
121.10168	6327.4
131.08571	4778.6
133.10123	6849.4
145.10168	6911.7
147.11696	9425.8
156.76213	2157.5
157.10141	5718.8
159.11725	8731.0
161.13332	5990.6
169.101	2472.6
171.11736	17901.4
173.13332	8080.8
184.7253	2427.7
185.13332	7767.7
187.14838	4865.4
197.1328	3854.8
199.14825	10534.8
213.12895	4866.2
213.164	14598.2
215.14441	2455.5
219.14038	2426.2
229.15918	3779.0
231.13843	8948.9
233.15445	7273.9
237.16304	2330.5
245.15468	4469.2
247.16962	6133.3
254.20277	3618.8
259.16891	3669.8
279.21094	7125.7
281.22668	18104.3
305.22711	7433.0
323.23682	13236.2
341.20517	4179.2
341.24805	121744.7
341.285	10056.3
353.00977	2229.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036M
PEPMASS=341.247719
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036M
SCANS=2030
ADDUCT=[M+H]+
EXACTMASS=340.24041891300203
FORMULA=N/A
SPLASH=splash10-0006-1849000000-3be4deff485d67cb4c5b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05511	1964.5
81.07059	6556.5
91.05449	2905.4
93.07027	3292.8
95.08634	5246.2
105.07034	6881.1
107.0862	7292.5
108.98781	2493.2
119.08595	7220.9
121.10169	4065.3
133.10159	6573.0
135.11792	3881.2
145.10159	5610.4
147.11714	8075.0
159.11716	14159.7
161.13354	6616.6
169.10284	2693.9
171.11777	11359.3
173.13303	8525.0
183.1169	2494.4
185.13277	3044.9
187.14777	2952.7
197.13344	2856.5
199.14845	7817.9
213.12796	5907.2
213.1635	11673.6
227.14301	2586.4
231.13809	4347.2
233.15402	5087.3
245.15411	3925.2
247.16859	4022.3
254.20239	5495.4
259.16891	3204.3
279.21103	3888.4
281.22626	13237.4
305.228	7366.8
321.66318	3002.0
323.23795	10087.2
341.24808	92319.7
341.2843	7050.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036N
PEPMASS=341.24772
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036N
SCANS=2031
ADDUCT=[M+H]+
EXACTMASS=340.24041993547803
FORMULA=N/A
SPLASH=splash10-0006-1529000000-f34a4036d5986f8d169c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05467	1479.8
69.9663	845.0
73.01163	958.7
76.71174	900.4
81.07014	1314.3
83.08568	1306.0
93.06949	1829.6
95.08553	1110.8
107.08545	2538.7
119.08582	2105.3
131.08539	1580.7
133.10092	2434.3
134.10561	1065.1
141.43137	1120.1
145.10027	1291.9
147.11719	1593.4
159.11676	5280.5
161.13188	1201.5
171.11696	2398.0
173.13284	1477.9
185.13242	1559.6
199.14813	2251.2
213.12775	1534.2
213.16357	5697.8
224.21651	1379.6
239.967	1251.4
281.22656	2522.1
305.22702	1647.6
323.23709	1647.9
341.24796	35166.1
342.25208	4776.9
359.32611	1149.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036O
PEPMASS=341.247772
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0314; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036O
SCANS=2032
ADDUCT=[M+H]+
EXACTMASS=340.240472459636
FORMULA=N/A
SPLASH=splash10-0006-1937000000-7e19c5c7d866c36ee207
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.44384	2145.7
81.07073	4405.2
93.07056	3959.8
95.08604	3957.6
105.07031	5471.9
107.0861	10888.3
109.10168	3372.4
119.08601	7409.1
121.10155	2993.1
129.01945	1846.3
131.08623	4881.3
133.10136	4874.4
133.17572	2074.7
135.11699	4178.4
145.10123	6130.1
147.11743	7221.6
157.10187	3186.4
159.11719	10146.0
161.133	6369.4
169.10123	3337.9
171.11725	10225.6
173.13261	6137.2
175.14769	4003.0
185.13292	8050.0
187.1483	4133.1
197.13261	4883.5
199.14946	7422.6
213.12772	5248.4
213.16402	9278.2
215.14392	3688.5
227.18024	2468.9
231.1382	7165.8
233.15442	5946.7
247.16722	3288.6
257.36783	2330.2
279.21103	5100.5
281.22568	11385.9
305.22736	5250.1
308.80627	2274.5
323.23645	7769.4
341.24796	91056.9
341.28171	3131.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036P
PEPMASS=341.24775
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036P
SCANS=2033
ADDUCT=[M+H]+
EXACTMASS=340.24044986974303
FORMULA=N/A
SPLASH=splash10-052g-4922000000-735e68f2333bdff40155
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.2272	815.4
55.00523	1038.8
55.01836	1978.9
55.05476	3749.8
57.03397	2419.3
57.07037	3486.0
58.24342	926.5
60.40021	919.9
66.93618	921.4
67.05464	7145.9
69.03384	2840.3
69.0703	8726.5
70.06535	1601.3
71.04951	2942.6
71.0859	4508.4
71.63993	1073.9
72.08111	2012.5
78.91134	1215.8
79.00691	1051.3
79.0545	5627.3
81.03369	1394.9
81.07011	24588.0
82.07333	1058.0
82.62124	1152.4
83.04942	2372.2
83.08574	8734.9
85.0285	3241.9
85.06496	5457.4
86.0966	6555.8
91.05432	4373.1
93.07	17304.9
94.07333	1233.9
95.04925	5560.3
95.08563	20241.2
96.08904	1344.4
97.06497	6534.7
97.1013	6230.3
99.04409	3145.0
99.08054	7151.0
100.11205	1488.2
101.02345	2025.1
101.05978	2321.4
105.03356	7411.1
105.06998	9441.3
107.04913	1591.3
107.08563	19619.6
108.08894	1397.7
109.06481	4281.2
109.10129	18835.9
110.10459	1836.3
111.0439	1931.1
111.08056	8403.0
111.117	1484.2
113.05949	1915.9
115.07504	1383.5
117.06985	2099.3
119.08567	12100.8
121.06483	2038.8
121.10129	17562.7
123.0807	6682.6
123.11699	10582.0
125.05964	2741.6
125.09612	7438.9
129.05405	1082.3
129.06964	1333.2
131.08574	9483.3
132.1021	2579.2
133.06482	1526.0
133.10126	10171.9
135.08049	4609.9
135.11696	13576.7
136.12064	1638.9
137.09607	5050.3
137.13254	8338.3
139.07536	1710.0
139.11189	2699.2
143.08571	3004.2
145.10136	9741.1
147.08043	2801.6
147.11696	11769.0
149.06029	1219.9
149.09601	4939.3
149.10161	1195.9
149.13257	6847.8
151.07545	2654.3
151.11174	4104.4
152.07085	2342.9
153.09117	4117.6
155.1069	2281.7
157.10118	4072.3
159.08052	1327.8
159.11703	8164.1
160.12022	1429.1
161.09636	2119.2
161.13281	5868.9
163.07555	11034.2
163.11168	4455.7
163.1481	2149.3
165.09145	1727.6
165.12778	3611.6
167.10661	4099.8
167.14354	1433.5
169.10155	1725.6
171.10158	1629.4
171.11696	5699.7
173.09612	1781.1
173.11717	1311.0
173.13261	3721.7
174.13631	1498.0
175.0755	2523.3
175.11205	2170.8
175.14859	3303.5
177.09093	2205.4
177.12724	2467.1
177.1637	2758.4
179.10649	5601.9
181.12219	4225.1
185.13252	3463.3
187.11171	1389.0
187.14809	3419.5
189.12759	2624.9
189.16406	6577.2
191.1067	2656.7
193.12225	3912.3
195.13766	1373.7
196.13312	1801.7
197.13338	1125.7
199.14825	4256.1
201.12775	1265.0
201.16389	2270.4
205.1584	1576.6
207.13812	3114.7
207.17441	2708.8
213.12798	1535.8
213.16393	6592.7
217.15887	1230.2
223.1485	1172.0
223.16919	1760.4
225.1642	1966.0
229.14363	1773.7
231.13803	2428.7
233.1541	2744.8
241.19565	1502.9
245.19014	1250.5
247.16927	3174.3
249.18501	1724.3
253.15817	1269.2
259.16937	3036.6
261.18515	4489.1
262.18799	1456.1
263.16446	1294.2
271.1694	3887.4
273.1127	1137.8
273.18536	3043.7
275.20126	4322.4
279.21051	1262.7
281.22684	4236.7
282.23093	1207.1
287.16391	2257.8
287.20074	1930.8
289.18018	7767.6
289.21555	2758.4
291.19556	5068.7
305.17459	2399.3
305.21124	4491.1
305.22748	2526.3
305.24741	3928.0
307.1908	7683.1
307.22729	1218.2
323.18481	1722.2
323.23734	4521.2
323.25626	1880.8
324.2901	2472.1
325.20105	3756.4
341.17441	2329.7
341.22873	2695.7
341.24792	38127.6
341.31665	1758.0
342.25116	10443.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036Q
PEPMASS=341.247772
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0314; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036Q
SCANS=2034
ADDUCT=[M+H]+
EXACTMASS=340.240472216797
FORMULA=N/A
SPLASH=splash10-0233-7896000000-60f50bdc73dcdae19ea4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap XL
IONIZATION=ESI
CHROMATOGRAPHY=LC
82.24511	11780.3
85.22575	7423.5
85.23389	7277.3
85.23978	19707.9
88.53748	7882.3
88.68029	5515.7
88.70547	4548.3
88.73031	4539.3
89.39753	4643.8
89.4443	5293.4
94.45622	11429.7
94.46246	5831.0
94.47459	8569.6
94.48324	19559.3
94.49008	7894.5
94.50375	14330.4
94.50999	11934.5
94.51976	7790.0
94.53115	10028.1
94.5434	5834.5
94.54953	8250.3
94.55666	9978.5
94.58229	10216.6
94.58907	6168.0
94.60833	7472.9
94.61559	6313.6
94.62597	7548.4
94.88074	12114.9
96.67754	4566.1
102.32028	6262.8
105.06974	6682.7
120.0836	12542.3
123.22401	6164.7
131.95169	10280.4
131.96385	12467.2
132.00317	11096.1
132.03131	10577.7
132.05525	7486.3
132.07263	11881.0
132.11398	6092.3
141.30447	5521.3
142.90877	7485.5
159.11583	13443.8
171.11681	9006.5
175.2933	5955.2
185.45657	4952.3
187.14793	7038.0
197.08913	8426.4
197.10733	13045.0
197.1521	9906.8
197.18172	19190.0
197.21466	5995.8
197.23396	7627.8
197.27856	11105.8
197.30875	10327.8
197.3237	5813.1
197.36163	10214.7
197.38844	11318.7
197.44002	4868.5
197.47011	6861.6
199.14853	16285.5
199.20988	7984.4
200.02762	14203.8
207.40863	10646.6
207.42545	6037.4
207.99727	4805.4
213.12627	22684.9
213.1638	27441.4
223.14433	5222.5
226.55659	5903.5
228.47101	6029.4
231.13797	16562.9
231.48921	5761.8
233.1539	8972.3
234.42039	6119.4
239.22195	5512.8
245.15013	9224.1
245.69612	5218.5
246.59038	6023.2
259.1683	11014.7
262.50598	8487.3
270.18735	15008.5
279.21033	24282.7
280.26416	5416.3
281.18945	5302.4
281.22626	53871.6
283.58295	6536.3
283.68271	26434.1
305.22656	33420.4
323.23715	91132.3
325.98645	5891.4
326.14163	6151.9
340.91516	10940.5
340.95508	40905.9
341.0575	6257.1
342.86411	14091.5
350.24152	5788.7
352.89691	13997.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036R
PEPMASS=341.247721
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0315; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036R
SCANS=2035
ADDUCT=[M+H]+
EXACTMASS=340.240420522335
FORMULA=N/A
SPLASH=splash10-0006-1629000000-6c4d01644f9ab300e31f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.06673	0.0
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91.04553	0.0
91.04636	0.0
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93.06528	0.0
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99.04447	1051.2
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119.07899	0.0
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119.095	0.0
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121.09477	0.0
121.1011	2012.7
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368.67792	0.0
368.68463	0.0
368.69135	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036S
PEPMASS=341.247893
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0313; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036S
SCANS=2036
ADDUCT=[M+H]+
EXACTMASS=340.240593239755
FORMULA=N/A
SPLASH=splash10-0006-4229000000-bb7feb35102927893af8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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305.2261	1278.3
323.23508	2038.4
341.24725	18280.0
342.25186	1637.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036T
PEPMASS=341.247839
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0314; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036T
SCANS=2037
ADDUCT=[M+H]+
EXACTMASS=340.240539039959
FORMULA=N/A
SPLASH=splash10-0006-1319000000-b58fe8c0dac1441d07c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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314.9884	1177.9
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341.24774	31696.9
342.25037	4896.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036U
PEPMASS=341.247808
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0314; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036U
SCANS=2038
ADDUCT=[M+H]+
EXACTMASS=340.240507824956
FORMULA=N/A
SPLASH=splash10-0006-1948000000-aa4b14531badcb09d163
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036V
PEPMASS=341.247836
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0314; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036V
SCANS=2039
ADDUCT=[M+H]+
EXACTMASS=340.240536366524
FORMULA=N/A
SPLASH=splash10-0006-0958000000-13810f1e15990777958a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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341.24786	129511.4
341.28522	12527.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036W
PEPMASS=341.247883
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0313; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036W
SCANS=2040
ADDUCT=[M+H]+
EXACTMASS=340.240582857088
FORMULA=N/A
SPLASH=splash10-0006-1849000000-b30ce2b147bca1b4285b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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305.22754	4293.1
314.80209	2461.0
323.23831	4912.0
341.24844	69072.8
341.28656	9186.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036X
PEPMASS=341.247842
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0314; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036X
SCANS=2041
ADDUCT=[M+H]+
EXACTMASS=340.240541628949
FORMULA=N/A
SPLASH=splash10-06r6-1923000000-160b071edb0f38136ac4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.0809	891.4
52.75535	1005.1
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60.34007	918.4
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67.05463	7732.4
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71.04948	1494.4
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72.08114	4272.7
75.58871	1227.9
79.05444	6837.2
79.15044	967.2
80.80318	964.4
81.07011	23360.0
83.04925	1122.4
83.08576	8829.5
85.02865	1981.7
85.06498	3932.0
86.09655	3048.6
88.67568	1215.7
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90.46861	1051.3
91.05428	6456.9
91.88927	1133.0
93.07004	21825.0
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97.06487	3649.2
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101.02351	1364.3
105.03363	87620.4
105.06999	18484.1
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107.08563	31437.9
108.0888	1943.7
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109.10134	16823.3
110.1046	1812.2
111.08044	5944.1
113.05988	1603.7
113.09652	1204.5
113.3792	1209.4
115.85511	1173.5
117.06995	3386.8
119.08569	19122.3
120.0888	1850.4
121.10131	19062.5
122.10467	1618.1
123.08047	3817.2
123.11683	7237.3
125.09623	4012.3
126.16589	1247.7
129.07004	2068.4
131.08568	13083.3
131.38104	1175.0
133.06462	1413.7
133.10135	26470.1
134.10442	1199.0
135.08055	2842.1
135.11696	16321.1
137.09639	2552.1
137.13243	1333.2
139.07607	1243.4
139.11172	2510.4
143.00691	1001.6
143.08572	6895.9
145.1013	18133.1
146.10442	1532.7
147.11697	21461.9
148.12039	1323.2
149.0963	5024.7
149.13275	8648.8
150.136	1073.5
151.07545	1511.4
151.11192	2472.2
153.09108	2430.5
153.12726	1356.1
153.57738	1212.3
155.07047	1721.5
157.10123	9150.2
159.11099	1935.5
159.11705	24243.7
160.12047	3374.3
161.09633	2899.5
161.13263	16226.0
162.1356	1422.6
163.07552	136025.9
163.11191	3032.8
163.14816	3743.6
165.12743	2239.8
167.10669	4623.4
169.10155	5524.3
171.11697	25151.8
172.12029	4610.2
173.09634	2206.6
173.13277	14326.5
174.13576	2087.1
175.11189	2825.4
175.14832	9304.4
177.1273	2442.1
179.10652	8056.2
181.10117	1444.7
181.12247	2651.0
182.11789	1388.4
183.11653	1720.0
185.13263	15613.7
186.13579	1566.2
187.11157	1489.6
187.14822	12406.6
188.50272	1384.9
189.12808	1957.2
189.16382	4375.2
191.10674	3907.8
191.14375	1137.0
193.12241	5588.8
195.11703	2224.9
195.13843	2173.3
197.13286	7930.7
199.14828	14865.4
200.15146	2669.7
201.1274	2336.0
201.16393	6825.3
205.12146	1525.5
207.13814	1751.5
207.17427	1575.6
209.13269	1537.1
209.15288	1291.4
211.14821	3134.6
213.12755	13095.6
213.16389	24931.2
214.13095	1385.3
214.16714	5067.8
215.1067	1306.0
215.14365	2822.6
215.17969	5473.8
217.12263	2160.8
217.15901	2424.5
221.15376	2526.3
223.14833	2080.0
225.16409	2519.5
226.13156	1378.8
227.14334	3733.5
227.17952	6015.6
229.15891	5241.7
229.19545	1546.8
231.13802	13608.7
232.14143	1463.4
233.15384	9642.6
235.14873	1937.4
235.16878	1467.6
237.1646	1830.9
239.18002	3937.1
241.15866	3628.3
241.19551	3005.0
243.17516	1247.5
245.15388	5984.3
247.16965	9962.5
249.14874	1314.6
249.18449	2018.2
254.20259	4457.6
259.16953	5540.5
261.1853	1930.7
267.17404	1456.6
271.16931	1957.1
273.89178	1207.3
275.20157	2901.0
279.21094	9174.9
280.21448	2012.6
281.22647	21343.5
282.22964	6489.9
283.24176	4578.7
285.18491	3842.7
287.2005	1692.7
289.17975	3228.3
295.2428	2314.0
295.78012	1617.8
299.19992	1493.2
305.22723	11983.1
305.24606	1890.0
306.23056	2566.3
307.19016	3566.4
307.24231	3715.2
323.18573	1398.7
323.2374	18387.0
324.24124	4069.3
324.29022	4807.6
325.20059	1510.4
325.25259	5338.6
325.27087	1408.2
325.29282	1626.2
340.59894	1461.8
341.24783	170181.7
341.31693	4999.4
342.25128	48502.7
343.26434	16438.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036Y
PEPMASS=341.247983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0312; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036Y
SCANS=2042
ADDUCT=[M+H]+
EXACTMASS=340.240683074702
FORMULA=N/A
SPLASH=splash10-0006-0729000000-cbc070d82bdbe78ce823
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.47441	1094.4
81.07008	1619.8
95.08567	2401.7
104.34284	1059.4
105.07027	1897.8
107.08551	5411.9
108.8866	1223.8
109.10121	2004.0
119.08588	1736.4
119.59376	980.4
121.10099	2313.9
126.28801	1055.9
133.10136	5539.3
135.11659	2247.6
145.10143	2426.4
147.1167	2389.5
157.10213	1435.7
159.11719	6365.5
161.13275	1909.3
170.64255	1071.9
171.11723	7064.3
173.1328	1481.8
175.14751	1235.6
185.13316	1883.5
197.13249	1426.1
199.14801	4125.0
203.22351	1120.3
213.12823	1870.2
213.16364	4437.1
219.13914	1307.6
227.18155	1083.1
231.13905	3919.0
245.15366	1496.4
279.21066	1973.5
281.22644	6245.7
305.22681	2718.9
323.23648	5834.6
341.24768	55940.6
342.25073	9824.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000036Z
PEPMASS=341.247933
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0313; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000036Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000036Z
SCANS=2043
ADDUCT=[M+H]+
EXACTMASS=340.24063259345303
FORMULA=N/A
SPLASH=splash10-0006-1739000000-0d8a98a1d9c99f87901d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.52461	2371.3
81.07088	4181.6
86.37108	2321.3
87.82732	2209.0
95.08657	3391.2
105.0704	4807.4
107.08617	5826.0
109.10236	3435.2
119.08626	6087.7
121.10143	2242.7
131.08582	3298.2
133.10132	4801.4
145.10201	3675.3
147.11708	7343.1
159.11732	9289.5
161.13292	3537.9
171.11751	7480.6
173.13289	2638.4
185.13304	4806.9
187.14868	4096.5
197.13309	3397.0
199.14861	5208.7
213.12845	4977.7
213.16449	7869.9
216.67618	2179.9
231.13875	5518.2
233.15417	4753.8
245.15527	2939.2
254.205	3034.3
279.20905	2621.5
281.22736	5963.7
304.44519	2358.2
305.22479	2876.9
306.36011	2133.8
323.23761	7626.7
341.24811	72303.6
341.28656	11280.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000370
PEPMASS=341.247917
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0313; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000370
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000370
SCANS=2044
ADDUCT=[M+H]+
EXACTMASS=340.240617317992
FORMULA=N/A
SPLASH=splash10-0006-2924000000-47a6e11452a64f739d87
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05471	1773.1
57.10423	802.8
66.03406	857.9
67.05467	4194.6
69.07019	1645.9
71.04954	1481.3
79.05441	3955.8
80.42889	1094.5
81.07008	11232.3
81.79836	921.1
83.04925	1543.1
83.08558	4728.8
85.06506	1451.4
91.05418	4589.4
93.07008	10377.9
95.0496	950.1
95.08569	12230.1
96.19276	1129.5
97.06461	4009.3
99.0804	1614.9
102.12576	937.1
105.06997	10118.2
107.04881	1186.9
107.08575	11765.8
107.77934	898.8
109.06477	1820.6
109.1012	4800.9
117.06973	4105.0
119.08559	8430.7
121.06505	2008.6
121.1013	9299.1
123.08057	1479.3
123.11651	1442.4
124.26918	1011.7
125.05965	1595.8
126.09121	6437.6
131.08565	5460.9
133.10124	8891.7
134.10483	1221.1
135.08052	2288.8
135.11671	4681.0
137.05984	4820.4
143.08543	4495.3
145.10149	12012.9
147.08031	1618.5
147.11684	10243.0
149.09618	2325.2
149.13216	2202.5
151.07516	1383.0
155.08562	1878.3
157.10089	5127.1
159.11703	13865.6
160.1207	1072.8
161.09624	4520.5
161.13252	12243.9
163.11137	1883.9
163.14755	1086.2
165.09045	1146.3
167.10625	1231.3
169.10335	1037.0
171.0793	1376.4
171.11707	6885.1
173.1328	8602.0
175.11156	1527.2
175.14828	4542.8
179.10646	6103.9
180.10181	1908.8
181.10468	2456.8
185.13205	5642.9
187.14841	4241.9
189.16405	1195.3
193.12215	2139.1
197.13275	1212.5
199.14888	8950.3
201.10284	1153.5
201.1646	1379.0
209.1337	1547.6
213.12781	1151.0
213.16423	6196.8
214.16673	1085.1
215.14165	1817.9
219.13734	1338.3
223.14928	2045.8
231.13846	1388.5
231.17436	1218.5
233.15427	2339.8
245.1521	1613.7
247.16751	1214.0
253.18796	1406.0
254.20207	2030.3
255.20706	1251.0
259.16901	4003.3
261.14804	4695.5
277.14383	2328.2
277.18033	4372.6
279.21066	1649.5
281.22626	7103.4
282.23151	1797.7
287.16348	2251.1
287.19888	1314.6
305.17365	5600.5
305.22525	4731.3
306.24124	1317.6
307.09964	4022.8
307.18997	1409.5
309.11142	1630.8
323.23804	8580.2
324.25192	6000.1
341.13834	5450.4
341.24762	58926.4
342.25168	15988.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000371
PEPMASS=341.247983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0312; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000371
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000371
SCANS=2045
ADDUCT=[M+H]+
EXACTMASS=340.240682733492
FORMULA=N/A
SPLASH=splash10-0006-1948000000-2596194c79b132327a60
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05485	2387.8
81.0705	3921.1
85.11406	2365.2
87.54124	2429.6
91.05507	2534.9
93.07017	5325.3
95.0861	7571.1
100.194	2497.8
105.07054	6974.8
107.08633	11388.2
119.08604	7748.4
121.10192	2967.2
133.10135	7842.9
135.11693	3715.0
143.0854	2762.7
145.10144	6625.1
147.11674	8431.9
153.09093	3162.3
157.1019	4128.0
159.1171	12121.4
161.132	5354.2
171.11655	15399.5
173.13278	9422.5
175.14767	3641.5
179.10817	2247.4
185.13261	10349.0
187.14886	5117.1
193.40527	2097.5
197.13271	3666.4
199.14894	12028.1
213.12756	5751.4
213.16415	14430.1
227.14313	3008.9
227.17873	2930.5
231.13918	6964.4
233.15355	2825.2
245.15384	4895.7
247.1693	5034.4
259.16901	2579.1
279.21182	6034.6
281.22693	18879.6
305.22687	7995.1
323.23666	10148.2
341.24796	112052.4
341.27945	4313.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000372
PEPMASS=341.247928
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0313; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000372
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000372
SCANS=2046
ADDUCT=[M+H]+
EXACTMASS=340.24062759384003
FORMULA=N/A
SPLASH=splash10-0006-2947000000-8fddd314adea52265801
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.17694	944.3
67.05441	5546.5
69.07008	1676.5
79.05438	4749.1
81.06998	6194.7
83.08556	2771.3
85.02883	1515.6
85.76401	1204.7
86.09648	5143.7
91.05406	1847.3
93.06995	9184.2
95.08536	7820.9
105.06988	8339.8
107.08581	13355.9
109.1012	7617.7
117.06985	1370.6
119.08564	10180.6
120.61611	1174.0
121.10114	6642.6
126.02193	2668.3
131.08559	7681.6
133.10136	10606.8
135.11679	7280.0
143.086	2047.8
145.1012	7846.0
146.11678	3826.2
147.1169	9616.6
149.09644	1857.4
149.13336	1354.4
157.10123	4879.7
159.11694	16899.3
161.09424	1307.3
161.13239	7800.7
169.10139	2116.7
171.117	15474.7
173.13297	9329.3
175.14781	6544.3
179.10683	2673.1
185.13232	8629.5
187.14828	5161.1
189.16324	1222.5
193.1245	1809.7
195.11758	1784.6
197.13211	2701.6
199.14879	15633.9
206.11708	1319.0
211.1481	1549.3
213.12859	11052.5
213.16409	16177.7
214.16592	2414.5
215.14377	1597.2
215.17892	1262.2
217.15897	7006.2
223.14836	1155.4
225.16295	1311.0
227.17935	1859.1
231.13745	10791.4
233.15431	4154.6
239.17953	2044.3
241.15956	2044.7
241.19527	2773.5
245.15318	2086.9
247.16963	2257.0
254.2027	2855.7
259.16922	5409.7
273.18323	1672.7
279.21121	4985.2
281.22681	19528.0
282.22736	1206.7
305.22562	8544.2
322.26132	2857.3
323.23758	13774.7
340.2739	12490.1
341.24768	129734.5
342.17422	4641.6
342.25253	11153.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000373
PEPMASS=341.247943
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0313; sirius atomic difference: -6C, -6H, 4N, -2O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000373
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000373
SCANS=2047
ADDUCT=[M+H]+
EXACTMASS=340.24064313
FORMULA=N/A
SPLASH=splash10-006x-1958000000-ab8cb1498cedd442b070
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08617	34.0
93.03299	45.0
95.10294	53.0
95.13821	34.0
95.29079	24.0
104.11749	41.0
108.06001	23.0
123.08087	71.0
129.09111	30.0
131.08414	47.0
132.87244	30.0
133.08185	20.0
133.10307	34.0
134.03191	17.0
135.11566	36.0
142.08083	18.0
142.30638	39.0
145.10045	28.0
147.11903	29.0
148.12022	32.0
149.09764	33.0
153.09438	34.0
153.1261	31.0
156.09454	38.0
159.12032	38.0
161.13371	74.0
162.01627	36.0
163.97328	37.0
165.09109	36.0
167.10872	29.0
171.11916	58.0
173.10255	67.0
173.1272	20.0
175.11087	35.0
176.14818	32.0
183.12178	29.0
185.04321	25.0
185.15071	34.0
187.15059	41.0
188.14955	50.0
189.09163	36.0
191.18686	23.0
191.99419	35.0
194.93954	26.0
195.09808	31.0
195.11635	32.0
199.10648	43.0
203.14268	38.0
204.87947	32.0
209.13898	38.0
211.14861	28.0
213.1701	24.0
214.168	59.0
223.14392	32.0
225.1794	29.0
227.0329	28.0
227.17183	21.0
231.88361	42.0
232.14775	51.0
236.57123	49.0
240.09256	35.0
243.11127	25.0
245.15691	32.0
245.2274	14.0
252.09622	47.0
265.14038	35.0
268.60629	35.0
270.13956	56.0
273.14456	26.0
277.61603	35.0
278.14136	35.0
281.22858	41.0
289.11224	52.0
291.15628	38.0
303.1734	24.0
304.62549	44.0
305.13712	42.0
305.23218	21.0
311.21509	42.0
316.11932	39.0
318.59781	46.0
319.13055	15.0
319.16269	30.0
320.18164	20.0
323.24228	62.0
323.60129	35.0
324.12506	42.0
326.26355	30.0
337.12268	18.0
338.10886	28.0
339.26868	16.0
340.13449	24.0
340.16034	28.0
340.25455	29.0
341.24945	357.0
342.07062	29.0
342.2536	167.0
343.13388	17.0
343.18063	35.0
343.26019	26.0
343.8631	19.0
356.07944	20.0
358.99829	17.0
360.09689	41.0
366.10019	31.0
378.09729	26.0
388.22357	21.0
396.15799	25.0
428.17673	50.0
448.16971	32.0
472.74582	48.0
502.23563	26.0
538.25629	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000374
PEPMASS=341.248099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0311; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000374
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000374
SCANS=2048
ADDUCT=[M+H]+
EXACTMASS=340.240799109771
FORMULA=N/A
SPLASH=splash10-0006-1849000000-d5923742c3fa93fd4299
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07053	6897.2
84.89575	2654.7
89.13931	2150.9
91.05441	2326.2
93.07036	6030.0
95.08617	5985.6
105.0705	5161.1
107.08624	10599.7
108.76239	2343.0
119.08586	6726.7
121.10129	4945.9
128.56378	2056.6
131.08582	4452.0
133.10155	5827.5
135.2502	2430.0
145.10208	5100.2
147.11696	5516.7
159.1167	6170.3
161.13243	5356.1
167.10689	2595.1
169.10197	2697.4
171.11693	9001.1
173.13223	5517.1
175.14761	2406.3
183.11777	2492.9
185.13275	5266.3
187.14781	3008.7
197.13382	2862.2
199.1483	8829.8
213.12775	2490.6
213.16348	10849.6
220.88332	2335.9
223.14975	2336.2
227.1792	5288.6
231.13742	5426.6
233.15358	5120.9
245.15707	3737.6
279.21143	3416.4
281.22659	19573.3
305.22681	8584.1
323.2356	11469.9
333.29266	2337.9
341.24774	96441.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000375
PEPMASS=341.248052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0311; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000375
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000375
SCANS=2049
ADDUCT=[M+H]+
EXACTMASS=340.240752118038
FORMULA=N/A
SPLASH=splash10-0006-1419000000-1ae704222da51f179983
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.28564	909.5
63.68085	897.8
66.08958	951.2
79.37678	996.1
93.07002	1159.4
95.08555	1761.8
105.07031	1396.7
107.08552	1531.7
109.10072	1038.5
121.10178	1285.2
135.28654	1125.0
145.10208	2103.9
147.11752	1714.9
157.10126	1770.2
159.11775	4576.9
161.13245	1181.7
171.11722	1673.9
197.13268	1158.8
199.1488	2560.7
213.12823	1624.5
213.16418	2260.3
231.1404	1454.8
281.22879	4314.9
305.22714	1744.3
323.23795	4802.2
341.24762	35403.2
341.28513	1922.3
342.25345	2600.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000376
PEPMASS=341.248039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0312; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000376
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000376
SCANS=2050
ADDUCT=[M+H]+
EXACTMASS=340.24073912782
FORMULA=N/A
SPLASH=splash10-0006-1957000000-ecae75d4d4e832c31bc4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.05268	3198.8
79.05505	5176.2
81.07062	8757.3
83.08642	3561.5
91.05441	3857.0
93.0706	11937.8
94.77205	2125.9
95.08604	9801.4
103.52496	2363.9
105.07039	10455.1
107.08575	14474.6
109.10165	6517.6
109.56962	2099.5
119.07851	2278.2
119.08573	14388.8
119.86445	2027.1
121.10172	6566.2
130.2332	2303.0
131.08585	5076.8
133.10162	12155.1
135.117	6277.1
143.08614	3103.6
145.10133	9698.8
147.1167	15299.8
151.64264	2124.0
157.10143	6391.9
159.11703	22020.1
161.13248	7757.0
167.10725	2549.1
169.10121	2547.7
171.11693	31745.6
173.13235	11469.2
175.14787	4451.0
179.10698	3576.7
179.94034	2773.2
185.13281	13538.9
187.14798	8594.4
191.10704	2821.4
193.12175	5184.6
197.13304	6880.0
199.14873	11709.0
201.16405	4589.0
211.14923	4205.7
213.12753	11617.9
213.16331	24020.2
215.14326	4256.2
221.15204	2739.1
227.14427	2516.7
227.17958	5146.5
231.13857	9711.3
233.15424	7018.0
239.17931	3240.0
241.16008	4328.9
244.92198	2367.2
245.15407	5874.4
247.16902	6888.5
254.20341	5448.9
259.16956	7042.1
279.21042	4490.7
281.19315	3661.4
281.22629	23243.8
295.24146	4043.4
305.22653	9686.2
323.23828	15665.3
341.24756	190254.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000377
PEPMASS=341.248109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0311; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000377
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000377
SCANS=2051
ADDUCT=[M+H]+
EXACTMASS=340.24080850947604
FORMULA=N/A
SPLASH=splash10-0006-1945000000-28433e5ce3c84fd44e3d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.2681	1969.2
79.05483	3860.5
81.07048	7772.6
91.0547	4762.6
93.07037	8718.6
95.08616	7371.1
105.07047	11888.0
107.08611	12975.5
108.63952	2131.6
109.10175	3850.5
119.0861	10982.7
121.10139	5754.4
128.06133	2372.7
131.08601	9836.9
133.10146	9624.1
135.08089	2330.9
135.11713	4651.4
143.08589	6160.0
145.10139	12272.1
147.11717	10704.4
157.10139	9425.8
159.11684	18805.4
161.09671	2654.7
161.13283	3911.1
166.47931	2534.6
169.10159	4828.7
171.11681	24940.9
171.12817	2261.5
173.1329	9044.4
179.10696	5265.7
185.13219	12693.3
187.14862	6705.8
195.11729	3300.7
197.13287	6145.3
199.14909	8886.8
211.14958	4861.5
213.12793	9693.4
213.16386	19489.7
215.14389	2898.4
222.01878	2524.9
223.14807	3640.2
227.14415	2769.1
227.17952	3769.1
231.13797	6582.5
233.15398	5305.6
239.18109	4494.7
247.17097	4845.1
249.16405	2583.1
254.20363	3996.2
259.17093	5177.8
279.21091	9548.2
281.22705	27862.5
281.70206	2353.9
305.22821	11786.9
323.2374	15091.0
341.24796	117517.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000378
PEPMASS=341.248133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0311; sirius atomic difference: -3C, -5H, 1F, -2O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000378
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000378
SCANS=2052
ADDUCT=[M+H]+
EXACTMASS=340.24083273
FORMULA=N/A
SPLASH=splash10-0006-0549000000-78dfcb0668c1a77f9958
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07043	40.0
97.10366	28.0
105.03387	35.0
107.08514	63.0
108.04272	30.0
114.05579	22.0
117.07418	27.0
119.08465	19.0
121.10591	47.0
125.05956	22.0
129.06886	20.0
133.10144	32.0
134.9735	29.0
140.99905	37.0
143.0856	94.0
148.07307	20.0
155.06287	25.0
157.10242	13.0
159.11758	20.0
160.11835	26.0
161.09143	20.0
163.07202	16.0
163.10989	34.0
171.08182	22.0
171.11867	94.0
172.12083	19.0
173.10045	30.0
173.13002	44.0
177.04137	18.0
185.13321	40.0
186.99815	18.0
199.14804	54.0
209.0278	26.0
209.09656	20.0
211.14792	19.0
213.15862	45.0
215.15254	31.0
216.06247	17.0
219.00821	18.0
222.15981	18.0
223.36708	34.0
226.4431	12.0
227.14117	25.0
229.15585	18.0
230.15985	27.0
231.13673	103.0
233.09421	25.0
235.98344	18.0
236.14709	21.0
239.17747	53.0
240.18489	22.0
245.15346	33.0
247.09586	28.0
254.20027	17.0
255.03793	18.0
257.0845	18.0
262.06485	22.0
275.02551	28.0
280.96774	20.0
281.23013	34.0
282.2226	13.0
283.1235	48.0
288.96112	28.0
297.24951	17.0
301.06711	24.0
301.64664	24.0
302.13803	53.0
305.17892	21.0
305.22681	17.0
306.18332	15.0
307.19211	28.0
311.1434	45.0
311.64642	20.0
312.13593	63.0
321.20731	19.0
321.24506	24.0
323.23508	50.0
325.23849	19.0
325.31052	24.0
332.21646	19.0
339.14764	23.0
340.06082	21.0
340.98486	15.0
341.14703	49.0
341.24881	786.0
341.6492	27.0
341.83279	13.0
341.90768	18.0
342.20572	28.0
342.25079	163.0
343.25443	37.0
344.26108	24.0
357.1701	14.0
395.259	11.0
396.46936	17.0
412.21594	20.0
415.20901	22.0
429.22913	19.0
447.2395	26.0
448.2475	22.0
463.24469	36.0
465.25537	21.0
484.26935	12.0
505.10428	22.0
525.24884	56.0
543.23535	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000379
PEPMASS=341.24823
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.031; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000379
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000379
SCANS=2053
ADDUCT=[M+H]+
EXACTMASS=340.240929980469
FORMULA=N/A
SPLASH=splash10-0006-4923000000-febd680e1adf672e0593
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap XL
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.23788	4576.7
85.28235	6528.2
85.28966	9151.3
85.29523	19257.6
85.30873	10904.0
87.18256	4816.8
87.36768	5735.2
87.41506	5739.6
87.43774	6637.9
87.46212	7426.6
88.63532	8850.2
90.30229	4683.4
93.22955	7495.3
93.236	9431.5
93.24814	10726.8
93.25597	14391.4
93.26067	9834.9
93.26601	8250.5
93.2757	16826.6
93.28124	11334.4
93.28725	5885.8
93.29787	12754.3
93.3091	12126.4
93.33719	10366.1
93.34339	10234.2
93.37023	8546.1
98.29826	5990.9
119.8727	5677.0
120.17924	9978.5
125.24792	5253.5
130.2249	6200.2
130.2363	7538.3
130.24779	9823.1
130.25948	11460.9
130.27199	11845.0
130.28905	9787.9
130.30464	11180.0
130.31392	7168.3
130.32536	7019.1
130.3358	7735.9
130.37915	7047.5
130.38486	7503.9
130.41957	6228.5
132.97328	5448.8
140.89429	5334.5
143.02551	13181.4
157.88895	5439.9
159.11511	5460.4
168.10876	8882.1
171.14424	4696.8
190.72952	4975.8
190.82059	7863.2
190.85045	7246.9
190.88878	4644.8
190.91949	11566.0
190.99219	63272.0
191.05452	10947.0
191.07001	8493.2
191.11778	8119.1
191.16855	4908.6
191.69807	5961.9
191.76086	11960.6
194.54802	10707.4
194.56883	11313.0
194.5936	10394.3
194.61981	8692.3
194.64977	10732.1
194.70631	13884.9
194.7291	5521.7
194.74774	4908.8
194.7581	5456.5
194.78558	14172.2
194.87097	6348.2
199.12903	5028.0
199.43024	10396.7
200.26768	11354.0
207.53745	9525.1
213.16328	10964.1
239.47484	4888.1
239.53177	12185.5
262.65912	10989.6
279.2103	6692.6
281.22607	27190.0
282.61182	4539.1
283.68353	32493.1
305.22528	17986.2
317.27649	5474.6
321.58981	9645.1
321.70291	6203.8
321.76059	9103.5
321.83084	4993.7
321.88049	7100.6
323.23795	47686.5
341.1344	7500.5
341.17999	42479.4
341.25021	6661.8
341.28665	7662.3
343.06537	9945.5
348.90634	7688.8
352.9632	7019.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037A
PEPMASS=341.248233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.031; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037A
SCANS=2054
ADDUCT=[M+H]+
EXACTMASS=340.240932928273
FORMULA=N/A
SPLASH=splash10-0006-1859000000-32f210420e2eaf72373a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.33128	2239.1
81.07054	4327.8
83.10547	1959.7
91.02039	2463.3
91.05489	3328.6
93.07052	4027.8
95.08631	4134.2
95.28496	1994.5
105.07032	6255.2
107.08596	8035.8
109.10193	2977.6
119.08611	6595.0
121.10125	5722.9
126.8711	2222.4
133.10153	7129.5
135.1165	3991.9
143.08601	2236.8
145.10138	7284.2
147.11702	7435.2
157.10147	3845.4
159.11752	9169.9
161.13283	6660.6
168.84482	2432.3
171.11681	10622.0
173.133	5446.5
175.14774	2656.6
185.13332	8913.8
187.14809	4585.3
197.13147	4498.6
199.14801	10966.1
201.16414	3245.2
211.14897	2555.4
213.12787	6299.8
213.16399	12723.0
215.14333	2807.8
223.14864	2669.8
231.13863	7258.6
233.15338	6679.0
245.15395	3397.1
247.16928	5643.9
259.16971	4654.3
265.92102	2124.7
279.21091	4138.7
281.22504	12697.0
305.22678	6222.9
309.33524	3229.0
323.23898	10448.8
341.24817	106245.7
341.28568	7587.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037B
PEPMASS=341.248323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0309; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037B
SCANS=2055
ADDUCT=[M+H]+
EXACTMASS=340.24102339319603
FORMULA=N/A
SPLASH=splash10-0006-0849000000-cecef3e7e28b3bce7502
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.17786	2054.0
93.07027	3292.9
95.08622	5199.6
105.0704	6307.6
107.08609	3788.5
110.40853	1873.8
119.08564	4669.7
131.08514	2495.7
133.1012	4139.6
135.11699	2554.2
145.10141	4571.0
147.11687	6991.7
157.10149	3552.8
159.11699	8869.4
161.13289	3913.7
168.59871	2186.0
171.11685	8514.0
173.13245	4644.2
185.13266	4849.1
187.14944	3135.8
197.13264	4687.9
199.14853	4682.9
201.16415	2485.9
213.12749	5659.2
213.16359	8980.5
231.13837	3192.3
237.7543	2393.6
242.57315	2291.8
254.20241	2861.5
259.17197	2950.2
279.21167	3992.9
281.22586	9124.9
305.2258	5567.8
323.23645	6088.0
341.1572	2539.8
341.24725	67293.7
341.2865	14583.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037C
PEPMASS=341.248399
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0308; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037C
SCANS=2056
ADDUCT=[M+H]+
EXACTMASS=340.24109941
FORMULA=N/A
SPLASH=splash10-0006-0769000000-cf9246b9f653c887d3b5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06981	22.0
85.64281	34.0
91.05247	14.0
93.0724	25.0
95.08634	20.0
105.06928	34.0
105.83497	46.0
107.08765	13.0
109.09898	23.0
118.07487	27.0
119.08239	89.0
126.82821	53.0
129.08507	42.0
131.08362	62.0
132.08331	11.0
133.10092	117.0
135.11752	38.0
140.07011	34.0
142.0798	32.0
145.10139	87.0
147.11664	69.0
156.08701	28.0
157.10229	46.0
159.0847	25.0
159.12018	88.0
161.13141	67.0
163.07602	49.0
164.07619	30.0
167.03191	13.0
167.08635	44.0
168.08896	18.0
169.09912	14.0
171.11678	137.0
172.12477	18.0
172.50836	24.0
172.99055	12.0
173.13756	81.0
173.66905	18.0
175.14481	29.0
179.1176	18.0
181.10403	21.0
183.09946	22.0
188.15338	29.0
190.16505	24.0
195.06288	22.0
195.10078	20.0
195.1201	54.0
197.13626	54.0
198.14389	25.0
199.15076	32.0
200.15004	54.0
201.13193	31.0
201.1627	20.0
205.12334	21.0
211.10915	21.0
211.14935	19.0
212.15878	23.0
213.14014	16.0
213.1678	53.0
215.14139	19.0
215.17958	24.0
217.14246	33.0
219.14253	36.0
220.67509	30.0
221.16481	43.0
223.14847	15.0
225.16498	97.0
226.16025	24.0
226.1745	20.0
227.14522	21.0
227.17494	16.0
231.14311	25.0
233.15681	45.0
234.11151	36.0
235.15434	34.0
239.15941	13.0
241.12997	25.0
241.16692	33.0
243.09113	11.0
245.15051	17.0
246.14401	17.0
246.99777	32.0
247.17233	47.0
248.16231	21.0
251.04732	12.0
253.16748	33.0
254.20398	80.0
255.10204	19.0
256.21106	28.0
259.16605	42.0
260.10037	22.0
265.12946	28.0
271.16675	22.0
277.59583	26.0
279.11133	21.0
279.20847	33.0
281.22675	61.0
282.2146	15.0
283.03436	20.0
283.25195	33.0
296.23868	25.0
298.16422	34.0
298.65625	33.0
299.08972	20.0
303.11111	25.0
305.22589	36.0
307.16171	29.0
307.19238	17.0
309.16531	46.0
316.52026	33.0
318.50446	64.0
323.23499	110.0
340.26938	26.0
341.10669	26.0
341.16452	32.0
341.24893	1342.0
341.41669	22.0
341.68631	23.0
341.98474	21.0
342.16226	20.0
342.19891	18.0
342.25061	288.0
343.25974	35.0
345.21902	25.0
345.30573	12.0
345.59009	11.0
396.30853	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037D
PEPMASS=341.248439
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0308; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037D
SCANS=2057
ADDUCT=[M+H]+
EXACTMASS=340.24113945
FORMULA=N/A
SPLASH=splash10-0006-0749000000-b01c57252990e0c97618
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.97098	32.0
79.05251	14.0
81.06992	83.0
91.05334	22.0
93.06989	108.0
94.62422	37.0
95.08708	38.0
103.0216	42.0
105.06958	101.0
107.08493	73.0
108.09138	25.0
115.05542	22.0
115.52319	22.0
116.30553	28.0
117.07104	58.0
119.08456	122.0
121.10132	97.0
125.06131	17.0
127.0555	32.0
127.07442	17.0
129.04602	25.0
129.06952	46.0
129.08562	29.0
129.42241	13.0
130.07829	33.0
131.08414	134.0
133.02977	28.0
133.06839	33.0
133.09969	164.0
133.56903	29.0
134.0993	19.0
135.11964	57.0
135.44049	17.0
136.1208	23.0
137.09673	19.0
142.07317	36.0
143.09006	39.0
144.09338	47.0
145.00949	36.0
145.10356	247.0
145.53813	15.0
146.10344	45.0
147.11681	280.0
148.10947	40.0
148.60345	21.0
149.09618	25.0
149.13278	51.0
150.13472	12.0
153.08792	68.0
154.03094	28.0
155.08298	21.0
156.09451	68.0
157.09984	96.0
158.11113	55.0
158.49199	12.0
159.11879	354.0
160.11246	18.0
161.09076	21.0
161.1337	184.0
162.13602	28.0
163.11026	31.0
163.14607	25.0
165.12553	29.0
167.08492	32.0
167.10323	21.0
168.08971	18.0
168.52264	24.0
169.10027	135.0
170.11076	53.0
171.11914	480.0
172.07578	31.0
172.12099	81.0
173.13422	458.0
173.39722	19.0
174.13556	27.0
174.30109	12.0
175.14925	76.0
176.11989	18.0
177.09227	34.0
179.10281	19.0
181.09727	29.0
182.10028	34.0
183.11223	56.0
183.20854	18.0
184.12344	25.0
185.07549	14.0
185.12996	133.0
185.47383	20.0
186.12695	17.0
186.78741	17.0
187.14781	171.0
188.15549	40.0
189.16411	61.0
191.11678	31.0
193.11081	20.0
193.13097	41.0
194.11008	11.0
195.11687	69.0
196.12489	23.0
197.134	91.0
199.14877	186.0
200.15379	37.0
201.16718	63.0
205.1273	18.0
207.12146	42.0
211.14572	80.0
212.15144	28.0
212.95659	22.0
213.04765	20.0
213.12892	104.0
213.16319	226.0
213.59537	11.0
213.98708	17.0
214.1725	44.0
215.1441	112.0
216.0381	20.0
216.14426	21.0
216.83003	32.0
223.14638	38.0
224.14995	18.0
225.16731	32.0
226.18227	18.0
226.35139	16.0
227.04599	19.0
227.14415	79.0
227.17892	60.0
229.1624	33.0
231.14148	187.0
232.14093	32.0
233.11937	15.0
233.15109	152.0
235.16818	50.0
239.13927	24.0
239.18097	145.0
241.15767	39.0
241.19666	35.0
242.47171	20.0
243.13342	26.0
243.17632	16.0
244.18919	21.0
245.15456	142.0
246.14447	19.0
247.17049	335.0
247.89656	13.0
248.17345	44.0
249.18985	15.0
250.15393	28.0
252.07539	18.0
253.1998	91.0
254.14912	16.0
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255.20352	49.0
259.16953	101.0
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275.20621	19.0
276.12677	27.0
277.16785	21.0
277.61981	21.0
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280.22318	20.0
281.16196	20.0
281.2244	240.0
281.78549	30.0
282.17569	19.0
282.22629	45.0
283.1687	24.0
283.2326	25.0
283.86563	16.0
284.10712	21.0
284.30795	16.0
285.18579	73.0
286.23013	14.0
287.19901	18.0
292.43744	36.0
295.16687	19.0
295.25574	24.0
297.17712	34.0
298.1459	23.0
298.16904	17.0
299.20377	26.0
305.23331	102.0
313.17883	32.0
313.21902	24.0
321.21817	25.0
322.11539	33.0
323.23987	348.0
323.92673	11.0
324.19577	19.0
324.22726	26.0
329.16165	20.0
334.38202	26.0
337.28967	18.0
339.21347	68.0
339.24805	24.0
339.91519	22.0
340.20224	26.0
340.38733	27.0
340.77591	36.0
340.95428	21.0
341.10416	29.0
341.24863	5076.0
341.31915	20.0
341.43036	14.0
341.57761	12.0
342.18958	50.0
342.25461	1016.0
342.46976	19.0
342.68298	14.0
342.73489	23.0
342.82394	28.0
343.19003	19.0
343.25	133.0
343.64667	19.0
343.88644	17.0
344.16205	22.0
373.26685	20.0
398.05124	17.0
412.1553	16.0
468.1702	19.0
1116.74097	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037E
PEPMASS=341.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0292; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037E
SCANS=2058
ADDUCT=[M+H]+
EXACTMASS=340.2427
FORMULA=N/A
SPLASH=splash10-000f-9736000000-98cc98496a6f97daafc7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01844	3425.6
55.05471	15576.4
57.034	12675.7
57.07037	18224.5
58.0141	1362.0
58.0738	1590.5
58.99564	3883.5
60.04496	2580.1
60.08127	183233.0
61.08463	11015.4
67.05463	36009.7
69.03402	6550.1
69.07027	35763.6
71.04962	6658.6
71.08578	2224.4
74.09667	1939.2
76.02177	4067.2
76.03954	12984.8
76.30797	1572.6
77.00584	248441.8
79.05449	35763.5
81.07011	101948.9
81.07497	3653.8
82.07351	3542.6
83.0493	6244.8
83.0857	27464.7
84.08111	8864.2
85.02858	1477478.2
85.10145	3079.3
86.02668	3834.1
86.0319	110483.4
86.09661	2627.3
86.98999	1877.9
87.03255	14540.0
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88.03951	17835.9
91.05419	33464.2
92.05772	2337.3
93.06399	2508.3
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94.03222	258129.1
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95.0492	11600.0
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99.04417	2320.3
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103.03903	9375.0
105.07	87619.2
106.07296	6148.4
107.04908	3395.4
107.0856	94786.1
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109.06496	9367.2
109.10125	39717.4
110.06033	2125.7
111.04398	2333.1
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112.11252	1870.5
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115.05415	2219.6
115.07555	1832.6
117.07021	18510.3
119.01625	2278.8
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120.01162	6850.4
120.089	11501.0
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121.10131	63018.3
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122.10481	2422.4
123.02628	30007.1
123.04438	2811.1
123.0807	16558.3
123.11692	18319.5
125.05988	3370.4
125.09622	9365.4
127.07528	2679.3
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131.08554	38190.0
133.06465	2578.8
133.10123	102964.7
134.10484	11018.1
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135.11688	68543.4
136.12019	12840.5
137.04213	9898.7
137.05984	8151.0
137.09631	14670.3
137.12259	2424.1
137.1326	52017.1
138.136	7638.8
139.07587	2549.6
139.11285	2302.4
141.06947	2364.0
141.091	3379.0
143.08586	21025.3
144.06577	3595.4
144.10196	40311.1
145.04961	2477.5
145.06447	1884.8
145.1011	58927.0
146.10518	1995.4
147.08023	9946.4
147.11688	78571.7
149.05991	2033.2
149.09622	13843.0
149.13245	18300.4
151.02118	12883.5
151.0759	8151.2
151.11195	9926.0
151.14864	9803.5
152.01636	4250.2
153.09116	9985.5
157.0498	26632.6
157.10146	32833.5
158.05328	3349.1
159.11703	98943.3
160.12114	7429.1
161.09692	14159.8
161.13268	195153.9
162.13593	34613.6
163.0755	3568.3
163.112	7292.6
163.14763	13220.1
165.03673	2699.9
165.09126	6770.3
165.12758	2961.0
167.10698	11601.8
169.03224	9746.8
169.10162	23154.8
171.08049	3808.3
171.11697	121378.4
172.12029	6917.9
173.09613	4011.9
173.13275	62208.1
174.13553	3081.4
175.11198	10658.8
175.14821	34514.1
176.03886	2085.2
177.09015	2307.9
177.12735	9104.8
177.16444	2852.5
178.15804	3359.1
179.10722	20347.0
179.1432	112799.8
180.14638	25982.7
181.10147	7598.0
181.12209	4117.0
183.10281	2268.3
183.11681	16563.4
185.09636	7057.4
185.11691	2918.4
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323.23712	74984.4
324.16199	3924.6
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339.98203	2349.6
340.24847	883699.7
341.24933	985785.6
342.17398	53195.2
342.25284	84764.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037F
PEPMASS=341.248543
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0307; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037F
SCANS=2059
ADDUCT=[M+H]+
EXACTMASS=340.24124321
FORMULA=N/A
SPLASH=splash10-0006-1769000000-00d5ea7f5ebccd2f8543
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.31444	33.0
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359.22202	18.0
411.0481	21.0
453.08047	12.0
681.20605	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037G
PEPMASS=341.248743
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0305; sirius atomic difference: -5C, -6H, 2N, -1O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037G
SCANS=2060
ADDUCT=[M+H]+
EXACTMASS=340.24144337
FORMULA=N/A
SPLASH=splash10-0006-0459000000-0ae9e64fc330251853cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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429.23218	19.0
447.24875	29.0
448.25024	24.0
465.23657	19.0
723.53992	20.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037H
PEPMASS=341.248758
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0304; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037H
SCANS=2061
ADDUCT=[M+H]+
EXACTMASS=340.24145797
FORMULA=N/A
SPLASH=splash10-0006-0769000000-5605d18a2f3fb6b64813
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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341.13647	16.0
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342.58667	16.0
343.1983	25.0
343.26407	29.0
344.28214	12.0
479.15707	14.0
520.24048	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037I
PEPMASS=341.249881
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0293; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037I
SCANS=2062
ADDUCT=[M+H]+
EXACTMASS=340.24258113
FORMULA=N/A
SPLASH=splash10-0006-0659000000-d5fde50b33a759104f87
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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571.32666	33.0
673.33289	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037J
PEPMASS=341.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0292; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037J
SCANS=2063
ADDUCT=[M+H]+
EXACTMASS=340.2427
FORMULA=N/A
SPLASH=splash10-0006-3819000000-0a23cb1293825ae4a201
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.45048	996.0
62.97907	991.1
71.54079	915.9
74.93195	1101.5
81.07011	1024.7
86.09663	1033.9
86.65234	1135.4
95.08567	2445.8
96.36685	1035.5
107.08586	1519.0
111.08074	1174.1
119.08596	1441.4
121.10138	4393.4
133.10106	1331.0
145.1011	1679.7
147.11703	1779.0
159.11731	5497.7
161.13304	2168.2
171.117	1577.4
179.10591	1176.8
185.13377	1335.2
187.14633	1167.8
199.14792	1816.3
213.16472	1230.9
242.59335	1037.7
281.22739	2666.6
305.22681	1309.9
323.23816	2684.0
341.24814	24735.7
342.25308	2247.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037K
PEPMASS=341.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0292; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037K
SCANS=2064
ADDUCT=[M+H]+
EXACTMASS=340.2427
FORMULA=N/A
SPLASH=splash10-0006-2639000000-daa5cdf0da2b806ad7eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.41454	929.7
63.07355	1015.8
63.52457	1142.3
70.50897	1070.3
81.07037	1534.7
81.48602	1087.7
83.08564	1166.8
95.08586	2310.8
96.76455	1101.1
105.07016	2307.7
107.08559	2056.2
109.10149	1115.3
119.08562	1274.8
126.02271	1564.6
133.10144	1737.0
145.1021	1950.0
147.11687	1512.1
149.13225	1398.8
159.11708	2540.0
161.13254	1519.9
169.10176	1150.4
171.11719	4765.5
173.13312	1133.5
185.13396	1945.0
197.13193	1509.9
199.14772	2359.9
213.12799	2516.3
213.16434	4547.8
231.13881	2274.2
233.06346	1196.6
245.83554	1196.5
279.21124	1748.3
281.22662	2535.9
305.22568	1335.3
323.23734	3672.4
341.24738	35804.5
342.17496	1373.6
342.25073	2621.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037L
PEPMASS=341.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0292; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037L
SCANS=2065
ADDUCT=[M+H]+
EXACTMASS=340.2427
FORMULA=N/A
SPLASH=splash10-0006-3916000000-8b666b287e749a6eb7b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.03991	833.3
55.90287	838.6
58.39485	900.2
65.83665	905.9
67.05463	1297.1
70.06553	2184.5
81.07016	2325.2
86.09657	6130.2
91.05434	1032.8
91.92567	1466.8
93.07027	1485.5
95.04927	1264.1
95.08563	2813.8
97.10205	1718.4
105.07003	2423.9
107.0856	4261.6
107.09753	1084.7
109.1014	1243.9
111.42023	1085.2
115.52155	1108.9
119.08572	2344.7
121.1013	2410.9
133.10144	5601.2
135.1167	1678.9
145.10098	1869.4
147.11697	6251.5
157.10081	1777.1
159.11693	9167.9
161.13287	7068.0
163.1122	1664.1
167.10683	1322.8
171.11673	1994.1
173.13298	6093.9
185.13266	5898.0
199.14851	2445.1
211.14705	1785.0
213.1281	1066.8
213.16502	2001.2
227.17989	1157.8
271.4397	1329.6
281.22644	6719.9
305.22574	2566.5
323.23813	5297.2
341.24783	42429.8
342.25278	2114.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037M
PEPMASS=341.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0292; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037M
SCANS=2066
ADDUCT=[M+H]+
EXACTMASS=340.2427
FORMULA=N/A
SPLASH=splash10-0006-5928000000-9f6e4c10000d8f252015
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
65.68857	1034.3
68.81612	1022.1
69.07026	1227.2
70.06563	1866.1
75.21681	1011.3
81.07023	2000.7
86.09673	4247.1
91.92574	2389.1
93.07016	2638.7
95.08571	2347.4
97.33807	1070.0
98.25639	1116.3
100.48122	1092.3
105.06996	2379.1
106.09518	1042.4
107.08596	1144.0
109.1015	2072.9
118.26479	1034.5
121.10146	2724.5
131.08574	1524.7
133.1017	2526.2
145.10185	1762.6
147.11714	2514.1
149.13309	1465.2
157.44615	1096.2
159.11685	4476.7
161.13292	4343.6
173.13303	2243.8
207.13954	1183.5
213.16422	1643.0
229.15509	1401.3
281.22604	4833.4
302.45538	1465.1
305.22626	2190.5
323.23849	2186.2
341.24811	22981.5
342.2529	2574.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037N
PEPMASS=341.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0292; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037N
SCANS=2067
ADDUCT=[M+H]+
EXACTMASS=340.2427
FORMULA=N/A
SPLASH=splash10-0006-1529000000-04b350bc7ecc5865f981
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.66494	970.6
81.07037	1362.6
83.08576	1428.6
87.7282	1054.1
92.14986	1132.3
92.81826	1055.0
93.07	1782.9
105.07014	1965.4
107.08554	2523.3
109.10141	1545.4
109.17181	1243.3
119.0853	2040.7
121.10137	1277.0
133.10104	2232.8
135.11725	1507.8
142.0708	1173.7
147.11707	1844.6
157.10101	1205.3
159.11713	2383.3
161.1328	1639.7
171.11652	4822.8
185.13232	4306.1
199.14835	2168.8
213.12872	2049.8
213.16379	4552.4
231.13794	2710.1
245.15349	1128.7
259.17053	1191.4
281.22626	6289.6
305.22726	2487.8
323.23874	4366.9
341.20758	1834.4
341.24811	45973.8
342.25198	4717.9
342.32825	1200.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037O
PEPMASS=341.250954
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0282; sirius atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037O
SCANS=2068
ADDUCT=[M+H]+
EXACTMASS=340.243653685727
FORMULA=N/A
SPLASH=splash10-0006-3956000000-ae262d77134ac773ea0d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.06728	1.0
67.05377	4.0
69.03094	1.0
71.08686	3.0
79.05483	5.0
81.06812	3.0
83.08739	3.0
86.09471	1.0
91.05267	9.0
93.07336	3.0
95.08729	3.0
97.06571	1.0
105.07016	4.0
107.085	3.0
109.10423	3.0
119.08986	4.0
121.06328	1.0
121.10058	4.0
127.07925	1.0
131.08469	5.0
133.09929	3.0
135.11613	1.0
145.09755	3.0
147.07964	1.0
147.11732	3.0
152.06493	5.0
157.09969	4.0
159.11551	3.0
161.13522	3.0
165.06949	8.0
165.08945	1.0
166.07457	1.0
167.08453	3.0
168.06093	4.0
169.09711	1.0
171.11803	5.0
175.01273	1.0
175.10991	3.0
179.07031	1.0
179.10812	1.0
181.10039	1.0
182.07111	1.0
183.11896	3.0
185.09875	3.0
185.13911	3.0
187.14909	3.0
193.12244	1.0
195.10414	1.0
197.13365	1.0
199.14973	3.0
201.12399	1.0
201.16606	1.0
203.15025	1.0
207.13364	1.0
213.11215	1.0
213.12453	1.0
213.16783	4.0
215.02377	4.0
215.11491	1.0
227.08121	1.0
228.09337	3.0
229.04579	9.0
229.1591	1.0
231.13693	3.0
231.14552	1.0
233.15346	1.0
235.15274	1.0
235.16791	1.0
238.14261	1.0
243.1185	1.0
245.15114	1.0
247.05011	4.0
247.06122	1.0
251.04907	1.0
256.26132	3.0
259.16147	1.0
259.17511	1.0
265.06363	3.0
277.18481	3.0
277.21304	1.0
281.05255	1.0
281.22543	5.0
287.1712	1.0
305.11765	1.0
305.13983	1.0
305.2262	3.0
323.08981	1.0
323.15582	1.0
323.18884	1.0
323.23203	3.0
341.09351	28.0
341.14307	1.0
341.17175	1.0
341.19003	3.0
341.20569	3.0
341.24744	16.0
341.297	3.0
381.29633	1.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037P
PEPMASS=341.266418
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0128; sirius atomic difference: -3C, -1H, -3O, 1P); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037P
SCANS=2069
ADDUCT=[M+H]+
EXACTMASS=340.25911845703104
FORMULA=N/A
SPLASH=splash10-0006-0967000000-83d7b52231c0fc86dc02
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
121.09668	164.2
121.09739	337.9
121.09811	986.8
121.09882	2763.1
121.09954	4699.5
121.10025	6023.4
121.10097	4579.5
121.10168	2586.0
121.1024	670.0
121.11723	191.7
121.11794	317.8
121.11866	353.1
121.11937	276.6
121.12009	146.7
123.07717	124.0
123.0779	854.8
123.07864	1418.2
123.07937	1665.9
123.0801	1168.0
123.08083	597.0
123.08157	38.2
123.11245	94.4
123.11318	405.5
123.11391	1447.6
123.11465	2908.4
123.11538	4446.0
123.11611	4351.5
123.11684	2763.4
123.11758	1267.1
123.11832	282.6
125.05729	227.2
125.05804	387.1
125.05879	418.4
125.05954	297.5
125.0603	119.5
125.09334	655.5
125.09409	1278.3
125.09484	1829.4
125.09559	1520.8
125.09634	850.5
125.09709	208.5
125.1294	190.1
125.13015	648.9
125.13091	1011.9
125.13165	992.7
125.13241	602.0
125.13316	146.0
127.07251	235.9
127.07328	663.9
127.07405	839.6
127.07481	663.3
127.07558	281.0
129.06754	132.0
129.06831	262.4
129.06911	317.4
129.0699	264.8
129.07068	148.6
129.08722	27.6
129.088	660.4
129.08879	1236.5
129.08957	1752.2
129.09036	1498.9
129.09116	859.2
129.09193	265.7
131.0825	157.8
131.08331	672.1
131.08412	1133.1
131.08493	1163.3
131.08572	737.2
131.08653	206.2
133.06094	88.2
133.06177	359.3
133.06259	722.2
133.06342	856.0
133.06424	659.8
133.06506	286.4
133.06589	71.7
133.09637	58.8
133.0972	473.0
133.09802	1758.5
133.09885	3313.6
133.09967	4755.8
133.10049	4158.6
133.10132	2504.8
133.10214	1006.4
133.10297	203.8
135.07693	120.6
135.07777	619.6
135.07861	1105.2
135.07947	1203.9
135.08031	837.5
135.08115	301.5
135.11232	156.7
135.11316	813.3
135.11401	2445.0
135.11485	4171.8
135.11569	5222.3
135.11653	3892.6
135.11739	2177.2
135.11823	631.6
135.11906	47.6
137.09088	57.7
137.09174	477.0
137.09261	1877.7
137.09346	4260.9
137.09433	6866.8
137.09518	7453.7
137.09605	5043.4
137.09691	2595.9
137.09778	685.2
137.09863	123.3
137.12804	154.3
137.12891	842.8
137.12976	2060.6
137.13063	3392.3
137.13148	3913.6
137.13235	2759.9
137.13321	1475.9
137.13408	344.5
139.10692	70.6
139.1078	436.0
139.10867	1351.2
139.10956	2337.3
139.11044	3011.3
139.11133	2335.1
139.1122	1342.7
139.11308	412.1
139.11397	16.3
141.08678	21.0
141.08768	499.2
141.08858	1093.9
141.08948	1574.5
141.09038	1375.7
141.09128	807.7
141.09218	246.3
143.1028	162.5
143.10371	595.4
143.10463	1097.3
143.10555	1294.9
143.10648	898.0
143.10739	357.7
143.10831	93.1
145.09756	433.2
145.0985	1130.4
145.09944	1894.3
145.10037	2084.5
145.10132	1398.6
145.10225	697.5
147.1115	5.4
147.11244	349.7
147.1134	1255.5
147.11436	2343.2
147.11533	3345.9
147.11627	2944.8
147.11723	1767.5
147.11819	673.7
147.11916	80.3
149.09206	200.3
149.09303	713.8
149.09401	1144.8
149.09499	1147.3
149.09596	705.0
149.09694	170.7
149.12741	209.2
149.12839	644.5
149.12936	1857.7
149.13034	3128.4
149.13132	3946.4
149.13229	2973.7
149.13327	1658.2
149.13425	408.8
151.10706	239.7
151.10805	841.1
151.10904	1730.0
151.11005	2597.4
151.11104	2371.4
151.11203	1396.8
151.11304	495.4
151.14311	182.1
151.1441	702.2
151.1451	1752.4
151.1461	2906.5
151.14709	3356.2
151.14809	2338.6
151.14909	1211.3
151.15009	276.5
153.08688	93.8
153.08789	380.7
153.08891	799.1
153.08992	942.2
153.09094	701.2
153.09196	273.1
153.12349	322.1
153.12451	859.1
153.12553	1258.1
153.12654	1201.9
153.12756	722.8
153.12859	182.5
153.16013	408.4
153.16113	1060.6
153.16216	1566.9
153.16318	1417.8
153.16418	848.9
153.16521	226.7
155.09979	102.2
155.10083	337.4
155.10187	1311.2
155.10291	4406.3
155.10394	8361.2
155.10498	12173.7
155.10602	10919.3
155.10706	6673.1
155.10809	2736.2
155.10913	583.6
155.11017	124.2
155.2252	183.9
155.22624	340.1
155.22728	410.1
155.22832	352.9
155.22935	210.7
157.09634	210.7
157.0974	717.8
157.09845	1314.4
157.0995	1523.1
157.10057	1109.7
157.10162	598.1
157.10268	103.3
157.11748	65.1
157.11855	769.7
157.1196	1366.6
157.12065	1872.3
157.12172	1580.5
157.12277	903.0
157.12383	272.0
159.07689	248.0
159.07796	703.0
159.07904	995.2
159.08011	911.6
159.08119	535.0
159.08228	137.7
159.11244	293.3
159.11351	870.5
159.11459	1415.1
159.11566	1448.3
159.11674	924.5
159.11783	310.1
161.09183	165.7
161.09293	579.8
161.09402	971.6
161.09512	1043.6
161.09622	735.8
161.09732	279.3
161.12604	94.8
161.12714	413.4
161.12823	1469.0
161.12933	3250.2
161.13043	5199.6
161.13153	5559.9
161.13263	3694.6
161.13373	1834.0
161.13483	427.0
161.13593	49.1
163.10727	63.9
163.10838	586.8
163.1095	1129.1
163.11063	1251.5
163.11174	857.3
163.11285	282.0
163.14223	171.3
163.14334	430.7
163.14447	1477.7
163.14558	2803.0
163.1467	3976.9
163.14783	3336.0
163.14894	1934.8
163.15005	605.5
163.15118	52.7
163.85353	145.4
163.85466	527.0
163.85579	808.3
163.8569	785.3
163.85803	478.8
163.85916	109.3
165.12204	299.8
165.12317	1173.9
165.12431	2447.0
165.12546	3810.7
165.12659	3824.8
165.12773	2450.1
165.12888	1161.7
165.13	239.9
165.15849	130.5
165.15962	398.0
165.16077	668.1
165.16191	749.4
165.16304	597.7
165.16418	241.8
167.13838	452.7
167.13954	1194.1
167.1407	2007.7
167.14186	2324.3
167.14302	1617.1
167.14418	843.3
167.14534	210.1
169.1163	14.8
169.11749	437.1
169.11867	1186.1
169.11986	2003.0
169.12103	2209.8
169.12221	1450.8
169.1234	685.0
169.12457	100.5
171.11153	1.4
171.11273	440.2
171.11392	1007.4
171.11513	1280.2
171.11633	1031.5
171.11754	466.4
171.11873	9.5
171.13316	121.9
171.13435	598.4
171.13556	1071.5
171.13676	1188.9
171.13797	857.7
171.13916	334.5
173.42516	319.3
173.42638	1499.2
173.42761	1560.6
173.42883	747.8
173.43373	1318.8
173.43497	3579.7
173.43619	5537.3
173.43741	4770.7
173.43864	3054.9
173.43987	1748.7
173.4411	1267.3
173.44232	51.9
175.1073	172.1
175.10855	542.0
175.10979	768.4
175.11104	668.5
175.11229	325.2
175.14206	298.2
175.14331	1314.8
175.14455	2713.5
175.1458	4203.1
175.14703	4234.8
175.14828	2768.5
175.14952	1378.0
175.15077	366.4
175.15202	4.1
177.12245	39.4
177.12372	530.9
177.12498	1077.5
177.12625	1285.7
177.1275	1009.1
177.12877	470.6
177.13004	36.5
177.15788	134.1
177.15915	662.2
177.16042	1377.3
177.16168	2131.7
177.16295	2047.8
177.16422	1271.2
177.16548	543.6
177.16675	77.0
179.13525	22.3
179.13654	342.7
179.13783	1491.1
179.13911	3878.0
179.1404	6490.4
179.14169	7598.3
179.14297	5393.5
179.14427	2909.5
179.14555	849.7
179.14684	237.6
179.22795	250.6
179.22925	377.4
179.23053	389.0
179.23183	363.9
179.23311	122.8
181.15373	86.6
181.15504	393.8
181.15636	721.6
181.15767	768.3
181.15898	504.1
181.16028	138.4
183.11206	244.6
183.11339	634.9
183.11472	850.5
183.11604	732.6
183.11737	382.8
183.11871	106.9
183.13202	303.4
183.13335	1033.7
183.13467	1934.2
183.136	2768.0
183.13733	2440.4
183.13867	1469.3
183.14	563.6
183.14133	67.7
185.12665	171.1
185.12799	712.1
185.12935	1249.6
185.13071	1540.6
185.13205	1159.6
185.13341	519.4
185.13475	35.0
187.14304	107.1
187.14441	448.6
187.1458	820.5
187.14717	923.7
187.14854	689.8
187.14992	297.4
189.08643	172.5
189.08783	571.9
189.08922	850.5
189.09062	764.1
189.09201	393.5
189.09341	31.2
189.12273	368.0
189.12413	920.2
189.12552	1203.8
189.12692	979.6
189.12831	436.9
189.15627	18.8
189.15767	380.9
189.15907	1448.8
189.16046	2674.1
189.16187	3699.0
189.16325	3064.6
189.16466	1833.2
189.16605	682.4
189.16745	188.2
191.17372	353.7
191.17514	1053.5
191.17656	1811.9
191.17798	2025.1
191.1794	1334.9
191.18082	608.0
191.18224	100.6
193.15141	132.6
193.15285	869.0
193.1543	1943.9
193.15573	3101.4
193.15718	3155.2
193.15862	2021.3
193.16005	956.3
193.1615	212.4
195.13393	242.4
195.13539	628.9
195.13686	704.1
195.13832	447.1
195.13979	116.1
197.14575	186.3
197.14725	506.2
197.14873	1441.6
197.15021	2659.5
197.1517	3773.0
197.15318	3371.2
197.15468	2074.9
197.15616	847.6
197.15764	172.1
199.14302	144.7
199.14453	330.6
199.14604	711.7
199.14755	689.8
199.14906	433.6
199.15056	140.4
201.1236	270.8
201.12512	641.9
201.12666	674.2
201.12819	433.4
201.12973	133.6
203.13698	110.0
203.13853	346.2
203.14009	617.0
203.14165	657.6
203.14319	296.8
203.17429	362.5
203.17584	966.4
203.1774	1281.8
203.17896	1008.7
203.18051	612.5
203.18207	98.9
205.15234	36.6
205.15392	397.1
205.1555	787.6
205.15707	912.9
205.15866	671.7
205.16023	262.8
205.19022	303.7
205.19179	790.2
205.19336	1029.7
205.19495	853.7
205.19652	428.6
205.1981	56.8
207.09702	147.7
207.0986	461.0
207.1002	668.9
207.10181	388.2
207.10341	237.1
207.16743	70.8
207.16904	658.7
207.17064	1370.9
207.17223	2049.6
207.17383	1812.5
207.17543	1091.7
207.17703	462.4
207.20425	266.4
207.20586	720.6
207.20746	1080.5
207.20906	1090.8
207.21066	731.3
207.21227	257.8
209.18636	287.1
209.18799	659.0
209.18961	664.9
209.19124	427.2
209.19286	143.4
211.14268	204.1
211.14432	561.0
211.14597	765.5
211.14761	667.5
211.14926	349.2
211.15091	90.7
211.16245	63.3
211.16409	555.2
211.16574	1102.9
211.16739	1436.4
211.16904	1096.5
211.17068	624.1
211.17233	93.6
211.96205	113.0
211.96371	409.0
211.96536	710.7
211.96703	720.9
211.96867	421.3
211.97034	119.8
213.15831	155.5
213.15997	482.2
213.16165	672.2
213.16331	372.1
213.16499	199.7
217.11731	189.3
217.11903	573.0
217.12074	798.2
217.12247	731.9
217.12418	438.4
217.1259	116.1
217.15167	103.4
217.15338	439.2
217.15511	927.3
217.15681	1125.1
217.15854	862.2
217.16026	352.1
221.12584	111.6
221.12761	498.0
221.12936	841.7
221.13113	898.6
221.1329	627.7
221.13467	230.9
221.14702	185.4
221.14879	629.0
221.15056	1012.5
221.15233	1063.1
221.15408	735.5
221.15585	260.1
225.12123	165.7
225.12305	644.1
225.12486	1039.7
225.12668	1053.9
225.12849	680.9
225.13031	207.9
225.1557	30.8
225.1575	385.7
225.15932	753.7
225.16113	864.9
225.16295	618.7
225.16476	203.7
229.15326	181.2
229.15512	360.0
229.15698	683.1
229.15884	526.0
229.16071	193.9
231.17038	198.0
231.17226	356.4
231.17415	626.6
231.17604	446.8
231.17792	148.1
231.20245	5.7
231.20435	358.1
231.20624	825.5
231.20811	1116.6
231.21001	1023.4
231.2119	617.2
231.21378	174.9
235.10526	282.3
235.10718	657.9
235.10912	820.6
235.11105	653.1
235.11299	288.0
235.16331	150.9
235.16525	564.1
235.16719	885.2
235.16913	822.5
235.17107	452.3
235.173	125.7
243.16844	211.4
243.17049	338.7
243.17252	414.8
243.17456	561.6
243.17659	308.0
245.21532	176.4
245.21738	743.6
245.21944	2303.2
245.22151	4433.2
245.22357	6619.2
245.22563	6373.5
245.22769	4047.2
245.22975	1878.1
245.23181	434.8
249.1562	178.7
249.15831	512.8
249.16043	724.1
249.16254	672.3
249.16464	300.5
249.17732	243.3
249.17943	714.2
249.18155	1041.9
249.18365	971.8
249.18576	575.0
249.18788	163.2
249.21323	110.0
249.21533	533.8
249.21745	878.5
249.21956	897.5
249.22166	599.7
249.22379	217.1
253.11314	98.5
253.1153	419.9
253.11746	786.9
253.11963	993.7
253.12178	883.9
253.12395	511.5
253.12611	113.1
253.15205	307.9
253.15422	650.0
253.15639	808.5
253.15854	676.5
253.16071	264.7
253.92799	274.2
253.93018	632.4
253.93234	668.2
253.93451	472.9
253.93669	169.6
255.20145	24.6
255.20364	524.1
255.20583	1092.1
255.20802	1573.5
255.21021	1308.2
255.21239	617.5
255.21458	54.1
258.15543	164.9
258.15765	514.4
258.15988	710.2
258.16211	612.1
258.16434	231.1
263.22372	309.9
263.22601	999.5
263.22833	3726.2
263.23062	9243.9
263.23291	15222.9
263.2352	17536.0
263.23749	12348.3
263.23978	6653.0
263.24207	1964.0
263.24435	514.2
263.24667	250.7
267.16519	164.6
267.16754	726.7
267.16986	1209.2
267.17221	1421.1
267.17456	971.8
267.17691	374.7
273.20911	125.8
273.21152	643.5
273.21393	2293.9
273.21637	4217.7
273.21878	5812.5
273.22122	4780.9
273.22363	2802.1
273.22607	962.1
273.22849	196.3
277.20673	191.7
277.2092	667.3
277.21167	1121.3
277.21414	1233.5
277.21664	897.0
277.21912	353.6
281.18137	200.9
281.1839	778.4
281.18643	1155.5
281.18893	1243.8
281.19147	800.9
281.194	261.0
281.23465	213.5
281.23718	687.7
281.23972	2412.7
281.24225	4508.8
281.24478	6372.4
281.24728	5347.3
281.24982	3126.5
281.25235	1074.3
281.25488	170.2
283.1637	244.4
283.16626	687.3
283.16882	879.1
283.17139	638.6
283.17395	187.4
291.18643	138.6
291.18909	485.2
291.19177	720.5
291.19443	634.6
291.19711	421.7
291.19977	287.1
291.21033	95.4
291.21298	424.9
291.21567	466.2
291.21832	1056.7
291.22101	4175.8
291.22366	13609.8
291.22632	24414.7
291.229	33551.4
291.23166	28100.3
291.23434	16929.8
291.237	6612.9
291.23969	1842.4
291.24234	547.8
291.245	339.7
299.1907	107.1
299.19348	493.0
299.19626	777.4
299.19904	730.1
299.20181	380.7
305.20053	111.8
305.2034	499.7
305.20627	777.5
305.20914	716.9
305.21201	374.5
305.23386	88.0
305.23669	896.8
305.23956	2190.3
305.24243	3565.5
305.2453	3840.5
305.24817	2590.4
305.25101	1326.9
305.25388	387.2
305.25674	42.8
309.17496	60.5
309.17786	563.3
309.18079	1132.6
309.18372	1218.6
309.18661	860.7
309.18954	416.6
309.19537	8.8
309.1983	453.2
309.20123	787.7
309.20413	735.6
309.20706	387.7
309.20996	21.1
309.22726	278.2
309.23016	1514.6
309.23309	5498.0
309.23602	10280.5
309.23892	14745.1
309.24185	13085.2
309.24478	8070.3
309.24768	3436.4
309.25061	969.4
309.25354	304.0
323.18817	162.3
323.19131	732.6
323.19443	1443.8
323.19754	2034.4
323.20065	1651.2
323.2038	914.8
323.20691	218.3
323.24298	137.0
323.24609	923.5
323.24921	2345.2
323.25232	3867.8
323.25546	4200.0
323.25858	2826.2
323.26169	1451.4
323.2648	516.0
325.95392	85.9
325.95709	443.5
325.96024	712.7
325.96341	719.2
325.96655	334.0
327.2373	133.8
327.24048	716.3
327.24365	2531.7
327.24683	4626.3
327.25	6367.9
327.25317	5202.0
327.25638	3049.1
327.25955	1043.2
327.26273	188.2
341.12683	410.0
341.13019	955.9
341.13358	1205.0
341.13696	922.4
341.14035	330.9
341.16064	261.4
341.16403	969.7
341.16742	1984.8
341.17081	2673.9
341.17416	2127.3
341.17755	1366.2
341.18094	279.2
341.19788	1057.3
341.20123	4698.9
341.20462	7862.8
341.20801	8772.0
341.2114	5895.3
341.21478	4241.5
341.21786	10212.0
341.22125	25210.3
341.22464	41542.3
341.22803	45623.9
341.23141	30163.8
341.2348	15212.2
341.23819	4063.8
341.24155	1212.9
341.25131	2037.0
341.2547	9180.5
341.25809	19730.5
341.26147	30846.8
341.26486	30726.7
341.26822	19193.0
341.27161	8860.8
341.27499	2503.4
341.27838	1069.5
341.28177	770.3
341.28516	134.5
341.35019	138.7
341.35358	547.0
341.35693	897.4
341.36032	914.1
341.36371	586.6
341.3671	169.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037Q
PEPMASS=341.267728
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -54.0115; sirius atomic difference: -3C, -2H, -1O; buddy atomic difference: -3C, -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037Q
SCANS=2070
ADDUCT=[M+H]+
EXACTMASS=340.26042830693603
FORMULA=N/A
SPLASH=splash10-0536-3921000000-ff148c8ee845f63c1d24
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.88427	1122.8
54.53898	1007.8
55.0184	3885.0
55.05476	11168.1
57.03399	5233.7
57.07042	7206.3
59.04964	974.0
60.36001	1000.3
62.06049	1500.5
65.53555	1026.5
67.05465	20208.5
67.1756	955.2
67.96956	1148.7
69.0322	1207.8
69.03388	5035.1
69.07028	26671.1
70.06551	2360.4
71.04954	8983.4
71.08583	5296.0
72.08116	6740.6
75.0449	1058.5
79.05454	13078.6
80.05769	1273.7
81.03381	3009.9
81.07014	62124.4
81.63306	1135.2
82.07343	2368.7
83.04934	6130.4
83.08336	2354.1
83.08574	28113.9
84.05261	1265.4
85.02853	5935.6
85.065	11448.7
85.10128	1455.3
86.06841	1175.7
86.09661	10637.8
90.78062	1203.5
91.05434	11215.2
93.07004	46605.2
93.86851	1110.0
94.07339	3842.4
95.04923	10997.0
95.08567	46865.2
96.08898	5008.0
97.06501	8246.9
97.10136	17629.0
98.10459	1197.9
98.45908	1247.0
99.04419	4429.8
99.08067	9888.1
100.18759	1286.1
100.27527	1085.5
101.0598	4614.0
105.03365	38357.6
105.07005	21793.2
106.07349	1897.0
107.04942	3794.3
107.08218	2390.1
107.0857	44468.3
108.08884	2732.4
109.06519	10655.3
109.10135	45492.2
110.06814	1298.2
110.10463	4128.0
111.04408	2190.8
111.08059	18926.6
111.11697	3280.9
112.08396	1659.5
113.05984	5116.2
113.09639	1772.2
115.07555	2058.5
116.26709	1096.2
117.07002	5139.8
119.08572	26754.2
120.08913	3256.1
121.06507	3574.0
121.10136	38166.5
122.10462	1586.1
123.08064	11581.3
123.117	24405.7
125.05994	3359.5
125.09625	19833.2
127.0755	4259.9
127.11193	2843.1
129.07002	3354.6
131.08572	16979.7
132.1021	4793.7
133.06487	1789.9
133.10136	29414.1
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135.117	25961.7
136.12038	3348.7
137.05995	2002.5
137.09642	14894.0
137.10123	2083.1
137.13254	9832.1
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139.11189	10339.6
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141.12761	1604.9
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143.10696	2329.3
143.1364	1127.4
144.8309	1196.6
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147.11707	25651.3
148.12025	2072.4
149.05983	1313.3
149.09644	11764.3
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151.07552	3670.4
151.11182	10891.1
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152.04529	1071.7
152.07079	13467.6
152.11446	1187.1
153.09122	10867.5
153.12776	4131.1
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155.14352	1614.9
155.71463	1222.2
157.08609	1400.8
157.10147	9329.9
159.0804	2304.4
159.1171	28286.8
160.12051	2825.7
161.09639	10146.1
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163.07558	60225.6
163.11209	6895.1
163.14825	5337.8
164.33247	1288.2
165.09135	6469.9
165.12775	4115.3
166.08679	1684.5
167.10712	6921.8
167.14297	2164.1
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169.1013	4791.8
169.12239	3177.7
170.08145	1600.6
171.117	19121.8
171.13756	1074.1
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173.11749	3626.3
173.13274	15206.3
175.07567	3501.4
175.11223	7063.0
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176.15167	1441.6
177.09109	2459.6
177.12117	1216.9
177.1275	6491.8
177.16396	4026.7
178.0582	1399.9
179.10678	12773.9
179.14325	2083.8
179.18004	1361.5
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182.12614	1488.0
183.10098	2012.8
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185.0957	1246.2
185.1174	7030.7
185.1326	12028.5
186.13652	1424.3
187.11215	2382.1
187.13318	1833.3
187.14835	8021.1
189.11232	2145.5
189.12733	2963.6
189.16399	9350.8
191.10686	4329.6
191.14319	1686.4
191.17932	2831.7
193.08571	1432.7
193.12239	11563.1
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195.11711	1610.4
195.13773	2555.1
197.11766	8118.9
197.13228	6854.2
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199.14824	11258.8
200.15204	1943.7
201.12769	2003.9
201.16402	4426.7
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203.14262	2932.0
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205.12227	2010.3
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209.19102	1322.2
211.13257	2148.2
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213.12772	8523.4
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214.16762	4484.9
215.12798	5153.4
215.1433	2666.3
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217.19547	1751.3
219.13835	2984.5
221.15439	2024.4
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225.149	3182.8
225.16425	3029.3
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227.17969	3906.9
229.15848	2412.0
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235.16983	2069.3
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241.15906	2905.5
241.19505	2679.8
243.17435	2857.5
245.15393	4540.5
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245.22682	2441.2
247.16956	4684.9
247.20569	1916.4
249.18529	5403.6
253.15839	1544.1
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255.17529	2466.0
257.19073	3395.3
259.16959	2657.7
261.18536	2966.5
263.20026	2195.6
270.22977	1395.3
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273.18549	12829.6
274.18863	2351.1
275.20111	11591.6
277.14404	1531.6
279.21078	5857.0
281.17307	1723.0
281.22641	11555.4
282.22974	4929.1
287.16425	1854.8
287.23697	2316.8
289.18051	6262.8
289.21677	5418.8
289.2529	2526.6
291.19553	12759.7
292.20013	2441.8
293.21176	4030.3
304.23605	1651.0
305.17511	3796.2
305.21188	11219.9
305.22751	4960.9
305.24722	13236.4
306.21426	1554.2
306.27957	3595.1
307.19031	7916.4
307.22696	4872.2
313.10715	2230.7
323.22159	5566.7
323.23767	9492.0
323.25897	5068.4
324.24008	1369.3
324.28958	6446.1
325.20071	1753.8
325.23837	2259.8
325.29388	1522.7
340.24869	1689.2
341.10278	4509.4
341.19324	3803.4
341.24808	95665.8
341.31705	10130.7
342.25104	24699.5
343.0748	1967.4
343.26346	2558.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037R
PEPMASS=342.249759
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -53.0294; sirius atomic difference: -7C, -7H, 5N, -2O; buddy atomic difference: -7C, -7H, 5N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037R
SCANS=2071
ADDUCT=[M+H]+
EXACTMASS=341.242459406504
FORMULA=N/A
SPLASH=splash10-0006-1988000000-c81562aca2f09d1541e9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.96881	1823.2
55.05492	5078.7
59.94185	2018.9
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63.7793	2133.4
67.05489	18954.8
68.05783	2312.7
69.03401	5682.5
69.07047	5149.7
79.05463	11565.5
81.07036	73726.8
82.07366	13634.1
83.08592	39417.4
84.08907	4093.3
85.06517	12375.3
85.56192	2451.1
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88.95991	2067.2
91.05465	14617.8
92.05798	3083.0
92.662	9021.5
93.07018	43478.8
94.07358	9839.9
95.04919	2900.7
95.08581	69225.8
96.08929	16454.3
97.06505	5245.6
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99.08067	4177.4
105.06997	68509.0
105.07658	3535.8
106.07342	15124.9
107.08564	121227.0
107.09298	4173.5
108.08894	38924.9
109.06548	2797.8
109.10121	36973.5
110.10445	13697.9
111.08069	20174.0
112.08402	3420.1
117.06975	15243.1
118.07355	3854.4
119.0777	2009.9
119.08551	73775.5
120.08856	22617.1
121.10114	64145.7
122.10462	28722.2
122.5152	2576.4
123.08066	16332.0
123.11658	16536.4
125.09605	3264.5
126.25031	2317.4
127.07506	4194.3
129.06973	4264.8
131.08539	51081.5
132.08853	21109.2
133.10106	76673.4
134.10411	24540.1
135.0807	2787.1
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136.12004	16901.1
137.09583	3335.5
139.07495	4573.5
141.09084	12567.3
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144.08888	5097.7
145.10104	72796.7
146.10416	30607.2
147.10443	3306.1
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148.11996	69036.3
149.09561	5218.4
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161.09563	11017.0
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164.11487	9935.5
165.09103	3989.4
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171.11659	48162.1
172.12012	29226.2
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174.13538	40891.9
174.7401	2631.1
175.14774	40568.5
176.15068	17067.4
177.05562	3110.7
177.09027	3991.8
177.12769	2741.3
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179.10654	43519.4
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181.12213	14275.8
182.12529	3607.9
183.11742	5275.1
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185.13223	53099.6
186.13577	31055.2
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188.15114	30456.3
189.12752	9110.2
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190.13155	3445.2
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191.10684	10462.7
192.11049	3016.5
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194.12573	5456.0
195.11703	5134.4
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198.13554	23232.9
199.1479	62025.4
200.15103	50453.4
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203.14188	2732.3
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219.13713	4311.3
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221.15367	13375.0
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227.17882	29413.5
228.14668	18127.9
228.18253	25612.5
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230.16185	28293.6
231.13721	38624.4
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245.15413	22120.2
246.15535	23734.6
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248.17146	19534.1
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250.16675	12042.2
251.17909	9072.3
252.18327	4073.6
253.19443	22321.5
254.16364	3483.6
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254.20175	174879.7
255.18117	2979.9
255.20627	196405.9
256.21329	41164.0
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260.17148	34139.8
262.18906	3156.4
263.17746	3264.0
264.18329	5305.6
265.19519	3882.9
266.19775	3066.8
267.17346	3870.2
268.17654	9753.1
270.19232	2666.1
271.16763	2737.8
271.20593	4814.6
272.17267	2985.0
272.20868	10703.4
273.18478	13413.8
274.18759	12451.7
279.21106	12363.3
280.21338	32255.3
281.19046	8468.4
281.22549	106182.7
282.19528	11447.3
282.22919	174072.2
285.1842	10422.3
286.18719	12820.4
287.20044	3270.4
288.20364	4171.4
295.24146	9997.0
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300.20352	4064.7
305.22623	52776.0
306.2291	112324.1
306.26349	4438.0
323.23639	128465.1
324.23959	282321.2
341.2468	508764.5
342.25	1091305.5
343.25577	17106.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037S
PEPMASS=342.249759
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -53.0294; sirius atomic difference: -7C, -7H, 5N, -2O; buddy atomic difference: -7C, -7H, 5N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037S
SCANS=2072
ADDUCT=[M+H]+
EXACTMASS=341.242459406504
FORMULA=N/A
SPLASH=splash10-0006-1988000000-83d04d536355b24ebe8f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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88.34562	2020.0
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92.66214	8887.5
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94.07391	9418.0
95.0489	2813.2
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96.0892	16399.9
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97.10115	4552.3
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105.06957	65483.3
105.07677	3424.8
106.07368	14812.7
107.0859	118881.8
107.09325	3913.2
108.08916	38357.7
109.06565	2779.2
109.10126	36942.0
110.10467	13504.3
111.08099	19683.8
112.08354	3262.4
117.06971	15237.3
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121.10165	61079.6
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123.08109	15745.2
123.11686	16283.3
125.09582	3239.6
126.25025	2316.4
127.07495	4187.7
129.06943	4218.3
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132.08891	20623.1
133.10138	75459.5
134.10432	24374.4
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136.11998	16890.8
137.0965	3207.8
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147.1039	2984.7
147.11734	135724.6
148.11937	66481.1
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150.13667	9944.7
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162.13596	38261.7
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190.13229	3386.6
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194.12526	5414.9
195.11664	5108.0
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198.13637	22584.1
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237.16335	2584.7
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272.17334	2974.6
272.2074	10398.8
273.18542	13305.6
274.18597	11913.1
279.21008	12163.4
280.21246	31805.1
281.18958	8269.6
281.22501	105771.4
282.19397	10887.2
282.22971	173313.3
285.18484	10354.4
286.18777	12751.5
287.20062	3269.2
288.20496	4094.7
295.24066	9908.5
296.2435	16418.5
300.20511	3968.7
305.2254	52296.8
306.22858	111890.4
306.2644	4280.9
323.23553	127376.1
324.24078	278034.7
341.24466	489594.9
342.25104	1080564.0
343.25735	16737.5
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037T
SCANS=2073
ADDUCT=[M+H]+
EXACTMASS=341.36635381
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=355.265594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -40.0136; sirius atomic difference: 1C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037U
SCANS=2074
ADDUCT=[M+H]+
EXACTMASS=354.25829400000003
FORMULA=N/A
SPLASH=splash10-0a4j-0952000000-e179166e60140ef2b0b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Shimadzu
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037V
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=27.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037V
SCANS=2075
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FORMULA=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037W
PEPMASS=357.263367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -38.0158; sirius atomic difference: -3C, -2H; buddy atomic difference: -3C, -2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037W
SCANS=2076
ADDUCT=[M+H]+
EXACTMASS=356.256066699219
FORMULA=N/A
SPLASH=splash10-0ac9-4911000000-6a57511e27c98e6618cf
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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339.25461	1209.4
340.19138	2962.1
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341.26807	1597.7
359.25833	3027.2
373.45834	1384.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037X
PEPMASS=357.264123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -38.0151; sirius atomic difference: -3C, -2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037X
SCANS=2077
ADDUCT=[M+H]+
EXACTMASS=356.256823334819
FORMULA=N/A
SPLASH=splash10-06ej-3912000000-f89682887561fcdb905b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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141.09122	1855.8
143.07083	1704.2
143.08578	3772.8
145.10135	9419.6
147.08052	3406.8
147.11703	11720.2
148.0761	1246.2
149.09657	5846.5
149.13268	10190.3
151.07555	2357.5
151.11174	7487.1
153.09111	3615.9
153.12749	2977.3
154.1219	1440.6
155.08562	2254.3
155.10716	5805.1
157.08649	1320.0
157.10146	4982.6
159.07979	1153.4
159.11708	8833.9
161.09636	4365.6
161.13257	7817.7
163.07549	4200.2
163.11183	7440.4
163.14828	4051.8
164.1152	1253.0
165.05487	1222.7
165.09119	9196.1
165.12761	4327.3
166.08653	50783.6
167.07043	2024.9
167.10698	3860.7
167.14368	1830.6
168.49724	1310.5
169.08629	3186.8
171.11705	7667.2
173.09621	2313.2
173.133	7214.3
174.13641	1297.7
175.11214	6225.4
175.1483	5307.8
177.09126	2495.0
177.12758	4751.3
177.16382	4869.2
179.0705	3007.9
179.1071	6254.4
179.1795	1767.3
181.12274	4295.4
183.10196	1728.8
183.1172	1498.7
185.1326	3690.3
187.1122	1667.6
187.14821	3928.3
188.10709	3269.4
189.09081	1749.3
189.12723	1999.5
189.16403	2241.0
191.10703	2355.2
191.14304	1286.6
191.17958	3968.1
193.08635	1242.2
193.12267	3466.4
193.15894	1933.4
195.13799	3916.6
197.13222	4294.3
198.09076	1409.9
198.14902	1446.3
199.11278	1517.6
199.14877	5409.7
201.16402	4267.0
203.14336	2090.6
203.17953	2840.2
205.19539	1887.8
207.13791	2404.6
209.13252	2503.0
209.15399	1306.5
209.19028	1945.4
211.14845	4345.5
213.16388	2571.6
214.08754	1311.2
214.12308	2469.9
215.14302	2156.1
215.17961	2266.4
221.15424	4149.8
221.18982	1343.6
223.16998	2024.5
227.1436	2737.1
227.43159	1200.8
229.15895	3253.1
233.15428	4313.5
233.1906	1436.0
238.12262	4005.0
239.14311	1513.6
241.159	2056.2
243.21185	1451.9
245.22668	2120.2
247.17004	6360.4
247.18112	1283.8
253.08572	1813.9
253.19452	2378.9
257.22791	1079.9
259.16949	1578.0
265.18033	2774.5
267.11319	1754.2
269.08127	1932.9
269.15341	2675.2
269.16663	1487.3
271.18066	3136.2
275.20087	2075.2
275.23688	1269.5
277.18048	1608.0
277.19458	1511.1
277.21677	2318.2
279.06561	9484.5
281.22729	1699.3
285.22174	1756.2
286.97455	1335.7
287.16388	1185.4
293.08142	5959.9
294.08502	1808.4
297.07623	3903.5
303.16006	1735.3
303.23178	11799.5
304.23596	3150.7
305.1748	3315.3
305.21115	3328.1
305.22885	1436.4
305.24792	4667.1
311.17523	1440.6
313.19189	2101.2
320.23059	1528.0
321.07639	4299.2
321.22385	2268.2
321.24277	13284.7
322.07886	1916.1
322.18094	2126.2
322.24716	2598.4
323.18475	2116.9
323.23764	3460.0
323.25711	2542.7
339.08676	21186.2
339.23273	4899.0
339.25314	3163.7
340.09073	4943.4
340.15762	1553.7
340.19135	4149.7
341.17776	3150.7
341.24817	12344.5
358.20294	2172.1
358.36798	2812.0
359.18222	2052.6
359.2576	6580.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037Y
PEPMASS=357.278276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -38.0009; sirius atomic difference: 1C, -2H, -3O; buddy atomic difference: 1C, -2H, -3O); potential ISF; spectral match to CCMSLIB00005464860, "(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037Y
SCANS=2078
ADDUCT=[M+H]+
EXACTMASS=356.27097555
FORMULA=N/A
SPLASH=splash10-0a4j-0931000000-462cb79ebf04cda7c7bd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07013	294.0
91.0535	219.0
93.06979	563.0
95.08411	548.0
99.04147	101.0
105.07021	359.0
107.08448	668.0
109.10196	325.0
110.0997	79.0
115.05188	80.0
119.08494	582.0
121.10014	676.0
123.11578	85.0
131.08485	318.0
133.10039	1290.0
134.10397	162.0
135.07835	117.0
135.11696	539.0
136.11891	100.0
137.09348	102.0
137.13245	90.0
143.08415	128.0
145.10118	524.0
146.10506	201.0
147.11595	1216.0
148.11949	130.0
149.09718	107.0
149.13243	603.0
153.09247	106.0
155.08644	95.0
157.1028	368.0
159.11496	805.0
160.12152	192.0
161.13202	781.0
162.13591	125.0
163.11369	151.0
163.14833	269.0
165.09155	94.0
167.10434	95.0
169.103	135.0
171.1165	473.0
173.13216	512.0
174.13097	85.0
175.1106	135.0
175.14661	643.0
177.12636	221.0
180.04851	96.0
183.1158	133.0
184.12013	80.0
185.13158	402.0
187.11218	91.0
187.14601	140.0
189.12766	110.0
189.166	92.0
191.10832	135.0
193.12024	241.0
195.13651	182.0
197.12862	175.0
199.14833	731.0
201.16341	799.0
202.16698	90.0
203.14494	98.0
205.15782	112.0
209.15381	117.0
211.14874	196.0
213.12207	79.0
213.16318	306.0
215.18053	596.0
217.19681	80.0
223.14627	97.0
225.16	118.0
227.17859	334.0
229.19374	240.0
231.13651	168.0
233.1534	114.0
235.16844	102.0
237.16916	100.0
239.179	326.0
241.16362	93.0
241.19267	85.0
243.21049	146.0
245.15625	130.0
247.16826	428.0
249.18408	116.0
254.19543	160.0
259.16986	121.0
261.18451	486.0
263.19879	188.0
264.18152	79.0
275.19882	159.0
279.20874	345.0
281.23013	278.0
305.22488	189.0
321.25381	136.0
323.24097	77.0
340.27637	79.0
341.2467	1061.0
342.24924	95.0
357.27631	1405.0
358.28381	112.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000037Z
PEPMASS=357.279337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -37.9999; sirius atomic difference: 1C, -2H, -3O; buddy atomic difference: 1C, -2H, -3O); potential ISF; spectral match to CCMSLIB00005464860, "(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000037Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000037Z
SCANS=2079
ADDUCT=[M+H]+
EXACTMASS=356.27203711
FORMULA=N/A
SPLASH=splash10-0a4j-1931000000-20278a833d34f33a3c9b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03571	77.0
79.05428	176.0
81.06938	720.0
83.04794	97.0
83.08443	204.0
85.06251	95.0
91.055	266.0
93.0704	784.0
95.086	1278.0
97.06459	90.0
97.09972	122.0
99.04413	182.0
101.05967	172.0
105.07015	1368.0
107.08633	1257.0
108.08969	251.0
109.0661	88.0
109.10116	1348.0
110.10316	96.0
117.07043	81.0
119.08496	1372.0
120.08742	102.0
121.1015	1112.0
123.079	360.0
123.11705	147.0
127.07413	198.0
131.08444	539.0
132.09007	212.0
133.06859	102.0
133.10103	1563.0
134.10597	112.0
135.1174	1515.0
136.11803	92.0
137.09654	204.0
141.0912	236.0
143.08652	234.0
144.09073	143.0
145.10095	1046.0
146.1058	238.0
147.08749	101.0
147.11655	2179.0
148.12067	143.0
149.0968	303.0
149.13226	1179.0
150.13634	206.0
153.09233	102.0
155.08459	158.0
157.10152	486.0
158.108	138.0
159.11703	1162.0
160.1216	322.0
161.09805	87.0
161.13358	1603.0
162.13695	250.0
163.11131	267.0
163.14711	599.0
164.14876	96.0
167.10712	171.0
169.09868	214.0
170.10904	97.0
171.11623	544.0
172.12468	216.0
173.09564	80.0
173.13159	870.0
175.1125	275.0
175.14827	703.0
176.14784	149.0
177.12938	423.0
179.10905	208.0
181.12137	289.0
183.11832	282.0
185.1346	642.0
187.14893	769.0
188.1512	99.0
189.16455	313.0
190.16702	116.0
191.14395	197.0
193.12424	153.0
195.13828	242.0
197.13252	213.0
198.14421	77.0
199.14854	834.0
200.15221	81.0
201.16498	1148.0
202.1666	129.0
203.1757	149.0
205.12248	125.0
207.13985	236.0
209.12628	130.0
211.15028	338.0
213.12875	321.0
213.16423	724.0
214.16876	88.0
215.14778	130.0
215.17998	1257.0
216.18289	198.0
217.19463	246.0
221.15396	88.0
223.1488	102.0
223.16811	180.0
225.1631	240.0
226.1671	76.0
227.17979	172.0
228.18027	124.0
229.15924	129.0
229.19366	417.0
230.19753	99.0
231.13637	214.0
233.15457	178.0
235.16997	203.0
237.16382	129.0
239.1777	407.0
241.1973	127.0
242.19366	78.0
243.21182	467.0
245.15733	121.0
247.16924	649.0
248.17242	102.0
249.18356	218.0
250.16351	101.0
250.1868	76.0
253.19656	84.0
254.20203	365.0
255.18443	119.0
257.23007	94.0
259.16986	190.0
261.18497	815.0
262.18716	106.0
263.20291	270.0
272.17648	82.0
273.181	135.0
275.19977	254.0
276.20178	78.0
277.21533	120.0
279.2114	96.0
281.22952	215.0
283.20499	93.0
287.20343	99.0
295.24289	134.0
301.21463	117.0
305.22995	85.0
309.25397	110.0
321.25821	205.0
323.23401	105.0
337.25696	135.0
339.27295	219.0
341.24921	1132.0
342.26257	82.0
355.2641	611.0
356.26505	224.0
357.27789	1608.0
358.28464	561.0
359.28189	103.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000380
PEPMASS=357.278712
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -38.0005; sirius atomic difference: 1C, -2H, -3O; buddy atomic difference: 1C, -2H, -3O); potential ISF; spectral match to CCMSLIB00005464860, "(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000380
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000380
SCANS=2080
ADDUCT=[M+H]+
EXACTMASS=356.27141240000003
FORMULA=N/A
SPLASH=splash10-01ot-1931000000-fe75fb8105fb8e4d1a6e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05345	147.0
81.06849	178.0
85.03075	100.0
91.04916	81.0
93.06942	448.0
95.08565	653.0
96.09161	118.0
101.05936	145.0
105.04578	76.0
105.07062	535.0
107.0846	487.0
109.10113	373.0
111.0835	108.0
119.08624	551.0
121.06458	76.0
121.10123	409.0
122.10326	81.0
123.12146	113.0
125.09965	82.0
129.07039	116.0
131.08534	232.0
133.10144	770.0
135.08061	121.0
135.11681	494.0
136.12045	123.0
143.08456	327.0
144.09204	164.0
145.10161	769.0
146.10378	161.0
147.11612	795.0
148.12186	79.0
149.13385	207.0
151.11485	111.0
153.09088	148.0
157.10182	311.0
159.11702	1110.0
161.13113	779.0
163.1479	181.0
167.10684	96.0
169.10013	131.0
171.11555	583.0
173.13257	513.0
175.10902	88.0
175.14742	326.0
181.12498	117.0
183.11536	96.0
185.13165	484.0
186.13908	98.0
187.14743	476.0
189.16562	187.0
193.12288	143.0
195.11896	113.0
197.1302	174.0
198.13789	109.0
199.14789	553.0
200.15236	101.0
201.16533	441.0
205.12271	96.0
207.13792	173.0
209.15079	90.0
210.13742	78.0
211.14436	145.0
213.12875	212.0
213.16391	680.0
214.16766	264.0
215.14882	155.0
215.17747	259.0
221.15215	111.0
225.16393	126.0
227.17793	207.0
229.14969	173.0
229.19157	129.0
231.13925	203.0
232.14359	86.0
233.15468	94.0
235.16707	95.0
237.16402	85.0
239.17659	320.0
241.15938	77.0
241.19394	120.0
243.17616	123.0
245.14897	131.0
247.16827	195.0
253.19557	102.0
254.20424	198.0
259.16833	216.0
261.18457	284.0
273.18304	146.0
281.22495	297.0
282.23135	132.0
305.22461	150.0
323.23813	171.0
341.24951	1264.0
342.25424	105.0
355.26443	553.0
356.26505	194.0
357.27728	141.0
358.28638	168.0
359.18268	80.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000381
PEPMASS=357.279031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -38.0002; buddy atomic difference: 1C, -2H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000381
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000381
SCANS=2081
ADDUCT=[M+H]+
EXACTMASS=356.27173136
FORMULA=N/A
SPLASH=splash10-0006-0954000000-b9a8eaa1e8935b612329
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07339	107.0
93.06832	93.0
95.08588	255.0
105.06898	174.0
107.08675	222.0
108.08864	93.0
109.10237	119.0
110.10576	77.0
119.08546	195.0
121.10185	169.0
131.08372	124.0
133.10152	220.0
135.11476	87.0
137.13283	79.0
143.08603	77.0
145.10194	308.0
147.11638	195.0
148.1227	105.0
157.10106	226.0
159.11568	448.0
160.12033	135.0
161.13261	368.0
163.11113	100.0
169.09785	141.0
171.1169	457.0
173.13385	295.0
183.11852	86.0
185.13342	234.0
187.149	118.0
192.55002	82.0
197.1302	234.0
199.14949	330.0
201.1617	143.0
211.14784	113.0
212.15199	92.0
213.12421	280.0
213.16678	506.0
214.17107	108.0
215.13989	80.0
227.18167	175.0
229.1606	95.0
231.13748	114.0
233.15498	133.0
239.18126	344.0
240.18326	76.0
247.16711	160.0
254.2043	176.0
259.17371	205.0
279.21466	103.0
281.22681	420.0
285.18774	87.0
305.22665	216.0
323.23166	167.0
341.24753	1778.0
342.25186	263.0
357.28757	197.0
359.25775	102.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000382
PEPMASS=358.201652
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -37.0775; sirius atomic difference: -2C, -11H, 1N, -1O; buddy atomic difference: -2C, -11H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000382
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000382
SCANS=2082
ADDUCT=[M+H]+
EXACTMASS=357.194352141287
FORMULA=N/A
SPLASH=splash10-0597-4943000000-faf425c5274d109a702f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01839	3385.5
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60.04495	2246.6
62.06053	3481.5
65.41858	1051.3
67.05463	20876.2
68.05791	1483.7
69.03387	8101.2
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70.06557	1782.6
71.01317	1071.4
71.04954	12118.0
71.08585	6782.3
72.04469	1940.9
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73.06511	1661.4
74.0604	5121.3
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81.03369	4813.5
81.0677	2921.2
81.07011	64844.3
81.07191	1216.6
82.07343	4171.0
83.04931	13100.6
83.08572	15464.7
84.06744	1110.5
84.08091	5460.9
85.0285	2929.1
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86.06033	1297.9
86.09664	13150.4
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93.06995	36229.6
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153.0912	8919.4
153.12762	5162.5
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157.08612	4449.4
157.10138	9080.6
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183.10188	2603.8
183.11671	1440.2
184.11234	2779.2
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185.11719	4017.4
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186.09172	1365.2
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191.17955	3900.0
192.11017	1569.8
193.086	3170.8
193.1226	7129.5
195.10226	2992.7
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197.1328	3946.2
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199.11232	1602.3
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200.12868	1984.9
201.07819	1580.7
201.12738	2664.6
201.16383	4805.8
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203.14287	4077.6
203.17935	1701.3
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210.14905	2197.9
211.09631	1315.9
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213.12729	3451.9
213.16399	9333.8
214.12271	30584.1
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248.16525	4337.9
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254.11771	3769.5
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269.22672	2030.3
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277.18008	3429.6
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279.12616	3421.7
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284.1301	1405.4
284.15115	1359.3
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285.2218	2717.9
287.16403	6228.3
287.20074	3855.3
287.23706	2107.1
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289.17987	13054.8
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294.18469	3090.3
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297.13635	14582.0
298.13959	3596.7
303.23215	13154.1
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304.23611	6330.9
305.17493	8235.7
305.21112	2730.3
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305.24768	10980.5
306.21317	1718.5
307.15479	6142.9
307.1911	9859.9
312.19562	1659.0
321.20657	1853.4
321.24225	8243.4
322.18054	41361.6
322.19858	1837.9
322.24753	2871.5
323.18439	15169.4
323.20276	1825.1
323.22159	2922.3
323.23782	3227.5
323.25858	7427.3
324.18811	1786.9
325.16415	1758.7
325.20193	2753.1
339.207	2562.2
339.25275	3795.8
340.19098	111258.2
340.24872	1429.9
341.19443	28139.1
341.24802	24037.7
342.17145	1471.3
342.19467	1646.5
342.24866	3140.5
357.22263	2232.8
358.07224	1894.3
358.20181	16969.0
358.23907	2320.6
358.25949	3927.2
359.11267	1714.0
359.20319	4148.8
359.25671	1967.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000383
PEPMASS=358.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -37.0192; sirius atomic difference: -4C, -3H, 1N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000383
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000383
SCANS=2083
ADDUCT=[M+H]+
EXACTMASS=357.2527
FORMULA=N/A
SPLASH=splash10-0a4i-7937000000-6a8a4a487a18c3fc88a3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01849	3429.8
55.05473	22026.4
55.86507	1556.2
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71.04953	12460.0
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73.06496	1916.8
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76.03952	19313.8
79.05441	23964.6
81.03367	2343.5
81.07008	631894.7
82.0735	13286.8
83.04923	3990.0
83.08563	48667.5
85.02853	158742.7
85.06496	24766.1
87.04409	3216.9
90.05515	1970.0
91.05421	15280.5
93.06998	40867.2
95.08557	588510.5
96.08886	13493.3
97.06484	12723.3
97.10124	22136.2
99.0442	4177.2
99.08043	15670.0
101.02322	1909.6
101.05969	2473.1
103.03912	4167.9
105.06989	32956.8
107.04903	3225.1
107.08559	47287.6
108.43038	1970.2
109.06504	6471.5
109.10123	49476.7
111.04412	3438.0
111.08054	10035.8
111.11704	2811.0
113.05962	4112.0
113.09591	4038.0
115.0752	2185.8
117.06982	11335.3
119.08569	46366.7
121.06494	4085.7
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122.10447	2583.6
123.04413	2560.2
123.08074	14005.4
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131.03397	7157.2
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162.13554	8394.9
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165.09114	10298.9
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191.14314	2917.7
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195.13698	4058.8
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199.14821	64278.6
201.12737	7819.5
201.16414	12672.9
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203.10684	9387.3
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207.13808	11240.4
209.13339	4149.5
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215.14331	10130.7
215.16241	5325.7
215.17972	12035.6
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217.15877	3070.1
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221.15396	11889.6
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224.1528	2358.9
225.12709	2478.5
225.16383	7167.3
227.14378	13153.9
227.17853	19699.9
229.15857	8893.9
229.19318	2203.1
231.13829	59641.9
233.15385	18285.8
235.14937	2561.1
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239.17902	17109.5
241.15875	22958.0
241.19547	7624.8
243.17406	3759.1
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245.15344	20210.3
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251.14253	3196.2
251.18076	2437.0
254.20259	15488.7
257.15329	2630.7
259.1691	37979.3
259.19684	2557.9
259.20526	1993.4
261.18427	2848.6
262.18515	2595.6
263.16321	5811.6
265.19333	2682.7
267.17389	3314.9
269.15408	12803.1
273.1842	9684.4
275.20053	3802.1
277.17914	3329.6
279.2103	34040.4
281.17514	2200.2
281.22586	65361.7
285.18396	9700.3
287.16379	22916.8
287.19965	9479.7
294.91525	2245.1
295.24146	7146.1
299.18411	56768.3
303.19366	2308.7
305.17496	26428.0
305.22693	32816.2
323.18851	10233.4
323.23657	89286.3
341.24783	576875.1
357.16589	3853.3
357.24127	3781.3
357.2818	19993.6
358.25891	945551.6
359.18738	47481.4
359.26074	116987.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000384
PEPMASS=358.277638
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -37.0016; sirius atomic difference: -6C, -3H, 5N, -2O; buddy atomic difference: -3C, 1H, 1N, -3O, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000384
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000384
SCANS=2084
ADDUCT=[M+H]+
EXACTMASS=357.27033832
FORMULA=N/A
SPLASH=splash10-0006-1429000000-4ec2c10dcade0782e383
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08572	85.0
85.09971	41.0
87.04668	24.0
91.0546	33.0
93.07004	86.0
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105.06964	24.0
109.10219	63.0
111.11757	21.0
119.08592	74.0
121.10188	33.0
123.11256	41.0
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133.02612	27.0
135.11542	27.0
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137.05455	33.0
137.12207	45.0
141.12718	36.0
147.11472	84.0
148.11865	30.0
151.06918	36.0
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155.09029	45.0
159.04575	36.0
163.11043	37.0
165.12509	50.0
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175.08118	28.0
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179.14322	45.0
179.17668	23.0
181.15503	22.0
184.07251	118.0
185.07741	38.0
189.05153	22.0
199.15282	28.0
201.16043	29.0
203.18289	36.0
214.17992	35.0
217.19313	38.0
225.13879	24.0
228.98302	32.0
240.10422	55.0
241.52861	14.0
245.21017	51.0
253.99319	23.0
263.2392	64.0
264.24738	51.0
271.48495	37.0
276.01077	20.0
276.65427	114.0
281.22949	71.0
295.26154	30.0
305.2308	27.0
313.67154	41.0
319.3483	33.0
323.24179	49.0
324.2403	41.0
331.22247	59.0
337.37292	22.0
340.20065	28.0
340.34045	36.0
341.25156	1295.0
342.17169	28.0
342.25443	217.0
342.61362	33.0
343.25305	32.0
344.72153	24.0
358.09296	23.0
358.27661	351.0
359.28772	23.0
360.29544	54.0
361.22281	16.0
361.72842	15.0
363.13553	17.0
467.12924	15.0
493.21848	18.0
686.20441	38.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000385
PEPMASS=358.278366
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -37.0008; sirius atomic difference: -3C, 1H, 1N, -3O, 1S; buddy atomic difference: -3C, 1H, 1N, -3O, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000385
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000385
SCANS=2085
ADDUCT=[M+H]+
EXACTMASS=357.27106608886703
FORMULA=N/A
SPLASH=splash10-07cs-9721000000-44676d13b0f831f952a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.15213	24.1
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57.21879	56.4
57.23891	33.3
57.2467	23.0
57.35463	21.2
57.41531	63.2
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61.01107	6833.1
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61.1225	37.6
61.13361	14.1
61.1483	39.8
61.20979	31.2
61.22337	41.7
61.32456	64.4
65.04941	24.2
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67.3645	19.0
69.03405	101.2
69.06997	8089.3
69.49009	7.2
69.50188	11.0
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70.07098	31.1
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73.15723	63.0
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77.03901	143.4
79.05494	179.0
81.06978	6046.3
81.12112	28.3
81.36245	24.1
82.07452	291.1
82.362	33.8
82.71403	62.8
83.04882	934.9
83.08546	7302.9
83.17297	35.3
83.26205	35.6
83.3293	97.0
84.04474	178.8
84.06543	11.8
84.08807	190.4
85.01051	303.2
85.06471	594.1
85.10122	1370.3
85.42712	42.1
86.09268	56.6
87.02634	936.1
87.1651	15.0
87.21346	8.1
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91.05406	1162.0
91.08882	36.2
91.44055	23.7
92.91035	46.8
93.07045	1286.5
93.11723	5.1
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94.09754	16.0
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95.08533	6295.6
95.28074	20.3
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95.64422	16.0
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95.89635	45.5
96.08495	32.3
97.06482	439.9
97.10094	5880.2
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97.2009	13.2
97.2392	39.3
97.27679	28.0
97.32411	17.6
97.34518	34.1
97.3896	51.4
97.53737	11.4
97.55	51.6
98.08135	12.7
98.41885	24.0
99.00233	54.2
99.02719	441.1
99.04277	301.8
99.08017	590.8
101.041	709.5
101.05957	549.5
101.09674	78.0
102.05353	15.3
104.10511	188.0
105.07141	350.5
105.18385	10.9
105.34953	40.7
107.05209	85.2
107.08486	1558.6
107.13234	9.2
108.04424	189.3
109.06301	361.9
109.10115	3309.6
109.19333	12.1
110.06924	196.8
110.1042	235.1
110.13268	10.1
110.24621	25.1
111.0805	798.4
111.11701	3274.9
111.28238	16.0
111.43961	26.0
112.09813	121.1
113.03327	72.1
113.05917	414.3
113.09849	356.5
115.05269	89.9
115.07527	566.7
115.11514	13.1
117.06792	117.8
119.01559	116.1
119.08482	2089.0
119.12609	41.2
119.28598	28.1
119.5596	23.0
120.08887	273.2
121.10107	1346.5
121.14285	39.0
121.55762	27.8
121.71766	10.2
123.08043	642.9
123.11696	3072.2
123.22295	14.8
123.47749	22.2
124.11927	66.3
124.95789	9.0
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125.13206	707.5
126.09934	67.1
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127.07613	398.9
127.10825	110.6
127.24539	20.3
127.94155	11.0
129.07213	66.7
129.11963	57.8
130.05287	111.3
130.09396	24.1
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132.12506	15.0
132.31303	25.0
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133.41533	12.1
133.67865	24.9
134.10281	106.3
135.1163	1986.0
135.2049	30.3
135.3902	39.6
135.44093	17.7
135.48064	61.1
135.52467	49.6
135.6727	13.7
136.11888	236.7
136.17665	6.0
137.09642	1269.3
137.13242	1307.0
137.17911	17.5
137.44194	22.1
139.11148	82.3
139.14789	379.0
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141.07367	228.9
141.09164	454.4
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143.10643	166.9
143.14175	119.2
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145.53142	5.2
147.11581	2694.2
147.16249	28.4
148.05867	603.1
148.1218	86.4
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153.07008	160.2
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153.12758	480.5
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157.01544	87.9
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159.63086	41.1
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162.1342	167.5
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164.14964	62.9
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165.20441	7.1
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169.10016	46.3
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171.13753	127.8
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190.16039	51.1
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191.17862	127.1
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193.15831	539.7
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193.24355	5.0
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199.11191	73.7
199.15263	1326.1
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199.23955	19.9
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200.17039	127.7
201.1665	84.0
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211.15028	387.1
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358.28162	273.1
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359.21881	300.7
359.29303	68.1
381.77402	63.6
392.54233	23.1
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403.07889	82.7
436.02264	39.6
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487.89047	6.0
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511.83221	13.7
577.67023	38.8
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685.7323	41.8
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896.76093	33.4
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996.86713	26.2
1010.57507	11.8
1033.79871	24.3
1156.2594	48.3
1189.12109	29.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000386
PEPMASS=358.27936
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.9998; sirius atomic difference: -6C, -3H, 5N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000386
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000386
SCANS=2086
ADDUCT=[M+H]+
EXACTMASS=357.27206008
FORMULA=N/A
SPLASH=splash10-052f-0339000000-219a4e6cf4fcaed52e41
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06779	24.0
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377.1871	18.0
452.22357	17.0
533.22375	14.0
555.22833	40.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000387
PEPMASS=359.137203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.142); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000387
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000387
SCANS=2087
ADDUCT=[M+H]+
EXACTMASS=358.129903115852
FORMULA=N/A
SPLASH=splash10-0c03-2409000000-e110fee46fa269b6e6ad
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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111.117	1824.5
115.08735	1194.1
115.28971	1109.1
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121.10137	7850.6
123.11704	7048.9
123.27726	1196.1
123.73692	1071.1
125.13259	1160.4
126.88307	1202.9
128.23357	1161.8
129.07002	2376.0
131.08583	3319.7
133.10126	5423.6
135.08067	1985.9
135.11685	3732.1
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137.13261	1580.5
141.09129	1800.7
141.26619	1203.0
143.0856	2524.0
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149.13261	2753.9
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360.33075	19735.3
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361.28564	22489.0
361.33313	1496.1
END IONS

BEGIN IONS
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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359.15012	1862.3
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360.19186	3029.4
360.25851	1979.9
END IONS

BEGIN IONS
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CHARGE=1
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB00000000389
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000389
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
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INCHI=N/A
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177.12747	8211.7
177.16426	3626.7
178.08688	1959.8
178.13123	1771.8
179.10706	4959.0
179.14334	4235.2
181.12256	5808.7
183.11754	2298.8
185.09647	3671.9
185.13283	15142.1
187.11185	1360.9
187.14838	6006.8
189.09134	3166.2
189.12784	4389.9
189.16426	4788.5
191.10687	3042.7
191.14323	1890.0
193.1227	4705.0
193.15929	1728.6
194.19112	1617.4
195.11707	2776.3
195.13837	5127.0
197.1331	2829.6
199.11214	2085.6
199.14822	13295.4
200.15172	2321.2
201.12796	1814.3
201.16397	1724.5
203.10674	3135.2
203.14342	2025.9
204.13882	1737.9
207.13818	4459.5
211.14891	3217.7
213.1275	14899.4
213.16388	16663.9
214.13116	2711.0
214.16747	3033.2
215.14368	2271.5
215.17973	2799.6
217.15964	1696.9
217.19518	2553.5
221.15428	6428.8
224.75726	1238.3
226.03258	13016.8
226.15956	1700.6
227.14381	5303.5
227.17987	6739.4
231.13849	9755.8
231.17438	3288.4
233.15411	4005.8
235.17006	4004.7
239.18005	1643.7
241.15892	2312.9
241.19562	4569.2
243.17412	1877.2
245.15407	3186.5
245.19049	11011.0
247.16962	3270.1
247.20634	1452.6
249.16449	1486.5
249.18468	6443.7
249.22163	1800.0
253.19489	1469.5
254.20332	4799.2
254.24831	1701.5
255.17426	7158.4
258.14877	1764.4
259.1694	2811.6
259.2063	3630.5
261.22134	1906.6
264.23233	3798.3
268.12073	2025.6
270.14874	5798.3
272.03775	2991.7
273.16125	1664.7
273.18506	8620.0
277.21664	38008.6
278.22028	6068.6
278.28522	1492.6
279.21118	5317.9
281.2261	11583.5
282.14926	4347.1
282.22983	4010.7
282.24344	2245.4
283.14484	1429.1
289.17947	1614.0
290.21179	5400.9
295.24393	1862.7
299.20154	1849.8
300.16034	4323.4
301.15472	16305.1
305.22659	5756.5
305.24695	2475.5
306.22971	1715.4
306.27942	11506.5
307.28262	2568.9
323.23712	15720.6
324.24005	4771.2
324.29007	209973.8
325.29352	45019.4
327.13397	9061.5
327.23691	1669.4
329.05951	8393.4
341.24802	90415.8
341.31662	176674.6
341.34656	2185.8
342.25125	21925.4
342.30014	12502.7
342.32004	39921.3
343.16565	1551.1
343.30371	2003.1
344.25861	25190.5
359.13672	10054.0
359.16068	3036.1
359.18869	12270.4
359.25702	7679.6
359.30383	2911.3
359.32721	127588.9
359.35043	3247.7
360.25882	1828.8
360.33044	28602.7
361.1763	6990.2
361.2854	42077.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038B
PEPMASS=359.188914
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0903; sirius atomic difference: -5C, -8H, 1S; buddy atomic difference: -5C, -8H, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038B
SCANS=2091
ADDUCT=[M+H]+
EXACTMASS=358.18161371666
FORMULA=N/A
SPLASH=splash10-08fu-4911000000-23ad0f441dc48e620e15
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.26371	1113.2
51.14563	1096.4
52.35521	1238.1
53.03905	1709.0
53.1936	1186.8
55.01844	7646.7
55.05479	44352.1
56.05816	1468.7
57.03405	5212.5
57.07042	18580.4
59.04961	1963.1
60.08123	1243.5
63.21896	1198.5
64.52929	1145.0
65.03901	2906.0
65.63432	1194.4
67.05465	111650.4
68.058	4122.7
69.03389	5174.8
69.07027	53994.5
70.06553	2744.3
70.07361	2158.4
71.04956	7252.2
71.08589	14995.4
71.93555	1334.4
72.08112	21765.7
72.089	1307.6
73.06506	3239.1
74.09685	2381.2
77.03876	2639.3
78.5262	1286.8
79.0545	79980.2
80.05785	4693.3
80.12202	1489.0
81.03375	3682.2
81.07014	160977.4
82.07352	8834.1
82.82919	1327.5
83.04936	8868.5
83.08575	59295.0
84.08916	2937.0
85.02859	12833.0
85.06498	14481.5
85.10139	7906.9
86.0319	1582.3
86.09654	1755.9
86.47155	1290.5
89.17081	1148.9
91.05435	48252.5
91.73671	1311.9
92.05769	3594.4
93.07005	161705.9
94.07338	11612.2
94.07793	1876.9
95.01633	1437.3
95.04929	11894.4
95.08566	114953.6
96.08898	9180.3
97.06494	17345.0
97.10133	24741.6
98.10451	2259.6
99.04411	2371.2
99.08057	12532.3
101.05987	2701.6
103.0542	1315.4
105.03368	137371.9
105.07005	53368.3
105.60931	1230.9
106.03712	5183.3
106.07335	3773.2
107.04929	4777.1
107.08569	113828.7
108.08894	6254.1
109.06498	9443.1
109.10136	87121.9
110.10471	5132.5
110.68958	1396.9
111.08062	18260.9
111.11707	4796.1
112.08393	1601.2
113.05985	3957.6
113.09629	3411.4
117.07001	14983.3
119.08574	62609.9
120.08904	4772.2
121.06504	6018.7
121.10135	93746.9
121.87302	1361.6
122.02728	1574.4
122.10468	10633.0
123.08063	12798.5
123.11697	29904.6
123.6903	1392.8
124.12058	2334.4
125.05995	1424.6
125.09632	14754.5
126.02208	6285.4
127.07574	3399.1
129.07008	10095.2
130.07355	1833.5
131.08574	34632.0
132.08897	1494.1
133.10138	59606.5
134.10457	5124.9
135.08066	7650.5
135.117	111387.3
136.06213	6788.8
136.12039	9976.8
137.09624	15930.2
137.13271	6835.6
139.07561	2746.8
139.11194	7337.3
140.11551	1795.2
141.09131	2310.2
143.08574	15692.9
145.06421	1472.7
145.10136	30426.5
146.1048	2633.0
147.08063	7216.1
147.11702	62166.9
148.12033	8036.6
149.06	1752.5
149.09636	10027.0
149.13275	68169.8
150.13611	8430.3
151.07539	3094.7
151.11186	9622.3
151.14835	3130.9
153.09117	5370.8
153.12758	3926.9
155.0856	2593.7
155.1069	9957.1
157.10141	13537.0
158.10468	2734.5
159.11705	50420.3
160.12021	7175.4
161.05975	2249.4
161.09618	6948.6
161.13271	51157.4
162.13615	6893.5
163.07558	402951.0
163.11191	9697.0
163.14839	18738.1
164.07895	24222.4
164.15126	1556.4
165.09108	1760.6
165.12769	17137.3
167.10689	7304.0
168.41327	1348.4
169.10118	9064.6
171.10182	2200.5
171.117	46102.7
172.12041	4133.2
173.11749	5353.8
173.12537	2707.3
173.13268	28655.5
174.13585	2773.7
174.61578	1372.9
175.07571	2650.6
175.11185	10084.6
175.14833	24583.5
176.11598	1330.4
176.15182	4409.6
177.09137	1574.5
177.12756	14451.0
177.16385	3757.1
179.10689	8177.6
179.1429	6729.8
180.14647	2004.3
181.10149	1437.0
181.1225	7854.5
183.11693	2345.2
185.13274	28698.7
186.136	5598.7
187.11186	2528.4
187.14838	10284.1
189.11256	2613.0
189.12726	6568.7
189.16367	4536.4
191.10657	2320.3
191.14326	2886.7
191.17961	1660.0
193.12231	8975.0
193.15929	4289.3
194.12677	1492.6
195.11705	4406.0
195.13828	11214.3
197.1328	7903.1
199.14838	32270.6
200.15129	4730.5
201.1638	4966.3
203.1434	4198.4
207.1382	7326.2
208.14162	1891.9
209.13304	2732.5
209.15367	2356.9
211.14888	3055.6
213.11749	1979.9
213.12761	34228.1
213.16397	25245.9
214.13106	5237.9
214.16745	3073.6
215.14345	5678.8
215.17944	2986.1
217.1951	4429.6
219.1389	1315.3
221.15399	10832.8
222.15753	1668.7
223.14853	4660.5
225.1642	3750.0
227.14325	4097.5
227.18002	9015.8
229.15884	2831.1
231.13824	19060.1
231.17461	4306.9
231.21109	4912.8
232.1423	2802.2
232.21419	1781.1
233.15378	7337.7
233.19125	1612.0
234.15736	2216.6
235.1698	7229.2
237.16418	1990.7
239.17993	2146.5
241.15961	2675.1
241.19527	11209.8
243.21117	3065.8
245.1541	5954.1
245.19029	2435.4
247.16968	7647.2
249.16394	3753.7
249.18501	3848.0
249.22145	2616.2
253.1951	6966.3
254.20244	5380.1
255.17455	2415.5
257.11758	2321.9
259.16983	6437.2
259.20612	14870.7
261.22186	3911.2
263.17899	2326.0
265.19397	2058.9
273.11255	5156.1
273.18555	4457.3
275.06982	1644.5
275.12784	1396.5
277.21649	78964.0
278.22	17556.2
279.21091	15710.9
280.21399	1860.5
281.22687	24246.7
282.23041	6526.7
283.20505	1492.3
285.185	1784.8
289.18045	1666.9
295.22757	4035.7
299.202	1606.8
305.22665	11474.8
306.23062	4139.2
313.25287	2223.8
323.16721	1994.2
323.23718	32683.6
324.24054	8587.5
324.28976	11116.5
341.24805	183149.0
341.31693	5948.4
341.36411	1597.5
342.25153	62067.2
343.25439	3353.4
344.25888	14033.8
358.25998	2231.2
359.13736	11112.5
359.18909	41474.2
359.25815	19603.4
359.32687	6439.6
360.14056	1386.2
360.19357	8774.2
360.25827	6466.1
360.33096	1874.2
361.28494	20463.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038C
PEPMASS=359.192669
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0865; sirius atomic difference: -3C, -12H, 2N, -1O; buddy atomic difference: -8C, -12H, 4N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038C
SCANS=2092
ADDUCT=[M+H]+
EXACTMASS=358.185368870823
FORMULA=N/A
SPLASH=splash10-0043-2973000000-360a351083f60e6b51f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.77031	941.5
54.58386	1124.5
55.05505	5136.9
57.07061	1653.5
67.05508	5864.8
69.07071	5005.1
70.06599	6106.4
71.04994	1896.9
71.08638	1189.3
72.08155	2449.3
75.55466	1022.4
79.055	5885.8
81.03397	1277.8
81.07004	17414.5
83.04974	1360.5
83.08565	7755.6
84.0817	5930.5
85.06556	5821.1
86.09653	23689.5
88.04003	1163.5
91.05502	7354.0
93.06994	9927.9
95.04994	2052.5
95.08564	21501.7
97.06551	2734.7
97.10176	1902.8
99.08148	4852.8
105.07012	10941.8
107.05	2472.0
107.08562	22157.8
108.08997	1440.6
109.06568	2374.0
109.10249	12274.6
110.06108	1432.4
111.08155	2155.5
112.11349	4860.9
113.04831	945.3
113.06064	1207.9
116.10831	1486.0
117.07102	1802.1
119.08586	12534.7
120.08183	1757.9
121.0661	1578.7
121.10152	15840.1
123.0737	1198.2
123.08206	6642.8
123.11749	3527.0
124.07579	18050.6
125.06052	1261.7
125.08511	4674.5
125.0978	5188.2
126.02366	6544.1
126.09142	10645.0
127.07671	1180.2
128.07191	1454.2
129.07066	1476.0
131.08582	12842.1
132.10378	5140.4
133.10306	11297.9
134.09644	9645.0
135.08224	6371.1
135.11719	10342.1
137.06136	2726.3
137.0983	6137.4
138.09311	5049.5
139.0769	2329.7
139.11234	1302.9
141.09236	1732.6
143.08678	2167.5
145.06631	1289.3
145.10135	11334.0
147.05658	1605.0
147.08141	2225.4
147.11714	14390.2
148.07681	1632.6
149.09747	4222.0
149.13452	5746.8
150.46436	1178.6
151.07651	2443.1
151.11319	1645.8
153.09259	2150.1
154.12387	1657.5
155.08766	1218.4
157.1011	8528.6
159.11699	20861.8
160.12238	1739.9
161.09836	2459.7
161.13246	11016.8
163.11388	2568.2
163.15012	1986.8
166.08646	20931.0
167.09219	956.7
167.10841	4654.2
169.08896	1384.7
169.10197	3691.7
170.11984	5132.1
171.08125	1206.8
171.11916	9974.2
172.13533	6813.6
173.09842	2600.7
173.13341	8260.7
174.09412	5847.1
174.13855	1673.2
175.04059	2595.2
175.09869	1639.0
175.1136	1386.6
175.15083	5353.5
176.10703	10583.9
177.09314	1461.5
177.12946	2384.4
179.07379	1415.3
179.1088	4335.4
180.10303	4078.8
181.12422	2460.4
182.11937	1551.4
183.11916	2424.8
184.12029	1806.0
184.13551	2687.9
185.13289	9219.9
187.11375	1454.8
187.15111	6929.2
189.05586	3339.2
189.09258	1637.1
189.16499	1743.2
190.1461	1614.9
191.07195	1800.7
191.14516	1338.4
192.10487	6850.1
193.12546	6422.3
194.11975	2353.4
195.12044	1907.9
197.13557	6285.1
198.15207	1405.5
199.15149	5988.4
201.13264	1220.0
201.16628	2257.9
203.14566	1413.4
204.05048	1531.9
205.16302	1225.6
206.11946	2524.3
207.14021	1580.7
209.13539	2274.7
211.15044	4026.2
213.12987	2561.5
213.16728	7596.6
215.07289	2339.4
215.14565	4812.7
217.16139	2292.6
218.12108	6444.4
221.15691	1271.0
227.14651	2401.4
227.18164	2206.1
228.02759	3335.1
228.04779	82136.4
229.16179	1673.5
230.12404	12122.3
231.14212	1864.0
233.08351	2049.9
233.15715	5106.6
233.1915	1306.5
234.1125	92137.1
235.11519	15821.0
236.09497	2719.2
236.12827	49679.4
236.16617	3025.7
237.16679	1225.2
239.18127	1374.0
241.19786	1349.2
243.15222	6498.7
244.14052	6052.5
245.15733	1754.6
249.16599	1733.6
251.14687	5529.0
253.15901	1412.5
253.19798	2027.8
254.20428	2376.1
256.04395	1373.6
259.17386	1640.5
259.20837	1721.9
261.18866	1571.3
263.18158	1235.3
269.15918	2457.8
269.19452	4787.9
271.17334	1924.5
273.16406	4939.4
274.05304	20656.0
279.14139	5330.6
279.21384	1700.3
281.22983	4520.8
282.20667	2304.0
283.17181	1461.0
289.18411	2683.0
291.14084	1884.3
291.17233	1558.5
297.1521	7463.8
297.22415	1799.6
299.20532	11266.8
299.23697	1581.8
300.20499	2124.1
301.15378	17812.2
301.1871	1273.0
305.22903	2505.2
313.22345	2398.1
315.16272	2348.4
323.23602	8216.6
324.21475	13126.4
324.29483	4516.3
325.22156	6208.7
341.24747	41840.0
342.18884	1927.9
342.22711	4594.3
342.26328	8484.5
343.0777	2017.9
343.15466	21619.7
343.19742	1822.7
346.70187	1295.9
358.33466	3781.5
359.19296	4208.2
359.26147	15649.0
359.33865	4030.7
360.19159	5113.2
360.26178	1964.1
360.31155	2058.8
361.09186	5826.2
361.17233	5837.7
361.20865	5669.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038D
PEPMASS=359.220521
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0587; sirius atomic difference: -5C, -12H, 6N, -3O; buddy atomic difference: -1C, -8H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038D
SCANS=2093
ADDUCT=[M+H]+
EXACTMASS=358.21322121825904
FORMULA=N/A
SPLASH=splash10-059f-7912000000-2f6b20c44051ca0ea495
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03948	3995.8
55.01871	4081.4
55.05503	8567.3
57.03445	7011.2
59.67899	2484.5
67.05501	15135.9
69.07072	8736.1
70.06573	16161.4
70.06936	12918.4
71.0499	4287.1
72.0814	25541.3
79.05481	16117.4
81.07046	16938.6
83.04997	4132.4
83.06107	3242.6
83.08635	4630.8
84.04507	7508.6
84.08122	12695.0
85.02921	4296.7
85.06516	6912.3
86.09696	59998.3
87.10023	5275.7
91.05471	22870.9
93.07053	15624.7
95.04971	6842.9
95.08606	13468.8
96.6128	2862.9
97.06593	4745.1
99.08086	14731.2
105.07022	23555.9
107.04967	4626.4
107.08617	13194.4
109.06538	5205.1
109.10176	6716.7
116.07055	2764.2
117.07027	12456.9
119.08586	17080.4
121.10143	9715.3
123.08126	3011.6
127.07573	4770.1
129.07014	9320.6
129.10208	3363.1
131.08588	16401.4
132.10229	2927.1
133.06531	2784.3
133.10144	9252.1
134.32008	2525.9
135.0808	3733.4
135.11757	3012.1
137.06044	2635.1
137.09627	6163.4
139.12463	2429.4
141.06956	6622.7
141.10291	2454.5
143.08603	13320.1
143.11794	7863.5
145.10138	12368.4
147.08023	4406.0
147.11658	5817.8
149.09561	3151.8
155.0854	9481.3
155.1066	5215.3
157.1011	12588.3
159.08015	2944.6
159.11655	12329.6
161.09602	3605.5
161.13255	5449.5
166.08704	2666.3
167.08554	3819.5
168.09442	2839.2
169.10143	8312.4
171.08101	2829.8
171.11659	16694.3
173.13266	8110.4
175.14857	2379.3
177.0894	5102.9
179.08542	2555.3
181.10101	5724.5
183.11554	6384.8
185.13312	10272.0
187.1487	5524.5
189.12494	5846.2
197.13283	5866.9
198.4109	2287.3
199.1487	7402.1
200.13974	6254.0
201.12556	2377.2
209.13408	3641.1
211.11076	2929.8
211.14896	3961.9
213.12682	5122.5
213.16376	6749.3
217.12218	3097.1
225.12691	2631.7
225.16483	2797.4
228.13449	8259.4
231.13861	3922.4
233.15297	4178.8
239.17995	5891.6
242.14987	4531.0
245.15363	4149.2
269.15298	3525.0
281.22803	5387.1
305.2265	3130.5
323.20081	5828.9
323.23856	6378.1
341.21222	7321.6
341.24799	58918.5
359.18118	3724.7
359.21939	15837.5
359.26114	19752.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038E
PEPMASS=359.224213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.055; sirius atomic difference: -1C, -8H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038E
SCANS=2094
ADDUCT=[M+H]+
EXACTMASS=358.216912646484
FORMULA=N/A
SPLASH=splash10-0a4i-4911000000-f8d9ef43fa73a145e690
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.23373	712.6
53.13171	569.5
54.97517	674.8
55.01846	1663.0
55.05478	4591.6
56.16547	636.3
57.03402	3526.7
57.07045	3212.7
57.29936	658.5
60.04494	3643.0
64.44418	624.2
67.05466	10277.1
69.03379	2946.6
69.0703	15584.7
70.06559	1358.6
70.07352	707.7
71.04953	4228.6
71.08594	1577.7
72.08119	3358.1
74.76377	727.1
75.02688	810.9
79.05452	6514.4
81.03378	1294.2
81.07016	33452.9
82.07347	3755.6
83.0494	4311.8
83.08582	6251.5
83.67081	697.4
84.08103	4256.7
85.02865	1669.5
85.065	1451.1
86.09668	9855.0
87.04423	1356.5
91.05432	6640.3
93.0701	16656.7
93.28621	730.1
94.83504	624.2
95.04932	6414.8
95.08575	33045.0
96.08913	993.0
97.06519	8336.4
97.10152	5456.9
98.1171	710.4
99.0443	1297.5
99.08072	9323.9
100.07585	722.3
101.05994	1183.5
105.07019	14481.2
106.07384	887.8
107.04942	3889.6
107.08581	17374.9
108.08943	1274.2
109.0652	13120.8
109.10155	22509.3
110.10486	1748.5
111.04463	3211.6
111.08098	5409.2
111.11726	3060.7
113.06017	3202.3
117.07009	5396.5
119.08598	11707.2
120.08123	951.1
120.08961	945.0
121.06523	5283.4
121.1017	26607.5
122.10521	1473.6
123.08095	4471.2
123.11729	12087.8
124.12064	1233.7
125.06011	5238.7
125.09663	4082.0
127.07593	3317.5
128.07108	1185.5
129.0704	5307.5
131.08615	12642.6
132.08943	1039.7
133.06531	1214.6
133.10179	12656.2
134.10532	1165.3
135.08112	4466.7
135.11742	14900.7
136.08461	783.7
136.121	1393.2
136.73976	909.0
137.06039	1804.2
137.09679	6689.7
137.13313	9677.4
139.0762	1176.8
139.11234	4065.5
141.05511	886.8
141.0704	1846.0
141.09164	1250.4
143.08618	7095.5
145.06538	1265.8
145.10175	9328.6
146.10498	1089.7
147.08087	1699.8
147.11736	9465.1
148.1208	1197.3
149.06049	979.7
149.09634	5565.5
149.13278	10909.4
150.13643	1225.7
151.07578	3747.5
151.11208	3400.3
151.14879	815.2
153.09116	2879.1
153.1281	1197.2
155.08566	2842.9
156.08969	755.4
157.10159	8327.4
158.10504	744.1
159.08093	1169.6
159.11714	10510.4
161.09651	3445.4
161.13287	7837.2
163.0755	1336.3
163.11209	4699.6
163.14847	4651.2
165.05493	1011.9
165.09134	5224.2
165.12796	1312.7
166.08665	1093.3
167.07016	872.2
167.08589	2760.3
167.10713	3382.2
167.14336	1180.3
169.08652	979.0
169.10167	4245.6
169.12239	976.3
171.11728	6540.7
173.09673	3088.8
173.13321	5447.3
175.07547	957.2
175.11241	3742.9
175.14876	4946.0
177.09192	1268.5
177.12807	3281.5
177.16434	8897.2
178.16782	994.1
179.10745	3442.2
181.10176	4867.3
181.12291	5106.0
183.04413	1120.9
183.11748	1786.9
184.3159	889.4
185.13356	7216.1
187.11253	3284.7
187.14905	4080.0
188.11581	1025.2
189.12813	3708.9
189.1644	4818.7
191.10762	1519.9
191.18002	3135.9
193.12325	2819.5
195.11812	1164.1
195.13887	5989.4
196.14182	1163.8
197.13345	4679.9
199.1129	4342.5
199.14919	4225.9
201.16469	786.1
203.14355	1114.1
203.17979	989.0
207.1749	1023.3
209.11797	723.1
209.13324	3196.0
209.15408	1434.0
211.14891	963.8
213.12772	846.2
213.16483	4219.0
215.1795	780.6
217.1227	3030.5
217.159	1412.8
217.19482	856.7
219.138	1293.0
221.07973	779.2
221.1335	1031.2
223.11137	908.8
223.14871	1093.2
223.17009	1000.1
225.12746	1274.4
225.16438	1030.8
227.1433	1505.3
231.13817	1804.5
233.15379	1118.3
235.17021	1317.6
237.1638	936.9
237.18538	1320.7
239.18048	950.8
244.04337	3162.3
245.15402	1473.2
245.22728	1188.6
249.18515	6229.2
251.14351	1311.4
251.17943	848.8
253.15825	856.1
259.16968	902.9
261.18539	3174.4
261.22165	1247.6
269.15552	836.6
269.18906	745.1
271.16971	3586.0
281.17587	820.2
281.19165	982.6
281.22748	3116.1
287.23758	1298.5
289.18057	1721.1
289.21643	1575.5
299.0928	923.2
299.20111	1196.9
305.17517	1240.0
305.19144	1311.4
305.21091	1665.7
305.23077	1325.1
305.24799	13063.9
306.25128	4702.8
307.19138	3767.6
307.22754	1264.9
313.21698	1112.1
323.2377	2847.4
323.2587	5295.4
341.17569	877.3
341.21191	3864.9
341.24805	11884.7
342.17078	1259.3
342.25061	1685.6
358.23752	969.4
359.07663	2828.8
359.14771	1116.0
359.18378	3677.7
359.22183	3805.7
359.25809	1313.9
360.22113	4205.8
360.25409	5822.5
360.27469	1147.7
361.16125	3317.8
361.19699	1461.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038F
PEPMASS=359.257229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.022; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038F
SCANS=2095
ADDUCT=[M+H]+
EXACTMASS=358.249928799739
FORMULA=N/A
SPLASH=splash10-0006-0769000000-ef6c82e963d46198feb3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0548	49443.7
81.07047	138688.3
82.59177	3621.0
83.0861	88468.3
85.0652	17843.9
91.05465	59578.5
92.23399	3857.6
93.07036	136273.9
95.05002	7428.8
95.086	165598.9
97.06516	5890.9
97.10159	11217.8
99.08114	7732.2
105.07024	188012.9
107.08591	221085.3
109.06527	6872.2
109.10152	110990.9
111.08063	17342.3
113.05977	7526.0
115.05472	5715.4
117.07023	31115.2
119.08575	190290.5
121.06538	4912.0
121.1013	127109.0
123.08068	13796.4
123.11693	48735.5
125.06008	6935.4
127.07568	13455.7
128.06178	4851.8
129.0701	18520.4
131.07811	2546.4
131.0856	121085.1
133.10126	191357.2
135.08026	34587.8
135.1069	7934.8
135.11687	127364.0
135.1272	6298.1
137.09607	13957.9
137.13293	6002.9
139.07539	7082.7
141.09151	4263.3
142.0779	4805.0
143.0752	7308.2
143.08551	78403.5
144.0937	8799.4
145.10115	241386.3
147.11681	234646.4
149.09648	19850.6
149.13255	74658.5
151.07571	4476.2
151.11258	7097.1
153.09093	32306.0
155.0854	17365.6
156.09286	10506.8
157.10129	135088.0
158.10847	4971.0
159.11685	506482.3
161.09587	17144.8
161.13246	233414.1
163.11179	20195.2
163.14818	30611.6
165.07173	4616.7
165.12796	19112.7
167.08591	6485.2
167.10638	33130.0
169.10115	170752.0
170.10947	5280.5
171.08038	18873.9
171.11681	677981.4
172.12459	5310.1
173.09633	10954.0
173.13249	200904.6
175.11182	22152.3
175.1481	82236.2
177.09059	5234.4
177.12772	18426.0
177.16335	6978.1
179.10655	49271.2
179.37434	3879.0
181.10121	13635.3
181.12224	24554.9
182.10947	4916.0
183.11699	51049.6
184.1246	6207.7
185.13246	315360.4
187.11218	6059.6
187.1481	118981.0
189.1275	15547.4
189.16362	43596.6
191.10655	39988.0
191.14293	6559.6
193.12224	82198.8
195.11679	125217.4
195.13736	21595.4
197.13257	153790.7
198.13913	6510.0
199.11099	11551.6
199.1481	443776.2
200.15559	5676.5
201.12721	26875.5
201.16391	61090.9
203.14282	12783.5
203.18022	5205.3
205.12224	15403.6
207.119	6379.6
207.13823	48791.3
209.13231	40208.6
209.15166	9495.9
211.14795	95032.7
213.12766	687222.4
213.16335	533024.8
213.17934	12049.7
215.14302	68804.1
215.1785	38611.7
217.1232	8218.5
217.15878	13244.3
219.13797	21263.7
221.13223	11869.1
221.1535	27389.6
223.14842	84386.0
225.16325	48372.9
227.14406	85148.1
227.1792	168552.0
229.15858	43964.6
229.1945	5479.1
231.13791	508020.8
231.17476	19602.6
233.15369	151812.8
235.14795	18021.6
235.16963	13570.1
237.16399	44620.9
239.14304	7152.3
239.17935	116290.7
241.13576	6863.1
241.15857	80940.4
241.19493	39601.3
245.15363	133267.5
247.16928	132881.7
249.16382	46239.3
249.18681	6944.6
250.17119	4862.4
251.17958	20682.6
253.1595	11489.8
253.19466	40489.4
254.17639	8352.5
254.20284	151589.0
255.17479	28534.5
255.21001	16385.8
257.15399	9965.9
259.16919	202848.8
261.18414	13607.4
263.17978	35545.4
265.1955	18416.5
266.20163	4092.5
267.17395	28069.4
267.20663	4998.9
269.18887	5201.8
271.16858	14879.6
273.18475	58930.2
277.19608	11987.9
279.21063	345976.8
281.2261	635899.7
285.18466	47228.1
287.20163	23044.5
290.20197	9443.3
295.2066	10333.5
295.24088	70368.0
299.20062	41376.5
299.23444	8248.6
305.2262	353493.9
309.56363	4094.9
313.21967	6182.5
313.25278	16831.1
323.23694	853923.9
326.2211	9482.8
327.13586	4771.2
341.24753	5265369.5
357.1423	4433.7
359.258	593234.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038G
PEPMASS=359.255716
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0235; sirius atomic difference: -5C, -4H, 2N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038G
SCANS=2096
ADDUCT=[M+H]+
EXACTMASS=358.24841605
FORMULA=N/A
SPLASH=splash10-0a4i-0639000000-21c7a1d6d971c28d2900
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.73234	24.0
81.06841	18.0
97.09993	22.0
97.50457	33.0
99.0437	25.0
99.07621	25.0
105.06446	21.0
107.04553	16.0
107.08294	19.0
109.09669	19.0
117.07112	20.0
119.08577	20.0
120.07787	29.0
121.06303	33.0
121.09988	25.0
122.10233	24.0
124.9854	19.0
129.06847	23.0
130.07028	18.0
131.08492	46.0
132.09196	34.0
133.10178	30.0
135.11143	21.0
137.09351	23.0
137.12183	22.0
139.07141	78.0
139.10287	23.0
141.08809	47.0
143.07971	29.0
144.08481	26.0
145.10039	49.0
146.05496	13.0
147.11288	60.0
149.0939	31.0
150.05832	21.0
151.0498	28.0
151.07036	19.0
154.81245	25.0
155.04874	25.0
155.08368	19.0
155.13805	23.0
157.08328	24.0
158.10574	25.0
159.0815	46.0
159.11348	113.0
160.11646	34.0
160.36795	15.0
161.13402	49.0
163.07512	25.0
163.10681	26.0
163.14316	30.0
165.10698	18.0
167.10829	27.0
169.10406	21.0
171.11269	61.0
173.08768	22.0
173.13072	113.0
174.09451	13.0
175.07614	20.0
175.14256	22.0
177.07927	32.0
177.12495	42.0
178.06689	28.0
179.61855	38.0
180.09793	16.0
181.06694	19.0
181.09998	31.0
182.08588	22.0
184.20944	33.0
185.12891	25.0
185.20497	18.0
186.13779	28.0
187.14357	33.0
195.13148	22.0
196.06023	17.0
198.12518	52.0
198.88004	18.0
199.14537	11.0
202.21634	22.0
207.13795	18.0
211.15038	27.0
213.11931	23.0
217.09607	27.0
220.12462	20.0
221.11554	24.0
221.13431	23.0
222.66589	13.0
223.15169	22.0
225.16252	28.0
225.20163	19.0
227.08932	27.0
227.18217	21.0
228.59805	31.0
231.17226	19.0
235.13165	26.0
237.14563	24.0
237.18103	18.0
238.16144	22.0
241.20741	35.0
244.12891	39.0
245.13553	13.0
246.80786	15.0
247.16489	18.0
253.17162	26.0
255.16457	22.0
257.0705	29.0
257.16492	43.0
257.18649	34.0
259.1716	23.0
259.19296	24.0
261.21823	28.0
263.1955	22.0
264.76675	17.0
265.87619	18.0
268.09619	39.0
271.15771	20.0
275.20312	21.0
277.19339	11.0
278.21991	19.0
279.16663	20.0
279.22687	22.0
280.21371	23.0
281.22797	45.0
285.07611	26.0
285.17673	17.0
289.16888	30.0
294.20804	22.0
295.2319	38.0
298.81516	11.0
299.17175	24.0
301.12585	20.0
303.15414	22.0
303.23703	38.0
304.18268	66.0
305.16693	15.0
305.20148	43.0
305.23419	22.0
307.16617	25.0
309.12457	18.0
309.20746	27.0
310.21469	18.0
312.10941	23.0
312.73193	27.0
313.65994	21.0
318.67072	45.0
321.23334	63.0
321.44336	19.0
322.16696	23.0
322.20908	20.0
323.20007	46.0
323.2355	48.0
324.19836	51.0
324.23874	32.0
325.19299	21.0
327.15207	18.0
327.66653	21.0
329.24136	35.0
338.01343	23.0
339.20581	26.0
340.06784	17.0
340.23544	18.0
341.16687	20.0
341.24542	295.0
342.2511	64.0
343.19803	32.0
343.24417	15.0
348.13577	11.0
355.45453	23.0
357.19571	77.0
357.26358	56.0
357.30295	20.0
357.35364	172.0
357.43759	35.0
357.73853	13.0
358.19724	31.0
358.23944	33.0
358.28232	28.0
358.36688	299.0
359.18094	73.0
359.25659	226.0
359.36227	63.0
360.18112	21.0
360.22098	19.0
360.25903	139.0
360.35651	17.0
361.16174	26.0
361.25278	18.0
362.15808	20.0
362.19699	28.0
362.24182	21.0
362.66254	15.0
367.26962	20.0
373.41208	11.0
389.15601	16.0
397.14545	34.0
412.13034	19.0
433.16025	16.0
468.24283	22.0
490.3226	13.0
500.31696	18.0
514.24817	15.0
530.30347	19.0
534.31213	21.0
550.27686	26.0
565.3324	16.0
1733.81921	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038H
PEPMASS=359.258121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038H
SCANS=2097
ADDUCT=[M+H]+
EXACTMASS=358.250821368849
FORMULA=N/A
SPLASH=splash10-0006-0759000000-06eec96fc771cc0b29f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07063	7590.1
83.08619	3908.0
93.0701	4478.3
95.08603	10667.7
97.06549	2451.6
105.07022	11654.0
107.08574	6956.9
117.07143	2097.5
119.08574	5515.7
121.10159	6537.5
123.11722	2500.9
131.049	3739.5
131.08559	6223.2
133.1011	11743.8
135.117	6006.7
143.08595	4100.1
145.10162	10562.7
147.11694	11653.5
157.10135	7216.8
159.11662	23229.6
161.13237	5831.7
169.10135	5256.4
171.11679	29843.1
173.13214	11831.7
175.14832	3095.2
179.10739	4446.1
183.11668	3635.1
185.1324	15752.3
187.14835	5726.3
193.12267	2587.9
195.11713	5663.7
197.13228	4949.8
199.14873	21370.5
213.12762	26401.6
213.16357	25269.6
215.14336	2519.7
223.149	4037.0
227.14365	3705.7
227.17946	8203.7
231.13817	20348.2
233.15401	7062.2
238.47128	2522.4
239.17906	3009.3
239.35796	2539.3
241.15848	2696.0
245.15364	4367.4
247.16951	6849.3
254.20229	4527.5
259.16937	8194.6
279.20987	15777.3
279.4715	2572.8
281.22662	28059.7
285.18604	3469.7
299.20172	3263.5
305.22592	12396.4
323.23724	35165.0
324.28683	3746.0
341.24747	227624.8
359.2601	24792.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038I
PEPMASS=359.257955
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038I
SCANS=2098
ADDUCT=[M+H]+
EXACTMASS=358.250655012624
FORMULA=N/A
SPLASH=splash10-0006-0659000000-9fdff0b67e6a15a10ee1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07061	11536.1
83.08616	8183.7
91.05475	6424.6
93.07029	11209.0
95.08626	13057.8
100.82198	2363.5
105.0702	12371.0
107.08607	16409.3
109.1016	10423.9
112.44367	2330.4
117.07008	3462.6
119.08549	13164.9
119.43163	2501.2
121.10137	10763.0
123.11642	3647.8
131.08577	9661.8
133.10141	19379.3
133.13019	2339.0
135.11722	11425.3
143.0858	3428.6
145.10133	15616.9
147.117	11239.1
149.13297	3383.3
157.10109	7430.0
159.11688	32761.2
161.13293	13640.0
167.10625	2863.3
169.10094	13098.4
171.11693	49099.6
173.1331	12407.4
175.14772	5681.5
179.10622	4075.0
180.29086	2667.8
185.13271	23437.0
187.14803	9758.2
189.16443	3986.9
193.12212	5508.4
195.11705	9043.7
197.13292	11012.1
199.14825	41163.6
201.16429	4046.8
207.13794	3183.7
211.14871	7193.5
213.12772	47727.9
213.16324	40711.8
215.14313	5127.0
215.17989	2936.9
221.15265	2736.5
223.14896	5991.6
225.16515	5215.5
227.14247	5548.5
227.17931	13205.7
229.15797	2726.0
231.13829	36883.9
233.15404	10147.8
239.17957	6747.8
241.15982	3086.2
245.15392	6503.9
247.16927	13635.3
249.16544	3108.9
254.20259	11421.8
259.16916	17122.6
279.21152	22725.0
281.22641	51743.8
285.18542	3171.7
295.24219	5453.4
299.20181	6453.7
305.22656	24355.1
323.23706	70607.7
341.24765	413378.8
359.25812	45575.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038J
PEPMASS=359.256296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0229; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038J
SCANS=2099
ADDUCT=[M+H]+
EXACTMASS=358.24899568
FORMULA=N/A
SPLASH=splash10-0006-0329000000-7190b889a92d6ac57e06
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.06188	17.0
93.06826	20.0
95.08456	21.0
105.0685	19.0
107.49191	11.0
113.59483	45.0
119.08701	83.0
120.08174	18.0
121.09168	28.0
130.07785	36.0
131.08281	64.0
133.09662	25.0
138.70923	23.0
140.99373	23.0
143.08337	36.0
144.08664	20.0
145.09631	60.0
147.11171	22.0
149.13217	21.0
155.08472	23.0
157.10161	43.0
158.10768	17.0
159.11899	101.0
161.12996	17.0
163.07692	18.0
163.14505	41.0
163.4944	19.0
165.06824	26.0
170.10361	70.0
171.11484	256.0
173.13078	20.0
174.11609	26.0
174.13899	20.0
177.02841	32.0
179.10332	35.0
182.11099	22.0
183.11481	51.0
185.10355	28.0
185.14072	44.0
187.11049	26.0
187.13918	25.0
187.21219	32.0
187.88982	19.0
195.10927	22.0
196.13777	25.0
196.90439	31.0
197.13353	49.0
198.96901	23.0
199.14503	69.0
200.14314	19.0
202.58307	37.0
213.12341	128.0
213.16061	131.0
214.16359	21.0
222.11865	32.0
226.04616	29.0
227.14838	28.0
227.17786	25.0
231.13774	138.0
233.15015	52.0
235.16373	24.0
239.17854	150.0
240.17999	38.0
241.16238	28.0
244.20828	20.0
247.17632	31.0
250.19366	11.0
251.18398	12.0
253.19249	14.0
254.20143	15.0
255.22919	31.0
257.50937	28.0
259.17075	45.0
260.16635	30.0
261.18353	11.0
267.16635	15.0
269.1265	26.0
273.18451	21.0
276.19244	22.0
279.20853	22.0
279.94705	20.0
281.04999	19.0
281.19299	11.0
281.23102	107.0
287.20468	27.0
299.19305	28.0
299.24588	30.0
305.17984	27.0
305.23215	57.0
311.20639	27.0
313.18808	22.0
314.25092	25.0
317.14331	29.0
323.18961	22.0
323.23547	183.0
324.0033	33.0
324.22623	25.0
325.24719	18.0
330.62186	24.0
337.19022	29.0
338.64371	32.0
341.2457	1793.0
342.17682	22.0
342.25162	390.0
343.25507	137.0
347.00156	23.0
353.21985	30.0
357.16922	31.0
357.28043	272.0
357.35742	16.0
357.41437	15.0
358.28073	90.0
359.25671	653.0
360.2594	369.0
361.26059	39.0
362.23245	17.0
362.72034	13.0
447.21909	17.0
552.15619	61.0
562.40509	17.0
1664.3103	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038K
PEPMASS=359.256395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0228; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038K
SCANS=2100
ADDUCT=[M+H]+
EXACTMASS=358.24909484
FORMULA=N/A
SPLASH=splash10-052f-0439000000-d0dde752ce600979f59a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06637	28.0
93.06646	24.0
95.04837	46.0
95.08819	21.0
105.07166	14.0
107.08452	36.0
108.25957	14.0
113.10854	16.0
118.07682	21.0
119.08324	42.0
121.06134	26.0
121.09816	45.0
123.17165	18.0
123.39249	36.0
124.00158	23.0
126.01952	29.0
127.08051	13.0
127.952	45.0
129.06874	22.0
131.08722	75.0
133.07681	27.0
133.09889	101.0
135.0795	29.0
135.1151	49.0
137.09282	49.0
143.04778	25.0
143.08441	18.0
143.09917	24.0
146.10567	23.0
147.11499	35.0
151.10886	52.0
154.09402	18.0
156.12791	31.0
157.06648	19.0
157.10387	40.0
159.11612	211.0
160.12651	66.0
161.13046	81.0
163.10135	23.0
163.12213	28.0
164.08014	22.0
166.07314	18.0
168.03947	21.0
168.10944	21.0
171.11472	61.0
172.04373	27.0
172.12057	11.0
173.13356	151.0
174.98444	30.0
176.15288	21.0
177.12975	16.0
177.16527	16.0
178.04683	21.0
179.10789	27.0
180.10956	23.0
181.08405	28.0
181.12511	30.0
183.11244	45.0
184.16866	38.0
185.1277	97.0
186.08917	31.0
187.10994	20.0
187.14873	49.0
188.00253	15.0
189.16232	17.0
191.10593	23.0
192.09955	23.0
193.12057	21.0
196.16208	17.0
197.1349	30.0
198.14529	39.0
199.14835	87.0
199.98454	17.0
201.0759	31.0
201.12321	42.0
201.16545	33.0
201.99629	19.0
202.1655	12.0
206.13431	34.0
207.13258	32.0
209.13193	48.0
209.36591	18.0
209.78583	19.0
211.13643	19.0
212.11273	37.0
213.10284	26.0
213.17184	85.0
214.10413	31.0
214.16795	36.0
225.16229	19.0
227.1732	59.0
231.13597	25.0
233.15393	61.0
235.1412	22.0
236.15236	23.0
238.15091	23.0
239.18126	31.0
241.11249	19.0
241.16206	22.0
242.14117	32.0
243.1021	26.0
243.21501	20.0
244.17883	27.0
247.16278	22.0
257.11243	18.0
259.1665	39.0
260.20294	24.0
261.21811	15.0
262.17343	15.0
263.1796	27.0
267.20517	12.0
268.12817	20.0
269.07785	23.0
269.64984	20.0
271.11023	32.0
272.12875	11.0
273.17767	20.0
275.19476	28.0
277.83148	16.0
279.21808	20.0
280.96191	30.0
281.19067	41.0
281.22586	53.0
284.19733	19.0
285.14655	19.0
285.18585	22.0
285.61539	29.0
286.14038	24.0
286.30728	22.0
288.1954	22.0
289.15079	31.0
293.06186	27.0
294.26804	36.0
295.17703	29.0
296.24252	22.0
297.1456	31.0
298.16406	22.0
298.63477	26.0
299.19644	77.0
300.19763	14.0
301.15897	29.0
301.2131	26.0
304.14056	17.0
304.17502	48.0
305.22409	46.0
307.16101	62.0
307.25281	21.0
307.85181	30.0
308.12033	26.0
309.14658	28.0
313.22272	25.0
314.16354	27.0
315.12878	17.0
315.65491	27.0
318.75851	27.0
319.11093	38.0
319.17462	23.0
320.20856	30.0
320.66031	25.0
320.95868	19.0
323.20102	16.0
323.2341	119.0
323.4202	13.0
324.22958	23.0
327.20795	14.0
331.69406	19.0
332.20697	31.0
332.60263	12.0
333.2327	70.0
334.66379	18.0
338.67017	26.0
339.08475	13.0
339.23157	18.0
339.26431	45.0
340.15891	22.0
340.23203	19.0
340.62073	23.0
340.75821	37.0
340.90967	25.0
341.13718	20.0
341.16904	46.0
341.20255	118.0
341.24725	1450.0
341.42139	28.0
341.73825	25.0
341.85025	16.0
342.13202	23.0
342.15359	21.0
342.2099	46.0
342.25241	330.0
342.66528	27.0
342.76166	27.0
343.18335	88.0
343.23318	39.0
343.68408	13.0
344.2146	13.0
345.9053	26.0
348.16574	59.0
348.67493	32.0
354.81461	14.0
356.26382	17.0
357.06042	22.0
357.17056	39.0
357.20047	24.0
357.26971	38.0
357.60788	14.0
358.03952	18.0
358.06552	17.0
358.12735	20.0
358.16284	29.0
358.23764	16.0
358.29199	24.0
358.83923	24.0
359.07019	25.0
359.10788	33.0
359.15494	31.0
359.21564	31.0
359.25665	985.0
359.58884	31.0
360.19193	30.0
360.26279	167.0
361.17755	53.0
361.26303	42.0
361.68649	19.0
361.72113	27.0
361.8125	20.0
361.99457	16.0
362.23145	28.0
362.27863	18.0
363.22134	24.0
379.19443	16.0
394.12881	22.0
425.12961	21.0
445.17038	22.0
447.09128	37.0
471.67157	20.0
481.11642	33.0
494.43115	17.0
510.01559	20.0
518.08502	26.0
521.25238	11.0
552.33459	17.0
568.28778	19.0
647.12952	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038L
PEPMASS=359.258045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038L
SCANS=2101
ADDUCT=[M+H]+
EXACTMASS=358.250744616677
FORMULA=N/A
SPLASH=splash10-0006-0659000000-f510e76ae997eb2b1b58
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.4535	2370.4
81.0705	6237.1
83.08618	5388.6
90.97753	2736.4
93.07049	7968.8
95.08601	11114.2
105.07032	9369.1
107.08575	9701.8
109.10149	7841.7
112.6317	2173.1
119.08568	8344.5
121.10129	7590.3
131.08545	6715.9
133.10133	6035.5
135.11699	7734.8
145.10146	9489.8
147.11664	8201.1
149.13251	3715.2
157.10147	7352.7
159.11691	22641.6
161.13304	11319.7
166.49594	2232.4
167.10794	2927.6
169.1013	8220.7
171.11687	24243.2
173.13313	12259.6
175.1481	4338.6
185.13274	12294.4
187.14861	7069.3
191.10756	3661.3
193.12288	6299.3
195.1171	5418.5
195.13849	3594.3
197.13249	8651.1
199.14842	19424.9
211.14896	6378.6
213.12823	27413.1
213.16359	30767.6
215.17955	2880.2
227.14413	3272.5
227.17903	6424.2
231.13817	20600.6
233.15395	7346.7
239.17888	4209.0
241.15865	4828.4
241.19656	4469.5
245.15343	6833.2
247.16977	7269.0
249.16396	3934.4
254.20392	6785.5
259.16867	11332.1
273.18423	4930.5
279.21021	16707.5
281.22632	35473.5
295.24121	3610.6
299.20181	4112.3
305.22635	16429.0
323.23669	44634.5
341.24765	262669.7
341.27939	3942.9
351.50488	2408.4
359.25882	28725.3
373.28821	2271.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038M
PEPMASS=359.256593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0226; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038M
SCANS=2102
ADDUCT=[M+H]+
EXACTMASS=358.24929274
FORMULA=N/A
SPLASH=splash10-052f-0669000000-f3a94df8ae2a9a62fa18
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.24037	32.0
81.07058	55.0
83.04935	26.0
89.00726	29.0
95.08612	21.0
99.08206	51.0
106.05176	24.0
107.08216	14.0
109.0984	55.0
111.0795	67.0
117.06591	30.0
119.08331	14.0
123.11859	25.0
125.05853	17.0
127.03692	18.0
127.10024	29.0
131.08316	86.0
132.06636	22.0
133.10086	22.0
134.10158	62.0
135.11914	80.0
136.11972	15.0
137.08916	13.0
137.13281	31.0
142.9929	17.0
143.08376	18.0
147.04727	20.0
147.11644	67.0
149.13055	47.0
149.89355	38.0
150.08484	32.0
151.07074	20.0
151.10432	22.0
154.09541	22.0
154.96899	34.0
159.11351	59.0
160.11491	23.0
161.07385	29.0
161.1344	57.0
163.10086	42.0
165.09099	29.0
167.10251	45.0
168.10776	25.0
169.09619	22.0
171.11371	32.0
173.05292	23.0
173.13087	27.0
175.1497	43.0
176.11531	32.0
177.01999	14.0
177.12819	13.0
181.00996	29.0
181.09888	19.0
181.12502	18.0
185.10268	18.0
185.12723	18.0
187.13191	23.0
187.14594	31.0
188.09627	32.0
189.05783	34.0
189.12604	13.0
191.10408	40.0
192.03525	27.0
193.08348	23.0
193.11478	27.0
195.02843	16.0
195.0625	19.0
195.11909	17.0
195.13937	23.0
199.11342	28.0
199.14575	44.0
201.077	22.0
201.14252	47.0
202.09566	25.0
203.1093	32.0
207.11739	17.0
209.04886	36.0
210.08627	31.0
210.10876	30.0
211.14377	48.0
212.10481	19.0
212.15221	24.0
214.1636	15.0
215.14198	35.0
215.17334	12.0
217.09946	40.0
217.15303	21.0
217.99744	21.0
221.04483	18.0
222.01492	30.0
223.08565	41.0
225.1505	24.0
226.05522	19.0
227.18184	34.0
231.03053	22.0
231.13626	14.0
231.17374	23.0
232.13631	37.0
233.10982	25.0
233.15359	54.0
233.55875	24.0
234.09631	35.0
236.87408	23.0
238.11809	22.0
239.18208	18.0
241.18665	18.0
243.14793	23.0
245.1508	26.0
247.16791	75.0
249.13377	32.0
249.16707	22.0
253.05566	24.0
253.53812	19.0
256.21246	33.0
257.18845	22.0
258.18054	30.0
260.15649	19.0
261.18057	22.0
265.1188	17.0
267.16693	46.0
267.20499	17.0
269.13953	28.0
269.61856	32.0
270.18533	34.0
272.1904	29.0
274.13455	16.0
275.15872	19.0
276.06769	18.0
276.14291	21.0
277.21747	52.0
279.25656	22.0
281.22504	76.0
282.10175	20.0
283.16876	45.0
283.23105	23.0
285.13458	20.0
287.05035	17.0
293.07629	22.0
293.21008	22.0
293.67969	20.0
296.23367	18.0
297.07996	23.0
297.13403	23.0
299.22858	15.0
300.13074	18.0
300.19577	38.0
304.66885	27.0
305.20721	22.0
305.23538	43.0
309.21552	22.0
310.08896	21.0
311.08606	19.0
317.07263	16.0
317.17728	25.0
318.17697	28.0
320.65152	28.0
321.21542	21.0
321.24792	77.0
321.6066	19.0
323.13919	21.0
323.20804	33.0
323.24661	109.0
323.95969	18.0
326.13684	15.0
327.19147	26.0
327.21628	28.0
328.19461	28.0
329.21768	25.0
330.09808	18.0
330.18253	37.0
331.21664	12.0
333.19305	20.0
335.16473	33.0
336.99438	22.0
339.05322	26.0
339.0864	42.0
339.22299	22.0
340.09769	42.0
340.19061	14.0
341.07767	34.0
341.12921	29.0
341.24588	406.0
341.48978	21.0
342.02411	30.0
342.25803	64.0
343.16986	21.0
344.09381	28.0
345.24509	12.0
346.18381	20.0
350.6933	34.0
357.05966	12.0
357.15933	24.0
357.22665	79.0
358.12527	12.0
358.19626	65.0
358.27307	45.0
358.68124	46.0
359.0975	23.0
359.19479	47.0
359.25583	278.0
359.62317	28.0
360.10144	17.0
360.18762	43.0
360.25647	156.0
360.61868	14.0
361.1185	18.0
361.1601	16.0
361.19193	33.0
361.22775	35.0
361.25345	49.0
362.20135	24.0
362.237	61.0
362.81644	14.0
363.24387	14.0
375.01089	32.0
377.22803	18.0
420.20062	17.0
421.17337	25.0
454.13272	22.0
487.30548	18.0
499.1734	34.0
518.24347	32.0
552.0899	15.0
716.12805	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038N
PEPMASS=359.256787
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0224; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038N
SCANS=2103
ADDUCT=[M+H]+
EXACTMASS=358.249487196732
FORMULA=N/A
SPLASH=splash10-0a4i-1849000000-e827b2c38fa26a6e3893
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05433	1.0
69.06615	1.0
81.07074	3.0
83.04887	1.0
83.0862	3.0
91.05553	3.0
95.08749	3.0
97.09933	1.0
101.05695	1.0
105.06899	4.0
107.08677	4.0
109.10159	3.0
111.0429	1.0
116.04408	1.0
117.06885	1.0
119.08565	4.0
121.09946	3.0
123.11605	3.0
125.00238	1.0
131.08359	1.0
133.10147	3.0
135.1167	7.0
143.08392	3.0
143.089	1.0
145.10161	3.0
147.118	4.0
149.13278	3.0
153.08983	1.0
155.10449	1.0
157.10046	3.0
159.11809	8.0
161.0984	1.0
161.13246	3.0
163.11079	3.0
163.14688	1.0
165.09756	3.0
167.1055	1.0
169.10352	4.0
171.08015	1.0
171.11711	8.0
173.13704	5.0
175.14825	1.0
177.16357	1.0
179.10724	1.0
182.10645	1.0
185.13057	3.0
187.14632	3.0
189.16521	1.0
193.12358	1.0
197.13286	1.0
199.14896	5.0
201.12521	1.0
213.12794	5.0
213.16507	5.0
215.13908	1.0
221.15353	1.0
223.16833	1.0
225.15625	1.0
227.14018	1.0
227.17851	3.0
231.14493	4.0
233.15071	3.0
241.15961	1.0
245.14841	3.0
250.25026	1.0
251.18289	1.0
252.05447	1.0
254.20288	4.0
259.16788	7.0
279.21063	4.0
281.23227	7.0
285.18771	1.0
301.1998	8.0
305.22858	3.0
323.24475	8.0
323.27271	1.0
341.21109	1.0
341.25284	29.0
341.2998	1.0
342.09354	1.0
359.16788	1.0
359.20804	55.0
359.25891	5.0
359.30176	4.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038O
PEPMASS=359.257294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0219; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038O
SCANS=2104
ADDUCT=[M+H]+
EXACTMASS=358.249993701172
FORMULA=N/A
SPLASH=splash10-006x-6956000000-1826d096ad1f023198e6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
63.49685	1661.4
63.49912	2088.3
63.50442	1756.5
63.51225	1912.5
63.54096	2161.3
63.54954	1916.7
63.55254	1562.1
66.28926	2024.3
66.31357	1904.2
66.33329	1656.4
66.3668	1938.9
66.37402	1401.8
66.39731	1574.7
66.4332	1529.3
69.3613	1793.9
69.38729	1733.1
69.40038	1942.5
69.41164	1547.6
69.43394	1701.4
72.57735	1491.4
72.59649	1815.6
72.60976	1531.1
72.62409	1716.9
72.64651	2185.0
72.66291	1381.5
72.66594	1723.5
72.67796	2071.0
72.68204	1667.4
72.69331	1790.5
72.71758	1718.0
72.73056	1390.4
76.1466	1683.6
76.18036	1366.5
76.23672	1562.3
79.05426	1749.4
79.892	1405.9
79.92185	2036.4
79.93931	1852.4
79.94201	1883.6
79.96943	1719.4
81.43948	1545.5
83.94758	1489.6
83.95068	1778.9
83.97127	1474.8
88.28351	1596.4
88.3913	1687.1
93.01873	1927.2
93.03647	2094.2
93.06419	2082.8
93.07048	1660.3
93.16521	1347.8
95.0853	2666.4
103.63966	1603.0
103.64405	1564.4
103.68878	1550.9
103.71487	1683.7
105.06957	2259.2
107.08528	3856.0
109.10096	4028.1
109.65031	1760.9
116.19439	2063.3
119.08519	4138.1
121.10089	2659.4
123.11691	1735.1
126.09145	1651.4
128.2294	1469.3
131.08519	2230.8
131.21947	1706.9
131.24669	1519.2
133.10089	2226.8
135.11682	1756.9
143.08597	1413.3
145.10075	2774.4
147.11636	4155.9
149.13205	2003.8
157.10104	1427.0
159.11635	8484.6
161.13203	3421.9
169.10066	1656.5
171.11644	7372.2
173.13216	2817.6
173.63058	20830.1
175.14737	2290.7
183.06482	1771.0
185.13179	4105.1
187.14729	3266.4
193.12183	1826.6
195.11526	1504.9
199.14734	6097.3
213.12672	10057.1
213.16315	8207.6
221.02338	1249.8
221.4297	1469.8
223.14778	3089.7
227.1429	2367.8
227.17943	1876.0
231.13728	9836.6
233.15276	3251.6
233.36375	1546.4
245.15326	2126.4
247.16881	3952.9
254.20267	4238.8
259.16852	4187.2
278.35916	1680.6
279.20953	3828.8
281.2258	10149.9
303.87384	1642.1
305.22568	4351.7
323.23596	8402.2
341.22238	2324.5
341.24655	64926.4
359.25797	2664.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038P
PEPMASS=359.257846
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0214; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038P
SCANS=2105
ADDUCT=[M+H]+
EXACTMASS=358.25054577922003
FORMULA=N/A
SPLASH=splash10-0006-1938000000-c5d74325210301144657
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.72007	3110.4
81.0705	6126.3
92.58023	8259.2
92.5866	9310.4
105.06995	5641.1
107.0858	9189.0
109.06573	3652.9
109.10141	5557.9
117.07081	3662.1
119.08601	5810.8
121.10127	10746.7
121.18285	3419.3
131.08507	4459.4
133.10135	8186.0
145.10136	5643.4
147.1165	12655.8
148.93538	3193.4
157.10129	5867.5
159.11688	16286.8
161.13229	14566.1
171.11688	16110.1
173.13246	11422.2
179.10585	3199.8
181.12242	4072.2
185.1328	5028.8
187.14796	6670.6
193.12212	5243.6
197.13185	5441.6
199.14793	12966.2
213.16402	7123.1
215.14233	6612.1
221.15421	4650.6
229.00577	3340.5
231.13867	6141.5
233.1539	11106.7
239.408	3590.2
245.15265	6524.8
247.17003	8695.7
279.21069	4310.0
280.44519	4552.7
281.22668	9556.1
305.22598	5678.9
323.23721	17776.5
324.24628	5676.8
341.24713	83047.1
342.25076	24908.6
359.25854	29545.6
360.25836	10757.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038Q
PEPMASS=359.256714
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0225; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038Q
SCANS=2106
ADDUCT=[M+H]+
EXACTMASS=358.24941401
FORMULA=N/A
SPLASH=splash10-052f-0459000000-a1c3a956e073593ac640
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05468	21.0
83.04932	24.0
93.41085	23.0
95.08652	26.0
96.08611	21.0
105.06979	50.0
106.07447	42.0
107.08474	23.0
108.08441	11.0
122.07139	33.0
124.1203	26.0
131.08168	12.0
133.06224	22.0
133.09964	66.0
135.07904	24.0
135.11528	109.0
137.14069	30.0
138.08891	30.0
139.01257	22.0
143.09637	56.0
144.08403	19.0
145.07498	41.0
145.10289	102.0
147.11578	48.0
148.11902	21.0
149.08849	30.0
149.12642	20.0
149.70815	32.0
153.08864	22.0
154.99524	15.0
155.07846	21.0
159.10399	21.0
159.11986	31.0
159.15353	27.0
161.13658	18.0
162.13333	21.0
163.10774	28.0
165.06964	17.0
167.07173	26.0
169.08917	16.0
171.08186	16.0
171.12274	26.0
173.13536	19.0
175.14226	25.0
177.05994	16.0
177.12041	23.0
181.08022	18.0
181.10043	16.0
182.09424	26.0
183.1132	26.0
185.1189	31.0
185.13364	39.0
186.12778	27.0
187.14896	58.0
189.11115	34.0
191.09755	24.0
193.1257	25.0
195.13942	20.0
198.13666	28.0
199.14633	64.0
200.09998	16.0
200.98503	23.0
201.15999	11.0
202.13232	22.0
203.14223	19.0
207.13693	26.0
210.3678	15.0
211.15002	28.0
213.12439	27.0
213.1665	69.0
214.16963	32.0
215.12244	18.0
215.14255	33.0
215.17068	16.0
216.32118	12.0
216.95857	48.0
217.12334	32.0
219.9929	17.0
221.15181	13.0
222.03818	24.0
223.12054	24.0
223.13531	22.0
224.10536	37.0
225.16039	20.0
226.15819	15.0
227.11909	29.0
227.14381	12.0
228.09064	50.0
228.13196	18.0
229.08461	15.0
229.14291	26.0
230.11183	23.0
230.41638	16.0
231.17966	21.0
233.15404	77.0
235.16925	43.0
238.08583	37.0
240.08434	20.0
240.10849	20.0
241.10507	17.0
242.10753	22.0
245.05728	19.0
245.15189	23.0
247.16621	40.0
252.12009	45.0
254.09843	16.0
255.11324	90.0
255.15408	27.0
256.11325	16.0
257.20465	35.0
259.17102	26.0
264.14127	23.0
266.05942	31.0
269.14279	33.0
269.19171	25.0
271.09406	15.0
271.17416	17.0
271.20331	33.0
275.02637	16.0
279.01297	21.0
281.22528	78.0
282.22568	24.0
283.14444	21.0
285.18039	73.0
288.14148	32.0
289.09222	24.0
293.06348	25.0
297.12564	102.0
298.11435	12.0
299.1951	45.0
301.20895	24.0
303.24548	32.0
305.13025	22.0
305.23123	49.0
307.65683	27.0
308.55124	21.0
312.18405	34.0
313.11359	18.0
313.1499	18.0
314.10196	20.0
314.26074	28.0
315.13446	119.0
315.2468	17.0
323.23489	90.0
325.69153	41.0
334.67749	12.0
335.10577	18.0
337.21097	19.0
337.65552	21.0
339.08328	36.0
339.11652	20.0
339.20184	36.0
339.95764	16.0
341.15735	30.0
341.24631	893.0
342.24686	245.0
343.16461	63.0
343.22726	16.0
344.03979	24.0
344.16544	18.0
344.34515	15.0
346.03995	21.0
346.1496	30.0
350.7399	26.0
354.16843	33.0
355.6655	21.0
357.12546	18.0
357.79236	18.0
358.18182	24.0
358.2478	18.0
358.27673	25.0
358.68976	34.0
359.17087	38.0
359.25769	728.0
360.18335	31.0
360.25943	165.0
361.1701	51.0
361.24048	15.0
361.36533	18.0
362.18143	87.0
362.22156	22.0
362.71555	11.0
362.78802	12.0
362.82275	22.0
377.10071	18.0
381.17731	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038R
PEPMASS=359.258221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.021; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038R
SCANS=2107
ADDUCT=[M+H]+
EXACTMASS=358.250920861544
FORMULA=N/A
SPLASH=splash10-0006-0659000000-ffea5be313dc3cf65958
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.69686	3015.6
81.07038	6304.7
83.08628	2667.0
90.97682	4205.5
91.05459	4705.8
93.07037	8247.6
95.08602	10106.2
105.0704	9526.3
107.08594	11768.0
109.10169	7691.7
119.08567	7198.5
121.10149	6018.4
131.08551	8532.0
133.1012	9031.2
135.0806	2644.4
135.11656	6656.7
142.3394	2405.4
143.08566	2589.0
145.10106	11867.2
147.11694	8053.1
149.13271	3274.2
151.93677	2629.0
157.10097	6354.6
159.11694	29284.6
161.13271	10292.4
163.147	2682.8
165.1274	2712.0
169.10112	9233.4
171.11662	30871.3
173.13261	13222.1
175.14809	3574.5
179.10709	2828.8
181.8763	2355.3
185.13251	12179.5
187.14769	5819.3
193.1221	4728.0
195.11659	7536.6
197.13248	7565.3
199.14835	22538.6
209.13216	3662.4
211.14806	3715.4
213.12807	33040.9
213.16333	26509.7
215.14328	4067.2
221.93925	2829.6
223.14661	2503.0
227.17935	7723.2
229.15868	3630.6
231.13826	26187.1
233.15366	5511.8
239.17888	4691.3
245.15363	4567.4
247.16835	6124.0
253.19485	3669.5
254.20291	7583.4
259.16931	10409.2
279.21054	15140.8
281.22607	34931.5
295.24283	2788.0
305.22726	19024.2
310.78186	4128.9
310.81326	3839.3
323.23676	44813.6
341.24744	253851.8
359.25818	32725.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038S
PEPMASS=359.257679
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0215; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038S
SCANS=2108
ADDUCT=[M+H]+
EXACTMASS=358.250379452198
FORMULA=N/A
SPLASH=splash10-052f-1619000000-0c94f6334d76feec9514
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05447	1273.0
69.81975	937.4
75.71174	1006.1
76.19218	933.2
81.07031	1794.0
83.61587	1256.8
86.80266	1069.8
93.07001	2365.4
95.08556	1773.2
105.06983	1820.5
107.08546	2826.0
109.10123	2618.3
115.81109	1046.4
119.08526	2139.2
121.10118	2346.6
123.83849	1179.1
133.101	2315.8
135.11679	1554.7
140.61421	1156.8
145.10158	4804.1
147.11676	2327.9
149.13213	1673.5
159.11685	6489.5
163.11139	1481.8
169.10185	1984.7
171.117	7481.9
172.91656	1348.5
173.1326	2250.0
184.27797	1219.8
185.13309	1539.7
187.14777	2192.5
197.13115	1703.4
199.14809	5979.0
213.12723	1904.5
213.16417	2501.5
227.14452	1306.4
231.13885	2644.1
247.16838	1327.1
254.35005	1147.9
259.16931	1249.7
281.22665	4522.9
299.19931	1726.4
305.2262	1756.9
323.2374	4669.8
335.11847	1657.5
336.11853	2471.6
341.20993	2104.4
341.24744	40591.0
342.25183	4696.2
358.20831	5272.6
359.18167	6535.4
359.21869	6114.9
359.25952	6309.1
360.26187	1384.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038T
PEPMASS=359.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0222; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038T
SCANS=2109
ADDUCT=[M+H]+
EXACTMASS=358.24969964865
FORMULA=N/A
SPLASH=splash10-05fu-5947000000-20b83853a30698c092c6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.47692	1917.6
55.0184	2465.5
55.05489	5211.3
57.03412	2312.8
57.07061	10086.6
58.06566	3182.6
60.04499	19564.2
62.60559	2582.3
65.23963	2276.4
67.05486	13048.4
69.07044	12474.4
71.08608	4148.6
71.78129	2132.7
74.06054	188846.8
75.06396	16690.9
79.05473	11264.9
81.07032	43050.4
82.24018	2104.6
83.08615	16546.5
84.80523	2474.0
85.10148	4437.4
86.09696	3379.2
91.05457	13025.3
92.22386	2221.0
92.65984	4417.1
93.07012	28809.0
95.04975	2510.6
95.08588	43101.9
97.10143	13114.5
98.65235	2251.1
99.08063	5689.8
105.07005	22387.4
107.08559	33124.5
109.10128	31088.5
110.10432	2772.0
111.08058	3841.1
117.06981	4176.5
119.08569	20274.2
121.10144	29709.8
122.10487	5376.3
123.08031	3165.8
123.11709	11742.9
125.09621	14761.8
126.0373	3533.3
127.07621	4242.0
131.08589	16149.9
133.0645	3106.9
133.10109	23954.4
134.10432	2699.2
135.08046	10553.8
135.11682	25132.6
136.1199	3904.3
137.06015	3768.5
137.09651	9215.6
142.12271	4440.6
143.08505	8781.0
145.1011	16614.2
147.11649	26755.4
148.12012	4221.8
149.09573	9821.8
149.13248	20913.1
150.1358	6038.6
151.07585	3576.8
151.11179	5019.5
153.09128	5121.4
154.12233	20327.3
157.10179	5858.8
159.11685	27948.9
161.09529	3910.3
161.13252	29125.9
162.13564	5820.4
163.07515	17054.7
163.11147	4733.3
163.14819	9971.3
165.09122	5441.6
167.10631	5292.1
171.11659	15555.9
172.0788	3890.0
173.11861	4562.4
173.13239	28257.4
175.14787	13659.3
177.12714	5453.3
179.1066	16717.1
181.12219	9310.0
181.15814	2747.2
182.10017	10969.0
183.07977	3038.2
184.1151	4572.8
185.13229	11201.5
187.11186	3239.6
187.14769	18185.8
188.15421	3056.1
189.11079	6725.3
189.16461	3106.1
193.12276	13538.1
193.51601	2635.6
194.12567	2591.4
195.13936	3747.2
197.13295	5723.5
199.14851	25948.9
199.90778	2751.8
200.1106	16703.9
201.16431	11863.1
202.16682	5889.0
203.14497	2765.7
205.15727	3174.9
207.13881	4658.6
211.14888	5242.7
213.12804	9115.1
213.16254	25893.3
215.14282	5667.8
215.18018	10148.3
216.18286	5552.2
225.16415	4729.1
227.17815	5644.6
229.15907	5643.1
231.13809	4565.6
231.17319	3455.8
233.15361	14387.8
235.16957	4824.6
239.17828	2756.7
241.15881	2754.9
245.15417	5004.9
247.1696	5320.9
253.19553	4754.0
254.20265	36417.2
255.20976	3323.9
259.16879	11030.8
263.17944	2990.6
267.1727	2724.0
271.20578	4226.1
273.18387	4036.1
275.19955	19099.0
279.21109	3486.3
281.22586	36843.5
282.22934	3500.1
287.20032	2634.9
293.20978	38861.4
295.18204	4988.5
295.24265	4122.4
297.22223	11482.3
299.20346	5226.9
299.23679	13894.7
305.22479	20642.4
311.3125	3934.1
313.2189	2955.6
313.25241	3499.3
323.23596	83955.4
341.18481	29107.7
341.24649	212634.2
342.24966	9242.1
358.28253	12002.3
358.36783	5239.8
359.21783	142601.5
359.25311	7399.7
359.29007	21222.9
359.37369	3954.9
360.2533	29395.7
362.99335	3287.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038U
PEPMASS=359.256905
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0223; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038U
SCANS=2110
ADDUCT=[M+H]+
EXACTMASS=358.249604697923
FORMULA=N/A
SPLASH=splash10-0006-2898000000-bb31c56c6ba7754416f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05486	3473.7
57.0705	2592.3
60.04504	4082.6
65.06301	2102.2
67.05474	13729.1
67.16006	2219.0
67.79562	2218.5
69.0152	1901.3
69.0707	18776.9
70.06564	3150.4
71.04984	8583.3
71.0862	1825.0
72.08104	12532.9
79.05454	5020.7
81.07016	47552.2
83.08537	16982.7
85.06529	120431.6
85.07052	4160.4
88.07615	8860.0
89.03004	2331.8
89.10738	2179.4
91.05492	9513.1
91.68195	1881.4
93.07044	31946.4
94.43758	2078.1
94.78758	2043.2
95.08584	57567.0
97.0649	8744.4
98.109	1967.8
99.08112	4797.7
102.32684	2414.8
105.06969	35610.9
107.08594	84808.8
109.10124	42379.7
111.08088	5367.5
111.11753	2577.6
117.06976	9778.3
119.08601	39541.0
121.10178	46852.7
121.10935	3720.5
123.08099	9385.3
123.11717	19960.9
125.09588	10925.1
131.08556	30636.1
133.1013	49046.3
135.08054	2731.9
135.11633	42944.6
137.06003	3432.3
137.09656	2655.7
139.11136	3450.8
143.08472	15072.2
145.10077	57870.8
147.11742	59199.3
149.09708	2540.9
149.13148	22548.5
151.11153	5121.1
153.0898	4479.7
153.12753	3145.3
157.10097	17579.4
159.11673	79014.6
161.09576	4408.5
161.13251	54240.0
162.96774	2362.4
163.11186	8897.7
163.14743	8447.3
165.1279	3255.1
167.07079	3581.7
167.10562	10735.2
169.10031	5171.1
171.11618	58039.9
173.13127	60259.6
175.1122	7460.3
175.14734	24918.2
177.12714	8834.2
179.10657	13803.6
179.14294	5034.4
181.12167	10285.8
183.117	8735.9
185.13329	46504.2
187.11053	2876.6
187.14679	35048.9
189.12688	2583.4
189.16388	12317.1
191.1058	3321.8
193.12326	16663.1
195.11673	4925.8
195.13741	4060.5
197.13319	23507.5
199.14859	53002.3
201.16272	34160.9
203.14171	3169.9
205.1584	3105.3
207.13742	13469.3
209.13371	3160.8
209.15379	3175.2
211.14685	18836.3
213.13031	24636.7
213.16351	125113.2
214.16785	2224.0
215.14359	32211.7
215.17876	29229.5
217.1595	3591.8
219.13657	3506.4
219.17349	2797.4
221.15288	18816.8
223.14728	4646.2
225.16519	12163.0
227.14314	15652.9
227.17766	58052.0
229.15884	20529.0
229.19528	18276.3
231.13622	25976.1
231.17183	28218.0
233.15176	51329.3
233.18903	21440.7
235.14656	3764.3
235.16708	11224.1
237.16345	2839.9
239.17834	13625.3
241.15843	22388.6
241.19389	55512.6
245.15343	21624.5
245.19009	12357.5
247.16823	51410.7
247.20512	13706.8
249.16299	2860.0
253.15683	3081.9
253.1955	32142.9
254.20282	119423.9
255.17438	2825.4
255.18211	2467.6
255.20959	64803.6
259.16666	22151.8
259.2034	7310.5
261.1857	4616.8
263.17865	4870.9
267.17151	5019.9
269.19583	2522.6
273.18555	4852.0
279.21014	19066.7
281.1897	10047.9
281.22491	80116.7
285.18497	8633.6
285.22153	3772.6
287.20074	4036.1
295.20712	3045.6
295.24081	8360.8
299.20139	7214.7
299.23575	14118.6
305.22488	53103.4
323.20264	3316.9
323.23578	147111.0
323.27429	17677.9
324.24115	4486.5
324.29099	14202.9
341.24469	513200.5
341.28656	246666.5
342.25131	19595.1
342.28735	9874.6
359.25977	51322.5
359.29205	17052.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038V
PEPMASS=359.256934
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0223; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038V
SCANS=2111
ADDUCT=[M+H]+
EXACTMASS=358.24963378343404
FORMULA=N/A
SPLASH=splash10-0006-1934000000-352fd8d53a1c63a3fc50
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
58.03234	5425.9
67.05473	35910.9
69.03423	7344.0
69.07069	14613.6
70.00726	6422.2
70.69842	5378.7
77.45659	5979.6
79.05453	29454.5
81.07018	242379.5
83.08555	35286.1
85.0653	9569.3
86.09697	7985.0
87.37946	6082.1
91.05408	33983.6
92.65878	8618.5
92.66386	10839.9
93.07061	83671.5
95.08584	131046.3
97.06489	66034.3
97.10118	9251.8
99.08018	7187.8
105.06968	157469.3
107.01555	6585.2
107.08591	210847.9
109.10152	91860.0
117.06974	28925.6
119.08602	150137.1
121.10175	232537.9
123.07968	15410.4
123.11725	37560.7
129.06947	8681.1
131.08565	95793.3
133.10132	234813.7
135.11627	170156.2
137.05849	8347.7
137.13156	9884.0
143.08482	14408.1
145.10078	307780.1
147.11572	318575.1
148.73685	5970.5
149.09534	30626.5
149.1312	89005.1
151.11151	37187.9
153.09157	26882.8
155.54227	6701.7
157.10107	75296.0
159.11673	909420.4
160.1209	14888.0
161.09575	13464.8
161.13255	521370.8
161.14618	14578.7
163.11171	56290.0
163.14742	32534.8
165.09164	22605.8
165.12787	15741.6
167.10561	119232.7
169.10028	24321.8
171.11613	101266.0
173.1313	353040.3
175.10997	9848.6
175.14731	118781.3
177.12769	70674.5
179.1067	147020.9
179.14291	8881.3
181.12149	160979.9
183.11697	7922.7
185.13321	111012.2
187.1468	104480.4
189.12685	8971.1
189.16386	26316.0
191.10579	15389.3
191.14337	27330.0
192.67139	7037.9
193.12083	147321.0
195.1167	13183.1
195.13737	44330.3
197.13281	44656.9
199.14822	380500.7
201.16257	48563.5
203.14442	10636.5
205.12216	32719.9
207.13708	84816.2
209.13083	16025.8
211.14735	38753.2
213.13078	45285.9
213.16335	201148.1
215.14319	43226.1
215.17911	43314.5
217.15947	23982.0
218.52864	7382.4
219.13661	54227.7
221.1532	38978.5
223.14725	37401.6
225.16197	33028.4
227.1424	27656.8
227.17831	49255.3
229.15898	27914.2
231.1358	84204.2
231.17583	10372.3
233.15218	116920.4
235.14995	10925.7
237.16342	11923.7
239.17831	30845.4
241.1586	13720.3
241.19412	14880.9
243.17441	8545.6
245.15369	60566.7
247.16823	38965.4
249.16296	32662.2
251.17818	9013.2
253.19499	12213.3
254.20291	94500.5
255.17435	7697.0
255.20914	13836.3
259.1676	138345.2
260.16779	7826.3
261.18597	47215.5
263.17862	28866.7
265.19449	10865.5
267.17563	8248.6
271.16693	9385.9
273.18552	28186.9
275.20166	50673.7
277.19461	11236.1
279.21048	109004.3
280.21286	10508.4
281.18967	30106.8
281.22501	289224.9
282.23004	7262.4
285.18588	47020.3
295.20709	15575.2
295.24075	38772.6
297.22333	40062.9
299.20135	141981.8
299.23572	74382.1
301.21906	12549.4
305.22516	178269.0
313.24918	13053.0
323.2359	344016.4
324.23557	9786.3
340.23654	10805.8
341.24475	2384778.2
342.2504	84139.6
359.21451	10368.0
359.26013	222327.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038W
PEPMASS=359.257972
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038W
SCANS=2112
ADDUCT=[M+H]+
EXACTMASS=358.25067212933703
FORMULA=N/A
SPLASH=splash10-0006-2958000000-f8d046b028273f74b074
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.18786	2004.7
79.05495	4240.9
81.07056	10672.0
84.04515	23170.5
86.0971	10642.9
93.07061	7502.9
95.08637	6722.6
97.09459	1925.5
102.05551	49190.4
105.07037	10619.4
107.08609	13021.3
109.10153	4652.4
119.08587	8610.6
119.93538	2398.2
121.10159	7204.9
131.08575	6977.6
132.1024	9010.2
133.10132	10509.8
135.1171	6985.9
145.10126	7713.6
147.1171	8644.9
157.10091	6467.7
159.117	14302.2
161.13295	8974.5
167.1069	2683.5
169.10172	4661.5
171.11731	19246.8
173.13289	10803.8
175.14867	4441.5
185.13284	8555.1
187.14888	8250.8
197.13237	8572.6
199.14787	14114.7
200.12875	11518.6
201.16429	4398.0
213.1281	7717.0
213.16379	20829.0
218.62164	2115.5
227.14201	2467.9
227.17982	5419.8
228.12367	20246.7
229.15901	3493.4
231.13828	9141.8
233.15407	7795.1
247.16977	8210.2
254.20285	3583.6
259.16919	3624.2
279.21173	8315.8
281.19403	4039.6
281.22638	28983.1
299.20007	3544.0
305.22647	11998.8
323.23779	29758.7
341.24789	180960.2
359.25961	21559.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038X
PEPMASS=359.256931
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0223; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038X
SCANS=2113
ADDUCT=[M+H]+
EXACTMASS=358.24963073000004
FORMULA=N/A
SPLASH=splash10-0006-0449000000-5beb495f440438b51b75
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.06913	19.0
93.33305	19.0
103.03799	30.0
107.08508	88.0
119.08577	81.0
121.09132	17.0
125.05605	20.0
129.06503	26.0
133.10176	29.0
135.11473	43.0
137.064	16.0
141.07329	21.0
145.10088	22.0
149.09161	11.0
155.06956	14.0
157.09784	24.0
159.11473	96.0
161.13083	38.0
162.61948	41.0
163.07565	26.0
163.99281	33.0
164.07581	23.0
164.14676	24.0
167.05663	36.0
167.10722	26.0
168.08722	26.0
169.10254	76.0
171.11478	263.0
172.11717	34.0
173.08316	30.0
173.13687	42.0
174.13275	30.0
175.10847	20.0
175.14737	50.0
177.08957	26.0
179.11214	41.0
179.13705	36.0
183.11731	15.0
184.02487	30.0
185.07831	33.0
185.12819	18.0
187.11339	21.0
187.14883	17.0
189.13104	16.0
191.01627	20.0
192.07617	36.0
193.12462	34.0
193.83092	17.0
197.08548	18.0
197.13106	11.0
199.14938	25.0
200.16402	22.0
208.07513	19.0
209.09877	14.0
210.13464	14.0
211.14905	37.0
212.15314	18.0
213.12257	80.0
213.16443	108.0
218.16736	19.0
221.15016	26.0
225.15941	37.0
227.14194	50.0
227.17854	30.0
229.52611	24.0
231.13898	29.0
231.47357	16.0
233.14984	24.0
237.08472	44.0
238.06929	31.0
239.17569	53.0
241.15536	21.0
242.17249	12.0
243.63673	34.0
244.99709	18.0
245.14792	27.0
246.14117	23.0
247.17558	54.0
250.00587	27.0
250.33995	19.0
251.08101	21.0
251.17023	24.0
253.19215	23.0
254.14583	23.0
254.20473	68.0
255.2234	24.0
258.14334	14.0
259.15765	20.0
259.17017	22.0
262.07797	22.0
271.10391	22.0
273.15543	19.0
273.18716	35.0
277.17752	22.0
278.66116	21.0
278.87317	16.0
281.22754	105.0
282.2326	57.0
284.04941	17.0
284.35724	20.0
285.01764	23.0
287.1055	20.0
288.01358	19.0
293.14343	31.0
294.1412	21.0
295.20065	20.0
296.16165	18.0
299.14313	29.0
300.12073	14.0
300.15741	31.0
304.2041	21.0
305.22565	46.0
306.23041	18.0
306.25107	24.0
309.16702	36.0
312.55804	31.0
313.11719	47.0
313.49863	16.0
317.68588	24.0
321.07565	22.0
323.23599	189.0
333.16095	16.0
341.11514	15.0
341.24835	1267.0
341.34592	12.0
342.18646	26.0
342.24731	412.0
342.30365	18.0
343.24854	65.0
357.19141	18.0
357.26761	24.0
358.20123	16.0
359.03229	20.0
359.14227	41.0
359.19244	64.0
359.25943	707.0
359.34485	28.0
359.40268	12.0
359.82919	14.0
360.17654	61.0
360.2139	38.0
360.25769	112.0
360.47195	23.0
361.16333	33.0
361.21503	57.0
361.26297	21.0
362.17358	21.0
362.95078	24.0
443.10495	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038Y
PEPMASS=359.257047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0222; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038Y
SCANS=2114
ADDUCT=[M+H]+
EXACTMASS=358.249747459786
FORMULA=N/A
SPLASH=splash10-0006-1947000000-658288c7df236e201e25
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05488	3608.7
81.0704	6582.0
83.0862	2886.5
85.10165	2345.7
93.07021	2377.9
95.08596	7023.3
97.10176	3341.2
100.35996	2338.4
105.07014	5600.9
107.08582	7829.6
109.10133	4679.2
113.09753	2736.6
119.08566	5781.4
121.10128	5838.2
123.11726	2960.6
123.63322	2234.2
125.09607	2539.4
131.08572	5854.2
133.10143	9328.6
135.72765	2341.5
145.10118	4927.2
147.11679	6751.3
149.13326	3762.0
157.10098	2854.6
159.1171	8592.4
161.13226	6337.8
161.65913	2840.2
169.10103	2893.7
171.11656	7827.3
173.13261	7769.9
175.14699	3819.3
179.10699	3118.4
185.13329	3604.5
187.14845	3230.0
197.13257	3969.4
199.14882	3836.4
213.12704	3553.2
213.16388	7411.2
229.15807	2927.4
231.13768	5365.5
233.15334	4347.9
247.16937	4525.7
256.26379	5705.9
261.22186	3678.8
279.2338	5048.9
281.22562	11215.6
296.25824	8124.3
305.22568	5374.2
323.23645	14154.4
341.24731	82453.2
359.25766	10761.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000038Z
PEPMASS=359.258373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0208; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000038Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000038Z
SCANS=2115
ADDUCT=[M+H]+
EXACTMASS=358.251072753113
FORMULA=N/A
SPLASH=splash10-052f-1945000000-943f8936bbdfddbda47e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.78744	943.5
52.60555	958.7
55.05507	5144.9
67.05502	6371.9
67.15224	1009.1
69.03388	1741.6
69.07059	5044.3
70.06572	2616.1
71.04953	1737.2
71.08618	1228.7
72.08118	1606.5
79.05435	10259.5
81.06997	17980.6
83.0498	1739.7
83.08629	5652.6
84.08132	1243.6
85.06543	2740.5
86.09723	7699.8
91.05003	1130.5
91.05511	5600.5
93.06985	19323.8
94.0734	1255.9
95.08542	19631.6
96.08955	1768.4
97.06565	4886.8
97.10157	3746.9
99.08144	4824.3
105.06994	21206.8
107.04987	1132.5
107.08556	41159.4
108.09005	5941.5
109.0662	5368.6
109.10238	12651.9
110.37063	1081.4
111.08164	1674.7
113.06036	1382.5
117.07043	2997.0
119.08553	24616.2
120.08182	1506.2
120.09001	1675.0
121.06621	5780.3
121.10127	18269.7
122.10529	1939.0
123.08108	3482.8
123.118	2601.2
123.2391	1113.3
124.0768	2667.6
125.06049	1744.9
125.08449	1296.5
125.09751	2721.2
126.02264	1499.4
126.09231	1471.0
129.07147	1468.8
131.08562	10876.2
132.01247	1634.1
133.06589	1895.9
133.10133	27108.2
135.08246	5675.8
135.11681	12198.2
137.06166	5630.8
137.09763	2487.2
138.09261	1297.5
138.27428	1197.2
139.07745	1426.3
141.09285	1278.7
143.08714	7244.4
145.10135	21175.2
146.10681	1926.7
147.08228	5007.1
147.11688	27481.2
148.12166	2505.9
149.06184	1528.4
149.09781	4946.3
149.13435	6119.6
151.07716	5891.8
151.11375	5868.0
153.09306	6445.1
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157.08907	2345.5
157.10307	9861.6
158.10303	1099.9
159.11661	26230.0
160.12128	3561.4
161.09622	8538.2
161.13239	23502.3
162.13788	1819.8
163.11343	7581.0
163.1497	2285.2
165.09261	1893.1
165.12874	1718.7
167.07239	1957.5
167.10873	5067.6
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171.08194	1766.1
171.11668	29159.9
172.12132	2064.3
173.09848	6893.5
173.1324	26542.9
175.11269	2015.6
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176.15498	1294.7
177.09236	1829.1
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179.10696	7907.6
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181.10271	1471.5
181.12459	1942.5
183.11899	2627.4
184.11852	7738.3
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185.13539	22875.7
186.13699	2666.5
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188.15471	4524.4
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191.10963	6329.5
193.12267	13524.9
195.11972	4551.1
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197.13544	10648.0
199.11435	2370.4
199.14813	14076.4
201.16658	6695.6
203.1454	1344.5
205.12393	1197.7
207.1044	1590.1
207.14084	5270.9
209.13553	2257.1
209.15532	2536.7
211.14835	8481.2
213.13078	6276.0
213.16359	18381.6
214.16962	2577.5
215.1465	8918.9
215.18044	1272.4
217.15979	1686.3
219.13939	1555.2
219.91107	1213.5
221.13727	1663.9
221.1575	5667.0
223.151	1916.3
225.16643	4511.3
226.16922	1537.6
227.14633	2238.5
227.18201	4397.8
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230.12065	39393.4
230.16573	1852.7
231.1407	8274.7
231.17805	6772.7
233.15343	21106.6
234.11258	10397.0
234.15823	4940.1
235.17244	5101.6
236.13127	5084.0
236.16725	2063.4
237.16692	2141.4
239.18242	1738.0
241.19867	1763.2
244.13951	2578.6
245.15388	12097.7
246.16084	1897.5
247.16888	28893.4
248.17632	6288.6
249.16646	2333.0
254.2047	1525.8
259.1727	4792.6
261.18729	2018.3
267.17847	1596.1
269.1936	2121.7
270.19629	1296.6
271.17291	1697.9
279.21472	5670.7
281.23007	17246.0
282.23346	4997.0
285.18872	2063.6
287.1727	1502.9
287.20358	1395.6
289.18365	4250.9
296.18011	2046.9
297.18735	1652.8
299.20618	2298.9
299.23947	1705.8
305.22638	10619.4
306.23398	2203.8
307.19281	3594.6
323.20123	2444.2
323.23572	20012.7
324.24667	2241.0
341.21036	6318.6
341.24725	109141.9
342.25192	34390.8
343.15884	2094.5
343.19611	1885.3
343.2598	1761.8
358.3313	31439.8
359.19168	5524.8
359.25858	53703.3
359.34109	10600.2
360.19153	5543.6
360.26117	17040.5
361.16049	2921.8
361.2009	51731.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000390
PEPMASS=359.257296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0219; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000390
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000390
SCANS=2116
ADDUCT=[M+H]+
EXACTMASS=358.24999647000004
FORMULA=N/A
SPLASH=splash10-052f-0449000000-ac5602f37cf9fba1f889
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06954	56.0
93.06945	51.0
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105.03416	21.0
108.0914	30.0
109.10191	37.0
111.05854	21.0
119.08279	56.0
121.10005	81.0
123.04428	29.0
123.10893	22.0
128.061	20.0
130.06519	23.0
130.08321	20.0
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133.10289	39.0
135.1187	89.0
137.13458	11.0
143.08752	36.0
144.07658	24.0
145.10194	75.0
147.12305	36.0
149.13188	29.0
157.01642	24.0
157.09612	28.0
159.07651	32.0
159.11705	105.0
160.11967	42.0
161.13391	59.0
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163.10941	22.0
165.08778	27.0
166.07375	35.0
171.1116	30.0
172.07916	20.0
173.13437	27.0
174.14061	59.0
175.11115	27.0
175.13876	21.0
177.05461	16.0
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179.04491	29.0
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185.12907	25.0
187.11017	23.0
187.15344	31.0
189.16286	52.0
191.10268	21.0
193.08156	44.0
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195.13255	16.0
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199.14308	115.0
201.16505	22.0
202.1104	20.0
203.14427	20.0
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207.14038	47.0
210.08717	24.0
211.14867	40.0
213.06372	26.0
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225.05542	22.0
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226.16795	17.0
231.13509	49.0
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232.17635	14.0
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240.07162	36.0
241.19951	19.0
242.18903	16.0
244.12276	16.0
245.15337	38.0
247.16785	21.0
248.17233	41.0
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250.16641	22.0
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255.10139	19.0
255.16968	21.0
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257.06696	19.0
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259.17273	24.0
259.19812	21.0
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263.17429	17.0
263.19916	12.0
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269.07925	24.0
270.15628	20.0
273.18854	23.0
277.98523	30.0
281.16885	23.0
281.2244	59.0
282.23209	34.0
284.32977	18.0
285.14346	21.0
285.59204	20.0
285.6868	19.0
287.19836	19.0
289.17438	26.0
289.21924	60.0
295.02335	17.0
297.10605	29.0
297.22205	18.0
298.04813	23.0
299.19974	54.0
299.24832	15.0
300.19733	14.0
302.54837	32.0
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305.13226	18.0
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305.23056	33.0
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309.44681	32.0
310.11084	32.0
311.24103	20.0
313.2121	29.0
315.13251	18.0
315.68668	40.0
316.13498	17.0
322.21509	36.0
322.27197	15.0
323.20151	32.0
323.23615	78.0
324.23785	26.0
325.23856	12.0
327.16428	28.0
327.23727	49.0
329.66776	22.0
329.71463	16.0
333.20529	23.0
335.19922	38.0
337.16293	39.0
338.16974	29.0
339.08102	23.0
339.11258	38.0
339.21188	26.0
339.67267	24.0
340.0946	15.0
340.28577	17.0
341.24637	1045.0
342.24719	373.0
343.08176	37.0
343.15982	21.0
343.24258	25.0
344.00427	20.0
344.17636	24.0
345.09567	21.0
345.17502	16.0
345.24741	27.0
346.23511	16.0
348.6362	31.0
350.68958	39.0
353.19809	25.0
356.35345	27.0
357.08878	18.0
357.13202	18.0
357.19836	30.0
357.24719	13.0
358.03033	19.0
358.12369	17.0
358.23935	66.0
358.28799	19.0
359.2243	124.0
359.25958	531.0
360.1644	27.0
360.26288	235.0
361.11932	24.0
361.17551	65.0
361.25897	21.0
362.19809	24.0
362.26349	28.0
443.13974	14.0
454.31516	22.0
489.2692	21.0
490.37646	24.0
513.80011	24.0
572.39044	14.0
739.26135	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000391
PEPMASS=359.257371
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0218; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000391
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000391
SCANS=2117
ADDUCT=[M+H]+
EXACTMASS=358.25007118483404
FORMULA=N/A
SPLASH=splash10-0006-1946000000-1635b80ab02ce5785f8c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05476	2374.8
81.07066	8832.4
83.08658	3609.6
93.07076	5404.4
94.13868	2528.7
95.08059	2924.8
95.08569	11512.5
105.07047	8470.4
107.08619	11982.9
109.10188	3962.9
117.07054	2601.3
119.08609	7651.8
121.10149	5689.4
123.11763	2899.4
127.03168	2492.1
129.07028	4179.7
131.08585	9501.2
132.85265	2560.1
133.10172	9271.4
135.11737	7227.7
137.05992	24641.6
137.0963	2414.3
143.08569	6486.8
145.10158	10666.2
147.117	16496.4
157.10182	7016.9
159.11703	15557.2
161.13239	14296.2
167.1703	2537.3
169.10185	5922.0
170.09769	2562.8
171.11665	26658.1
173.1331	10363.5
175.07487	11760.0
175.14883	6592.2
183.11801	3185.4
185.13322	10848.4
187.07529	18770.6
187.1489	5926.3
189.09125	2726.4
193.12363	3930.9
197.13293	7144.6
199.14839	16710.1
201.16537	3032.6
211.1492	3247.0
213.12836	13843.0
213.16339	15928.4
215.14369	2669.6
217.08572	4278.1
223.14796	2623.5
227.18021	5041.5
229.159	3591.6
231.138	12704.0
233.15434	6857.3
247.16951	5350.2
253.19621	8099.8
254.20317	4031.9
259.17029	5730.6
279.10324	3850.9
279.21152	8886.6
281.22708	19305.8
291.10196	4218.3
296.26288	2722.1
299.19965	11343.6
299.48022	2465.0
305.22662	10262.1
311.1319	3529.6
323.12857	6404.3
323.23694	29977.4
341.24744	155821.0
359.16684	3608.7
359.2597	23953.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000392
PEPMASS=359.257322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0219; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000392
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000392
SCANS=2118
ADDUCT=[M+H]+
EXACTMASS=358.25002184584804
FORMULA=N/A
SPLASH=splash10-0006-2529000000-ca8ad0af596d5c10e490
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.93866	930.4
61.28768	907.0
69.51108	957.3
85.02889	1277.7
92.66052	1935.0
95.0859	2237.1
105.89268	1263.9
107.08598	2142.3
107.58801	1006.3
109.10139	1444.7
145.04955	1784.0
159.11687	1179.5
185.06425	2078.9
197.06461	7529.6
215.17921	1195.8
254.20305	4189.9
281.22559	1973.6
305.22522	1720.2
323.23721	7524.7
341.24466	19793.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000393
PEPMASS=359.257408
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0218; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000393
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000393
SCANS=2119
ADDUCT=[M+H]+
EXACTMASS=358.250108054182
FORMULA=N/A
SPLASH=splash10-001l-5924000000-b0368e14d53f0fe857a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.01534	2820.2
51.01573	5395.3
51.01612	6620.3
51.01651	5623.9
51.01691	3172.7
55.05292	925.9
55.05336	3626.4
55.0538	7686.7
55.05424	16101.1
55.05468	14621.2
55.05511	7397.2
55.05555	3468.8
55.05599	1297.2
56.04815	1485.4
56.0486	4637.8
56.04905	8677.2
56.0495	10687.9
56.04995	9017.4
56.0504	4987.5
56.05085	1614.3
57.06875	2464.4
57.06921	5718.4
57.06968	8489.5
57.07014	8909.6
57.0706	6648.8
57.07106	3293.5
57.71714	2912.0
57.71761	4530.6
57.71808	5193.2
57.71855	4507.6
57.71902	2806.0
61.7494	3380.3
61.74992	5283.9
61.75044	5978.1
61.75096	4988.1
61.75148	2892.8
66.1969	4134.3
66.19747	5877.5
66.19805	6166.9
66.19863	5046.7
66.19921	3213.3
67.0518	2171.0
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67.05357	28229.8
67.05415	40274.0
67.05474	35080.1
67.05533	20785.3
67.05592	7609.9
67.05651	599.1
69.06781	1692.3
69.06842	5768.6
69.06904	10679.1
69.06966	13077.2
69.07027	11073.3
69.07089	6232.6
69.0715	1841.3
70.27211	2414.2
70.27274	4425.4
70.27338	5305.9
70.27401	4626.0
70.27464	3001.6
71.04753	1917.2
71.04818	4419.6
71.04882	6072.0
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73.0452	3357.0
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73.04655	10829.9
73.04721	10453.8
73.04788	6633.9
73.04855	2375.5
79.05111	1853.9
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79.05338	32488.7
79.05413	42851.4
79.05489	33109.2
79.05564	18753.5
79.0564	5106.3
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81.06746	9533.0
81.06824	28735.0
81.06903	49513.6
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81.07059	47911.4
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81.07294	955.3
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86.09513	10128.6
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91.05318	31706.9
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121.09569	2008.9
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359.11292	109856.9
359.12021	74961.4
359.12753	34022.6
359.13483	2538.3
359.14944	4934.8
359.15677	6242.0
359.16406	5337.1
359.17136	9046.3
359.17868	19851.5
359.18597	44218.9
359.1933	74052.6
359.20059	88783.8
359.20792	69132.3
359.21521	44999.3
359.22253	21462.9
359.22983	11183.3
359.23715	14074.8
359.24448	36628.1
359.25177	61972.4
359.25909	78517.0
359.26639	54931.4
359.27371	27125.5
359.28101	4097.2
360.16733	2330.7
360.17468	6286.3
360.18201	9965.2
360.18936	10592.8
360.19669	7756.4
360.20404	3794.5
360.24808	3290.6
360.25543	6115.1
360.26276	7422.8
360.27011	6283.8
360.27744	3674.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000394
PEPMASS=359.258033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000394
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000394
SCANS=2120
ADDUCT=[M+H]+
EXACTMASS=358.25073276755603
FORMULA=N/A
SPLASH=splash10-0006-2329000000-0cd86411c425c2f3ed83
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.38652	2743.1
81.06995	3183.1
86.25164	2754.0
93.25078	3094.4
95.08573	4013.9
95.81807	2875.1
97.06513	6766.5
99.04453	5711.0
113.05979	4428.2
115.34503	3034.3
121.1013	4747.4
141.09137	5320.7
148.33441	3326.6
149.31116	3132.2
159.11623	4067.1
169.50653	3474.5
171.11694	7919.1
199.14815	4057.7
213.12697	4866.2
213.16371	5687.1
231.13858	5594.2
259.16977	4053.6
281.22455	7707.6
305.22498	4466.3
307.18976	3757.5
323.23624	10732.4
341.24701	63979.1
342.25012	18427.5
359.25769	10086.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000395
PEPMASS=359.257599
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0216; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000395
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000395
SCANS=2121
ADDUCT=[M+H]+
EXACTMASS=358.250298876953
FORMULA=N/A
SPLASH=splash10-0gdl-2898000000-26fa098c9434279c3b7a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.88864	1911.6
55.055	21992.1
57.07052	3674.0
67.05494	17887.0
69.03391	2197.3
69.07026	8700.4
71.04971	4549.1
75.59586	1877.6
77.66043	2011.7
79.0547	15145.8
81.06628	2774.3
81.07046	33298.7
83.04957	3849.4
83.08093	3212.1
83.08603	101885.4
85.06511	4971.0
91.0546	13119.7
93.07017	23167.0
95.04942	3066.5
95.07988	3002.4
95.08589	56161.9
97.06477	4230.7
97.10159	2789.2
99.08072	3853.5
105.07003	28513.9
107.04921	2411.9
107.08571	30700.5
109.05789	3500.7
109.06494	50609.9
109.10137	32430.9
111.08047	8564.2
113.05982	9656.5
113.09569	3840.8
117.06973	8746.2
119.08558	27948.9
121.06473	3943.5
121.10128	24651.9
123.08031	11797.4
123.11681	4945.2
129.06969	5843.1
131.08549	30884.5
133.0921	2504.8
133.10121	37313.4
134.83916	2221.3
135.07993	6816.9
135.11667	12634.4
137.09573	3161.6
139.07477	2008.8
141.0692	5695.6
143.08543	69175.1
143.09677	3137.4
145.101	43527.9
147.08006	2002.8
147.11671	26087.7
147.77249	1907.7
148.05215	4927.9
149.05937	3365.0
149.09583	6455.4
149.13191	8478.1
150.40327	2176.8
151.03886	19549.9
153.01787	5593.7
154.07756	3070.4
154.6122	3004.9
155.08531	32587.1
156.09305	6019.7
157.10104	46300.0
159.08029	55218.2
159.11667	55341.7
161.09572	16168.5
161.13205	18207.2
163.14781	2239.6
165.12625	2253.9
167.08514	5916.1
168.04135	11769.3
168.09358	3655.7
169.10106	123784.8
170.10854	5808.9
171.02832	2870.3
171.11674	48071.5
173.09566	7706.1
173.13252	21733.0
175.11194	5798.4
175.14816	6536.4
177.12558	1886.5
180.0934	1955.9
181.10059	22043.8
182.10892	2443.4
183.11662	83801.0
184.1239	4470.0
185.09579	4533.3
185.13251	33379.4
187.11163	26017.7
187.14793	11614.2
189.12633	6332.1
193.0994	2675.6
195.11667	53171.3
196.12375	2606.5
197.13216	34381.2
198.13962	3776.0
199.02322	2925.4
199.11107	3433.9
199.1485	15286.4
201.12701	17701.0
201.16353	4413.2
203.03201	1937.3
203.14262	4066.2
208.12563	2699.2
209.13206	40123.9
210.14001	5219.5
211.14754	15269.4
212.15514	3593.1
213.12723	20470.9
213.16324	21861.6
215.14339	9502.6
221.13144	3784.3
222.14064	2881.1
223.14793	29110.8
225.16325	33250.0
226.17091	2681.4
227.06963	4788.0
227.14241	9354.7
227.17902	70347.8
229.15808	3051.7
229.19466	3070.2
231.13756	11096.5
231.17334	2749.5
235.14735	4101.8
236.15665	12136.4
237.05443	2305.8
237.16356	14371.4
239.14255	5443.5
239.17883	3811.5
241.1579	18188.7
241.19449	16514.6
241.25587	2038.4
245.15379	6832.6
249.16339	8172.3
251.07141	2162.9
251.17905	309290.4
252.18707	13100.1
253.19252	5471.6
254.05615	3583.0
254.16548	3223.5
255.0643	21576.8
255.17433	13095.2
255.20926	2309.1
257.18817	3334.2
259.1687	27852.4
265.19415	14616.3
267.06458	2850.0
267.17444	7226.9
269.08054	24174.5
269.18945	115913.2
270.08835	8924.3
273.07422	3354.4
273.18454	32784.9
279.21042	8644.3
280.21832	31861.9
281.08066	3863.8
281.22629	19920.0
282.05347	4416.1
283.05951	43953.3
285.07477	6117.2
285.18509	3783.8
286.04764	3791.0
295.24063	11180.3
296.06699	9858.5
297.07507	59399.1
297.2207	5415.0
298.08304	184205.6
299.0553	3115.9
299.08777	2150.3
299.23724	2934.1
300.0629	26518.4
301.06973	54304.2
305.22476	13214.1
311.05457	7549.5
313.07004	92804.5
314.0416	22250.5
314.07452	4363.7
315.08569	156563.0
316.09482	2789.0
323.19934	2891.7
323.23669	37585.5
325.07019	70814.7
326.07758	40552.0
326.22272	6180.3
327.04877	9443.3
327.08606	27686.4
328.05676	7123.4
329.06509	387084.7
341.06534	5859.6
341.24707	142552.5
343.03735	3271.6
343.0806	101020.2
344.08783	60214.9
345.05975	2504.9
359.1124	37154.7
376.39767	2207.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000396
PEPMASS=359.257817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0214; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000396
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000396
SCANS=2122
ADDUCT=[M+H]+
EXACTMASS=358.250516906058
FORMULA=N/A
SPLASH=splash10-0596-1839000000-07d1e3e0e88c2dabf32e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.4964	2487.6
79.05485	3181.0
81.07045	13199.3
83.08602	2605.7
91.05487	5653.3
93.07045	9675.4
95.08604	19416.9
96.88383	2329.3
104.18493	2716.5
105.07	12974.6
107.08603	14325.1
109.10171	19849.1
119.08549	16401.6
121.10151	22802.0
123.11678	3154.8
131.08578	10551.0
133.10147	14903.8
135.11708	14611.9
137.0959	3247.1
145.10179	15742.6
147.11696	25891.5
149.1324	7914.2
157.10104	6928.1
159.11693	39377.2
161.13271	30541.7
163.11266	3849.4
163.14818	5615.5
167.10683	4373.0
171.11644	16372.2
173.13251	20452.1
175.14771	13106.3
179.10692	9496.2
181.12222	3433.6
183.11723	3814.7
185.13271	17215.3
187.05173	2636.0
187.1485	6382.6
191.10617	2483.4
193.1232	8436.1
195.11671	3753.8
197.13268	8479.1
199.14795	15598.4
201.16409	3719.3
205.1227	2877.9
207.13803	5250.9
209.13351	3097.6
211.14734	3177.4
213.12772	4158.5
213.16397	12109.7
215.14375	6747.3
215.17862	3284.7
216.45094	2344.8
219.1395	2845.8
221.15306	6662.4
223.14832	2404.8
225.16275	2526.2
227.14227	4623.5
227.17949	3558.6
229.15897	9418.3
231.13818	4035.6
233.15422	11195.7
245.15393	5025.7
247.16969	5255.4
249.16414	4647.1
253.19438	3826.4
254.20291	6098.0
259.17059	3064.1
263.17816	2492.4
271.16916	2984.8
273.18481	2939.8
279.21051	8032.0
281.22617	21554.3
285.18542	4098.3
295.20923	2701.8
295.24216	10136.8
299.20029	6788.0
299.2381	9297.8
305.22641	13897.3
313.25153	5854.4
323.23688	42738.3
324.28989	70525.0
329.24777	8776.7
341.24771	158444.8
341.31421	58195.3
359.25778	40655.8
359.32614	54062.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000397
PEPMASS=359.258037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000397
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000397
SCANS=2123
ADDUCT=[M+H]+
EXACTMASS=358.250737007434
FORMULA=N/A
SPLASH=splash10-0006-0649000000-e94777416ab42faa0bbe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07047	4196.9
83.08623	3942.5
93.07045	5602.5
95.08614	10036.6
105.07029	7410.8
105.33231	2095.4
107.08591	6652.5
109.10144	3778.7
119.08565	9985.8
121.1016	6397.6
131.08597	4788.3
133.1012	7281.7
135.11685	5499.8
140.21654	2465.5
143.08488	2703.1
145.10123	4629.6
147.1167	7810.2
155.98848	2354.3
157.10156	4725.3
159.11696	17345.6
161.13268	8340.6
169.10091	5403.5
171.11679	26008.3
173.13293	6887.8
183.11699	2625.3
185.1181	2396.3
185.13243	11804.1
187.14807	5090.5
191.09064	2816.1
195.11699	5172.1
197.13255	5416.1
199.1485	18543.3
211.14923	4120.8
213.12784	24334.7
213.16351	16375.4
215.14482	2618.2
219.13873	2327.4
223.14719	3468.5
227.17799	5233.3
231.13834	14940.8
233.15359	5816.5
241.19495	2829.4
245.15312	4025.1
247.16827	4012.6
253.19482	3781.6
254.20206	6790.2
259.17081	3875.0
269.242	2381.8
279.21091	9767.7
281.2258	21999.8
305.22629	11970.9
323.23666	32034.6
341.2475	191551.1
359.25821	17662.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000398
PEPMASS=359.257552
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=33.33
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0216; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000398
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000398
SCANS=2124
ADDUCT=[M+H]+
EXACTMASS=358.250251799626
FORMULA=N/A
SPLASH=splash10-0a4l-4907000000-57dc570232c9d16b240d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05509	3645.2
69.32355	3784.1
74.11555	1943.2
77.07163	1991.4
81.07064	5961.3
93.07062	3215.2
95.08604	6176.2
105.07054	2873.5
107.08634	7297.8
119.08522	3632.7
121.10132	5414.2
122.54137	2025.1
133.10147	5411.1
135.11655	2277.2
147.11659	2304.9
149.22258	1970.9
159.11681	7106.1
161.13289	4720.1
164.43521	2250.0
173.13252	4442.3
185.13258	2726.2
281.2265	2856.6
305.23019	2317.9
323.23773	2628.8
341.24768	22963.0
359.25723	16777.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000399
PEPMASS=359.257599
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0216; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000399
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000399
SCANS=2125
ADDUCT=[M+H]+
EXACTMASS=358.25029936
FORMULA=N/A
SPLASH=splash10-0a4l-0649000000-d51553c21ae9119adc43
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06918	58.0
83.08646	28.0
84.74066	24.0
90.05791	55.0
91.05412	21.0
96.68173	29.0
97.10232	22.0
99.08063	20.0
105.07181	19.0
105.50921	42.0
107.08875	41.0
108.08748	22.0
109.0547	22.0
109.09795	45.0
111.11591	30.0
113.05904	33.0
116.11474	25.0
117.05628	15.0
118.06259	22.0
119.08611	97.0
120.08757	17.0
121.09856	72.0
122.23733	24.0
123.04668	22.0
123.08221	72.0
123.11523	15.0
124.11947	22.0
127.09073	26.0
128.0569	19.0
129.07739	55.0
130.06465	26.0
131.08522	44.0
133.07069	23.0
133.10255	135.0
135.11475	70.0
136.11942	24.0
137.05501	27.0
137.10429	34.0
137.13295	16.0
139.0782	22.0
139.10526	25.0
141.07185	44.0
143.08583	56.0
144.08853	16.0
145.10428	130.0
146.11366	63.0
146.37067	14.0
147.11768	163.0
148.12006	53.0
148.31773	20.0
149.13037	24.0
151.10548	23.0
152.08267	22.0
154.11203	22.0
155.44946	23.0
157.09932	90.0
158.10312	42.0
159.08189	24.0
159.11563	124.0
160.87192	41.0
161.09795	11.0
161.13011	118.0
162.0941	38.0
162.1713	15.0
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412.15851	23.0
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452.19641	13.0
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479.24701	16.0
512.22986	15.0
523.34991	25.0
565.16217	25.0
591.28302	17.0
635.36749	11.0
654.2641	21.0
1112.52759	19.0
1366.35596	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039A
PEPMASS=359.257556
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0216; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039A
SCANS=2126
ADDUCT=[M+H]+
EXACTMASS=358.25025617
FORMULA=N/A
SPLASH=splash10-0a4l-0549000000-d041e985ad70aff385e9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07361	51.0
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357.09119	21.0
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358.09702	26.0
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358.18768	31.0
358.22699	90.0
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359.14478	39.0
359.18338	65.0
359.25815	1175.0
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360.18506	31.0
360.26239	273.0
360.79272	31.0
361.15799	57.0
361.21552	18.0
361.95673	16.0
362.08276	11.0
362.17993	40.0
362.24863	80.0
363.24988	21.0
363.27747	15.0
369.07584	22.0
386.06415	22.0
424.27335	14.0
431.24649	19.0
435.09714	17.0
441.11414	22.0
464.25473	23.0
468.12265	15.0
498.15375	11.0
513.25824	15.0
520.85217	19.0
577.18585	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039B
PEPMASS=359.257529
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0217; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039B
SCANS=2127
ADDUCT=[M+H]+
EXACTMASS=358.25022938
FORMULA=N/A
SPLASH=splash10-0006-0459000000-5dafe0e336012430c64f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.02914	16.0
93.06727	32.0
118.12553	18.0
119.08627	20.0
124.99122	34.0
131.95268	37.0
135.11765	72.0
141.09128	24.0
145.04927	22.0
145.10164	34.0
149.1344	25.0
157.16313	26.0
159.1178	76.0
160.51907	31.0
164.19881	28.0
165.07487	40.0
170.10214	30.0
171.11874	113.0
173.13097	18.0
175.10867	21.0
175.147	15.0
176.14709	20.0
177.12498	22.0
181.09729	19.0
181.58325	36.0
183.65959	16.0
185.12952	61.0
189.01224	23.0
197.12804	52.0
199.1451	49.0
200.11852	19.0
201.94257	23.0
207.0545	45.0
213.13077	67.0
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214.12892	23.0
215.13448	23.0
216.14111	21.0
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220.25798	15.0
225.15152	24.0
227.1759	61.0
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231.13541	45.0
233.15643	39.0
237.1718	19.0
237.71808	13.0
239.99852	29.0
240.18825	19.0
241.16196	24.0
245.04393	20.0
245.15616	70.0
247.14986	20.0
247.17047	18.0
253.20374	22.0
254.17763	28.0
254.21544	33.0
256.97021	29.0
257.19373	11.0
273.19186	19.0
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281.23026	66.0
285.18515	26.0
297.08035	24.0
298.13431	31.0
305.22922	34.0
306.12918	32.0
315.00732	17.0
318.97937	49.0
321.23932	33.0
323.2417	70.0
323.96741	32.0
325.22156	41.0
330.03009	38.0
336.94159	22.0
337.7709	20.0
339.23367	39.0
340.54913	17.0
341.24973	705.0
342.18219	17.0
342.24695	137.0
343.25082	42.0
344.12463	16.0
350.59903	33.0
359.16571	19.0
359.26059	142.0
360.22437	69.0
360.27069	173.0
361.15634	13.0
361.27032	30.0
362.24402	19.0
372.90359	14.0
717.45178	21.0
1537.33704	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039C
PEPMASS=359.257648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0216; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039C
SCANS=2128
ADDUCT=[M+H]+
EXACTMASS=358.250348445388
FORMULA=N/A
SPLASH=splash10-0006-1539000000-d478cf8fbd24473e0914
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.35844	2142.9
76.36249	5138.1
76.36614	3368.3
81.07056	4339.7
84.53807	2151.6
91.05493	3210.1
93.07078	3433.6
95.0863	6917.1
105.07063	6650.3
107.08636	8397.5
119.08624	6057.0
121.10185	4123.4
133.10158	5550.8
145.10149	3238.9
147.11763	9939.7
157.10092	2655.1
159.1172	8372.8
161.13318	4580.3
169.10139	4471.4
171.11653	15620.0
173.13333	6409.1
175.14867	2334.0
185.13263	5650.6
187.14905	3281.4
189.16376	2816.2
197.13321	3964.7
199.149	7573.6
205.62064	2582.6
213.12738	12261.3
213.16409	10874.3
215.14508	2803.4
227.18048	5071.9
231.13879	6793.6
233.15517	3702.9
235.14819	2342.3
247.17082	4089.2
254.20233	3584.3
259.1691	6559.2
279.21255	5241.9
281.22601	18147.7
305.22711	7531.7
305.39282	2461.8
305.42853	5445.8
305.46051	6862.7
305.4892	3214.7
323.23721	18441.6
341.24759	126205.7
359.25937	23579.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039D
PEPMASS=359.257674
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0215; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039D
SCANS=2129
ADDUCT=[M+H]+
EXACTMASS=358.25037448650704
FORMULA=N/A
SPLASH=splash10-0596-1935000000-929015a76c2bb26c26d8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05494	3502.7
81.0704	12044.7
83.08621	4230.7
84.08141	6208.5
91.05469	3252.9
93.07048	9375.5
95.08589	7892.3
105.07027	10125.0
107.08582	15748.2
109.10162	10978.5
119.08575	14663.0
121.10165	16096.1
123.1171	2645.6
128.07092	37089.9
130.08656	3812.8
131.08585	6508.9
133.10101	12878.8
135.11714	11977.2
137.09673	2300.9
145.10095	11253.8
147.11685	21160.0
149.1324	8803.8
151.11272	3050.2
157.10156	2820.5
159.11699	42496.2
161.1324	27173.1
163.11157	4952.5
163.14732	4162.6
167.106	3604.0
171.11729	6737.5
173.13272	17490.8
175.14796	7935.2
177.12737	2923.2
179.10663	6768.4
181.12321	4817.5
185.13283	10316.5
187.14841	4237.5
189.12752	3778.5
193.12225	8497.2
197.13257	3638.1
199.14815	12312.0
211.14796	2873.7
213.12802	3295.4
213.16376	12310.5
220.64362	2698.8
222.12379	2762.8
223.14868	5187.3
225.16457	4255.3
227.17941	2563.7
233.15324	4140.3
245.15268	4878.3
247.14795	3199.5
251.14314	3453.2
254.11736	6123.0
254.20245	3892.9
259.17026	4877.5
265.15869	3242.7
267.17737	3431.3
273.18515	3198.3
279.21124	4272.1
281.19897	3216.7
281.22592	18881.0
285.18576	2975.9
295.24182	5352.1
297.224	3095.7
299.20044	8398.9
299.23471	5755.9
305.22604	9860.9
309.22299	2437.3
313.16269	3697.1
323.23712	31711.5
325.44708	2400.7
329.2475	8475.4
341.24765	128798.1
359.1604	11112.0
359.25879	27069.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039E
PEPMASS=359.257614
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0216; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039E
SCANS=2130
ADDUCT=[M+H]+
EXACTMASS=358.25031414
FORMULA=N/A
SPLASH=splash10-0a4l-0339000000-3ef9b63d4300646f4a94
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.02539	23.0
81.07064	24.0
89.34356	17.0
102.05228	28.0
109.10526	47.0
110.06484	28.0
119.08856	22.0
128.06094	28.0
129.0732	36.0
131.08916	15.0
133.1028	22.0
135.11717	17.0
137.09685	20.0
137.13312	36.0
141.10031	22.0
145.05873	19.0
145.10243	16.0
146.06248	19.0
148.00143	17.0
148.12009	32.0
149.01045	19.0
149.13052	37.0
150.06441	24.0
152.12656	33.0
154.04546	21.0
157.09888	63.0
158.05431	18.0
159.11366	115.0
161.13718	42.0
163.11043	46.0
167.07051	19.0
170.11263	20.0
171.11751	23.0
172.12259	30.0
173.05167	26.0
173.13255	46.0
175.10826	32.0
176.10086	24.0
179.10521	28.0
179.14491	23.0
180.06273	18.0
181.12604	25.0
185.13278	14.0
187.14558	38.0
189.12691	17.0
191.10542	16.0
196.14171	33.0
198.58522	31.0
199.15086	43.0
201.16037	32.0
203.06003	27.0
211.1817	21.0
213.17406	31.0
214.49738	28.0
217.16324	19.0
225.10152	28.0
227.10434	35.0
227.18019	21.0
230.15605	17.0
231.0816	24.0
232.14355	23.0
233.03285	22.0
233.16273	21.0
235.1673	52.0
237.0524	32.0
237.22404	27.0
238.12651	31.0
245.09323	14.0
248.02548	18.0
252.65515	30.0
253.08374	23.0
254.19896	24.0
258.06815	19.0
269.15735	23.0
270.09595	22.0
271.05597	25.0
272.2009	22.0
273.18698	20.0
274.57233	17.0
276.95758	14.0
277.14008	22.0
277.62506	22.0
279.20761	44.0
280.12643	25.0
280.62769	27.0
281.19702	14.0
281.22885	33.0
283.64069	15.0
284.16901	19.0
285.16168	22.0
285.19611	23.0
287.07755	28.0
293.08185	20.0
293.16272	19.0
293.55731	18.0
294.11023	20.0
295.20715	26.0
297.07254	19.0
297.16733	19.0
299.20215	56.0
302.26257	32.0
303.15558	18.0
304.65985	28.0
305.05804	15.0
305.22678	22.0
308.28482	18.0
312.92957	19.0
313.17184	18.0
314.17026	25.0
323.15335	14.0
323.24652	39.0
324.13565	31.0
326.18137	14.0
329.09753	13.0
330.71274	21.0
330.93549	16.0
332.24072	32.0
333.24323	28.0
333.49136	24.0
333.58783	19.0
334.16034	27.0
334.24173	25.0
338.23535	13.0
338.62695	35.0
338.66528	48.0
338.91534	14.0
339.10092	29.0
339.17648	16.0
339.62698	31.0
340.09595	23.0
340.15781	28.0
340.19888	17.0
340.66351	19.0
341.2468	433.0
341.43387	29.0
341.914	17.0
342.14908	25.0
342.24872	74.0
343.08051	24.0
343.12338	19.0
343.25406	46.0
346.15793	31.0
346.5827	23.0
348.1347	24.0
348.67908	55.0
349.58722	36.0
350.12561	32.0
350.70346	26.0
352.50949	27.0
353.22418	24.0
355.29367	20.0
355.58502	27.0
357.03479	13.0
357.17874	79.0
357.25412	60.0
357.84668	32.0
358.11914	18.0
358.19061	56.0
358.23553	51.0
358.27188	26.0
358.64328	27.0
359.04794	22.0
359.18555	43.0
359.26129	314.0
359.35312	18.0
359.54004	35.0
359.93271	18.0
360.11163	15.0
360.15155	20.0
360.21136	58.0
360.26495	117.0
360.53601	30.0
361.14914	34.0
361.18579	45.0
361.24786	19.0
361.57452	11.0
361.65247	11.0
361.71228	11.0
362.09872	22.0
362.1832	52.0
362.24225	24.0
363.27347	25.0
364.28082	19.0
365.07816	13.0
388.19571	14.0
426.26385	25.0
428.27362	18.0
430.24466	11.0
468.23807	34.0
562.37744	15.0
564.34076	18.0
659.23309	13.0
660.33685	12.0
1951.36731	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039F
PEPMASS=359.257609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0216; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039F
SCANS=2131
ADDUCT=[M+H]+
EXACTMASS=358.25030918
FORMULA=N/A
SPLASH=splash10-0006-0975000000-5ef915390e87eec9423a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08577	215.0
105.06962	337.0
107.08459	214.0
109.09981	112.0
117.06919	102.0
119.08617	342.0
120.08913	87.0
121.10388	79.0
127.07384	76.0
129.06825	127.0
131.08534	121.0
133.10165	350.0
135.11494	104.0
143.08745	86.0
145.10132	391.0
147.11598	236.0
153.09106	100.0
157.09956	120.0
159.11684	449.0
161.13261	227.0
169.10323	161.0
171.11758	640.0
172.086	91.0
172.12068	168.0
173.13077	332.0
177.08743	84.0
179.10696	133.0
183.12025	129.0
185.12901	207.0
187.14787	269.0
193.12297	143.0
195.11287	81.0
197.13075	139.0
199.14938	352.0
200.14931	80.0
211.1451	170.0
213.12566	371.0
213.16243	689.0
214.13434	88.0
214.16589	107.0
227.17673	376.0
231.13943	347.0
233.15399	181.0
239.17941	290.0
240.18138	169.0
241.15646	85.0
245.15349	169.0
247.17035	150.0
254.20468	503.0
259.17007	354.0
260.17749	110.0
273.18048	96.0
279.21353	199.0
281.22726	460.0
282.23083	145.0
295.24442	81.0
305.22601	183.0
323.23792	350.0
324.24207	131.0
337.21304	100.0
341.24847	3042.0
342.25354	476.0
359.26135	84.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039G
PEPMASS=359.258568
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0206; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039G
SCANS=2132
ADDUCT=[M+H]+
EXACTMASS=358.25126811110204
FORMULA=N/A
SPLASH=splash10-0006-0659000000-fae4fdb4849b1a338037
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07037	4989.1
87.48493	2272.4
91.05435	2374.8
93.07063	2748.7
95.08609	6334.5
105.07044	5714.1
107.0863	6061.4
119.08582	6195.4
121.1012	5145.7
121.52767	2161.9
123.11642	2225.6
131.08589	5551.7
133.10143	7811.0
135.11713	2916.7
145.10156	7688.9
147.11746	5812.5
157.10132	4529.7
159.11708	17630.9
161.13292	8842.8
165.08925	2404.0
169.10214	5363.4
171.11674	18484.1
173.13263	5595.1
175.14851	3507.0
185.13298	8161.3
187.14864	4540.3
191.06577	2459.9
197.13235	2916.4
199.14827	10593.3
201.16476	3068.6
211.14795	3785.3
213.12814	16101.6
213.16367	18316.0
216.10239	2493.1
225.16338	3055.5
227.1433	2829.0
227.17981	3860.9
229.15891	2848.6
231.13777	14889.5
233.15434	4637.3
241.16031	3253.0
247.16927	2866.3
254.20409	4709.7
259.16959	6220.6
279.21045	8300.5
281.2262	18201.0
305.22693	10031.7
309.28149	3243.4
323.23788	20134.9
341.2478	149222.4
345.94614	2345.5
359.26056	15079.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039H
PEPMASS=359.257722
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=33.33
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0215; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039H
SCANS=2133
ADDUCT=[M+H]+
EXACTMASS=358.250421824306
FORMULA=N/A
SPLASH=splash10-0a4l-6906000000-1a63e5d48e3e0b5966bd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03958	2938.4
55.05502	2747.4
57.95469	1983.8
67.05513	4024.3
67.75616	8143.5
68.19682	1816.7
68.99213	2176.5
79.05473	3182.4
81.07056	8697.8
81.84026	1969.2
83.08607	2327.6
83.61326	2233.4
85.00345	2176.1
89.75193	1707.1
93.07066	5959.4
95.04994	2429.4
95.08611	6126.3
101.1186	1809.8
105.07039	6455.6
107.08623	6710.2
107.86349	2080.8
108.46608	1709.1
109.10152	3180.2
117.07053	2418.2
119.08569	7956.6
121.10169	7228.1
125.72456	1835.0
128.5457	2017.1
133.10139	2846.1
135.11681	2964.4
145.10114	3086.3
146.85022	2082.3
147.11702	5731.1
149.13263	2160.3
157.10071	2131.0
159.11687	10421.3
161.13272	3685.6
173.13231	4199.3
183.11754	2406.1
185.1328	2558.9
199.14769	2617.5
281.22638	3080.2
305.22659	2456.5
323.23776	5093.3
341.24698	30623.2
359.25845	25864.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039I
PEPMASS=359.257729
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0215; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039I
SCANS=2134
ADDUCT=[M+H]+
EXACTMASS=358.25042914
FORMULA=N/A
SPLASH=splash10-0a4l-0659000000-b9244994484e8079badd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.7963	21.0
84.07864	21.0
85.0658	34.0
105.03186	16.0
105.06705	33.0
109.06345	24.0
109.10143	32.0
111.11317	21.0
115.05399	38.0
119.08397	83.0
121.09977	105.0
123.05289	30.0
123.077	27.0
124.07666	57.0
126.04683	29.0
130.07437	24.0
131.08565	29.0
132.93263	17.0
133.10168	79.0
139.11006	22.0
141.07292	58.0
142.07899	23.0
143.08539	52.0
145.09729	68.0
147.03136	32.0
147.11684	87.0
149.12787	27.0
151.03386	24.0
153.09111	22.0
155.08807	33.0
157.1028	103.0
159.07864	26.0
159.11133	57.0
160.12167	18.0
161.12921	108.0
163.07587	44.0
163.14546	50.0
164.15561	26.0
167.11099	19.0
169.10052	23.0
171.08403	24.0
171.12025	110.0
172.12025	38.0
173.08447	28.0
173.13054	104.0
175.11472	28.0
175.1489	35.0
177.08192	20.0
177.16747	20.0
179.1028	50.0
183.1158	53.0
185.13277	124.0
191.10571	44.0
191.14769	20.0
192.10767	28.0
193.12312	18.0
195.11407	38.0
195.13742	25.0
197.13257	50.0
199.14612	55.0
200.14761	20.0
201.08934	17.0
202.10249	26.0
206.10265	16.0
207.12881	33.0
209.07135	23.0
209.13023	49.0
210.14052	21.0
211.14929	38.0
213.12691	37.0
213.17322	52.0
214.17291	30.0
215.14513	85.0
217.12782	28.0
217.15656	27.0
218.04045	39.0
220.01051	14.0
221.15572	28.0
223.14717	48.0
226.5112	37.0
227.57866	24.0
229.15413	38.0
231.13316	40.0
233.15506	122.0
234.14871	35.0
237.16037	27.0
240.11836	21.0
241.19624	20.0
242.06882	27.0
243.11314	22.0
245.14711	41.0
247.15108	36.0
248.17531	49.0
249.12106	38.0
251.17369	73.0
252.18176	17.0
254.11949	23.0
255.10678	31.0
257.14737	22.0
259.16617	34.0
263.04382	26.0
264.03003	25.0
268.18793	37.0
268.21527	20.0
270.18967	22.0
271.20837	21.0
272.16379	17.0
276.12311	24.0
277.19165	21.0
279.09521	11.0
279.21259	41.0
281.22729	111.0
283.25476	49.0
285.12683	23.0
287.11798	24.0
287.19955	18.0
289.21542	28.0
290.22092	23.0
296.24551	18.0
297.23276	39.0
299.12952	21.0
303.15454	24.0
303.23871	25.0
305.16553	22.0
305.22668	62.0
306.2179	14.0
313.24423	23.0
314.25098	24.0
321.2179	20.0
322.09155	23.0
323.23505	184.0
324.24106	80.0
325.21478	83.0
326.67944	35.0
327.23666	37.0
329.2514	18.0
334.67874	30.0
335.67825	26.0
338.12738	20.0
339.13824	20.0
341.19016	21.0
341.24576	738.0
342.2475	86.0
343.22681	45.0
343.31946	11.0
343.99374	11.0
344.97549	12.0
347.15952	24.0
347.61942	26.0
349.15582	26.0
353.18491	25.0
357.16724	12.0
357.21005	34.0
357.80118	22.0
358.0314	21.0
358.10104	22.0
358.15726	19.0
358.20215	148.0
358.24112	49.0
359.08368	14.0
359.25964	667.0
359.98294	19.0
360.15759	29.0
360.26056	224.0
361.1376	15.0
361.22781	41.0
361.26254	37.0
367.18021	19.0
377.07214	21.0
379.0994	13.0
395.28488	21.0
443.20566	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039J
PEPMASS=359.257876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0213; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039J
SCANS=2135
ADDUCT=[M+H]+
EXACTMASS=358.250575846528
FORMULA=N/A
SPLASH=splash10-0a4u-5922000000-483c42b1c83012fb0d09
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01865	7150.7
55.05505	21669.8
56.05025	5991.3
57.03422	3138.3
57.07072	4261.4
65.03916	3586.7
67.05493	36040.0
69.03411	7184.6
69.07053	20148.6
70.02927	2678.0
70.0658	19591.9
71.04976	8624.0
71.08627	3768.2
71.73372	2373.6
72.08142	24537.4
74.02419	2742.7
74.06065	5705.5
79.05486	27001.4
81.0705	53548.4
82.06567	8658.1
83.04967	5706.9
83.06108	4695.8
83.08601	9894.1
84.04488	10306.0
84.08139	21768.4
85.02892	4130.5
85.06543	6632.3
86.05994	2611.4
86.09699	116977.0
87.0558	3903.5
87.1002	10318.3
91.05469	27842.8
93.07045	41420.8
94.34397	2227.1
95.04954	13760.3
95.08613	40104.5
96.08094	4662.6
97.06516	6760.8
97.10152	5608.2
98.02399	6146.0
98.05972	2622.5
99.0445	4647.2
99.08096	7383.3
101.06031	4101.7
103.05471	5020.3
105.07037	42951.2
107.04939	7248.7
107.08601	39787.9
108.08104	4871.6
109.06524	12306.9
109.10176	22511.0
110.0602	8249.8
110.07172	3572.3
110.09663	4449.1
111.0446	3989.8
111.08083	8106.3
112.02274	2863.2
113.05972	4074.4
115.05451	2949.4
116.07094	5821.5
117.07047	11990.5
118.08631	2885.6
119.08581	35511.9
120.08139	6638.9
121.06499	6083.9
121.10152	38330.4
123.04401	4302.1
123.08061	8311.4
123.11697	6736.3
124.07534	2879.4
125.09641	4421.0
127.0849	2983.4
128.06241	3823.3
128.07079	4214.1
129.06932	9205.1
129.10205	2688.6
130.06516	3441.6
130.08623	4618.3
131.04959	2824.2
131.08549	26469.1
132.08095	3179.9
132.1022	7887.4
133.06512	5315.1
133.10146	32040.7
135.08015	8124.9
135.11694	18156.3
136.07521	4493.8
137.05992	7141.8
137.0963	5797.1
137.1324	3556.8
138.09117	4850.2
141.06985	3054.1
141.10207	9615.6
142.0771	5432.9
143.0856	14695.6
143.11749	3485.3
144.08109	7557.2
145.06477	4274.3
145.10149	26326.7
147.04532	3091.5
147.08026	7507.2
147.11702	26706.8
149.05965	3687.5
149.09625	7292.6
149.13264	13829.3
151.11195	4587.4
152.07042	8468.9
153.09039	2989.4
155.08574	7275.9
155.11775	14261.6
157.10155	17318.2
159.07994	3483.4
159.11716	45987.2
161.09593	9417.0
161.13248	22645.9
163.11166	5837.0
163.14885	2816.5
164.07129	2964.2
165.07018	3512.8
165.09082	2997.2
166.08653	5247.8
167.07076	4424.6
167.08453	5410.4
167.10713	3778.3
168.08121	3779.1
169.10164	10357.6
170.10864	2654.9
171.11615	17612.9
173.13252	20412.7
175.07509	5786.4
175.11134	4079.5
175.14758	12938.8
177.08948	2942.7
177.12665	3733.3
179.10687	7171.5
180.08102	4927.5
181.10083	3481.1
181.12103	2913.1
183.08119	3370.5
183.11424	13803.7
185.13249	12804.6
187.14819	10799.7
189.09106	2474.0
191.14236	4686.8
193.12204	5839.6
195.11691	6905.1
196.14444	4608.5
197.10779	4509.6
197.13094	7889.8
198.11452	3230.5
199.14893	12814.2
199.18207	4073.4
200.13977	45264.4
200.18369	9027.4
200.50775	2379.1
201.0912	3454.2
201.12665	6072.0
203.14311	2930.2
204.06363	3669.8
209.13187	3566.5
211.1472	3139.6
213.12755	4643.6
213.16388	7955.6
215.14217	5554.2
221.15286	4299.1
223.1489	3725.5
225.16455	4492.7
227.14203	4225.3
227.17717	4723.8
228.04817	4042.1
228.13409	19279.8
228.17915	3374.1
231.13771	3052.2
233.15277	6564.2
237.16447	3217.1
239.17943	5258.2
247.16975	2974.5
249.16422	3108.6
253.19582	4215.9
257.18994	2903.0
259.16684	3878.3
271.14389	8255.6
271.16956	4060.8
279.20862	4121.6
281.22632	12090.4
295.24152	4858.2
299.138	4890.1
299.237	5701.8
305.17639	2436.4
305.22403	5604.8
313.06961	4379.6
313.2529	3466.9
321.53107	2987.6
323.23438	19558.3
324.16116	4428.3
325.17715	4080.0
329.24658	4623.9
331.16513	10572.3
341.21149	11220.1
341.24789	92374.4
341.28726	6033.8
342.1705	13067.7
342.24146	4500.8
359.07855	4942.8
359.15594	56262.2
359.22452	8650.1
359.26151	44777.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039K
PEPMASS=359.257847
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0214; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039K
SCANS=2136
ADDUCT=[M+H]+
EXACTMASS=358.250547351645
FORMULA=N/A
SPLASH=splash10-0006-1759000000-ea6a7cdd1e4e70e66430
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0549	5075.3
81.07044	15250.2
83.08586	7193.3
85.06495	2443.3
91.05453	3391.9
93.0706	15514.5
95.08611	14862.7
97.10239	2385.6
105.0702	13315.4
107.08582	10485.8
109.10138	9623.9
111.08063	3795.3
113.3795	2462.3
117.07044	4688.4
119.08556	16559.0
121.101	14046.9
123.08022	3262.6
123.11771	4806.8
129.06998	3187.8
131.0856	11460.3
133.10118	19324.6
135.1165	12073.6
141.96352	2345.1
142.43173	2588.4
143.08562	6133.2
145.10135	15197.2
147.11668	17239.2
149.09592	3925.7
149.13225	6601.9
153.09125	3461.2
156.09404	2641.3
157.10088	10864.7
159.11678	33030.2
161.13266	13846.6
163.11183	3201.3
163.14879	4337.1
165.09192	2934.7
167.28076	2375.0
169.10109	13195.5
171.11674	41566.7
173.13301	14413.0
175.1481	5811.7
177.12721	2695.2
179.10693	5076.1
183.11665	4238.2
185.13255	22495.1
187.14813	6729.0
191.10616	3104.2
193.12196	6490.8
194.11667	2762.1
195.11736	6839.9
195.13573	2361.6
197.13214	12375.8
199.14841	24603.2
201.16405	3432.0
207.13618	2795.6
211.14803	5312.8
213.12767	41796.1
213.16357	35812.1
215.1416	5020.9
215.1804	3020.3
223.1481	6015.9
225.16307	6321.4
227.14368	7864.7
227.17883	14594.4
229.15984	4315.9
231.13792	38004.6
233.15373	7735.3
237.16508	3048.0
239.17903	5689.1
241.15898	4094.5
245.15411	7690.7
247.16896	8358.4
249.16495	3019.3
253.19543	4044.2
254.20219	10952.7
255.17334	3277.5
259.16879	13480.5
263.17856	3957.1
267.17273	3174.2
273.112	4233.9
273.18588	5914.2
279.21045	24957.7
281.19333	3538.5
281.22617	42371.2
295.24197	4773.7
299.20206	5635.3
305.22745	18174.8
323.23697	69604.4
341.24753	395513.3
359.16895	3080.9
359.25922	43291.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039L
PEPMASS=359.25784
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0214; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039L
SCANS=2137
ADDUCT=[M+H]+
EXACTMASS=358.250539561203
FORMULA=N/A
SPLASH=splash10-0006-0669000000-738d169f21dc8008c7e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07037	9721.6
83.08627	6512.2
90.72771	2178.0
91.05457	4382.2
93.07024	8634.3
95.08595	7971.0
105.07021	11952.8
107.08591	14116.7
109.10143	6196.5
119.08595	15118.7
121.10127	10950.6
123.1173	2867.0
131.0856	8092.7
133.10133	15515.3
135.11667	7012.8
143.08577	4650.2
145.10095	14149.7
147.11662	16640.2
149.13261	5419.5
153.09137	3505.4
157.10118	10526.3
159.11658	27946.3
161.13269	14207.6
169.10158	8281.9
171.11674	46083.7
173.13254	10892.9
175.14883	3297.0
183.11668	3588.6
185.13216	21073.0
187.14857	8605.9
191.82588	3727.0
193.12225	6522.6
195.11702	6593.4
197.13243	13141.0
199.14816	32098.7
201.16284	3200.3
208.87837	2381.2
209.13196	4040.9
211.14854	4935.0
213.12753	51769.7
213.16295	35107.7
215.14328	4257.0
215.17793	2800.5
223.14868	5781.4
225.16377	2537.3
227.1434	5301.5
227.17998	10868.9
231.13794	30988.0
233.15321	7423.1
237.16533	2852.7
239.17882	8427.3
241.15831	4512.5
245.15341	8049.2
247.16864	9172.5
249.16345	3873.3
253.19662	2629.1
254.20268	15803.0
259.17026	12270.7
273.1853	5287.3
279.21042	22113.7
281.19376	4531.6
281.22632	45218.0
285.18552	3219.1
295.24158	4490.9
305.22595	22276.5
323.19958	2453.4
323.23633	50704.1
341.24744	353532.5
359.18643	2882.5
359.25815	38554.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039M
PEPMASS=359.257843
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0214; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039M
SCANS=2138
ADDUCT=[M+H]+
EXACTMASS=358.250542782962
FORMULA=N/A
SPLASH=splash10-056u-2934000000-4afead1fd6309df328d6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.71059	1947.4
53.03928	2336.9
55.05491	6241.4
56.96551	2696.4
60.04497	10688.2
65.03918	2196.1
67.05477	15118.0
67.7113	24470.3
68.15313	2676.8
69.03407	3162.7
69.04526	7247.0
69.07036	6214.5
73.06541	2071.4
79.05462	9978.9
81.07034	22362.4
83.08587	3671.9
83.5406	2410.7
84.96015	4790.5
85.06496	2943.8
91.05457	14642.4
93.0705	15486.4
95.04958	2128.5
95.08602	20943.4
95.23808	2291.3
96.05595	8474.7
97.05087	7716.2
97.10139	3023.8
103.05437	6104.5
105.07021	35792.6
106.07357	3898.8
107.08603	12381.7
108.29089	2085.6
109.10137	8504.9
115.05466	3535.7
117.07017	9029.5
118.0656	2902.8
119.08572	19748.3
121.06528	5118.8
121.10129	8951.9
123.06623	3500.5
123.11707	2573.3
129.07031	2967.1
131.08566	11864.1
133.10121	10916.1
134.10503	3174.7
135.08041	8601.4
135.11665	3544.7
143.08543	8930.0
145.10129	12989.0
147.07994	3787.0
147.1167	8434.7
148.06198	2450.8
149.13272	3608.6
151.07268	7513.1
155.08559	3590.2
157.10118	11055.8
159.11697	18011.4
161.13217	7012.6
163.07318	9795.0
165.08813	9805.9
169.10081	7973.6
171.11685	31230.9
172.12001	5510.7
173.13289	10936.1
175.14824	3735.1
177.08847	232655.7
177.10187	1824.8
177.10551	2936.7
177.1273	2175.6
178.09283	14680.7
179.10648	2799.7
185.13275	11649.5
187.14784	5757.4
193.1212	3278.2
195.11523	2320.2
197.13185	7617.4
199.14847	12761.3
207.09891	87126.2
207.11844	5065.3
208.10135	7919.2
211.14722	2793.5
213.12773	21930.6
213.16299	13005.3
227.17871	3310.8
231.13803	7724.1
239.17903	5984.6
240.10197	3547.5
253.14075	7715.6
254.20164	3665.7
279.21017	9122.5
281.22534	13135.9
282.27957	10046.0
283.1514	13762.8
291.12698	6392.1
299.16171	4272.7
305.22495	10412.9
306.23193	3545.3
309.13989	3120.0
319.11942	3192.9
323.23633	30304.2
324.24106	6140.9
324.2901	23241.7
325.29196	2812.4
327.159	3032.0
329.17087	3326.2
341.24762	144290.4
342.25192	43389.6
342.2981	6080.9
345.16382	2648.1
359.18433	5830.2
359.25775	34013.7
360.26416	11533.9
360.30569	3583.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039N
PEPMASS=359.257903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0213; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039N
SCANS=2139
ADDUCT=[M+H]+
EXACTMASS=358.25060317000003
FORMULA=N/A
SPLASH=splash10-0006-0559000000-5c7caef9e653201fecea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05615	23.0
81.06946	78.0
93.547	20.0
97.06606	26.0
99.081	49.0
107.09052	52.0
109.10598	27.0
113.10241	45.0
114.06826	30.0
116.07099	25.0
117.07185	22.0
121.09865	27.0
122.10358	20.0
123.11666	26.0
129.07132	23.0
131.09198	30.0
133.10242	50.0
134.10699	28.0
137.09427	23.0
141.06937	17.0
143.08397	19.0
145.10451	16.0
147.0451	22.0
147.08525	28.0
147.11705	92.0
148.12292	27.0
149.08969	22.0
149.13126	21.0
150.0638	19.0
157.10104	67.0
158.10107	23.0
159.08835	36.0
159.11584	209.0
160.12477	27.0
161.09831	22.0
161.12813	43.0
162.09575	24.0
163.07487	52.0
163.10107	34.0
163.23128	16.0
164.07147	17.0
167.08693	43.0
169.07111	25.0
169.51883	27.0
171.08006	24.0
171.11546	136.0
173.133	32.0
175.07784	25.0
175.11678	12.0
175.14697	45.0
182.10915	61.0
183.1162	64.0
187.11369	39.0
187.14876	133.0
189.09805	23.0
189.17278	47.0
191.3654	12.0
191.50162	12.0
193.09647	21.0
193.12177	23.0
197.12302	30.0
199.1485	96.0
200.79619	17.0
201.03465	36.0
201.16376	49.0
203.16988	28.0
203.7774	31.0
204.08702	20.0
207.07692	30.0
207.13684	26.0
211.14673	46.0
213.09804	22.0
213.12865	101.0
213.16536	95.0
214.13187	21.0
214.16939	25.0
215.14561	64.0
215.17845	55.0
216.16467	13.0
217.1008	29.0
223.08937	27.0
223.174	25.0
225.16095	24.0
227.11975	17.0
227.17877	98.0
229.12236	17.0
230.11156	18.0
231.11638	15.0
231.14062	34.0
232.11786	24.0
233.15399	50.0
239.17995	101.0
240.19157	28.0
241.15742	22.0
243.03793	23.0
243.21107	13.0
245.16254	39.0
245.19218	36.0
247.14514	31.0
247.1691	57.0
247.21358	26.0
248.17819	24.0
254.20755	92.0
255.20271	41.0
256.17566	33.0
257.11139	14.0
259.16977	52.0
260.17902	11.0
266.0195	21.0
266.20724	17.0
273.18707	64.0
275.19888	50.0
279.21741	30.0
281.22607	180.0
283.23148	23.0
284.10172	15.0
285.18164	42.0
287.20407	18.0
289.21118	33.0
293.68436	26.0
296.6644	24.0
299.20663	28.0
299.23618	21.0
300.19943	24.0
305.22617	79.0
306.22888	26.0
307.24136	15.0
311.20651	23.0
312.20236	16.0
313.22897	33.0
314.12656	26.0
317.42825	29.0
322.28583	34.0
323.24158	93.0
323.27451	29.0
324.12213	15.0
324.23853	22.0
324.28735	13.0
329.91107	16.0
331.26022	25.0
337.19098	28.0
339.2056	24.0
339.27512	11.0
339.30875	33.0
340.09363	17.0
341.13586	49.0
341.18472	20.0
341.24796	1502.0
341.34827	17.0
342.18771	17.0
342.24713	234.0
343.06686	12.0
343.17395	16.0
343.20984	12.0
343.25302	67.0
343.28143	23.0
344.25412	24.0
344.58203	19.0
345.26746	22.0
357.1073	22.0
357.1803	21.0
357.21362	16.0
357.24365	16.0
357.27853	38.0
358.21286	39.0
358.23703	27.0
358.27448	23.0
359.1554	13.0
359.18103	23.0
359.2576	558.0
359.33032	16.0
360.2659	116.0
361.24838	24.0
361.28525	164.0
361.99557	24.0
406.16495	22.0
407.08215	21.0
465.215	16.0
873.42914	20.0
1585.5481	19.0
1811.78064	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039O
PEPMASS=359.258484
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0207; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039O
SCANS=2140
ADDUCT=[M+H]+
EXACTMASS=358.251183886719
FORMULA=N/A
SPLASH=splash10-0006-1947000000-8145ee2f3cc218e754bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05479	3809.3
81.07055	15472.3
83.08627	5092.2
86.02549	2104.3
86.42213	2123.8
91.05502	4029.1
93.07031	12905.4
94.06564	2478.6
95.04947	2780.0
95.08627	15203.4
97.10175	5754.6
105.07039	10743.8
107.04987	5099.5
107.08594	12830.8
109.10174	5880.6
110.27383	2189.7
116.10737	6590.5
117.07018	3723.5
119.0861	10856.2
121.10135	12785.9
123.08062	4955.8
123.1175	3839.6
125.09676	7159.1
131.08595	7719.6
133.10155	6908.5
135.1169	11456.0
137.09616	3440.2
143.08537	5462.4
145.06584	2443.5
145.10133	14240.1
147.11688	7116.3
155.086	4801.1
157.10159	4069.1
159.11703	19141.8
161.13287	7069.6
163.11194	6703.3
169.10161	7905.1
171.10324	4444.6
171.11708	25537.2
173.0831	2890.0
173.09677	10748.1
173.11914	2650.5
173.13304	10085.4
175.14783	3177.4
179.10701	4588.2
181.1226	4082.2
184.13399	3592.6
185.1329	12607.8
187.13274	4559.2
187.14867	5491.4
189.11227	3297.8
191.10681	8385.9
193.12161	3061.7
195.11737	5472.1
197.1331	7203.8
199.14914	16479.7
207.13718	3323.7
209.11652	4845.5
209.1339	3208.4
213.12825	27006.0
213.16335	22368.5
215.14355	3566.4
223.14818	3811.6
226.14488	4157.3
227.12804	7143.6
227.17905	5737.9
231.13762	14540.4
233.15431	3915.5
241.15889	6058.0
247.16931	3345.4
249.16504	2520.5
254.20282	3167.7
259.16946	9010.5
269.18835	2684.0
279.21042	13627.9
281.22604	26689.4
282.20587	4033.3
287.20316	3981.1
295.2431	3695.8
305.23032	13955.2
323.23749	34873.2
324.21851	20656.0
341.24796	173682.5
342.22763	19375.6
359.26318	14194.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039P
PEPMASS=359.258121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039P
SCANS=2141
ADDUCT=[M+H]+
EXACTMASS=358.250820779244
FORMULA=N/A
SPLASH=splash10-0006-2935000000-2029745a1d08ec741087
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.33769	819.8
60.80413	923.6
79.05441	931.9
81.07053	1702.0
85.06525	2378.9
88.54791	872.3
93.07082	896.3
95.08607	1943.2
95.81682	831.5
105.0703	2080.2
107.08581	1977.6
109.1017	1234.7
119.0857	2647.7
121.1017	1632.2
131.08527	1270.5
133.10121	1610.7
135.11719	1168.8
143.08565	1159.9
145.10172	2336.2
147.11717	1639.5
157.10129	1202.9
159.11691	2530.5
161.13263	933.2
171.11713	2910.8
173.13181	1430.8
185.13214	2404.1
187.14944	832.4
197.13222	1037.7
199.14746	4048.3
213.129	1130.0
213.16388	3247.9
227.18019	1073.5
230.76942	1093.0
231.13774	1087.2
232.60927	1208.8
233.15712	898.5
239.17946	970.4
253.19347	1108.3
281.22635	2167.0
305.22559	1006.5
323.23724	1979.2
341.24646	15529.9
341.28473	1591.2
359.26035	996.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039Q
PEPMASS=359.259388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0198; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039Q
SCANS=2142
ADDUCT=[M+H]+
EXACTMASS=358.252087836395
FORMULA=N/A
SPLASH=splash10-000f-5839000000-2eff47362187a948bb84
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.81279	865.7
55.05502	1865.4
56.78673	844.0
59.52042	913.1
60.08165	6154.9
61.63911	822.5
66.77769	988.2
67.05514	4725.4
67.83119	993.4
69.07075	4565.6
73.07484	1073.2
79.05494	2348.3
81.07008	9344.5
81.35877	979.5
83.08626	4720.4
85.02382	2560.9
85.0285	48765.4
85.06557	1465.3
86.03255	1314.0
91.05505	2483.5
92.27626	935.9
93.07021	8638.8
95.08546	10380.9
97.06579	1985.6
97.10195	1841.8
105.0699	8469.6
107.0868	10169.1
109.10146	8144.4
111.0812	1097.2
112.64014	907.3
117.07089	1410.8
119.08724	7872.5
121.1013	8425.7
123.08134	1501.1
123.11814	2209.9
125.06187	953.4
125.09729	1148.3
131.08748	5747.9
131.70705	1060.4
133.10161	8553.4
135.08173	1397.2
135.11847	6082.2
137.06117	1839.2
137.09744	1378.5
143.08701	2174.7
145.05171	4773.3
145.10323	8126.2
147.11909	8778.2
149.13419	1755.8
155.08777	1426.8
157.10336	5316.1
159.11703	12451.5
161.13463	6842.7
163.14929	1857.7
168.36317	1428.1
169.10249	2449.8
171.11929	12368.0
173.13481	7129.6
177.13083	1609.7
180.14793	1082.0
183.11916	1655.0
185.1355	6817.6
187.1508	4237.0
191.09123	2290.0
193.12492	1797.3
195.11913	2094.7
197.13574	3812.4
198.14009	1283.9
199.14835	7337.4
201.1674	1535.0
209.13504	1989.8
211.15074	1596.9
212.15657	1314.6
213.12787	10340.7
213.16719	8659.3
214.13225	1547.1
214.17014	1074.6
231.13838	11086.5
233.1566	1880.4
239.18222	1412.4
241.1987	1185.0
245.15511	1420.0
247.1718	1574.3
249.16698	1365.3
253.19875	5094.9
254.20467	3666.7
259.17133	3303.4
269.19238	2040.2
271.20883	1281.0
279.21442	2543.9
280.21634	1490.3
281.22571	8399.3
282.2327	2062.5
283.19467	1465.1
297.18848	3695.8
299.19458	1063.4
301.15723	1720.6
305.23068	5034.6
310.0578	1159.4
315.19958	1804.9
316.39157	1262.2
323.23621	13467.8
324.24628	2067.5
325.25528	1645.6
341.21021	3582.3
341.24765	71377.6
342.25079	24235.9
343.26358	3551.4
358.26956	10330.8
358.37393	4424.2
359.17148	4157.9
359.25812	11732.1
359.37564	1575.5
360.2746	28937.4
361.28326	4409.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039R
PEPMASS=359.258301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0209; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039R
SCANS=2143
ADDUCT=[M+H]+
EXACTMASS=358.25100078125
FORMULA=N/A
SPLASH=splash10-052p-4945000000-406edb7aa545827d7b21
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05271	1164.0
55.05505	6528.6
57.0126	1121.4
57.03415	1298.4
57.45385	1029.5
58.88889	1044.1
60.08124	8436.2
61.01099	12319.5
62.3003	1004.4
62.73643	1259.1
67.05199	1329.5
67.05504	8612.7
67.94864	956.4
69.03423	1610.9
69.07008	8277.8
70.06593	5064.5
71.04981	2510.9
72.08138	2475.5
75.02679	1303.2
79.05496	7192.3
81.06558	1803.3
81.06997	26936.4
82.07361	1332.5
83.04961	1401.1
83.08567	8202.2
84.08156	1890.8
85.02379	2928.8
85.02845	65671.1
85.06109	1106.0
85.06557	5950.1
86.09643	22878.6
88.04002	2087.3
89.36307	1109.5
91.04979	1519.5
91.05511	5884.8
93.06971	17948.1
95.04952	2201.9
95.08549	34182.1
96.08952	1736.2
97.06575	5096.9
97.10216	6443.2
99.04456	1874.6
99.0811	2302.5
105.06985	14418.5
106.06634	2025.9
107.04995	2393.4
107.08542	29528.9
108.08916	1873.1
109.06577	2095.2
109.10122	24814.0
110.10553	1326.7
111.08157	4947.7
112.17522	1126.4
113.06034	1245.2
117.07103	4407.5
119.08567	18510.2
120.08186	1916.6
121.02966	1335.7
121.06582	1910.0
121.10121	30413.2
122.10562	1445.6
123.08151	4879.9
123.11001	2051.8
123.11812	7503.4
124.07598	9613.1
125.06081	1693.4
125.0852	1564.4
125.09747	5641.4
126.0232	4864.8
126.09233	2573.2
129.07065	1471.2
131.08533	10059.4
132.10313	2196.2
133.10126	22330.0
134.04602	3892.1
134.10564	2113.3
135.08205	4630.2
135.11688	16282.5
136.83966	1204.5
137.06143	5373.4
137.09793	6152.9
138.09248	1433.4
139.07655	1553.9
141.07188	1545.6
143.08722	5647.8
145.06584	2431.7
145.10138	20728.5
146.10631	1305.3
147.08156	1810.9
147.11688	30226.0
148.07692	1536.1
148.12268	1293.5
149.05954	1402.6
149.09796	5834.2
149.13423	7429.6
151.07727	1673.7
151.11363	4518.3
151.14963	1280.7
153.09279	2609.0
155.08728	2627.5
155.10779	1760.7
157.10327	7488.0
159.06953	1287.5
159.08199	4650.6
159.11671	39372.3
160.12202	1985.4
161.06073	1140.5
161.097	2560.2
161.13255	26360.6
162.13681	1963.3
163.07719	1813.6
163.11386	5844.0
163.15025	8368.5
165.09251	2648.9
165.12907	2281.5
166.08617	13692.4
167.0717	4350.1
167.08662	1208.1
167.10873	6043.2
169.10353	5551.4
171.08228	2741.4
171.11664	13369.2
172.12151	1621.9
173.09796	1821.2
173.13264	19632.9
174.13783	2609.3
175.04077	1381.3
175.07672	1692.6
175.09944	1240.2
175.11258	3684.8
175.15063	7701.7
177.1291	2547.6
177.16447	1480.2
179.10652	10028.3
179.14465	2022.1
181.10257	1375.5
181.12424	7429.8
181.16052	2424.9
183.08247	1262.2
183.11841	4077.2
185.09901	1552.7
185.13297	13631.5
186.13805	1647.4
187.15083	7667.4
188.15347	1821.1
189.05624	1716.7
189.12961	2184.5
189.16588	4464.2
191.10973	5192.8
191.14484	2536.8
193.12221	8935.9
195.11897	2624.6
197.09818	1760.9
197.13548	7988.2
199.1138	1842.8
199.14844	11761.8
200.15515	2045.4
201.13084	1896.0
201.16603	2551.9
203.14525	2225.7
205.10513	1386.2
205.12411	2243.7
207.1411	1517.4
207.17644	1224.6
208.12639	1701.4
209.09927	7200.6
209.13501	2056.6
211.15137	5241.6
212.15448	1241.4
213.12975	2723.3
213.16342	10781.0
215.07274	1963.6
215.14575	4767.1
215.18207	1572.5
217.12585	1639.5
219.13976	1355.4
221.15549	2694.9
223.11403	1412.8
223.14865	12473.3
224.15453	1862.9
225.16661	4904.2
227.14581	2343.8
227.18193	2657.3
228.04784	8421.5
230.14073	2723.5
230.80151	1271.5
231.14093	2543.6
231.17738	1578.2
233.08162	2199.6
233.13606	1873.1
233.1575	6426.8
235.15106	1979.7
237.12996	1737.5
237.16551	2567.5
239.18098	1872.0
241.16135	1879.2
241.19751	4464.1
243.14111	5230.0
244.13704	1846.2
245.15665	2399.9
247.14825	9475.7
247.17317	1555.4
248.15598	2203.5
249.16539	1928.4
251.14253	18106.5
251.17902	17015.7
252.14796	1981.1
253.19894	5844.0
254.20445	2193.3
255.14532	1254.4
255.2115	4302.3
259.17062	4174.9
261.1861	3228.9
265.15845	12739.0
266.16611	1724.1
269.1554	1934.2
269.18997	8076.0
271.17426	2295.8
271.207	1831.3
274.05573	1752.6
279.14029	4618.6
279.21332	2635.4
281.22583	18168.4
282.23318	4959.6
283.19492	7567.8
287.1683	1556.7
287.20267	2543.0
289.18387	5677.1
295.24527	2055.4
297.15295	6145.0
297.19284	2146.2
297.22678	4988.7
299.20386	2462.1
299.24097	4572.3
305.17798	1712.8
305.23029	7757.6
306.2326	1482.5
306.28122	3415.9
307.19449	1852.0
313.16028	18047.2
313.22086	1823.1
313.2579	5830.4
314.1709	2399.6
315.16406	1667.2
323.23651	18175.4
324.24478	7018.0
324.28851	12193.1
325.21558	8963.0
325.29755	1713.4
329.25351	5083.6
341.16083	1918.6
341.21036	4574.4
341.24731	89763.3
342.17685	1693.5
342.25674	29259.5
342.30502	12280.4
343.15454	16484.0
343.19498	1866.0
358.27048	1417.3
358.32721	2531.7
358.36752	39721.8
359.25897	18781.7
359.37088	24079.7
360.18683	1522.5
360.27921	39020.6
360.31607	13608.0
361.16733	4738.1
361.20544	4501.2
378.70422	1485.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039S
PEPMASS=359.257965
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0212; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039S
SCANS=2144
ADDUCT=[M+H]+
EXACTMASS=358.25066545
FORMULA=N/A
SPLASH=splash10-01ox-0639000000-f09ca607546532465955
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06792	85.0
91.05742	32.0
95.08562	19.0
97.10248	24.0
105.07767	31.0
116.06886	46.0
119.08631	70.0
121.09949	23.0
125.09688	17.0
128.06067	22.0
134.10634	19.0
137.10635	40.0
145.06577	39.0
146.10173	49.0
147.08092	62.0
147.11734	48.0
148.11145	23.0
149.1342	29.0
151.11478	21.0
151.15021	21.0
153.09186	22.0
157.1019	17.0
159.11969	53.0
161.11684	33.0
161.13347	25.0
163.07283	45.0
163.1525	33.0
164.06935	31.0
165.0087	18.0
165.08366	18.0
169.10277	35.0
171.00883	25.0
171.11749	125.0
173.13669	24.0
175.07639	46.0
175.10167	25.0
175.14217	27.0
179.11276	27.0
181.12651	16.0
184.12781	30.0
186.39128	31.0
187.11092	33.0
188.10594	22.0
189.09259	21.0
192.12778	23.0
195.11223	33.0
197.13844	47.0
199.04852	20.0
199.10789	18.0
207.1405	25.0
210.13284	16.0
211.14903	23.0
213.08607	14.0
213.13187	26.0
214.16966	18.0
215.11081	17.0
217.12605	14.0
217.15833	12.0
219.11664	21.0
227.17549	43.0
229.62424	26.0
230.08998	36.0
231.14134	23.0
237.85364	35.0
239.09099	17.0
239.18419	38.0
241.15614	17.0
241.20021	34.0
242.11832	31.0
243.21521	24.0
245.10228	18.0
245.19508	50.0
247.20717	19.0
250.70044	26.0
254.85184	13.0
255.17061	19.0
255.20518	37.0
257.15057	14.0
259.05969	16.0
259.12253	21.0
273.18048	16.0
279.21713	36.0
281.23541	21.0
283.13593	18.0
283.2377	23.0
285.66037	16.0
290.22055	14.0
291.2179	11.0
294.66299	25.0
295.16718	19.0
303.1543	23.0
303.66708	26.0
305.22729	15.0
307.55551	28.0
313.21399	22.0
315.16751	14.0
319.64362	37.0
321.23129	22.0
323.20306	18.0
323.24054	56.0
324.62436	44.0
325.23401	17.0
326.21637	16.0
327.2309	23.0
334.63953	23.0
336.73877	25.0
338.60968	22.0
339.11096	19.0
339.60922	12.0
341.24619	258.0
342.24649	106.0
342.35165	14.0
342.55023	16.0
343.25119	22.0
343.28558	24.0
344.15616	30.0
344.25732	104.0
345.10498	21.0
345.26053	33.0
349.7262	28.0
357.18027	31.0
357.23932	13.0
357.28119	17.0
357.3082	30.0
358.18475	20.0
358.21039	30.0
358.25729	23.0
358.27997	47.0
358.69196	27.0
359.10873	26.0
359.17984	35.0
359.25735	216.0
360.23898	44.0
361.15802	24.0
361.22885	24.0
361.28094	340.0
362.26852	115.0
364.89136	12.0
398.30405	20.0
405.25174	13.0
466.33194	18.0
469.18201	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039T
PEPMASS=359.257952
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0212; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039T
SCANS=2145
ADDUCT=[M+H]+
EXACTMASS=358.25065221
FORMULA=N/A
SPLASH=splash10-06r6-1579000000-fc79040f6f8e3a09cae5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.00464	19.0
79.05509	25.0
81.07052	67.0
85.06444	23.0
89.39314	26.0
91.04725	25.0
93.06929	32.0
95.05035	31.0
97.09997	25.0
98.02419	25.0
107.08667	29.0
109.07475	17.0
119.06365	19.0
120.09203	23.0
123.04301	30.0
124.07864	28.0
125.06004	21.0
130.29471	29.0
131.08511	19.0
133.10011	35.0
134.062	19.0
135.11635	41.0
138.0412	37.0
139.03497	29.0
144.09181	19.0
145.10193	20.0
147.11806	36.0
154.13063	17.0
157.09131	17.0
158.08372	23.0
159.11505	61.0
160.11758	19.0
161.07657	23.0
161.13206	30.0
165.15924	22.0
166.09018	34.0
168.09283	18.0
170.10469	13.0
171.07922	17.0
171.11641	50.0
172.94432	21.0
173.09711	19.0
173.13136	62.0
174.06288	36.0
175.05891	28.0
175.1098	20.0
179.11005	20.0
179.13605	17.0
179.17638	23.0
180.10295	12.0
181.10277	63.0
182.07414	22.0
182.09799	23.0
185.13751	60.0
186.11279	21.0
187.03654	24.0
187.0728	20.0
187.12625	38.0
187.15019	35.0
191.18089	13.0
193.1339	33.0
194.11385	24.0
195.11575	50.0
197.13492	42.0
199.06009	23.0
200.16263	39.0
201.12755	16.0
202.16602	30.0
204.07668	20.0
205.11897	26.0
206.12761	23.0
207.81544	19.0
209.15523	56.0
211.14351	43.0
213.11736	40.0
213.15605	68.0
213.95865	36.0
214.13065	37.0
215.14569	17.0
216.14772	21.0
219.06636	18.0
221.05363	23.0
221.15508	33.0
225.15904	16.0
227.06824	24.0
227.13774	18.0
228.15373	31.0
229.15279	23.0
229.65802	35.0
230.92892	21.0
231.1346	28.0
231.18011	18.0
232.0607	23.0
233.15356	40.0
236.10802	21.0
237.10326	16.0
237.11707	26.0
237.98184	23.0
238.09201	35.0
239.17178	21.0
243.08849	14.0
243.1152	22.0
244.0675	22.0
247.16159	37.0
248.16965	21.0
249.16638	25.0
250.01846	31.0
251.12122	19.0
251.18167	55.0
252.20706	22.0
253.11366	23.0
253.19116	25.0
253.22182	14.0
254.45961	28.0
255.18309	19.0
256.13211	23.0
257.14859	22.0
259.16791	25.0
259.59177	36.0
260.16629	16.0
261.21991	23.0
262.17813	27.0
263.13461	26.0
265.09039	19.0
269.19263	19.0
270.07761	36.0
270.20999	20.0
271.09183	30.0
273.16394	46.0
277.62421	26.0
281.23129	73.0
285.09097	21.0
285.17947	47.0
286.10599	38.0
288.06378	27.0
289.13943	28.0
290.71033	37.0
293.11594	20.0
293.13501	27.0
293.20956	40.0
296.15079	19.0
299.19778	16.0
300.20224	22.0
301.2196	37.0
303.22696	21.0
305.23517	40.0
307.19919	14.0
307.23019	25.0
309.10962	24.0
309.23663	18.0
310.12173	48.0
310.22632	12.0
319.16522	23.0
321.20984	24.0
322.13715	23.0
323.15018	24.0
323.23575	43.0
324.25406	21.0
326.15256	28.0
327.13043	26.0
327.22672	44.0
329.6424	24.0
330.12866	44.0
330.1954	16.0
330.25052	20.0
334.03134	22.0
334.17041	22.0
336.13522	19.0
336.62488	16.0
337.17682	23.0
337.40161	15.0
339.14102	22.0
339.18295	16.0
339.25369	62.0
340.06772	21.0
341.09409	29.0
341.13852	28.0
341.24734	458.0
342.11255	25.0
342.23932	57.0
342.55124	27.0
343.08258	16.0
344.21918	44.0
344.32132	14.0
345.16818	18.0
345.22028	23.0
345.2468	26.0
348.21057	32.0
354.16217	27.0
357.1424	18.0
357.17429	19.0
357.24796	30.0
357.8844	16.0
358.16614	14.0
358.2106	26.0
358.24118	32.0
358.95285	22.0
359.07123	17.0
359.14127	16.0
359.21951	69.0
359.25558	231.0
360.22406	29.0
360.25848	123.0
360.62704	24.0
360.68665	23.0
361.13263	18.0
361.19351	60.0
361.2139	69.0
362.23663	19.0
362.32074	28.0
362.3931	16.0
363.14423	19.0
363.20752	18.0
369.22885	19.0
409.29135	23.0
478.15573	21.0
482.1962	16.0
502.29919	15.0
518.2254	16.0
548.30212	19.0
565.22717	18.0
620.43365	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039U
PEPMASS=359.258032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039U
SCANS=2146
ADDUCT=[M+H]+
EXACTMASS=358.250731637159
FORMULA=N/A
SPLASH=splash10-0006-0659000000-e45339af4599eaae603b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.47366	2024.1
81.07054	5399.3
83.08627	3635.0
88.90395	2687.4
90.97713	3052.1
93.07029	5552.9
95.02473	2379.9
95.08607	7509.3
105.07037	6876.8
107.08594	8383.1
109.10136	5327.7
119.08587	9113.0
121.10146	4692.0
121.90197	2079.1
131.08562	6926.1
133.10135	6347.5
135.11722	4686.6
145.10135	8649.9
147.11696	10055.8
151.37085	2402.0
157.1013	5867.9
159.11658	16736.4
161.13245	9498.6
167.10754	3213.3
169.10129	5184.4
171.1172	26155.9
173.13298	7320.7
175.14851	3481.6
179.10701	2360.2
185.13261	10265.5
187.14851	3593.0
193.45424	2237.9
195.1171	5126.5
197.13208	6625.1
199.14828	15008.4
211.14803	2613.4
213.12762	27703.2
213.1631	24160.8
215.14206	2493.5
215.17871	2748.6
223.14911	3077.8
225.1649	2602.8
227.17918	7546.7
231.13815	19298.4
233.15347	4235.2
241.15895	2640.3
245.15335	7139.6
247.16899	5271.4
249.16388	2627.6
254.20285	7902.5
259.16937	8416.7
273.186	3209.3
279.20956	11665.4
281.22659	28625.5
305.2272	14926.6
310.81854	3356.5
323.23706	37122.5
341.24753	219338.8
359.25842	20939.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039V
PEPMASS=359.258036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039V
SCANS=2147
ADDUCT=[M+H]+
EXACTMASS=358.25073593584904
FORMULA=N/A
SPLASH=splash10-0uyl-2961000000-d7b3b6e4717be92b4314
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.79148	1488.1
53.0392	1705.6
55.05503	23089.3
57.07056	3271.1
67.05487	20218.5
69.0705	10845.7
69.39656	1680.8
71.04972	4483.9
71.08624	1919.8
78.74813	1883.2
79.05465	12015.2
80.78392	1850.6
81.07047	35732.5
83.08603	106362.0
85.06518	8144.4
91.05457	12609.0
93.07031	29209.4
95.04943	4161.1
95.08591	66563.7
97.06496	5505.1
97.10145	2889.7
99.08074	2870.0
105.07021	31835.4
107.08586	40042.6
109.06503	59376.0
109.1015	36520.4
111.08038	8856.8
113.06003	10173.9
113.09646	3878.9
117.06991	8595.4
119.08564	27958.9
121.06506	6230.9
121.10127	24596.1
123.08038	11466.7
123.11656	6633.4
125.09652	3504.8
126.45643	1923.5
128.0618	2197.2
129.06978	6962.8
131.08559	29703.9
133.1011	33011.9
133.11067	3631.8
135.08054	5801.3
135.11649	14181.8
137.09583	5530.1
137.13206	2266.8
141.06961	4705.5
142.07736	3487.5
143.08542	78935.9
144.09348	2146.7
145.10109	43274.8
147.07996	3670.4
147.11679	29798.7
149.09601	5046.5
149.1326	5919.6
151.11169	3272.1
154.0775	3661.1
155.08554	30146.1
156.09332	3950.6
157.10097	50516.7
159.08037	52414.1
159.11673	56017.5
161.09605	10277.7
161.13226	13958.8
163.11143	3149.2
167.08514	3396.3
169.10106	132169.6
170.10881	9536.1
171.11668	48055.9
173.095	10165.3
173.13245	24762.1
175.11131	6253.2
175.14735	4397.0
177.12737	3840.1
181.1011	21801.0
182.10878	3411.8
183.11662	76943.0
184.12531	4218.9
185.09537	3777.8
185.1324	34200.8
187.11163	22658.9
187.14774	11986.5
189.12711	6704.6
193.09998	2889.2
195.11659	48929.5
196.12473	4206.4
197.13231	29812.0
198.13985	5223.0
199.11162	2602.9
199.14754	21982.0
200.11902	1936.0
201.12689	21369.7
201.16344	6336.0
209.13205	36732.8
211.08673	4528.1
211.1474	14334.3
213.10675	3036.7
213.12761	24482.3
213.1633	27276.7
215.14307	5834.5
222.1411	4296.7
223.14813	26784.8
225.16362	30436.6
227.14557	10018.2
227.17918	68649.3
229.15894	5114.5
229.19481	4311.7
231.13744	10040.0
233.15387	3731.7
235.14767	2750.8
236.155	12382.9
237.16312	13786.3
239.08121	2043.4
239.17867	4126.1
241.15924	20415.2
241.19455	17996.0
243.17476	3251.0
245.15416	3087.9
249.16331	7524.5
251.17908	296873.5
252.18687	15133.4
253.15712	2356.2
253.19513	4140.2
254.16608	5200.7
255.17378	8041.8
257.09149	3052.7
259.16882	29170.5
263.1792	3393.8
265.19449	19862.1
267.17365	6990.9
269.18964	113562.1
273.18481	33737.6
279.21075	7225.4
280.21823	32113.0
281.22595	26026.9
285.08511	2701.8
285.18451	4898.0
295.24109	15945.3
297.22104	3508.6
299.23651	3388.3
305.22565	14883.6
323.23621	41151.1
326.22266	5285.5
341.24707	136250.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039W
PEPMASS=359.258198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.021; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039W
SCANS=2148
ADDUCT=[M+H]+
EXACTMASS=358.250897947154
FORMULA=N/A
SPLASH=splash10-01ox-1945000000-0ba6a96b450afe13107e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.14334	969.0
55.05378	1180.7
55.05476	5942.2
55.75037	1005.6
57.07052	3157.8
57.57703	936.3
57.87177	995.1
59.03115	1058.6
60.15575	1221.3
64.45902	1066.7
67.05463	14620.5
67.05612	1251.1
67.49586	1046.5
67.87613	1065.6
69.03409	1800.1
69.07024	10433.0
70.06567	1822.0
72.08117	22627.7
79.05455	10239.5
81.07015	42162.9
82.0735	1979.5
83.08575	14185.7
85.06498	7085.5
87.04438	1223.4
91.05432	9110.2
91.8908	1798.9
93.07005	28920.3
94.07352	1991.5
95.04932	1714.2
95.08567	32118.7
96.08924	1836.5
97.06506	3547.4
97.10148	2862.8
98.06022	1499.9
99.08072	1839.6
103.03934	1591.7
105.03368	52260.4
105.07006	26125.0
106.03699	2797.4
106.07359	1748.8
107.08569	35735.7
107.08931	1807.2
108.0891	3217.2
109.065	3771.6
109.10141	21260.4
111.08083	3279.7
113.06	1497.8
115.07554	1670.9
115.08659	1258.2
117.07019	5453.6
119.08574	26342.7
119.08976	1687.2
120.08907	3070.8
121.06513	2336.3
121.10141	27151.2
121.10569	1699.2
122.10493	2109.2
122.41324	1295.0
123.08083	3199.2
123.11703	10028.3
125.09653	2115.6
127.07546	2215.6
129.07024	3521.9
129.3629	1275.4
131.08572	19055.3
132.0894	2538.2
133.10146	24264.9
134.10492	2703.8
135.08054	7584.9
135.11705	22915.9
135.12202	1793.9
136.06178	2231.5
136.12051	2980.7
137.06564	1534.1
137.09659	4571.8
137.13287	4153.5
138.10011	1212.9
139.07584	2405.7
140.82594	1232.0
143.08578	12133.7
143.11314	1542.8
145.10135	32525.7
146.10501	2213.5
147.0809	6115.1
147.11703	28794.3
148.12051	3499.7
149.09648	4073.1
149.13278	13488.1
150.13646	1814.7
151.07582	2228.0
151.11218	3089.5
151.14932	1305.3
153.09117	6200.8
154.68683	1259.7
155.08607	2942.7
155.1069	1854.8
157.10153	15037.0
158.10495	1393.9
159.08136	1772.9
159.11708	52323.5
159.12372	2041.4
160.12027	6833.2
161.09654	4201.4
161.13277	27039.3
161.1391	2296.9
162.1364	3567.8
163.06995	2869.1
163.07559	154181.6
163.11208	4989.4
163.14844	2738.9
164.07893	9928.8
164.10741	1226.7
165.09128	3137.8
165.1274	1999.4
167.10684	4203.9
169.08693	1380.0
169.10117	12938.2
170.10437	1429.9
171.0338	1671.0
171.0811	1626.5
171.11707	64890.6
171.12466	2674.6
172.12024	12445.5
172.12587	1216.0
173.09656	2199.1
173.13266	23961.5
174.13632	4091.9
175.07602	4793.7
175.11208	6461.8
175.14833	11836.7
177.12772	4894.8
177.16403	3306.3
179.10703	8587.0
179.14345	2684.9
181.10126	2367.4
181.12251	4789.0
183.1172	3795.4
185.13269	35184.1
186.13614	4989.3
187.11134	1568.1
187.14845	18007.6
188.15228	1941.7
189.12769	3900.7
189.16408	8063.1
190.1676	1915.1
191.10712	5705.5
191.14246	2342.7
193.12259	8408.1
195.11707	10648.0
195.13806	3015.6
196.12012	1858.8
197.13261	15138.0
199.14828	43711.1
200.15138	8095.5
201.12782	4824.3
201.16426	6116.8
203.10724	1607.4
203.14378	1744.2
203.17982	1355.1
205.12296	1616.7
207.13843	4380.7
209.11824	1268.3
209.13274	3991.8
211.14833	8210.4
213.11742	2467.5
213.12769	59148.8
213.16397	52985.5
213.1741	2804.3
214.13112	10105.0
214.1676	7594.2
215.14366	9394.3
215.17953	3171.3
217.12325	2997.3
217.15906	1987.7
219.13841	3060.6
220.14207	1343.1
221.15471	3272.4
223.1485	6534.0
225.1644	3924.8
226.03294	2539.1
227.14339	8313.2
227.17973	16022.4
228.18372	2046.9
229.15929	4972.2
231.12967	867.8
231.13832	44280.6
231.17479	7502.3
232.14174	7497.6
233.15392	15078.3
233.19077	1471.0
234.15802	2898.8
235.1487	1378.3
237.16451	4617.5
239.17978	8737.1
241.15904	11381.5
241.19563	4294.1
245.15419	11654.0
245.19077	4916.5
246.15733	1719.0
247.16959	18020.6
248.17316	1958.2
249.16441	4647.0
249.18532	12548.1
250.18871	1758.5
251.17987	5930.2
253.15982	1954.5
253.19589	4278.8
254.20329	14174.1
255.17497	3488.3
255.20755	1717.6
259.16965	14658.7
260.17233	3116.5
263.17987	3291.6
267.1749	2608.6
267.19678	1547.5
269.19077	2030.8
270.14948	2356.9
273.18518	8428.4
275.20142	2519.0
277.19562	1636.4
279.21118	28257.4
280.21442	6764.2
281.19165	3716.8
281.22684	49726.3
282.14932	2627.3
282.23026	12523.0
285.18555	2714.8
287.20145	2170.1
290.21274	2038.8
295.242	6522.9
296.16617	1692.0
299.20111	4090.6
301.15527	4839.3
305.22681	28478.3
305.24548	2716.0
306.22977	6712.4
306.24744	1637.9
313.25354	1848.7
323.23761	61912.4
323.25687	2419.7
324.24097	16913.0
324.2915	6695.2
325.2009	1624.2
327.1347	2860.5
341.24808	357298.2
341.31677	5692.3
342.2514	93237.4
343.25473	9188.1
344.25916	12589.5
359.13681	5046.5
359.15738	1528.2
359.25854	45948.4
359.32776	2538.7
360.2612	12826.6
361.17905	1963.2
361.26517	2085.7
361.28561	21415.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039X
PEPMASS=359.258065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039X
SCANS=2149
ADDUCT=[M+H]+
EXACTMASS=358.250764711555
FORMULA=N/A
SPLASH=splash10-0a4i-2908000000-34d72cb658a9205db751
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.7411	963.9
56.70324	1009.9
58.55875	1002.8
59.20002	931.5
67.78255	1055.7
70.06585	1126.4
72.08113	1095.7
81.07007	4909.3
86.09679	2514.6
93.06995	1866.1
95.08565	4509.2
105.07015	2496.0
107.08563	5688.3
108.49724	1035.7
109.10126	2390.4
119.0854	4516.3
121.10134	8128.8
126.82948	1120.2
133.10118	4854.4
135.1169	2846.6
141.22025	1005.2
145.10126	6779.4
147.11674	5285.5
148.12039	1309.1
157.10173	1903.2
159.11674	6492.3
160.12178	1229.7
161.13281	9226.5
171.11716	6060.4
173.13251	4552.7
175.14946	1394.2
177.15225	1174.7
181.12288	2410.5
185.13295	1171.7
187.14857	1905.4
189.16322	2027.0
193.12219	1968.5
199.14853	1933.6
213.16478	1811.5
233.15396	1196.7
247.16904	1583.0
261.81	1224.7
281.22833	2159.0
289.03293	1175.5
305.22699	1464.9
323.2374	5500.7
341.18378	1258.2
341.24814	27496.9
342.24924	2477.2
358.24057	1277.0
358.36838	24016.6
359.25967	10361.5
359.37262	9706.3
380.43396	1264.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039Y
PEPMASS=359.258048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039Y
SCANS=2150
ADDUCT=[M+H]+
EXACTMASS=358.25074832
FORMULA=N/A
SPLASH=splash10-00ec-0931000000-fd30e07a7a4f5a3602d2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05731	141.0
81.07227	146.0
91.05472	124.0
93.06973	146.0
95.08554	180.0
97.06383	101.0
105.04685	101.0
105.07038	597.0
107.08578	901.0
109.10151	189.0
117.06979	89.0
119.06503	86.0
119.08569	857.0
120.0886	140.0
121.1014	496.0
129.06926	112.0
131.08601	437.0
133.10176	930.0
134.10333	133.0
135.07919	106.0
135.11656	254.0
137.05829	103.0
143.08278	136.0
144.09306	134.0
145.09932	495.0
146.10564	120.0
147.11656	1309.0
149.13409	235.0
153.09062	139.0
155.08414	126.0
156.09369	175.0
157.10229	197.0
158.10643	100.0
159.08047	95.0
159.11583	628.0
161.09808	145.0
161.13225	948.0
162.13608	200.0
165.08989	78.0
171.11667	2034.0
172.11838	376.0
173.13106	1429.0
174.13631	162.0
175.11658	89.0
175.14813	316.0
179.10384	84.0
181.12518	118.0
185.13251	607.0
186.13272	153.0
187.14668	592.0
188.15451	161.0
189.16299	95.0
193.12262	310.0
197.13286	631.0
199.14745	582.0
200.15404	122.0
201.1627	142.0
211.14981	123.0
213.12408	147.0
213.16281	618.0
215.14134	653.0
215.1819	112.0
217.16264	101.0
219.1384	133.0
221.15251	173.0
225.1572	99.0
227.17958	203.0
229.15709	203.0
231.1376	283.0
233.15372	959.0
234.15099	130.0
235.16389	161.0
239.17957	122.0
241.16019	98.0
245.15546	362.0
247.1711	261.0
253.18863	76.0
254.20447	119.0
263.1785	103.0
267.17032	89.0
271.20425	101.0
279.21106	299.0
280.21024	76.0
281.22522	346.0
295.19962	81.0
295.24207	153.0
297.22409	83.0
299.20071	78.0
299.24432	125.0
305.22809	211.0
306.22684	139.0
323.23856	648.0
324.23819	90.0
341.24753	1933.0
342.25034	557.0
343.25815	108.0
359.25974	314.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000039Z
PEPMASS=359.25869
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0205; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000039Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000039Z
SCANS=2151
ADDUCT=[M+H]+
EXACTMASS=358.251389635753
FORMULA=N/A
SPLASH=splash10-0005-1953000000-d0dc4c5612ce0e6d79c6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.53892	1097.1
55.05489	1488.5
65.03925	1072.4
67.05456	927.9
67.23517	944.9
71.44479	1104.8
75.84491	1127.2
76.14462	1015.1
77.4702	1074.9
79.0544	2189.1
81.06992	6162.3
83.08558	1943.1
91.05434	1978.9
92.05632	1163.8
93.0699	6544.5
95.08551	5640.9
99.0555	1164.6
99.0806	1176.2
103.76746	1162.2
104.36426	1155.3
105.06992	7690.0
107.08549	12701.6
109.10129	5044.7
117.06969	2028.6
119.08575	8109.8
121.10141	11670.1
124.07558	1100.6
131.08553	5784.2
133.10092	8907.7
135.11673	4717.5
143.08546	2557.7
145.10115	7740.8
147.11687	7658.5
147.64955	1218.3
149.13301	2310.4
157.10175	4696.4
159.11667	11786.1
161.1321	8637.5
163.11119	1460.2
163.14853	1454.1
167.10692	1381.8
169.10159	2360.4
171.11693	6233.0
173.13206	8198.4
175.14822	1774.1
183.11655	2487.2
185.13222	6913.4
193.12273	2477.6
195.11684	20644.8
197.13223	1911.1
199.14838	7148.9
201.16289	1790.6
210.14093	2060.8
211.14761	2346.5
213.12686	1603.8
213.16411	8315.7
227.14267	1531.5
229.16	1270.3
231.13618	1401.5
233.15355	4756.3
235.14767	13044.8
245.15413	1344.0
247.16948	2116.5
249.16211	9317.6
259.16959	1766.8
267.17355	1970.9
279.20956	1302.0
281.15396	1998.0
281.22546	5570.1
292.09503	1998.0
296.17575	30946.7
296.2066	2130.1
297.18008	5086.7
297.82452	1311.8
305.22546	2142.0
323.23618	7444.3
341.24771	53593.5
342.25162	7290.5
359.25928	6812.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003A0
PEPMASS=359.2581
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003A0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003A0
SCANS=2152
ADDUCT=[M+H]+
EXACTMASS=358.250800438729
FORMULA=N/A
SPLASH=splash10-0006-0659000000-4fac449b303475784bc6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07059	3207.3
83.08608	2127.3
85.19814	2054.2
93.07075	4673.6
94.23536	2145.6
95.08602	7447.5
105.07019	7567.2
107.0859	8728.4
107.58728	2418.5
109.10166	3837.1
119.08569	6622.6
121.10125	3546.6
131.08566	3128.6
133.10156	7656.5
135.11707	3329.5
145.1013	7470.6
147.11671	9128.8
157.10175	6330.2
159.11673	19376.5
161.13278	3982.7
169.10045	3281.9
171.11713	21056.1
173.13284	8407.5
175.14885	2611.1
181.13768	2487.6
185.1324	9453.9
187.14874	4254.8
193.12268	2785.5
195.1172	5139.8
199.1481	12674.2
211.1478	3360.4
213.1282	17795.5
213.16418	17379.5
223.14864	4301.1
225.16301	2488.4
227.17871	5029.4
229.16019	3135.7
231.13861	14174.6
233.1535	4259.9
239.18002	2940.3
254.20296	7683.2
259.16879	4969.0
279.21161	10502.2
281.22601	19802.9
281.25452	3192.0
285.18359	2920.1
291.51215	2414.9
295.24084	3817.6
305.22513	7943.6
308.05807	2687.4
308.09308	2512.2
308.1236	3375.5
323.23718	23284.8
341.24765	159751.7
359.26019	17289.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003A1
PEPMASS=359.258243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.021; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003A1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003A1
SCANS=2153
ADDUCT=[M+H]+
EXACTMASS=358.250942546379
FORMULA=N/A
SPLASH=splash10-0a4l-2907000000-87ff74f01cd63e65c156
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05476	1213.3
65.77248	1058.7
67.05479	1250.9
79.05423	1275.5
81.06999	1630.9
91.90958	1097.0
93.07001	1610.9
95.08547	2174.4
97.44051	1051.5
105.06985	1736.0
107.08541	1988.7
109.10117	2065.7
119.08567	1963.5
121.1014	2218.2
127.67418	1039.8
133.10138	1139.9
135.11678	2426.6
145.101	2482.9
147.11679	4999.5
152.6501	1064.7
159.11687	8714.4
161.13268	7000.1
163.07501	1387.6
171.11661	1731.6
173.13235	2123.0
175.14761	1601.8
185.133	1760.6
199.14754	1887.3
227.14369	1219.4
271.89606	1068.5
281.22568	1859.2
305.22498	1570.2
323.23743	2353.1
341.24799	20489.3
342.24948	2125.8
358.36826	7590.9
359.18527	1957.7
359.25812	2696.1
359.37204	2790.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003A2
PEPMASS=359.258117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0211; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003A2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003A2
SCANS=2154
ADDUCT=[M+H]+
EXACTMASS=358.25081651
FORMULA=N/A
SPLASH=splash10-0006-0349000000-5996594965a406c26cdf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
113.085	30.0
115.05176	26.0
121.10178	49.0
128.98376	19.0
136.12106	27.0
145.08969	35.0
147.11517	22.0
153.08882	41.0
155.00845	20.0
157.09662	49.0
169.09657	23.0
170.90852	13.0
171.11458	18.0
174.0312	35.0
177.0853	23.0
187.1492	20.0
188.14969	19.0
191.11938	30.0
193.14438	25.0
193.2276	23.0
198.14055	21.0
199.15398	25.0
209.15228	22.0
213.16042	40.0
227.17406	22.0
229.03813	25.0
231.13864	77.0
235.01529	18.0
238.1198	16.0
238.15762	22.0
239.18407	83.0
241.19278	25.0
242.33743	13.0
245.15131	32.0
255.99194	39.0
257.05035	27.0
258.86908	15.0
259.16638	16.0
272.73236	13.0
276.23019	17.0
281.22659	60.0
285.18539	31.0
287.06937	22.0
291.21109	19.0
299.39722	16.0
302.9183	16.0
305.22394	49.0
305.60135	12.0
306.13428	28.0
309.21701	27.0
314.11789	20.0
316.16998	26.0
317.13007	23.0
318.05777	33.0
318.20276	51.0
323.23553	57.0
324.19135	14.0
328.14313	22.0
330.21222	56.0
334.90543	13.0
340.57758	18.0
340.71567	22.0
341.15753	15.0
341.2478	333.0
341.42877	11.0
341.53711	14.0
341.71201	13.0
342.24939	128.0
343.24963	21.0
345.14771	19.0
350.19238	17.0
357.09863	17.0
357.21924	36.0
357.3063	11.0
358.10672	15.0
359.2583	193.0
360.25787	38.0
361.18582	21.0
361.28946	43.0
362.27194	14.0
365.14484	20.0
442.89911	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003A3
PEPMASS=359.258176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.021; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003A3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003A3
SCANS=2155
ADDUCT=[M+H]+
EXACTMASS=358.25087622
FORMULA=N/A
SPLASH=splash10-052f-0659000000-f5fd271f532db5442e25
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06937	23.0
83.07624	28.0
86.91959	26.0
88.04069	26.0
93.0697	58.0
94.446	14.0
94.69354	12.0
95.29195	23.0
107.08409	39.0
110.10216	14.0
115.05279	21.0
116.06993	30.0
119.08527	100.0
120.09352	33.0
121.1012	182.0
123.06845	26.0
125.08864	28.0
129.06783	51.0
131.08592	28.0
132.06729	26.0
133.06706	38.0
133.10104	292.0
134.05579	29.0
135.11256	34.0
137.03879	11.0
137.07779	24.0
137.09781	44.0
143.08649	43.0
145.10202	77.0
146.10399	28.0
147.11719	182.0
147.87085	41.0
148.12045	28.0
153.05173	27.0
154.10106	35.0
156.0808	34.0
157.10088	43.0
159.01631	28.0
159.11687	164.0
159.55423	14.0
160.12543	19.0
161.13455	83.0
161.37483	25.0
162.13261	41.0
163.03183	24.0
163.11592	85.0
165.07384	38.0
166.09079	24.0
167.10704	40.0
167.14174	32.0
168.0965	31.0
169.10133	44.0
170.10089	14.0
171.1165	127.0
172.12448	46.0
172.78326	23.0
173.13275	270.0
174.13588	22.0
175.14603	107.0
177.12387	11.0
177.15948	30.0
179.13789	73.0
180.10638	20.0
181.09285	17.0
181.11745	31.0
182.08153	13.0
182.11787	39.0
182.59662	24.0
183.12486	18.0
184.04976	22.0
185.13457	149.0
186.13506	98.0
187.11064	24.0
187.14679	34.0
188.14822	28.0
188.5041	25.0
189.12508	36.0
189.1611	51.0
191.08813	19.0
191.10934	28.0
191.13303	24.0
191.64142	21.0
193.12177	51.0
193.15253	22.0
194.12512	18.0
194.16565	11.0
195.10408	15.0
195.13745	70.0
196.12051	26.0
197.1335	72.0
199.08263	30.0
199.10439	30.0
199.14359	88.0
200.14777	36.0
200.84117	14.0
201.12265	23.0
201.16148	51.0
202.04118	20.0
203.08197	29.0
203.1387	72.0
203.16589	26.0
205.1265	21.0
206.05287	29.0
207.11424	13.0
207.13544	37.0
208.12146	34.0
209.07993	23.0
209.13576	47.0
210.13409	22.0
211.10881	25.0
211.14664	67.0
213.11601	22.0
213.16173	84.0
215.13786	88.0
215.1797	24.0
216.14554	35.0
217.15302	18.0
217.57593	23.0
217.87688	12.0
218.19987	15.0
219.14114	55.0
221.1546	31.0
222.24113	22.0
223.13531	44.0
225.13759	32.0
225.16466	25.0
226.15512	18.0
226.17857	20.0
227.13901	22.0
227.17705	31.0
229.14632	18.0
231.08817	23.0
231.14014	67.0
231.16478	33.0
231.19258	23.0
232.14415	23.0
232.73885	32.0
233.15352	220.0
234.16051	19.0
234.26648	15.0
237.16533	25.0
239.0923	29.0
239.14474	26.0
239.17474	75.0
241.10321	41.0
242.14383	35.0
243.13734	23.0
245.1539	98.0
247.08005	18.0
247.17447	119.0
248.83463	17.0
249.19376	25.0
250.17339	19.0
251.17139	49.0
252.05403	26.0
252.18861	20.0
253.1936	70.0
254.20175	53.0
255.16975	17.0
255.21289	20.0
258.11502	22.0
259.1702	27.0
261.19583	28.0
262.19107	26.0
263.83054	27.0
265.17496	22.0
265.93573	34.0
266.2244	32.0
267.17792	12.0
267.23404	21.0
267.26608	19.0
268.63293	35.0
269.15207	17.0
270.08463	40.0
270.18445	26.0
270.67822	30.0
271.21124	36.0
272.02905	50.0
275.11337	17.0
279.14011	17.0
279.20615	33.0
279.88196	28.0
280.24274	14.0
281.10886	18.0
281.16879	18.0
281.22736	173.0
281.53116	22.0
282.18179	26.0
282.2438	23.0
282.9707	32.0
285.15491	24.0
285.1846	21.0
287.17734	24.0
287.21967	27.0
289.21899	22.0
289.69803	38.0
291.15121	14.0
292.05182	14.0
295.11053	25.0
295.2431	11.0
296.18195	25.0
296.61847	20.0
299.04959	16.0
299.08896	19.0
299.12955	24.0
299.15323	23.0
299.23813	47.0
300.06528	18.0
301.21808	23.0
302.22086	18.0
303.12631	23.0
303.22107	39.0
304.20654	30.0
305.2251	89.0
307.27444	23.0
310.74619	25.0
311.23975	22.0
312.20004	21.0
312.57285	32.0
313.25403	40.0
315.04312	19.0
315.17239	18.0
315.46252	11.0
315.49579	13.0
317.14294	19.0
318.24707	16.0
321.20053	27.0
321.25177	56.0
322.01181	16.0
323.1109	19.0
323.159	20.0
323.18704	41.0
323.23575	239.0
323.42435	14.0
323.69354	12.0
324.24063	77.0
325.1254	13.0
325.21719	59.0
325.29102	22.0
326.11493	19.0
329.25281	14.0
330.15732	29.0
330.25079	12.0
331.26611	18.0
332.27283	18.0
335.68259	28.0
336.95465	24.0
339.17584	15.0
339.22217	19.0
339.29703	18.0
339.72644	27.0
341.08347	21.0
341.2471	1326.0
341.29745	40.0
342.14471	17.0
342.24994	235.0
342.31607	23.0
343.17142	18.0
343.25229	57.0
344.70517	45.0
345.18201	14.0
346.18781	21.0
346.65112	38.0
349.16141	18.0
351.00848	33.0
352.09058	26.0
357.10193	35.0
357.14502	22.0
357.2099	13.0
357.24799	37.0
357.27478	39.0
357.30936	18.0
358.21597	67.0
358.27664	50.0
358.46432	20.0
358.71091	35.0
359.07437	23.0
359.15646	31.0
359.18625	57.0
359.25919	1514.0
359.68961	15.0
359.74539	21.0
360.05612	17.0
360.15039	15.0
360.25647	263.0
360.31873	17.0
360.86649	15.0
361.09079	17.0
361.13559	25.0
361.26114	47.0
361.70941	39.0
362.1778	21.0
362.2395	66.0
362.2684	76.0
363.17139	16.0
363.25336	27.0
364.80267	21.0
369.07736	19.0
381.17947	34.0
394.20432	21.0
394.32404	16.0
396.13165	14.0
408.69138	15.0
409.75717	11.0
410.79254	13.0
413.17654	21.0
415.22491	27.0
436.19675	44.0
466.31516	21.0
471.96564	14.0
475.38635	14.0
475.59683	13.0
536.41211	22.0
538.21045	22.0
570.30975	14.0
601.43958	19.0
650.29401	24.0
1509.09192	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003A4
PEPMASS=359.258143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003A4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003A4
SCANS=2156
ADDUCT=[M+H]+
EXACTMASS=358.25084298
FORMULA=N/A
SPLASH=splash10-052f-0659000000-6238c6b36c946becbf18
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.5355	32.0
81.06712	28.0
84.07995	22.0
85.76293	18.0
91.05244	42.0
95.08422	31.0
105.0684	15.0
107.08791	23.0
111.0798	20.0
117.07207	22.0
119.08485	57.0
121.09721	31.0
123.04318	22.0
123.11812	30.0
131.04858	28.0
131.08212	18.0
133.10284	26.0
134.56747	30.0
137.05244	16.0
137.09691	28.0
143.08601	30.0
145.10176	61.0
146.10857	28.0
147.11737	22.0
151.0356	26.0
156.08252	26.0
157.10049	29.0
161.13882	32.0
163.05553	28.0
163.07579	80.0
163.1396	21.0
169.09715	21.0
170.05952	22.0
170.11589	17.0
171.11583	41.0
172.94322	21.0
173.12981	23.0
177.05611	30.0
185.13531	24.0
187.14896	35.0
188.06956	23.0
191.02754	17.0
193.13464	20.0
197.12495	45.0
199.14575	52.0
201.08229	18.0
201.16661	16.0
202.12086	21.0
205.19119	17.0
213.11911	30.0
213.16307	45.0
214.08301	22.0
215.14291	47.0
217.15919	20.0
220.11002	17.0
221.09612	21.0
221.15492	16.0
223.16637	17.0
224.04263	29.0
225.10085	35.0
225.15979	16.0
227.17516	14.0
233.15019	33.0
237.16867	27.0
239.16556	29.0
240.15523	30.0
241.08881	16.0
242.19806	33.0
243.09625	40.0
245.8344	17.0
247.15985	38.0
248.17328	16.0
249.14973	14.0
255.11194	24.0
266.09949	25.0
267.09726	21.0
269.13507	24.0
272.06747	18.0
273.16769	25.0
274.17319	27.0
279.13638	34.0
279.21463	16.0
281.23013	32.0
286.17123	39.0
287.08234	30.0
288.05508	21.0
295.15247	20.0
297.08347	30.0
300.19595	20.0
301.09393	15.0
301.11658	17.0
305.18915	20.0
305.22974	22.0
310.18503	29.0
321.24722	26.0
323.08774	20.0
323.16464	27.0
323.20679	25.0
323.23514	18.0
327.02731	24.0
338.16281	26.0
339.18942	12.0
341.1015	15.0
341.18253	19.0
341.24463	323.0
342.19861	14.0
342.25067	188.0
343.20441	15.0
357.1615	42.0
357.26773	83.0
357.30499	16.0
358.15811	40.0
358.28589	18.0
359.0686	13.0
359.15616	50.0
359.18668	21.0
359.2579	323.0
360.16211	23.0
360.25854	66.0
361.11792	20.0
361.25641	29.0
362.21582	26.0
384.03644	32.0
396.0968	17.0
400.63388	23.0
492.27472	18.0
494.90076	18.0
535.32849	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003A5
PEPMASS=359.258215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.021; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003A5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003A5
SCANS=2157
ADDUCT=[M+H]+
EXACTMASS=358.25091461097
FORMULA=N/A
SPLASH=splash10-052f-1926000000-fd4196499af9dca16149
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.54034	1903.2
81.07077	7383.7
83.08664	2602.0
93.07076	7416.6
95.08647	5962.3
105.07065	7398.9
107.08623	9728.6
109.10199	7241.8
119.08598	4115.1
121.1018	11417.8
133.10185	10178.7
135.11731	6192.5
137.05984	3504.3
143.08722	3638.0
145.10187	8351.9
147.11748	8835.8
149.1328	4500.0
156.41943	2433.7
157.10205	2289.4
159.1171	23816.0
161.13268	12152.0
163.11229	3973.6
165.30379	2481.1
166.08646	2303.4
167.10742	3297.0
171.11787	7247.1
173.13321	9212.0
175.14845	3761.3
179.10741	4045.1
185.1333	9012.1
189.16525	2626.7
193.12283	5629.0
197.13313	3294.2
199.14989	8609.5
213.16383	6934.8
216.03493	2446.3
219.13745	2825.0
237.16382	2675.1
252.69035	2647.1
259.17126	5304.9
279.21201	4152.7
281.22678	13159.9
290.96024	2609.5
291.98541	2245.6
295.08392	3904.5
295.24158	3443.1
297.22278	3173.2
305.22852	6589.3
308.29391	2841.8
308.32407	2884.5
323.23703	15336.2
329.24655	2940.3
341.2478	82279.8
359.26019	11387.5
359.37317	7645.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003A6
PEPMASS=359.258222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.021; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003A6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003A6
SCANS=2158
ADDUCT=[M+H]+
EXACTMASS=358.250921789372
FORMULA=N/A
SPLASH=splash10-0006-1659000000-bfe710807f36b6784779
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.22282	2290.4
80.89079	1932.4
81.07082	3071.0
83.46957	2072.8
89.67873	2001.6
93.0702	2411.0
95.0864	5074.3
107.08588	8199.3
109.10197	2715.4
119.08583	2662.8
121.10151	4107.5
131.08592	3502.7
133.10178	5443.1
142.54367	2256.4
145.10086	5010.0
147.11711	4720.5
149.30498	2285.1
157.1011	3601.7
159.11699	13094.0
161.13242	5671.6
169.10011	2747.5
171.11682	15527.9
173.13292	7932.5
185.13336	4793.9
187.1474	2990.6
197.13326	3956.8
199.14815	12113.9
213.1286	14033.8
213.16402	14234.4
225.16339	3752.6
227.17917	4511.2
231.13823	10111.5
233.15309	3171.0
239.17905	2698.2
247.17059	3024.6
253.19644	3197.0
254.20267	6526.0
259.16946	4071.3
273.18375	2606.9
277.05176	2394.6
279.21155	7793.9
281.2262	10887.9
295.24295	3271.7
305.22653	4888.7
323.23691	19586.1
341.24747	123812.4
348.13864	2488.5
359.26016	12945.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003A7
PEPMASS=359.258204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.021; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003A7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003A7
SCANS=2159
ADDUCT=[M+H]+
EXACTMASS=358.250904284385
FORMULA=N/A
SPLASH=splash10-0006-1659000000-caa7110610c8d9ba223a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.3466	2872.9
80.57526	2191.3
81.07047	4567.6
90.97697	2745.9
93.07058	3354.5
95.08627	7131.7
105.0705	5611.5
107.08603	5322.9
109.1019	2789.5
119.08594	8991.3
121.10159	2935.4
127.62495	2408.1
133.10138	6039.1
145.10117	4624.2
147.11739	4180.3
157.10124	5685.6
159.11716	10470.9
161.13278	5406.2
171.11671	10812.4
173.13239	4218.6
185.13249	5565.5
187.1474	6593.4
195.11769	3336.6
197.13237	5472.1
199.14827	6731.4
210.64603	2333.0
211.14787	3693.4
213.12819	4397.5
213.16376	14325.5
215.18126	2739.7
223.149	2908.1
227.17986	3478.5
231.13835	3508.3
233.15388	3442.3
241.19418	2888.4
245.15358	3599.3
247.1702	5708.1
254.20299	4147.4
279.21063	5755.3
281.22723	16163.8
299.20148	3507.9
305.22708	7548.9
323.23526	12316.4
341.24783	105780.1
359.25772	12185.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003A8
PEPMASS=359.258207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.021; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003A8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003A8
SCANS=2160
ADDUCT=[M+H]+
EXACTMASS=358.25090687972903
FORMULA=N/A
SPLASH=splash10-0006-1759000000-cb559b0641c713e7676e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05477	4537.5
81.07052	7453.9
83.08604	6771.1
93.0706	12681.5
93.07545	2606.5
95.08599	8284.0
105.07027	10611.4
107.08603	12325.9
109.10165	3091.6
116.65845	2304.8
117.07059	3039.2
119.08577	10028.2
121.10123	8268.3
122.03326	2250.7
123.11726	3235.4
125.09609	2328.4
131.08553	6093.0
133.10104	12790.1
135.07983	2787.3
135.11658	6802.3
143.0854	3853.6
145.10127	10370.3
145.49025	2467.2
147.11699	8685.3
149.13252	6523.0
157.10149	5879.1
159.11673	21823.1
161.09668	3454.7
161.13255	8712.3
169.10149	7341.0
171.11664	31119.9
173.13269	12606.4
183.11717	2848.5
185.13243	15505.4
187.14809	7443.5
189.16539	2840.4
193.12248	4157.1
195.11737	7150.3
197.13234	9584.5
199.14816	26675.5
209.13255	3192.1
211.14822	4730.5
213.12791	36587.2
213.16377	26531.4
223.14787	4834.0
227.17937	7143.2
231.13786	22156.9
233.15445	4926.0
237.16333	3426.9
239.1792	3765.8
245.15378	5953.1
247.16885	5242.3
254.20296	7384.6
259.16998	9850.1
279.21088	16174.2
281.22598	31723.1
289.42545	2448.1
305.22964	16058.7
323.23672	39123.2
341.24731	263555.0
358.76434	3372.9
359.22498	2707.8
359.25845	24221.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003A9
PEPMASS=359.258281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0209; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003A9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003A9
SCANS=2161
ADDUCT=[M+H]+
EXACTMASS=358.25098104058503
FORMULA=N/A
SPLASH=splash10-0006-0649000000-28e258d1fdf907e2ef62
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08624	5724.0
85.06535	2769.1
87.53327	2536.1
88.99783	1994.4
91.92222	2969.7
93.07049	3916.9
95.08605	7248.6
105.07024	8446.1
105.63497	2359.9
107.08575	8038.7
109.10155	4178.6
109.99741	2309.7
119.08572	8374.6
121.10173	5632.0
131.08585	4136.4
133.10126	9027.5
135.11676	3588.8
143.08583	5307.4
145.10123	8646.8
147.1167	6962.5
157.1013	3942.1
159.117	16912.6
161.13248	6867.4
169.10161	8015.7
171.1169	24546.0
173.13254	7065.2
175.1487	2362.1
185.13199	6757.8
189.16441	2898.3
195.11702	2859.0
197.13261	6015.6
199.14807	14067.5
211.14731	2840.0
213.12779	19791.8
213.16359	20396.5
223.14896	2522.6
227.18002	4193.7
231.13812	15181.2
233.15503	3445.7
239.17941	3028.9
241.15898	4348.2
247.16833	3528.6
254.20293	5556.7
259.16974	7155.2
279.20981	11125.3
281.22491	20012.8
295.2428	3025.4
299.19916	3380.7
305.22815	13266.8
323.23691	33277.0
341.2475	188172.5
359.22009	2339.9
359.25931	18565.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AA
PEPMASS=359.2582
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.021; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AA
SCANS=2162
ADDUCT=[M+H]+
EXACTMASS=358.250900340248
FORMULA=N/A
SPLASH=splash10-052f-3932000000-cb10a7e240ab1f494663
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.58022	884.9
55.01836	1876.0
55.05476	4824.7
55.68083	911.7
57.03402	2290.9
57.07042	3082.9
59.04963	1517.5
61.4003	1030.2
63.45204	1312.4
65.17097	985.9
65.56319	916.4
67.05462	11071.4
69.03391	1339.8
69.07019	11163.0
70.06553	1239.5
71.04947	4903.7
71.08586	3373.1
71.93176	1045.2
72.08105	2007.0
73.72529	1031.4
79.05447	9353.1
80.17497	972.0
81.03372	1751.6
81.07007	24662.6
82.0734	2625.8
83.04926	5357.8
83.08566	7251.8
84.53938	1030.6
85.0649	5473.4
86.09655	3642.9
86.8483	1041.2
87.04426	1047.1
91.05426	7372.9
91.07262	1033.8
91.89282	2782.1
92.05779	1437.1
93.06994	18861.4
93.49032	1106.3
94.0732	1101.7
95.04919	9096.9
95.08557	29928.3
96.08883	1384.1
97.06489	7680.3
97.10123	6209.8
99.04408	4289.9
99.08043	4451.0
101.0598	1187.0
105.03347	10719.5
105.06992	14130.4
107.04907	4234.3
107.08556	25525.1
107.08913	2285.4
108.08867	2275.5
109.06482	14129.3
109.09743	1273.3
109.1012	24015.8
110.10467	2654.6
111.04417	3238.5
111.08048	7842.7
111.11681	1436.9
113.05971	4073.9
113.09606	1791.0
115.07538	2056.1
116.07063	1924.0
117.06973	5854.2
119.08546	15820.9
121.06471	3785.0
121.1012	24087.5
122.09638	2324.5
122.10443	2183.6
122.78931	1085.2
123.04417	1928.5
123.0804	10163.4
123.11681	11489.3
124.1203	1774.7
125.05976	3253.2
125.09605	9077.1
126.02195	2671.4
126.09091	1365.5
127.07537	3955.4
129.05458	1892.5
129.06964	2516.2
131.08557	8951.1
132.08888	1684.8
132.10196	1479.2
133.06482	2320.9
133.10114	15185.6
134.10442	1675.9
135.08052	6920.7
135.11682	14201.3
136.12024	1478.1
137.05969	4237.9
137.09616	7388.1
137.13245	6641.3
138.13554	1197.0
139.03857	1185.9
139.07542	5063.9
139.11166	4852.2
140.11525	1174.1
141.05444	1074.7
141.09085	2511.5
143.08527	2721.3
145.10124	13329.7
147.08046	5235.9
147.11685	14743.7
148.12036	1555.8
149.05959	1594.4
149.09616	7765.9
149.13251	10009.2
150.09149	3115.9
151.07536	2632.7
151.11153	6216.5
153.09108	6557.6
153.12759	2149.0
155.10643	2336.2
156.06552	2381.9
157.08611	2819.8
157.10106	6004.7
158.10507	2204.2
159.11693	13153.5
160.12007	1742.3
161.09622	3830.1
161.13239	9367.5
162.09137	1804.5
163.07542	31776.1
163.1118	5494.6
163.14833	3269.1
164.07864	1621.7
165.091	4436.9
165.12735	2277.0
167.10674	6391.1
167.14305	1665.7
168.10188	1383.8
168.78073	1147.0
169.08601	1844.3
169.10161	5563.3
169.10773	1153.6
169.12204	1496.3
171.11682	10329.5
172.11984	1582.1
173.08006	1081.6
173.09621	3491.6
173.13271	8389.7
173.39963	1354.0
175.07559	1657.5
175.11171	3683.5
175.14816	4377.9
177.12749	3583.6
177.16382	3637.8
179.07037	2903.7
179.10674	4735.2
179.11382	1130.5
179.1434	1862.2
181.10123	1318.0
181.12218	3368.3
183.11714	2448.4
185.1172	2631.2
185.1326	8082.2
186.13562	1339.8
187.11232	2572.9
187.14848	6077.3
189.09152	2085.7
189.11234	2093.7
189.12779	1656.5
189.16391	4413.6
191.10675	1484.9
191.14326	2082.3
193.08589	4413.8
193.12236	6711.7
195.10184	1408.2
195.11714	1728.4
195.13777	3644.5
197.13248	4618.3
199.11128	1634.6
199.14807	5853.7
201.12747	1679.0
201.16391	6461.0
202.05348	1554.5
203.12793	2970.7
205.09789	1657.2
205.1221	1432.8
206.15366	1422.6
207.13791	3708.8
209.11775	1251.3
209.15361	2747.3
209.18987	1437.6
211.09689	1643.9
211.11185	2773.1
211.13295	2380.7
211.14821	4311.9
213.12756	3600.7
213.16368	9954.7
214.16734	3069.9
215.14279	3398.7
217.12225	3150.6
219.13818	2143.1
219.17458	2626.5
221.15375	2878.4
222.88579	1166.7
225.16402	2649.7
227.14275	1518.3
227.17932	1573.1
229.10706	1231.9
229.1226	1916.1
229.15881	3849.6
230.12079	6584.9
231.13821	5229.0
231.17442	3234.3
231.98787	1228.9
233.15364	7402.9
233.1915	1256.5
234.11246	2389.3
234.14821	2322.8
235.16939	2625.3
236.16479	3292.1
237.14862	2741.4
241.12151	1482.5
241.15924	1545.4
241.19417	1282.1
243.17468	4577.9
245.15393	2568.7
245.19	1610.7
247.16975	8731.8
248.17352	1608.4
249.16301	1322.7
249.18544	2958.2
253.15887	1876.8
253.19427	1371.5
255.17433	1773.9
258.25345	1397.4
259.16895	3514.2
259.20636	1346.9
261.18515	6230.5
263.20056	1685.1
265.1434	1231.9
269.22754	1448.9
271.16946	6151.8
273.18481	1394.2
277.17914	1986.5
277.21597	2708.8
279.15851	1369.9
279.19537	5722.2
279.21033	2371.0
281.22687	7218.2
282.23123	1767.0
285.18561	1443.5
287.16473	1543.9
287.20062	3258.8
288.20398	1901.5
289.17984	17931.7
289.21628	3346.6
290.18365	3068.2
299.20026	1564.7
299.23734	1367.4
305.17502	4280.4
305.21054	4182.0
305.22665	3590.4
305.24741	6521.5
306.25031	1413.5
307.19092	11261.1
307.22595	2873.3
307.436	1140.3
308.19443	1378.5
314.58102	1247.7
315.13663	1492.9
323.18619	2402.0
323.22092	1398.4
323.23679	7855.1
323.2579	4142.2
324.24051	1782.3
325.20102	4538.3
340.18945	1469.1
341.17679	1207.7
341.23187	740.2
341.24777	50606.4
341.26678	1868.5
342.22913	1886.3
342.25058	16827.8
342.26932	1681.1
343.1918	1691.9
343.22803	1715.7
359.18198	1727.7
359.2579	11046.0
359.29291	1528.7
360.259	2302.3
361.16193	2560.4
361.20193	4372.9
361.23834	2579.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AB
PEPMASS=359.258255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0209; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AB
SCANS=2163
ADDUCT=[M+H]+
EXACTMASS=358.25095524
FORMULA=N/A
SPLASH=splash10-0596-0968000000-594a4044558c3ef9c7d9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05407	23.0
81.06834	26.0
84.2258	32.0
93.06947	35.0
96.08913	24.0
104.05689	22.0
105.03552	19.0
109.10188	33.0
113.58855	20.0
117.06479	17.0
119.08031	48.0
121.02985	22.0
121.10188	43.0
122.09745	19.0
127.04905	39.0
128.05833	28.0
129.07306	27.0
133.10036	36.0
135.11819	30.0
143.09064	23.0
147.11617	103.0
149.13222	23.0
150.13344	36.0
153.0463	32.0
153.08867	23.0
156.09137	23.0
157.10083	49.0
157.1217	21.0
159.1172	23.0
161.13762	75.0
163.0791	26.0
165.16528	30.0
167.11035	28.0
171.12122	55.0
173.09641	20.0
173.13542	122.0
174.14052	20.0
175.1095	20.0
175.15302	36.0
177.09004	31.0
178.09792	16.0
178.6649	27.0
179.10622	21.0
180.14931	23.0
181.12228	24.0
183.03259	17.0
183.11778	19.0
185.13336	53.0
187.1468	17.0
193.08134	26.0
195.17181	28.0
199.14546	40.0
202.09848	15.0
204.93402	20.0
206.11136	23.0
207.1132	20.0
210.59874	34.0
212.07268	26.0
213.16742	19.0
214.13574	26.0
215.14334	50.0
215.17389	24.0
217.12337	70.0
221.13431	16.0
222.17134	21.0
225.07855	19.0
229.07397	26.0
231.13828	28.0
233.14999	47.0
245.1515	27.0
248.17566	16.0
254.18845	19.0
255.19742	18.0
257.24112	22.0
258.1683	17.0
259.13904	24.0
263.1026	50.0
264.1944	37.0
269.18384	35.0
277.19553	24.0
279.12515	13.0
279.19623	40.0
281.22641	24.0
282.06805	11.0
282.22607	19.0
285.15536	16.0
285.19131	22.0
286.17651	16.0
287.05066	27.0
295.24591	14.0
299.13159	43.0
299.24445	31.0
305.22592	21.0
312.25375	19.0
312.84155	32.0
313.19601	29.0
313.26923	30.0
319.05246	21.0
321.01712	26.0
322.26587	18.0
323.17419	28.0
323.23981	22.0
325.27875	28.0
326.21506	19.0
329.18588	16.0
329.24573	24.0
331.25671	20.0
337.07837	28.0
339.30905	46.0
340.17169	20.0
341.2482	212.0
341.29037	30.0
341.96335	17.0
342.25012	120.0
344.77707	20.0
350.05832	35.0
352.17731	25.0
357.16754	25.0
357.24875	17.0
358.13483	45.0
358.23123	41.0
358.28363	24.0
358.37109	61.0
359.03302	18.0
359.11172	36.0
359.25882	192.0
360.27054	76.0
361.13577	24.0
361.16837	33.0
361.23459	28.0
412.32053	19.0
564.27582	33.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AC
PEPMASS=359.258301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0209; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AC
SCANS=2164
ADDUCT=[M+H]+
EXACTMASS=358.25100078125
FORMULA=N/A
SPLASH=splash10-052f-1947000000-b2c2d8b7f42af07ec180
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.70857	2139.9
79.05515	2192.7
81.07054	7298.2
91.05469	2892.3
93.07066	4377.0
95.08603	6386.4
95.81579	2368.8
105.07032	6487.9
106.67577	2987.9
107.08599	9955.8
119.08607	6570.5
121.31617	2300.9
131.08638	4841.0
133.10139	5573.8
135.11708	5380.1
141.18143	2333.4
145.10179	7965.6
147.11696	5716.1
149.13226	2616.8
159.11731	11439.7
161.13243	6467.0
163.1136	2289.4
165.44823	2400.6
171.11739	8416.6
173.133	6036.0
175.15039	2632.6
185.13307	7592.5
187.14828	7376.4
197.13342	2705.0
199.14839	7029.0
201.16473	3495.1
211.14871	2727.2
213.16391	12238.0
227.17943	2943.4
229.15988	2548.5
231.13908	4897.4
233.15366	6359.7
245.15419	4673.9
247.16919	3275.3
279.2135	4381.2
281.22568	11185.2
299.20096	3137.6
305.22708	5323.7
309.29153	2907.1
309.32193	3649.3
323.23688	13588.1
341.24738	62704.8
359.21881	4101.3
359.258	19080.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AD
PEPMASS=359.258323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0209; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AD
SCANS=2165
ADDUCT=[M+H]+
EXACTMASS=358.251022920832
FORMULA=N/A
SPLASH=splash10-0006-1539000000-7db74ca8f2e8326df981
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.33686	2943.2
77.47137	2021.7
81.07041	4079.6
83.08624	2546.5
86.55105	2307.3
90.97741	3887.9
93.07047	4880.0
95.08609	5816.6
105.07053	2481.3
107.08593	7128.4
109.1019	2763.8
119.0861	3493.3
131.08533	4343.5
133.10168	6341.3
135.11684	5422.5
145.10141	3807.7
147.11693	4228.5
159.11713	14756.8
161.13295	4676.0
169.10136	3753.0
171.11731	11856.0
173.1328	7286.1
179.10837	2647.5
185.13301	8255.0
197.13173	3346.7
199.14879	11327.2
213.12775	12666.8
213.16417	10389.2
219.18867	2809.7
231.13777	9615.4
239.18109	3131.3
245.15424	3983.5
247.1691	3066.3
259.1691	2793.7
279.21176	4837.2
281.22702	14214.1
299.20056	2779.8
305.22662	7010.1
309.31119	2642.1
309.34192	4753.9
323.23782	19462.7
341.24762	118880.4
355.56277	2863.7
359.26102	11899.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AE
PEPMASS=359.258331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0209; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AE
SCANS=2166
ADDUCT=[M+H]+
EXACTMASS=358.251031298828
FORMULA=N/A
SPLASH=splash10-052o-1913000000-2a79b7d830e160224cb3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05409	24672.8
69.03329	3666.6
69.06977	7281.1
79.05407	11813.2
79.42632	2540.9
79.79359	2492.8
81.03339	3099.9
81.06972	30984.8
83.04893	8775.8
83.08528	5317.6
85.02831	4193.7
88.95353	3006.9
89.96052	2430.0
91.05405	28749.0
92.77491	2423.6
93.06971	65548.2
95.04897	20118.3
95.08534	73601.0
97.06464	25052.8
99.08037	4655.8
99.19537	2850.6
100.37521	2488.5
101.05979	3915.7
105.04462	4049.0
105.06972	49011.9
105.86826	2946.5
107.08535	59234.9
109.06464	44155.1
109.10103	35815.9
111.08031	13562.3
115.42603	2617.1
117.06979	11113.8
119.08536	76409.9
121.06461	14103.7
121.10103	52416.3
123.08031	58748.0
123.1166	8594.0
125.09598	20076.9
128.01469	2768.2
129.06976	7614.7
131.08537	36558.1
133.06488	2931.4
133.10106	64468.1
135.07497	5159.3
135.08032	113433.8
135.11668	28108.2
137.05957	2719.4
137.09596	151047.0
138.93384	2495.2
143.08533	14015.2
145.10103	41281.2
147.08022	9431.0
147.11673	37201.0
147.87112	2430.5
147.87944	2792.6
147.8889	3240.6
147.89952	4252.8
147.90805	9870.9
147.9178	7340.6
147.92653	3340.1
149.09596	35382.0
149.13239	13437.0
151.07535	6123.4
151.11174	7569.6
155.08539	5038.6
156.09323	6192.1
157.1011	20500.4
158.10887	6631.9
159.1167	27648.3
161.09601	20386.9
161.13228	31015.0
163.11162	17259.8
163.14815	13403.2
163.62277	3158.0
165.12704	3375.0
167.10635	3701.3
169.10112	10690.3
170.10963	5677.2
171.11682	19292.7
173.1324	37414.6
173.47891	3710.4
173.48627	5500.0
175.11168	22497.1
175.14131	2698.0
175.14806	31676.3
177.12723	6561.4
177.16354	4081.2
183.11682	6938.6
184.12471	10074.6
185.13252	10252.0
187.14806	20368.0
189.12733	24214.8
189.1636	8859.4
191.14299	18632.0
197.1326	6050.9
199.14803	29411.8
201.16412	9547.0
202.06767	226.0
202.0777	4310.8
203.14273	7245.0
204.15082	5870.0
205.15866	23506.4
209.13245	4849.9
211.14824	8011.5
213.16376	7242.7
215.14268	3158.4
215.17966	3141.9
217.15862	29136.8
219.17395	5003.7
223.14818	3700.5
225.16377	5691.3
226.17354	2906.3
227.17938	5486.9
229.159	5530.8
231.17444	4905.3
235.16925	9690.2
239.17938	5458.9
241.15919	3772.4
241.19482	5234.4
243.02452	3001.5
243.17378	3392.2
259.20615	2831.2
265.19464	3486.1
267.17453	4813.4
269.19016	7988.1
281.18985	3154.3
281.2262	7703.6
283.20566	4611.7
295.24237	6532.5
297.22266	3004.3
299.2373	13981.1
305.22626	6703.5
313.2525	3864.9
315.23026	2847.9
323.23718	52965.4
341.24771	275556.5
341.26712	3406.3
341.27283	3295.4
359.21854	10668.6
359.25833	243315.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AF
PEPMASS=359.258489
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0207; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AF
SCANS=2167
ADDUCT=[M+H]+
EXACTMASS=358.251189072861
FORMULA=N/A
SPLASH=splash10-052f-1926000000-4cb1ff910808b13baec1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.56739	2352.2
81.07084	6052.7
86.17199	2285.3
90.97745	4567.9
91.05495	4452.1
93.07078	7326.8
95.08627	4795.4
105.07082	6731.9
106.76226	2357.7
107.08637	6754.4
109.10184	4935.5
119.0863	7129.3
121.10176	8587.3
131.08598	5147.6
133.10143	12432.3
135.11729	5973.5
142.67796	2311.9
145.1021	6785.3
147.11699	12989.2
149.133	5559.7
157.10191	3585.7
159.11702	30318.3
161.09822	2717.5
161.13208	13251.5
163.11169	3993.4
163.14754	2839.8
167.10754	3354.3
171.11665	4962.4
173.13351	10295.3
175.14853	3325.9
179.10631	3650.3
185.13376	4905.5
187.14825	3146.3
193.12311	5284.7
199.14915	6880.4
211.14819	3229.9
213.16487	5667.2
254.20358	2605.8
265.19745	2413.0
271.41977	2250.5
279.21136	5256.8
281.22662	14087.2
295.24219	5930.3
299.20346	3892.9
299.23599	3821.9
305.22766	7559.7
313.25345	2865.1
323.23691	21588.9
341.20572	2744.8
341.24774	84547.7
359.25885	15004.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AG
PEPMASS=359.258439
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0208; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AG
SCANS=2168
ADDUCT=[M+H]+
EXACTMASS=358.251139124434
FORMULA=N/A
SPLASH=splash10-0006-1429000000-051d0f97e8e8f4d8b5d6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.70561	1850.2
75.899	2125.4
80.08257	2055.0
81.07069	3144.6
95.08591	2718.9
105.07014	3736.4
105.40143	2403.2
119.0854	3225.8
121.10159	3193.0
129.36467	2284.7
135.08044	2818.2
147.11725	4891.9
159.11737	6470.6
169.81229	2262.6
171.1172	6484.9
185.13341	4010.1
195.83508	2046.4
213.12776	6149.0
213.16385	6827.1
231.13876	4909.9
279.21283	4062.2
281.22681	7004.0
305.22433	3424.6
323.23682	9795.6
341.20764	3974.0
341.24805	63524.7
359.2572	6243.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AH
PEPMASS=359.258498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0207; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AH
SCANS=2169
ADDUCT=[M+H]+
EXACTMASS=358.251197835857
FORMULA=N/A
SPLASH=splash10-0006-1759000000-bbffdcd752dbed2ab24f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.49779	2168.4
81.07049	2940.9
87.31829	1996.9
90.97694	3651.8
91.91975	3179.3
93.07064	2400.8
95.08591	4803.0
105.0704	4276.0
107.08617	6751.4
109.10188	3442.9
115.65401	2121.1
119.08552	2822.4
121.10157	3825.1
131.08549	3151.2
132.3213	2532.6
133.10194	3789.1
135.05959	2336.4
145.10132	6363.9
147.11696	6118.8
151.33688	2165.5
153.28827	2356.5
157.10165	4227.8
159.11708	12027.0
161.13319	2751.2
171.11708	13963.4
173.13252	4817.3
185.13286	6779.2
187.14841	2848.0
189.16209	2722.4
197.13277	5527.6
199.14876	11506.8
207.13774	2480.4
211.14906	3943.0
213.12784	11475.1
213.16409	12572.9
227.14293	3215.9
227.17969	5581.0
231.13832	11100.7
241.15771	2753.6
245.15414	3761.4
254.20361	4460.2
259.16971	4395.6
274.40561	2481.7
279.21103	8298.3
281.22598	15600.4
305.22723	7979.2
323.23703	21604.1
341.24774	111882.3
359.2565	10414.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AI
PEPMASS=359.258409
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0208; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AI
SCANS=2170
ADDUCT=[M+H]+
EXACTMASS=358.251108773007
FORMULA=N/A
SPLASH=splash10-0006-0559000000-7dca55ba7315a35e466e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07024	4430.8
83.0866	3203.9
93.07037	4248.4
95.08617	7625.1
105.07053	4424.2
107.08586	2879.9
109.10189	4257.1
119.08607	3170.5
121.10149	5750.9
130.02856	2143.9
133.10078	3711.3
143.08534	2725.4
145.10126	6286.7
147.117	5403.0
157.10143	3326.6
159.11699	11263.8
161.1328	8553.9
163.04532	2364.4
167.10709	2170.0
169.10165	4273.8
171.11667	16402.0
173.13333	2876.9
185.1326	5647.2
187.14844	2436.2
197.13315	2542.1
199.1483	11916.3
213.12808	12100.7
213.16304	11779.6
215.17758	2359.4
223.14894	3483.3
227.14348	3077.4
227.17891	3923.9
231.13802	6996.2
233.15306	4149.3
237.08972	2543.3
239.18069	4428.7
245.15437	3257.0
247.16972	4692.6
254.20316	5098.8
259.16992	7192.3
277.2608	2552.2
279.21277	11557.6
281.22577	12395.0
287.20187	2322.0
295.2428	2505.8
305.22577	7072.0
323.23767	22171.5
341.24768	132369.3
341.27957	1978.4
359.18246	2426.3
359.26044	13790.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AJ
PEPMASS=359.258481
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0207; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AJ
SCANS=2171
ADDUCT=[M+H]+
EXACTMASS=358.251180806875
FORMULA=N/A
SPLASH=splash10-03di-2903000000-01bef46b52a0055d6c48
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.3298	787.2
57.85718	979.6
60.0813	2537.1
63.29979	954.5
71.00529	1189.0
83.08566	1540.7
85.0286	24910.6
90.97681	2485.3
92.74722	1140.8
93.06995	1973.1
95.08566	2901.7
96.44975	1043.2
97.06475	1557.9
97.1015	1217.7
103.03889	1204.6
105.03365	33254.4
105.06993	1823.9
109.10147	1482.0
119.08579	2763.3
121.10139	2447.5
123.08051	1269.3
127.2074	1106.3
136.82289	1102.0
137.09613	2778.9
144.10252	995.6
145.04959	2661.3
145.10135	2172.7
147.11711	1062.6
152.32646	1026.4
152.56641	993.9
159.11693	4748.7
163.07559	92205.1
163.46761	985.1
164.07896	5984.6
169.10132	1357.8
171.11665	3910.2
185.09932	1064.6
185.13277	3048.6
189.65335	1165.7
197.13341	1405.5
199.14792	1752.4
213.12743	3398.8
213.16359	4045.8
231.13802	1857.6
247.16878	1368.1
279.2113	2749.1
281.22681	3930.0
305.22699	1863.1
321.00433	1121.0
323.23737	3272.4
325.20044	1319.6
341.24789	25276.6
341.26733	1895.3
342.25107	7449.4
359.25906	2809.8
360.27499	15272.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AK
PEPMASS=359.25849
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0207; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AK
SCANS=2172
ADDUCT=[M+H]+
EXACTMASS=358.25119001556203
FORMULA=N/A
SPLASH=splash10-0006-0539000000-7dfc5856f3a1050d4a49
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.68352	2151.6
79.05443	2736.5
93.06977	4464.9
95.08566	7106.3
105.06987	4066.5
107.08532	4970.1
109.10123	3174.2
119.08617	3941.0
121.10156	5458.8
121.96132	2604.0
129.70636	2460.2
131.08543	3996.1
133.10114	6348.8
135.11708	3386.4
143.08588	3376.0
145.10132	5737.1
147.11635	5336.5
159.11751	10838.5
161.13271	7567.5
167.24654	2509.7
169.10114	4983.1
171.11694	12347.7
173.13303	8611.3
185.13277	9581.1
195.11737	4963.1
197.13275	4692.9
199.14822	9782.0
201.1649	2503.0
208.25191	2522.6
213.12854	18032.0
213.16432	14355.8
231.1387	10899.9
239.17891	2868.2
245.15352	3127.3
247.17004	4562.1
254.2025	4457.3
259.17017	5015.0
279.21103	9617.1
281.22565	14661.0
305.22662	10143.1
306.77454	2579.0
323.23706	25345.2
324.29053	3035.1
341.24799	142056.5
359.13757	30578.7
359.25827	15993.5
359.32788	2545.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AL
PEPMASS=359.258523
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0207; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AL
SCANS=2173
ADDUCT=[M+H]+
EXACTMASS=358.251222570972
FORMULA=N/A
SPLASH=splash10-0006-0439000000-890e50dac01bd139d5eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.36673	2391.4
81.07041	2827.5
95.08594	3106.2
105.07022	4336.9
107.08602	3727.0
121.10165	3051.4
124.05672	2219.8
131.08598	3810.5
135.11725	2658.8
145.10091	4329.8
147.11714	3495.4
159.11713	6290.0
161.13231	5441.8
167.10696	2708.9
171.11716	12490.9
173.13298	4810.9
185.13268	4547.8
199.14862	9088.7
209.13248	2704.1
213.1279	9836.2
213.16414	7132.5
231.13887	8696.6
279.21188	5070.4
281.22626	14695.1
305.22665	5635.0
310.35715	3732.9
310.55637	2904.4
323.23654	14674.8
341.24771	96838.6
359.05524	2851.2
359.25812	9815.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AM
PEPMASS=359.258509
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0207; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AM
SCANS=2174
ADDUCT=[M+H]+
EXACTMASS=358.25120947906004
FORMULA=N/A
SPLASH=splash10-0006-0559000000-b8f660d8b1bedcc65d36
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07055	3023.6
95.08582	2254.2
105.06998	2649.6
107.0863	4237.8
119.08595	5865.6
121.10182	4493.8
131.04956	3136.3
134.81639	2134.5
143.91396	2266.9
145.10168	4593.1
147.11688	3942.0
157.10222	2218.4
159.11702	8987.6
161.09717	2118.4
161.13307	5013.1
171.1174	12544.8
185.13281	4100.6
197.13286	3577.8
199.14859	7443.1
213.12825	9178.9
213.16417	9594.0
215.3224	2333.6
227.14157	3369.9
227.18031	3768.8
231.13873	9071.7
233.15475	2882.9
239.17953	3031.5
245.15405	4919.3
254.20212	2613.9
257.08237	2073.0
259.17108	2231.5
279.21066	6549.1
281.22577	10836.8
305.2262	8291.6
323.23758	14155.7
341.24792	89323.6
359.2197	2573.7
359.25949	13094.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AN
PEPMASS=359.258569
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0206; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AN
SCANS=2175
ADDUCT=[M+H]+
EXACTMASS=358.251268745177
FORMULA=N/A
SPLASH=splash10-0006-1936000000-cad2aca1ae9ee9d91fb5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.30207	2218.5
79.05466	2198.9
81.07054	4029.4
92.33728	2460.1
93.07037	2975.7
95.08585	2251.5
105.07006	2777.5
107.08631	8181.2
109.10197	3636.8
119.08588	8454.6
121.1014	2547.4
126.59196	2209.0
131.08582	2515.0
133.10173	4978.1
135.11731	4752.3
145.10138	5571.8
147.11717	12294.8
157.10072	2548.4
159.11696	11477.2
161.13281	7557.8
171.11722	8803.0
173.133	8448.4
179.10573	2138.5
185.13322	6160.5
187.1487	5535.0
193.12234	3492.8
197.1335	3566.5
199.14775	6373.9
211.15024	2630.6
213.1295	2408.2
213.16406	10068.7
215.14346	2698.0
231.138	5518.3
231.17484	3210.4
233.15439	5039.5
240.08115	2524.9
247.17033	4035.1
279.20984	3191.1
281.22659	9082.6
299.20218	3151.7
305.22751	4534.7
323.24008	11711.9
341.24841	60166.5
344.84048	2316.6
359.25931	14582.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AO
PEPMASS=359.258578
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0206; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AO
SCANS=2176
ADDUCT=[M+H]+
EXACTMASS=358.25127833
FORMULA=N/A
SPLASH=splash10-0006-0339000000-92672e0d59b3b246979d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.81356	31.0
83.08603	17.0
91.05424	24.0
95.08769	18.0
98.05119	27.0
106.6582	15.0
107.08266	29.0
127.57566	14.0
131.08861	36.0
133.10043	21.0
135.11937	57.0
142.07974	20.0
145.09703	22.0
147.12012	28.0
149.13248	42.0
154.51604	29.0
157.10071	27.0
157.9669	21.0
159.1227	30.0
161.09685	26.0
161.13107	17.0
162.06688	18.0
162.12294	34.0
163.03131	11.0
167.14641	22.0
170.10776	27.0
171.11827	128.0
172.12349	25.0
173.13298	69.0
175.13986	26.0
178.07643	24.0
179.10309	20.0
181.83369	32.0
183.11584	20.0
185.13382	140.0
189.12793	27.0
190.18146	24.0
193.12564	26.0
196.11102	20.0
198.13382	22.0
199.15645	96.0
200.11931	14.0
209.13518	29.0
211.15109	31.0
213.12837	103.0
215.1386	26.0
218.08678	33.0
221.13356	38.0
223.15039	23.0
224.15773	13.0
225.15646	36.0
227.17587	23.0
229.93442	26.0
231.13753	38.0
235.17569	31.0
239.18098	42.0
240.1747	31.0
242.07225	21.0
243.15527	14.0
245.11813	18.0
246.14398	18.0
247.17279	26.0
250.98137	22.0
251.17319	23.0
254.20792	32.0
255.00375	32.0
255.17278	20.0
256.91345	12.0
258.05576	28.0
259.17422	14.0
263.1329	26.0
266.98444	31.0
267.19357	22.0
269.06512	13.0
277.21558	23.0
280.21515	29.0
281.22882	70.0
282.88092	12.0
283.02655	18.0
284.41415	14.0
284.51584	26.0
288.20676	20.0
293.16782	11.0
296.25034	24.0
299.20032	28.0
304.00223	24.0
305.22626	29.0
313.25967	21.0
315.047	22.0
317.08978	19.0
321.14053	29.0
323.23749	124.0
324.23615	21.0
325.23871	18.0
327.72403	15.0
328.94193	19.0
330.21652	19.0
331.2171	57.0
334.52017	25.0
337.2063	35.0
339.45709	11.0
341.09009	31.0
341.24963	1271.0
341.78372	16.0
341.9696	16.0
342.2515	198.0
343.25308	103.0
344.23947	12.0
355.01843	25.0
357.16476	43.0
357.20154	18.0
358.22836	17.0
358.29391	21.0
359.17801	61.0
359.25589	386.0
360.0051	12.0
360.22516	16.0
360.26492	137.0
361.20676	14.0
361.29199	17.0
362.25623	34.0
406.90448	17.0
469.25	19.0
844.07007	21.0
884.78192	21.0
1398.11536	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AP
PEPMASS=359.258639
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0206; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AP
SCANS=2177
ADDUCT=[M+H]+
EXACTMASS=358.251338940491
FORMULA=N/A
SPLASH=splash10-0006-1759000000-947769b0d51b42405581
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.36044	3274.4
77.36418	2626.9
80.57006	2038.4
81.07059	4383.8
81.18927	2832.0
83.08616	3906.2
93.07044	7192.2
95.08624	4505.6
102.98658	2429.0
105.07046	7978.5
107.08611	8636.1
109.10139	2849.6
117.62428	2271.3
119.08576	8900.1
121.10174	5337.1
123.11727	2831.4
131.08559	3557.0
133.10132	4795.6
135.11696	5298.8
143.08592	2963.1
145.10149	11004.1
147.11728	7298.4
149.1328	5381.8
153.2236	2382.6
157.10156	7670.6
159.11658	12884.3
161.1321	6324.1
165.95746	2465.6
169.1019	4709.9
171.11697	21761.2
173.13289	6770.0
179.10768	3098.5
183.11656	2947.5
185.13319	7563.5
187.14873	6076.8
195.11787	3729.4
197.13283	6835.4
199.14819	17745.9
211.14725	2806.4
213.12767	21352.4
213.16354	14530.3
220.04156	2564.8
225.16243	2481.8
227.1433	2757.4
227.1794	6206.9
231.13776	14709.4
233.15515	4002.2
239.18057	4292.7
241.15987	2791.0
245.15399	4096.3
247.17088	4072.7
253.19385	2670.6
254.20375	5947.6
256.13058	2575.4
259.16949	7151.1
273.18387	3650.7
279.2117	10210.4
281.22537	17754.3
295.23999	4910.6
299.1998	4136.3
305.22577	8599.3
309.43567	4077.9
309.46698	3349.3
323.23779	27771.2
341.24765	174227.5
359.25705	19097.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AQ
PEPMASS=359.258625
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0206; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AQ
SCANS=2178
ADDUCT=[M+H]+
EXACTMASS=358.251325335658
FORMULA=N/A
SPLASH=splash10-0006-1639000000-30c12e1c0aa41999da79
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.90703	2537.5
81.07044	2254.7
83.72084	2103.7
93.0707	3687.5
95.08608	8823.8
105.06992	5347.0
107.08591	6188.4
109.10143	4322.0
133.10139	4524.6
135.11678	2510.2
137.09682	2249.3
143.08685	2557.8
145.10112	4602.5
147.11716	8905.0
157.10175	3746.6
157.86555	2254.7
159.11711	12818.3
161.13287	5460.1
163.91451	2217.2
169.10092	3157.0
171.11713	13564.1
173.13275	4908.7
175.14911	3103.1
185.13219	5285.8
187.14862	2698.9
196.66866	2669.8
197.13281	2514.6
199.14822	9586.4
211.14842	4032.3
213.12773	13383.8
213.16377	9635.7
231.13776	8494.2
233.15564	4609.4
247.16605	2952.3
254.20322	4405.9
259.16934	4672.1
279.21014	6747.2
281.2272	14175.8
305.22586	8045.2
323.23749	21929.3
335.91284	2681.3
341.2478	124733.4
359.26212	12746.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AR
PEPMASS=359.258696
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0205; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AR
SCANS=2179
ADDUCT=[M+H]+
EXACTMASS=358.25139646762403
FORMULA=N/A
SPLASH=splash10-053r-2963000000-ac29b4a87a7e37c04256
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.38019	955.7
55.05505	5978.7
57.03435	1476.1
57.07057	1143.5
58.06583	1894.1
67.05452	8944.3
69.03412	1936.0
69.07013	12206.7
69.08524	1079.3
70.06255	2019.7
70.06541	10431.6
71.04957	1204.1
71.08624	2321.8
72.08087	9314.1
75.02693	2080.9
78.81291	1082.6
79.05429	10216.2
81.03411	1340.7
81.06997	26946.2
82.06528	1097.2
82.07368	1878.2
83.04989	1627.1
83.0856	9577.2
84.04513	1384.3
84.07712	1281.5
84.08072	9153.7
85.02887	1490.2
85.06554	7901.5
86.09645	40616.4
87.10034	1427.8
88.03989	1594.3
91.05415	13137.7
93.06989	22635.2
95.04954	2679.4
95.08546	30482.2
96.08951	1453.7
97.06569	7786.7
97.10157	3814.9
99.08133	5178.1
105.07005	15037.8
106.07479	1263.6
107.04989	5735.4
107.08548	36868.6
108.08175	1658.7
108.08955	2502.8
109.05951	1227.2
109.066	7978.9
109.10113	21846.4
110.06139	1297.9
110.07214	1130.6
111.04474	1515.8
111.08138	2734.9
112.07642	2154.8
113.05999	1460.6
115.07639	1468.2
116.07139	1775.4
117.07126	6306.8
118.08735	1576.0
118.62621	1444.7
119.08565	23071.6
120.08204	6686.9
120.09003	2135.6
121.06561	2721.0
121.10119	18893.6
123.04514	1550.8
123.08183	8252.1
123.11676	8448.6
124.0759	21711.9
125.06065	1851.7
125.08506	6531.5
125.09749	4997.7
126.02203	21347.6
126.0917	9653.1
127.07702	1856.5
127.11339	1532.2
128.07195	1365.9
129.07133	1646.5
129.10326	1194.9
131.08565	12895.7
132.01292	5857.9
132.09027	1104.6
132.09418	993.4
132.10364	7143.4
133.06604	4937.8
133.10127	23355.6
134.09741	2814.6
135.08203	7362.3
135.11702	15620.7
136.07671	2124.2
137.05966	8347.4
137.0975	7240.6
137.13364	2384.3
138.09232	1782.2
139.07631	4534.7
139.11316	1468.1
140.07269	1259.1
141.07195	1474.3
141.0932	1721.9
143.08752	6394.5
145.10139	18339.1
147.05701	2921.3
147.08237	5634.2
147.11703	25880.7
148.07697	2678.7
148.12167	2075.3
149.06146	1852.9
149.0981	6002.9
149.1344	7321.4
151.07748	4746.9
151.11382	5474.8
153.09331	6398.5
155.08765	5457.7
156.14017	2191.8
157.08943	2672.0
157.103	9708.5
159.08174	2639.9
159.11887	21681.4
160.12186	2451.2
161.0862	1150.0
161.09811	7684.2
161.13261	17536.5
162.13899	1714.2
163.07658	4583.1
163.1138	7560.5
163.14853	3273.6
164.07137	1731.0
165.09299	2312.5
165.12936	2700.8
166.08618	32597.7
167.07179	2218.8
167.09024	1723.4
167.10829	2810.2
168.10297	2079.4
169.10324	4431.8
171.08179	1791.9
171.11684	20656.7
172.12218	1612.7
173.09831	6952.3
173.13261	18703.4
174.0937	8224.0
174.13748	2215.8
175.09871	2341.4
175.11447	5700.7
175.15047	6889.6
176.10844	2169.8
177.09335	2203.2
177.12985	7753.3
179.10837	2070.1
180.10431	6805.9
181.10254	1952.7
183.11862	2401.5
184.11833	11835.3
184.13402	3165.4
185.09924	1172.6
185.11819	2271.3
185.13232	15409.6
186.13805	1480.4
187.1144	2349.4
187.14847	11994.7
188.15411	1402.4
189.09396	1775.3
189.11449	1846.9
189.1295	1737.9
189.16402	8874.5
191.10927	5433.5
192.10182	13451.0
193.10777	2418.2
193.12262	12441.6
194.12778	1262.1
195.1198	2598.9
195.14005	1410.2
197.13234	10288.1
198.13828	1615.5
199.1142	1232.7
199.14848	12187.9
199.99174	2036.4
201.09418	3659.2
201.16679	2912.4
202.0325	1331.6
202.18456	1452.0
203.10927	1637.9
203.14502	2847.0
205.10336	1371.9
205.1234	1591.7
205.1628	1436.0
206.11992	5124.1
207.1033	2598.9
207.14125	5237.9
207.17723	1397.2
209.0997	1403.1
209.13557	4999.4
209.15585	1851.9
211.11569	1675.7
211.1508	6071.3
213.13057	5488.2
213.16408	13786.0
214.16978	2321.4
215.14359	8812.1
215.18272	1511.1
217.08748	1445.1
217.12349	1791.1
217.16199	6782.6
218.08316	1369.3
218.11847	2143.4
219.14145	1920.1
221.15552	2112.4
223.11305	1642.8
223.15144	1307.6
225.16579	1909.6
227.14685	4599.6
227.17975	2235.4
228.02733	2858.1
228.04771	58093.4
229.16113	7588.2
230.12077	54480.0
231.1235	2968.8
231.14212	2247.8
231.1776	6068.3
233.08391	1384.2
233.15338	15504.6
234.11227	122598.4
234.15407	6858.6
235.11909	21875.6
235.17169	2848.6
236.09488	2846.6
236.12822	39870.7
236.16821	5985.2
237.16557	2393.6
241.09048	1522.8
241.12624	1229.8
241.19823	1542.8
243.15178	4724.2
244.14035	13045.8
245.15636	5611.9
246.15779	1374.6
247.16869	19673.2
248.17534	2727.6
253.19907	2532.9
254.20187	1426.5
255.21198	1991.9
259.17297	5010.6
261.18741	2328.2
263.18265	1523.6
265.15964	1537.4
269.15826	2004.6
269.1925	2172.6
271.17236	1877.1
273.16229	2590.2
274.05273	15611.0
277.18228	1730.8
279.21448	2075.8
281.19934	1576.5
281.23056	7687.2
287.2034	1603.5
289.18414	5736.3
297.15027	3686.9
297.18887	2385.8
299.20102	9907.5
300.2041	2195.9
301.1539	14133.0
305.22916	4873.1
307.19217	4512.3
315.16272	2856.5
315.1987	2287.0
323.19055	1936.4
323.20258	2122.2
323.23605	12276.5
324.21643	2006.1
324.24985	1367.4
325.18335	1574.8
341.24713	59785.3
342.17715	2107.9
342.25427	16680.1
343.07947	1809.8
343.15518	8465.8
343.19727	2623.0
358.28958	5634.2
358.33075	78037.0
359.1926	4890.1
359.26074	31873.1
359.33389	33286.8
360.19269	7105.6
360.22717	2432.4
360.26556	5535.2
360.30286	3460.1
360.34146	3000.7
361.09097	2092.7
361.1683	7221.1
361.20422	16546.2
361.24719	1724.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AS
PEPMASS=359.258696
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0205; sirius atomic difference: -6C, -4H, 4N, -1O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AS
SCANS=2180
ADDUCT=[M+H]+
EXACTMASS=358.25139614
FORMULA=N/A
SPLASH=splash10-0006-0349000000-5ee001cae6b0c4d4dff3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.07384	18.0
105.0705	24.0
106.80086	18.0
109.10304	30.0
117.07474	25.0
119.08213	26.0
131.08229	22.0
133.10533	23.0
135.10785	24.0
145.09818	20.0
147.11247	33.0
147.54601	47.0
149.12569	28.0
153.09343	27.0
158.10974	17.0
159.1217	83.0
161.13524	59.0
161.29723	32.0
163.07629	21.0
169.10272	15.0
171.07875	29.0
171.11781	37.0
174.13551	17.0
183.11946	18.0
187.14842	25.0
194.11125	32.0
196.98225	26.0
198.1402	24.0
199.15285	26.0
204.18805	20.0
207.13489	27.0
212.15515	12.0
213.16461	45.0
214.16364	20.0
220.13878	23.0
222.38057	41.0
225.15903	27.0
227.07341	14.0
227.17044	13.0
231.14285	18.0
233.16098	56.0
234.16478	20.0
235.14204	21.0
239.17638	38.0
245.16164	28.0
247.15897	19.0
251.11462	35.0
254.20235	91.0
259.17493	21.0
259.2106	17.0
261.65189	31.0
263.99655	19.0
265.07614	24.0
267.20068	27.0
269.01093	16.0
269.09769	27.0
271.15106	66.0
278.64978	52.0
279.21786	18.0
281.22903	57.0
285.00934	23.0
295.23819	12.0
295.34161	27.0
295.50482	14.0
295.99286	14.0
296.08444	24.0
305.23386	28.0
307.59137	26.0
310.04529	15.0
312.92822	33.0
314.10886	26.0
315.17123	25.0
315.94711	28.0
319.2518	16.0
321.17203	21.0
323.1806	13.0
323.23291	37.0
324.11002	19.0
330.18979	16.0
331.60861	36.0
335.07437	19.0
337.79276	12.0
340.17938	37.0
340.36331	19.0
341.1777	25.0
341.24796	488.0
341.8374	17.0
342.06488	12.0
342.19031	35.0
342.259	132.0
343.26053	52.0
345.2175	12.0
345.37479	16.0
347.71442	26.0
355.26663	18.0
357.21127	44.0
357.25229	20.0
358.18002	20.0
358.21439	33.0
359.14441	17.0
359.21094	47.0
359.26312	181.0
360.1774	20.0
360.26862	140.0
361.22894	17.0
361.26727	22.0
362.25922	25.0
373.10114	17.0
378.25449	24.0
397.18195	28.0
416.21521	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AT
PEPMASS=359.258796
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0204; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AT
SCANS=2181
ADDUCT=[M+H]+
EXACTMASS=358.251496328245
FORMULA=N/A
SPLASH=splash10-0a4l-2967000000-21f376cc3e2baff706ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.05224	1.0
55.05332	1.0
57.06901	1.0
67.05569	1.0
69.06694	1.0
71.08527	4.0
79.05195	1.0
80.0472	3.0
81.07029	7.0
83.08445	4.0
85.03603	1.0
91.05233	4.0
93.06893	8.0
95.08282	5.0
97.09879	3.0
103.04977	1.0
105.06985	4.0
107.08324	5.0
109.10098	8.0
111.04079	1.0
111.078	1.0
115.07166	1.0
117.06667	1.0
119.08344	4.0
121.10189	5.0
123.08088	1.0
123.11536	1.0
129.06595	3.0
131.08609	11.0
133.09909	5.0
135.11266	3.0
137.96466	1.0
143.0882	5.0
145.1008	7.0
147.11375	5.0
149.13194	3.0
153.08722	1.0
155.08075	1.0
157.09604	1.0
159.1172	8.0
161.0957	1.0
161.12976	5.0
166.12001	1.0
167.08081	1.0
167.10637	3.0
169.1044	3.0
171.11613	11.0
173.1342	4.0
177.08926	3.0
179.10432	1.0
183.11133	1.0
184.12192	1.0
185.13145	3.0
185.14297	1.0
187.1472	5.0
189.1622	1.0
195.11604	3.0
197.13174	4.0
198.14247	1.0
199.14981	9.0
201.16415	1.0
209.11444	1.0
209.13078	1.0
211.14558	4.0
213.1288	8.0
213.16386	8.0
219.14244	1.0
221.12918	1.0
221.15648	1.0
223.14809	1.0
225.16133	4.0
227.14742	1.0
227.17509	3.0
229.1572	3.0
231.14146	12.0
231.17154	3.0
233.1494	3.0
239.1794	4.0
241.15605	4.0
245.15144	5.0
247.17256	4.0
249.15961	1.0
251.17923	3.0
253.19353	1.0
254.20145	3.0
255.21587	3.0
259.1687	4.0
266.20129	1.0
267.26938	1.0
271.16989	1.0
277.20648	1.0
279.20905	5.0
279.22321	3.0
281.23306	7.0
295.24155	1.0
298.20505	1.0
299.14487	3.0
301.19809	7.0
305.22437	5.0
313.16467	1.0
323.17181	1.0
323.24039	7.0
341.21436	3.0
341.24829	50.0
341.30569	4.0
343.77087	1.0
359.14444	1.0
359.20868	29.0
359.25955	14.0
359.29166	1.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AU
PEPMASS=359.258747
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0205; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AU
SCANS=2182
ADDUCT=[M+H]+
EXACTMASS=358.25144665
FORMULA=N/A
SPLASH=splash10-0a4l-0339000000-cab239e8d8076dc22efd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03536	28.0
81.06701	24.0
83.08776	40.0
86.06976	28.0
86.09737	29.0
95.08443	22.0
107.08572	21.0
117.06828	13.0
119.08265	29.0
121.09353	31.0
126.09755	31.0
128.05812	29.0
133.10013	23.0
135.12086	43.0
145.10133	73.0
147.11775	22.0
157.10011	39.0
158.1042	34.0
159.11775	31.0
161.13632	28.0
163.10646	15.0
173.13686	54.0
175.14484	24.0
179.05737	30.0
180.07076	28.0
187.14381	27.0
187.35715	13.0
193.12148	22.0
195.14511	36.0
201.12155	21.0
203.06271	22.0
209.12706	22.0
213.17337	35.0
217.11618	22.0
217.18359	22.0
219.06493	34.0
221.13435	30.0
221.1931	23.0
222.11235	38.0
224.10362	28.0
237.15652	24.0
239.22092	27.0
243.20187	21.0
249.17395	38.0
251.18277	49.0
253.20834	39.0
253.49953	11.0
256.12451	57.0
258.13449	20.0
261.18115	33.0
267.19254	32.0
269.1908	39.0
271.2009	32.0
281.22852	39.0
285.20114	28.0
300.19421	23.0
305.20874	21.0
305.23459	29.0
311.15814	23.0
313.0441	22.0
313.25198	43.0
319.1492	32.0
322.27148	38.0
323.19095	19.0
323.23596	77.0
323.39447	19.0
324.23508	38.0
325.25375	27.0
327.23419	29.0
329.24774	22.0
332.25366	22.0
339.29977	21.0
340.16968	26.0
341.18695	15.0
341.24606	256.0
341.28412	51.0
342.2117	25.0
343.2684	78.0
344.22937	22.0
350.13428	18.0
350.71808	28.0
353.21777	12.0
357.19208	19.0
357.23749	63.0
357.2811	105.0
358.10294	26.0
358.18167	21.0
358.26398	28.0
358.29932	17.0
358.43893	13.0
359.20172	31.0
359.25482	226.0
360.10443	18.0
360.16199	12.0
360.25662	27.0
362.20096	18.0
362.22696	33.0
362.26968	18.0
362.29672	28.0
363.24841	24.0
365.19595	16.0
367.17862	22.0
370.54413	31.0
402.10822	25.0
406.17682	26.0
585.42358	29.0
614.27393	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AV
PEPMASS=359.258802
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0204; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AV
SCANS=2183
ADDUCT=[M+H]+
EXACTMASS=358.251501807428
FORMULA=N/A
SPLASH=splash10-0006-1749000000-3f1e99dc5353747ff702
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.49448	2128.7
81.07047	4075.5
91.05451	2050.7
91.9259	2365.3
93.07075	6361.7
95.08624	6039.1
99.94688	2202.0
103.65773	2265.8
105.07032	4025.6
107.08607	5817.4
109.10168	5740.1
111.29279	2229.0
116.92547	2502.5
119.08601	6329.0
121.10172	4804.6
131.08614	2790.0
133.10176	7553.7
135.11768	5374.3
140.80968	2313.4
143.08554	3622.4
145.10168	9078.2
147.11711	5584.7
157.10182	2991.2
159.1172	10363.6
160.96118	2453.1
161.13278	9296.9
169.10124	5665.1
171.11685	16701.2
173.13332	6360.9
175.11194	2709.5
179.10742	2764.2
185.13301	10653.3
187.14908	3122.2
195.11731	4259.3
197.13354	3251.4
199.14859	14463.2
213.12814	15438.3
213.16382	18455.1
217.86577	2761.9
227.17987	4700.7
231.13864	13220.5
233.15359	4074.1
241.15973	2561.6
245.15396	4221.1
247.17078	2981.8
254.20378	2827.2
259.16937	6522.7
279.21207	6803.2
281.22763	15510.3
305.22543	9571.0
323.2366	26393.3
341.24811	142379.8
359.2587	11695.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AW
PEPMASS=359.2588
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0204; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AW
SCANS=2184
ADDUCT=[M+H]+
EXACTMASS=358.251500465586
FORMULA=N/A
SPLASH=splash10-0006-1659000000-96fc1b1d1c22a699febc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.23427	2023.0
77.32691	2665.9
79.05501	3211.2
81.07059	3894.1
87.86032	2059.8
91.05489	2895.1
93.07046	5537.2
95.086	7779.7
97.70523	2245.0
100.95937	2422.6
105.07014	6818.5
107.08567	5209.1
109.10167	4688.7
115.92412	2468.4
119.08569	4525.6
121.10146	5317.0
131.08571	2694.0
133.10149	5678.1
135.1172	4357.3
143.08595	2894.0
145.10132	8630.5
147.11708	7771.2
150.40463	2575.5
151.87071	2073.3
157.10165	4582.2
159.1172	11057.6
161.13281	5508.5
169.10138	5997.9
171.11674	20363.3
173.13239	8034.6
175.14862	3614.5
175.52509	2905.3
179.10777	2523.6
185.13257	8537.2
187.14827	4057.1
195.11797	3143.7
197.13274	5901.5
199.14825	14165.0
201.16379	2653.1
213.12793	21729.6
213.16379	15564.6
215.14116	2536.6
227.17963	3816.2
231.13876	12503.5
233.15338	3341.9
239.17889	3396.3
241.15923	3604.6
245.153	3328.1
246.54839	2733.6
247.16959	3468.7
254.20271	5513.6
259.16992	5539.7
279.21109	12316.8
281.22644	20701.8
305.22549	10357.2
309.30258	3402.6
309.33423	3676.5
323.23685	29347.7
341.24783	157644.7
359.26172	14456.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AX
PEPMASS=359.258852
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0203; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AX
SCANS=2185
ADDUCT=[M+H]+
EXACTMASS=358.251551905641
FORMULA=N/A
SPLASH=splash10-0a4i-0519000000-bff1450fd324bd908df4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07063	2941.4
90.97682	2666.8
93.07068	5655.5
95.08662	5852.3
105.07043	9812.5
107.08573	5582.8
109.10188	6372.7
119.08577	8253.0
121.10161	9073.6
121.78265	2292.0
131.08606	4369.9
133.10167	9063.8
135.11693	7140.3
137.06003	10300.1
142.431	2478.8
145.10139	6934.9
147.11736	11345.0
149.13312	2429.5
157.10109	3384.5
159.11714	21377.9
161.13281	14443.4
163.14827	2790.9
173.13268	9312.3
175.14876	5150.8
179.10796	2756.9
181.12231	2804.0
185.13298	7229.8
187.14835	4326.3
193.12245	3815.7
199.14868	9496.4
203.21947	2997.0
213.16341	6568.6
227.14345	2655.4
233.15334	3446.4
241.19502	3263.0
245.15253	3594.6
254.20297	3394.6
255.20935	3193.3
272.84955	2637.2
281.22665	13955.7
295.24307	2912.0
299.20303	2736.3
299.23712	2966.7
305.2272	9538.8
309.55844	3436.0
323.23682	17518.0
329.2453	3737.8
341.24771	78784.0
359.18741	4277.7
359.25888	19106.8
359.37155	150859.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AY
PEPMASS=359.258802
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0204; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AY
SCANS=2186
ADDUCT=[M+H]+
EXACTMASS=358.2515024
FORMULA=N/A
SPLASH=splash10-052f-0769000000-c22fd273e11372bf3178
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05305	14.0
81.07001	94.0
84.07967	30.0
89.04183	25.0
91.02763	11.0
93.07111	119.0
94.06774	30.0
95.08656	68.0
97.06808	65.0
99.08166	16.0
100.04924	34.0
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533.31573	30.0
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539.34637	24.0
556.33997	21.0
564.32751	20.0
567.22906	17.0
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576.32721	19.0
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597.24066	11.0
639.41339	12.0
1110.28259	30.0
1606.32104	39.0
1935.15686	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003AZ
PEPMASS=359.258918
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0203; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003AZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003AZ
SCANS=2187
ADDUCT=[M+H]+
EXACTMASS=358.251617874337
FORMULA=N/A
SPLASH=splash10-0006-1559000000-259c9d4c0c2195ae25e9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07052	4789.2
93.07052	4328.1
95.0862	5240.7
95.40101	2490.5
95.44339	2088.4
97.89531	2089.6
98.19197	2350.0
100.10268	2019.2
104.75976	2022.1
105.07036	4297.3
107.08588	8010.2
119.08549	5645.8
119.78714	2413.4
121.10152	3413.6
131.08626	2243.5
133.10143	5290.2
135.11751	4889.2
145.10168	6261.9
147.11641	4738.5
159.11688	13075.9
161.13315	3955.6
169.1017	3834.0
171.11658	17729.5
173.13277	8523.6
185.13255	5546.7
187.14748	2337.5
195.11751	3175.7
199.14822	12999.8
211.90495	2738.3
213.12752	14329.5
213.16336	14015.2
220.33919	2379.2
223.14882	3813.0
227.14217	3054.4
227.17941	3531.2
231.13797	12801.8
233.15453	6757.6
241.16031	2926.6
245.15161	3066.2
247.16861	2309.7
254.20323	5649.4
259.16949	7044.7
279.21155	8234.1
281.22638	19153.4
299.20016	3908.1
305.22662	10042.0
323.23697	21543.7
341.24799	140600.2
359.25891	14402.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003B0
PEPMASS=359.258958
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0202; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003B0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003B0
SCANS=2188
ADDUCT=[M+H]+
EXACTMASS=358.25165789
FORMULA=N/A
SPLASH=splash10-0006-0349000000-ae7eb6fb12cfa14701a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08598	69.0
85.36243	48.0
93.06791	29.0
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102.53748	16.0
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121.09295	20.0
129.06871	17.0
130.08041	24.0
131.0843	21.0
133.09995	52.0
135.11798	25.0
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143.08455	28.0
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145.06049	20.0
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149.12793	14.0
157.09001	36.0
159.11584	27.0
160.12308	45.0
161.12859	54.0
162.36087	15.0
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168.68095	34.0
169.10001	28.0
171.11668	26.0
174.13283	18.0
175.1483	23.0
177.12189	12.0
181.09732	22.0
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186.13892	48.0
187.14795	18.0
193.03514	24.0
193.12881	54.0
194.13304	29.0
197.13698	33.0
197.74791	34.0
198.13533	19.0
199.14674	94.0
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212.15132	29.0
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213.16438	83.0
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233.15631	53.0
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248.17574	23.0
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253.1669	23.0
253.19206	28.0
254.20891	66.0
255.21161	78.0
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262.10544	16.0
269.01715	35.0
269.44775	27.0
270.14542	13.0
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273.18604	24.0
274.02844	19.0
275.97723	25.0
276.92484	18.0
277.19788	18.0
278.15204	25.0
279.21039	50.0
281.22687	87.0
282.14905	22.0
282.23221	21.0
283.22726	18.0
284.99292	33.0
303.10287	24.0
305.22525	38.0
305.49945	33.0
307.14407	17.0
312.00751	32.0
313.23901	12.0
314.66095	35.0
316.17526	21.0
317.66483	27.0
321.58545	27.0
323.1871	18.0
323.24069	90.0
324.24213	40.0
325.24261	19.0
333.16745	25.0
336.84378	23.0
341.05652	30.0
341.24713	1494.0
341.58328	15.0
342.2482	361.0
349.19934	35.0
358.1004	20.0
359.25925	616.0
359.44388	12.0
360.19705	26.0
360.26096	134.0
361.25943	43.0
407.05844	18.0
530.89978	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003B1
PEPMASS=359.259025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0202; sirius atomic difference: -6C, -4H, 4N, -1O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003B1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003B1
SCANS=2189
ADDUCT=[M+H]+
EXACTMASS=358.25172468
FORMULA=N/A
SPLASH=splash10-052f-0659000000-9100c8a3d200abbf6a08
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05096	22.0
81.07018	21.0
83.0523	40.0
95.05065	25.0
95.07767	31.0
103.26303	38.0
109.06274	22.0
109.10328	41.0
111.08089	22.0
113.05849	12.0
119.08679	125.0
121.06842	16.0
123.08244	24.0
124.07302	11.0
126.04913	24.0
127.07216	32.0
128.06876	48.0
129.07051	20.0
129.1445	20.0
130.06284	30.0
131.07231	28.0
131.09044	21.0
133.05244	37.0
133.10587	25.0
135.08855	21.0
135.11613	18.0
143.75131	22.0
145.10017	97.0
147.08818	50.0
147.11435	80.0
149.13147	19.0
152.06212	16.0
153.06665	32.0
154.03403	24.0
157.06024	18.0
157.09862	91.0
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159.1163	211.0
160.1015	42.0
160.38612	28.0
161.13271	88.0
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162.5636	52.0
167.06534	21.0
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168.0329	29.0
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171.11717	152.0
171.5881	21.0
172.12282	25.0
173.09764	17.0
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175.11127	24.0
175.14447	25.0
177.13353	40.0
177.164	21.0
181.09937	19.0
181.12755	47.0
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182.14156	29.0
184.04224	24.0
184.11613	52.0
187.11018	46.0
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189.12141	28.0
190.05171	30.0
191.1474	25.0
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193.09077	32.0
195.05981	18.0
195.13742	35.0
196.11615	27.0
199.14799	95.0
199.1826	19.0
201.05565	20.0
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203.14108	13.0
207.11311	16.0
207.13547	60.0
209.0946	24.0
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211.12923	28.0
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213.12294	51.0
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213.46574	18.0
214.1216	19.0
214.16753	51.0
214.21635	18.0
215.14839	15.0
217.15572	19.0
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221.09425	32.0
221.15021	41.0
225.15045	26.0
226.16742	47.0
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227.17456	11.0
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231.20815	17.0
233.11913	19.0
233.16296	49.0
235.12418	26.0
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236.5928	41.0
238.12405	15.0
238.18466	13.0
239.1813	51.0
243.13705	24.0
244.24896	20.0
246.0894	21.0
246.11713	18.0
246.15152	16.0
247.1969	19.0
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249.1817	18.0
251.13301	24.0
252.19072	20.0
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255.10413	31.0
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256.46487	20.0
257.65488	28.0
258.15042	18.0
258.56628	38.0
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259.17053	118.0
259.21466	15.0
260.13538	34.0
261.18182	14.0
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263.17004	27.0
265.13208	22.0
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272.08972	17.0
274.18045	18.0
275.20483	36.0
277.21759	64.0
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280.07269	20.0
280.12219	24.0
281.07028	11.0
281.22946	78.0
281.7421	11.0
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297.22098	48.0
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307.63895	33.0
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310.13214	18.0
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313.2211	60.0
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320.65994	27.0
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323.24252	172.0
324.09015	22.0
324.24634	21.0
325.16644	12.0
325.28607	19.0
327.15125	16.0
327.1788	45.0
327.21844	71.0
329.01251	17.0
331.26495	24.0
333.05038	11.0
333.70703	25.0
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336.52759	26.0
338.17072	31.0
338.44266	21.0
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338.94247	15.0
339.09451	21.0
339.2179	23.0
339.27151	12.0
340.19345	26.0
340.24103	28.0
340.62067	15.0
341.01862	27.0
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341.2063	55.0
341.24704	808.0
342.18335	32.0
342.24844	174.0
343.26245	43.0
343.71552	25.0
344.18143	36.0
344.21579	35.0
345.21265	21.0
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348.26974	30.0
353.21518	21.0
354.18979	22.0
356.7261	13.0
357.13226	24.0
357.17416	24.0
357.22571	53.0
357.27985	45.0
357.55515	17.0
357.73697	18.0
358.1424	26.0
358.17743	42.0
358.27313	24.0
358.4856	27.0
358.70874	18.0
359.1391	45.0
359.18002	42.0
359.25925	383.0
359.69016	37.0
359.72955	25.0
360.10107	25.0
360.16043	25.0
360.2178	41.0
360.25745	88.0
360.64215	21.0
361.08612	17.0
361.16232	36.0
361.26495	32.0
362.1676	22.0
362.23209	39.0
362.38828	22.0
363.11478	16.0
365.38647	15.0
369.08826	16.0
378.58829	11.0
383.15982	22.0
404.22266	11.0
417.09869	16.0
449.24966	23.0
473.28964	16.0
478.63815	19.0
485.40244	22.0
499.28156	13.0
502.86942	31.0
516.21661	16.0
553.336	16.0
570.35083	19.0
648.3092	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003B2
PEPMASS=359.259007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0202; sirius atomic difference: -4C, -1O, 1Si; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003B2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003B2
SCANS=2190
ADDUCT=[M+H]+
EXACTMASS=358.25170723
FORMULA=N/A
SPLASH=splash10-0a4i-0559000000-46f0583ab5436923b733
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.06523	19.0
87.42635	21.0
93.06507	20.0
95.08427	23.0
105.0696	30.0
111.07893	15.0
112.06252	25.0
119.08482	77.0
121.10325	81.0
122.07272	25.0
122.10587	19.0
129.0713	28.0
130.06699	23.0
131.08672	46.0
132.0907	33.0
133.10141	23.0
135.11334	15.0
137.09949	24.0
142.0741	24.0
142.09544	19.0
143.08104	22.0
145.1041	24.0
147.12085	118.0
149.13034	35.0
150.06035	21.0
150.10597	34.0
151.10873	20.0
153.08893	39.0
157.10294	74.0
158.05806	19.0
159.11562	96.0
160.11993	23.0
160.34627	13.0
161.10437	24.0
161.1367	48.0
162.13934	23.0
163.07556	25.0
163.11653	25.0
166.0896	20.0
167.1104	52.0
170.10991	13.0
172.12183	21.0
173.09607	17.0
173.13048	40.0
175.15096	24.0
178.16776	21.0
179.10788	47.0
180.11099	35.0
180.83441	20.0
181.11002	39.0
181.22644	25.0
183.11836	39.0
184.1282	15.0
184.2075	22.0
185.09918	21.0
185.13589	60.0
186.1366	48.0
187.14328	44.0
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189.21201	24.0
192.18155	18.0
194.11327	38.0
197.13358	25.0
199.08156	17.0
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199.1496	116.0
201.13045	23.0
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202.21561	70.0
203.17798	20.0
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208.1326	16.0
210.89342	20.0
211.15254	52.0
212.14113	22.0
213.16692	49.0
217.12721	24.0
218.10449	24.0
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223.15225	89.0
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225.17162	45.0
226.09396	25.0
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227.14755	12.0
227.17757	15.0
229.16272	35.0
231.10403	22.0
231.14856	26.0
233.15271	43.0
234.2252	23.0
237.17125	21.0
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242.21393	29.0
243.14117	21.0
243.17281	20.0
245.15862	25.0
245.96851	11.0
247.18814	32.0
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251.18138	17.0
252.18282	23.0
253.19417	26.0
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257.65421	20.0
261.1304	24.0
263.21988	20.0
267.64752	41.0
271.16281	38.0
272.17499	23.0
273.13943	36.0
273.19308	28.0
275.13348	24.0
275.18213	25.0
277.21399	24.0
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280.07336	31.0
281.10559	17.0
281.16159	38.0
281.2244	106.0
283.14685	18.0
283.99658	23.0
285.1842	32.0
287.21469	26.0
288.20502	17.0
290.21173	14.0
291.18457	21.0
294.18463	13.0
295.13	24.0
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297.12885	20.0
297.17041	37.0
297.22308	19.0
299.12402	20.0
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300.24667	25.0
301.21112	25.0
305.22763	61.0
310.13422	12.0
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313.24536	19.0
314.66504	25.0
316.23767	18.0
318.15164	14.0
320.96112	18.0
321.21927	21.0
323.21234	26.0
323.24078	65.0
324.23383	27.0
325.25644	29.0
326.60327	21.0
328.08884	42.0
329.16925	20.0
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339.23495	25.0
339.2905	18.0
340.16367	34.0
340.22739	14.0
340.25748	25.0
340.29352	38.0
341.25076	371.0
342.25534	80.0
352.18488	25.0
354.10645	16.0
357.15228	41.0
357.16803	49.0
357.24185	54.0
357.27533	27.0
358.18451	89.0
358.24988	11.0
358.30246	28.0
358.37061	1191.0
359.17603	19.0
359.22827	44.0
359.25885	137.0
359.37222	190.0
359.43381	25.0
359.67032	44.0
360.26013	92.0
360.38049	32.0
361.2019	33.0
361.23047	56.0
362.08466	28.0
362.22079	19.0
362.57999	13.0
363.18552	19.0
363.23828	19.0
363.89218	22.0
375.14828	19.0
385.00763	13.0
391.14667	15.0
397.19754	33.0
417.14417	20.0
423.24506	18.0
433.13138	30.0
441.76779	33.0
617.35333	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003B3
PEPMASS=359.259061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0201; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00005465197, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003B3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003B3
SCANS=2191
ADDUCT=[M+H]+
EXACTMASS=358.25176125
FORMULA=N/A
SPLASH=splash10-0007-0942000000-39f31e6433f1a62c6d74
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05437	178.0
81.07061	178.0
91.05466	78.0
93.06712	89.0
95.08631	177.0
105.06929	171.0
107.08623	325.0
108.08918	76.0
109.1013	168.0
115.96411	76.0
117.07033	235.0
119.08683	491.0
121.10144	271.0
131.0865	208.0
133.10248	448.0
135.11638	121.0
139.01118	90.0
143.08524	242.0
145.10139	697.0
146.10536	127.0
147.11758	447.0
148.11322	104.0
149.13322	224.0
155.08656	101.0
156.09392	99.0
157.09912	204.0
158.11154	90.0
159.11795	643.0
160.12344	164.0
161.13239	403.0
163.14925	141.0
169.10254	302.0
170.10966	106.0
171.11731	1018.0
172.11948	340.0
173.13397	425.0
175.1474	175.0
177.09265	130.0
181.10217	77.0
181.12473	127.0
185.13518	456.0
187.14951	153.0
191.11046	95.0
193.11769	114.0
195.11131	80.0
197.13292	235.0
199.14735	585.0
201.16298	164.0
211.1494	225.0
213.12733	320.0
213.16313	720.0
214.12878	125.0
214.17065	243.0
215.17783	132.0
225.16057	81.0
227.17905	388.0
231.1398	452.0
233.1512	143.0
239.17905	272.0
240.1805	156.0
241.1631	156.0
241.1994	84.0
245.15352	121.0
246.16074	90.0
247.16962	211.0
254.20549	346.0
255.20648	107.0
259.16922	284.0
261.18851	90.0
271.17932	91.0
273.18698	118.0
279.13165	99.0
279.20975	230.0
281.22815	292.0
282.23282	156.0
289.19849	84.0
301.21497	161.0
305.22516	171.0
323.23215	159.0
326.22043	76.0
341.24838	1618.0
342.25079	529.0
343.24963	109.0
357.2774	76.0
358.28107	91.0
362.26901	117.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003B4
PEPMASS=359.259105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0201; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003B4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003B4
SCANS=2192
ADDUCT=[M+H]+
EXACTMASS=358.251805282664
FORMULA=N/A
SPLASH=splash10-0006-4928000000-d7b0ba97f5f04a9704bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.67878	1477.2
55.05495	2355.8
59.04987	2394.1
67.05465	4191.5
68.8049	1597.2
70.89478	1848.3
75.52045	1500.7
81.07038	4353.5
83.08599	2059.0
85.21178	1635.5
93.07021	4420.2
95.04961	2710.2
95.08572	5091.7
97.0653	5034.2
99.04446	4743.4
101.05984	2209.7
105.07027	4546.3
107.08577	6255.2
109.06507	5578.1
109.10159	3344.8
111.08086	2802.4
113.06023	3342.6
119.08572	3360.9
121.10144	3934.5
123.04199	3491.7
123.0806	3363.3
133.10161	4615.2
135.11737	1927.3
137.09668	3334.4
141.09131	2498.3
145.10138	3958.4
147.11667	2642.3
155.07002	2302.0
157.10159	2647.3
159.11725	5487.2
170.99042	1717.1
171.11749	7759.7
175.20378	1871.4
193.1235	2188.6
195.11877	2196.8
199.14874	4542.5
202.3049	1719.5
213.12775	5166.9
213.16472	4573.8
231.13821	4910.1
238.64977	2034.9
245.15282	2061.5
250.15674	1892.5
273.11206	3155.6
281.22757	4486.3
305.22714	2788.5
323.23816	6185.0
324.23773	2404.0
341.24896	45367.1
342.2518	12355.3
359.1398	2937.7
359.25983	4942.5
360.14197	2962.0
360.25693	2147.2
361.19815	6121.8
373.46948	1955.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003B5
PEPMASS=359.259258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0199; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003B5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003B5
SCANS=2193
ADDUCT=[M+H]+
EXACTMASS=358.25195807
FORMULA=N/A
SPLASH=splash10-0006-0349000000-960dd79254ef6da06f44
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08701	33.0
105.07048	18.0
117.06959	13.0
118.00366	28.0
119.08907	54.0
121.10195	27.0
123.11861	25.0
127.07568	25.0
133.10382	24.0
135.08195	30.0
135.11736	35.0
141.06717	25.0
142.50021	28.0
144.44508	27.0
145.10184	32.0
147.10732	21.0
147.98689	42.0
153.06915	21.0
157.11378	31.0
159.08783	23.0
161.15117	45.0
163.07587	36.0
165.09293	26.0
168.14766	15.0
170.10883	28.0
171.11778	20.0
172.00208	14.0
172.1256	26.0
181.10088	17.0
183.114	11.0
185.1411	29.0
187.14902	37.0
190.9635	32.0
192.99826	26.0
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197.12138	26.0
199.1483	114.0
201.16124	19.0
203.10695	14.0
203.14606	24.0
207.15331	23.0
208.13829	23.0
213.12918	86.0
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223.1568	11.0
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227.10913	25.0
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231.14209	51.0
233.15492	37.0
237.16966	42.0
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263.18448	17.0
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312.20203	26.0
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317.67596	28.0
318.06137	22.0
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322.11099	18.0
323.08716	29.0
323.23892	151.0
323.97775	25.0
324.23517	18.0
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330.21808	22.0
331.21378	19.0
334.50607	14.0
335.53616	13.0
336.08704	21.0
337.50165	18.0
341.18167	20.0
341.24814	924.0
341.62738	16.0
342.06644	12.0
342.16034	26.0
342.25192	169.0
342.86713	23.0
343.21741	15.0
343.26123	58.0
352.45248	20.0
357.1969	31.0
357.23306	13.0
359.02054	23.0
359.17261	26.0
359.26114	327.0
359.71539	28.0
360.21774	19.0
360.27191	116.0
361.15817	23.0
361.2002	23.0
361.28342	60.0
362.2345	20.0
393.29395	22.0
446.53116	12.0
470.82278	21.0
501.49146	21.0
691.56	14.0
815.09009	15.0
889.39667	14.0
1023.45612	21.0
1034.92725	21.0
1075.97327	21.0
1281.39294	14.0
1337.90527	14.0
1518.9353	14.0
1542.61719	21.0
1573.78882	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003B6
PEPMASS=359.25945
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0198; sirius atomic difference: -5C, -4H, 2N; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003B6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003B6
SCANS=2194
ADDUCT=[M+H]+
EXACTMASS=358.25214958000004
FORMULA=N/A
SPLASH=splash10-0006-0469000000-1b17e31e147f61d74428
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08511	27.0
105.06894	27.0
107.08648	21.0
111.08025	27.0
121.09856	27.0
131.37965	27.0
139.15025	21.0
144.08827	37.0
146.11316	25.0
147.11179	16.0
147.12221	19.0
149.0144	22.0
149.13235	38.0
153.09268	26.0
159.12808	32.0
161.13191	12.0
167.11371	34.0
171.11925	41.0
173.13458	39.0
174.13408	16.0
176.0096	14.0
187.11856	28.0
187.14313	42.0
193.02048	24.0
197.1097	20.0
197.1328	86.0
198.14059	18.0
199.1105	31.0
199.14876	70.0
200.1489	20.0
202.16969	22.0
207.12401	28.0
208.14494	34.0
209.1515	17.0
211.1564	19.0
213.12723	19.0
213.16519	86.0
215.10667	37.0
215.18066	49.0
217.13306	38.0
221.1568	31.0
225.16158	41.0
226.1683	20.0
231.1171	13.0
231.14333	63.0
235.17523	32.0
239.17099	18.0
245.15616	22.0
249.13208	26.0
253.19427	48.0
254.205	63.0
255.20876	18.0
259.17963	24.0
266.19498	28.0
269.08102	25.0
279.21533	32.0
281.22647	62.0
283.16461	25.0
285.10681	17.0
285.19351	27.0
288.18353	29.0
289.47507	14.0
295.06464	15.0
295.11026	17.0
295.2341	37.0
297.10333	21.0
299.18387	14.0
303.14832	24.0
305.23425	24.0
312.12143	27.0
317.99237	30.0
322.99695	33.0
323.11545	15.0
323.23395	69.0
324.25015	39.0
339.22394	22.0
340.24222	22.0
341.17966	29.0
341.24805	573.0
342.25134	207.0
343.24866	18.0
345.67273	20.0
350.5228	29.0
356.0419	19.0
356.19128	20.0
357.27765	23.0
358.23389	11.0
359.25781	218.0
360.25436	38.0
366.06982	21.0
368.11536	30.0
431.1662	29.0
1637.27014	21.0
1759.24719	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003B7
PEPMASS=359.259485
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0197; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003B7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003B7
SCANS=2195
ADDUCT=[M+H]+
EXACTMASS=358.25218466
FORMULA=N/A
SPLASH=splash10-0006-0497000000-90f750c763cb548207e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
119.08796	67.0
120.08965	20.0
131.08766	22.0
133.09235	36.0
135.11441	22.0
136.10126	22.0
136.12056	20.0
145.10074	43.0
146.10519	19.0
147.11588	15.0
153.0164	37.0
155.04109	21.0
156.09441	20.0
156.35333	17.0
157.10286	22.0
160.0948	19.0
162.11365	24.0
169.0578	12.0
169.10068	44.0
171.1152	43.0
172.12892	18.0
174.14027	27.0
175.11224	20.0
182.10765	26.0
185.13206	43.0
189.16707	21.0
190.11938	24.0
197.13094	22.0
199.10875	19.0
199.13469	22.0
200.11349	46.0
200.15273	21.0
202.16565	20.0
203.06279	34.0
205.15143	21.0
207.15198	23.0
209.13416	24.0
213.13033	69.0
213.16658	23.0
214.12875	22.0
214.65439	37.0
215.18121	20.0
221.15105	23.0
225.16867	14.0
227.14859	18.0
228.26997	12.0
229.42332	18.0
230.86961	16.0
231.05553	28.0
231.13687	18.0
231.3994	23.0
232.14185	18.0
232.77341	11.0
239.1837	20.0
245.14241	22.0
247.11555	18.0
247.16853	16.0
248.16408	20.0
250.99022	25.0
253.21268	50.0
254.20563	75.0
255.20674	48.0
257.00848	32.0
257.19275	13.0
259.17197	31.0
263.17407	13.0
269.35782	33.0
272.82663	38.0
273.16583	15.0
274.91974	11.0
276.21927	18.0
277.11475	35.0
278.9653	23.0
281.14252	14.0
281.19498	39.0
281.23151	62.0
281.64304	34.0
285.09952	26.0
289.40802	22.0
294.59412	30.0
296.50363	22.0
297.08026	28.0
297.21692	22.0
297.65891	28.0
299.1893	33.0
305.18262	22.0
305.23059	25.0
321.20551	16.0
323.21207	22.0
323.23584	56.0
330.22342	13.0
332.10605	29.0
337.21637	16.0
340.28992	18.0
340.49973	17.0
341.11292	47.0
341.24554	451.0
341.32764	25.0
342.24829	71.0
343.12875	13.0
343.24567	20.0
343.85068	17.0
345.22519	23.0
355.26584	16.0
357.21997	33.0
359.17831	25.0
359.25824	177.0
360.2634	51.0
361.29059	48.0
405.07846	19.0
1654.9054	15.0
1998.93481	41.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003B8
PEPMASS=359.259771
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0194; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003B8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003B8
SCANS=2196
ADDUCT=[M+H]+
EXACTMASS=358.2524714
FORMULA=N/A
SPLASH=splash10-056s-0987000000-6032d5ed3f4ceb08b5ab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05321	18.0
85.06413	33.0
93.06941	36.0
95.08379	44.0
116.06281	53.0
119.0662	30.0
119.08994	41.0
121.1027	70.0
123.07993	18.0
125.10324	27.0
130.06898	20.0
130.08673	29.0
131.04865	38.0
131.08672	58.0
133.06711	20.0
133.10301	70.0
135.08427	25.0
135.11842	68.0
137.07904	28.0
138.18178	31.0
139.02811	32.0
139.18044	19.0
139.66698	20.0
143.08664	77.0
145.10239	87.0
147.08154	30.0
147.12068	85.0
148.09032	22.0
149.09573	31.0
149.12747	32.0
152.05498	17.0
153.0827	23.0
154.06635	32.0
155.0881	50.0
159.07906	43.0
159.11917	158.0
160.06541	18.0
161.09897	14.0
161.13676	94.0
162.50505	48.0
165.10463	20.0
165.13216	21.0
166.07188	28.0
167.08139	11.0
167.10945	80.0
169.06145	12.0
169.10045	35.0
170.13727	11.0
171.11794	71.0
173.13861	78.0
173.16795	17.0
174.10475	16.0
175.10997	31.0
175.15686	32.0
177.09363	26.0
178.15982	38.0
181.07611	28.0
181.10229	44.0
182.1208	45.0
182.19011	20.0
183.11903	79.0
183.1412	22.0
184.14403	32.0
185.13554	65.0
187.14987	18.0
191.10516	25.0
194.1236	24.0
195.138	33.0
196.08388	13.0
197.13904	37.0
198.13971	22.0
199.07281	39.0
199.15347	18.0
201.10367	19.0
203.1472	44.0
205.10406	18.0
207.10501	25.0
207.14658	39.0
209.09734	33.0
209.11745	34.0
211.15134	48.0
213.1647	60.0
215.14165	43.0
215.17871	14.0
219.13582	61.0
220.00623	21.0
221.14598	22.0
222.14372	24.0
223.15604	14.0
224.15376	30.0
225.16031	49.0
226.16875	30.0
227.13812	25.0
227.18951	20.0
228.12149	26.0
229.1579	21.0
231.14066	40.0
233.14975	18.0
233.18187	26.0
235.85332	13.0
237.17581	26.0
239.18216	25.0
241.16582	23.0
243.14195	45.0
243.20929	37.0
244.1438	22.0
245.19037	18.0
246.09514	12.0
247.15776	29.0
251.09464	17.0
251.14867	25.0
251.18484	62.0
252.1852	38.0
253.19942	150.0
254.21021	42.0
255.17334	15.0
255.207	30.0
257.1568	19.0
261.18457	32.0
263.14462	13.0
263.21228	23.0
265.11099	25.0
265.19913	22.0
265.26715	33.0
269.17993	51.0
269.23083	21.0
270.22806	22.0
271.17267	23.0
271.20724	100.0
273.17505	12.0
275.00412	14.0
275.13892	28.0
275.16736	31.0
275.19888	19.0
277.16748	19.0
277.19983	26.0
279.0401	19.0
279.19025	27.0
280.21375	17.0
281.22772	24.0
282.22491	28.0
283.20279	31.0
283.26822	34.0
285.13547	23.0
285.17093	15.0
285.19858	46.0
286.15149	19.0
287.20047	20.0
289.18527	18.0
291.20935	37.0
294.24072	17.0
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297.20453	16.0
297.22882	32.0
299.24747	77.0
300.20563	24.0
301.21469	23.0
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303.18164	15.0
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307.1907	26.0
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309.22284	40.0
311.20093	35.0
312.23868	28.0
313.1944	16.0
315.24817	28.0
318.16367	39.0
320.17636	22.0
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322.24304	49.0
323.18182	20.0
323.23492	58.0
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325.2179	131.0
325.26086	42.0
326.19269	19.0
327.23608	203.0
331.27536	28.0
335.74353	25.0
339.15366	37.0
339.18921	19.0
339.23569	50.0
340.22488	26.0
340.27182	27.0
340.63492	15.0
341.20398	39.0
341.24493	149.0
342.15857	17.0
342.2572	23.0
343.19873	28.0
343.2287	23.0
343.27115	17.0
345.1745	47.0
345.24228	27.0
355.2128	33.0
357.11588	27.0
357.17557	40.0
357.24277	43.0
357.27051	34.0
358.16592	16.0
358.21552	52.0
359.1597	19.0
359.21497	49.0
359.26309	100.0
360.23358	34.0
360.25507	32.0
360.46979	29.0
361.15494	23.0
361.18729	15.0
361.24429	42.0
362.19229	49.0
363.2579	83.0
379.23938	16.0
407.21774	20.0
472.70337	11.0
477.25192	21.0
480.10681	16.0
505.18295	22.0
540.21155	19.0
554.33496	20.0
1675.06689	42.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003B9
PEPMASS=359.260345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -36.0189; sirius atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003B9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003B9
SCANS=2197
ADDUCT=[M+H]+
EXACTMASS=358.253045458984
FORMULA=N/A
SPLASH=splash10-0006-0549000000-e2d6f2e80c522a4883fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.07028	2687.0
95.08609	4288.2
99.50587	2289.4
104.38661	2231.4
107.08614	3186.5
109.10138	2754.5
111.95782	2181.9
131.08569	5501.6
133.10172	4431.3
145.10168	6050.3
147.11684	4148.1
159.11694	5629.0
161.13274	2917.0
171.11696	13295.1
173.13219	3734.1
199.14832	9072.3
213.12825	6871.7
213.16396	8170.6
227.17989	2853.9
231.13741	7493.1
253.1946	5586.7
279.21213	3891.7
281.22675	8424.6
299.2001	8724.2
305.22794	5089.4
323.23688	15306.2
341.24792	70770.8
356.36908	2464.5
359.25763	7194.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BA
PEPMASS=359.326566
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -35.9526; sirius atomic difference: -3C, 4H, 2N, -2O; buddy atomic difference: -3C, 4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BA
SCANS=2198
ADDUCT=[M+H]+
EXACTMASS=358.319265998055
FORMULA=N/A
SPLASH=splash10-0596-0209000000-1e8e305381b1678a5647
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.57143	2170.0
81.07055	10324.5
83.08643	2884.3
91.05453	2360.7
93.07063	3254.7
95.05036	2081.2
95.08613	12371.1
97.10182	3073.7
103.93349	2395.5
105.07043	2386.5
107.08596	6385.6
109.10171	9508.5
119.08603	8558.3
121.10156	8247.8
123.11691	6746.7
131.08545	4149.6
133.10123	9844.6
135.11743	4888.0
137.06018	6108.7
145.10112	3468.6
147.11676	11580.5
159.11687	16957.8
161.13264	10483.8
167.16362	2134.7
171.11687	4783.8
173.13251	7393.5
175.14771	3581.1
185.13261	4360.3
187.14748	3226.7
195.1181	2508.2
199.14844	4807.2
201.16449	2234.2
233.1526	2582.8
244.8727	2533.0
264.23416	2709.1
267.5119	2564.6
281.2262	7345.6
305.22571	3266.5
306.27969	8797.3
323.23715	15103.4
324.2897	159670.5
341.24957	58913.0
341.31598	129572.7
342.3009	9172.5
359.26166	13096.0
359.32675	128172.1
359.37216	4356.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BB
PEPMASS=359.326957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -35.9522; sirius atomic difference: -3C, 4H, 2N, -2O; buddy atomic difference: -3C, 4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BB
SCANS=2199
ADDUCT=[M+H]+
EXACTMASS=358.319657112482
FORMULA=N/A
SPLASH=splash10-00dl-5739000000-23c4534033f6556cb1cb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.82965	1108.8
55.05476	15413.0
57.03395	2037.0
57.07042	14317.7
58.19177	1000.0
59.04958	1485.1
60.08126	1503.9
60.8924	1210.5
60.98543	1042.6
61.74355	1041.5
65.81326	1237.4
65.97577	1055.0
67.05461	41814.1
67.05642	1990.4
69.03381	3565.9
69.07021	23183.8
70.06541	7668.3
71.04945	5197.9
71.08585	4547.0
72.0811	190121.1
72.08321	2384.0
73.06508	11980.5
73.08446	4051.2
78.40395	1139.5
79.05445	10699.1
80.71758	1408.3
81.03365	1550.8
81.07008	77410.6
82.07339	3717.3
83.04928	3312.2
83.08569	18970.2
84.08904	1573.3
85.02859	12465.9
85.06492	10369.2
85.20359	1182.9
86.09658	8046.0
89.10741	7375.2
89.81875	1385.8
91.0542	9335.2
92.482	1475.8
93.06998	25607.1
95.0492	12161.2
95.08559	55512.4
95.09019	1774.3
96.08891	6605.0
97.06485	9775.1
97.1012	10044.1
98.06006	9089.7
99.04406	3912.0
99.08045	6469.6
100.07558	3494.5
101.05968	1679.5
105.03358	9079.9
105.06992	17371.0
107.0491	5881.9
107.08556	28059.0
108.08897	1297.7
109.06487	8350.9
109.09752	1769.5
109.10126	38886.0
110.10462	1803.9
111.0443	1762.4
111.08052	9378.3
111.11678	6147.1
111.21278	1773.0
113.05973	2969.5
113.09626	1756.5
115.07529	2300.6
115.08643	1916.8
117.07011	6134.8
118.08622	1238.3
119.04926	2782.0
119.08564	16511.4
120.08895	1985.6
120.34126	1260.0
121.06485	5437.6
121.10123	26380.2
122.10462	1480.4
123.04393	3137.0
123.08048	10619.3
123.11685	27080.3
125.05978	1565.8
125.09614	6594.5
125.13262	3120.3
127.07534	3214.2
128.07074	1964.9
129.0701	6258.6
129.47289	1232.0
131.08556	13978.2
132.10211	1651.1
133.06497	3607.5
133.10121	21069.3
134.10458	3433.5
135.08031	8991.5
135.11684	19256.1
136.06204	2751.4
137.05977	3404.8
137.09608	5596.5
137.1324	10893.2
139.07584	2261.6
139.11183	4566.6
141.09085	3391.0
141.58487	1395.0
143.08559	9347.1
145.0648	1679.2
145.10121	15736.5
147.08051	21246.7
147.11679	20019.7
148.12054	1471.8
149.0598	4604.7
149.09634	10632.9
149.13254	14222.6
150.13606	2468.9
151.07549	16383.9
151.11169	6881.6
151.14806	2651.7
152.07082	1907.4
153.09105	4891.1
153.12776	1645.2
155.08542	2300.2
155.10675	1868.1
156.0809	2843.9
157.06532	1816.9
157.10132	12969.8
159.08051	4914.1
159.1169	18092.1
161.05975	3182.5
161.09619	10617.6
161.13269	14004.8
163.07542	36372.1
163.11176	7605.1
163.14804	3713.1
164.07086	4347.0
164.07863	1786.4
164.10733	2255.5
165.09119	7464.6
165.1274	3130.1
166.08636	1638.0
167.08585	1910.0
167.10669	6495.1
169.10139	4985.4
169.12181	1997.1
170.09674	1983.2
171.08055	1545.8
171.11684	24012.3
172.12009	2831.0
173.09599	5561.5
173.13252	11120.9
175.07536	15533.9
175.11172	10814.8
175.14848	3907.8
176.07045	1520.2
177.09111	3685.1
177.12755	4803.6
177.16386	3033.8
178.086	1602.5
179.07054	2481.5
179.10675	3733.4
180.10182	1877.3
181.10152	1908.4
181.12224	3773.4
183.11662	2333.1
185.05977	1603.7
185.09587	8005.9
185.13278	11900.2
187.07523	1994.9
187.11148	6788.5
187.14835	6192.3
189.09106	4839.3
189.11191	1451.2
189.12758	7928.1
189.16364	7944.2
191.07045	1752.7
191.10672	5488.5
191.14365	1686.3
193.12234	4839.0
194.11787	3128.9
194.12611	1757.2
194.19029	1917.2
195.0658	1556.1
195.11676	4383.4
195.13841	3025.6
197.09596	2996.2
197.11775	2130.8
197.13235	5103.1
199.11192	5580.0
199.14807	11213.8
201.12738	3382.2
201.16345	4489.5
202.08624	7616.6
203.10674	7729.6
203.14326	2769.8
203.17921	2591.8
204.10225	1512.9
204.13846	2635.4
205.12231	4055.5
206.11774	3512.5
207.13776	2989.0
211.14771	1490.8
213.12764	15354.2
213.16382	15092.5
214.13063	2952.0
214.16725	3145.6
215.10674	2486.5
215.1429	2461.3
215.17955	3550.2
217.04991	5361.2
217.12244	4908.5
217.15886	3078.9
218.11707	2402.5
219.13853	1803.0
219.17407	2382.7
219.21078	2022.0
221.15343	2361.9
223.14876	1735.2
223.17018	1517.5
225.16335	1770.2
227.10625	1553.7
227.1434	2432.6
227.17952	13887.4
229.12207	3095.9
229.19556	3152.5
231.13795	7841.3
231.17493	8058.8
232.17752	2869.0
233.11668	1906.6
233.15363	5002.2
235.13127	1450.3
235.16971	2165.5
235.20515	1608.7
237.16386	3226.8
239.1062	1456.2
239.17992	3253.9
241.15808	2340.3
245.15393	5357.8
245.19023	18391.5
247.1698	5022.0
247.20511	3115.4
249.1851	20561.2
249.46791	1481.7
250.1888	1925.8
252.58711	1453.2
253.19417	1451.4
254.19058	1850.6
254.2032	1717.5
254.2485	2142.3
255.10236	1718.9
255.17445	12375.5
257.11755	4176.2
257.19022	2898.1
259.16937	4979.9
261.18527	1973.3
263.1282	2053.3
263.20071	2960.5
264.20374	1427.8
264.23218	2125.6
265.17987	1615.9
269.22629	2428.3
270.14926	5106.8
271.15506	1542.4
271.1694	2328.1
273.11255	15597.0
273.18481	16910.5
274.11603	4406.2
275.12802	5854.6
275.2002	13087.9
279.19681	1334.8
279.21045	6257.6
281.22662	13457.8
282.1489	3087.5
282.23007	2184.7
282.2435	2413.6
287.20068	2300.0
287.23727	1769.3
288.30795	1425.5
289.17996	5053.2
289.21588	8284.8
290.2114	14141.4
291.1955	2812.5
295.24063	1620.1
300.15906	3015.4
301.155	2050.4
302.2117	3276.9
305.22678	5313.4
305.24765	6161.5
306.23062	1767.7
306.25116	3269.9
306.27902	10556.3
307.19162	2012.0
307.22742	7722.3
307.28268	1484.1
308.23062	1639.0
323.16357	1446.7
323.237	18269.1
323.25836	6122.7
324.24039	5530.2
324.28989	211102.5
325.20078	1793.3
325.23871	2549.2
325.29346	52945.0
326.29581	3793.7
329.48441	1429.3
341.1741	7020.3
341.21677	2242.5
341.24777	90577.8
341.31647	198891.3
342.17493	2096.9
342.25116	25129.4
342.30011	12634.9
342.31958	43195.9
343.25366	1978.9
343.30298	2821.2
343.32239	3371.7
344.23776	2215.5
344.25854	52966.8
349.05988	1563.0
359.138	1657.9
359.18503	4098.3
359.22089	2065.6
359.25751	8358.2
359.32706	158714.1
360.1821	2304.6
360.27634	2471.0
360.33054	34904.0
361.19855	2276.1
361.28503	96808.8
361.33249	2919.7
378.79935	1436.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BC
PEPMASS=359.326977
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -35.9522; sirius atomic difference: -3C, 4H, 2N, -2O; buddy atomic difference: -3C, 4H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BC
SCANS=2200
ADDUCT=[M+H]+
EXACTMASS=358.319676601637
FORMULA=N/A
SPLASH=splash10-03kl-6729000000-fec707908f9c38d4ad59
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.18911	931.4
53.45446	1106.4
55.01859	935.5
55.05478	6383.4
57.03402	1736.8
57.07043	6145.1
59.04972	997.2
60.0813	12815.4
61.08476	1213.8
62.84031	1114.0
64.82576	1032.8
66.70452	1015.0
67.05465	15202.1
69.0703	8834.2
70.06552	3708.1
71.04955	2686.9
72.07942	1002.8
72.08115	64183.9
73.06525	4550.1
79.05445	6015.0
81.07012	25824.0
81.07232	2194.4
82.07358	2196.1
83.04936	2741.4
83.08581	9034.2
85.02638	2038.2
85.02859	91443.9
85.03124	2139.3
85.06501	3738.1
86.03212	1916.7
86.09673	3585.8
87.6067	1063.9
89.10763	2607.2
91.05431	5274.9
91.89134	2043.0
91.89386	1518.0
93.07003	12856.1
93.6299	1111.2
94.07335	1363.5
95.04935	4873.8
95.08563	20780.7
96.08888	1374.6
97.06502	4188.8
97.1014	4899.3
98.06032	3422.0
98.10471	1250.4
99.08062	2903.8
103.03917	4178.7
105.03362	9835.0
105.07005	6627.7
107.08562	15214.0
107.34618	1059.2
109.0649	5492.4
109.10137	13163.7
110.10475	2015.0
111.0442	1555.5
111.08058	4618.8
111.11706	1485.5
111.43452	987.4
113.05978	2229.2
115.07559	1468.7
117.07005	3256.6
119.04975	1336.6
119.08565	9345.5
120.08089	17223.7
121.06516	2954.6
121.10124	14649.4
122.09658	1310.6
123.04411	3366.0
123.08062	5549.8
123.11694	8898.3
125.05968	1665.9
125.09637	3394.2
125.13282	1444.2
126.09143	1608.1
127.07544	2700.9
129.07018	3922.0
131.08559	7361.4
133.06522	1943.7
133.10118	11216.1
133.18564	1067.9
135.08055	4126.4
135.11708	9086.9
137.09642	1420.0
137.13283	2588.5
139.11201	3433.9
141.09102	1184.5
143.08578	3551.0
144.10214	3873.8
145.04948	5913.3
145.10121	6277.2
147.08054	8003.8
147.11688	8421.2
149.06032	1592.3
149.09631	2781.6
149.13281	6780.9
151.07561	3767.0
151.11243	1416.4
151.14833	1775.3
155.10649	1572.1
157.10129	3253.9
159.08058	1488.5
159.11699	11227.4
160.12042	2144.5
160.51462	1320.8
161.09622	3975.7
161.13275	7119.5
162.13565	1765.8
163.07547	37914.3
163.11211	2540.9
163.1483	6611.5
164.07899	2076.7
164.15204	1274.3
165.09116	3158.0
165.12781	1675.2
166.08641	18293.3
167.07091	1623.2
167.09015	2058.3
167.10681	1895.6
169.10149	4117.6
171.11714	12682.7
173.09618	1240.9
173.13264	3831.7
175.07521	5628.7
175.11212	3285.6
175.14841	3842.3
177.09178	1292.1
177.12766	2950.6
181.10117	1375.3
181.15868	4255.1
183.11699	1736.5
183.13802	1262.7
185.09583	1687.9
185.13271	4822.1
185.19896	1310.5
187.11165	2849.6
187.14835	3141.3
189.09143	2078.2
189.12776	1583.5
189.16397	1840.3
191.10677	1795.5
193.12288	2936.5
194.11749	2799.1
197.13268	3919.4
199.14828	5160.9
201.12733	1766.0
202.08665	4724.7
203.1071	2577.2
206.11761	2166.3
211.14796	1959.0
213.12756	9552.8
213.16383	7641.7
214.13063	1448.0
215.14377	2036.4
215.17909	1674.5
223.14746	1736.5
227.18005	5363.0
229.13535	1276.5
229.1575	1436.6
231.13812	6951.4
233.11832	2176.8
233.15384	3682.4
237.1642	1369.6
245.11725	1627.3
245.15428	2124.7
245.19044	5686.3
247.16995	3886.6
251.17929	1368.4
253.19484	1639.7
254.2027	2014.4
255.1749	2554.6
257.11874	1713.4
259.16992	2508.2
259.20587	1352.5
269.19052	1543.4
273.11298	6810.2
273.18536	9479.9
275.1283	2823.5
275.20169	2664.7
277.21655	3680.3
279.19632	1323.6
279.21112	2010.0
280.21359	1761.3
281.22635	7014.5
282.14908	1946.4
282.23105	2051.5
283.19064	2201.3
289.216	1728.0
290.21158	3862.8
301.20108	1427.7
305.22693	4831.2
305.24765	2157.8
306.27972	3317.7
315.17053	1459.7
323.23715	11182.3
324.24042	3371.2
324.2749	1055.9
324.28998	69327.4
324.30945	2658.2
325.2009	1561.8
325.2934	16765.2
326.29544	1476.4
341.24789	67128.1
341.28265	1785.4
341.31656	68907.0
342.25174	14770.2
342.30054	3726.6
342.32013	16412.2
344.2587	20935.9
358.25961	1692.4
359.1445	1464.7
359.18756	2028.8
359.25836	9201.2
359.32721	67995.0
360.27512	60865.5
360.33032	14307.3
361.28549	39022.5
363.10873	1315.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BD
PEPMASS=360.260329
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -35.0189; sirius atomic difference: -7C, -5H, 5N, -1O; buddy atomic difference: -7C, -5H, 5N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BD
SCANS=2201
ADDUCT=[M+H]+
EXACTMASS=359.25302866028403
FORMULA=N/A
SPLASH=splash10-0006-1966000000-11bf0c82f4a2f3d850ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
62.00226	1384.3
65.70792	1334.4
67.0547	6929.0
69.07035	3643.7
79.05457	7705.3
81.07024	29609.9
82.07339	2952.7
83.08594	3385.7
85.06503	1708.0
86.09644	2003.1
86.79981	1269.5
91.05441	8152.0
91.69018	1286.5
92.65942	4248.3
92.66444	2280.7
93.07007	19613.0
94.0735	3835.7
95.04944	2032.5
95.08572	28575.7
96.08904	3591.9
97.0652	1871.9
97.10109	1986.9
105.07005	27468.2
106.0732	9308.4
106.43604	1438.5
107.08566	65840.4
107.09293	2480.5
108.08888	20506.1
109.10136	20810.8
110.10468	2370.4
111.08047	3310.9
112.08375	1577.1
113.06023	1530.4
117.07	5875.0
117.58646	1465.9
119.08559	32169.6
120.08881	8679.5
121.10117	32586.3
122.10463	8394.0
123.08042	3119.8
123.11673	6563.2
124.11971	1388.5
125.09637	2000.0
127.07481	2094.1
131.08517	13385.2
132.08827	2575.5
133.10089	28857.9
134.1042	13659.2
135.08018	6591.6
135.11661	25398.3
136.1198	6604.8
137.05963	2669.4
137.09634	2384.5
143.08501	8894.2
144.04399	3153.7
144.08839	1753.6
145.10092	30615.2
146.10422	16239.7
147.11644	40421.9
148.12007	19225.7
149.09657	1871.5
149.13203	10834.4
150.1356	6925.9
151.11137	6401.2
153.09103	9421.2
157.10074	11686.5
158.10428	1979.4
159.11638	47514.0
160.11983	27433.0
161.09541	3430.6
161.13211	37212.2
162.09879	1653.4
162.13551	22808.0
163.11133	3456.1
163.14764	7530.7
164.11534	2444.5
164.1515	2376.0
165.12741	1706.9
167.10646	12438.6
169.10103	3172.5
170.10474	3175.2
171.1163	38677.8
172.11963	20473.5
173.13234	31637.1
174.13533	22645.7
175.11101	2540.2
175.14793	20000.2
176.11476	1616.6
176.15132	6805.2
177.09068	1624.3
177.12701	7321.2
178.13014	1863.3
179.10645	12755.6
180.10966	3410.2
181.12152	6915.5
182.12532	2627.0
183.11702	2315.7
184.12003	1806.5
185.13219	27632.0
186.13544	21920.4
187.1478	27795.5
188.06989	2977.2
188.1514	17632.2
189.12688	1688.8
189.16356	7843.4
190.1678	2985.7
191.10684	2703.5
191.14214	2424.8
193.12202	21188.4
194.12587	9063.3
195.13786	2817.9
197.13213	17565.3
198.13599	13023.8
199.14819	26001.8
200.15083	19959.5
201.12753	3264.3
201.16408	6758.9
202.16718	7597.8
203.1424	1871.4
207.13759	7992.0
208.14069	3838.0
209.13397	1831.5
209.15312	2781.8
210.13509	2258.9
210.15616	2191.3
211.14749	9799.3
212.15129	10405.7
213.12767	17150.1
213.16306	40064.3
214.13033	9183.6
214.16646	35803.8
215.14162	14280.5
215.17947	2944.0
216.14595	14951.9
216.18193	2046.8
217.15807	3176.3
218.16225	3759.3
219.13733	3197.8
221.15323	10752.5
222.15689	8310.2
223.14799	6237.2
224.15097	1870.8
225.16261	6338.3
226.16777	2766.4
227.14221	7317.1
227.17938	7389.0
228.14603	6095.0
228.18289	8681.2
229.15839	17303.6
230.16138	14860.8
231.13739	24580.8
231.17493	6963.0
232.14073	17729.1
232.17688	9416.0
233.15326	40784.1
234.15633	39185.1
235.16887	10310.2
236.1729	6428.0
240.18246	2131.5
241.15915	2655.9
241.19489	2508.0
242.16302	5401.9
242.19725	2339.3
245.15407	17709.9
246.15634	14997.5
247.16869	48806.4
248.17224	40782.5
249.16257	2558.8
250.16516	1808.2
251.1803	2718.9
253.19246	2186.2
254.20081	9519.3
255.2077	15306.3
259.168	9969.0
260.17264	7830.4
261.1868	1794.7
262.18973	1920.3
263.17719	2579.0
264.18066	2213.9
267.17249	1822.9
268.17847	1968.4
269.19003	1887.8
271.20193	1975.9
272.17087	2166.3
273.03085	2096.0
274.18619	2165.3
279.21085	12191.5
280.21375	15724.5
281.19382	2613.0
281.22601	34512.6
282.22897	63583.8
285.185	2531.6
286.18771	8002.5
288.20346	2499.8
295.23953	1968.7
296.2442	3281.1
297.21881	3082.8
299.20084	3472.0
299.23669	3300.4
300.20255	6639.3
300.23828	7459.6
305.22589	17021.4
306.2294	27473.9
323.23621	29540.0
324.20773	1901.5
324.23947	68940.5
325.21094	2396.3
341.24658	150448.1
342.25003	376192.8
343.25397	6149.3
359.25699	20820.3
360.21368	1974.2
360.2598	54860.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BE
PEPMASS=360.260442
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -35.0188; sirius atomic difference: -7C, -5H, 5N, -1O; buddy atomic difference: -7C, -5H, 5N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BE
SCANS=2202
ADDUCT=[M+H]+
EXACTMASS=359.25314209440603
FORMULA=N/A
SPLASH=splash10-006x-1549000000-efbf42263967ef114282
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05523	18925.5
60.04502	6818.3
60.42811	3244.3
67.05466	31042.8
69.07068	18920.9
70.06562	8323.4
72.08161	274230.3
72.08567	6605.5
73.06549	16257.1
73.08445	16321.6
79.05453	15724.0
79.35603	3389.4
81.06601	7244.4
81.07008	78282.0
82.07351	7383.8
83.08614	28273.0
85.06529	4222.1
87.04498	3712.3
89.10736	17601.5
91.05491	17951.4
92.66132	17797.7
93.07027	36376.7
94.07393	5874.2
95.08576	101303.3
96.08916	23148.4
97.06489	4032.2
97.10117	6571.8
98.06016	7219.0
105.0696	56538.6
105.07679	4510.2
106.07371	14716.3
107.04915	4041.7
107.08585	133390.2
108.08895	36175.0
109.10124	56593.7
110.10469	7530.2
111.08086	7066.6
111.11751	8070.4
113.06001	4774.1
117.06973	8773.4
119.08596	75301.6
120.08941	16221.5
121.10155	73116.3
121.10933	5325.1
122.10517	22430.6
123.08097	15643.9
123.11724	21531.8
124.08424	4161.5
125.06003	5283.0
127.07498	15838.8
131.08563	24580.3
132.08917	6297.4
133.10115	61723.3
134.10461	23192.7
135.08052	6343.2
135.11613	41940.0
136.11981	17175.2
137.06	14587.8
137.09502	6588.0
138.06226	4128.0
141.09135	8607.9
143.08481	17990.5
145.10097	55350.8
146.10394	14843.5
147.08025	18481.4
147.1174	69359.0
148.11935	18053.3
149.09532	8140.5
149.1331	35312.9
150.1367	5077.8
151.07451	14936.4
151.1115	9368.0
153.08977	7050.8
157.10072	28979.7
158.10512	8695.8
159.08063	4126.8
159.11642	91349.2
160.12065	53510.8
161.09573	6368.4
161.13248	57858.6
162.13611	40011.0
163.07431	14207.5
163.11183	14334.2
163.1474	7251.7
164.11624	5230.5
165.09164	4790.5
165.12785	23604.7
166.13058	9325.3
167.0851	3819.2
167.10547	43973.7
168.10986	21194.8
169.10028	5968.6
171.10542	4570.3
171.11533	34888.5
172.12033	21004.3
173.13181	67121.9
174.13634	43191.0
175.07481	9282.9
175.11217	16881.5
175.14682	25752.6
176.1142	6056.7
176.15189	23588.8
177.12711	21215.1
178.13072	5767.6
179.10617	51580.0
179.14291	4753.4
180.10832	24739.0
181.12163	20798.7
182.12689	8486.1
183.11696	6862.7
185.09758	4477.0
185.13315	34232.7
186.13608	21737.5
187.14946	31127.6
188.15085	31215.9
189.12685	8453.5
189.16138	7194.7
191.10577	5196.9
191.14336	5686.2
193.12354	58965.3
194.12581	45529.4
194.18945	3837.1
195.11668	4430.5
195.13737	6797.1
197.13286	20098.0
198.13681	8702.0
199.11115	6801.3
199.14842	93956.2
200.15182	76956.5
201.16266	15569.0
202.1676	17855.5
203.14168	7559.8
203.18011	4279.7
205.12215	5728.4
205.15837	7780.7
206.11765	3941.5
206.16255	6243.4
207.13737	8662.4
209.13368	7362.0
211.14734	16055.7
212.1519	16677.0
212.83934	4309.5
213.12823	14958.4
213.16391	52963.3
214.13214	5269.4
214.1673	44327.7
215.14081	28282.5
215.17909	14728.0
216.14629	17042.4
216.18245	7941.2
217.12305	4435.0
217.15862	31406.5
217.83176	3554.3
218.16139	30317.5
219.13652	6088.8
220.17702	3860.9
221.15318	14494.5
222.15784	13430.3
223.14723	3821.0
225.13312	4174.8
226.16827	8109.8
227.14563	7018.6
227.1781	25434.2
228.14571	6958.0
228.18167	13950.2
229.15897	14513.1
230.16241	16300.4
231.1358	7239.6
231.17247	19558.7
232.14223	14325.1
232.17914	8786.9
233.15163	80900.5
234.15778	70241.8
235.17046	7381.1
236.17238	7140.3
239.1783	5801.0
241.19411	14313.2
242.15974	5313.7
242.19907	5616.1
245.15364	4950.7
245.19005	20574.5
246.15784	15195.6
247.16811	39236.3
248.17258	36147.6
249.16667	4116.7
250.16563	5525.9
253.19498	5267.1
254.19907	22823.6
255.17819	10477.1
255.20526	19553.7
259.16772	20428.3
260.17175	16693.2
264.18161	6344.6
267.1756	6317.2
268.17657	16937.2
269.19159	17320.1
270.19128	4292.2
272.1734	5286.6
272.19894	5354.1
273.18549	19234.5
279.21017	18486.5
280.18616	3607.9
280.21252	29059.2
281.19412	6024.1
281.22537	69624.3
282.19406	16314.1
282.22858	108814.2
286.18784	14115.6
287.19608	5644.5
288.20502	8361.0
295.24075	16513.0
296.24405	23884.7
297.2233	39677.5
298.22189	57604.0
299.20132	5983.8
299.23492	28783.4
300.20517	14443.9
300.23972	55675.9
300.28906	4948.4
305.22504	40319.1
306.2291	90741.3
306.27972	21971.4
307.28366	6739.3
314.25589	5187.4
318.12177	4240.3
323.23596	126018.6
324.24106	279876.8
324.29092	487127.9
325.25122	6372.0
325.29004	333202.8
330.24817	4779.2
341.24597	272995.0
341.31558	400434.9
342.20322	3929.0
342.25177	672079.9
342.31741	324666.3
343.26233	5567.7
343.30215	27931.1
344.25967	67493.4
359.25952	34076.1
359.32388	68517.7
360.26306	88335.5
360.32745	54487.3
361.15448	30115.4
361.28528	31601.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BF
PEPMASS=360.260405
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -35.0188; sirius atomic difference: -7C, -5H, 5N, -1O; buddy atomic difference: -7C, -5H, 5N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BF
SCANS=2203
ADDUCT=[M+H]+
EXACTMASS=359.25310537202904
FORMULA=N/A
SPLASH=splash10-0006-2934000000-8532f16abdb18d3e0cfb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05499	2946.8
57.03414	1051.9
57.07065	1960.0
58.06581	2563.2
58.26662	1259.7
60.72509	1090.9
67.05473	13121.6
67.57539	1066.7
69.03399	2018.0
69.0704	10310.0
70.06556	5998.3
70.07727	1195.3
71.04979	2029.9
72.0813	59920.5
79.05474	2575.5
81.07034	33049.9
82.07372	2451.3
83.08588	9765.9
84.08923	2235.9
85.06514	1579.4
86.27247	1337.5
91.05442	5638.2
92.66227	8972.3
93.07017	15770.5
94.07348	2727.6
95.0499	1360.5
95.08582	29183.1
96.08916	6385.8
97.06493	4871.5
97.10155	2174.6
99.08082	2171.7
102.09158	5904.2
105.07018	13813.0
106.0732	2358.9
107.08566	29708.6
108.08878	9449.9
109.10134	29706.7
110.10487	5724.1
111.08051	2347.4
117.06998	2004.5
119.08537	15835.3
120.08878	7249.8
121.10123	23903.8
122.1047	7408.3
123.08035	2125.9
123.11681	12206.4
124.12024	2980.5
125.06007	1262.9
125.09536	1407.1
127.07548	1683.2
129.06973	2082.9
131.08542	10119.2
132.08904	2337.9
133.1011	21471.0
134.10405	11003.4
135.08026	6004.9
135.11674	22476.1
136.12003	8725.9
137.05978	1767.7
137.09584	5652.2
137.13196	1720.9
138.09885	1379.8
139.11165	2787.4
140.11488	1946.1
143.0854	2894.5
145.10094	21471.5
146.10445	8834.9
147.08034	10525.2
147.11668	29550.6
148.11986	15780.3
149.09587	5954.0
149.13239	20554.9
150.13557	7929.7
151.0755	10002.4
151.11139	2052.5
153.09091	1928.2
155.07013	1517.6
157.10089	7921.6
158.10446	1665.7
159.08015	1532.9
159.11659	42618.1
160.11984	27589.6
161.09563	6197.8
161.13219	36125.5
162.13524	16805.3
163.07513	12093.3
163.11118	4923.7
163.14793	8217.7
164.15109	2617.4
165.09087	7875.1
165.12704	2291.7
166.09628	1502.5
167.10649	7965.3
168.11029	2740.0
168.14691	1248.7
169.10139	1521.2
171.11624	9719.0
172.11971	2547.1
173.09642	1910.4
173.13211	18078.3
174.12083	2594.8
174.13513	14180.6
175.07533	12700.4
175.11174	6882.1
175.14821	17507.7
176.15112	10895.1
177.09106	2362.8
177.12709	7039.9
178.1304	3114.4
179.10651	11096.7
180.1096	6425.4
181.10762	1255.1
181.12251	6696.9
182.12543	2003.1
183.11723	2277.1
184.1207	1887.5
185.09633	5122.7
185.13222	13682.3
186.13591	9043.4
187.11174	2016.8
187.14885	9225.8
188.15157	6730.2
189.12689	4739.7
189.16347	5463.1
190.16743	1544.8
191.10616	6910.7
191.14299	1408.8
192.1104	2353.6
193.12218	12142.4
194.11797	7236.5
195.11635	1469.6
196.12047	2216.5
196.14044	1993.6
197.1324	2985.3
198.1355	5888.7
199.11119	2837.9
199.1478	21548.3
200.15138	16346.6
201.12694	2117.4
201.16405	4574.2
202.16721	5395.4
203.10661	8918.3
203.14227	2018.7
204.18291	1563.7
205.12262	2102.3
205.15842	1198.6
207.13736	3164.8
208.14101	2518.0
211.14789	6552.6
212.15137	1673.1
213.12744	2746.7
213.16359	9187.3
214.13045	2759.1
214.16664	12597.9
215.14262	2932.7
215.17889	6868.5
216.14482	2182.9
216.18272	6886.1
217.12199	1772.1
217.15771	2607.3
218.1611	1844.4
219.13695	1927.8
221.15385	1953.2
222.15677	2239.6
225.16365	1949.3
227.14355	2033.7
227.17839	10904.4
228.1468	1900.0
228.18268	2943.7
229.19592	1696.1
230.15919	1501.5
231.13771	6427.4
231.17314	2186.7
232.14168	2648.0
233.153	7699.3
234.15532	6347.7
237.1655	1779.7
240.10393	2290.2
240.18388	1875.5
242.19756	1875.4
245.15518	1957.5
245.18967	17210.8
246.15627	5706.2
247.16779	2297.3
248.1731	2285.4
249.14534	1646.4
252.18303	2520.5
253.19334	1700.9
254.20123	8637.6
255.17386	10863.0
255.20422	12012.9
256.21378	7446.7
257.22595	1813.2
259.16879	2945.8
260.17227	10931.4
260.19766	1418.3
260.20889	1367.7
261.18301	1543.3
262.18719	1778.6
269.18683	1420.3
273.18396	15448.4
274.18741	2250.5
278.1825	1978.7
278.22015	2228.0
280.21243	8118.2
281.22586	13272.6
282.19797	2331.8
282.22894	21100.7
285.18427	1565.3
290.211	8927.5
295.24161	1856.5
296.24506	6085.6
297.21945	1923.1
298.22324	2631.0
299.23541	7816.6
300.20819	2191.9
300.23947	16669.9
305.22574	7049.4
306.2287	11966.1
312.23911	2782.7
313.24969	1516.5
314.2536	5131.2
323.23453	13805.7
324.20328	2429.9
324.23956	40521.5
330.24728	1693.6
341.2464	54006.8
341.31024	1559.7
342.24982	175734.0
343.25388	1979.9
344.2576	50792.5
359.2572	14055.0
360.25806	41909.1
361.28482	24690.0
379.50363	1439.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BG
PEPMASS=361.237099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -34.0421; sirius atomic difference: -2C, -6H, 2N, -2O; buddy atomic difference: -1C, -6H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BG
SCANS=2204
ADDUCT=[M+H]+
EXACTMASS=360.22979856
FORMULA=N/A
SPLASH=splash10-0fbc-0679000000-4bd859e75a4701f65178
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.08103	25.0
105.07066	14.0
108.08228	19.0
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111.03917	33.0
121.10007	76.0
124.11866	22.0
128.07083	38.0
129.06604	18.0
130.07384	16.0
133.10274	74.0
136.07201	20.0
136.11813	22.0
139.07452	27.0
139.10844	27.0
142.07838	13.0
144.08696	59.0
145.05362	19.0
145.09933	27.0
146.05269	20.0
147.11313	72.0
155.08632	66.0
156.09174	15.0
157.09767	51.0
158.10373	19.0
159.03638	18.0
159.1144	109.0
160.1187	43.0
161.13004	24.0
163.07635	34.0
166.09221	22.0
168.08482	37.0
169.10074	65.0
170.10236	28.0
171.1136	94.0
172.0896	15.0
172.12595	23.0
173.13365	53.0
174.18019	13.0
175.1503	31.0
177.09058	15.0
181.0983	29.0
183.11642	64.0
183.15712	27.0
185.13387	118.0
186.02299	36.0
187.14728	13.0
189.08894	32.0
191.0831	13.0
192.12343	21.0
196.46106	35.0
196.87292	21.0
197.13879	44.0
199.14803	42.0
200.11763	30.0
201.08907	28.0
201.12549	25.0
204.1524	33.0
205.08745	18.0
205.14558	16.0
206.10989	16.0
208.14503	20.0
209.13197	24.0
210.1416	30.0
211.14775	64.0
212.59465	33.0
213.13148	23.0
213.16357	42.0
215.14442	28.0
216.06091	19.0
217.12399	37.0
219.14	18.0
225.16122	23.0
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246.39336	22.0
247.12471	16.0
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251.17595	142.0
252.18185	50.0
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254.19771	24.0
255.08954	18.0
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269.1918	99.0
269.22095	28.0
270.18713	18.0
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272.13239	13.0
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274.09711	16.0
274.18234	17.0
277.1651	21.0
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281.22821	25.0
285.09619	25.0
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297.1156	26.0
297.21832	44.0
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326.21399	54.0
327.22934	272.0
328.16757	33.0
328.24661	18.0
329.23798	20.0
335.68454	34.0
339.61166	40.0
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343.23715	75.0
344.17569	34.0
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346.23865	34.0
349.06195	33.0
356.6362	38.0
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360.15982	14.0
360.25757	94.0
360.71872	60.0
361.15472	90.0
361.24988	56.0
362.11218	17.0
362.18585	17.0
362.23718	53.0
363.17395	60.0
363.25717	134.0
363.82477	30.0
368.13986	32.0
417.1713	17.0
419.22827	20.0
647.3938	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BH
PEPMASS=361.262177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -34.017; sirius atomic difference: -1C, -4H, 1N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BH
SCANS=2205
ADDUCT=[M+H]+
EXACTMASS=360.254876513672
FORMULA=N/A
SPLASH=splash10-052g-2933000000-4bf310c48577bfdc8b9e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.14092	818.8
55.08735	750.8
62.63123	884.5
67.05484	3810.0
69.07044	1102.3
71.72943	898.5
79.05462	2466.0
79.47646	1171.7
81.07041	7753.4
91.05454	3690.9
93.07028	9628.2
95.08595	7843.8
97.06467	1030.9
105.07007	7878.6
107.0858	14048.5
109.10146	4270.1
110.23985	887.2
117.06979	1871.8
119.08562	10138.1
121.10124	8504.5
129.07042	1171.5
130.75899	973.9
131.08548	6476.4
133.10092	8547.0
135.1162	5072.4
137.09653	1036.4
143.08589	2533.2
145.10124	10182.5
147.11674	10248.4
149.13246	2807.0
155.08458	1338.0
157.10139	4617.0
159.11667	16019.2
161.13235	7725.4
169.10016	2277.9
171.11658	11549.8
173.13252	8952.9
175.14748	2464.1
183.11655	1482.3
185.13193	8307.2
187.14745	5495.4
191.10699	1094.0
195.11548	1243.3
196.27501	881.4
197.1317	4705.6
199.14781	10872.7
201.16284	2702.4
211.1472	2745.6
213.12721	2321.7
213.16377	12176.9
215.1424	1075.2
215.18019	1601.9
223.14993	1683.5
225.16351	2419.2
227.14226	1032.4
227.1792	3374.5
233.14229	1673.0
234.19228	1661.5
235.15671	2022.0
239.17827	2087.6
241.19429	1030.5
247.16908	1168.2
249.17015	3207.9
254.20224	1728.4
261.17319	1433.5
263.17905	1021.8
265.19339	1043.4
267.69189	915.7
279.21051	3100.9
281.22534	7273.7
295.24081	2375.5
299.23352	1265.9
301.20361	1829.0
305.22501	5122.6
320.95074	860.0
323.2355	6072.8
325.24008	3646.0
341.24698	14856.6
343.25122	32952.3
361.26291	5733.4
361.33569	1738.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BI
PEPMASS=361.273999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -34.0052; sirius atomic difference: -1C, -2H, 2N, -3O; buddy atomic difference: -2H, -2O); potential ISF; spectral match to CCMSLIB00005464704, "(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BI
SCANS=2206
ADDUCT=[M+H]+
EXACTMASS=360.26669944
FORMULA=N/A
SPLASH=splash10-052e-0942000000-ac82ea0de569c739ba14
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07093	205.0
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93.07022	446.0
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96.09341	77.0
105.07019	248.0
107.08639	638.0
109.10287	282.0
119.08553	621.0
121.10131	727.0
122.10365	121.0
123.08047	87.0
123.117	226.0
131.08568	181.0
133.10135	769.0
135.11752	682.0
136.12262	100.0
137.13216	102.0
143.08441	105.0
145.10155	647.0
147.11725	895.0
148.1236	171.0
149.09828	169.0
149.13292	720.0
150.13632	114.0
155.08777	108.0
157.10139	178.0
159.11697	655.0
160.11996	92.0
161.09233	85.0
161.13274	975.0
163.14771	315.0
164.11234	87.0
164.15158	100.0
167.1042	184.0
171.11792	285.0
172.12016	96.0
173.10092	77.0
173.13345	573.0
174.13725	133.0
175.11005	109.0
175.1488	555.0
177.16397	157.0
179.10583	141.0
181.12111	169.0
185.13217	261.0
187.14999	388.0
188.15514	127.0
189.12657	106.0
189.16425	351.0
193.12584	93.0
195.13423	207.0
197.13234	227.0
199.14809	327.0
201.12927	92.0
201.16432	578.0
202.16707	86.0
203.14339	124.0
203.17656	99.0
207.13817	124.0
209.13263	76.0
211.15155	144.0
213.16316	198.0
215.14304	153.0
215.17935	638.0
216.18028	139.0
217.16019	81.0
217.1951	76.0
221.15318	210.0
225.16176	146.0
227.18048	124.0
229.1579	177.0
229.19333	81.0
231.13824	151.0
231.17409	143.0
233.15294	551.0
234.15544	116.0
235.16801	213.0
243.17641	90.0
247.16965	485.0
249.18309	95.0
253.19518	216.0
259.17151	85.0
261.18454	295.0
263.18939	86.0
265.1954	120.0
271.2052	114.0
281.22595	271.0
283.24249	529.0
284.24832	116.0
287.20255	283.0
289.21878	102.0
295.24362	82.0
305.22421	192.0
307.23969	358.0
323.23871	318.0
324.24402	95.0
325.25357	446.0
341.2471	545.0
342.25452	104.0
343.26352	1967.0
344.26968	168.0
359.24524	90.0
361.2392	93.0
361.28708	85.0
447.24384	92.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BJ
PEPMASS=361.2744
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -34.0048; buddy atomic difference: -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BJ
SCANS=2207
ADDUCT=[M+H]+
EXACTMASS=360.2671002
FORMULA=N/A
SPLASH=splash10-006x-0579000000-0eed1a0f52803888e28e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08603	66.0
105.07131	19.0
107.08509	12.0
109.10398	20.0
114.59318	14.0
119.08387	24.0
120.08952	31.0
121.10459	64.0
132.0112	21.0
133.08711	30.0
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140.00928	35.0
145.10231	45.0
146.03055	61.0
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157.09918	26.0
159.11681	28.0
160.04811	20.0
161.11671	29.0
168.06064	32.0
169.09718	20.0
171.12108	71.0
173.00874	18.0
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180.95746	30.0
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186.13544	24.0
187.12015	17.0
187.14911	26.0
190.12773	20.0
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193.15144	23.0
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196.09476	19.0
201.16339	20.0
207.1385	24.0
209.12802	30.0
211.20705	16.0
214.04843	40.0
215.17883	64.0
216.14256	30.0
216.18591	30.0
229.15321	63.0
231.09425	19.0
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233.14235	30.0
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235.14426	30.0
240.05916	19.0
240.09511	24.0
241.15808	28.0
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249.00851	24.0
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250.17102	32.0
251.19418	18.0
252.20293	19.0
253.19498	21.0
254.1124	35.0
255.13594	26.0
256.1297	20.0
256.17117	33.0
258.02527	23.0
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260.91122	26.0
265.08554	22.0
265.13519	24.0
265.18405	16.0
267.116	17.0
270.15588	32.0
270.27457	25.0
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272.21667	32.0
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280.11929	46.0
281.22937	70.0
283.20996	22.0
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284.23083	19.0
285.12537	28.0
287.14087	20.0
289.21606	56.0
294.14923	21.0
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296.13925	22.0
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297.22382	23.0
297.63651	29.0
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300.19693	14.0
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311.25513	20.0
316.14252	20.0
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325.25415	83.0
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342.30139	12.0
343.20358	25.0
343.26187	288.0
343.3942	12.0
343.44919	12.0
343.72394	22.0
343.89734	22.0
344.2637	77.0
344.7601	16.0
345.27332	30.0
353.20892	31.0
354.38702	28.0
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359.23862	85.0
359.29742	26.0
359.7323	66.0
360.14557	20.0
360.23074	19.0
360.2662	53.0
360.33624	20.0
360.71356	23.0
361.24799	61.0
361.276	60.0
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362.14664	14.0
362.78906	11.0
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407.09747	16.0
468.37308	47.0
471.20633	15.0
495.24179	18.0
516.37366	14.0
567.48022	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BK
PEPMASS=366.921539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -28.3577); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BK
SCANS=2208
ADDUCT=[M+H]+
EXACTMASS=365.914239306641
FORMULA=N/A
SPLASH=splash10-066s-0159000000-c222df803ba6da5a6eeb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
88.88947	4.2
96.2043	5.5
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100.01219	7.5
113.11552	8.6
117.07283	10.3
129.96198	15.8
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157.20529	7.6
160.1669	6.8
167.11462	6.7
168.2692	5.8
169.32581	6.8
170.12817	7.1
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180.10149	5.5
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183.15695	9.6
187.00443	10.6
191.93997	6.7
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199.99011	2.7
204.25696	2.7
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207.11734	8.8
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211.11795	9.1
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214.15961	7.8
219.26038	7.8
220.12906	13.1
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222.0921	9.8
223.07913	3.7
224.41199	2.5
228.34283	11.9
230.10672	12.5
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234.13309	15.6
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237.13364	6.3
238.22733	4.0
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241.15225	2.4
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244.2731	3.8
245.23602	9.7
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251.36465	7.0
252.19226	5.8
253.21429	11.7
254.09271	9.1
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263.21646	41.4
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266.13364	13.6
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272.36658	4.3
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280.15536	12.6
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282.32132	4.0
283.306	29.6
284.37366	118.0
285.1951	49.0
287.10745	4.8
289.28113	29.7
292.13098	10.4
293.1759	6.5
294.08707	8.9
295.17014	56.2
296.10513	32.0
299.23358	32.4
300.33444	5.1
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304.30997	7.8
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306.28064	41.3
307.12424	148.8
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319.29776	6.3
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322.17899	54.6
323.2413	113.9
324.29028	44.5
325.34637	20.1
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333.30316	7.0
335.24988	3.9
336.34293	7.1
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339.14478	39.8
340.38794	31.1
347.26166	5.3
348.35117	53.5
349.31949	185.9
350.30377	14.0
358.19437	2.9
366.33966	161.3
367.41327	259.0
621.25409	31.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BL
PEPMASS=367.158936
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -28.1203; sirius atomic difference: -4C, -14H, 1Cl, 1F, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BL
SCANS=2209
ADDUCT=[M+H]+
EXACTMASS=366.151635546875
FORMULA=N/A
SPLASH=splash10-000i-0196000000-77d073c0f2038e86ca42
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
96.9838	5.5
112.9521	6.9
126.90929	5.5
139.06671	25.4
149.25876	10.4
158.9509	11.2
169.04828	9.8
173.03635	5.3
180.96021	7.1
197.33057	5.5
203.13019	9.2
207.09268	3.5
211.15173	4.2
213.28397	1.7
218.1192	2.3
225.31131	4.1
229.59128	5.4
233.39133	3.3
234.19489	2.7
235.26813	10.7
240.103	5.4
245.09412	14.1
247.23764	6.7
256.27112	4.7
259.33282	10.3
263.06165	14.8
269.26389	4.1
277.34464	9.0
279.1524	22.7
281.23468	17.0
282.95651	4.6
284.50629	36.6
285.19995	234.3
289.12228	8.1
290.66177	13.8
293.41586	7.5
299.18454	31.8
305.22629	10.7
306.24753	3.2
307.05176	110.2
309.19864	5.6
313.4664	10.8
321.21484	17.1
323.24805	86.5
324.08179	15.5
325.40775	4.0
326.32977	4.8
331.24286	3.3
335.02502	3.8
337.32062	4.5
339.17972	6.1
349.13174	44.4
351.112	3.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BM
PEPMASS=367.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -28.0162; sirius atomic difference: 2C, -4H, -3O; buddy atomic difference: 2C, -4H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BM
SCANS=2210
ADDUCT=[M+H]+
EXACTMASS=366.2557
FORMULA=N/A
SPLASH=splash10-014j-2933000000-ab57163e3bf22cb3d444
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05472	17785.7
57.07033	10964.6
67.05463	21305.0
69.07019	42001.5
71.09145	4077.0
79.05445	6917.6
81.06999	86633.8
83.08569	42018.9
85.06503	5850.9
91.05437	8416.3
93.06994	30128.2
95.04922	15179.2
95.08547	132896.8
97.06463	15679.1
97.10117	22473.0
105.06974	30936.4
107.08553	43657.5
109.06512	10089.3
109.10114	109861.0
111.08031	6578.7
111.11646	10998.9
117.06952	12716.1
119.08544	65641.5
121.06516	5171.1
121.10104	55751.2
123.0439	6987.1
123.08027	44834.1
123.11668	57673.7
125.09613	6748.9
129.06989	8624.8
131.08562	39317.4
133.10103	38328.9
134.73955	4856.7
135.08038	10254.2
135.11681	34781.0
137.05948	23148.9
137.09584	11018.4
137.13232	30640.0
143.08554	31911.2
145.06401	6489.5
145.10117	59038.3
147.08029	79644.8
147.11682	34940.0
149.05959	11323.3
149.09616	26507.2
149.13261	33284.6
151.11104	7011.3
151.14836	20570.6
155.08536	14718.5
157.10121	44677.0
159.08029	12091.7
159.11678	42558.3
160.46596	4682.0
161.09621	31563.7
161.13242	18611.1
163.07516	14938.9
163.11179	21467.6
163.14821	46222.0
165.16325	4478.7
169.10175	22789.4
171.11653	46687.5
173.09621	19745.5
173.13275	37770.4
175.11179	9285.7
175.14767	26653.8
177.09027	10008.0
177.12762	9585.4
177.16359	80343.2
183.08052	5349.1
183.11693	24976.8
185.0963	5262.7
185.13237	32060.6
187.11121	13946.1
187.14752	27142.8
189.09026	23842.1
189.12727	25386.2
189.16402	34478.9
191.10623	45513.7
191.1423	7080.1
191.17981	15920.2
193.10132	4796.4
195.1162	8676.2
197.09583	12956.4
197.13306	22289.5
199.11151	7713.0
199.14798	16184.9
200.11829	4417.3
201.09009	17313.8
201.12724	17881.9
201.16417	25571.2
203.10571	11058.9
203.14272	16768.9
203.17928	29613.9
205.1207	6024.1
205.19452	23292.3
207.11775	5745.6
209.13243	12533.4
211.11139	6897.6
211.14763	19282.3
213.1274	6815.4
213.16327	14485.2
215.10748	23161.2
215.14261	34180.4
215.17896	13850.3
217.12306	5239.4
217.15852	14561.1
217.19536	7451.5
221.13354	6115.9
223.14841	13160.9
225.16405	8603.0
227.14227	9424.6
227.179	12112.1
229.12241	14022.4
229.15767	27993.2
229.1954	15842.3
237.16315	5165.8
239.17935	11912.0
241.15796	7548.6
241.19476	8358.8
243.13754	9729.6
243.17459	16568.2
243.21054	12276.7
243.40048	4334.3
245.22525	5959.4
251.17979	6011.3
253.15878	8114.3
253.19501	10822.9
255.17383	8968.2
257.15363	9188.7
257.18872	11468.2
257.22531	7032.1
262.80325	4691.6
265.15823	8309.9
265.19699	10175.6
267.21057	8378.8
269.19012	10570.4
279.17398	12419.0
279.21017	11255.4
281.22626	9950.4
283.17017	6673.6
283.20679	10643.9
283.23996	9989.5
293.18912	8385.6
293.22229	6185.6
297.18423	9710.3
297.22055	6267.6
305.22501	6246.6
306.23495	5850.0
307.20782	4942.2
307.24182	13790.8
309.22278	7475.8
309.25735	13698.1
321.25867	6138.7
323.23721	11827.0
323.27249	9534.9
324.24457	9543.0
325.25165	17979.3
331.24149	5367.5
339.26578	5823.7
349.25156	54937.8
349.29047	32904.9
367.26224	298237.2
367.30051	149971.4
385.43317	4836.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BN
PEPMASS=369.241498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -26.0377; sirius atomic difference: 1C, -6H, -2O; buddy atomic difference: 1C, -6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BN
SCANS=2211
ADDUCT=[M+H]+
EXACTMASS=368.234198167001
FORMULA=N/A
SPLASH=splash10-0gc0-2956000000-31b0944e7cc3e592433b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.64903	1024.6
55.05486	2690.0
57.07057	9497.6
57.07295	1059.4
60.04504	1803.7
67.05482	10776.8
67.66821	1018.5
69.03423	2256.3
69.07076	9563.9
70.06564	1498.5
71.04984	1491.7
71.08629	10632.2
72.08104	1690.9
74.89634	1341.1
79.05454	5739.7
81.07025	30334.9
83.04894	1658.0
83.08559	16288.9
84.08131	1888.0
85.06532	2251.3
85.10104	4622.5
90.05461	1386.8
91.0541	2946.4
92.6588	4518.7
93.07053	15827.5
95.04894	1480.2
95.08588	41413.6
97.1012	8249.3
99.04465	1341.2
99.08018	5164.9
101.05957	1517.1
105.06969	19742.6
107.08595	31768.7
109.06462	1387.2
109.10133	32400.3
111.08088	3035.4
111.11753	5686.2
113.09538	1438.8
115.03869	2505.7
117.06976	2075.8
119.08609	22042.6
121.06512	2158.5
121.10053	26074.6
123.0797	6802.5
123.11719	13683.7
125.09588	2045.1
125.13171	1558.8
129.05418	1737.5
129.06949	1976.9
131.0856	15349.7
131.82181	1180.6
133.10158	25587.6
135.08054	2023.5
135.11626	27357.7
137.09503	2732.5
137.13158	2738.9
139.07402	1248.6
143.08484	7332.6
145.1008	31824.4
147.08028	1685.0
147.1158	39517.3
148.11938	1696.5
149.09535	2871.9
149.13126	16001.3
151.07454	1358.1
151.11153	2114.8
155.06871	2330.9
155.08519	2398.9
157.10112	16590.3
159.08066	1580.6
159.1167	45181.9
161.09576	6812.4
161.13248	36827.5
163.11186	2163.5
163.14719	10693.0
169.0878	1700.6
169.10031	4614.2
171.11613	13904.7
173.09688	2619.6
173.13152	23529.1
175.05946	1496.4
175.11203	16340.2
175.14706	16947.0
177.09137	1454.0
177.16292	1659.4
179.10657	2608.0
181.10086	1576.3
181.12398	1612.3
183.117	8421.8
185.13329	9908.6
187.11053	1826.9
187.14917	11935.7
189.08987	2115.7
189.12688	6469.8
189.16388	6484.9
191.1058	7555.2
191.14088	1790.3
195.10121	2485.8
195.11673	2287.6
197.13272	18694.3
199.1483	23830.0
200.15448	1403.9
201.12752	7876.4
201.16269	6401.0
203.10599	1824.9
203.18016	5480.7
207.10066	3065.0
209.13084	5788.6
211.14735	18611.5
213.12828	2737.8
213.16365	22113.7
215.14322	6384.8
215.17825	10142.3
217.1595	1342.8
221.11581	5771.5
223.14728	2176.1
225.12675	2652.4
225.16217	14586.5
227.14243	6278.8
227.1785	9187.4
229.15901	6489.3
229.19521	4792.3
235.14998	2410.2
237.16345	2608.1
239.14326	2201.7
239.17778	9732.2
241.15863	6557.5
241.19415	6958.1
243.13927	9297.1
243.17444	1375.4
243.2104	2988.8
247.13141	1369.8
249.16299	2725.1
251.17821	5433.9
252.18549	2207.5
253.16064	1448.4
253.19502	9217.4
254.20274	39094.6
254.22986	1195.4
255.13573	1558.9
255.20877	15225.9
257.15356	2348.2
257.22787	1613.4
259.24298	2182.6
261.14566	6342.1
267.17151	1924.2
269.15393	2814.9
269.19162	2024.1
273.147	4197.8
273.25836	1814.2
275.16614	1964.1
277.21652	2012.9
279.21021	2010.3
281.15842	1677.1
281.19418	2774.6
281.2254	72653.2
281.25232	1256.1
282.23007	1844.0
283.16772	1613.0
287.16336	20481.8
287.27002	2603.7
291.21213	2971.6
295.16864	2191.0
295.24081	2287.3
299.16214	1608.8
301.17941	7880.1
305.22501	35405.7
307.24286	2947.3
310.30975	1690.7
313.18002	11437.5
315.2092	2050.4
322.27332	2753.0
323.19711	2080.9
323.2359	46970.7
327.19595	2120.7
328.06772	1476.4
333.22183	36653.2
334.27469	1574.8
341.24469	6808.7
351.23352	106796.1
351.27737	1347.9
352.23468	1860.3
352.28485	4823.7
368.34067	2359.1
369.24069	204805.8
369.29456	1518.8
369.34927	24501.3
370.24539	2828.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BO
PEPMASS=369.241481
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -26.0377; sirius atomic difference: 1C, -6H, -2O; buddy atomic difference: 1C, -6H, -2O); potential ISF; spectral match to CCMSLIB00005464811, "(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BO
SCANS=2212
ADDUCT=[M+H]+
EXACTMASS=368.23418093
FORMULA=N/A
SPLASH=splash10-00xr-0659000000-94843dea34ae53bd1120
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05547	30.0
81.0715	76.0
83.04571	30.0
89.05689	31.0
93.07454	46.0
95.08688	35.0
97.06618	136.0
99.04197	26.0
104.3793	36.0
107.08292	52.0
109.0658	192.0
109.46376	25.0
110.10783	29.0
113.06293	17.0
119.08404	38.0
121.06317	66.0
123.08218	160.0
126.43767	41.0
128.058	30.0
129.06938	44.0
131.08578	89.0
132.08614	24.0
133.06435	24.0
133.10461	79.0
133.22655	34.0
133.98569	27.0
135.11852	19.0
142.07277	28.0
143.08876	75.0
145.06445	32.0
145.10211	327.0
146.10504	24.0
147.11647	74.0
149.09935	47.0
150.10048	19.0
153.09462	33.0
155.07481	20.0
156.09323	53.0
157.10355	33.0
158.11447	26.0
159.05896	20.0
159.1181	65.0
161.09566	46.0
161.13574	23.0
163.11244	216.0
165.07092	24.0
169.10646	83.0
171.08002	22.0
171.12183	60.0
173.05167	17.0
173.09021	20.0
173.1351	42.0
175.11038	31.0
175.1571	32.0
179.10435	21.0
180.08116	25.0
180.09647	36.0
181.10663	73.0
182.11235	28.0
183.12059	50.0
183.23323	22.0
184.12184	33.0
185.13121	85.0
187.1497	66.0
189.16902	33.0
191.09187	28.0
194.1088	16.0
195.11703	97.0
196.12622	42.0
197.13568	121.0
198.13617	57.0
199.02866	19.0
199.11096	21.0
199.15047	239.0
200.11636	25.0
200.16049	96.0
201.12732	51.0
201.16312	20.0
203.08449	16.0
203.14583	28.0
204.093	20.0
205.06485	20.0
205.8412	22.0
206.10939	45.0
209.13113	82.0
210.13426	16.0
211.15102	218.0
212.15398	105.0
213.13066	58.0
213.16695	172.0
214.17128	74.0
215.11749	17.0
215.14714	29.0
215.18501	46.0
216.1812	24.0
217.16316	19.0
221.13326	26.0
223.14961	41.0
225.12939	53.0
225.15869	87.0
225.18488	29.0
226.16766	20.0
227.14337	83.0
229.16083	67.0
233.15256	27.0
237.12407	31.0
237.16374	50.0
239.14609	32.0
239.18661	25.0
243.17413	29.0
246.16029	23.0
248.15613	26.0
249.17467	29.0
251.17506	32.0
255.16595	48.0
258.19781	16.0
259.15433	20.0
261.1597	26.0
262.13574	25.0
263.17337	24.0
265.16281	60.0
265.18988	34.0
265.94702	19.0
266.20016	27.0
270.20346	26.0
274.93793	21.0
276.76343	18.0
277.13809	46.0
277.20071	19.0
280.18558	60.0
281.18781	33.0
281.23062	87.0
282.09338	27.0
283.26071	50.0
286.203	37.0
286.41486	19.0
291.11633	24.0
293.18814	58.0
294.1843	23.0
295.16101	29.0
295.21436	25.0
296.13574	20.0
302.20706	32.0
304.22012	49.0
305.18677	21.0
305.23364	60.0
306.23227	111.0
307.03946	22.0
307.20227	22.0
307.23288	17.0
309.15591	28.0
309.22348	79.0
311.20132	94.0
312.15906	24.0
312.20709	23.0
313.19894	27.0
316.19907	25.0
318.20081	23.0
323.23651	1064.0
324.24304	263.0
325.21176	65.0
333.2197	172.0
333.95142	23.0
334.23486	29.0
335.2334	27.0
338.21704	22.0
341.24924	35.0
343.14008	28.0
348.43042	42.0
348.49994	21.0
351.23441	280.0
352.23956	65.0
354.2244	26.0
361.1524	26.0
367.24408	29.0
367.61075	23.0
368.2132	45.0
369.24304	1518.0
369.31924	21.0
370.20209	39.0
370.2468	317.0
371.24094	27.0
372.27963	26.0
383.77255	31.0
389.21277	23.0
462.23111	32.0
532.74213	20.0
542.00677	24.0
562.02124	55.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BP
PEPMASS=369.241635
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -26.0376; sirius atomic difference: 1C, -6H, -2O; buddy atomic difference: 1C, -6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BP
SCANS=2213
ADDUCT=[M+H]+
EXACTMASS=368.234334602165
FORMULA=N/A
SPLASH=splash10-066r-0933000000-536caee6b85a8fa97c0d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05428	2182.1
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119.08533	14156.1
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121.10126	18829.7
123.08081	7018.8
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143.08542	2456.9
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149.09607	22495.7
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157.10088	7379.9
159.07947	1709.0
159.11711	15624.4
161.09615	11095.5
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163.11174	8425.5
169.10048	2629.6
171.11636	14035.6
173.0959	2058.0
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175.11186	8487.7
175.14778	1826.3
177.12746	3730.1
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183.11655	3123.3
185.13289	10045.9
187.11226	8238.6
187.14845	12381.0
189.1273	16736.3
193.10051	1905.1
195.11882	1994.1
197.13261	4069.1
199.11142	3240.3
199.14746	6339.5
201.12733	3154.9
203.1436	19654.9
205.15845	3131.7
209.13252	6903.8
211.14813	8469.5
213.12802	2960.8
215.10834	1796.9
215.14299	7989.8
221.13181	2873.5
221.15318	5977.4
225.1277	2538.8
225.16338	3781.6
227.14363	2713.6
229.15866	3084.2
231.13672	1838.7
235.14856	2650.0
237.12782	1879.1
237.16328	2631.7
239.14302	3059.7
239.17976	3528.4
241.15855	2247.9
249.1626	2972.3
251.14325	3780.2
251.18066	2211.8
252.81905	1994.8
253.15826	2202.0
265.15924	2208.6
265.19598	2587.1
267.17621	3403.0
267.20923	2349.4
279.17563	2377.2
281.19009	3396.5
281.22562	3305.1
291.17828	1662.4
291.21014	7902.0
293.1889	2921.5
305.18997	1871.4
305.22427	1613.3
309.18793	4459.0
309.22083	25816.0
323.20172	3381.0
323.23761	7220.6
327.23148	25064.3
333.22025	3664.4
341.21292	2083.1
351.19589	1676.8
351.23303	17759.4
369.20477	31072.6
369.24283	44005.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BQ
PEPMASS=369.241664
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -26.0375; sirius atomic difference: -4C, -6H, 2N; buddy atomic difference: 1C, -6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BQ
SCANS=2214
ADDUCT=[M+H]+
EXACTMASS=368.23436447
FORMULA=N/A
SPLASH=splash10-00di-1839000000-1bedbe8f9c5754775333
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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138.05536	57.0
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142.0322	33.0
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148.08392	34.0
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153.0685	65.0
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157.0975	104.0
159.11649	93.0
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356.70041	22.0
361.13165	18.0
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368.16727	25.0
368.70032	19.0
369.18817	130.0
369.24207	346.0
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370.20264	628.0
370.24774	110.0
370.35046	11.0
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371.1889	29.0
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372.19293	35.0
373.29538	11.0
410.26224	22.0
485.0831	39.0
488.18201	20.0
549.23932	21.0
603.26245	22.0
1577.27209	62.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BR
PEPMASS=369.24162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -26.0376; sirius atomic difference: -4C, -6H, 2N; buddy atomic difference: 1C, -6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BR
SCANS=2215
ADDUCT=[M+H]+
EXACTMASS=368.23432004
FORMULA=N/A
SPLASH=splash10-01b9-0439000000-6be97097ecc1dac29844
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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87.2291	18.0
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101.05926	32.0
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119.04572	27.0
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367.32718	21.0
368.20126	16.0
369.14859	21.0
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370.23853	73.0
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370.32791	25.0
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389.21585	70.0
392.28156	38.0
461.23663	28.0
477.96927	19.0
539.02032	22.0
582.00092	16.0
586.97284	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BS
PEPMASS=369.242125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -26.0371; buddy atomic difference: 1C, -6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BS
SCANS=2216
ADDUCT=[M+H]+
EXACTMASS=368.23482476
FORMULA=N/A
SPLASH=splash10-00xr-1958000000-be7f7701fcc0d0b0534b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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82.06407	35.0
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370.25214	191.0
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373.69589	22.0
442.2811	27.0
443.24524	36.0
547.29205	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BT
PEPMASS=369.242581
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -26.0366; sirius atomic difference: 1C, -6H, -2O; buddy atomic difference: 1C, -6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BT
SCANS=2217
ADDUCT=[M+H]+
EXACTMASS=368.23528059
FORMULA=N/A
SPLASH=splash10-01b9-0349000000-a1a1b6369299034ac2e6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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96.08859	30.0
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236.15071	30.0
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248.14911	33.0
248.92393	22.0
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277.19165	25.0
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281.22888	59.0
290.19891	24.0
295.19962	16.0
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299.19977	29.0
305.22595	45.0
306.88995	25.0
311.20026	63.0
312.1871	24.0
314.21921	22.0
318.19531	29.0
323.07562	19.0
323.2016	53.0
323.23743	457.0
323.29962	25.0
323.91727	28.0
324.22925	121.0
333.18475	32.0
333.21994	148.0
335.2334	28.0
341.49695	16.0
349.22754	38.0
351.23416	183.0
352.24002	21.0
353.23929	22.0
367.16785	42.0
369.1933	43.0
369.24084	928.0
370.1778	21.0
370.24631	250.0
371.24963	21.0
371.29526	30.0
481.98868	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BU
PEPMASS=369.242926
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -26.0363; sirius atomic difference: 1C, -6H, -2O; buddy atomic difference: 1C, -6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BU
SCANS=2218
ADDUCT=[M+H]+
EXACTMASS=368.235626294047
FORMULA=N/A
SPLASH=splash10-0gb9-1449000000-5fe3d2903e86123b149a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05468	1110.4
56.09569	983.2
64.41223	1112.6
67.05436	2061.1
81.07017	5951.5
83.08532	2057.4
85.06483	1614.3
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93.07005	6872.4
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99.04419	2192.9
105.06977	2875.2
107.08556	6626.8
109.10122	5269.0
119.08572	2545.6
121.10123	2683.3
123.08067	1702.0
125.09686	1079.8
131.08525	2544.7
133.10149	2285.7
135.11722	1180.2
139.86938	998.7
143.08554	2121.9
145.10188	5500.5
147.07996	1331.2
147.11702	2003.3
157.10158	2233.1
158.74763	1382.7
159.08054	1581.9
159.11685	5280.2
168.09293	1103.7
169.10089	1631.4
171.11707	6650.7
173.13254	1596.8
175.11217	2106.7
181.10088	1767.4
183.11731	2826.2
185.13322	2088.4
188.43581	1184.5
195.11755	1938.8
197.13277	5941.7
199.14906	4784.7
201.16505	1502.8
207.06526	1541.3
209.13281	7166.4
210.09084	1654.5
211.14874	4708.2
213.12791	4302.2
215.14293	2172.6
223.14937	2644.2
225.12724	1519.6
225.16391	2185.7
227.14336	8287.1
229.1584	1894.0
235.14911	1347.2
237.16495	1514.5
239.14259	1692.6
241.12151	1616.5
241.15877	4646.6
243.138	1424.4
245.15453	2666.0
249.16402	2113.6
251.18019	1489.4
253.19623	12941.6
259.1705	2207.6
279.17465	1345.9
281.22665	9714.1
291.17798	1490.2
305.22653	5068.4
309.18524	1842.0
315.21204	2713.8
323.23822	5185.0
333.22192	19442.6
341.24762	2354.6
351.23285	40569.4
369.24335	77499.6
370.24738	6540.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BV
PEPMASS=369.242978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -26.0362; sirius atomic difference: 1C, -6H, -2O; buddy atomic difference: 1C, -6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BV
SCANS=2219
ADDUCT=[M+H]+
EXACTMASS=368.23567807
FORMULA=N/A
SPLASH=splash10-00xr-0947000000-b4f18489aa4798727e40
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0536	32.0
81.06721	24.0
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105.07114	80.0
106.07668	41.0
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115.05734	31.0
119.0861	140.0
121.10151	79.0
122.41286	41.0
123.0764	75.0
124.12071	27.0
128.0648	135.0
129.05313	28.0
129.07266	58.0
131.08475	188.0
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133.10129	128.0
135.0833	36.0
135.11977	57.0
137.05965	34.0
140.05074	47.0
141.06941	26.0
142.0778	69.0
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144.0891	22.0
145.10028	38.0
146.104	60.0
147.03645	37.0
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147.09654	12.0
151.07239	36.0
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155.08627	39.0
157.10324	164.0
158.07097	22.0
159.07986	22.0
159.11867	115.0
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168.06219	29.0
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171.11539	69.0
172.12564	28.0
173.09952	26.0
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174.02196	16.0
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175.15221	26.0
176.15065	25.0
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180.08423	33.0
183.1188	33.0
184.12456	63.0
185.02866	24.0
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186.13942	32.0
187.14902	21.0
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191.1107	28.0
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194.50305	13.0
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198.10043	21.0
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215.14412	55.0
221.14525	35.0
223.11131	36.0
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225.16461	40.0
227.12636	33.0
227.20879	24.0
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230.11029	58.0
231.1418	29.0
235.15436	36.0
237.10107	28.0
237.1286	49.0
237.16406	39.0
239.18745	27.0
241.1557	61.0
245.12648	25.0
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248.13281	25.0
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255.17934	43.0
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263.17694	129.0
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265.17453	29.0
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273.18179	38.0
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277.1871	25.0
277.35016	25.0
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286.19186	31.0
291.17502	30.0
291.20883	31.0
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293.18729	33.0
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295.21384	32.0
305.22568	25.0
307.14676	23.0
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309.17102	25.0
309.21667	32.0
309.246	35.0
310.16028	31.0
310.18509	60.0
311.20419	49.0
311.29684	23.0
322.20285	18.0
323.24048	385.0
324.24173	247.0
325.21744	29.0
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333.21411	104.0
338.20532	17.0
340.04739	32.0
342.10477	25.0
347.298	21.0
350.20749	33.0
350.27203	25.0
351.23495	179.0
352.2019	35.0
352.2261	54.0
366.21652	26.0
367.16782	47.0
367.19876	47.0
367.27884	11.0
368.13885	31.0
368.21326	19.0
368.27234	13.0
369.10867	36.0
369.19037	101.0
369.24048	505.0
369.50668	20.0
370.20032	85.0
370.24533	359.0
371.18539	17.0
371.2417	76.0
372.30789	25.0
373.08133	40.0
458.02463	31.0
480.18298	20.0
995.47498	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BW
PEPMASS=370.33479
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -24.9444; buddy atomic difference: -1C, 5H, 1N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BW
SCANS=2220
ADDUCT=[M+H]+
EXACTMASS=369.32748967
FORMULA=N/A
SPLASH=splash10-0ab9-0669000000-38b1953fba3b6054b17e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.071	91.0
106.08975	610.0
107.03792	93.0
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109.08199	90.0
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121.11133	75.0
123.11021	95.0
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135.58963	56.0
136.12393	93.0
141.14066	100.0
153.05942	55.0
166.13658	52.0
166.97301	60.0
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173.12317	87.0
177.91199	30.0
185.11902	51.0
187.09908	82.0
188.14265	61.0
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199.07007	88.0
203.05763	54.0
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219.08398	66.0
219.12172	52.0
219.19551	53.0
229.09492	55.0
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232.04132	61.0
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238.19235	75.0
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245.09235	83.0
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246.00311	87.0
249.49159	26.0
251.15236	74.0
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368.27707	97.0
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370.08127	88.0
370.33081	259.0
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371.34515	115.0
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372.41147	93.0
373.19308	66.0
373.21933	80.0
373.3735	80.0
375.9649	48.0
457.96976	67.0
552.29742	32.0
561.97467	60.0
571.30524	53.0
582.00726	52.0
655.74457	56.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003BX
PEPMASS=371.257815
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -24.0214; sirius atomic difference: 1C, -4H, -2O; buddy atomic difference: 1C, -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BX
SCANS=2221
ADDUCT=[M+H]+
EXACTMASS=370.25051505
FORMULA=N/A
SPLASH=splash10-0002-0974000000-5a48624bef3516d2d44c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=28.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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BEGIN IONS
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PEPMASS=371.260317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003BZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003BZ
SCANS=2223
ADDUCT=[M+H]+
EXACTMASS=370.25301724
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1378.14941	248.0
1384.75488	224.0
1395.67773	168.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003C2
PEPMASS=373.273998
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -22.0052; sirius atomic difference: 1C, -2H, -2O; buddy atomic difference: 1C, -2H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003C2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003C2
SCANS=2226
ADDUCT=[M+H]+
EXACTMASS=372.266697589632
FORMULA=N/A
SPLASH=splash10-0ab9-1967000000-d9470238449b7336771b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.22129	1550.2
69.89475	1471.0
76.34018	1489.8
79.38351	1273.2
80.4602	1258.4
81.07005	5387.1
83.0858	1981.7
93.0703	3276.8
94.99497	1508.4
95.08559	5316.5
105.06924	2204.5
105.11958	1551.9
106.09591	1418.0
107.08533	6630.8
107.32133	1745.0
109.10103	2434.8
119.08513	4519.8
121.10048	3949.2
131.08467	3684.1
133.1002	5806.7
135.11549	2467.0
145.10091	4230.2
147.11589	4866.5
149.09552	1838.9
149.1324	3713.2
157.10143	4814.5
159.11696	8368.9
161.09586	2263.4
161.13255	5121.7
169.10075	3267.0
171.11655	12588.1
173.13205	4694.2
175.14752	1615.7
179.10506	2048.0
182.53329	1609.7
185.13153	6613.4
187.14713	3520.2
193.01718	1668.8
194.80399	1532.5
195.11526	3095.2
197.13086	2820.9
199.1463	7428.3
209.13387	2122.6
213.12691	15247.5
213.16295	9658.3
215.1427	1900.5
218.03671	1611.4
221.15718	1496.0
225.16335	1641.1
227.14511	2222.5
227.17984	2142.9
239.2113	2618.2
241.19406	2488.1
245.17903	3730.8
261.13788	1639.2
261.20236	2141.5
273.20444	2265.5
279.22052	8687.0
281.23547	20401.1
295.24228	3407.5
305.22696	7876.1
313.21512	1985.9
323.237	20385.8
350.40262	1919.1
355.26373	56545.2
373.19824	3065.1
373.27481	9178.1
399.25204	1801.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003C3
PEPMASS=373.275545
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -22.0037; sirius atomic difference: 1C, -2H, -2O; buddy atomic difference: 1C, -2H, -2O); potential ISF; spectral match to CCMSLIB00005464675, "(4R)-4-((1R,3S,5S,7R,9S,10S,13R,14S,17R)-1,3,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003C3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003C3
SCANS=2227
ADDUCT=[M+H]+
EXACTMASS=372.26824455
FORMULA=N/A
SPLASH=splash10-0bta-0931000000-6f2d6c9df34dd4580693
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05603	171.0
79.05492	370.0
81.07095	900.0
82.07163	81.0
83.08556	83.0
85.06644	263.0
91.05535	803.0
93.07085	1362.0
95.05015	239.0
95.08611	1122.0
96.08929	96.0
97.06454	381.0
97.1017	171.0
99.0449	535.0
101.06208	347.0
105.07093	2189.0
106.07299	244.0
107.08588	2342.0
108.0902	167.0
109.0655	211.0
109.10281	1106.0
110.10418	179.0
111.08003	145.0
113.0608	157.0
115.05487	77.0
117.07082	394.0
118.07333	91.0
119.08611	1910.0
120.09046	330.0
121.06866	82.0
121.10245	1950.0
122.10529	283.0
123.08183	495.0
123.11609	456.0
124.08477	75.0
125.05989	102.0
125.09964	175.0
127.07546	291.0
128.06277	129.0
129.07109	280.0
130.07443	82.0
131.08623	1783.0
132.08949	255.0
133.06543	88.0
133.10226	3465.0
134.10661	472.0
135.08223	400.0
135.11815	2709.0
136.12161	297.0
137.09714	480.0
139.07697	160.0
140.14195	79.0
141.06818	193.0
141.09155	151.0
142.07957	197.0
143.08652	802.0
144.09317	300.0
145.10237	2899.0
146.10794	422.0
147.08232	228.0
147.11781	5024.0
148.12091	318.0
149.09753	342.0
149.13351	1263.0
150.13524	84.0
151.07648	78.0
151.11092	294.0
151.14934	120.0
153.09119	122.0
155.08647	466.0
156.09444	150.0
157.01691	75.0
157.10194	1680.0
159.08354	170.0
159.11755	6292.0
160.12062	531.0
161.09854	385.0
161.13321	4418.0
162.10249	138.0
162.13689	560.0
163.07806	77.0
163.11287	687.0
163.14803	389.0
164.11876	119.0
164.15265	95.0
165.09438	212.0
165.12976	184.0
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375.26321	96.0
376.29037	122.0
602.02509	84.0
1403.1001	78.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003C4
PEPMASS=375.253843
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -20.0254; sirius atomic difference: -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003C4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003C4
SCANS=2228
ADDUCT=[M+H]+
EXACTMASS=374.24654349
FORMULA=N/A
SPLASH=splash10-006x-0945000000-167ebbfbbf4d5c3d7084
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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360.25339	90.0
373.24173	124.0
374.30792	103.0
376.25812	84.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003C5
PEPMASS=375.322302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -19.9569; sirius atomic difference: -3C, 4H, 2N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003C5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003C5
SCANS=2229
ADDUCT=[M+H]+
EXACTMASS=374.315001553508
FORMULA=N/A
SPLASH=splash10-00el-7934000000-3944cc851f41661d5ba0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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375.32159	6293.9
376.24976	3342.6
376.33023	2482.1
377.23026	3322.1
377.2804	8709.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003C6
PEPMASS=376.269165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -19.01; sirius atomic difference: -4C, -1H, 1N, 1O; buddy atomic difference: -4C, -1H, 1N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003C6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003C6
SCANS=2230
ADDUCT=[M+H]+
EXACTMASS=375.261865039063
FORMULA=N/A
SPLASH=splash10-00ac-5932000000-d174c32fcbda867aa065
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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173.09639	4738.4
173.11739	15659.3
173.13254	6186.1
175.07571	3497.8
175.0985	1334.6
175.11211	9171.3
175.14828	7174.0
176.14153	1375.8
177.09106	2998.4
177.12762	7949.3
177.16399	3597.5
179.1067	5110.7
179.14287	1822.5
181.10133	1646.0
181.12228	5013.2
183.11705	2918.6
185.11714	2476.9
185.13245	5186.0
187.112	4722.1
187.13292	8721.5
187.1481	5978.2
189.11229	8360.0
189.12715	4749.9
189.16396	3138.9
191.10669	2389.5
191.14285	2461.6
193.10187	1447.2
193.12238	14795.7
193.15849	2018.1
195.10178	2234.0
195.13783	7754.2
197.11711	2438.3
197.1326	4476.5
199.11212	3159.4
199.14812	4876.1
201.09096	2534.3
201.11287	2116.0
201.12729	4217.9
201.16382	1707.3
203.07245	1299.6
203.10603	2210.7
203.12788	8840.4
203.14339	3901.2
205.12279	5403.8
205.1588	5632.3
207.13805	4396.3
209.11743	2016.5
209.1535	1594.2
211.13307	3298.0
213.12773	3134.4
213.14876	2724.1
213.16385	6153.6
214.16806	2133.8
215.10722	2086.1
215.14333	3661.6
215.17975	3380.0
216.10208	6139.2
217.04976	2546.3
217.10561	5664.4
217.14378	2282.0
217.15912	3868.8
217.19527	2973.6
218.11754	10151.5
219.1386	4032.1
219.17474	1899.3
220.14177	1535.4
221.08124	2408.0
221.15387	7683.5
223.133	3593.8
223.16946	2729.5
225.14868	5797.8
225.16467	1470.9
227.14346	1565.6
227.17964	5554.0
229.12318	1717.3
229.15916	1668.1
231.13783	2774.5
231.17436	3239.6
233.15387	5657.4
233.18983	2204.2
234.14891	34829.9
234.16046	1605.3
235.15248	15486.5
235.16913	3802.7
235.20615	1981.3
237.14941	1681.1
237.1636	3651.6
241.14348	1689.2
243.17456	3537.9
245.11792	2462.4
245.15424	1720.8
245.1899	4976.9
248.1739	1750.0
249.18501	3567.9
251.14435	1727.9
251.16437	3248.6
251.17905	1984.4
253.15906	4802.5
253.19487	2096.9
255.10159	1680.9
255.1747	3568.1
257.11725	2435.8
257.19003	2132.7
259.1691	1679.4
259.2063	3277.1
261.18463	1515.3
261.2229	1386.2
262.1438	6595.2
263.14847	2629.2
263.20093	1750.1
265.17972	5817.0
271.13422	1791.1
271.16971	3811.8
273.11224	5525.2
273.18512	20922.8
274.18826	5086.9
275.12845	2938.0
275.20132	7988.2
277.18021	7273.8
277.21637	19167.2
278.18289	2065.9
278.22003	3573.4
279.19583	1952.0
279.23264	4894.3
281.22601	3768.4
285.11127	1736.6
287.20096	3343.8
289.14349	2496.4
290.18283	1655.8
291.12289	2271.6
291.19571	37268.7
292.19891	5219.9
293.21262	2383.1
295.19073	3251.9
303.23212	2260.0
304.23575	1583.4
305.17471	6607.5
305.21155	29236.5
305.22897	2706.3
305.24777	11199.8
306.21429	4848.1
306.25165	2554.5
307.22696	6104.6
309.20578	3338.1
310.27414	16942.5
311.27734	6673.7
323.18594	2510.0
323.22168	33410.1
323.23782	3027.2
323.25644	6350.1
324.22473	6769.7
324.2616	1734.2
330.24332	3373.3
339.30087	3412.7
340.30331	2055.4
341.17526	4039.2
341.1962	3226.9
341.23169	5021.3
341.2489	22355.2
342.24213	10437.5
343.24652	2177.1
346.16821	1989.5
357.31171	11971.7
358.31479	4143.3
359.18686	4748.3
359.27078	16504.9
360.18124	1999.3
360.22025	3223.8
360.25296	2050.7
375.25757	1485.2
375.32202	3516.4
376.28442	1600.2
377.19565	1780.1
377.22943	5291.0
377.25732	1967.0
377.28088	14132.5
378.23123	4801.7
378.26215	2201.1
382.37598	1485.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003C7
PEPMASS=377.001754
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.2774); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003C7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003C7
SCANS=2231
ADDUCT=[M+H]+
EXACTMASS=375.99445408
FORMULA=N/A
SPLASH=splash10-0f8a-0269030000-41c2d009092439cddc06
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
139.11974	87.0
152.97173	83.0
187.11145	70.0
203.14207	183.0
254.91927	74.0
281.23312	127.0
295.24384	108.0
298.97122	79.0
299.23734	211.0
305.22452	100.0
311.94223	73.0
313.2489	115.0
323.24197	141.0
325.04904	82.0
331.21719	145.0
341.2468	182.0
342.25479	95.0
356.22888	69.0
359.15842	72.0
500.00812	131.0
519.99219	94.0
539.99988	115.0
582.00659	131.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003C8
PEPMASS=377.266481
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0127; sirius atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003C8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003C8
SCANS=2232
ADDUCT=[M+H]+
EXACTMASS=376.259181125278
FORMULA=N/A
SPLASH=splash10-0a4l-2945000000-8675789893cc8b4864a1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.2578	904.2
51.2761	1183.8
55.05471	2051.8
59.86257	1124.3
64.08862	1038.2
67.05463	6847.5
67.10104	1204.4
68.2584	1098.6
69.07008	2714.8
77.00565	1285.5
79.05431	5959.7
81.07007	12986.7
83.08567	5250.4
84.08073	1340.1
89.64375	1317.8
91.05399	2086.4
93.06983	9040.6
93.07494	1516.8
95.08554	12412.7
105.06958	10638.7
107.08553	18873.9
109.10124	12895.4
119.0855	12785.3
121.0648	2060.1
121.10104	10865.0
123.11607	1600.5
126.09118	4761.5
131.08528	5653.3
133.10126	15616.7
134.10515	1671.7
135.11682	6552.3
137.09612	1909.0
137.15794	1281.2
139.07466	1548.8
143.08553	5009.8
144.58531	1174.0
145.10123	10212.9
147.07983	1992.6
147.11674	16200.7
147.8909	1200.2
149.09627	1660.1
149.13269	6569.9
151.11174	5275.6
153.0907	2652.9
155.08527	1329.1
157.1013	11079.3
159.11655	14375.8
161.13257	16125.6
163.11128	2210.9
163.14822	1209.1
167.10637	1516.6
168.10187	2463.0
169.10223	1842.0
171.11691	11868.6
173.09608	1605.5
173.1324	10916.9
175.11157	5312.3
175.14777	7886.3
177.12727	2932.3
179.1067	2901.9
179.1432	1340.2
180.1232	1178.4
183.11636	4735.7
185.1322	11564.3
187.14803	9850.5
189.12709	2502.6
189.16342	1524.6
191.14272	2066.8
193.1221	11628.9
195.11667	5156.4
195.13527	1395.8
197.13214	5627.7
199.14832	4918.4
203.1062	6195.7
203.14359	1393.3
209.13258	2790.2
211.11098	1680.3
211.14838	5435.3
213.12747	1979.9
213.16399	6913.3
215.1433	5649.4
219.13924	1490.1
221.15331	2657.1
223.14909	2175.7
225.16386	2099.0
227.14471	2223.2
229.15877	5897.5
231.13805	2552.1
231.17456	2561.0
233.15359	14141.4
235.16898	1458.9
237.16383	2817.3
239.10663	8414.5
241.15825	1794.8
245.15315	5414.9
247.16924	12681.2
249.16306	2298.4
251.17969	1457.7
252.12329	1857.5
269.15424	1470.3
273.16156	1505.6
281.10114	14707.0
281.15173	11649.9
281.18088	1306.7
281.22604	6564.3
287.19861	1784.2
297.22104	1976.7
299.16293	2475.3
305.22607	5665.2
309.09985	2617.0
323.2374	14149.1
341.17896	1863.3
341.20709	2710.1
341.24725	64030.1
342.2514	8222.4
345.0625	3013.6
359.18542	11665.3
359.25766	43980.9
360.2608	5018.4
377.19193	16109.5
377.21973	2564.5
377.23389	2775.0
377.27194	10499.1
378.19266	1837.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003C9
PEPMASS=377.268051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0111; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF; spectral match to CCMSLIB00005465195, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003C9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003C9
SCANS=2233
ADDUCT=[M+H]+
EXACTMASS=376.260750746697
FORMULA=N/A
SPLASH=splash10-0006-1769000000-1e2093988f2c339c1922
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.89122	2664.0
79.05482	18199.5
81.0705	43691.9
83.08614	16155.3
85.06514	5418.9
86.72779	2737.2
91.05466	21256.6
92.00893	2746.1
93.07035	50801.1
95.08044	5257.2
95.086	56739.6
95.09173	6202.5
95.34637	2813.8
97.06494	4483.1
97.10131	3390.8
105.07022	63800.2
107.08587	78549.9
109.10146	30727.4
111.08025	3596.7
117.07001	9395.3
119.08577	77875.3
121.10129	42845.7
123.11704	12343.5
125.84228	2914.3
127.07552	4760.4
129.07042	4255.8
131.0856	39528.2
133.10124	75087.8
133.1107	5654.1
135.08051	13486.2
135.11685	31025.7
137.13287	3397.3
139.07387	2772.2
143.08546	16777.8
144.11642	3073.8
145.1011	65913.9
147.11679	80228.3
149.09644	7602.8
149.13245	24528.1
151.11153	5074.4
153.09103	15258.3
157.10132	33472.7
159.11688	141247.1
161.09607	10514.6
161.13251	77527.7
163.14813	13388.3
165.09149	3812.8
165.12724	4815.7
167.10643	17581.9
169.10114	25755.2
171.11682	132178.1
173.09665	4473.0
173.13235	61404.9
175.11188	5889.6
175.14815	37544.8
177.12724	6612.0
177.16437	3574.5
179.10675	31628.8
181.10081	3451.6
181.12233	11493.8
183.1172	15059.0
185.11673	6315.4
185.1324	74059.5
187.14816	32874.3
189.1633	18697.9
191.10681	11672.9
193.1223	44232.0
195.11679	15983.6
195.13821	9019.0
197.13293	33909.0
199.14813	80089.0
201.12714	4986.0
201.16428	17919.7
203.14285	4910.7
205.12213	6568.5
207.138	13354.1
209.13235	13435.9
209.15158	7265.6
211.14766	27367.5
213.12805	104407.7
213.1636	195365.1
215.14365	20737.5
215.1797	12803.5
217.15845	3820.7
219.13838	7460.0
221.15282	6987.9
223.14795	18005.5
225.16309	13980.8
227.14381	30135.4
227.17924	30012.0
229.15929	17716.1
231.13789	86396.1
231.17274	5006.5
233.15358	52310.8
235.14732	8110.7
235.16982	7731.6
237.16354	10116.7
239.17926	19343.1
241.15848	15563.7
241.1947	15297.7
245.15358	47766.1
247.16924	46373.1
249.16306	15535.7
251.1796	6102.6
253.15895	3588.9
253.19504	8747.1
254.20265	21249.1
255.17519	5183.3
255.20976	4628.8
257.15332	5332.4
259.16885	46664.1
261.18488	4983.7
263.17993	6206.4
265.19507	3644.7
267.17419	9991.0
269.18875	4480.6
271.17004	4743.7
273.18466	10747.0
277.19574	5115.2
279.1796	2023.5
279.21045	68638.1
281.19345	10131.2
281.2262	193551.1
285.18433	14709.8
287.20175	7427.8
295.20935	5610.9
295.2413	27765.6
296.25818	3439.5
297.22299	4860.3
299.20074	19999.1
299.23215	5181.2
305.22623	95773.5
323.23688	213492.0
341.2475	1552442.2
359.25769	155724.8
377.22946	4411.4
377.26538	15187.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CA
PEPMASS=377.268015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0112; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF; spectral match to CCMSLIB00005465195, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CA
SCANS=2234
ADDUCT=[M+H]+
EXACTMASS=376.26071509252
FORMULA=N/A
SPLASH=splash10-0006-1639000000-1ad34b00ec57346005ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.33108	2550.4
81.07063	7827.3
83.0863	5851.4
91.0548	3686.5
92.70092	2172.0
93.07037	6088.4
95.0862	12209.6
101.05996	2524.8
105.07059	7840.8
107.086	10351.1
109.10154	11326.1
112.48927	2411.4
117.07072	2405.5
119.08593	8347.7
121.1015	7338.0
123.11706	3787.3
125.16484	2460.1
131.08546	5203.3
133.10172	10926.1
135.11687	5981.5
145.10147	9917.0
147.11691	9577.8
149.09668	3545.8
151.11191	3353.4
153.0909	3815.4
157.10092	6787.2
157.99739	2380.4
159.11684	13765.1
161.13243	10080.2
163.14755	3330.7
171.11658	13078.0
172.13269	2494.0
173.13254	7047.2
175.14803	3510.3
185.13173	11392.7
187.1496	2850.2
193.12271	7064.1
195.11749	2938.5
197.13271	5150.9
199.14804	9126.0
207.13831	3681.3
213.12776	11095.3
213.16399	25689.9
225.16342	2820.5
227.17979	5315.9
229.15887	2879.8
231.13853	14390.5
233.15337	5676.1
245.15399	7304.8
247.16797	5697.6
249.16521	3434.4
259.16946	5135.6
279.20999	7612.8
281.19531	4024.6
281.22589	21517.8
295.24243	2870.7
305.22571	10988.8
323.23648	29676.7
339.5488	2582.9
341.2475	217419.2
359.25693	23845.8
377.18958	3901.9
377.23065	6017.3
377.27319	4955.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CB
PEPMASS=377.267164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.012; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CB
SCANS=2235
ADDUCT=[M+H]+
EXACTMASS=376.25986412
FORMULA=N/A
SPLASH=splash10-052f-0339000000-26df33c8c7af013ed6fd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0526	29.0
81.06927	33.0
105.03212	23.0
110.06882	16.0
116.06718	46.0
117.07372	38.0
119.08461	40.0
121.10433	24.0
123.11318	27.0
133.10388	33.0
138.06281	24.0
147.11761	22.0
149.132	32.0
150.13651	22.0
155.05415	23.0
157.09915	21.0
161.06085	25.0
161.13173	27.0
165.07312	24.0
166.07298	31.0
167.11014	15.0
171.11617	28.0
175.11063	29.0
183.11801	27.0
187.0717	17.0
187.14388	19.0
189.12331	34.0
190.17209	26.0
191.1346	18.0
193.1227	21.0
194.1241	21.0
195.11218	22.0
201.16234	16.0
207.14172	25.0
208.07745	17.0
210.14221	21.0
211.14714	19.0
213.16864	28.0
214.16548	22.0
215.17371	19.0
227.17844	24.0
229.1514	29.0
231.13536	19.0
233.16011	14.0
234.03131	17.0
235.14786	36.0
235.17467	22.0
239.17015	33.0
240.12331	22.0
243.13998	28.0
247.16537	20.0
248.16956	27.0
251.18414	32.0
257.19565	23.0
259.00146	20.0
261.18832	26.0
263.18558	21.0
272.20908	23.0
279.20734	25.0
280.10181	30.0
281.22806	20.0
285.18677	39.0
286.07425	29.0
286.14395	23.0
291.11679	21.0
295.23398	16.0
297.2168	18.0
298.21414	19.0
300.0563	34.0
303.06189	17.0
305.22537	13.0
306.22324	18.0
310.17868	30.0
323.1969	16.0
323.23248	62.0
329.11353	24.0
329.24344	22.0
333.14902	16.0
335.06516	37.0
335.14771	23.0
336.06299	33.0
338.13104	23.0
339.18112	27.0
340.25266	19.0
341.24854	321.0
342.25504	94.0
344.21448	19.0
347.07391	19.0
352.61453	36.0
353.06885	20.0
353.11578	22.0
353.75192	36.0
354.15454	26.0
355.2561	22.0
357.22726	21.0
357.24927	17.0
358.25247	14.0
359.04105	33.0
359.20319	24.0
359.2601	233.0
360.17612	19.0
360.26212	118.0
362.33313	18.0
362.638	27.0
367.17349	33.0
368.64819	24.0
375.21405	39.0
375.25262	26.0
375.28851	19.0
376.17413	26.0
376.21436	27.0
376.27817	19.0
377.17642	54.0
377.26974	51.0
378.26688	46.0
379.15833	18.0
379.27057	28.0
381.19693	20.0
391.21085	20.0
490.23792	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CC
PEPMASS=377.267345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0119; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CC
SCANS=2236
ADDUCT=[M+H]+
EXACTMASS=376.260045365467
FORMULA=N/A
SPLASH=splash10-0007-3839000000-a683f90abe23992edc58
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.90426	5859.9
54.12788	6120.3
55.05489	5582.6
67.05489	8316.4
67.6488	6381.4
79.0546	8935.5
81.07038	29387.0
84.0531	6921.0
93.07017	14573.5
95.08584	40534.6
96.08931	10621.7
97.06509	320053.3
98.06838	156611.9
99.06974	11749.3
105.0705	23627.0
107.08574	64217.2
109.06493	40419.8
109.10136	28688.9
110.06843	17313.0
119.08553	33669.0
120.0892	8670.6
121.0648	26324.0
121.1013	55401.8
121.65866	6749.7
122.10403	10100.8
123.08025	12051.6
123.11654	8496.8
125.05927	12807.7
126.06335	10464.9
127.06574	8003.4
131.08519	28864.3
133.10115	45112.8
134.10426	8298.3
135.11656	33677.1
136.1192	8405.5
143.08577	8671.4
145.10126	44651.6
146.10439	11690.5
147.11728	56593.1
149.09573	14862.4
149.13287	11723.8
150.09956	15078.4
150.13579	11729.1
159.11658	84556.4
160.12021	11270.7
161.09647	10919.2
161.13329	51332.6
162.09897	10762.4
162.13579	9279.1
163.11121	32910.9
164.11497	13176.0
167.10674	30199.6
171.11684	15139.7
172.11957	9339.3
173.13318	50045.0
175.11137	16485.7
175.14772	12384.6
176.11504	31749.7
177.12723	60513.6
178.13043	54347.5
179.10648	28149.3
179.1335	8330.6
181.1228	15373.7
185.1326	16137.8
186.39458	7690.5
187.14856	27838.2
188.15344	8068.5
189.1275	8153.7
190.13036	10245.7
193.12282	34657.6
194.12566	8693.0
197.13254	14418.7
199.14792	55689.1
200.15211	10261.6
201.1633	7829.1
202.12981	9138.1
202.16739	11560.7
209.13463	9927.5
213.16322	15458.0
215.14301	6993.9
216.14561	8019.6
217.15254	6929.5
227.1447	10196.5
231.13896	7117.2
233.15387	34360.1
244.17717	9536.6
247.16847	14280.8
254.20032	8908.7
262.18933	13143.7
263.18976	10274.3
265.19296	10033.0
267.16843	8900.4
271.20142	10370.2
279.21054	13902.5
281.19165	12306.4
281.22473	65190.9
282.1951	11566.2
283.19577	16223.7
295.23834	11479.0
297.21585	43342.4
298.22311	55720.5
299.22961	114758.2
305.22421	56905.8
313.24399	26182.6
321.21851	10091.5
322.22433	48933.6
323.23267	181448.1
339.23026	40977.4
340.23407	89383.4
341.24265	594165.1
342.24692	13059.4
358.24042	58965.4
359.24707	178462.9
376.25555	39998.9
377.22104	35161.1
377.26627	148422.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CD
PEPMASS=377.268059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=33.33
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0111; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CD
SCANS=2237
ADDUCT=[M+H]+
EXACTMASS=376.260759339686
FORMULA=N/A
SPLASH=splash10-0a6r-3916000000-30851499f1e4b260fa79
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03944	3936.1
55.05494	4707.2
60.2628	2312.8
67.05495	31124.2
67.8162	6697.7
69.03403	2446.2
69.07057	6076.0
71.04965	2018.2
78.9099	2325.8
79.05476	17358.4
81.07051	39189.4
83.08616	3659.7
85.0655	3326.6
91.05476	21783.5
93.07032	24946.8
95.08601	33137.7
97.06568	2283.1
105.07025	68390.5
107.08583	32910.2
109.10156	17121.2
115.05422	2565.5
117.07008	11743.3
119.08575	29004.6
121.10128	48423.8
123.08035	3990.7
131.08551	22417.8
133.10123	48183.3
135.11668	18672.1
143.08578	7295.3
145.10107	29963.5
147.11682	25685.7
149.09619	2958.2
149.13251	6660.5
151.1114	2631.1
157.1011	14115.9
159.11685	81608.1
161.13254	27107.9
163.11182	2782.8
163.14792	4786.0
169.10181	2580.4
171.11635	11801.7
173.13275	21396.4
175.11183	4506.1
175.14795	7203.4
177.12724	3132.9
179.10675	7022.1
181.12297	4897.2
183.11591	2891.5
185.13235	8099.8
187.14809	6106.8
193.12189	4514.6
197.13245	2846.5
199.14815	22169.9
201.16406	3524.8
203.14279	4440.3
211.14783	5741.2
213.16364	9586.4
221.15356	3056.1
225.16228	3588.6
227.1429	2233.1
227.17757	2951.3
233.15399	3593.2
247.16882	2307.4
249.16335	4152.0
259.16879	2632.1
266.48148	2372.0
279.21136	4207.9
281.2258	15239.6
294.7868	2205.8
295.23834	3913.9
299.2363	9648.7
305.22546	9379.3
323.23581	24245.3
341.24738	103903.7
355.34622	2295.7
359.25754	143373.8
377.26828	169209.2
379.57507	2384.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CE
PEPMASS=377.268489
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0107; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CE
SCANS=2238
ADDUCT=[M+H]+
EXACTMASS=376.261188576925
FORMULA=N/A
SPLASH=splash10-0006-1649000000-7d94db5e873e50fb91c0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.28478	2428.3
81.07052	8301.4
83.08612	3008.6
83.64099	2411.3
93.07037	5623.9
95.08604	4391.0
105.85146	2375.7
107.08591	6207.0
109.10174	4626.5
119.08591	6397.1
121.1017	6489.0
123.05602	7407.0
131.08563	2983.5
135.1171	4891.1
143.76332	2100.5
145.10034	3226.9
147.11717	4752.7
156.25987	2344.0
159.11711	12193.9
161.13324	6444.7
171.11676	12965.6
173.13231	3911.3
180.10101	3040.8
185.13275	6444.5
186.14912	2966.7
187.14883	5662.2
193.12317	4231.2
195.11829	3027.7
197.13272	3564.2
199.14838	7107.7
201.12993	2875.0
213.12675	4041.5
213.16304	15641.6
219.1376	2866.2
231.13728	6331.9
233.15292	5247.7
245.15256	3319.2
247.16852	4543.3
261.2211	4797.9
279.23215	7634.6
281.22662	12655.6
295.24512	2357.0
296.25806	10032.2
302.8717	2334.1
305.22791	5627.5
323.23642	14771.7
341.24753	127197.8
359.25534	15717.1
377.23108	4711.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CF
PEPMASS=377.268091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0111; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CF
SCANS=2239
ADDUCT=[M+H]+
EXACTMASS=376.260790829035
FORMULA=N/A
SPLASH=splash10-0a4i-1739000000-27761f489f3dbe3c149a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.53813	2947.0
54.31755	3154.0
59.67411	2735.1
75.94823	3396.3
79.56602	2908.8
81.07012	4048.1
83.74086	3732.1
92.54732	6342.6
92.55336	9987.8
93.07022	6479.2
95.08543	7971.1
103.02078	3018.9
105.06982	7877.7
107.0854	9731.7
109.10121	5812.2
111.08071	4300.0
119.08514	9923.5
120.08038	3566.0
121.10126	4633.8
123.0799	4449.6
131.08505	9451.8
133.10062	4259.7
135.07997	6442.2
135.1163	4466.1
137.09575	7125.8
143.08499	10746.4
145.09045	3516.5
145.10098	13453.2
147.11655	9482.9
150.68224	3288.9
151.11208	4159.9
154.59738	4323.7
157.10062	5174.5
159.11661	9693.5
161.13216	5624.8
163.14764	5226.3
171.1158	12716.0
173.13211	6209.3
175.14833	3926.0
185.13216	8146.4
187.14761	7407.2
195.35229	3455.8
199.14836	4311.5
201.12653	6022.7
201.16373	6335.3
213.16316	7367.3
215.14328	6411.5
238.87106	3648.7
239.17871	5088.8
241.15779	13090.8
255.20995	4906.0
265.19467	5089.1
281.19022	5393.4
281.22586	10844.5
283.20465	9558.5
283.24008	8614.1
295.24066	4135.8
301.24768	4555.8
305.22482	6670.7
313.25171	8193.3
323.23621	57734.4
324.24045	3534.3
331.26196	11049.7
341.24686	30889.8
359.25708	129330.5
360.26053	7439.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CG
PEPMASS=377.267713
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0115; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CG
SCANS=2240
ADDUCT=[M+H]+
EXACTMASS=376.260412506874
FORMULA=N/A
SPLASH=splash10-0006-4937000000-eaeed5d2463816646e1d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05336	3602.4
55.0538	7869.2
55.05424	11214.2
55.05467	11143.3
55.05511	7717.5
55.05555	3399.4
57.06874	2218.0
57.06921	5332.5
57.06967	8153.1
57.07013	8783.0
57.0706	6800.1
57.07106	3664.2
60.04298	2849.8
60.04348	8536.6
60.04398	14888.0
60.04448	18782.2
60.04498	13952.3
60.04548	7679.4
60.04598	2971.1
61.75721	2698.5
61.75773	5193.6
61.75825	7126.1
61.75877	7130.8
61.75929	4942.7
61.75981	2016.7
61.78535	2192.8
61.78588	4763.6
61.7864	5770.1
61.78692	4603.5
61.78744	2449.9
66.08485	3968.8
66.08543	5843.1
66.08601	6750.5
66.08659	6018.5
66.08717	3844.6
67.05222	2459.9
67.05281	8245.5
67.0534	16674.0
67.05399	25143.9
67.05458	23668.9
67.05517	14582.6
67.05576	6134.9
67.05635	2396.5
69.0678	1034.6
69.06842	7438.1
69.06904	15431.8
69.06965	23494.1
69.07027	21732.6
69.07088	13603.8
69.0715	6140.9
69.07212	1594.2
70.06386	3586.2
70.06449	6638.1
70.06512	7944.9
70.06575	6497.9
70.06638	3456.5
70.97878	3305.7
70.97942	5290.2
70.98007	5811.4
70.98071	4564.4
70.98135	2452.7
76.17673	2162.1
76.17744	4831.4
76.17815	5979.8
76.17887	4891.4
76.17958	2609.2
79.0517	1581.5
79.05246	8730.7
79.05322	17092.5
79.05396	24474.9
79.05472	20737.1
79.05547	12230.3
79.05623	4393.3
79.05698	1607.9
81.06676	1720.8
81.06754	5335.2
81.06832	17089.9
81.06911	30896.3
81.06989	42085.1
81.07067	34144.6
81.07146	19994.9
81.07224	6311.8
81.07302	1218.7
83.08286	2060.4
83.08368	4979.8
83.0845	10442.7
83.0853	15609.2
83.08612	9700.4
83.08693	6467.8
83.08775	3081.1
86.25579	3440.5
86.25665	5687.2
86.25751	6461.7
86.25837	5185.8
86.25923	2737.5
91.05093	2076.7
91.05186	6612.5
91.05279	14085.4
91.05372	21827.7
91.05466	21290.1
91.05559	13230.6
91.05652	5612.6
91.05745	1895.4
93.06666	4306.6
93.06762	15928.9
93.06858	28093.3
93.06955	37428.7
93.07051	29964.8
93.07147	17648.6
93.07244	6511.7
93.0734	1374.5
95.08092	2573.7
95.08191	3278.8
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377.22534	20207.8
377.23322	18838.0
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377.25681	11673.0
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377.27255	26002.4
377.28043	21808.1
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377.29614	4650.4
377.30402	1994.5
385.98026	3521.7
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385.99652	5766.3
386.00467	5293.8
386.01282	4292.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CH
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FILENAME=C23_library_final.mzXML
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IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CH
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400.13187	22.0
464.23581	11.0
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661.27625	14.0
END IONS

BEGIN IONS
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PEPMASS=377.26845
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CI
SCANS=2242
ADDUCT=[M+H]+
EXACTMASS=376.261150044729
FORMULA=N/A
SPLASH=splash10-0007-2967000000-3555ff8591a7517c6b27
MS2_EXPLAINED_INTENSITY=N/A
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155.14297	2545.5
156.95876	2515.7
159.11691	6846.0
161.13254	3868.2
171.1167	6071.5
172.13341	9503.5
173.11743	2873.2
173.13225	4546.0
186.14896	6004.8
187.1328	2497.4
193.12276	3108.4
199.14798	5305.3
213.12755	4761.6
213.16353	5897.4
226.3992	3176.7
243.2099	2605.1
245.15425	3372.4
261.18359	2699.6
261.22171	9650.0
278.24744	4521.4
278.51764	2329.0
279.23285	14346.9
281.22675	9621.3
296.25867	29903.9
305.22751	5696.5
314.27084	3283.1
323.2381	10932.5
341.24771	71563.7
359.22086	3319.9
359.25546	11117.4
377.27579	2730.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CJ
PEPMASS=377.268408
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0108; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CJ
SCANS=2243
ADDUCT=[M+H]+
EXACTMASS=376.26110823
FORMULA=N/A
SPLASH=splash10-0aba-0977000000-446a4db581c2c4429220
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07097	157.0
93.06993	276.0
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105.07088	278.0
107.08659	595.0
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111.08033	153.0
119.08618	472.0
121.1018	540.0
123.1186	216.0
131.08623	190.0
133.10193	364.0
135.07971	175.0
135.11694	509.0
137.09656	167.0
143.08232	98.0
144.09564	81.0
145.1022	455.0
147.11708	588.0
149.09827	103.0
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151.11203	268.0
157.10089	138.0
158.10068	78.0
159.11604	457.0
160.11946	91.0
161.0947	109.0
161.13371	493.0
162.13515	118.0
163.1469	249.0
173.13358	297.0
175.11208	84.0
175.14502	244.0
177.16037	77.0
183.11432	99.0
185.13402	159.0
187.1467	358.0
188.15192	91.0
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195.1386	99.0
199.14725	224.0
201.12852	178.0
201.16142	174.0
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203.14005	78.0
203.17572	81.0
207.13818	86.0
211.1507	172.0
213.12477	81.0
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215.1429	207.0
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221.15302	93.0
223.1476	84.0
225.16241	188.0
227.17892	282.0
229.15848	195.0
231.14146	101.0
233.15233	78.0
239.17741	137.0
241.15973	268.0
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242.16463	78.0
247.16864	211.0
249.17786	83.0
253.19403	108.0
255.17386	128.0
255.20923	271.0
256.21536	115.0
257.18735	93.0
257.22595	118.0
265.19907	163.0
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269.22729	87.0
279.21228	119.0
281.1918	179.0
281.2258	411.0
283.20724	439.0
283.24277	404.0
284.20959	92.0
285.25818	133.0
295.24326	599.0
296.25131	79.0
299.23318	230.0
300.24094	84.0
301.21994	138.0
301.25018	86.0
305.22559	290.0
306.2355	84.0
313.25259	703.0
314.25601	302.0
323.19977	125.0
323.2374	1617.0
324.2388	207.0
331.26321	561.0
332.26599	126.0
339.23734	96.0
339.26959	137.0
341.19589	82.0
341.24893	969.0
342.25018	170.0
357.27493	321.0
358.28265	199.0
359.25732	1694.0
360.26556	270.0
361.25662	89.0
379.24307	106.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CK
PEPMASS=377.268546
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0107; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CK
SCANS=2244
ADDUCT=[M+H]+
EXACTMASS=376.261246324871
FORMULA=N/A
SPLASH=splash10-0006-6927000000-d2e0ba0b792d9d316562
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05487	2970.1
57.0704	1811.7
57.61992	1665.8
64.05804	1570.6
67.05473	7686.8
67.85426	14500.9
69.07051	3633.6
70.06548	1977.4
79.0546	5799.4
81.07032	6135.3
83.08594	2171.9
84.04488	1863.1
86.0969	7248.5
88.04009	2137.6
91.05473	6329.9
93.07023	8386.5
95.08577	4790.6
97.05129	5124.9
105.07034	11418.8
106.62012	1565.8
107.08573	5159.0
109.10159	7616.0
116.01702	1717.4
116.07083	2094.6
117.06989	2415.9
119.08599	8355.9
120.08102	2069.7
121.10152	13537.6
130.04944	2571.0
131.08578	2936.4
132.10194	4359.2
133.10124	5449.4
137.73679	1634.4
143.08617	1999.2
145.10162	4923.4
147.11684	5222.7
157.101	3379.8
159.11685	6466.1
161.13235	4519.4
165.95119	1963.4
171.11662	6592.8
173.13257	1716.1
183.00467	1506.9
184.07118	1616.5
185.1319	2544.5
201.16052	1605.7
203.17975	4846.6
213.127	3363.5
213.16383	5607.0
220.20609	6158.1
231.13669	1804.7
281.22589	5226.0
305.22742	3968.3
323.23785	10961.7
324.23605	1810.7
341.21707	1332.1
341.24774	54530.7
341.29047	2543.7
342.25137	11989.7
359.25778	7107.9
377.27856	4849.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CL
PEPMASS=377.268666
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0105; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CL
SCANS=2245
ADDUCT=[M+H]+
EXACTMASS=376.26136612
FORMULA=N/A
SPLASH=splash10-0a4l-0659000000-cd7f87ba593fa8f50a0f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.08171	32.0
85.08451	24.0
87.63273	29.0
93.07169	25.0
97.06503	23.0
101.0591	29.0
105.05566	28.0
107.04887	26.0
109.03218	29.0
111.11564	28.0
114.0731	23.0
119.0833	21.0
120.08868	45.0
120.5784	28.0
121.10122	41.0
123.04173	49.0
123.11887	21.0
126.08997	32.0
128.04846	19.0
128.06477	40.0
132.21196	18.0
133.09955	38.0
135.11455	59.0
137.05913	54.0
137.09685	45.0
138.67595	18.0
139.11472	42.0
140.10458	25.0
145.10254	55.0
146.10718	23.0
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147.04408	18.0
147.07362	24.0
147.11807	68.0
148.07349	34.0
149.13673	26.0
151.07533	21.0
151.10811	25.0
154.06079	36.0
157.10106	53.0
159.12172	47.0
161.06393	20.0
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166.08932	21.0
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171.11778	72.0
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172.73755	17.0
173.00333	12.0
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199.11987	47.0
199.15149	58.0
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207.17685	21.0
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230.21269	18.0
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237.03551	17.0
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240.19672	19.0
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505.29596	28.0
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526.19318	12.0
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643.32782	14.0
712.26361	25.0
790.34839	18.0
875.74921	43.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CM
PEPMASS=377.268624
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0106; sirius atomic difference: -6C, -2H, 4N; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CM
SCANS=2246
ADDUCT=[M+H]+
EXACTMASS=376.26132391
FORMULA=N/A
SPLASH=splash10-0a4l-0459000000-be9ddabad42ae375d4ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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378.24094	12.0
378.28033	36.0
379.21225	16.0
379.25058	31.0
379.28641	18.0
567.35199	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CN
PEPMASS=377.268627
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0106; sirius atomic difference: -1C, -2H, 2N, -2O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CN
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=28.0
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CO
SCANS=2248
ADDUCT=[M+H]+
EXACTMASS=376.26153078
FORMULA=N/A
SPLASH=splash10-0a4i-0449000000-67b4f723dcc558f0385d
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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613.41913	14.0
END IONS

BEGIN IONS
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PEPMASS=377.269098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0101; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CP
SCANS=2249
ADDUCT=[M+H]+
EXACTMASS=376.261797510443
FORMULA=N/A
SPLASH=splash10-052f-2915000000-c9e8e32519cd95554b11
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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99.07986	4356.2
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105.07789	5748.7
105.07891	82.0
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106.23549	3067.5
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107.07972	843.1
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117.06864	41782.0
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117.07344	12052.9
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119.07597	665.9
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137.13545	2681.9
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142.07443	1300.1
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157.10956	21.7
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275.19379	4434.8
275.19812	6145.6
275.20245	6085.2
275.20679	4232.5
275.21112	1891.2
279.19339	441.1
279.19781	3812.6
279.20224	12317.2
279.20667	21295.6
279.21109	26608.2
279.21552	19770.5
279.21994	11039.4
279.22437	3223.7
279.22879	545.4
281.18185	1709.5
281.18634	3128.9
281.1908	4702.2
281.19528	6242.3
281.19974	2562.8
281.20422	1068.0
281.2084	2991.7
281.21289	11798.0
281.21738	33313.6
281.22183	56330.9
281.22632	70945.0
281.23077	53872.5
281.23526	31011.7
281.23972	10153.4
281.2442	2093.9
283.19577	2382.7
283.20029	4191.2
283.2048	5023.6
283.20932	4348.4
283.21384	2733.3
283.21835	1170.1
287.18283	1003.2
287.18744	2807.5
287.19205	7318.9
287.19666	12637.8
287.20129	14505.7
287.2059	9745.2
287.21051	4773.0
287.21512	1796.5
295.22617	2076.2
295.23099	5202.5
295.23578	10274.0
295.2406	15580.6
295.24539	15030.3
295.25021	9742.6
295.25504	3527.8
295.25983	1197.7
297.20837	1567.1
297.21323	3473.8
297.21808	5262.4
297.22296	5758.3
297.22781	4554.9
297.23267	2503.7
299.1272	1299.8
299.13208	2879.3
299.13699	4434.9
299.14191	4949.3
299.14682	3956.4
299.1517	2104.4
299.21533	1475.6
299.22025	6011.2
299.22513	21913.6
299.23004	42542.9
299.23495	63006.9
299.23987	58452.4
299.24478	36405.0
299.24969	16097.9
299.25461	4015.2
299.25949	570.7
301.19846	859.4
301.2034	2709.0
301.20834	5236.6
301.21332	6866.2
301.21826	6345.6
301.22324	4015.8
301.22818	1525.2
305.20868	3447.5
305.21375	14187.4
305.21878	29498.9
305.22385	45703.1
305.22891	45206.7
305.23398	29295.7
305.23901	14222.4
305.24408	4315.7
305.24915	1731.1
313.21036	1903.8
313.21561	3426.7
313.22086	4071.3
313.2261	3265.5
313.23138	204.5
313.23663	1376.6
313.24188	7927.4
313.24716	15148.0
313.25241	20969.7
313.25766	16701.2
313.26291	9586.2
313.26819	3550.9
313.27344	757.0
323.20517	2114.7
323.21066	2834.6
323.21619	8846.8
323.22168	32807.3
323.2272	84103.9
323.23273	139704.1
323.23822	164859.0
323.24374	118044.4
323.24924	64528.2
323.25476	19012.2
323.26025	4522.5
323.26578	2210.0
324.22681	1328.9
324.23236	3482.9
324.23788	5384.1
324.24344	5698.6
324.24896	4256.3
324.25449	2189.3
341.19778	1275.5
341.20377	3241.1
341.20972	10822.6
341.2157	15554.1
341.22168	23763.2
341.22766	78907.8
341.23364	266030.0
341.23962	511974.8
341.24561	754735.0
341.25156	695644.3
341.25754	434109.3
341.26352	192574.5
341.2695	53673.0
341.27548	18260.3
341.28146	15352.9
341.28745	9074.6
341.29343	3929.6
341.29941	217.6
342.228	1541.5
342.23401	3504.6
342.23999	10140.8
342.246	17139.6
342.25201	20253.4
342.25803	14356.3
342.26401	7617.4
342.27002	2096.3
359.20709	1841.7
359.21356	3901.1
359.22	8979.3
359.22647	10098.0
359.23291	26984.0
359.23938	96735.9
359.24585	262343.4
359.25229	440194.3
359.25876	540656.2
359.2652	400976.6
359.27167	227324.9
359.27814	72370.9
359.28458	18993.4
359.29105	5869.9
359.29749	2644.1
360.24231	2514.5
360.24878	7764.9
360.25528	13627.4
360.26175	17612.5
360.26825	13300.0
360.27472	7324.7
360.28122	1675.1
377.21829	1651.2
377.22525	2842.1
377.23221	3814.2
377.23914	4325.0
377.24609	12041.6
377.25305	40540.6
377.25998	78587.2
377.26694	115990.6
377.2739	105756.9
377.28082	64932.2
377.28778	27356.6
377.29474	6350.7
377.3017	1170.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CQ
PEPMASS=377.269046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0102; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CQ
SCANS=2250
ADDUCT=[M+H]+
EXACTMASS=376.26174565
FORMULA=N/A
SPLASH=splash10-0006-0349000000-0a65e50cd8ba4ce82759
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
88.67408	19.0
91.05605	32.0
96.08749	32.0
106.07249	20.0
107.07994	21.0
119.08497	21.0
121.10291	12.0
132.0948	28.0
133.09918	33.0
133.59918	27.0
135.11131	20.0
143.09131	18.0
145.10239	75.0
155.09189	40.0
159.11658	100.0
161.12599	68.0
163.07358	19.0
167.07405	16.0
167.10596	21.0
169.10077	59.0
170.10454	14.0
171.12067	49.0
172.11668	59.0
173.12633	33.0
173.77666	32.0
177.24376	19.0
185.13634	43.0
186.12199	20.0
188.15877	24.0
191.37909	15.0
199.12343	20.0
199.15549	56.0
201.13734	16.0
201.16176	24.0
203.10095	19.0
204.9937	45.0
209.1337	36.0
211.14941	78.0
212.14951	17.0
212.97984	29.0
213.12323	16.0
213.16461	75.0
213.73943	19.0
214.18053	26.0
215.18596	16.0
219.12746	29.0
223.14299	22.0
225.17099	25.0
227.17976	63.0
229.16463	26.0
231.13814	66.0
232.13757	15.0
233.05588	20.0
233.15024	80.0
235.17674	41.0
241.14427	14.0
245.1517	19.0
246.15981	28.0
247.16954	18.0
249.18002	31.0
251.18394	24.0
252.94521	12.0
259.16675	34.0
266.2077	18.0
267.17715	20.0
273.1684	27.0
279.20844	90.0
281.17792	21.0
281.2308	67.0
282.22769	19.0
287.20023	28.0
292.2291	37.0
293.05289	21.0
293.13977	19.0
294.13278	35.0
296.2511	17.0
297.59866	23.0
299.20578	14.0
299.23373	20.0
299.5405	21.0
299.77969	11.0
303.02658	26.0
305.1991	24.0
305.23349	51.0
313.2478	23.0
314.10358	40.0
316.66516	36.0
322.0094	26.0
323.23633	134.0
324.23425	15.0
327.05249	16.0
329.73987	20.0
341.19022	23.0
341.24777	1151.0
342.21631	15.0
342.25464	135.0
343.25586	32.0
345.55975	17.0
351.6384	27.0
359.16641	45.0
359.26047	459.0
359.86261	17.0
360.25858	138.0
361.20831	21.0
362.6644	16.0
364.0463	17.0
368.65201	38.0
375.1416	18.0
375.17352	20.0
375.21396	27.0
376.20831	32.0
376.24792	30.0
377.18777	37.0
377.22775	63.0
377.27045	45.0
378.2355	57.0
540.2475	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CR
PEPMASS=377.269113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0101; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CR
SCANS=2251
ADDUCT=[M+H]+
EXACTMASS=376.26181315
FORMULA=N/A
SPLASH=splash10-0a6u-0659000000-2cf8a4ce6a2baabf90a3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03818	14.0
79.05549	24.0
81.06711	86.0
83.08252	24.0
87.08479	28.0
93.06985	34.0
95.08662	48.0
98.08714	22.0
105.04037	20.0
105.06886	41.0
107.08334	36.0
109.09357	22.0
113.72029	38.0
117.07037	49.0
118.07494	39.0
119.08608	138.0
120.07141	32.0
121.01802	12.0
121.10034	111.0
123.11999	50.0
125.09773	34.0
126.10073	13.0
128.06023	24.0
129.07083	20.0
131.08496	34.0
133.10181	105.0
134.10681	21.0
135.07695	23.0
135.11647	13.0
137.09689	20.0
138.09978	30.0
143.08441	23.0
144.20763	32.0
145.10367	151.0
147.07848	26.0
147.11562	42.0
148.05115	23.0
148.07668	15.0
149.09659	63.0
149.13123	21.0
151.0369	48.0
153.09459	21.0
154.14755	33.0
155.08212	52.0
155.11009	24.0
157.10349	144.0
158.11464	46.0
158.65526	37.0
158.91933	20.0
158.99042	52.0
159.11681	329.0
159.98648	22.0
160.12061	19.0
161.07643	28.0
161.10014	25.0
161.13153	104.0
162.07402	29.0
162.13528	29.0
163.46228	18.0
164.06219	19.0
165.12933	38.0
169.0955	34.0
170.11375	60.0
171.11821	122.0
172.11725	36.0
173.13498	89.0
174.0639	27.0
174.10213	33.0
174.14128	41.0
175.11702	16.0
175.13928	28.0
176.11642	20.0
176.87733	40.0
177.0937	63.0
179.11359	76.0
180.10638	15.0
181.12807	115.0
181.54288	27.0
182.05371	50.0
182.07364	30.0
182.12288	52.0
183.02876	17.0
183.11842	34.0
184.12794	19.0
184.17097	18.0
185.13467	57.0
187.15059	125.0
189.13312	49.0
189.16304	21.0
190.05161	17.0
191.10797	60.0
193.09174	24.0
193.14171	124.0
194.10931	30.0
195.11868	54.0
196.06912	30.0
197.13457	52.0
199.14961	189.0
201.12274	46.0
201.16655	15.0
203.10364	19.0
203.13921	37.0
205.07066	17.0
207.11127	19.0
209.07141	27.0
209.13322	56.0
211.14836	22.0
213.12926	39.0
213.17195	31.0
214.11	21.0
214.16982	42.0
215.15164	58.0
215.18108	21.0
216.09349	20.0
219.14377	17.0
219.16954	23.0
221.15091	30.0
222.16463	22.0
222.98944	22.0
223.15923	61.0
224.08513	20.0
224.15442	23.0
225.12488	16.0
225.16145	22.0
226.13847	24.0
227.14888	44.0
228.05354	23.0
231.14224	128.0
231.17856	35.0
231.20778	22.0
231.59062	22.0
232.06171	17.0
233.15138	40.0
233.19025	18.0
235.13943	28.0
236.15649	21.0
237.13187	20.0
237.15897	24.0
237.18648	19.0
239.19037	16.0
240.14601	16.0
240.17194	21.0
240.88042	33.0
241.06007	27.0
241.16377	33.0
241.19368	39.0
242.16794	33.0
242.20068	45.0
242.24718	20.0
243.07022	16.0
244.10037	23.0
245.15697	59.0
245.22438	25.0
247.14049	18.0
247.17374	20.0
249.09785	20.0
249.15662	24.0
250.16484	19.0
250.73454	29.0
253.16711	39.0
255.15176	36.0
255.2077	72.0
257.1528	142.0
258.13785	24.0
258.16541	26.0
258.22852	19.0
259.17664	27.0
265.17468	17.0
267.21097	24.0
269.16165	22.0
269.18759	42.0
269.21774	15.0
270.19696	14.0
271.17239	39.0
272.34122	16.0
273.14853	30.0
273.31467	15.0
275.16266	30.0
275.20166	32.0
277.03195	29.0
277.17999	57.0
277.21603	61.0
278.11298	18.0
278.20151	30.0
278.65295	14.0
279.17157	30.0
279.22119	74.0
280.18723	22.0
281.18222	22.0
281.23096	77.0
282.23438	25.0
283.16412	19.0
283.21826	53.0
287.13577	14.0
287.2063	34.0
288.20111	18.0
293.22461	30.0
294.21674	19.0
295.20856	47.0
295.25952	61.0
296.25394	16.0
297.18945	69.0
298.28156	26.0
299.23721	131.0
301.22067	45.0
305.23093	49.0
306.23178	19.0
309.18753	37.0
312.20108	18.0
313.25909	17.0
315.19205	48.0
316.20184	12.0
316.23911	20.0
317.22156	32.0
317.25217	21.0
317.80267	19.0
321.21765	116.0
322.22873	16.0
323.23898	172.0
324.23578	23.0
324.26477	23.0
326.13321	24.0
327.17651	38.0
329.24713	46.0
330.26236	19.0
331.18768	36.0
331.26215	14.0
332.15622	33.0
334.16876	13.0
334.2085	13.0
335.70367	19.0
336.23434	14.0
337.19693	33.0
338.15186	17.0
339.23544	423.0
339.65952	24.0
340.2399	100.0
341.07336	17.0
341.20111	28.0
341.25119	1035.0
342.24524	111.0
343.22974	15.0
343.25992	12.0
346.1998	28.0
357.17535	16.0
357.24609	380.0
358.20877	18.0
358.25214	122.0
359.18524	18.0
359.2598	823.0
360.26025	179.0
361.20837	35.0
361.23819	34.0
361.27325	23.0
362.17178	21.0
362.2218	24.0
372.22809	33.0
373.18359	30.0
374.81198	24.0
375.16293	51.0
375.22049	53.0
375.25485	162.0
375.74771	26.0
376.26114	72.0
376.72794	21.0
377.20081	40.0
377.27127	688.0
377.74203	21.0
378.25348	78.0
378.27512	116.0
379.24805	120.0
379.32288	16.0
379.65845	21.0
380.13834	16.0
380.21899	18.0
380.26025	12.0
382.29034	13.0
393.2283	19.0
400.26224	19.0
443.19479	20.0
463.2327	25.0
482.16956	26.0
491.76825	20.0
637.39014	13.0
646.43781	18.0
1572.70386	17.0
1604.92126	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CS
PEPMASS=377.269227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.01; sirius atomic difference: -2H, -1O); potential ISF; spectral match to CCMSLIB00005465195, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CS
SCANS=2252
ADDUCT=[M+H]+
EXACTMASS=376.26192671
FORMULA=N/A
SPLASH=splash10-00ed-0932000000-7812a1fb10cb8cdaa132
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.06778	77.0
105.06884	84.0
107.08663	235.0
109.10078	76.0
119.08701	273.0
121.09871	136.0
131.08737	117.0
133.09793	178.0
135.11688	117.0
145.1017	162.0
147.11525	337.0
149.12723	111.0
153.08595	90.0
159.11603	155.0
161.1321	395.0
171.11642	481.0
172.11926	91.0
173.13333	444.0
175.10901	115.0
175.14807	150.0
179.14105	84.0
185.13266	174.0
193.12762	126.0
197.13255	241.0
199.14526	168.0
213.15749	139.0
215.13815	170.0
219.14183	93.0
227.14801	87.0
231.13754	223.0
233.1555	487.0
247.16805	120.0
279.21426	83.0
281.22818	143.0
305.2301	111.0
323.23907	158.0
341.24927	848.0
342.25342	207.0
359.2616	98.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CT
PEPMASS=377.269478
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0097; sirius atomic difference: -1C, -2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CT
SCANS=2253
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CU
PEPMASS=377.269558
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=28.0
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CU
SCANS=2254
ADDUCT=[M+H]+
EXACTMASS=376.26225788
FORMULA=N/A
SPLASH=splash10-0a6u-0459000000-6576feae3bbf267b1a24
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CV
PEPMASS=377.269982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CV
SCANS=2255
ADDUCT=[M+H]+
EXACTMASS=376.262681521021
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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341.24722	52190.9
342.215	2655.9
342.25079	15615.4
359.22012	4330.3
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360.1846	2045.8
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361.16528	1849.9
377.19434	2269.2
377.23883	4981.9
378.19568	1594.9
378.26614	9019.4
378.31122	2512.7
379.16019	9591.6
391.64392	1194.7
END IONS

BEGIN IONS
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INCHI=N/A
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269.19376	5795.0
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299.241	5518.6
305.22821	2253.3
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340.2356	1297.3
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356.26996	1392.0
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360.26059	8834.9
376.28763	2615.4
377.19574	1365.1
377.23489	4399.4
377.27655	6646.1
379.22922	8968.5
379.30377	1863.1
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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INCHIAUX=N/A
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589.39838	21.0
727.49445	19.0
954.57825	36.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CY
PEPMASS=377.276979
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CY
SCANS=2258
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-006x-0952000000-1f85958d5361f46a06a5
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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253.11635	85.0
253.15894	798.0
253.19299	147.0
254.20222	388.0
255.17137	182.0
255.21318	146.0
257.15408	103.0
257.18863	162.0
259.16919	637.0
260.1727	266.0
261.18082	196.0
263.18222	117.0
265.19608	136.0
267.1731	114.0
267.21423	108.0
269.18884	504.0
270.19043	312.0
271.16855	651.0
272.1713	210.0
273.14642	87.0
273.19516	103.0
274.1853	93.0
275.19522	75.0
276.19965	77.0
277.19354	98.0
277.21664	188.0
278.1763	76.0
279.21039	553.0
280.21463	231.0
281.19507	95.0
281.22488	1025.0
282.23172	196.0
283.20584	109.0
285.18427	285.0
286.18802	93.0
286.21786	93.0
287.20242	157.0
288.19205	238.0
289.21381	167.0
293.20987	93.0
295.24042	368.0
296.24243	129.0
297.18079	115.0
297.2196	344.0
298.22992	148.0
299.17279	85.0
299.20023	233.0
299.23856	187.0
300.19937	152.0
302.22253	75.0
305.22769	435.0
312.19226	163.0
313.25378	277.0
314.21594	102.0
314.24945	148.0
315.22079	101.0
316.1994	90.0
321.22052	140.0
323.23813	1274.0
324.23993	190.0
329.1485	108.0
331.26797	138.0
341.24777	6311.0
342.2478	2609.0
343.18582	83.0
343.24646	496.0
356.26508	307.0
357.13187	85.0
357.27136	521.0
358.27072	83.0
359.26581	1864.0
360.27576	324.0
361.23605	205.0
375.17804	180.0
375.25232	98.0
376.2417	128.0
377.1936	99.0
377.28052	504.0
378.27676	198.0
379.17068	79.0
379.21777	169.0
379.25119	239.0
380.24051	141.0
381.22409	102.0
381.26428	83.0
385.19171	130.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003CZ
PEPMASS=377.281459
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -17.9977; sirius atomic difference: -1C, -2H, 2N, -2O; buddy atomic difference: -1C, -2H, 2N, -2O); potential ISF; spectral match to CCMSLIB00005465195, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003CZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003CZ
SCANS=2259
ADDUCT=[M+H]+
EXACTMASS=376.27415926
FORMULA=N/A
SPLASH=splash10-0596-0942000000-903abe32dc216638bdc7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05305	145.0
72.08115	157.0
77.03918	78.0
79.05453	219.0
81.07107	256.0
82.07267	108.0
91.05514	270.0
93.07039	657.0
94.07071	141.0
95.08687	440.0
97.06532	298.0
97.1024	83.0
98.06536	78.0
101.0616	76.0
105.03515	100.0
105.07092	725.0
106.07664	118.0
107.05025	275.0
107.08581	1173.0
109.06817	95.0
109.10223	504.0
110.1031	187.0
113.05881	83.0
115.0756	82.0
117.07092	370.0
119.08652	691.0
120.08818	150.0
121.06629	235.0
121.10242	1354.0
122.10675	90.0
123.08239	377.0
123.11734	316.0
129.06918	362.0
130.07043	120.0
131.0504	94.0
131.08545	549.0
132.08794	94.0
133.06561	359.0
133.10167	895.0
134.10449	250.0
135.0459	88.0
135.08058	457.0
135.11702	954.0
136.08389	104.0
137.06152	238.0
137.09766	210.0
138.1301	78.0
139.05183	92.0
139.11314	119.0
141.07224	80.0
142.07576	148.0
143.08745	356.0
144.09212	120.0
145.0643	213.0
145.10217	905.0
146.06943	105.0
146.10368	174.0
147.08247	900.0
147.11748	886.0
148.08116	168.0
148.12123	245.0
149.05551	123.0
149.0974	299.0
149.13403	261.0
150.0957	182.0
150.12981	91.0
151.07683	405.0
151.11148	171.0
154.07338	86.0
155.08798	487.0
156.09373	172.0
157.0659	120.0
157.10219	630.0
158.10654	96.0
159.08221	595.0
159.11754	1262.0
160.07475	304.0
160.12144	388.0
161.05864	146.0
161.09477	350.0
161.13345	608.0
162.09677	149.0
162.1351	77.0
163.07455	388.0
163.1142	407.0
163.1479	162.0
164.0759	107.0
165.08743	165.0
166.08267	103.0
167.07669	88.0
167.10588	230.0
169.1013	676.0
170.10411	128.0
171.08357	171.0
171.11674	892.0
172.12141	174.0
173.09882	626.0
173.13153	744.0
174.13223	164.0
175.07596	502.0
175.11449	383.0
175.14989	207.0
176.07574	233.0
177.09343	151.0
177.12868	217.0
178.08887	111.0
178.13277	106.0
179.10686	288.0
180.10118	91.0
181.07188	76.0
181.10565	148.0
182.11395	97.0
183.07976	177.0
183.11794	745.0
184.12325	273.0
185.0954	381.0
185.13313	520.0
186.09256	103.0
186.13707	114.0
187.07292	255.0
187.11351	665.0
187.14861	413.0
188.11661	102.0
189.091	359.0
189.12428	137.0
190.09024	127.0
191.10545	152.0
193.10385	205.0
194.11699	143.0
195.12207	207.0
196.12793	198.0
197.09554	251.0
197.13281	273.0
198.09991	175.0
199.11671	120.0
199.14803	532.0
200.11627	102.0
200.14957	312.0
201.09177	1002.0
201.12669	235.0
201.16684	164.0
202.09593	110.0
202.12709	251.0
203.10768	547.0
203.17671	97.0
204.10861	134.0
206.11517	183.0
207.13806	211.0
209.13217	115.0
210.10338	78.0
210.13927	157.0
211.11287	308.0
211.1441	211.0
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213.12943	350.0
213.16104	276.0
214.13252	130.0
214.16924	427.0
215.10762	373.0
215.14293	625.0
215.17754	170.0
216.1127	155.0
217.15515	132.0
218.11922	144.0
219.12933	100.0
220.13658	180.0
221.13222	77.0
221.15254	227.0
223.14729	307.0
224.12222	155.0
224.15439	107.0
225.13083	101.0
225.16376	608.0
226.16443	199.0
227.14499	284.0
227.17638	261.0
228.18413	88.0
229.12091	260.0
229.16135	454.0
230.15793	103.0
231.13875	406.0
232.14098	106.0
233.15411	860.0
234.15556	144.0
235.14676	194.0
239.18143	141.0
241.16109	106.0
241.19354	140.0
243.14276	150.0
243.17464	751.0
244.17612	133.0
244.21045	128.0
245.15611	195.0
246.15358	129.0
247.17195	175.0
249.16235	105.0
251.18207	144.0
253.15999	475.0
254.16077	140.0
254.20248	212.0
255.1443	100.0
255.17368	83.0
255.20496	152.0
256.21402	85.0
257.15631	90.0
259.17084	165.0
260.17526	92.0
261.18414	125.0
263.09506	125.0
263.17068	78.0
265.19705	80.0
267.1767	82.0
269.19159	132.0
270.19269	195.0
271.17075	973.0
272.17657	175.0
272.19885	198.0
273.18185	126.0
278.22931	87.0
279.21088	224.0
281.22845	459.0
282.23557	233.0
285.18719	146.0
287.19849	118.0
288.1983	293.0
289.20746	92.0
295.22787	98.0
297.22058	405.0
299.2402	203.0
300.20691	91.0
300.24265	91.0
301.20929	100.0
305.22516	356.0
306.23102	99.0
312.19574	163.0
313.25476	97.0
323.23685	531.0
324.24359	78.0
339.23932	224.0
341.2475	2397.0
342.245	2061.0
343.24954	472.0
344.25073	99.0
356.26581	417.0
357.26733	328.0
358.24048	107.0
359.26981	1899.0
360.26694	358.0
361.2774	100.0
362.27231	94.0
367.18405	92.0
375.21997	96.0
377.18912	83.0
377.22861	152.0
377.28415	231.0
378.29297	81.0
379.17142	98.0
379.21243	143.0
380.24841	88.0
381.26627	115.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003D0
PEPMASS=377.276964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0022; sirius atomic difference: -1C, -2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003D0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003D0
SCANS=2260
ADDUCT=[M+H]+
EXACTMASS=376.269663785757
FORMULA=N/A
SPLASH=splash10-052f-1749000000-a1398a27353c756f358b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05476	4769.5
81.07034	7097.5
91.05466	2952.0
93.07034	10555.2
95.08603	7686.3
105.06997	5402.5
107.08613	8461.5
107.2934	2532.3
109.10162	7007.9
111.16354	2143.1
119.08605	7033.4
121.10141	12992.9
131.08598	4535.3
133.10167	10928.2
135.11725	4513.3
143.08568	3205.8
145.10181	4517.8
147.08102	6297.2
147.11778	7049.9
149.097	3090.6
149.1337	4717.0
151.07648	3069.8
155.08627	3024.4
157.10197	4435.6
159.1174	6081.9
161.13306	10523.1
163.90387	2534.1
169.1022	3702.5
171.11742	6398.0
173.13278	3571.0
175.07632	3718.3
175.11295	3014.9
175.14874	3208.7
183.11757	3160.0
185.134	2368.4
187.11296	3736.5
191.24663	2469.2
197.13362	3995.6
197.38013	2817.7
199.14864	5193.4
201.0923	3801.3
206.11835	4702.1
213.12859	2696.9
213.16484	4549.1
215.10866	4458.2
215.14415	3425.3
225.16499	10340.0
229.7365	2904.6
233.15471	5496.8
234.43489	2740.2
243.17557	12871.1
253.16043	6945.8
269.18939	2412.0
271.16949	13019.3
281.22958	4524.5
281.64499	2788.6
287.2012	3022.9
288.19772	5767.8
298.96683	2420.7
305.22672	3715.0
323.23865	10130.8
341.24823	43623.8
342.2438	26403.8
359.26932	85049.0
377.23193	6867.0
377.2814	32665.0
395.08466	2306.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003D1
PEPMASS=377.279058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0001; sirius atomic difference: -1C, -2H, 2N, -2O; buddy atomic difference: -1C, -2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003D1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003D1
SCANS=2261
ADDUCT=[M+H]+
EXACTMASS=376.271758405679
FORMULA=N/A
SPLASH=splash10-05fu-5976000000-3fda95d899fe06b5c65b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.055	16722.9
65.63918	8637.6
67.05482	117793.0
69.07044	57329.3
69.27184	11207.1
70.06573	96659.3
71.04999	10050.2
72.07723	23731.3
72.08133	1068495.8
72.08545	15989.2
79.05479	106631.0
81.07034	136008.1
89.10773	72177.9
91.05457	16162.2
92.66069	42912.0
93.07025	127299.4
95.08566	131317.6
97.06513	11594.4
98.06016	50583.6
100.07596	21598.1
105.0704	17787.8
107.08573	218281.7
109.0653	15339.8
109.10146	270985.5
115.08672	44361.9
117.06992	18086.7
119.08564	61439.1
121.10124	396930.6
123.04456	14197.2
123.08071	25535.0
123.11698	51048.8
125.09618	22069.0
129.06969	23315.1
131.0854	55113.9
133.06427	13930.5
133.10106	82457.2
135.08044	40024.6
135.11679	75916.5
137.05954	10823.0
141.06958	17508.1
143.08522	10209.6
145.06439	13642.8
145.10101	74271.7
147.08031	129542.5
147.11702	100902.3
149.05959	14570.9
149.09656	20594.7
149.13268	91378.1
151.07535	128143.2
157.10135	40641.5
159.08035	21024.0
159.11658	166031.2
161.09616	46706.5
161.13213	115684.6
162.54239	9574.7
163.07513	109524.5
163.11154	22586.2
164.07051	25369.4
165.09113	45794.3
166.08588	12753.6
167.10596	17911.2
169.1012	49453.4
171.11667	50690.5
173.09566	54850.5
173.13228	52724.7
175.07547	109732.0
175.11165	54790.7
175.14757	13366.3
177.09108	14070.4
177.12624	12836.8
179.1066	25567.7
180.10239	12164.6
183.11665	55942.2
183.15459	11526.5
185.09544	42608.1
185.13206	48418.5
187.11115	86977.2
187.14874	18456.0
189.09091	54452.7
191.10706	17241.6
192.10123	11812.2
192.17444	16113.8
193.12256	24663.8
194.11714	76783.4
195.11981	11254.9
197.0965	58158.2
197.13341	12569.5
199.14783	59194.5
201.09123	190688.1
201.12704	46639.5
201.16351	16794.9
203.10629	112185.2
204.10445	16397.7
204.13889	24353.6
206.11702	88888.7
211.11232	43006.3
211.14594	23767.8
213.12619	15140.0
213.16231	18403.6
215.10625	153024.2
215.14206	24762.9
215.18002	13917.0
217.12247	19795.9
218.11752	54370.9
218.15335	20211.1
220.13304	22272.9
221.15283	12687.5
223.14676	13995.8
225.12695	20700.5
225.16362	198978.9
227.14354	15564.5
227.1795	60461.5
229.12231	63753.3
229.15894	19691.6
231.13831	12599.6
232.132	15696.6
233.15244	12820.5
235.14772	40470.6
243.17409	367422.0
245.19034	51043.9
253.15802	217052.6
259.17053	12067.5
270.18546	21674.6
271.16891	374982.8
271.19592	12783.3
281.2261	91145.2
288.19559	152967.2
295.21234	12229.6
295.242	82269.5
297.22333	14970.9
299.23657	134819.3
300.19763	14814.3
305.22614	70145.0
313.25031	98698.3
323.2366	251313.4
324.2337	18404.6
341.24716	575338.4
342.24216	832151.5
343.24551	43607.5
359.26889	856255.6
360.27118	19426.8
377.28345	77274.9
378.63434	11337.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003D2
PEPMASS=377.278732
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -18.0005; sirius atomic difference: -1C, -2H, 2N, -2O; buddy atomic difference: -1C, -2H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003D2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003D2
SCANS=2262
ADDUCT=[M+H]+
EXACTMASS=376.271432342502
FORMULA=N/A
SPLASH=splash10-0596-4967000000-fca673555f7743e5c3ce
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.11082	18752.5
52.83321	21889.5
55.05487	45943.0
62.35064	22538.0
67.05485	208289.0
69.07016	116326.5
69.40949	20022.2
70.06586	179115.5
70.06898	25798.9
72.07699	26051.4
72.08111	1477771.1
72.08569	27416.3
79.0547	186371.9
81.0701	175429.1
83.08557	39445.2
83.6385	20258.1
86.13792	23795.1
87.35005	21783.8
89.10739	95070.2
91.05412	27332.2
92.65797	26870.8
92.66304	59793.8
93.07028	238131.6
95.08586	318904.5
97.06492	30009.6
98.06019	43663.4
105.06968	87843.2
107.08596	253118.4
109.10126	393517.1
111.0809	33457.1
115.0867	55053.7
117.06978	37072.3
119.08606	108715.3
121.09293	50410.5
121.1017	579473.9
123.04346	23713.0
123.08102	28692.7
125.09589	41461.9
130.00212	21019.0
131.08568	94300.3
133.10115	189847.4
135.07907	41624.8
135.11638	181107.9
145.06444	30693.9
145.10089	104607.5
147.08029	229186.0
147.11597	225649.8
149.09537	102455.9
149.13336	151857.6
151.07417	229726.1
157.10127	56024.7
159.08067	39134.8
159.11659	378251.4
161.09579	98793.0
161.13263	244073.9
163.07445	227421.1
163.11189	40954.3
163.14746	30713.9
165.08969	49177.0
166.08597	31743.6
167.10564	49286.7
169.10033	90886.5
171.08002	24349.8
171.1161	55062.9
173.09691	46108.0
173.13203	160987.0
175.07513	209360.5
175.11223	42169.7
175.14738	55821.4
177.12717	39868.1
179.1066	50925.5
183.07942	31976.7
183.11702	114106.7
185.09526	41572.7
185.13109	98332.1
187.11058	219379.9
187.14699	43973.9
189.0899	52060.8
189.12691	31680.2
191.10583	33038.7
192.17526	34163.7
193.12117	95163.9
194.11768	131440.7
197.09619	94693.4
197.13293	47438.1
199.11122	30436.4
199.14853	158397.5
201.08971	370580.8
201.12755	120928.6
203.10602	158911.4
203.14174	45391.1
204.13667	32192.2
206.11841	166861.6
207.13744	35200.8
211.1125	46106.9
211.14742	91268.4
213.12831	33140.1
213.16373	57305.0
215.10806	228026.5
215.14325	46568.0
217.15649	31844.1
218.11568	40501.7
218.15234	32069.5
221.15326	42023.8
225.12679	28017.3
225.1617	318678.0
227.17818	107767.2
229.12285	112745.0
229.15904	43174.2
235.14659	39185.1
243.17464	582312.3
245.19014	92862.5
253.15739	372458.6
270.18716	27272.7
271.16711	582738.6
279.21027	37057.8
281.22632	211679.7
288.19498	281503.1
295.24164	255440.9
296.23932	24959.5
297.21854	41628.2
299.2356	356809.2
300.1954	43189.1
305.22516	128317.0
313.25314	273470.9
323.23523	556526.6
341.20291	34678.2
341.24463	1400307.9
342.23929	1533494.9
343.24435	36296.1
359.267	1388550.5
360.26291	29641.8
377.27634	157447.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003D3
PEPMASS=378.271152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -17.008; sirius atomic difference: -7C, -3H, 5N); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003D3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003D3
SCANS=2263
ADDUCT=[M+H]+
EXACTMASS=377.263851789897
FORMULA=N/A
SPLASH=splash10-0006-1936000000-7cde29e5ef47282a3a10
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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61.69973	1117.2
67.05474	2663.5
69.03424	1488.2
69.07016	1866.5
70.06564	2934.2
71.04984	1536.2
72.08103	10407.6
74.98557	1323.4
76.60638	1000.3
79.05455	1465.5
81.07026	12636.2
82.07353	1431.6
83.08556	3039.4
83.3989	1029.7
84.08132	1672.8
85.06532	1830.2
86.09698	1662.7
92.65881	4546.1
93.07059	12852.1
95.08596	15690.1
96.08918	2564.9
96.12492	1193.9
97.06491	1504.9
97.1012	1374.1
97.89922	1328.7
99.08019	1748.6
105.06963	16640.4
106.07374	2289.7
107.08591	18431.7
108.08912	8538.6
109.06463	1579.2
109.10136	18661.2
110.10472	2540.9
111.08089	1390.9
117.06977	2500.8
118.35731	1305.8
119.086	10363.2
120.0807	1738.3
120.0882	2732.6
121.10175	23963.5
122.10387	8506.3
123.08101	1516.5
123.11727	2207.6
125.09589	1479.6
129.3732	1092.0
131.08534	10851.8
132.0892	1564.5
133.10141	16859.5
134.10464	8252.3
135.08055	1789.1
135.11624	16626.0
136.11986	6187.9
137.06004	1940.4
137.09657	2049.3
139.07558	1383.4
143.08485	1404.7
145.10083	28290.5
146.10362	15393.0
147.08029	1130.9
147.11748	23752.3
148.11943	9547.4
149.09537	3049.0
149.13162	7911.3
150.13501	6715.4
150.84235	1252.7
151.11154	1817.5
153.08981	4804.2
157.10126	2250.1
159.11678	42684.4
160.1207	24459.3
161.09578	2440.0
161.13268	19564.5
162.1362	14411.1
163.11188	2621.9
163.14745	2525.4
165.08968	1805.4
166.09409	1462.3
167.10565	13405.7
168.10991	5822.6
169.10033	1330.0
171.11615	9299.2
172.12038	5761.1
173.13135	19657.2
174.13623	13963.4
175.07486	6378.0
175.14767	11116.0
176.11647	1670.6
176.15219	8772.9
177.09138	1461.8
177.12715	3051.7
178.13078	2545.3
179.10605	10961.1
180.11105	5598.3
181.12126	9733.4
182.12695	4510.6
183.11702	1343.3
184.1199	1824.8
185.13345	7026.0
186.13614	8150.7
187.1494	5357.1
188.15138	2577.2
189.12689	1604.0
189.16389	1291.4
190.16969	1467.4
191.10582	2772.2
191.14342	1812.4
192.10948	2072.6
193.12143	9896.3
194.12537	8570.1
195.13742	2777.3
196.12094	1328.7
197.13292	5070.7
198.13687	1770.9
199.14799	15491.0
200.15115	12755.4
201.08968	4833.0
201.1627	2975.2
202.09407	1951.5
202.16493	2290.7
203.14172	2134.7
207.13744	4609.0
208.13911	4929.4
209.13373	1701.2
211.1474	5565.9
212.15196	1791.7
213.1283	2345.0
213.16496	9542.8
214.1322	2261.8
214.16728	10778.0
215.14323	5386.0
215.17915	1475.9
216.14635	2684.7
218.1615	1644.9
219.09967	1765.3
220.13991	1298.6
221.15324	4596.9
222.1579	2506.9
226.16833	1943.0
227.14244	2076.5
227.18141	1925.8
228.18173	5203.0
229.15573	2059.6
230.15916	1674.3
231.13921	4753.0
232.14229	2931.4
233.15192	6792.6
234.15767	8416.6
237.16347	1416.0
242.15982	1627.6
243.17445	1762.4
244.17735	1749.4
245.1537	5335.9
246.1579	1932.4
247.16827	4711.8
248.17377	2432.5
249.16301	2705.7
250.1657	2010.4
251.17822	1333.5
253.19505	2355.8
254.16454	2181.8
254.19913	6239.7
255.17441	1741.2
255.20534	8536.9
256.21362	1448.3
259.16779	4960.4
260.17181	7140.2
261.1857	2855.0
262.18942	2382.0
270.19556	1553.3
271.16699	6292.4
272.17349	3011.8
279.21024	1923.5
280.21307	9030.8
281.22607	11604.4
282.22949	26239.3
286.18793	1673.5
287.20078	1489.0
288.20044	2849.8
295.24081	1761.6
296.21027	4473.6
296.24411	5254.1
299.23578	2987.3
300.21017	1444.7
300.23978	7731.6
305.22516	4774.8
306.22861	19802.9
313.25452	1589.7
314.25598	4900.7
318.25104	2803.3
323.23502	14901.8
324.20239	2509.3
324.24072	39909.7
341.24481	63593.8
342.21533	4862.5
342.25119	193903.6
343.25131	15367.6
359.25977	2420.4
360.26117	18713.0
378.18842	2163.0
378.26761	15219.9
379.17383	4480.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003D4
PEPMASS=378.282448
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -16.9968; sirius atomic difference: -2C, -3H, 3N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003D4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003D4
SCANS=2264
ADDUCT=[M+H]+
EXACTMASS=377.275147657298
FORMULA=N/A
SPLASH=splash10-006x-3966000000-1d56e4a93536145db540
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.34569	1296.7
55.05484	9913.1
67.05479	36637.9
68.05789	6668.8
69.03421	2044.7
69.07008	13124.3
70.06565	29655.8
70.07396	1811.5
71.04982	3330.9
72.08106	256278.6
73.07851	2830.5
73.08447	35180.6
79.05453	28366.8
80.05791	6471.0
81.07015	39114.0
82.0735	10367.6
83.04963	1807.0
83.08625	8327.3
84.08129	1788.7
85.06528	3481.8
89.10728	20234.0
91.05489	9777.9
92.65877	1769.9
92.66384	2363.8
93.07045	31705.1
94.07391	7629.9
95.04979	2125.1
95.08573	39655.8
96.08886	11917.4
97.06487	6461.4
97.10116	3649.9
98.06014	9472.0
99.06332	2028.4
100.07533	7550.3
105.07066	13536.1
106.07369	2866.3
107.04913	2919.6
107.08584	51937.4
108.08901	18615.7
109.06567	2093.6
109.10129	69116.3
110.1046	24497.6
111.04421	1964.3
111.08085	3072.0
115.08665	9353.9
116.07065	2446.7
117.06972	5581.7
119.08599	18880.4
120.08939	6962.3
121.06508	5829.3
121.10172	87786.4
122.10509	37758.5
123.0447	3115.1
123.08096	8194.9
123.11723	9606.6
124.08423	3556.2
124.12094	2458.9
125.09583	10502.4
126.09972	1956.3
129.06944	3417.0
131.08562	8915.0
132.08916	3443.4
133.06494	2255.6
133.10127	21447.4
134.10458	7536.9
135.08057	11270.2
135.11609	26416.9
136.06108	2869.5
136.08366	1935.3
136.1198	10137.4
137.05998	2179.8
137.09651	3538.9
137.13306	5824.2
139.11131	2436.4
140.90556	1688.9
143.08479	5912.6
144.08833	2361.0
145.06436	3419.9
145.10088	16314.4
146.10393	9337.6
147.08025	32590.5
147.11728	32230.2
148.08327	15268.2
148.11913	18648.2
149.05905	7511.5
149.09543	10738.1
149.13148	24798.5
150.10005	2596.7
150.13664	12270.1
151.07443	33125.6
151.11148	2072.4
152.07877	13566.1
153.09154	2209.2
155.08514	6352.9
156.08832	2344.2
157.10088	11775.1
158.1051	2950.0
159.0806	9584.7
159.11662	56415.7
160.08437	3491.8
160.12076	31864.3
161.05888	1644.3
161.09601	12550.3
161.13257	30472.3
162.09906	2547.0
162.13597	23248.1
163.07413	20414.2
163.11182	3774.4
163.14738	3211.1
164.0683	2218.7
164.08034	5698.3
164.10625	1726.1
164.15211	1725.8
165.0715	1609.0
165.09161	7802.6
165.12784	2471.9
166.08589	6088.1
166.40913	1606.4
167.08713	2311.4
167.1076	9386.8
168.10983	2669.0
169.10034	14440.9
170.10365	10104.2
171.11588	11457.5
172.1203	9726.4
173.09647	13715.5
173.13124	13885.3
173.68364	1557.4
174.09901	2892.5
174.13606	9204.4
175.07481	22837.9
175.11292	11563.0
175.14731	8378.9
176.07872	9987.8
176.11639	3144.2
176.15187	6243.7
177.09131	6453.8
177.12708	8308.5
178.08562	2237.4
179.09059	2155.3
179.10651	11563.2
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180.11098	3277.5
181.10542	1767.5
181.12161	2950.7
182.12454	2645.7
183.0817	2187.5
183.11757	14928.7
184.08904	1936.4
184.11972	10907.3
185.09517	3287.1
185.13026	10780.7
186.13606	9919.0
187.11226	17932.2
187.14932	7078.8
188.1145	12587.1
188.15131	6564.7
189.09042	11112.9
189.10709	1955.1
189.12682	3353.3
189.16382	2714.5
190.09502	8449.2
190.13231	2519.1
190.16713	3090.1
191.10574	3661.0
191.14334	2751.7
192.10941	3048.3
192.17517	2745.6
193.10327	1974.1
193.12085	11982.0
193.17709	2764.0
194.1022	1951.6
194.11528	12913.9
195.11925	9171.6
197.09569	12125.8
197.13284	3485.9
198.09976	6393.2
198.13414	6815.2
199.11113	2159.5
199.14871	11712.8
200.11414	2535.5
200.15173	10345.8
201.08957	33195.0
201.12746	9481.9
201.16263	3073.9
202.0938	18377.9
202.12941	7296.4
202.16757	1888.9
203.10606	19729.6
203.14165	6554.6
204.10988	12670.4
204.14488	7193.3
205.12212	2462.8
205.14162	3524.0
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207.12076	12516.5
207.13734	2013.3
208.13618	1807.3
209.13365	3546.6
210.13542	2253.3
211.10948	6251.4
211.14412	11206.5
212.11378	9005.2
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213.16364	10042.2
214.13211	3739.6
214.16777	9019.3
215.10683	29944.2
215.14314	9298.3
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216.11005	21492.2
216.14626	6741.3
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221.13445	6170.4
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224.14957	2143.9
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236.17235	2308.3
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252.17781	1801.9
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254.20287	3480.0
255.1743	1778.0
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260.17172	3248.0
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280.21283	8885.2
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288.19498	20923.1
289.20053	25000.4
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297.21838	2254.3
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378.1185	2003.7
378.2301	5334.9
378.27896	20581.7
379.17368	3655.6
379.29276	1861.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003D5
PEPMASS=379.2459
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -16.0333; sirius atomic difference: -1C, -4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003D5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003D5
SCANS=2265
ADDUCT=[M+H]+
EXACTMASS=378.2386
FORMULA=N/A
SPLASH=splash10-004i-3978000000-355dac0d0a4e8c379cf1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05476	3226.7
57.0704	2866.8
59.04976	1224.7
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71.0495	1506.3
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79.05447	2405.9
81.07007	17554.6
83.08577	9668.5
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90.19094	1289.7
91.05405	1339.0
93.06992	5995.5
95.08562	13340.3
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121.1013	5310.7
123.11673	5224.1
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133.1013	4554.8
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145.1017	8695.3
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149.13277	2691.4
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157.10106	8835.9
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165.12732	2211.5
169.10121	18544.1
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173.1324	4210.9
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181.10097	1620.2
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183.1169	11467.3
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187.14879	1986.0
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196.12483	3102.8
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209.13269	15176.9
211.14816	60069.4
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223.1292	3028.3
223.14883	4493.8
225.16423	4899.3
227.18016	3546.7
237.16431	3947.8
239.18044	4388.0
241.19598	1807.4
249.16515	1915.4
251.17923	10491.5
252.18785	4749.0
253.19577	9996.6
255.21042	1645.4
265.19592	3429.0
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279.21066	7355.3
281.22653	3250.1
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292.84338	1371.6
297.22134	26274.6
305.22656	2695.2
311.2374	6290.0
319.22375	2239.7
323.23535	6215.3
361.24377	1671.2
361.28751	8743.1
379.1507	6755.1
379.24561	125018.4
379.29922	76237.8
380.24808	1379.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003D6
PEPMASS=379.247394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -16.0318; buddy atomic difference: -1C, -4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003D6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003D6
SCANS=2266
ADDUCT=[M+H]+
EXACTMASS=378.24009445
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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382.20053	16.0
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382.27203	21.0
398.06235	17.0
420.26303	43.0
571.30493	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003D7
PEPMASS=379.247501
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -16.0317; sirius atomic difference: -1C, -4H; buddy atomic difference: -1C, -4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003D7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003D7
SCANS=2267
ADDUCT=[M+H]+
EXACTMASS=378.24020095
FORMULA=N/A
SPLASH=splash10-0f6x-0598000000-b069e8897c96a5ca0327
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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440.09213	23.0
511.20688	21.0
551.22131	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003D8
PEPMASS=379.293765
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -15.9854; buddy atomic difference: -1C, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003D8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003D8
SCANS=2268
ADDUCT=[M+H]+
EXACTMASS=378.28646459
FORMULA=N/A
SPLASH=splash10-004l-0429000000-8b64ae46e5893a8f029b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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668.37659	12.0
855.17902	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003D9
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -15.9852; sirius atomic difference: -1C, 2N, -2O; buddy atomic difference: -1C, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003D9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003D9
SCANS=2269
ADDUCT=[M+H]+
EXACTMASS=378.28667774
FORMULA=N/A
SPLASH=splash10-004i-0239000000-be4141f68be6fc57c91d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000003DA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DA
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DB
PEPMASS=379.294273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -15.9849; sirius atomic difference: -6C, 4N; buddy atomic difference: -1C, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000003DB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DB
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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378.07794	18.0
378.26224	20.0
378.3317	18.0
379.2952	580.0
380.1434	36.0
380.29666	115.0
381.09027	22.0
381.18716	30.0
381.24615	29.0
381.27957	14.0
383.26862	41.0
384.58035	13.0
389.68347	23.0
400.21777	18.0
409.18439	17.0
418.4101	31.0
427.09921	15.0
528.6972	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DC
PEPMASS=379.295655
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -15.9835; sirius atomic difference: -1C, 2N, -2O; buddy atomic difference: -1C, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DC
SCANS=2272
ADDUCT=[M+H]+
EXACTMASS=378.28835466
FORMULA=N/A
SPLASH=splash10-03kd-1933000000-8a6ca5eaf68766f38bb4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05682	264.0
69.07121	84.0
72.08112	739.0
79.05536	132.0
81.07089	595.0
82.07367	121.0
91.0546	172.0
93.07055	289.0
95.0487	88.0
95.08444	244.0
97.06539	279.0
105.06945	280.0
107.04862	120.0
107.08586	427.0
109.06709	95.0
109.10219	337.0
117.06854	235.0
119.08608	388.0
121.06326	138.0
121.10091	254.0
123.04431	279.0
123.08385	119.0
123.1165	384.0
125.05971	152.0
129.06979	552.0
130.07379	103.0
131.08521	465.0
133.06367	165.0
133.10104	407.0
134.06934	99.0
135.08044	496.0
135.11296	144.0
137.06105	85.0
137.09383	97.0
142.07884	118.0
143.08537	564.0
144.08701	122.0
145.06427	247.0
145.10136	240.0
146.06836	88.0
147.08118	1458.0
147.11694	359.0
148.07979	145.0
149.05992	289.0
149.09836	367.0
149.13425	148.0
151.0761	991.0
152.07413	134.0
155.08643	102.0
156.09335	107.0
157.06606	142.0
157.10175	518.0
159.04811	99.0
159.07756	102.0
159.11696	341.0
161.05931	196.0
161.09648	566.0
161.13478	202.0
162.13614	82.0
163.07536	1166.0
163.11195	185.0
164.07123	269.0
164.10768	87.0
165.08949	189.0
166.08485	115.0
169.09732	95.0
171.07964	193.0
171.11581	841.0
172.11847	89.0
173.09399	97.0
173.13098	114.0
175.07483	927.0
175.11166	734.0
175.14781	112.0
176.07416	148.0
176.11385	114.0
177.09093	334.0
177.12579	117.0
178.08948	221.0
180.10019	148.0
181.10161	122.0
185.09755	484.0
185.13263	304.0
186.09978	88.0
186.13785	103.0
187.1104	177.0
187.14606	125.0
189.09177	504.0
189.12811	328.0
190.08969	81.0
191.10419	222.0
193.10667	90.0
193.13513	80.0
194.11603	192.0
194.19238	178.0
195.12105	152.0
199.1104	277.0
199.14702	265.0
201.12888	144.0
201.16362	81.0
202.09818	92.0
203.10768	612.0
203.14464	116.0
203.18343	79.0
204.10687	124.0
204.13594	114.0
205.11852	173.0
206.11737	290.0
207.12488	80.0
209.13211	87.0
213.12637	161.0
213.162	203.0
214.12766	96.0
217.12701	213.0
217.15785	110.0
218.12054	194.0
218.15477	153.0
220.13023	112.0
227.1378	90.0
227.17711	608.0
228.18182	85.0
229.1586	81.0
229.19559	111.0
231.13983	288.0
232.13977	88.0
233.15086	81.0
237.16277	137.0
239.17953	99.0
245.19038	1219.0
246.1944	131.0
247.16742	78.0
254.2039	111.0
255.17368	572.0
256.18234	153.0
259.16589	85.0
260.17184	94.0
263.2052	86.0
273.18552	1312.0
274.18759	261.0
274.21753	136.0
275.22131	79.0
281.22708	210.0
290.21219	605.0
291.21545	81.0
302.21033	146.0
305.22537	80.0
316.26831	102.0
323.2341	98.0
341.24741	934.0
342.24625	165.0
343.25385	112.0
343.27612	152.0
344.18286	104.0
344.25836	2679.0
345.26221	712.0
346.26575	107.0
348.28815	217.0
361.28577	2894.0
362.28195	524.0
363.2764	93.0
363.29553	95.0
365.31232	170.0
379.29648	578.0
380.2966	158.0
381.22366	194.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DD
PEPMASS=379.298668
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -15.9805; sirius atomic difference: 4C, -4O; buddy atomic difference: 4C, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DD
SCANS=2273
ADDUCT=[M+H]+
EXACTMASS=378.29136835998
FORMULA=N/A
SPLASH=splash10-004i-2945000000-f236217f38116ad96f97
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05504	3780.0
61.94254	1482.6
62.57922	1708.0
67.05488	10536.0
69.07046	10377.7
79.0546	4211.1
80.00163	1644.9
81.07037	20284.7
83.08596	10831.9
85.06521	1746.9
91.05527	2779.7
93.07026	13114.5
95.08576	16880.9
97.06522	2685.3
97.10171	5564.1
98.94077	1918.2
99.08069	2452.1
101.02383	4088.3
105.07011	10015.6
107.04948	2195.8
107.08577	20079.7
109.10135	38831.4
117.06949	2088.1
119.08569	10477.0
121.04008	3112.1
121.10085	10981.2
123.1172	6095.8
125.09604	5853.8
127.11132	3962.1
129.06964	2884.6
131.08563	8963.0
133.10109	9701.3
135.11679	7505.2
137.09619	2119.6
139.05017	28002.8
143.08513	14441.5
145.10095	19736.0
147.11659	9314.0
149.13248	6770.9
155.08502	5393.4
157.10097	13609.4
159.11655	22336.6
161.13266	6654.6
163.14693	1992.3
165.12682	2513.4
169.10074	14005.6
171.11642	18316.5
173.1321	6926.1
173.68784	1919.3
175.14737	3323.2
181.10156	3838.4
183.11665	12347.3
185.13226	10117.6
187.14822	6521.4
189.16315	2377.9
195.11714	2842.7
197.1321	19790.4
199.14734	9940.9
201.16264	2374.7
209.13257	5604.8
211.14743	16914.0
213.16322	7261.4
215.18015	2596.5
223.14807	9041.9
225.16359	15310.6
227.17921	5431.7
231.17346	1866.0
237.16374	7384.5
239.17799	9218.7
245.35509	2786.6
249.16272	2021.9
251.179	11909.8
252.18729	5642.8
253.19426	23610.1
254.1956	2449.7
265.19464	6796.3
267.21078	3485.7
269.18997	7111.4
271.20572	4028.5
277.19388	2191.9
279.20975	6123.0
281.22546	5607.4
283.20459	3503.9
285.21991	2970.9
293.22729	2872.3
297.21973	13384.6
305.2262	4072.9
307.2399	2773.8
319.24094	4970.2
323.23712	5860.6
325.25125	7594.0
337.25241	4705.1
361.19977	2556.3
361.28726	20097.1
362.28906	2384.6
378.27469	3824.4
379.22186	20636.4
379.29922	153383.6
380.22128	3328.7
380.3024	18942.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DE
PEPMASS=379.299693
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -15.9795; sirius atomic difference: 4C, -4O; buddy atomic difference: 4C, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DE
SCANS=2274
ADDUCT=[M+H]+
EXACTMASS=378.29239273813903
FORMULA=N/A
SPLASH=splash10-004i-2985000000-3cc0678e8583bb8bb94f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.66481	1319.2
55.01076	1268.1
55.0547	15093.5
57.0703	10180.9
67.0545	22161.9
69.07017	25710.7
69.25167	2442.3
71.04955	2536.6
71.08574	7955.7
77.147	1365.5
79.05436	9634.2
81.07	99887.4
83.0495	2205.1
83.08562	46352.6
85.06472	5181.9
85.10139	3409.2
89.05973	17469.5
91.05431	3643.8
93.06985	19718.8
95.04924	2229.7
95.08549	63449.4
97.06473	7871.4
97.10107	15829.7
99.08031	7723.7
105.0699	21453.7
107.08548	39016.9
109.06471	3487.4
109.10115	119042.9
111.11673	5987.7
113.09599	4184.9
117.06979	3831.8
119.08552	19995.3
121.0647	2162.2
121.10094	20757.8
123.08037	2706.7
123.11684	22899.0
125.0959	5741.6
125.13271	2315.8
127.1116	4362.3
128.06168	3189.4
129.06975	130498.6
131.08546	29208.5
131.351	1618.1
133.08583	6061.6
133.10097	18368.7
135.08063	2347.1
135.11664	18530.2
137.1326	16987.7
141.06972	8027.0
143.08545	59849.0
145.10106	47735.7
147.11667	26201.9
149.09612	2439.2
149.13237	14021.0
151.11151	3265.5
155.0854	78177.7
157.10109	40840.5
159.11681	31325.1
161.09657	2777.0
161.13237	23795.2
163.11098	3223.6
163.14807	13783.1
165.12755	9326.0
167.08571	3769.8
169.10104	127540.5
170.10901	10614.9
171.11662	47838.8
173.09558	2739.7
173.1324	24731.2
175.11183	4255.8
175.14804	7118.7
177.12747	2194.7
177.16362	2174.5
181.10056	9839.9
182.10895	2114.2
183.11662	55045.5
184.12436	7234.9
185.13226	22297.5
187.11176	3823.1
187.14777	13159.7
189.12718	5194.5
189.16345	4474.1
191.14258	2339.1
195.09842	2692.3
195.11641	21140.3
196.12405	16641.5
197.11398	2746.8
197.13243	57045.3
199.14806	41824.8
201.12694	3764.3
201.1637	25278.2
203.14301	3571.1
203.17975	4601.0
205.15916	2438.1
207.11722	4680.2
209.13234	113125.5
210.13942	2897.8
211.14804	350822.6
213.12906	2612.5
213.16353	18581.1
215.14386	2641.7
215.17949	11260.5
217.15833	3478.9
219.17505	3176.1
221.13228	1737.0
223.12848	1795.7
223.14833	24110.2
225.10965	5115.1
225.16362	30244.5
227.17938	11345.5
229.15829	3650.7
231.17456	5911.3
235.14807	4893.7
237.16376	26182.1
239.12581	2050.8
239.17902	23859.8
241.1591	1759.0
241.19443	8484.5
243.21156	2309.0
249.14459	5001.3
249.16397	7469.1
251.1792	75014.9
252.187	27987.7
253.14087	4447.7
253.19498	52959.8
255.17369	3973.8
255.211	3868.1
257.18918	2484.1
263.17972	4452.0
265.1951	22593.5
267.17526	1729.4
267.20993	9645.6
269.1897	46233.2
269.2251	5026.2
271.20523	23697.3
273.21899	2065.4
277.19574	6874.6
279.16089	7996.6
279.21039	41092.6
281.22617	23294.7
283.20557	16287.6
283.241	2980.1
285.22189	3304.4
291.20969	5555.1
293.22583	3816.7
297.22107	119184.0
299.23651	9759.0
305.22629	10992.5
309.22217	5274.7
311.23682	40555.8
319.24182	5901.0
323.23691	38217.5
333.20285	2355.3
333.25784	1830.6
337.25208	5104.1
351.30637	3575.0
361.2431	2068.2
361.2887	68035.5
379.24573	181417.8
379.29956	443675.1
380.25412	1796.8
380.30219	2534.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DF
PEPMASS=379.299683
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -15.9795; sirius atomic difference: 4C, -4O; buddy atomic difference: 4C, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DF
SCANS=2275
ADDUCT=[M+H]+
EXACTMASS=378.292382617188
FORMULA=N/A
SPLASH=splash10-056r-3954000000-fde1e85079e281d563dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05477	10532.6
57.0702	1786.0
58.54122	1350.1
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65.27894	1298.4
65.89804	1243.4
66.7934	1380.7
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69.0337	2417.0
69.0702	23739.3
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71.67908	1752.4
73.06464	1480.2
79.05421	9801.1
81.07003	104716.0
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83.08564	10927.3
85.06496	5028.4
91.05423	8015.1
93.0699	38810.6
94.90171	1316.9
95.04929	2523.2
95.08551	71529.3
97.06493	7887.1
97.1012	10620.4
99.04372	3756.5
99.08027	4542.9
105.06361	2356.0
105.06995	27178.8
107.04895	2123.3
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109.06499	8448.7
109.10121	78259.3
109.10876	3797.2
111.08031	4429.2
111.11651	7341.9
111.4322	1577.7
113.05984	1862.4
113.09606	2745.3
117.06984	5597.5
119.07764	2470.6
119.08541	25890.7
121.06453	4617.6
121.10116	43796.3
122.46169	1580.3
123.08043	5893.9
123.11669	21934.7
125.05962	5915.3
125.09586	5941.5
127.07572	1538.2
127.11156	5039.1
129.0695	4802.8
131.08554	20178.5
133.09174	2670.4
133.10112	28572.1
135.07979	4942.0
135.11676	28331.5
137.09599	5033.5
137.13229	6994.5
139.1113	1724.8
141.06929	2128.3
141.09071	1815.5
143.08549	20178.2
145.10123	46129.4
147.08087	2698.4
147.11681	33953.0
149.09576	5484.2
149.12062	1855.4
149.13266	28906.5
151.07564	1787.0
151.11148	3752.0
151.14755	1885.6
155.08559	10095.4
155.10587	2493.1
157.08835	2873.6
157.10121	39953.9
157.73448	1609.4
159.11682	49758.5
161.0959	7352.1
161.13255	23846.7
163.07521	1724.3
163.11192	8757.5
163.14786	21992.8
165.12721	3764.7
165.1635	2000.7
167.1068	2031.9
169.10101	13684.8
171.1167	27315.7
173.09584	4414.9
173.11861	1747.9
173.13261	21506.4
175.11177	12710.8
175.1481	18576.9
177.1272	3047.8
177.16382	10295.8
179.10672	2132.5
181.10068	4745.6
181.12296	2971.3
183.11662	17554.1
183.1373	7250.3
185.13242	21309.6
187.11177	3431.5
187.14838	16295.3
189.09108	1568.0
189.1274	7977.8
189.16354	16987.6
191.10663	3766.6
191.1436	2875.4
191.17847	2797.1
195.11661	10314.5
197.11674	2329.8
197.13242	19537.2
199.14824	21286.9
201.12651	5181.7
201.16347	10389.6
203.14334	6449.8
203.17896	16053.5
203.84338	1518.7
209.11584	24296.8
209.13277	10403.2
211.14812	23712.0
213.12724	3918.5
213.16364	17190.9
215.14337	10323.2
215.17873	5484.6
217.15868	5139.7
217.1949	4240.1
223.14824	9237.3
225.1635	15973.9
227.14284	6183.4
227.17982	8408.7
229.15869	14530.2
231.17397	4846.1
233.18918	2679.7
235.14928	3141.3
237.16379	8374.6
239.1795	17985.4
241.15913	9747.2
241.19547	11772.5
243.17375	7538.7
243.21068	2695.1
249.16367	3016.1
251.17917	21271.5
252.18686	6752.7
253.19484	23126.8
255.17433	14404.2
255.21019	4129.1
257.19012	4623.3
265.19614	9582.0
267.17386	3751.2
267.21021	6627.3
269.18988	103599.3
269.22043	3669.5
271.20529	6461.9
277.1951	4733.3
279.20969	9993.1
281.22592	15253.9
283.20575	28529.7
285.22067	3470.2
291.21027	2731.7
293.22473	2134.2
295.20477	4843.7
295.23907	2307.6
297.22061	19003.2
299.23761	3061.4
305.22696	7099.4
309.21948	6097.1
309.25482	2759.2
311.23523	1842.8
319.24008	3796.0
321.25702	12268.5
323.23584	8633.6
325.25339	2088.2
333.16846	2096.7
337.25327	3700.6
343.22845	2990.6
351.26718	1845.3
351.30496	6202.2
361.19763	2937.8
361.2439	1689.0
361.28912	40199.2
377.28262	1973.5
379.20261	25853.2
379.24686	33288.0
379.29898	340819.3
380.21088	1874.8
380.30069	3373.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DG
PEPMASS=383.294583
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=36.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -11.9846; sirius atomic difference: 3C, -3O; buddy atomic difference: 3C, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DG
SCANS=2276
ADDUCT=[M+H]+
EXACTMASS=382.28728273933
FORMULA=N/A
SPLASH=splash10-015a-3759000000-ed0a619af6b6b057549e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.21996	2111.2
55.05432	3326.1
56.70073	2143.9
57.07008	3168.2
67.05441	8734.9
69.06994	5755.2
77.03881	2799.4
79.05415	3170.6
81.07	8936.2
81.97697	2368.8
83.04922	3921.7
83.08564	10990.7
86.09651	4958.7
90.58007	2158.8
91.05421	3715.0
93.06994	10026.1
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95.08555	36100.9
97.10135	3403.3
104.1071	3123.6
105.07008	7698.8
107.04925	2800.7
107.0856	10848.6
109.0649	3487.2
109.10128	8988.9
109.61114	2218.8
111.08044	4760.4
119.08556	7296.8
120.08078	2895.2
121.06544	2110.5
121.10118	8502.0
123.11687	5167.8
129.51605	2131.7
131.08559	5713.9
132.08119	2517.6
133.10126	9791.0
135.11694	9293.0
136.29715	3323.4
137.13229	3499.4
143.08577	7506.4
145.10118	12997.9
147.11673	11447.9
149.13257	3864.0
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157.10112	11365.1
159.08031	2214.2
159.11708	8582.8
161.09647	2839.1
161.13235	5233.8
168.97945	2048.9
169.1015	5901.3
171.11723	8766.1
173.13264	5423.1
182.69456	2353.1
183.11681	10374.2
184.07318	10708.8
185.13272	12850.4
187.14832	8163.7
195.11737	4917.3
196.12479	2297.5
197.13255	11192.8
199.14832	7193.7
201.16344	3504.6
209.13269	7357.1
211.14851	4004.9
213.16451	8054.2
215.17938	3874.9
223.14771	5026.4
225.16388	8894.2
227.17892	2602.6
235.14842	3258.4
237.16389	5521.0
239.17958	23967.5
241.19579	3484.3
251.17955	10119.4
253.19559	13207.9
255.17451	2522.3
255.21092	4496.5
257.19	5517.4
263.18106	2758.5
265.19589	9000.1
267.21085	3135.7
269.19061	15769.4
271.20563	9340.7
277.19513	4245.2
279.21124	8057.0
281.19049	2568.8
281.22641	13589.4
283.20618	3367.3
291.21109	8726.1
297.22131	5745.8
299.23697	3635.1
305.22653	6933.6
307.24203	15069.6
309.22198	4505.2
315.23032	4101.0
323.23749	3084.8
325.25336	5009.6
327.23199	2687.3
347.27374	57324.6
355.5972	2109.4
365.26065	1622.9
365.28412	99665.4
379.3548	2402.6
381.47345	2829.2
383.15005	2724.3
383.18576	5116.5
383.2435	34357.0
383.26968	9237.7
383.29529	59641.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DH
PEPMASS=383.294482
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -11.9847; sirius atomic difference: 3C, -3O; buddy atomic difference: 3C, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DH
SCANS=2277
ADDUCT=[M+H]+
EXACTMASS=382.287182476904
FORMULA=N/A
SPLASH=splash10-067j-3953000000-8938727404ad53eec0fc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.07635	1211.1
53.50859	1332.1
55.05469	16661.1
57.07022	5567.6
58.79654	1467.0
63.37743	1137.8
66.45757	1557.0
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69.03387	1542.1
69.06677	2005.0
69.07019	23802.6
71.0494	9736.8
71.08556	2972.8
72.93736	1278.0
79.05436	14919.8
81.06535	2834.3
81.07001	49138.9
82.74056	1421.3
83.04909	5630.1
83.08161	1972.9
83.08567	25066.9
85.06493	7710.1
85.10088	2543.8
91.05426	8129.2
93.06983	36989.8
95.04915	2067.3
95.08548	70755.0
95.09157	3755.7
96.08885	2612.1
97.06467	11994.8
97.10114	18265.4
99.08041	63286.1
101.19044	1610.7
105.06985	25578.9
107.08546	67105.3
109.06456	5848.8
109.1012	62870.8
111.08025	13038.6
111.11664	2829.3
113.09598	3830.2
117.06958	3371.9
119.07712	2948.0
119.08548	53886.2
121.06451	1611.5
121.1011	76646.7
123.08038	20809.8
123.10831	2911.1
123.11674	37651.5
125.09593	15440.9
127.11127	5694.6
129.06908	2356.1
131.08554	21310.2
133.10106	45083.0
134.59305	1552.1
135.08047	3890.6
135.11676	29711.9
137.09616	11395.2
137.13226	7866.5
139.11171	9896.7
141.05817	1555.9
141.06914	2418.8
143.08542	17833.1
145.10112	39025.1
147.10548	2919.7
147.11665	50805.7
149.09627	7227.1
149.13232	12936.4
151.11165	12740.0
151.14711	1786.3
153.12712	3661.3
155.08498	4523.3
157.10114	35980.1
159.08	1873.5
159.11678	48918.0
161.09526	6421.8
161.13237	36614.7
163.11165	11253.4
163.14793	7251.9
165.12697	13761.2
169.1008	13009.9
171.11679	36568.1
173.09705	1817.4
173.13235	39437.8
175.11162	8783.5
175.14838	16203.9
177.12718	13227.3
177.1636	2547.1
179.14262	3028.0
181.10068	3131.3
183.11664	19346.7
185.1324	35265.1
186.13712	1698.1
187.1111	5902.7
187.14792	35825.8
189.12718	11881.6
189.16374	12081.1
191.14235	6575.4
195.11676	8430.2
197.13235	23662.6
199.14793	24223.8
201.12714	12888.4
201.16388	18757.1
203.14278	13382.3
203.17902	5823.5
205.15884	10631.9
207.11682	2570.4
209.13232	13704.9
211.14838	22682.6
213.12981	2313.7
213.16364	45960.9
214.16917	2503.2
215.14409	8644.7
215.17921	13177.5
217.15854	8092.8
219.17438	2783.7
221.13191	2592.6
222.14076	2258.7
223.14859	10728.5
225.16379	16435.1
227.14339	3384.3
227.17926	32081.8
229.15947	9338.5
229.19437	6524.2
231.17427	15090.0
231.21001	2624.4
233.53616	2093.0
235.14719	2366.0
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239.17905	12058.6
241.15768	5019.7
241.19469	16105.3
243.17445	8391.3
243.20972	3622.0
245.19025	16204.2
249.16399	2405.5
251.17966	7544.1
253.15692	2172.2
253.16751	1803.7
253.19495	26558.4
255.17491	8095.0
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259.20511	7455.5
263.1781	5824.9
265.19437	6746.4
267.17386	3374.0
267.2099	13010.0
269.18912	11609.1
269.22299	2889.7
271.20547	29250.2
273.2171	1765.0
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279.21021	29227.8
281.1893	9687.5
281.22513	9152.2
283.20673	11716.9
285.22165	13654.2
291.20947	6273.9
293.22562	5538.5
295.20465	26333.6
295.24069	5620.6
297.22095	15116.9
299.23529	4214.5
300.55615	1777.6
305.22559	4433.5
307.24081	3753.7
309.22076	14099.1
310.22684	3887.0
311.23633	18345.9
313.25092	5461.6
321.25641	4283.1
322.2287	2216.3
323.23495	12586.8
323.2713	3304.0
325.25061	3686.9
326.46051	1773.8
337.25272	2815.8
339.26718	17006.9
341.2453	2676.8
341.28317	2098.1
347.27219	12984.7
355.26038	2082.2
365.28333	157154.0
366.28323	2150.5
376.82974	1565.0
383.29315	148352.0
384.29596	3692.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DI
PEPMASS=383.294818
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -11.9844; sirius atomic difference: 3C, -3O; buddy atomic difference: 3C, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DI
SCANS=2278
ADDUCT=[M+H]+
EXACTMASS=382.28751837
FORMULA=N/A
SPLASH=splash10-00l2-0679000000-87a8b35e30ecfcfd86aa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.01215	20.0
83.08852	91.0
87.0425	35.0
91.05556	31.0
93.06767	33.0
95.08695	156.0
96.91414	12.0
105.07071	104.0
106.07602	57.0
107.08407	25.0
107.7539	18.0
110.09715	29.0
111.04625	23.0
111.11617	51.0
119.05075	24.0
119.08565	56.0
121.06319	93.0
121.10207	69.0
122.05527	38.0
123.08044	45.0
128.0625	34.0
129.07053	65.0
130.04926	20.0
130.07796	24.0
131.08522	32.0
133.10123	39.0
135.11493	14.0
137.13142	88.0
139.11708	26.0
142.08299	26.0
143.08417	50.0
145.061	21.0
145.10133	83.0
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147.11784	71.0
149.06221	37.0
149.12874	38.0
151.07733	28.0
152.11922	32.0
154.07639	49.0
154.15997	33.0
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157.09541	20.0
157.23839	19.0
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158.10808	29.0
159.07924	35.0
159.1172	40.0
161.1256	35.0
163.07605	36.0
164.0177	28.0
165.075	42.0
166.12685	12.0
168.08389	37.0
169.02911	19.0
169.08423	36.0
169.10768	91.0
171.11769	26.0
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175.11829	49.0
175.14857	54.0
178.0864	56.0
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183.11734	98.0
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186.14555	33.0
187.05684	34.0
187.14751	66.0
188.91769	23.0
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195.11702	95.0
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251.17642	80.0
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257.18985	53.0
265.19427	137.0
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323.23337	61.0
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333.16147	12.0
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338.13589	35.0
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350.6813	15.0
351.22336	40.0
363.3053	31.0
364.06473	16.0
365.28183	468.0
365.76181	24.0
366.28482	94.0
367.30917	26.0
368.64426	18.0
381.18915	21.0
381.24518	32.0
381.30954	25.0
382.19235	35.0
383.16757	24.0
383.22217	29.0
383.29514	750.0
384.19501	42.0
384.29819	191.0
385.31284	63.0
1161.38965	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DJ
PEPMASS=385.310333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -9.9689; sirius atomic difference: 3C, 2H, -3O; buddy atomic difference: 3C, 2H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DJ
SCANS=2279
ADDUCT=[M+H]+
EXACTMASS=384.303033251953
FORMULA=N/A
SPLASH=splash10-0udi-1596000000-1e066f4ec183120e53e3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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56.96522	71.0
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72.0434	28.0
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81.03236	48.0
81.0591	27.0
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81.25795	30.0
82.0731	105.0
82.98023	31.0
83.0494	414.0
83.07339	38.0
83.0854	808.0
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84.05098	26.0
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84.09019	49.0
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85.06512	830.0
85.1013	42.0
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85.9977	26.0
86.01621	29.0
86.06129	42.0
86.06812	53.0
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88.03951	47.0
88.07861	33.0
88.22418	29.0
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388.3685	32.0
388.39426	27.0
388.48322	25.0
388.71567	52.0
388.82809	32.0
388.95755	27.0
389.05325	42.0
389.14401	58.0
389.19513	339.0
389.22708	152.0
389.25043	138.0
389.2645	177.0
389.28174	219.0
389.31857	79.0
389.38043	26.0
389.44818	40.0
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390.0961	25.0
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390.19974	87.0
390.25211	212.0
390.29443	81.0
390.35492	25.0
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399.1337	31.0
399.22733	27.0
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409.19937	59.0
411.11258	51.0
411.21744	30.0
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413.26031	40.0
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429.27783	28.0
431.1622	34.0
431.22046	26.0
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433.21127	31.0
433.60556	26.0
437.23163	36.0
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441.26727	27.0
443.20932	190.0
444.21573	64.0
444.29254	26.0
445.24445	32.0
445.2981	28.0
446.14087	34.0
447.14154	34.0
449.27304	33.0
451.22629	40.0
454.04276	38.0
457.33286	34.0
458.13843	38.0
458.33975	26.0
459.21536	34.0
459.27951	43.0
460.20947	29.0
461.22366	109.0
463.23965	98.0
464.22354	31.0
465.25623	35.0
468.21939	27.0
470.25555	41.0
471.10083	27.0
475.17026	32.0
477.22476	36.0
478.22522	28.0
479.23529	49.0
482.28882	32.0
485.27203	29.0
485.32724	33.0
489.25287	54.0
491.20911	50.0
492.30267	29.0
499.28372	33.0
501.37466	27.0
504.26489	34.0
509.27448	39.0
512.28009	39.0
514.25562	35.0
520.13977	27.0
523.30206	29.0
523.34351	25.0
527.2348	35.0
533.2005	29.0
533.25867	26.0
544.33484	32.0
549.31744	30.0
551.38684	38.0
559.27667	26.0
594.37457	29.0
615.38947	32.0
629.44666	28.0
631.20233	25.0
782.46564	27.0
1638.46765	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DK
PEPMASS=386.254556
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -9.0246; sirius atomic difference: -3C, -3H, 1N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DK
SCANS=2280
ADDUCT=[M+H]+
EXACTMASS=385.2472559983101
FORMULA=N/A
SPLASH=splash10-00li-2963000000-d2bc9eaa173fb711fa9f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.0927	733.5
55.01834	710.2
55.05482	1835.6
57.03397	761.7
59.0497	846.5
61.01426	669.0
62.03819	644.8
62.56965	676.0
63.78373	616.9
64.32094	622.3
64.344	695.0
64.48544	648.9
65.36999	614.9
67.05463	3965.5
69.03399	816.7
69.07032	4193.4
70.06554	3479.8
71.04939	1454.7
71.08601	1142.1
72.08117	1903.7
75.02669	746.1
76.31674	756.3
79.05456	3186.9
80.17397	649.3
81.07018	12829.6
83.04929	1846.8
83.08584	2908.0
85.06495	5397.7
85.73901	702.2
86.09664	5975.6
91.0543	1540.4
91.91081	744.0
93.07011	11676.7
94.07352	2991.3
95.04922	1109.4
95.08571	16659.7
97.06504	5138.7
97.10146	1507.3
99.04424	3942.5
99.08075	1598.2
101.06004	3561.6
105.0701	11795.0
107.0493	3781.0
107.08575	17162.3
108.0894	1105.4
109.06513	4277.5
109.10151	9420.6
109.22781	727.8
111.04435	1088.1
111.08078	4144.5
113.06013	1482.3
113.09644	1510.2
115.07581	957.1
116.07097	953.4
117.07034	1833.2
119.08596	9081.0
120.08134	1576.9
121.06524	4956.0
121.10167	9950.4
123.04436	961.2
123.08085	5783.8
123.11737	3780.0
124.07625	1491.5
125.06025	899.9
125.09665	1836.9
126.02245	3797.9
127.07566	1485.5
129.07021	1373.0
131.04959	1006.7
131.08618	8955.1
133.06551	3575.8
133.10173	10559.6
135.0811	4575.4
135.11761	5506.8
137.06041	1108.6
137.09676	3747.9
139.07605	1778.2
139.11241	1437.9
141.09157	1533.9
143.08607	4922.9
145.06548	1204.4
145.10188	13189.0
147.0809	8601.3
147.11731	9326.8
148.0043	9418.9
148.08441	1106.9
149.09669	6016.7
149.13306	3035.5
150.89481	892.7
151.0759	3201.0
151.11209	1485.8
153.05489	963.5
153.09146	3499.9
155.08597	4063.1
155.10716	1062.8
157.08682	879.9
157.10138	10180.6
159.08101	1688.3
159.11707	9312.0
161.05969	1647.1
161.09625	4295.7
161.13278	4569.4
162.06775	1007.2
162.09962	771.7
163.0757	1026.1
163.112	4574.4
165.09145	3595.7
165.12787	1240.0
167.07063	1798.8
167.10713	10802.7
169.08585	1762.0
169.10147	3952.8
171.08073	871.2
171.11702	5879.9
173.09671	5356.5
173.13304	7626.6
175.07542	883.1
175.11217	4343.9
175.14844	1397.0
177.09117	1198.4
177.1284	2697.6
181.10217	1511.0
181.12311	1304.9
183.10258	940.2
183.11697	5950.8
183.96237	750.7
185.09674	3560.3
185.13321	6273.9
187.11224	5040.3
187.14897	4028.5
189.09106	914.1
189.12796	3896.4
191.07028	827.5
191.10736	2796.8
193.08661	806.7
193.12318	3648.8
195.11771	4607.9
197.13338	6243.4
197.59976	828.3
199.11267	1042.7
199.14941	9642.6
201.12817	1255.9
201.16493	1108.1
203.10747	3366.8
203.14424	965.3
205.12238	964.2
209.13332	9016.9
210.13574	772.3
211.1131	1025.8
211.14861	7124.2
213.12784	3353.0
213.16423	1091.9
215.14343	2865.9
217.12289	2968.8
217.15907	3218.6
219.10229	860.6
219.13823	1344.9
221.13359	1291.8
221.15411	1117.7
223.13321	989.4
223.14857	4697.6
225.12779	1023.3
225.16411	4475.8
227.14354	7460.0
227.17926	3111.4
228.04816	18272.6
229.15897	5591.7
229.67854	840.4
231.13797	1367.9
232.09532	907.2
233.1176	809.0
233.13234	845.1
235.13303	847.9
239.14314	1001.5
241.12016	1505.0
241.15916	3936.4
241.19525	5154.6
243.13815	3797.4
243.17464	3192.8
244.04366	954.4
245.15387	4518.8
246.11275	3261.4
247.16956	1395.2
249.16435	830.8
250.09032	1740.3
251.17981	9415.2
253.15874	1536.9
253.19472	1875.6
257.15417	2822.4
259.16959	1815.9
259.2066	3256.4
260.16287	1084.7
261.08722	4895.6
261.14908	1193.1
262.10812	1509.7
263.16391	4095.4
263.17856	1059.4
269.19055	16510.1
270.19431	3786.5
271.16971	3177.8
271.20602	3194.5
273.18497	7574.5
274.05392	5452.9
275.16504	12787.6
275.17923	1781.5
276.16708	818.4
281.22684	2831.9
285.18536	1450.3
286.19061	1527.2
287.16501	3656.1
287.20087	15664.6
288.20474	3459.3
289.18021	13847.0
290.18423	2924.9
293.17453	1039.4
293.19052	1065.8
297.18536	3081.8
298.18762	1024.7
299.1637	949.8
299.23743	1893.2
301.18011	852.7
305.17484	1624.9
305.21161	5424.8
305.2272	1248.7
306.21545	1057.5
307.19058	1915.7
309.18423	1492.2
315.15958	1032.0
315.19601	12634.2
315.21164	3413.3
316.20038	1689.8
323.23764	4404.6
329.21039	1045.6
333.17023	3546.8
333.20547	24341.0
333.2236	7692.7
334.21014	5266.2
351.18109	1464.9
351.23325	19873.3
352.23642	1753.0
353.2316	1816.5
355.16357	932.9
368.15045	904.4
369.17291	961.1
369.24313	29229.2
370.24606	3630.1
371.07013	1066.6
386.23322	930.8
387.17816	4252.5
387.25381	17215.6
388.18063	3508.3
388.25632	3328.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DL
PEPMASS=387.251498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -8.0277; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DL
SCANS=2281
ADDUCT=[M+H]+
EXACTMASS=386.244198336992
FORMULA=N/A
SPLASH=splash10-0a4i-1935000000-dcb962a73794d8f00403
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.40717	2533.9
75.46369	2132.5
77.12847	2527.1
79.00063	2183.6
79.05492	7510.9
81.07058	20203.6
83.0498	10329.0
85.06544	5480.7
91.05458	4309.1
93.0705	11480.4
93.75081	2495.5
95.08609	19174.3
97.06535	5722.1
99.08099	4035.1
101.06032	3207.0
105.07027	12953.4
105.12812	2463.9
107.04966	3253.0
107.08582	24773.3
109.06525	15537.8
109.10153	72309.4
111.08119	7597.4
113.0965	7087.5
117.0705	4765.6
119.08561	17894.6
121.06509	3862.2
121.10159	16236.0
123.08047	6045.3
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125.09628	7478.4
127.11211	12248.5
131.08548	13889.5
133.10114	14734.1
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135.11711	10873.3
136.39578	2749.5
137.0965	2909.0
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143.08589	8983.7
143.10719	3368.5
145.10127	22857.3
147.0806	12765.3
147.11674	16796.0
149.05989	4190.3
149.0966	7389.5
149.133	4219.7
151.11218	2932.2
157.10104	12840.6
159.117	28374.4
161.09624	8093.9
161.13235	14913.8
163.11217	7693.1
163.14813	5233.0
169.10156	5212.2
171.11671	14144.0
173.09645	3559.8
173.13297	12818.6
175.01546	39625.7
175.11197	4279.9
175.14912	8134.1
179.06967	3167.9
183.11694	5467.6
185.13216	12386.4
187.11241	2901.7
187.14876	14642.0
189.09154	2991.5
189.12856	4439.2
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191.14313	5233.0
197.13255	7220.8
199.11176	4618.3
199.14871	10206.6
201.12706	4433.1
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203.14345	9464.7
205.12303	4918.0
209.1335	5952.5
211.14877	7314.4
213.12759	5234.1
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215.14293	11773.9
215.17999	3978.7
217.15921	6184.7
221.15392	5634.8
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225.16391	7567.9
227.04607	3056.6
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227.1801	6045.0
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231.07773	4429.7
235.14777	5097.1
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241.15892	6672.2
241.19397	3751.4
243.13789	3411.1
243.17487	4876.2
249.16479	3542.1
251.17902	3194.9
253.19397	2917.3
257.1925	2700.6
259.16879	3197.6
263.1795	3686.4
265.19492	5464.7
267.21121	3794.1
271.20541	6057.4
275.06799	7145.4
281.19406	4568.3
281.22614	9023.4
283.207	4684.1
299.19943	3323.4
305.22531	6020.1
309.22177	5114.8
311.23685	3422.1
313.21573	3340.2
323.23712	45470.0
323.2742	5863.2
327.23285	4093.5
331.13062	60273.7
333.21899	4108.6
341.24637	18849.4
341.28308	3845.4
351.23206	28382.4
351.26987	6717.2
369.24213	49821.7
369.28094	20898.4
370.27805	2711.5
387.21118	16662.1
387.25186	52031.6
387.29224	16210.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DM
PEPMASS=387.253336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -8.0259; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DM
SCANS=2282
ADDUCT=[M+H]+
EXACTMASS=386.246036117987
FORMULA=N/A
SPLASH=splash10-0uy0-2954000000-c9cdd7b954436980a4b7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.15816	1243.7
55.01837	2697.2
55.05471	16718.7
56.76845	935.2
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60.60092	1195.9
62.06036	1574.1
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70.06554	2343.6
71.04941	6755.6
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82.07346	2572.0
83.04929	6563.3
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84.04453	2907.8
84.08097	1366.9
85.06499	19399.1
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87.04444	1235.3
91.05398	9784.1
93.07003	33522.1
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95.0491	6792.1
95.08549	46539.8
95.09153	1518.8
96.08886	5057.1
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99.04419	18626.5
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102.05511	18104.0
102.0615	2463.2
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106.07258	1632.7
107.04922	10064.8
107.08546	43232.5
108.08868	1721.0
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109.10117	27552.3
110.05984	1263.6
110.1048	2299.3
111.04406	5833.6
111.08052	12459.8
113.06012	1371.8
113.09604	5453.1
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115.0756	2210.9
117.06995	6756.1
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120.08093	1419.3
120.08875	2000.1
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121.0924	1711.4
121.10107	45883.0
122.10468	2563.7
123.08047	15891.1
123.11715	9549.0
125.05982	2684.7
125.09626	10417.0
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127.07551	6756.3
129.05492	1719.8
129.06979	1960.2
131.04895	2296.2
131.08542	33683.3
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133.06479	2263.0
133.10121	47228.5
134.10468	3128.9
134.79332	1246.5
135.08044	10506.2
135.11685	27736.5
136.12057	1463.2
137.05963	14930.6
137.09605	14100.0
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138.10028	1474.8
139.07527	2642.8
139.11177	2906.0
140.04625	1607.1
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143.08554	23242.4
144.08899	1968.4
145.06564	1521.4
145.10118	40194.7
146.10443	5270.6
147.08031	8259.1
147.11688	41778.9
148.12027	2989.1
149.09618	20399.0
149.13268	14055.1
150.13586	1848.2
151.07553	5117.9
151.1115	21683.9
152.11551	1493.0
153.09088	7648.4
154.12323	1285.5
155.07037	2372.9
155.08572	13163.3
155.1064	2386.4
157.10126	41144.5
158.1048	5436.5
159.08083	2534.0
159.11688	56736.2
160.12074	9566.3
161.09628	13420.0
161.13268	31288.5
162.13655	2061.0
163.1116	14006.7
163.14816	2694.1
164.0704	1841.3
165.09056	6920.6
165.12758	7394.6
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167.10686	18916.6
169.10088	12808.5
170.10509	2720.9
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173.09598	12922.7
173.13232	29204.0
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174.13664	2981.4
175.07526	2350.3
175.11171	16950.4
175.14803	9313.5
176.11433	2124.7
177.09084	3194.3
177.12712	11203.4
179.10626	10804.1
180.10132	1900.3
181.04945	1782.7
181.08626	1612.8
181.10146	6125.8
181.12206	5848.9
183.1024	2679.9
183.11697	16563.7
184.12119	1768.5
185.09679	2015.0
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185.13222	22448.9
186.13609	5507.6
187.11234	10249.5
187.14799	13039.3
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189.12723	10145.5
191.07011	5846.4
191.10658	11330.4
191.14365	6259.5
193.0858	1745.0
193.12181	11879.5
195.11688	14849.4
195.13602	4771.1
196.12045	1852.0
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198.13632	2112.2
199.11195	6387.4
199.1483	21297.9
200.1503	2696.1
201.12715	12074.7
201.16452	2662.7
202.0892	7015.5
203.06949	1812.4
203.10655	3045.8
203.1433	6118.3
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208.1235	1518.4
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212.15207	3325.3
213.05856	4973.9
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213.16383	19049.9
214.12993	2287.5
214.16763	2072.3
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215.14334	6826.4
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221.15326	2259.5
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225.1273	6978.1
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227.14404	11470.2
227.17908	5555.7
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229.12283	13750.3
229.15881	7477.1
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230.1629	1508.6
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231.1729	1644.3
233.15414	2857.1
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237.16533	9766.2
239.14215	6603.6
239.17993	6550.9
241.15923	6141.3
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250.17047	5633.0
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254.19855	14226.0
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257.15402	2582.3
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259.16891	5652.9
260.2088	1575.5
262.10678	10326.1
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263.17874	2615.4
264.18253	2175.5
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268.18176	2929.0
269.15536	4387.0
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270.19354	6131.3
271.17337	4549.8
271.20551	29183.5
272.18402	1713.1
272.2106	5234.0
273.18625	10788.4
274.21622	9542.0
275.173	1567.9
275.20108	11669.0
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280.17679	1450.5
281.22504	15747.1
282.23166	2411.2
283.16931	1856.6
285.18427	5985.8
286.19177	6290.6
287.16769	3124.8
287.2002	28405.3
288.2034	6684.6
289.17838	2339.0
291.21033	13200.0
292.22736	11363.6
293.21109	6669.1
295.16794	3014.9
297.18472	2402.6
299.19989	5864.6
299.23697	17617.7
300.24106	5643.4
305.07886	2742.5
305.22504	7357.4
306.21933	1298.2
307.19806	1792.1
309.1843	8695.7
309.22079	17521.7
310.1904	2360.7
310.23163	8513.2
315.16046	1812.0
315.19925	8611.2
317.17651	2823.0
317.20984	2360.1
323.20117	1961.8
323.23737	6197.5
324.23975	2547.9
325.21637	8877.6
325.25211	2152.5
326.22238	1782.5
327.12579	5461.1
327.19299	3240.7
327.23163	66850.1
328.23492	20622.1
333.21558	31542.9
334.23376	10560.7
335.18518	2396.3
337.10703	2897.1
341.24802	11133.5
342.25168	5282.9
343.19055	2057.5
345.24371	18597.9
346.24484	5073.6
347.22064	1776.9
350.22153	2034.6
351.12164	2094.5
351.23245	93981.9
352.23755	27404.5
353.23355	2884.3
355.64896	2334.0
368.22894	2304.1
369.24261	106486.5
370.24512	31022.9
386.27502	2691.1
387.17679	52705.9
387.25354	86861.5
388.17834	13451.7
388.25513	26507.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DN
PEPMASS=387.251739
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -8.0275; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF; spectral match to CCMSLIB00012279179, bufalin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DN
SCANS=2283
ADDUCT=[M+H]+
EXACTMASS=386.244439462652
FORMULA=N/A
SPLASH=splash10-0gb9-1956000000-7e21c12684d3dbd0fc5d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05486	7396.1
67.05475	4861.0
69.0337	4403.4
69.07016	4003.0
69.90517	3050.9
70.71817	3074.6
79.05455	5443.3
81.07013	48805.1
83.04895	4718.2
85.06532	6784.7
86.09699	3721.8
91.05411	5491.4
93.07063	34733.2
93.07555	4436.6
95.04983	3386.0
95.08591	62532.9
97.06492	3969.6
99.04373	5833.4
101.05959	6107.7
105.06969	34100.0
107.04918	4202.5
107.08582	40134.2
109.06464	4261.4
109.10128	51345.7
111.08089	5995.0
114.25982	3182.9
117.06977	7618.8
119.08608	35550.0
121.06513	6113.4
121.10059	67331.3
123.07971	7053.8
123.11728	20902.7
125.09589	6478.2
131.08527	37818.6
133.1012	54207.8
135.08057	5955.6
135.11647	47066.5
137.06004	13732.4
137.09505	8144.0
141.07074	4721.2
143.08485	21857.9
145.1008	55742.5
147.08029	4180.7
147.11572	66675.0
149.09537	7937.7
149.13144	26256.4
151.11154	7787.1
155.07056	8849.5
155.08521	8826.7
157.10103	46243.5
159.1167	129415.6
161.09578	7540.2
161.13237	80770.4
161.14427	5642.8
163.11189	20264.1
163.14746	7480.8
165.12791	6797.6
167.07082	5517.1
169.08572	14749.2
169.10033	15073.5
171.11629	32230.5
173.09689	6692.9
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175.11221	21063.6
175.14738	23041.4
177.0914	7357.5
177.12717	18015.0
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181.12169	3714.6
183.11702	23062.6
185.13338	47657.9
187.11299	5488.5
187.14697	20253.0
189.09238	4744.1
189.12689	8990.9
189.16391	5628.1
191.10472	27189.9
191.14342	16786.7
191.72369	3692.5
193.12117	7860.9
193.87935	3861.8
195.10124	4836.9
195.11674	14072.3
197.11717	4296.0
197.13354	26970.4
199.11121	3766.2
199.14816	51593.7
201.12755	5248.6
201.16272	14793.6
203.10602	7065.8
203.14449	4032.8
207.10069	17427.5
207.13744	5681.6
209.11653	5041.8
209.13205	26742.1
211.14703	33913.1
213.12831	8050.7
213.16302	38842.1
215.14323	4405.2
215.17915	6953.5
217.15953	4939.8
221.11583	5649.8
223.14729	6336.1
225.12677	4856.2
225.16188	26331.9
227.14246	7771.5
227.17818	16545.7
229.11955	4069.7
229.15903	12725.2
231.13588	5871.3
231.17589	4402.8
235.17053	5346.4
237.16348	7363.6
239.17838	24207.5
240.1884	5683.2
241.12314	7430.2
241.15866	18487.4
241.19409	27075.4
243.1385	7724.8
243.17447	6572.1
243.21043	18557.1
245.15372	6637.1
251.14049	5042.1
251.17886	27589.7
253.19484	156868.4
254.20152	26948.6
255.13576	7410.2
255.20883	29517.3
257.15359	5803.1
268.18085	5344.8
269.15396	8194.1
269.19165	24678.3
271.20453	53724.1
273.14703	7462.8
281.22479	82858.2
287.16385	7216.1
291.21216	9027.2
293.18753	5012.9
297.18451	5084.5
297.21854	6355.9
299.23444	30639.8
305.22528	37854.4
307.20712	4459.3
307.24289	16131.6
309.18787	7350.0
309.21881	16629.5
315.20923	6911.2
323.23553	53269.0
325.25131	22074.9
327.19598	24094.2
327.22968	8482.5
333.22287	55991.0
339.23294	13558.1
341.24518	46391.9
343.26242	17931.1
351.19626	5926.1
351.23358	183361.0
357.24002	29957.2
359.2598	4596.7
369.24112	351880.0
370.24545	14385.3
387.25174	124463.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DO
PEPMASS=387.251776
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -8.0274; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DO
SCANS=2284
ADDUCT=[M+H]+
EXACTMASS=386.244475704416
FORMULA=N/A
SPLASH=splash10-0gb9-0494000000-7e41b1cac4da6296a1ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.23875	2088.8
56.47051	1971.9
67.05474	4689.6
69.07015	2103.1
81.07027	17005.1
83.04966	2259.7
83.08628	3869.0
84.08132	2236.9
89.02367	3540.9
89.05874	2242.9
92.66049	7300.1
93.07043	14595.6
95.04982	2370.1
95.08579	25785.5
96.452	2229.1
97.06491	5082.3
99.04372	4880.6
101.05958	4703.8
105.06967	12109.7
107.08603	21918.7
109.06463	8554.5
109.10136	15549.3
111.08089	3136.4
117.06976	4007.5
119.08605	14516.9
121.06512	4895.3
121.10065	16925.3
123.0797	14103.7
123.11597	2539.1
125.09588	3153.1
131.08568	15323.2
132.07768	2044.8
133.10135	20464.1
135.08055	8085.8
135.11629	10738.9
137.06004	13384.8
137.09505	10580.5
139.07558	4936.2
143.08484	10197.4
145.10098	26193.3
147.08029	3254.1
147.11595	25851.5
149.05911	2428.9
149.09537	4089.2
149.13162	3671.1
153.0916	3893.5
155.08521	5050.1
157.10129	33726.0
159.08066	3622.3
159.11705	23162.3
161.09578	4207.1
161.13263	14358.2
163.11188	12529.8
165.08968	2942.6
167.0708	14671.1
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169.08572	4155.6
169.10033	10646.7
171.11609	14019.3
173.05801	2663.2
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173.13145	14254.5
175.11285	16000.1
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177.12715	3990.7
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181.12399	2645.8
183.117	11389.3
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187.14697	9260.8
189.12689	5347.9
191.10582	15501.2
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197.13304	26533.4
199.14822	26195.5
201.12483	2718.5
201.1627	2234.9
203.07031	2521.7
203.14172	3594.0
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209.13287	15568.7
211.14774	19419.1
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217.15952	11537.1
219.17351	5383.6
220.17708	8659.1
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224.19423	2402.3
225.16521	8355.4
227.14244	4964.3
227.17816	3151.6
229.15901	9799.5
237.16347	11625.5
239.14328	3150.5
239.17836	15343.8
240.18486	3655.6
241.15865	4661.2
241.19408	36730.5
243.13849	3546.5
243.21042	4507.5
245.1537	3195.1
249.16301	4291.3
250.0569	2487.5
251.14047	3063.6
251.17809	131615.3
252.18588	25273.3
253.15685	3014.9
253.19525	137280.8
253.2218	4461.7
254.19913	3403.0
255.17439	4303.0
257.15359	3656.3
261.14566	2659.2
267.17566	8401.1
268.18082	3311.4
269.1875	429062.2
270.19565	38691.4
271.20526	69906.0
281.18973	4964.0
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285.185	3376.6
287.20078	3131.9
291.17917	2730.4
291.2121	22065.5
293.1875	2944.5
295.16867	2782.9
295.20233	2571.3
297.18451	4182.9
297.21851	2532.8
299.23578	11732.6
303.19217	2730.6
305.22513	11316.7
307.20712	4187.1
309.18784	5600.2
309.21878	27054.8
315.2092	5442.3
323.23474	26789.4
325.25128	3392.7
327.2298	33450.8
333.22296	44430.1
339.22699	3443.6
341.24399	16051.2
351.23373	161837.7
351.2774	2408.7
352.23471	4009.1
357.24048	15275.4
369.19363	4199.5
369.24118	154736.9
370.24542	5342.1
387.25693	74602.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DP
PEPMASS=387.251985
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -8.0272; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DP
SCANS=2285
ADDUCT=[M+H]+
EXACTMASS=386.2446853767861
FORMULA=N/A
SPLASH=splash10-0gid-1869000000-52e79d37406267631f1e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05487	5642.7
57.07043	16903.6
57.44518	2728.3
67.05467	14485.4
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92.65804	4190.9
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99.04412	7284.3
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105.0699	72113.9
105.81055	3193.7
107.08569	102637.4
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109.10118	59658.7
111.08034	4228.3
111.11709	4354.3
112.33733	2667.2
113.09608	3386.7
114.09058	3414.7
115.0389	20815.1
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119.08539	48499.0
121.06457	15342.5
121.09325	4985.6
121.10119	104642.8
123.08048	33335.6
123.11681	25257.0
125.09573	5672.7
129.05466	32279.0
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129.09003	3068.6
131.08525	28290.3
133.10103	60848.1
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137.05923	21477.5
137.09569	13567.9
139.07501	6678.6
143.08495	19384.5
143.10579	3162.6
145.10097	69709.7
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147.11662	99221.8
149.09572	4179.7
149.13232	32868.4
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155.0701	25330.4
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175.14795	49788.8
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177.16266	2977.1
179.10611	5570.0
179.14319	3500.0
181.10089	3771.0
181.12105	3724.8
183.11627	14392.8
184.07306	6678.4
185.13231	35094.4
187.11168	4070.9
187.14784	69291.0
189.09001	5627.1
189.12665	19115.1
189.16394	28398.7
191.10672	22090.4
191.14227	7408.0
193.12231	4741.8
195.10069	5082.8
195.11725	7411.0
197.11662	4151.9
197.13194	31748.2
199.1302	6297.5
199.14774	112973.9
200.15356	3815.7
201.12666	5664.0
201.16306	32181.1
203.10527	6552.3
203.14255	18119.9
203.1786	14599.9
205.12204	5982.7
205.15843	5458.5
207.10123	15052.3
209.1153	6327.4
209.1315	17321.9
211.13391	3142.5
211.14816	40312.4
213.12791	4069.3
213.16359	51130.3
215.14343	32030.6
215.17833	44712.5
217.15785	42769.3
217.19417	6170.2
219.17308	3574.7
221.11658	18096.6
223.13022	6080.3
223.14798	11693.5
225.12753	4264.2
225.16455	32972.5
227.1423	22972.5
227.17842	21728.5
229.15875	58316.8
229.19402	17535.8
231.0768	14771.3
231.13669	5768.9
231.17358	23310.5
233.11671	4142.7
233.15271	5101.1
235.14882	4723.3
235.16901	16138.1
237.16479	4615.9
239.1787	15008.0
241.1218	11329.2
241.15813	13476.4
241.19458	13889.2
243.13731	41461.7
243.1731	15513.2
243.21001	6851.3
245.18967	4213.1
249.16377	6176.3
251.18141	5266.7
253.15681	4247.5
253.1949	37500.2
254.20264	13173.9
255.18416	4141.3
255.20995	40866.0
257.15295	17758.3
257.18854	4301.2
257.22531	5799.1
261.14838	27698.5
263.16171	6462.2
265.19559	27566.7
267.173	6133.5
269.18954	4711.1
271.20514	23245.7
273.14792	13946.5
273.22079	64079.5
275.06821	22660.6
275.16342	27365.0
277.1785	4831.7
279.20923	20967.5
281.19	15701.2
281.22577	168500.3
282.22928	6494.2
287.16336	26383.9
293.18848	5286.4
295.24008	14557.1
297.22095	115663.5
299.20346	6736.3
299.23615	135116.6
301.17905	3983.3
305.22675	82410.9
307.2403	6155.2
309.21866	4751.8
313.17731	14129.1
315.20734	6682.7
317.21124	32689.7
323.2363	385855.9
323.26962	6398.1
324.23801	5399.3
325.25183	18153.6
327.19348	6055.3
327.23108	4781.1
329.21075	4148.1
331.12976	93749.7
333.21997	59442.6
341.24664	239486.0
342.2511	4230.9
351.23105	359540.2
351.26605	5071.3
352.23416	18383.5
359.25592	6784.7
369.24139	430828.5
369.27917	11547.4
370.24384	19082.2
387.25052	260915.3
387.29025	31608.9
388.25381	6610.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DQ
PEPMASS=387.252593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -8.0266; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF; spectral match to CCMSLIB00005464808, "(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DQ
SCANS=2286
ADDUCT=[M+H]+
EXACTMASS=386.245293417797
FORMULA=N/A
SPLASH=splash10-1009-1966000000-184a25de3fde9fd4b853
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01829	1962.6
55.05473	18811.6
57.03401	2169.8
57.0705	1974.5
57.90788	1276.3
59.04966	1461.3
67.05452	14350.9
69.03394	1739.6
69.07025	12300.4
71.04947	6916.8
79.05421	13913.1
81.0337	1332.6
81.07001	49093.1
82.07331	2774.9
83.04918	6940.8
83.08575	16373.3
85.06483	19994.1
86.05994	1169.4
86.09618	2942.6
89.05972	1451.3
91.05416	12045.7
93.06418	2039.1
93.06993	42871.5
94.07306	1762.2
95.04908	5702.1
95.0855	52437.7
96.08887	2748.6
97.0647	12215.3
97.1011	7614.4
99.04406	14281.8
99.08038	6353.0
101.05965	17677.6
102.06274	1406.0
102.23336	1363.0
105.06984	33767.9
106.07321	2692.0
107.04906	8035.0
107.08546	48576.0
108.08916	3222.1
109.06467	11223.4
109.10123	33481.0
110.10448	2183.3
111.04416	1640.2
111.08041	21140.6
113.05968	2768.0
117.0697	8190.3
118.07325	1421.5
119.07765	2297.1
119.08556	44013.9
120.08843	4727.1
121.06469	18952.2
121.09248	1570.4
121.1011	42960.0
123.08045	22628.7
123.11677	14130.6
125.05975	2969.6
125.09599	13459.4
126.09106	11418.7
127.07536	2681.0
128.10696	2514.7
129.05473	1911.5
129.06982	8153.5
131.08542	40289.3
132.08852	5748.2
133.06476	5196.1
133.10114	36559.0
134.10483	2021.5
135.08047	15758.0
135.11664	27864.0
136.12022	2279.5
137.05968	5392.2
137.09634	16642.8
138.09987	1595.0
139.0751	12644.3
139.11209	2509.0
143.0854	26201.5
145.10117	53421.9
146.10458	5353.3
147.08018	11278.6
147.11673	50819.0
148.11998	8524.1
149.05991	2015.2
149.09605	18262.3
149.13251	17069.3
150.13551	2075.8
151.07497	2842.8
151.11157	9979.1
153.05394	1402.1
153.09113	10947.3
155.08559	21128.2
156.09048	1506.9
157.10121	65884.2
158.10449	7397.5
159.08038	6117.4
159.1035	2296.1
159.11684	66070.4
160.12032	9967.9
161.09604	17754.2
161.13245	43400.3
162.09906	1625.8
162.1357	6350.6
163.07544	2246.3
163.11185	12453.8
163.14845	3008.0
164.07016	9001.4
165.0901	9891.6
165.12747	7175.2
167.07007	5098.3
167.08485	2264.3
167.10634	12473.7
169.08653	3965.6
169.10057	23264.2
170.10501	1492.0
171.10246	2272.8
171.11671	39191.8
172.12064	5704.5
173.09625	10191.8
173.13229	32306.8
174.13591	6256.2
175.1114	27346.6
175.14803	9784.4
176.11517	1751.2
176.15189	2038.3
177.05444	1411.0
177.09097	2867.7
177.12683	10830.2
179.07053	1991.3
179.10672	13981.9
180.10136	2969.1
181.08708	1743.5
181.10143	9866.9
181.1219	5526.6
182.08083	10692.1
182.10597	1328.1
183.11665	29051.1
184.12062	6786.2
185.09639	3230.7
185.11725	2670.3
185.13245	36020.9
186.13591	2975.1
187.1113	8860.5
187.14828	12061.0
189.0909	8815.1
189.11188	2663.3
189.12721	12186.8
191.10666	7983.1
191.1431	5568.7
193.10307	1707.7
193.12167	12058.3
195.10033	2345.3
195.1167	23012.2
195.13522	2626.0
196.12056	2957.8
197.13237	29585.2
198.13602	8612.1
199.11176	2770.5
199.14793	36940.3
200.15182	2580.8
201.09091	7783.7
201.12617	9446.1
201.1637	8503.3
202.13013	1788.7
203.10683	5997.4
203.1427	5768.1
205.12207	5124.6
207.10025	2697.7
207.1171	4918.5
207.13785	14121.7
208.12447	2316.5
209.13261	78664.0
209.15059	2837.7
210.13606	16186.2
211.11281	1858.4
211.14799	31544.8
212.15169	7006.1
213.12811	9476.5
213.16437	14778.7
214.16739	1858.1
215.1436	9612.3
215.18069	2381.4
217.12294	7098.1
217.15836	1992.6
219.11826	2660.2
219.13792	5278.3
221.11436	2168.7
221.1328	9087.7
222.13637	1919.8
223.14813	27729.0
224.15187	5423.5
225.12891	11206.1
225.16385	14140.0
226.13089	1687.2
226.16568	1484.9
227.14325	50644.2
227.17918	7319.9
228.14659	8578.0
229.15799	11251.6
231.13766	7076.4
231.17479	5615.0
233.13258	2391.6
233.15404	7459.5
235.14948	17081.9
236.15202	2070.4
237.16403	19531.4
239.14282	8437.7
239.17897	5873.0
241.1228	2889.1
241.15784	14419.0
241.19485	15714.8
242.16153	2217.5
242.19865	3129.5
243.13783	13493.4
243.17268	4677.6
243.21075	19318.5
244.14154	1919.3
244.2132	2553.2
245.15364	23092.7
246.15936	3799.1
247.14705	7741.1
247.16954	6578.8
249.16368	13423.2
250.16907	9772.4
251.14256	2285.3
251.17908	22565.9
252.18231	1866.4
253.15869	8599.9
253.19482	126837.6
254.19868	30850.2
255.17474	1862.7
255.20648	1894.8
257.15274	5985.1
259.14639	2759.4
259.17044	12203.2
260.1738	1750.5
261.16229	2068.4
261.18536	6847.1
263.1781	7514.6
265.15738	2697.4
265.1944	1832.9
267.17474	10381.4
268.17929	4514.2
269.15329	6278.4
269.18896	16731.6
270.19397	2358.1
271.17007	8324.8
271.20502	67325.7
271.2355	2637.1
272.20837	14541.2
273.16251	5595.4
273.18753	2453.8
275.16058	1324.8
275.17941	6071.1
277.15701	2838.4
277.19574	3131.1
279.17328	6824.4
280.1759	2104.2
281.18951	5967.8
281.22589	21073.4
282.22894	9053.9
283.16891	22690.2
285.18503	18166.8
286.18768	6588.1
287.20166	9609.8
288.2037	1898.8
289.17825	2683.6
291.17352	8661.5
291.20993	13510.4
292.21643	2385.5
293.18979	14099.4
295.05081	1555.1
295.16794	6844.7
295.20496	6520.8
297.18494	8351.0
299.19916	6637.4
299.23624	25810.4
300.2395	3124.2
305.17349	1866.8
305.22754	15097.5
307.20575	2249.2
307.23993	4599.9
309.1839	10830.8
309.22052	23454.8
310.19016	2772.2
310.22583	8348.1
311.19919	8567.3
312.20267	2403.5
313.21463	6462.8
315.15869	1959.9
315.20865	29046.7
316.21283	10028.0
323.23672	19290.0
324.24088	6443.3
325.21661	3977.5
325.25232	11912.0
326.25632	2453.6
327.19638	3506.9
327.23129	86120.7
328.23453	27029.8
329.17422	7747.3
329.23978	1983.7
333.16849	2582.5
333.22162	87868.6
334.22501	26738.2
335.22205	1602.6
341.24805	8453.3
342.25104	2199.6
343.22723	1940.9
345.24234	30411.5
346.24591	11196.2
347.18478	2273.0
351.23175	168280.8
352.23538	56151.1
357.24359	2174.5
369.16791	4841.0
369.24243	171088.5
370.19989	3097.7
370.2457	43564.6
386.29071	1720.8
387.18066	37011.6
387.25229	178599.7
388.17923	9329.1
388.25558	54682.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DR
PEPMASS=387.252149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -8.0271; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DR
SCANS=2287
ADDUCT=[M+H]+
EXACTMASS=386.2448486
FORMULA=N/A
SPLASH=splash10-00kr-0549000000-9492cff9442dc9f869f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06982	21.0
95.0853	45.0
101.06074	30.0
105.06959	30.0
107.00507	31.0
107.22005	16.0
109.06895	38.0
109.10097	99.0
113.06052	23.0
119.08442	67.0
121.08663	31.0
121.10667	56.0
122.10704	27.0
122.97337	13.0
123.07832	28.0
125.1016	28.0
127.06792	24.0
129.97467	33.0
131.08711	41.0
133.09966	83.0
135.08829	36.0
135.11494	28.0
139.97563	25.0
141.06787	25.0
141.08888	22.0
142.08195	16.0
143.08485	66.0
145.10446	84.0
145.15617	26.0
147.11787	30.0
148.12103	27.0
149.09677	30.0
149.13364	62.0
149.53824	40.0
150.10277	23.0
151.11108	14.0
153.06599	19.0
155.08592	146.0
156.08759	57.0
157.0985	17.0
158.106	14.0
159.06839	30.0
159.11783	48.0
161.09244	17.0
161.12738	51.0
162.10606	26.0
163.10867	100.0
165.12357	16.0
169.07994	21.0
169.10306	56.0
171.07726	23.0
171.11517	42.0
173.0571	26.0
173.09584	194.0
173.13333	71.0
174.10283	37.0
174.13	28.0
175.10291	33.0
175.14716	20.0
177.12869	22.0
179.09259	64.0
180.09067	40.0
181.06381	35.0
181.10185	33.0
183.11789	121.0
183.26598	44.0
185.07703	25.0
185.13365	67.0
186.0959	17.0
186.13417	20.0
187.15567	25.0
188.15042	20.0
189.08749	24.0
189.15723	23.0
191.14377	42.0
193.09724	30.0
193.11713	23.0
193.15433	30.0
194.11629	25.0
195.11775	23.0
196.11887	23.0
197.0809	33.0
197.13168	27.0
198.12254	21.0
199.11453	15.0
199.14842	47.0
200.12408	22.0
200.14726	24.0
201.16441	49.0
203.79308	25.0
207.14314	16.0
209.1288	77.0
210.14117	192.0
212.15108	23.0
213.15216	26.0
214.12404	21.0
215.14328	28.0
215.17845	128.0
217.15363	24.0
219.12079	28.0
219.17349	23.0
222.12625	26.0
223.14354	28.0
224.14511	16.0
225.07666	17.0
225.15947	47.0
226.13	24.0
226.75569	51.0
227.14296	107.0
228.08975	22.0
228.1469	16.0
228.1946	21.0
229.10565	23.0
229.16385	37.0
233.11353	24.0
233.15352	24.0
234.14217	28.0
237.14244	60.0
237.16069	50.0
237.21321	24.0
238.13045	33.0
238.53627	20.0
240.15042	25.0
241.16579	20.0
243.14243	28.0
243.17194	23.0
246.19427	16.0
247.16296	71.0
249.16389	69.0
250.16675	19.0
251.15758	20.0
252.18404	16.0
253.15334	33.0
253.5551	22.0
254.16423	23.0
255.17429	17.0
255.20535	23.0
256.21155	31.0
257.18741	16.0
259.16943	49.0
261.18594	67.0
263.202	21.0
265.01321	26.0
265.04831	24.0
265.21707	23.0
266.19815	15.0
267.17212	36.0
268.18042	23.0
269.17944	16.0
271.17783	21.0
273.17953	22.0
279.1308	21.0
279.17188	17.0
279.23099	54.0
280.21896	20.0
281.06314	18.0
281.22485	24.0
285.22733	17.0
287.1915	49.0
291.22797	25.0
293.18826	64.0
295.2373	55.0
297.15466	25.0
299.19806	23.0
303.19287	18.0
303.23099	18.0
304.19644	15.0
305.02936	38.0
305.2262	19.0
309.18887	26.0
310.19522	30.0
311.1987	237.0
312.19586	53.0
312.29135	40.0
312.5296	22.0
312.90616	12.0
313.21375	26.0
313.25397	24.0
314.44479	39.0
315.20554	19.0
317.21631	23.0
317.2562	21.0
319.23444	20.0
323.17459	21.0
323.23648	37.0
325.21823	87.0
327.26636	142.0
332.04996	25.0
333.20169	30.0
335.2301	30.0
335.73975	26.0
337.25867	15.0
339.19843	16.0
340.19513	26.0
341.21451	21.0
341.23718	30.0
343.68787	27.0
345.2778	23.0
349.27188	20.0
350.24731	24.0
351.03152	20.0
351.23425	131.0
352.12061	31.0
352.23459	20.0
353.24884	86.0
354.24741	16.0
355.26212	293.0
363.7724	25.0
365.24194	11.0
367.25879	15.0
367.27701	26.0
368.28458	31.0
369.24081	672.0
369.49835	33.0
370.24484	202.0
371.03229	22.0
371.25558	116.0
372.22864	18.0
373.24088	41.0
373.27243	135.0
378.56122	41.0
380.16595	31.0
382.97519	19.0
384.0658	22.0
385.1254	19.0
385.15488	21.0
385.18015	29.0
385.22461	51.0
385.27316	91.0
386.13943	37.0
386.28622	56.0
386.3501	19.0
386.55206	12.0
387.25244	943.0
387.3696	14.0
387.73468	18.0
388.25534	384.0
388.86386	12.0
389.19217	17.0
389.26538	136.0
390.27417	68.0
391.20895	36.0
391.28033	28.0
399.16934	23.0
442.71378	25.0
514.27631	18.0
669.27551	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DS
PEPMASS=387.252143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=41.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -8.0271; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DS
SCANS=2288
ADDUCT=[M+H]+
EXACTMASS=386.24484317
FORMULA=N/A
SPLASH=splash10-05mk-0934000000-9117a524ad48f1afd33b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05709	53.0
81.07021	256.0
83.08476	32.0
85.06407	54.0
91.05168	75.0
92.05845	24.0
93.06812	103.0
94.7308	36.0
95.04799	34.0
95.08582	117.0
97.10068	34.0
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101.05733	40.0
105.04594	40.0
105.07308	54.0
106.07772	33.0
107.08548	522.0
108.08808	27.0
108.84288	33.0
109.06303	114.0
109.10038	107.0
113.0399	28.0
115.05521	50.0
116.07091	23.0
117.06905	85.0
119.05129	22.0
119.08471	519.0
120.75041	22.0
121.06722	63.0
121.10336	273.0
123.08006	43.0
123.11549	112.0
125.09831	35.0
128.05986	29.0
128.07744	36.0
129.0683	53.0
130.07545	49.0
131.05244	25.0
131.08299	110.0
132.08452	19.0
133.06235	48.0
133.10075	268.0
133.27075	17.0
134.10808	85.0
135.07903	83.0
135.1178	89.0
136.12004	46.0
137.10023	26.0
139.47711	16.0
142.05571	20.0
142.07591	107.0
143.04721	28.0
143.08572	306.0
144.09128	55.0
145.1003	587.0
147.08276	67.0
147.11566	495.0
147.31032	24.0
148.29163	18.0
149.09885	97.0
149.1319	624.0
150.1373	51.0
152.15813	59.0
153.08893	70.0
156.09634	37.0
157.10085	219.0
158.07295	29.0
158.10538	30.0
159.11867	263.0
161.13298	335.0
162.13197	26.0
163.11308	34.0
163.14847	91.0
164.07906	27.0
165.06796	21.0
165.08688	112.0
167.08586	82.0
167.14902	48.0
169.09758	46.0
171.11642	122.0
172.12779	29.0
173.08882	62.0
173.13261	259.0
174.10033	56.0
175.06335	29.0
175.11131	82.0
175.14383	55.0
177.1257	16.0
177.16216	28.0
178.07318	34.0
179.10402	44.0
181.09886	67.0
181.11884	66.0
183.05284	37.0
183.11539	143.0
184.10062	36.0
184.80453	14.0
185.13005	308.0
185.63383	24.0
186.10007	22.0
187.10684	26.0
187.14857	181.0
189.12901	60.0
189.15981	65.0
190.71124	16.0
191.11372	34.0
191.1875	26.0
193.10242	26.0
195.06895	46.0
195.11966	83.0
196.12877	21.0
197.13153	89.0
199.0755	30.0
199.14836	353.0
200.05933	15.0
200.08388	22.0
200.15347	52.0
201.1606	80.0
203.14046	26.0
203.18629	34.0
205.15674	113.0
206.11032	25.0
206.15889	26.0
207.12198	27.0
207.17172	24.0
208.12392	38.0
209.13385	26.0
210.14342	20.0
211.15111	81.0
212.12149	26.0
213.12108	31.0
213.16641	128.0
215.18115	118.0
215.21483	42.0
217.16284	45.0
219.1385	38.0
219.18182	23.0
221.13397	63.0
221.15547	35.0
223.14905	162.0
224.12074	20.0
225.1257	49.0
225.16753	99.0
226.15649	40.0
226.18011	54.0
227.17734	27.0
227.84953	41.0
229.15958	36.0
231.13812	43.0
231.17448	32.0
231.80295	33.0
233.15189	37.0
233.18739	26.0
234.15599	32.0
235.14481	62.0
235.16328	66.0
237.17149	84.0
239.1489	22.0
239.1841	71.0
241.14055	20.0
241.18924	38.0
242.16487	29.0
243.17404	118.0
245.16379	31.0
247.16434	56.0
249.15919	17.0
249.1814	26.0
251.1813	72.0
252.18556	36.0
253.15265	34.0
253.18936	23.0
254.1992	34.0
257.19156	44.0
259.11096	52.0
261.17578	34.0
261.22559	29.0
263.18973	23.0
264.17874	34.0
265.17181	73.0
267.2027	35.0
267.82709	22.0
268.19531	21.0
269.17548	119.0
271.1655	54.0
271.20972	24.0
275.20932	32.0
277.19168	26.0
278.15332	29.0
279.21359	30.0
280.21268	30.0
281.22522	125.0
281.94754	14.0
282.08661	36.0
283.20255	30.0
285.18222	46.0
285.22501	29.0
293.18668	26.0
294.23611	21.0
295.16476	28.0
296.21021	33.0
296.24738	33.0
298.53015	32.0
299.20193	76.0
300.23584	26.0
303.24112	28.0
305.22943	75.0
309.12534	12.0
309.25842	203.0
311.19586	34.0
312.1965	25.0
313.21658	31.0
314.18869	13.0
319.24899	67.0
323.19089	50.0
323.23654	426.0
324.23764	40.0
325.24875	23.0
327.26825	121.0
328.91376	44.0
329.20087	51.0
329.24243	26.0
330.20016	25.0
333.21832	37.0
337.25168	99.0
340.24774	31.0
341.17282	30.0
341.2464	482.0
342.24988	103.0
343.2597	67.0
346.89392	33.0
351.15604	17.0
351.22931	76.0
351.25079	53.0
352.23752	80.0
354.22867	48.0
355.26083	393.0
358.77765	16.0
359.24225	20.0
368.21722	31.0
369.14334	24.0
369.24066	757.0
370.24521	334.0
371.01196	11.0
371.24832	65.0
371.29489	26.0
373.11566	22.0
373.27017	376.0
385.24475	35.0
385.34573	77.0
386.22354	29.0
386.33926	31.0
387.24692	130.0
388.26279	109.0
389.16061	29.0
389.26392	59.0
391.15826	25.0
391.27777	27.0
392.95493	25.0
405.16345	64.0
406.1763	29.0
1751.08057	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DT
PEPMASS=387.252716
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -8.0265; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DT
SCANS=2289
ADDUCT=[M+H]+
EXACTMASS=386.245416064453
FORMULA=N/A
SPLASH=splash10-0006-4943000000-1d4dbc39d22036835891
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
63.15269	1945.1
63.15654	2100.0
63.17249	1931.4
63.1799	1655.3
64.75639	1297.4
65.90619	1957.1
65.94058	1250.4
65.95414	1605.1
65.97288	1486.2
65.97488	1740.1
65.98064	1513.8
65.98279	2042.5
65.99213	1462.3
65.99415	1589.3
66.01143	2204.3
66.01608	2022.8
66.01881	1966.1
66.02148	1243.9
66.05949	1291.8
69.00709	1507.1
69.02754	1499.1
69.02962	1401.5
69.05319	1674.2
69.06982	3249.6
69.11848	1528.6
69.53068	1537.5
72.18351	1719.6
72.25295	1914.1
72.27499	1477.0
72.27744	1881.8
72.29464	1603.9
72.30254	2347.1
72.31348	1813.5
75.02603	2268.7
75.76208	2235.3
75.78333	1439.8
75.78603	1641.2
75.78973	1445.3
79.0542	4089.0
79.42893	1423.8
79.48473	1380.5
79.50268	1617.7
79.50536	1448.9
79.52819	2044.4
79.53172	2248.4
81.06979	5085.6
83.04898	1822.1
83.08552	2160.9
83.52666	1542.2
83.55434	2175.1
83.55768	1583.0
84.83842	1562.2
85.06461	2356.0
87.23331	1279.0
87.8941	1672.1
87.89754	1479.9
87.90253	1671.4
91.05422	2736.5
92.5302	1729.7
92.57992	2029.8
92.58472	1518.4
93.03661	13221.2
93.06989	6130.1
95.04919	2668.1
95.08548	11185.8
97.10114	2303.8
97.58743	1547.2
97.65726	1391.3
99.04399	1408.0
99.08049	2476.7
101.95335	1617.5
103.01984	1476.7
103.08252	1399.4
103.0983	1570.2
103.10211	1745.8
103.1286	2239.3
105.06969	6722.7
106.55032	1660.4
107.08542	11653.7
108.99137	1294.7
109.06476	2708.7
109.0728	1511.9
109.07674	1482.4
109.10104	7083.5
109.10503	1879.3
109.14217	1693.9
110.47054	1506.1
111.08038	2342.7
115.05714	1537.4
115.6501	1940.2
117.06984	1904.1
117.96942	1309.8
119.08546	9348.7
119.09016	1531.6
121.06464	1828.1
121.101	7648.6
123.08033	3950.2
123.1167	7632.3
127.07499	2509.3
131.08533	3234.1
133.10098	10441.2
135.08031	4153.3
135.11673	8391.9
137.06021	1474.0
137.13229	4088.3
139.07515	2508.7
139.12431	1341.5
141.01823	2400.4
141.09073	1822.5
145.10091	6099.7
147.11661	10757.5
149.09613	1959.0
149.13199	3497.9
151.07568	1661.2
151.11169	2463.4
157.10086	2777.4
159.11655	6124.6
161.09621	1634.8
161.13219	8145.2
163.11115	1843.6
163.14781	2637.0
165.12706	1791.8
167.10663	1859.5
171.11671	13519.2
173.0954	1823.3
173.13216	6952.0
173.62952	27595.7
175.14796	10490.4
179.10652	1895.7
181.12183	1930.3
185.13213	7157.5
187.11188	1768.0
187.14781	6211.3
193.12206	5602.5
193.1582	2535.7
195.11668	2119.2
197.13197	5356.5
199.14786	8457.8
201.16307	2294.1
207.13737	2607.5
211.14771	1666.8
211.18036	4117.2
213.12709	7875.3
213.16338	10756.6
215.14284	3314.9
221.15341	1610.7
223.14764	1710.8
225.16339	3070.9
227.14243	2473.4
227.17917	3380.3
229.15855	2367.1
231.13766	11073.5
232.05521	1442.7
232.11574	1322.1
233.15318	9368.9
239.17938	1876.7
241.15837	4347.8
241.19441	1864.8
245.15352	7416.5
247.16891	6694.2
249.16331	1586.3
254.20259	1856.5
259.14667	1795.9
259.1687	5940.8
273.18518	2445.4
276.23941	1379.7
276.34122	1531.6
277.21555	1474.3
279.21011	3983.7
281.22586	15834.9
288.20285	2622.1
295.2056	1676.1
295.24216	1919.4
299.20001	1708.2
302.89453	1645.3
305.22513	6318.3
312.15628	1453.1
323.23645	10619.1
333.22205	1998.8
341.24689	77153.1
351.23355	3322.7
369.24258	3758.9
381.6026	1851.5
387.0954	2699.5
387.25208	2352.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DU
PEPMASS=387.252642
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -8.0266; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF; spectral match to CCMSLIB00005464808, "(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DU
SCANS=2290
ADDUCT=[M+H]+
EXACTMASS=386.245342409177
FORMULA=N/A
SPLASH=splash10-0lej-2955000000-5e06622c585636896166
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.05238	1103.1
52.01155	1148.0
54.23082	1005.0
55.01843	1878.3
55.05476	17948.9
57.03393	2059.9
57.07044	1287.0
58.62784	1015.6
59.06087	8385.9
60.0449	15687.5
60.05607	5752.4
61.64935	1130.0
67.0546	11776.0
69.07024	10098.3
71.0496	6015.0
71.08592	2308.4
78.06721	1169.2
79.05445	8497.1
81.03355	1460.0
81.07008	37552.7
82.07362	2152.9
83.04933	9794.0
83.08567	10670.5
85.06485	16091.0
86.06043	1220.2
87.04433	2352.7
89.05988	1507.2
89.36648	1195.6
91.05409	13816.8
93.07001	29042.7
94.07375	1474.1
95.04905	7031.2
95.0856	43583.0
96.08886	2515.4
97.06473	15663.2
97.10089	4232.5
98.81528	1518.7
99.04412	24438.4
99.08041	5465.7
101.05972	26738.1
102.05492	6380.3
105.06991	28759.9
107.04913	5252.2
107.08554	34436.9
108.08894	2580.6
109.06516	9875.6
109.10121	25960.2
111.08045	8826.5
111.11639	1487.2
113.05939	1262.6
113.09585	1247.8
115.07553	3191.1
117.06988	9142.2
119.08559	29802.3
120.08874	1546.0
121.06496	8933.8
121.10123	32680.8
122.10459	2286.4
123.08038	21209.1
123.1167	9392.3
125.09621	8365.0
126.10001	1654.2
127.07545	2534.1
129.05385	3746.0
129.06976	3086.4
129.09189	1449.5
131.04932	2251.1
131.08575	26745.4
132.08922	2632.2
133.10123	59264.1
134.1044	7021.8
135.08041	8128.3
135.11688	20946.0
136.12056	1525.1
137.05934	11111.1
137.09572	10115.4
137.13206	1558.9
139.07582	5098.6
139.11192	4558.8
141.06975	1752.4
141.09116	2134.0
143.08569	19686.1
145.06628	1756.9
145.1012	47677.5
146.10458	7579.6
147.08041	8009.9
147.11685	36451.1
148.12041	1686.3
149.09634	14872.7
149.13271	12041.4
151.03835	2190.5
151.07587	2058.7
151.11183	38982.0
152.11472	2397.1
153.05403	1694.0
153.09148	5302.2
155.07104	2942.1
155.08571	13966.7
156.08911	1679.1
157.10129	44878.0
158.10477	8246.2
159.08102	2580.5
159.11699	51267.1
160.12033	6441.2
161.09641	13583.2
161.13258	20568.2
162.13638	1307.3
163.07552	1965.7
163.11186	24956.3
163.14807	2635.1
165.09137	7031.3
165.12747	5999.1
167.07071	9850.3
167.08389	1502.9
167.1068	10838.8
169.10109	15021.7
170.10452	2203.5
171.08101	2120.0
171.11678	24033.7
172.12076	5241.0
173.09651	14770.3
173.13261	35078.1
174.13683	2333.3
175.07541	1573.9
175.1118	25366.7
175.14827	5740.4
177.09148	2889.3
177.12776	13328.9
178.13034	1573.2
179.10664	12329.4
179.14323	1476.7
180.10172	1837.6
181.04948	3129.8
181.10167	5371.8
181.12141	11724.8
183.11688	20430.4
184.12048	1920.9
185.09558	1668.0
185.11751	2270.5
185.13222	20192.2
186.13649	1729.8
187.11192	10062.3
187.14804	10004.6
189.12744	9165.9
191.07019	6086.6
191.10651	10354.1
191.14262	5876.9
192.14609	1705.9
193.10405	2288.8
193.12247	13971.1
194.12572	1983.0
195.10144	2083.9
195.117	15239.0
195.13777	5926.1
196.1205	2510.2
197.13234	21765.3
198.1362	5503.0
199.11188	5863.2
199.14821	16083.1
200.16576	5062.7
201.12807	12279.2
201.16347	2690.8
203.1062	2634.3
203.14374	2447.8
205.12277	5347.7
207.1181	2602.6
207.13802	8965.5
209.13264	28313.3
209.15228	2159.7
210.13696	5981.8
211.14822	18000.1
212.15221	3211.5
213.05862	7054.6
213.12758	13368.1
213.16306	14599.0
214.16696	2272.0
215.06818	1578.3
215.10829	1576.8
215.14334	8839.9
215.17999	1954.1
216.14633	1562.4
217.12248	7184.0
217.15904	2155.0
219.13792	9653.7
221.13211	5567.9
221.15237	1840.7
223.14917	14309.6
224.15154	2121.8
225.12808	7825.7
225.16472	8485.7
227.14395	14341.5
227.17978	7099.6
228.14604	1743.0
229.12234	15905.0
229.15968	7698.9
229.19467	1609.1
230.12476	2055.7
231.13799	6472.2
231.17456	2386.5
233.13385	2066.8
233.15381	5610.0
235.14844	6100.8
236.15231	2328.4
237.16655	9394.3
238.0755	5238.5
238.16663	1878.6
239.14316	7712.4
239.17984	2829.6
240.1461	1586.3
241.1588	9760.9
241.19508	15535.3
242.1638	1696.7
242.19812	5290.3
243.13751	9151.3
243.17537	5230.8
243.2112	6028.9
245.1545	6192.8
247.13171	11978.1
247.1692	5964.0
247.20709	2164.3
249.16365	6408.5
250.17078	9977.3
251.14168	1648.0
251.17903	16932.0
252.18394	2165.5
253.15833	4086.6
253.19501	35568.4
254.19743	9155.6
255.17497	5750.0
255.20821	1549.4
256.08572	1449.0
257.15286	3217.6
257.19089	1390.5
259.16986	6878.5
260.13068	1625.7
261.12909	10626.6
263.1792	1914.6
267.17468	2221.1
268.181	6914.6
269.1568	4362.3
269.18973	26452.8
270.19324	3011.7
271.1712	4959.4
271.20551	20580.0
272.2092	2958.6
273.18668	2993.3
274.18918	1478.4
274.21649	1888.1
275.20099	7382.2
281.15439	1618.6
281.19543	1503.4
281.22638	8732.8
282.22992	1574.5
283.16873	1525.1
285.18448	5773.9
286.19138	10523.2
287.16824	2942.1
287.19965	21790.2
288.20407	5235.0
291.17844	2539.2
291.21075	22973.7
292.2178	2930.0
293.18808	2517.9
295.16925	5911.8
297.18521	6294.2
299.2005	6219.8
299.23581	9120.2
305.08051	5201.4
305.22403	7431.0
306.22504	2461.8
309.11627	1846.9
309.1846	27896.0
309.22113	18093.3
310.18811	6825.6
310.23233	7211.8
311.19934	2549.0
313.21475	2681.0
315.21033	16142.7
315.64447	1552.1
316.21487	2381.7
319.09644	2408.4
323.20312	1520.4
323.23657	10058.2
324.24258	1643.9
325.21573	6060.2
325.25302	1656.6
326.21863	1713.4
327.12714	14366.4
327.19647	2937.6
327.23126	28444.2
328.23572	9073.3
329.03433	2848.1
329.20905	2023.9
333.22195	42027.9
334.22635	12113.5
337.1073	2765.6
341.24802	19394.7
342.25262	2978.2
343.22797	2407.8
345.24484	2987.6
346.14343	3204.4
347.04562	5179.9
350.21964	1787.6
351.23209	116616.5
352.23569	28844.9
355.14978	5715.6
359.25806	3075.0
363.16077	12420.8
364.1601	2690.6
368.23077	5134.7
369.2424	132363.5
370.24518	42446.4
370.2861	2443.9
386.23993	2171.4
387.17776	22622.5
387.25381	118751.2
388.17902	1825.2
388.255	36400.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DV
PEPMASS=387.252625
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -8.0266; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF; spectral match to CCMSLIB00005464808, "(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DV
SCANS=2291
ADDUCT=[M+H]+
EXACTMASS=386.245324511719
FORMULA=N/A
SPLASH=splash10-0v00-1895000000-b499e49f709ccc1dface
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.86524	872.0
55.05486	1378.4
67.05521	1870.6
69.07034	1328.7
72.99277	1063.2
79.05489	1657.7
79.4667	1063.0
81.07026	4646.9
83.08588	3015.5
84.08134	1483.7
85.06516	2079.9
91.05471	2436.9
93.07024	6744.7
95.07961	1308.1
95.08601	10921.2
97.06541	1183.8
98.0967	898.5
105.07024	5564.4
107.08601	7408.0
109.06487	1898.9
109.10146	5759.6
111.08055	1182.5
117.06997	1020.5
119.04942	3704.6
119.08572	4149.0
121.06513	5220.2
121.10133	3191.9
122.07119	7453.4
123.07428	1761.4
123.08236	1222.4
131.08568	5872.6
131.34064	906.9
133.06506	1048.2
133.1012	5517.3
135.08023	3540.3
135.11661	1842.2
137.09523	1027.5
139.07541	1173.9
143.08575	6882.3
145.10126	5699.1
147.08023	2111.8
147.11687	4811.7
150.10292	1417.1
152.10728	1382.2
155.08554	4189.1
157.10088	7136.6
159.08051	3880.4
159.1167	5920.1
161.0963	3979.6
161.13217	3190.2
163.11166	2390.8
167.0842	1147.2
169.08583	3180.9
169.10143	6878.0
171.11656	5770.3
173.09621	3029.1
173.13242	4731.1
175.11182	2729.7
175.1483	1724.3
181.10146	3245.1
183.11653	6053.2
185.0961	1000.8
185.13303	3034.1
185.49863	1225.8
187.11142	4031.8
187.14806	2621.9
189.12729	3762.5
191.10593	1093.8
195.11688	6884.9
197.13234	5493.0
199.11139	2877.2
199.14789	4191.6
201.16476	1392.9
203.1432	2248.6
209.13292	6249.7
211.14757	5185.8
213.12767	3513.5
213.16446	2651.1
215.14301	4035.0
217.15816	5293.9
221.13406	1632.0
223.11153	3970.3
223.14818	4232.6
225.12773	3740.3
225.16364	2947.3
227.1429	3028.6
227.17957	1227.2
229.15871	14947.5
231.17462	2133.6
233.13203	1558.7
235.14914	1312.4
237.12813	1121.2
237.1629	1300.3
239.14322	1137.5
239.17885	1732.6
241.12213	6508.5
241.15823	2227.8
243.13815	5534.0
243.17357	2741.1
244.04243	1070.9
245.15387	1325.6
247.14925	1208.9
249.16322	2582.9
251.14664	2133.4
251.17918	11010.9
253.16341	1549.9
253.19406	11422.9
255.17273	976.2
257.15475	1865.9
259.13171	2259.3
263.17935	1589.4
265.19229	1024.3
267.17377	2139.6
269.15482	3810.3
269.18939	30684.9
271.20459	5257.8
281.19205	1828.8
281.2269	4333.8
283.16971	1100.4
291.17642	1288.3
291.21091	3743.8
295.1709	1751.7
297.18604	1271.8
299.23636	15942.8
305.22537	3354.7
309.18344	2534.1
309.22086	8848.5
315.21265	2223.2
323.23694	7965.9
325.25317	2902.9
327.1922	1017.5
327.23129	11692.1
333.2211	11742.1
343.26337	1479.2
351.23163	29667.9
369.24249	16298.6
387.2565	18475.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DW
PEPMASS=387.252769
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -8.0264; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF; spectral match to CCMSLIB00012279179, bufalin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DW
SCANS=2292
ADDUCT=[M+H]+
EXACTMASS=386.24546897375103
FORMULA=N/A
SPLASH=splash10-053j-3932000000-efa007ee96c891deaa1f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05495	7425.7
57.0343	5846.5
57.07054	8763.6
59.04993	13349.0
67.05504	14032.0
67.36063	3447.7
69.03432	7224.4
69.07049	22044.9
71.0498	7357.9
71.08646	6557.6
78.01141	3961.2
79.05488	8919.2
81.07034	36113.1
83.04951	5624.9
83.08602	8826.2
85.06536	9847.8
91.05495	8962.9
91.16405	4705.4
93.07046	24151.8
95.04964	6335.9
95.08602	41126.0
97.06528	6438.3
97.10153	7568.1
99.04423	5845.2
105.07015	18708.7
107.08602	40423.9
109.06516	15345.3
109.10142	30710.4
111.08056	5286.2
111.47198	4182.7
119.08578	32040.9
121.06522	12612.9
121.10137	35836.0
123.08083	16334.7
123.11726	20193.0
125.06054	4554.1
125.09619	10147.4
131.08572	12316.3
133.10118	30061.2
135.08055	25203.5
135.11737	18480.7
137.09624	12863.9
137.13251	7555.7
139.07587	7212.7
139.11049	4004.4
143.08542	9312.4
145.101	26997.8
147.08089	8498.7
147.11687	23801.5
149.09618	19166.6
149.13281	15658.0
151.07434	5560.9
151.11166	4733.3
153.09138	4611.1
157.10149	14884.4
159.08083	5617.6
159.11705	20199.1
161.09616	13841.1
161.13266	14065.1
163.07539	4563.0
163.11211	11234.1
163.14847	8203.1
165.09082	6180.5
167.10732	5136.9
169.10086	6358.8
171.08157	4349.9
171.11703	14140.0
173.09659	16662.6
173.13235	20558.1
175.07491	6578.6
175.1123	12479.8
175.1483	14768.1
177.0919	9209.0
177.12787	8091.1
183.11671	11048.7
185.09624	4965.2
185.13303	13611.0
187.1123	10515.3
187.14796	11790.2
189.09094	5812.5
189.12729	10130.5
189.16327	7598.9
191.14319	5920.5
197.13321	9234.1
199.1127	8274.8
199.14877	11624.8
201.09209	6231.3
201.12753	6039.8
201.1628	9045.9
203.10608	6439.0
203.14301	9533.1
204.90906	3815.4
205.12215	5383.6
205.157	4852.3
209.13264	9376.8
211.11148	6107.9
211.1481	10718.0
213.12708	9470.0
213.16353	8659.0
215.14366	7389.0
215.18039	5088.6
217.12222	6567.2
217.15909	7785.8
220.89197	14381.2
223.1489	5850.5
225.1644	5314.4
227.14369	5926.7
229.12228	4228.6
229.15886	6799.1
231.13875	5473.6
231.17259	3817.3
232.60577	4192.5
233.15399	7812.6
235.14767	4999.3
239.14299	4309.8
241.15778	8775.4
243.13794	4071.4
245.153	6336.3
251.18198	4698.5
253.15724	5272.7
255.14186	4477.2
255.17358	6728.3
267.17377	5150.9
269.1897	4475.9
281.19043	7824.2
281.22534	7921.0
283.17273	5269.6
285.18204	5891.5
295.20636	4958.3
295.24136	5351.6
303.6308	4041.9
305.22546	6730.0
309.18536	6103.6
309.2211	4866.1
323.20093	8518.2
323.23816	12926.5
327.23248	10418.2
341.20844	5609.4
341.24789	25727.9
351.19009	4728.1
351.23193	14098.7
369.19843	6875.7
369.2449	26461.9
387.21115	30791.8
387.25977	55172.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DX
PEPMASS=387.252993
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=41.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -8.0262; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DX
SCANS=2293
ADDUCT=[M+H]+
EXACTMASS=386.24569328
FORMULA=N/A
SPLASH=splash10-052b-0935000000-28c812cad1f7e799e68b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05398	67.0
81.06834	30.0
87.04276	36.0
91.0543	47.0
93.06786	154.0
94.07531	25.0
95.08427	34.0
96.71415	15.0
97.06242	30.0
101.0573	22.0
105.07311	37.0
107.08385	153.0
108.8205	13.0
109.10101	69.0
116.06262	30.0
116.99545	32.0
117.06988	83.0
118.86558	38.0
119.08471	193.0
121.06435	30.0
121.09856	73.0
123.03984	62.0
123.07845	102.0
125.09308	61.0
129.07037	69.0
130.06488	31.0
130.07953	34.0
131.08528	270.0
132.71164	16.0
133.10129	190.0
134.10585	28.0
135.11815	31.0
137.13235	32.0
141.06892	83.0
142.07503	26.0
143.08948	57.0
143.96553	40.0
145.10156	298.0
146.10127	25.0
147.11641	405.0
148.12973	26.0
149.09601	88.0
149.13188	498.0
150.13739	63.0
151.03728	24.0
151.11221	27.0
155.08353	42.0
156.06635	41.0
156.09323	30.0
157.10088	81.0
159.11371	232.0
160.12569	63.0
161.09514	20.0
161.13194	173.0
163.11269	36.0
163.14911	54.0
165.12329	26.0
167.08328	26.0
169.09801	114.0
171.11726	116.0
172.11859	28.0
173.13222	138.0
174.09021	31.0
174.99718	24.0
175.10596	51.0
175.14752	70.0
175.30064	20.0
177.08322	34.0
178.08015	21.0
182.10982	49.0
183.11749	76.0
185.10107	30.0
185.13345	166.0
187.153	25.0
189.13115	35.0
189.15903	82.0
191.10698	32.0
191.14383	58.0
191.18166	36.0
195.12166	21.0
196.31059	30.0
197.13162	113.0
198.15073	50.0
199.146	106.0
200.15031	32.0
201.13698	28.0
201.16496	120.0
203.14481	64.0
203.17833	27.0
205.15392	26.0
207.10345	25.0
207.16838	37.0
209.1306	43.0
209.15894	39.0
212.0078	33.0
213.16347	178.0
215.12628	40.0
215.17812	186.0
215.61662	13.0
221.1308	31.0
225.16414	30.0
226.10272	25.0
226.13795	27.0
226.16704	23.0
227.14664	35.0
227.18451	94.0
228.14978	32.0
229.1633	30.0
229.20264	34.0
231.86145	11.0
233.16319	27.0
237.16	24.0
239.18607	73.0
241.16614	41.0
243.17517	42.0
243.20993	37.0
245.19368	33.0
248.1563	25.0
251.16753	28.0
253.19662	75.0
257.15479	24.0
259.17496	25.0
261.18335	16.0
263.18958	48.0
265.1879	60.0
269.17398	42.0
271.16824	15.0
271.20425	22.0
273.21811	26.0
275.17184	28.0
279.2095	44.0
281.23508	31.0
283.20749	18.0
283.25751	33.0
288.05725	12.0
295.16843	24.0
295.21228	38.0
297.20093	24.0
299.13641	37.0
301.29153	29.0
305.22873	25.0
309.21796	84.0
309.26041	88.0
317.20627	33.0
319.13998	26.0
319.23935	114.0
320.92984	47.0
323.23792	177.0
324.23801	39.0
325.20886	25.0
326.25739	36.0
327.26517	230.0
329.20624	79.0
333.20816	23.0
335.44574	57.0
337.25427	109.0
340.2424	25.0
345.28439	27.0
349.19244	30.0
351.23486	220.0
353.24503	63.0
355.26294	447.0
356.26517	36.0
369.20895	16.0
369.2449	292.0
370.23859	23.0
371.26495	113.0
373.22226	23.0
373.26895	254.0
373.37125	13.0
374.27371	21.0
374.58206	16.0
376.60693	15.0
385.19382	33.0
385.27756	30.0
385.36459	25.0
386.2756	19.0
386.33389	60.0
387.23587	52.0
388.21152	39.0
388.31433	34.0
389.2674	78.0
390.23376	32.0
390.33865	50.0
391.29263	53.0
417.91193	13.0
427.14639	37.0
439.28827	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DY
PEPMASS=387.253085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -8.0261; sirius atomic difference: 1C, -4H, -1O; buddy atomic difference: 1C, -4H, -1O); potential ISF; spectral match to CCMSLIB00010120270, bufalin CollisionEnergy:205060 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DY
SCANS=2294
ADDUCT=[M+H]+
EXACTMASS=386.245784831272
FORMULA=N/A
SPLASH=splash10-000i-1935000000-4f15b8f2fe9d857854ab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.44579	2471.0
79.055	5328.2
81.07039	14794.9
81.35528	2195.4
82.4895	2093.8
83.04976	3473.7
83.08647	2716.6
85.06548	8601.1
91.05496	6522.5
93.07056	10308.5
95.05008	3198.8
95.08601	23136.6
97.06503	3716.7
105.07032	20057.6
107.08627	17904.7
109.06525	11243.1
109.10171	25837.5
111.08093	5244.8
111.35294	2364.9
113.09648	21862.5
117.0703	3202.1
119.08559	13008.7
121.06554	4512.9
121.10147	16208.7
123.0811	3026.9
123.11706	5792.9
125.09641	4926.6
127.07602	3316.9
127.11227	7753.9
131.08562	19289.2
133.10127	18692.2
135.08072	6744.8
135.11697	10340.0
137.09628	3085.2
143.08592	8924.3
145.10117	18886.9
147.08095	11387.6
147.11681	13768.2
149.0966	6827.9
149.13272	6037.4
151.07436	2900.5
155.08575	2655.8
156.68623	2633.5
157.10165	9883.0
159.08093	4139.8
159.11685	20393.4
161.09644	8094.0
161.13307	14855.2
163.11205	4829.7
163.14853	6557.6
169.10057	5994.5
171.08046	2593.3
171.11708	9943.3
173.09741	3351.7
173.13271	11298.9
175.11182	3727.7
175.14796	6297.6
183.11719	8580.1
185.13327	7134.3
187.11279	6776.2
187.14835	21280.5
189.12782	4595.6
189.16391	2990.9
195.11787	4375.3
197.13318	9667.6
199.14851	8678.0
201.12767	5416.9
201.16356	6031.8
203.14359	8118.6
209.13295	4728.6
211.14832	6148.5
213.12769	4438.7
213.16425	5925.6
215.14369	5116.9
217.15825	4802.2
221.15471	3750.2
225.16455	3643.7
227.1795	3766.2
229.15921	11468.9
229.19637	2922.9
230.11136	2974.1
237.16457	2713.2
241.15915	5666.8
241.19464	4528.3
251.17897	2887.4
253.19661	5438.4
255.17587	3126.5
257.19174	2923.3
265.19638	4940.8
269.18973	3323.7
271.20526	5542.8
273.1846	3553.0
279.21072	3940.6
281.19165	4441.0
281.22614	7828.2
283.17157	4395.6
283.2048	3631.2
285.18546	4124.2
289.21667	11300.6
295.20703	3158.8
305.22653	3035.4
309.22104	4886.2
323.23706	23670.1
327.23407	3404.8
341.24692	34043.9
341.2832	5259.7
343.26599	2544.4
350.29648	2970.0
351.23209	12227.4
351.26941	7017.5
360.77399	2557.7
369.23972	32631.8
369.28461	13241.9
387.13199	4556.0
387.21249	22338.0
387.25302	132058.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003DZ
PEPMASS=387.25382
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -8.0254; sirius atomic difference: -4C, -4H, 2N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003DZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003DZ
SCANS=2295
ADDUCT=[M+H]+
EXACTMASS=386.24652009
FORMULA=N/A
SPLASH=splash10-000i-0859000000-d371dca9574177d5a6c8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.0715	21.0
91.05679	28.0
93.05207	19.0
97.05846	51.0
101.05824	22.0
119.08883	23.0
121.06537	189.0
123.08086	81.0
131.09166	31.0
133.10292	35.0
142.08101	29.0
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148.08487	29.0
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154.07947	34.0
155.05956	33.0
155.12454	28.0
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159.08003	31.0
160.12563	24.0
161.09808	69.0
161.13268	58.0
162.09523	30.0
163.11626	64.0
163.14249	23.0
164.11375	17.0
165.0766	22.0
169.10016	27.0
171.04253	23.0
171.08168	29.0
172.10988	16.0
173.09612	125.0
174.01799	20.0
174.09872	21.0
174.13286	35.0
177.12497	26.0
179.11084	34.0
183.10469	27.0
185.09656	26.0
185.12535	27.0
187.10966	105.0
190.87491	16.0
191.08435	24.0
192.089	33.0
194.1227	25.0
195.07745	22.0
195.13309	31.0
199.14014	26.0
203.1431	28.0
209.1523	72.0
211.10219	25.0
213.13504	54.0
215.80563	20.0
215.90591	22.0
218.11191	30.0
221.1329	20.0
223.1432	16.0
227.18135	30.0
232.18031	27.0
234.02084	23.0
235.16684	115.0
240.1476	24.0
241.15506	23.0
243.17099	32.0
245.06625	19.0
245.17738	57.0
251.07959	27.0
255.12349	31.0
255.17102	29.0
258.19403	21.0
259.17084	21.0
264.17581	25.0
269.19073	103.0
273.15988	16.0
277.19983	22.0
281.22778	25.0
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290.18747	22.0
293.20004	21.0
297.01816	41.0
297.07272	19.0
304.17767	26.0
305.22449	21.0
306.19507	20.0
309.21487	34.0
311.17871	31.0
313.20331	21.0
322.23068	41.0
323.23859	18.0
327.23276	22.0
333.22116	25.0
342.19162	28.0
344.27579	24.0
345.16116	20.0
350.21115	36.0
351.16754	47.0
351.22992	44.0
353.2421	49.0
360.16208	21.0
365.49673	41.0
367.21643	21.0
368.22336	19.0
369.23709	175.0
370.24503	83.0
371.22504	23.0
371.2536	17.0
385.13458	25.0
385.18845	56.0
385.24362	247.0
385.35379	26.0
386.24417	145.0
386.75967	20.0
387.21924	75.0
387.25247	323.0
387.5408	39.0
388.24866	60.0
389.25693	21.0
441.19467	24.0
515.79401	21.0
534.21576	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003E0
PEPMASS=389.268853
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -6.0103; sirius atomic difference: 1C, -2H, -1O; buddy atomic difference: 1C, -2H, -1O); potential ISF; spectral match to CCMSLIB00005464804, "(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003E0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003E0
SCANS=2296
ADDUCT=[M+H]+
EXACTMASS=388.26155318
FORMULA=N/A
SPLASH=splash10-0a4r-1974000000-96f21dd951c164613585
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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45.45678	236.0
45.49667	212.0
45.73746	240.0
45.85171	252.0
46.46455	176.0
46.95815	248.0
47.23922	128.0
47.52386	148.0
47.78186	188.0
47.79698	260.0
47.94003	232.0
48.09295	200.0
48.19226	152.0
48.48668	372.0
48.55592	180.0
48.79033	156.0
49.27198	192.0
49.35156	116.0
49.38788	148.0
49.52629	224.0
49.63548	372.0
49.77144	240.0
49.78967	268.0
50.00454	132.0
50.79358	288.0
50.91399	216.0
51.15117	132.0
51.51438	136.0
51.90036	236.0
51.99493	240.0
52.03365	192.0
52.21306	276.0
52.22455	232.0
52.25904	200.0
52.42157	144.0
52.43164	260.0
52.62905	144.0
52.86873	256.0
53.14084	128.0
53.42091	188.0
53.66385	284.0
53.69816	200.0
54.49425	216.0
55.37835	164.0
55.63706	168.0
55.68947	160.0
55.72508	236.0
55.79931	188.0
55.99402	240.0
56.26212	164.0
56.33222	216.0
56.39043	168.0
56.6459	276.0
56.84968	152.0
57.16941	264.0
57.6137	200.0
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58.01731	220.0
58.05971	124.0
58.28716	172.0
58.38282	216.0
58.51809	232.0
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58.84857	136.0
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60.26463	268.0
60.49017	168.0
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65.51021	240.0
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65.72923	188.0
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66.246	220.0
66.41601	196.0
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66.75993	192.0
67.17213	232.0
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67.3166	276.0
67.35739	196.0
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68.02965	228.0
68.08705	204.0
68.3399	220.0
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69.15253	188.0
69.20213	116.0
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73.04452	204.0
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003E1
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371.25763	47240.4
383.68146	1843.6
389.19308	77397.3
389.26974	30899.7
390.19824	2337.1
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003E2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003E2
SCANS=2299
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EXACTMASS=388.26313361
FORMULA=N/A
SPLASH=splash10-0fe0-0449000000-2bf02066bba53cbd46dc
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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382.20551	24.0
383.17023	26.0
387.15677	43.0
387.22925	50.0
387.25479	50.0
387.68402	31.0
388.17859	28.0
388.25818	30.0
388.73035	21.0
389.04553	14.0
389.08823	17.0
389.16379	54.0
389.27072	423.0
389.45337	42.0
389.59344	25.0
390.19464	13.0
390.23254	15.0
390.27863	22.0
390.31671	25.0
390.57785	31.0
391.17276	57.0
391.21417	56.0
391.27155	34.0
392.24316	50.0
393.14789	15.0
401.14536	22.0
407.10712	25.0
413.13046	14.0
416.20667	33.0
417.1727	17.0
419.25208	14.0
434.22287	31.0
436.22638	20.0
440.66394	25.0
452.20822	23.0
486.28897	24.0
513.28418	23.0
521.29779	17.0
550.7337	23.0
619.34003	19.0
721.34003	22.0
725.43146	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003E3
PEPMASS=393.26255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -2.0167; sirius atomic difference: -2H; buddy atomic difference: -2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003E3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003E3
SCANS=2300
ADDUCT=[M+H]+
EXACTMASS=392.25524978221904
FORMULA=N/A
SPLASH=splash10-0a5a-2922000000-0ebad950408095963609
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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71.01353	1250.5
71.04987	4485.0
71.08615	3355.4
72.08129	1693.8
79.05487	20128.6
81.03468	1124.9
81.07049	72095.7
83.04982	7038.6
83.07675	1018.6
83.08612	18657.3
84.08136	8718.4
85.02866	1584.8
85.06538	9817.2
85.10184	3528.6
86.09699	6419.5
86.10107	1118.4
87.04449	1784.3
91.05471	21321.1
93.07036	47001.7
94.06554	2691.2
95.04971	13187.4
95.08602	74903.0
96.04497	1766.7
96.18442	1136.0
97.06524	15834.1
97.10165	15544.5
99.04459	7500.6
99.08073	7935.6
101.03519	2557.7
101.06006	3618.0
103.05467	1628.8
105.03393	2738.4
105.07029	39092.5
107.04945	5733.5
107.08591	65984.1
108.08945	2113.3
109.02934	1427.8
109.06519	21895.8
109.09396	2559.6
109.10154	46902.2
110.06029	1449.2
110.10397	1477.3
111.0447	2097.3
111.08087	12266.7
111.11701	7732.5
113.06001	3366.7
113.09595	1355.3
115.05414	1382.4
115.07592	2788.8
116.07093	2289.7
117.07015	6928.3
119.08577	41349.3
120.04469	10256.2
120.08107	4594.2
121.02903	2084.4
121.0481	3363.8
121.06508	23780.5
121.10139	40666.7
123.0807	19028.0
123.11697	34331.3
125.06017	6140.4
125.0964	19546.7
125.13273	2355.6
127.03893	2007.5
127.07543	8766.2
128.06247	1234.8
129.05457	2723.9
129.07016	3145.5
130.06512	7051.4
131.07033	2025.9
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133.0649	3393.9
133.10133	37180.5
134.06078	1776.6
135.08058	20986.3
135.11693	33200.3
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137.05988	2112.8
137.09579	10415.5
137.1326	9741.0
138.05313	3141.1
139.07538	13073.4
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141.09106	4134.5
141.1024	4414.2
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143.0854	10715.7
144.04454	1440.6
145.06415	1292.8
145.1012	32645.7
146.06012	2976.1
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147.10567	1918.8
147.11691	28747.1
148.11197	1855.2
149.09622	14710.3
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150.05482	1345.6
150.12796	2363.8
150.14549	1213.4
151.07553	3241.4
151.11182	11298.7
151.14864	5700.8
152.03258	1995.3
152.07089	1515.0
153.05363	2163.3
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153.12735	4455.9
155.07135	1709.0
155.08524	4280.8
156.09224	1560.0
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158.13252	1165.3
159.08043	5710.5
159.0916	5898.0
159.11681	31031.6
160.07556	1696.9
161.09608	9465.4
161.13251	19903.3
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163.11148	17821.0
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163.14801	9538.9
163.31096	1173.6
164.07036	1521.3
165.0705	1177.1
165.09126	3334.6
165.12715	6657.6
165.16342	1518.3
166.16068	1247.1
167.07185	1672.0
167.08492	1828.1
167.10641	6122.4
167.14378	1364.5
169.08752	1352.9
169.10112	6740.2
170.04256	2308.5
171.07935	1774.6
171.11684	13602.1
172.04283	2012.2
173.09608	7031.4
173.13249	12649.6
175.11139	15969.2
175.14828	10187.0
177.09071	2360.3
177.12755	12147.0
177.16394	6097.7
178.0321	10148.8
179.03606	6512.7
179.08527	1578.7
179.10641	3389.2
179.14302	4870.5
181.08577	1463.9
181.10088	1984.3
181.1225	5251.3
183.0741	10294.6
183.11618	7242.2
185.09602	2383.3
185.13264	11511.0
187.11098	5805.2
187.14801	7881.8
188.07076	3124.5
189.09009	1715.8
189.12776	5636.8
189.16371	4749.6
190.08575	1852.1
191.10651	12529.5
191.14259	6348.6
191.17955	2973.7
192.06586	2340.1
193.10234	1837.1
193.1228	4048.7
193.15898	2344.4
194.08081	1610.3
195.10088	1680.2
195.11713	3340.1
195.13805	5966.7
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199.1114	2980.0
199.14857	9809.6
201.1275	3754.9
201.16403	6738.0
203.14288	4217.2
203.1795	3515.3
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205.15862	1808.3
206.02722	3415.6
207.03751	2521.4
207.11775	2731.1
207.1384	3949.4
209.05367	1875.3
209.13293	5118.3
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211.11179	2470.8
211.14827	3426.2
211.18617	1871.2
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217.15829	2889.8
217.19543	1700.7
218.07906	1460.0
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219.17397	2272.3
220.05992	2745.7
220.12909	1724.8
221.15218	1641.4
222.18867	1666.0
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223.15025	2877.3
224.03766	13126.5
225.04051	12008.3
225.12701	2862.7
225.16035	26518.8
227.14378	3932.0
227.17909	5675.3
229.15901	2705.0
229.19513	2430.1
233.15323	1452.0
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235.16971	1820.7
236.11775	6626.2
237.12714	2025.5
237.16452	2344.0
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238.07071	5233.4
239.14131	1954.4
241.15942	2548.5
241.19537	2089.0
243.13754	1594.1
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245.15559	1805.6
245.18968	1731.5
247.17151	1969.5
247.24191	8964.2
249.16309	2164.8
249.18521	2457.9
251.14215	2091.1
251.2021	1607.5
252.05864	9444.8
253.15559	4405.4
255.17308	2386.9
256.08145	31302.3
257.19159	1963.9
261.18585	2714.0
263.20178	2479.5
265.2518	6611.8
266.1362	7091.5
267.17236	1455.9
271.24179	4271.3
277.18097	1792.0
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279.16852	1491.2
281.22675	3000.7
283.16678	1532.0
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295.24292	3076.5
297.25745	1898.0
299.23514	6415.0
305.22705	1969.6
307.11203	1509.4
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313.25311	5106.4
315.26746	4401.0
317.21469	2362.3
317.24734	12138.2
321.21796	4018.2
323.23544	6651.2
331.2641	11228.8
333.24033	3117.8
333.27829	7595.0
335.22238	2006.8
335.25775	5857.9
341.20877	2914.8
341.24741	31974.2
341.27893	1233.2
349.16016	2212.4
349.20898	3384.5
349.27496	7448.1
354.22525	1536.6
359.21848	4393.4
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377.16443	6446.6
377.27188	18975.5
395.17639	34823.8
395.23788	22213.8
395.27795	32787.9
395.40057	5468.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003E4
PEPMASS=393.263283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -2.0159; sirius atomic difference: -2H; buddy atomic difference: -2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003E4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003E4
SCANS=2301
ADDUCT=[M+H]+
EXACTMASS=392.2559832984901
FORMULA=N/A
SPLASH=splash10-004l-4954000000-cd053d21680cf59c8436
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.10142	976.8
53.3678	968.7
55.01842	2937.7
55.05474	6628.3
55.22857	1034.0
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57.07038	3943.6
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62.02869	1080.1
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65.0389	1236.6
67.0546	21299.3
68.05801	1414.2
68.73515	1143.3
69.03386	4919.4
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70.06549	4472.9
70.41554	1061.5
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73.06513	1126.9
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76.50591	1116.8
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81.03371	7608.6
81.07011	32944.7
81.07206	873.2
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84.08915	1523.2
84.63599	1201.1
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85.10124	1409.0
86.0966	4872.8
87.04406	1588.5
89.05986	1636.2
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91.05424	7578.4
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93.06998	28254.8
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96.08892	2329.3
97.06486	9994.1
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99.04422	2945.4
99.08055	9340.4
101.05977	2543.1
105.0699	12716.3
107.04919	4217.1
107.08281	675.6
107.08559	25377.2
108.08893	2294.3
109.02901	1355.2
109.06486	6684.0
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110.10476	2402.3
111.0443	1575.9
111.08045	8288.6
111.1169	2717.3
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114.0633	1535.7
115.03837	1638.2
115.07561	1419.7
117.06993	4965.0
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120.08097	3242.6
121.06488	3349.4
121.10125	24762.0
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123.08051	6046.0
123.11684	12692.4
125.05994	2833.3
125.09619	9314.2
126.09151	2706.4
127.07546	2931.4
129.0546	1636.3
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130.06557	1394.2
130.08612	1408.5
131.08569	11905.3
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133.08586	2251.9
133.1012	18930.2
135.08011	7283.9
135.11685	21037.9
136.12035	2935.1
137.05939	1394.6
137.09618	28635.6
137.13284	2425.2
139.11179	30022.2
140.11514	2845.6
141.09137	1580.9
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143.08562	5480.4
144.08073	1377.1
145.06581	1756.7
145.10121	12750.5
146.06009	3302.3
146.1049	1378.0
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147.11687	18561.5
148.12027	2592.9
149.02342	11089.1
149.05989	2330.4
149.09633	7454.7
149.13261	12387.2
150.02686	4853.3
151.0755	4118.2
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153.09126	2497.4
153.12808	1592.9
155.10669	17906.2
156.11031	2910.0
157.03714	1157.0
157.10139	8791.0
159.11696	15939.6
159.55405	1122.4
161.09641	3219.6
161.13272	9255.7
162.05479	1876.9
163.07547	2298.5
163.11195	7584.4
163.14845	3777.7
165.09108	4010.8
165.12738	8240.8
166.0865	2092.9
167.10686	2918.4
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171.10172	1793.8
171.11688	12760.9
172.12019	1776.9
173.09618	3664.8
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173.13252	8336.5
174.12073	1865.4
175.07564	2177.0
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175.25075	1266.5
177.12784	5299.5
177.16364	1675.6
179.10669	4032.9
179.14333	5078.6
180.1021	20385.6
181.12251	4723.4
183.1169	5433.9
185.11774	1105.8
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186.13564	1435.2
187.11151	2561.9
187.14853	6339.8
189.09085	1810.8
189.11243	3812.3
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191.10638	1493.2
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192.11055	1870.2
193.12241	18137.6
194.12575	2039.2
195.11676	2428.6
195.13786	3903.5
196.43422	1622.6
197.13266	4641.7
199.14847	6633.2
201.09158	3681.0
201.12677	1628.2
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203.10681	2031.7
203.12793	1516.6
203.14345	2408.4
205.12273	2248.4
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207.13809	3416.0
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209.15288	1513.7
211.13298	23282.6
211.14853	4455.4
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213.16414	11120.2
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215.10699	2473.9
215.1436	3688.4
215.17958	2006.1
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221.15379	3249.7
223.13156	1903.6
223.14803	4050.0
223.16953	2101.2
224.46852	1343.7
225.16414	3731.9
227.12808	4657.0
227.1433	2900.7
227.17976	2042.1
229.123	1787.6
229.14326	2483.9
229.15935	4083.3
229.19453	1655.1
231.13791	7728.8
231.17474	3274.4
231.21121	1425.7
232.13335	4557.0
233.15376	5667.1
234.11244	6939.7
235.14526	1926.7
235.16917	2075.2
237.14888	1659.0
239.14357	2771.8
239.17989	3103.7
241.15907	1974.6
241.19484	5857.5
243.17471	2467.5
245.13864	3546.1
245.15318	3585.9
245.16479	1446.1
246.14107	1677.2
247.16962	4157.7
247.20612	4545.2
249.22127	4413.0
251.14394	1684.2
251.17929	1485.9
251.20088	1284.4
253.159	2347.1
254.21873	1564.8
255.20854	1396.7
257.15442	3512.3
257.18994	2565.1
259.16998	1761.6
259.20563	7112.1
261.18494	3564.0
263.18002	2989.4
265.15805	1720.7
267.17426	1558.8
269.19058	4202.5
271.16965	2121.2
275.20108	10632.6
276.20419	4425.9
277.19434	1755.9
277.21649	70370.5
278.21982	9898.6
279.21109	4660.0
279.23203	7685.7
281.19067	13384.9
281.22577	6650.8
282.19366	3990.8
287.20071	2416.7
293.21121	19085.0
293.22601	2278.3
294.21506	2628.7
294.24292	1718.6
295.22702	24173.4
296.23047	3598.9
296.94229	1304.0
297.22125	2016.2
299.20074	4026.0
303.21094	3684.8
303.2323	3317.2
305.18753	1525.2
305.22656	3271.8
311.23706	2128.0
315.13483	2102.2
321.1684	1530.7
321.18964	1242.4
321.22205	17763.9
321.24146	2610.2
322.22476	3442.6
323.23788	7343.0
329.24725	1785.1
339.23221	18208.0
340.23663	6487.1
341.17822	10332.5
341.21613	1515.3
341.24771	76200.5
342.18259	1508.8
342.25098	9299.9
350.55151	1361.2
351.25235	1648.4
356.23016	1393.1
357.24265	14526.1
358.24506	3728.8
359.18854	8590.2
359.25711	19474.8
360.18958	1291.8
360.26074	4872.1
375.21582	2180.5
375.25305	60242.1
376.25647	14288.2
377.28201	7294.7
388.01532	1344.3
393.22424	8304.9
393.26355	2297.0
394.2269	2600.1
394.25839	2108.4
395.16791	1822.5
395.20325	4617.8
395.24057	21413.7
395.29114	6410.4
402.82608	1288.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003E5
PEPMASS=393.263442
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -2.0158; sirius atomic difference: -2H; buddy atomic difference: -2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003E5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003E5
SCANS=2302
ADDUCT=[M+H]+
EXACTMASS=392.256142386355
FORMULA=N/A
SPLASH=splash10-004i-3968000000-5cac8c99c6038bb80825
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.30943	1103.5
51.77198	1368.0
55.01837	2760.1
55.05472	9976.4
56.57901	1160.1
57.03394	4822.3
57.07032	5445.4
59.04957	2853.2
61.91129	1236.4
67.05457	27890.9
68.05801	2158.2
69.03377	5065.4
69.07021	19711.2
70.06537	5269.2
71.04939	6906.5
71.08582	15805.2
72.08105	32558.9
72.65404	1107.4
78.69845	1382.3
79.05439	19509.2
81.03372	7347.2
81.06761	2127.5
81.07004	54070.8
82.07329	3488.5
83.04927	9957.2
83.08568	20837.1
84.0809	2149.9
85.02869	1433.6
85.06494	9239.3
85.10146	2342.1
86.06013	1792.4
86.09651	7484.4
89.05966	1931.1
89.10746	6874.8
91.05419	11718.9
91.13609	1383.8
91.89296	3053.2
93.06989	46749.1
94.0731	3655.0
95.04913	33477.6
95.08553	56579.4
96.05248	1466.0
96.08881	4259.8
97.06483	11574.3
97.1012	11444.6
99.04404	5788.7
99.08044	14151.5
100.29073	1216.1
101.05962	2224.4
105.06992	25297.6
107.04918	6725.6
107.08555	41796.6
108.08885	3760.3
109.06483	12643.0
109.10124	43424.0
110.10461	2798.3
111.04398	4504.9
111.08042	21596.0
111.11678	2180.7
112.08372	2196.4
113.05968	10689.9
113.09588	4268.3
115.03922	1717.7
117.06985	9718.5
119.08147	2552.4
119.08555	33529.3
120.0808	7871.6
120.0888	2338.1
121.0647	5801.0
121.1012	39207.5
121.1054	1127.1
122.10461	2854.1
123.04409	1827.5
123.08034	11394.4
123.11678	20968.5
124.0839	2202.1
124.12006	2265.4
125.05967	12036.8
125.09612	12731.0
126.09132	1577.8
126.09933	1850.8
127.07527	4373.1
129.06982	3751.6
131.07021	1929.8
131.08546	20924.1
132.08858	2251.9
133.06471	1800.0
133.10118	26385.6
134.10428	3755.3
135.08038	21998.6
135.11678	29608.3
136.08394	2209.2
136.12007	3803.8
137.05966	3777.4
137.0961	43248.7
137.13248	4935.0
138.09956	3234.1
139.07529	4104.2
139.11169	37126.9
139.53029	1274.4
140.11525	3899.7
140.24043	1399.8
141.06958	1545.5
141.09096	2679.3
143.08557	10024.5
144.36154	1332.5
145.06456	1758.9
145.1012	27957.4
146.06006	3320.6
146.10455	2716.8
147.08035	6063.7
147.11684	29941.6
148.12024	2678.8
149.02341	10439.8
149.09613	10277.6
149.13249	20083.7
150.02669	4572.5
150.13597	1686.1
151.0753	7948.2
151.11165	13610.0
152.0706	2019.3
152.11504	2468.4
153.09123	6546.3
153.12743	3384.0
155.08559	6582.9
155.10657	19614.1
156.10979	1755.8
157.10123	19677.7
158.10455	2121.6
159.08061	2780.4
159.11685	26686.1
160.12025	3933.5
161.09612	8466.5
161.13246	22531.0
163.07516	1582.8
163.11179	14093.4
163.14803	7318.1
164.11493	2938.5
165.0912	3946.1
165.12747	11593.1
166.08669	3288.7
167.07037	1845.7
167.10674	7014.9
169.06883	1590.8
169.10104	10201.9
169.12238	2045.6
171.08041	1551.5
171.10146	2966.7
171.11684	36669.7
172.07549	1804.9
172.12006	4799.6
173.09599	4140.0
173.1172	24498.8
173.1326	19046.6
174.1203	1664.8
174.13573	2277.3
175.07513	3201.2
175.11188	9810.3
175.14813	7676.2
177.12741	10445.0
177.16376	2683.2
179.10672	5863.4
179.14281	5904.9
180.10187	12697.9
181.1008	2779.0
181.12236	12662.8
182.12567	3443.5
183.08047	1991.0
183.11658	8749.8
185.09564	2814.8
185.11743	2708.0
185.1324	21256.8
186.05507	1582.7
186.13577	2863.2
187.11162	4099.8
187.13286	2002.7
187.14813	14205.4
189.09084	3455.0
189.11203	6427.3
189.12729	7166.0
189.16368	3317.5
191.10629	5076.8
191.14287	2550.4
193.08577	1630.0
193.1223	22880.1
194.12556	1656.6
195.10156	1599.7
195.11696	10623.8
195.13802	3443.2
197.13239	13758.0
198.1355	2652.7
199.11176	1672.5
199.14806	13622.0
200.15213	1676.5
201.09081	3243.3
201.12717	5135.4
201.16359	5491.8
202.16669	1548.1
203.1069	1648.1
203.14281	7360.2
203.17926	1689.3
204.14684	1446.4
205.12285	1831.0
205.15883	2030.9
205.19493	2721.1
207.11691	3277.7
207.13783	4637.6
209.1172	6161.7
209.13226	4773.5
209.15332	1698.2
211.11182	2872.3
211.13289	34704.4
211.14798	11764.5
212.136	5759.2
212.15192	2179.0
213.12747	26455.6
213.16374	23735.6
214.13077	4127.4
214.16725	2957.3
215.10751	2235.5
215.14308	12028.5
215.17947	3302.9
217.15894	4025.2
218.11778	3035.5
219.1385	3589.4
219.17392	2304.0
221.13239	6148.6
221.14276	1678.8
221.15375	4544.8
222.13655	1582.7
222.15665	1963.8
223.13281	1882.2
223.14801	5389.4
223.16949	3222.0
225.16385	4981.2
227.12778	10855.5
227.1429	9590.0
227.1794	3627.1
228.13058	2368.7
229.12236	6094.2
229.14369	2191.1
229.15875	9703.5
229.19504	3555.4
230.16226	2613.9
231.13797	25958.1
231.1747	9582.2
231.21057	5549.6
232.14113	3082.9
232.17764	1996.7
233.15349	6479.2
233.1902	3733.8
234.11246	14637.8
235.11525	1564.6
235.14767	2400.7
235.16954	2580.7
237.16364	5073.7
239.14311	13875.3
239.17911	4245.6
240.14636	2207.5
241.15857	5548.6
241.19472	10311.3
243.13806	1665.5
243.17429	4688.2
243.21124	2675.5
245.11682	1597.3
245.14009	2426.5
245.15376	7748.7
247.14787	1854.8
247.16895	4097.0
247.20581	5047.2
249.16359	1635.4
249.22142	3925.3
251.17915	4689.3
252.18243	1772.7
253.15878	5926.5
253.19545	5148.0
255.15994	1603.4
255.17453	4220.3
257.15384	13699.4
257.19009	3225.4
259.16916	3563.7
259.20535	10362.6
260.20972	1834.5
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263.17972	14162.5
264.18298	2971.8
265.15863	7335.7
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270.19296	3194.4
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271.20557	2019.1
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273.18414	2529.2
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278.19885	2818.6
278.21936	14552.2
279.17444	8783.5
279.21045	14237.0
279.23196	13878.2
280.21423	3632.5
280.23529	2053.8
281.19006	62736.9
281.2262	11304.2
282.19354	15508.4
282.22873	1937.4
283.1694	2978.6
283.24197	2234.6
285.18469	2642.8
287.20023	4141.8
293.1889	1492.1
293.19446	2208.7
293.21103	24906.4
293.22647	5192.9
294.21454	7132.5
295.17105	2074.6
295.20569	7119.9
295.22656	36885.7
295.24191	2867.6
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297.18475	2531.4
297.22141	8706.2
298.22504	2326.7
299.20059	26553.1
299.23651	7687.0
300.20422	2879.9
300.23969	1940.9
303.21069	15079.6
303.2305	3721.8
304.21494	3498.6
305.22672	7243.0
305.24365	1466.2
306.22977	1597.4
311.23706	7078.5
315.19461	1786.5
315.23285	2040.0
317.21115	3001.6
321.2215	77398.1
321.24182	7405.4
322.22531	21525.9
322.24347	2052.2
323.20209	1608.7
323.21988	1494.4
323.23788	13587.2
324.24063	2486.6
329.24744	3956.9
331.22617	1964.5
339.18045	2339.9
339.21078	2415.6
339.23206	98652.2
339.25302	3805.8
340.23566	23383.9
341.17874	11969.4
341.24762	147414.4
342.25174	18766.5
347.25861	8523.7
348.26056	1722.9
357.17221	2342.5
357.22015	3069.8
357.24243	63472.6
358.24615	15463.7
359.18851	15263.8
359.22311	2974.1
359.25565	29593.2
360.25989	5435.3
374.24081	2796.3
375.25299	309762.8
376.25635	86319.0
376.29108	1923.7
377.23358	1671.5
377.25839	8309.2
377.28018	12596.4
393.22467	13405.5
393.26221	25001.5
394.22437	4190.4
394.26428	9936.7
395.2041	4848.1
395.24057	20749.5
395.26599	2474.1
395.29016	9277.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003E6
PEPMASS=393.26351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -2.0157; sirius atomic difference: -1C, -2H, 2N, -1O; buddy atomic difference: -2H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003E6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003E6
SCANS=2303
ADDUCT=[M+H]+
EXACTMASS=392.256210117445
FORMULA=N/A
SPLASH=splash10-00c0-5944000000-b260ce966f23033a9941
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.99912	907.5
54.56789	972.8
55.05478	4671.9
57.034	2331.0
57.0704	2825.8
63.73321	1096.7
67.05458	10934.4
68.05793	944.3
69.03396	3274.2
69.07025	8269.9
70.06553	4840.0
71.04949	3884.5
71.08592	6538.7
71.51433	938.2
72.0811	24971.3
72.08297	1961.2
79.05447	7785.6
81.03379	1672.6
81.07009	17854.8
83.04939	2896.3
83.08572	6401.6
84.08094	28035.0
85.06501	2970.1
85.08424	1695.7
86.09653	7459.0
87.09986	1182.8
89.05997	1333.1
89.10753	5053.6
91.05444	5512.2
91.8927	2255.9
93.0544	973.5
93.06994	13397.1
94.07333	1413.2
95.04917	11881.9
95.08558	23826.9
96.08907	1644.5
97.06484	7788.8
97.10124	3669.4
98.05998	1086.9
99.04406	3412.5
99.08052	6194.5
101.05991	1568.2
104.5993	1188.5
105.06999	8337.9
107.04917	3473.2
107.0856	15058.2
109.0649	4468.9
109.10129	16827.2
111.0444	1394.0
111.08054	7527.1
111.11691	1401.6
111.14964	1162.6
113.05982	2948.9
115.03922	1400.1
117.07022	1946.0
117.20869	1076.3
119.08566	13489.6
120.08075	10879.2
121.06487	2896.9
121.0844	1610.6
121.10129	14763.3
123.08049	5203.7
123.11695	7472.0
125.0598	2843.2
125.09625	4380.3
126.02191	5772.8
126.09152	3706.7
126.81802	1145.8
127.0754	1876.0
130.08649	1750.7
131.08562	6364.8
131.18716	1070.9
132.08884	1533.2
133.06496	1371.6
133.10124	9325.7
135.08054	4724.4
135.11691	12115.4
137.05983	2858.0
137.09618	13060.2
137.13264	3947.4
138.09915	1373.6
139.07573	1410.9
139.11197	8545.4
140.1152	1157.4
141.09117	2694.8
143.08563	2669.7
145.10121	8712.9
146.0603	1970.4
147.04414	5275.6
147.08054	3609.6
147.11702	9777.0
148.12062	1541.9
149.02339	9690.9
149.05978	1565.4
149.09634	3963.4
149.13251	5291.7
150.02689	4360.7
151.02817	1062.6
151.07544	2638.3
151.11188	5211.8
152.11494	1446.2
152.53914	1351.4
153.09109	2418.8
155.10695	4090.3
157.10129	6152.9
159.11702	9442.4
161.09634	3140.4
161.13254	7762.7
163.07516	2431.7
163.11162	3722.3
163.14848	2031.6
164.10745	1340.6
165.09138	2048.8
165.12755	3506.2
166.08575	1578.5
167.10687	1485.7
169.10115	3186.3
171.0807	2150.8
171.11703	7091.0
173.11736	5644.1
173.13264	5801.4
175.07567	2867.1
175.14838	3217.8
176.10742	2456.7
176.11565	1385.0
177.09174	1647.1
177.12752	3693.5
177.16374	1700.5
178.08696	1419.1
179.14304	2896.0
180.10196	5327.2
181.12233	5204.5
183.10107	1473.0
183.11734	1903.5
185.13258	5083.8
186.13618	1283.6
187.11218	1767.4
187.14851	2756.2
189.09128	2342.1
189.11215	3061.4
189.1274	2548.3
191.10651	1843.4
193.1227	5288.3
193.13376	3575.7
195.117	2793.2
195.13824	1470.4
197.13266	2794.9
199.14819	2397.8
201.0912	1829.8
201.12837	1869.9
201.16406	1513.7
203.14351	1395.8
204.10229	1801.9
205.19547	2868.1
206.11766	1886.3
207.1382	1534.3
209.13362	1288.5
211.13301	6253.0
211.14861	2752.4
213.1275	6523.2
213.1638	7419.4
215.14371	2182.2
215.17946	1495.8
217.19502	1334.5
218.11789	2781.2
221.13025	1424.6
221.15346	2978.6
223.14851	1344.8
225.16454	2274.9
227.12753	2027.7
227.14345	2962.5
227.17946	1520.4
229.15872	1822.7
231.13799	6708.0
231.17505	2666.3
234.11267	6790.9
239.14359	2872.3
241.19481	2748.1
245.11734	1451.3
245.13815	1615.2
245.15244	1248.0
247.16966	1729.2
247.20552	1344.1
249.16034	1695.7
249.22133	1356.1
251.17943	1484.8
253.15889	1323.5
257.15378	2246.0
257.19104	1565.8
259.1691	2709.7
259.20551	2252.2
261.1843	1769.4
263.17859	2402.8
265.15833	1382.2
269.18994	2549.7
271.16986	2725.8
275.20111	2643.3
276.20612	2098.4
277.1951	1398.2
277.20047	1692.1
277.21649	23283.8
278.21997	2912.7
279.17419	2445.8
279.21017	3069.4
279.23239	4757.1
281.19	13025.3
281.22638	4299.4
282.19415	3432.9
287.19965	1539.9
288.19647	2006.6
293.21127	2929.3
293.22681	1911.4
294.2139	1768.2
295.2059	1649.3
295.22726	9277.5
297.22137	2725.2
299.20087	4550.7
299.23773	1864.0
303.21085	4104.9
304.20178	7445.0
304.21756	1282.7
305.20572	4418.6
305.2261	1788.4
318.21777	3745.1
321.22195	18184.8
321.241	2043.8
322.22528	2857.9
323.23663	2770.1
339.2323	16073.8
340.23563	3655.7
341.17813	2584.0
341.24768	28883.5
342.24695	3865.8
346.21292	5085.8
347.21695	3617.9
347.25858	2435.7
350.20697	1613.7
357.24222	10304.2
358.24539	4079.8
359.18851	2853.3
359.25861	4492.4
359.27155	3803.2
360.2587	1553.8
365.22723	1758.3
375.2529	42986.4
376.25656	10763.5
377.28119	5292.1
393.22592	3591.2
393.2756	2582.9
394.2316	1569.7
394.25787	1942.7
395.24106	9732.0
395.28958	2736.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003E7
PEPMASS=393.314277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=32.5
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -1.9649; sirius atomic difference: 5C, 2H, -4O; buddy atomic difference: 5C, 2H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003E7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003E7
SCANS=2304
ADDUCT=[M+H]+
EXACTMASS=392.306976885492
FORMULA=N/A
SPLASH=splash10-000l-1931000000-9ac268d4cf07abd09fef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.1104	2491.3
53.11077	5062.0
53.11113	6672.2
53.1115	6136.3
53.11187	3775.2
55.05355	2869.0
55.05394	6980.0
55.05433	15722.1
55.05471	20628.8
55.0551	15684.7
55.05548	8624.9
55.05587	3624.7
55.05626	1584.4
57.03252	1799.3
57.03293	6383.2
57.03334	15563.7
57.03374	25619.4
57.03416	29751.8
57.03456	20762.4
57.03497	10675.0
57.03538	1877.9
57.06931	4009.7
57.06972	7486.5
57.07013	9970.2
57.07054	9685.3
57.07095	6715.1
57.07136	2995.6
58.71514	3645.0
58.71557	6258.2
58.716	7511.6
58.71642	6646.9
58.71685	4343.6
60.07513	3156.3
60.07558	5470.9
60.07602	6651.8
60.07646	5783.2
60.0769	3331.7
67.05289	1811.4
67.05341	5695.5
67.05393	16272.1
67.05445	24449.7
67.05497	23642.5
67.0555	14451.1
67.05602	5829.3
67.05653	2779.7
67.4726	5013.1
67.47313	6361.0
67.47366	6609.1
67.47418	5651.3
67.47471	3803.7
69.03289	4824.2
69.03344	7252.5
69.03398	7539.6
69.03452	5391.4
69.03507	2278.1
69.06837	2303.6
69.06892	8622.2
69.06947	20013.2
69.07001	32451.2
69.07056	37013.8
69.0711	25873.8
69.07165	13642.4
69.07219	3148.2
79.05215	1843.0
79.05282	5446.8
79.05348	14350.6
79.05415	23002.5
79.05482	23408.4
79.05548	15133.7
79.05615	7065.6
79.05682	2294.5
81.06553	2960.3
81.06622	8207.4
81.06692	5852.6
81.06778	9008.9
81.06847	26033.8
81.06917	58320.6
81.06986	93679.1
81.07055	104514.8
81.07124	71259.7
81.07194	36396.5
81.07263	8024.3
83.08349	2828.4
83.08421	10938.6
83.08493	19986.3
83.08565	27784.8
83.08636	23348.8
83.08708	13503.4
83.0878	4195.5
83.08852	2258.7
85.06302	2070.0
85.06376	5890.9
85.06451	9340.3
85.06525	10016.0
85.06599	7478.9
85.06673	3714.8
91.05176	2518.9
91.05258	7697.5
91.05341	14358.5
91.05423	18110.1
91.05505	16274.9
91.05588	10347.3
91.0567	4391.2
93.06608	1442.4
93.06693	4016.6
93.06778	14712.7
93.06863	34075.9
93.06949	55321.4
93.07034	60391.7
93.07119	40337.4
93.07204	20231.7
93.07289	5084.1
93.07375	377.2
95.08025	3132.6
95.08113	4483.2
95.08201	7900.8
95.08289	25658.7
95.08377	83246.9
95.08465	154058.2
95.08553	218995.8
95.08641	191102.1
95.08729	115645.8
95.08817	46015.4
95.08905	10240.5
95.08993	1077.8
97.06236	4587.7
97.06327	10544.9
97.06418	15796.4
97.06509	16702.8
97.06599	12605.9
97.06689	6553.2
97.0678	2188.9
97.09775	1278.6
97.09866	3846.0
97.09956	10718.8
97.10047	18449.3
97.10138	21290.9
97.10229	14376.4
97.1032	6325.5
97.1041	2347.1
99.07554	3104.4
99.07648	3872.1
99.07742	9288.0
99.07835	30249.2
99.07928	62885.8
99.08022	97497.9
99.08115	97580.7
99.08209	61942.6
99.08302	28410.6
99.08396	5500.3
99.0849	248.0
105.06519	778.5
105.06622	4318.0
105.06724	19496.0
105.06826	45781.3
105.06928	74304.9
105.0703	79630.2
105.07133	52781.2
105.07235	26153.0
105.07337	6792.3
105.07439	1990.6
107.07997	3455.1
107.08102	5035.7
107.08207	14583.5
107.08312	49142.4
107.08418	97335.5
107.08523	146699.8
107.08627	138992.2
107.08733	86734.7
107.08838	38101.3
107.08943	8966.0
107.09048	2265.7
109.06219	4060.7
109.06327	9408.3
109.06435	14225.5
109.06543	15060.4
109.06651	11419.1
109.06759	6020.0
109.06867	2003.5
109.09573	1532.1
109.09682	4949.9
109.09789	18306.8
109.09898	55527.5
109.10006	95135.9
109.10114	124197.5
109.10222	97398.4
109.1033	56677.9
109.10439	18577.4
109.10546	3343.4
111.07565	2576.2
111.07677	3799.3
111.07787	14743.4
111.07899	28406.1
111.08009	41369.8
111.08121	36795.9
111.08232	22281.9
111.08343	9022.4
111.08454	1857.9
119.07903	897.5
119.08025	4212.3
119.08149	17401.4
119.08272	56611.4
119.08395	102217.6
119.08518	141756.3
119.08642	119838.4
119.08765	71827.3
119.08888	27845.1
119.09012	6438.0
119.09135	113.6
121.06014	1949.0
121.06141	7087.8
121.06268	17827.2
121.06393	29462.7
121.0652	36263.9
121.06647	27414.1
121.06773	15505.5
121.06899	4261.3
121.07026	2611.0
121.09509	1233.4
121.09636	7831.3
121.09763	34093.6
121.09888	78472.5
121.10015	126555.5
121.10142	136630.8
121.10268	92130.4
121.10394	47200.4
121.10521	13642.4
121.10648	4048.5
121.10773	3147.1
123.0761	3323.3
123.0774	11010.2
123.07869	21628.4
123.07999	32066.2
123.08128	29264.4
123.08258	17598.2
123.08388	7034.3
123.08517	953.1
123.11115	260.1
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123.11374	16015.5
123.11504	30610.8
123.11633	44136.5
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123.12022	8975.8
123.12152	1280.6
129.06744	3884.6
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129.07161	6028.1
129.073	3734.0
131.08028	2796.2
131.08171	10276.6
131.08313	25089.8
131.08455	41555.3
131.08597	48241.6
131.0874	33668.0
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133.09457	1483.7
133.09604	8143.8
133.09749	31081.1
133.09894	60209.3
133.1004	88599.1
133.10185	80143.0
133.10332	49042.3
133.10477	20676.4
133.10623	4871.0
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134.97896	5423.8
134.98044	8732.6
134.98193	9899.5
134.98341	8023.9
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135.07587	10816.5
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135.07884	46446.9
135.08034	55298.4
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135.08481	6252.0
135.08629	900.9
135.11031	2513.7
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135.11626	62515.8
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137.09679	22177.6
137.09831	13378.0
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143.07878	1668.9
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143.0869	19074.1
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147.0818	32633.1
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147.08517	6242.0
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147.10896	27.3
147.11066	6046.5
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147.11403	46907.7
147.11572	69854.8
147.11742	65136.3
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147.1225	4309.4
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149.09245	8672.8
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149.1288	67438.0
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149.13916	5076.0
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151.14793	10046.3
151.1497	7199.4
151.15146	3454.9
157.09286	466.5
157.09473	4994.8
157.0966	21187.3
157.09846	41411.1
157.10033	59905.5
157.1022	52074.8
157.10406	31594.1
157.10594	12792.1
157.1078	3744.4
159.10872	1717.3
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161.13284	138133.2
161.13478	89841.1
161.13672	43867.9
161.13867	12838.6
161.14061	3794.5
163.10504	2719.5
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163.11493	7701.0
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165.16785	7101.5
165.16986	3172.7
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169.097	7180.2
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169.10326	15439.7
169.10535	6911.0
169.10742	2575.8
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187.13902	30608.9
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189.16148	97829.1
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197.13271	26841.2
197.13533	18734.0
197.13795	9279.1
197.14058	3190.5
199.13763	1045.9
199.1403	10592.6
199.14296	27834.0
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199.1483	51615.6
199.15097	35127.8
199.15363	18118.2
199.1563	5387.3
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201.12309	22175.2
201.12581	33472.1
201.12851	31120.9
201.13121	20393.2
201.13393	8264.1
201.13663	451.4
201.15024	1696.3
201.15295	4904.4
201.15565	21027.3
201.15836	61843.2
201.16107	104831.1
201.16377	131011.9
201.16649	97845.2
201.16919	54807.3
201.17189	15983.6
201.17461	2919.7
203.12953	19.8
203.13228	6791.3
203.13503	32665.9
203.13777	83047.7
203.14052	137356.0
203.14326	158131.2
203.14601	112015.6
203.14876	60712.5
203.1515	16718.9
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211.15147	17480.7
211.15439	7948.6
211.1573	130.2
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213.16519	90129.5
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213.1711	22989.1
213.17404	6689.8
213.177	2813.6
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269.18015	11628.8
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269.23041	7919.8
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279.20993	11533.7
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323.22763	6936.0
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333.24567	5653.0
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349.10727	3151.8
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349.14438	3436.3
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365.33258	11937.9
365.3392	2020.1
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375.28867	45879.7
375.29556	81344.7
375.30246	107677.8
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375.31625	49114.7
375.32315	16328.9
375.33005	4385.8
393.08591	98.7
393.09332	6855.2
393.10071	19025.9
393.10809	32864.7
393.11548	35962.6
393.12289	23073.2
393.13028	10633.5
393.13766	2174.5
393.26376	1327.7
393.27115	6636.1
393.27856	7944.0
393.28595	19449.4
393.29337	67447.1
393.30075	168424.7
393.30817	277325.8
393.31555	322384.3
393.32297	228500.0
393.33035	123939.0
393.33777	37229.9
393.34515	9378.7
393.35257	3354.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003E8
PEPMASS=393.315148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=43.75
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -1.9641; sirius atomic difference: 5C, 2H, -4O; buddy atomic difference: 5C, 2H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003E8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003E8
SCANS=2305
ADDUCT=[M+H]+
EXACTMASS=392.307847584879
FORMULA=N/A
SPLASH=splash10-00kf-8967000000-49a1b0ea04a768cec455
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.30347	911.9
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335.2728	2969.1
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375.30411	8676.5
376.26028	2713.4
381.10239	1054.9
393.20956	3921.7
393.31512	37192.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003E9
PEPMASS=393.315186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -1.964; sirius atomic difference: 5C, 2H, -4O; buddy atomic difference: 5C, 2H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003E9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003E9
SCANS=2306
ADDUCT=[M+H]+
EXACTMASS=392.307885546875
FORMULA=N/A
SPLASH=splash10-052f-4933000000-bd5146442b7237a604a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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58.93308	1030.7
62.1571	1034.2
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107.0854	12125.9
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111.11687	3897.2
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119.08565	8431.6
121.1013	10813.9
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133.101	8010.7
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137.1324	10097.3
143.08551	4244.8
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149.09633	1046.5
149.13254	7759.2
151.14824	2160.2
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157.1012	23617.5
159.117	12068.4
161.09641	1264.9
161.13278	6435.8
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165.59755	1378.2
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171.11699	8979.8
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187.11116	1191.4
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189.16383	5640.0
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201.12761	1874.9
201.1638	5993.8
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229.15831	2365.1
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235.14799	2340.4
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239.17914	1954.8
241.19479	3529.7
243.21051	2972.6
244.05481	1365.5
249.16379	3077.1
250.17143	1634.2
251.17911	4985.2
252.1866	2444.1
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255.21083	3665.9
261.13339	1494.8
263.17993	1758.9
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268.18094	1632.9
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276.18307	1185.1
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283.24072	1457.9
291.21118	3201.3
295.20734	1353.9
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305.229	1417.8
309.22141	3220.5
309.25723	1724.1
323.23758	1221.9
325.21225	6329.3
335.27258	2692.4
365.32053	2597.5
375.30389	8187.0
393.26465	29508.8
393.31458	20945.7
393.35168	35290.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EA
PEPMASS=393.316132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EA
SCANS=2307
ADDUCT=[M+H]+
EXACTMASS=392.308831591797
FORMULA=N/A
SPLASH=splash10-0006-3954000000-f8f3331f78b41aea482f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.08575	9928.0
109.1014	10938.8
117.07029	2819.7
119.08588	8533.3
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121.10159	7625.5
123.11722	6202.8
125.13235	2647.3
128.10703	1284.3
129.07021	1789.4
131.08595	4109.6
133.10146	6856.7
135.11732	4498.3
137.13234	2040.9
143.08611	6244.3
145.10153	10832.8
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153.56329	1408.5
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161.13289	4661.6
163.14864	2398.3
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182.46613	1457.3
183.11717	5312.9
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187.14865	3412.4
188.32614	1347.4
193.10106	2302.7
195.1167	7598.1
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199.14836	4793.5
201.16341	2197.9
203.14354	2748.1
207.117	2894.4
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213.1274	2375.8
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221.13263	2994.4
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235.1489	4263.2
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249.16338	6686.9
250.17267	1536.6
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323.23825	3514.6
323.27438	2602.0
335.27209	5689.4
365.32117	4742.0
375.30606	13817.3
393.14777	2200.9
393.18701	3485.4
393.26511	3419.6
393.31598	55893.0
393.35406	8941.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EB
PEPMASS=393.350088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -1.9291; sirius atomic difference: 6C, 6H; buddy atomic difference: 6C, 6H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EB
SCANS=2308
ADDUCT=[M+H]+
EXACTMASS=392.342788493216
FORMULA=N/A
SPLASH=splash10-000x-4933000000-357280d5b5704072cdff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.0387	1259.4
54.74321	824.0
55.05435	25056.0
55.05692	1355.1
57.06996	43089.5
64.79462	690.4
67.05414	26008.1
69.06972	153819.9
70.07299	5249.1
71.08531	38168.8
72.08883	1075.6
74.75174	743.2
79.05405	8297.0
81.0696	117976.6
82.07281	6026.7
83.08517	72887.9
84.08061	944.8
84.08852	3297.9
84.59846	874.0
85.06434	1408.7
85.10081	12723.1
89.0592	11015.8
90.301	866.8
91.05409	9515.7
93.06953	23724.6
94.07272	1131.6
95.08519	72329.6
96.08858	3181.5
97.06443	3928.5
97.10084	38917.9
98.10446	1004.0
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100.11209	1082.2
102.09155	1035.3
105.06945	26541.5
106.07319	951.4
107.08514	42205.9
107.09226	1762.9
108.08838	1535.0
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109.10078	54890.3
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110.10446	3854.0
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111.11629	12309.9
112.03896	1235.9
113.09578	1594.9
117.06937	8475.6
119.08499	20959.7
121.10066	31157.5
122.10383	1755.0
123.04353	1024.9
123.07998	1865.0
123.1163	29646.1
124.11964	1573.7
125.13201	14549.8
126.0547	3677.3
128.07018	19911.6
128.10672	3156.7
129.06972	4329.7
130.08614	942.2
131.08502	25014.4
132.08859	1197.4
133.08548	2548.6
133.10072	49559.5
134.10426	2030.6
135.11627	21587.5
136.12036	908.7
137.13205	20093.4
138.13539	1152.5
139.14795	1236.0
141.0692	1232.9
142.07751	1432.9
143.08501	27318.9
144.09079	871.7
145.10065	71256.7
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147.11627	52930.2
148.11986	1901.5
149.02289	6384.8
149.1319	19540.5
150.02638	5223.3
150.13489	1083.9
151.02834	1667.4
151.09604	6699.5
151.14777	7406.3
154.04964	3661.0
155.01003	3890.2
155.08482	11971.5
156.10162	856.6
157.10059	100965.6
158.10387	5744.0
159.11624	66426.1
160.11942	3194.5
161.13179	26066.3
161.14447	1572.6
163.14755	13888.7
165.16327	3530.4
168.10132	3970.7
169.10074	5905.7
170.11699	9189.8
171.08023	1684.7
171.11612	24415.9
172.12038	1334.0
173.09547	35432.3
173.13167	29365.5
174.09991	4630.5
174.1346	1414.6
175.11111	3353.1
175.14746	11834.6
176.14897	923.5
176.96854	894.6
177.16336	10474.6
179.17839	1168.7
181.10045	1856.5
182.11696	85442.0
183.11597	17316.2
184.121	954.5
185.13179	23028.5
185.14745	1213.4
186.13684	997.4
187.11113	907.1
187.14767	14760.6
188.15099	939.3
189.16316	7094.2
191.1788	3824.5
193.10162	1156.1
195.11656	3764.5
196.09584	5605.1
196.13229	4365.1
197.09705	942.1
197.1319	17086.4
198.11151	1674.9
198.13698	1503.7
199.11093	3505.1
199.14729	27067.2
200.11517	865.0
200.15254	1302.8
201.12628	1435.9
201.1631	14279.5
202.16656	1186.0
203.14308	724.2
203.17906	4090.7
205.19475	1814.0
207.11601	1516.3
207.20929	1290.5
209.13084	7009.6
210.11232	3665.3
210.13792	1044.0
211.14757	19976.6
212.15128	3735.8
213.12807	3236.8
213.1628	46187.2
214.1671	1652.8
215.14218	5837.3
215.17812	7657.5
217.19394	3381.0
219.20978	1149.0
221.13187	3540.6
223.14716	5634.7
224.1548	1625.9
225.12799	1600.3
225.16287	27591.8
226.16859	1837.3
227.14232	5663.4
227.17838	8259.0
228.18303	1361.3
229.15817	1580.0
229.19435	3362.6
231.21022	944.3
233.22556	1924.6
235.14723	3050.7
237.16304	3630.8
239.17813	12153.5
240.18311	1001.2
241.15781	4133.2
241.19411	6913.4
243.21054	1164.3
245.22589	1480.2
247.24156	4695.2
249.16293	14875.8
250.16856	3449.8
251.17912	11081.1
252.18463	4023.2
253.13225	1080.8
253.15695	7473.3
253.19347	15992.6
254.19685	1904.2
255.20956	12640.8
257.22586	1343.5
259.24121	1177.1
259.53278	934.2
263.17831	1708.1
265.15857	1336.4
265.19388	911.9
267.17377	16071.3
267.20932	4004.1
268.18115	67989.3
269.18738	18420.6
269.22577	5443.2
273.2569	4651.9
277.19434	1806.3
279.18225	1203.1
279.20908	10270.1
281.19717	942.3
281.22672	10415.5
282.23172	1588.7
283.2403	5880.2
285.25662	1851.1
287.27377	3382.8
291.21045	4674.0
293.2254	11095.4
295.20682	2007.5
295.24017	35843.0
296.24469	5310.9
298.17929	1226.6
305.22501	4360.9
309.2215	2758.3
309.25763	5997.4
310.2836	1341.8
311.27008	1498.4
313.28802	1783.8
323.23611	3134.2
323.27094	1609.4
324.19525	1616.3
335.27356	1918.5
337.20178	1416.9
337.28763	1335.8
338.21121	1559.8
351.30499	1186.8
365.31821	1085.4
375.30243	18879.1
376.30743	4448.8
393.07019	961.9
393.20483	5184.8
393.31296	118121.2
393.35178	121119.7
394.27271	115233.0
394.31641	21268.5
394.35843	23689.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EC
PEPMASS=394.225922
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -1.0533; sirius atomic difference: -2C, -6H, 1Cl, 3N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EC
SCANS=2309
ADDUCT=[M+H]+
EXACTMASS=393.218621630859
FORMULA=N/A
SPLASH=splash10-055g-6943000000-ba641d3046629d705c6f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01842	1476.3
55.05476	7983.5
57.03402	2690.1
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69.07022	11155.6
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72.08109	3852.7
79.0545	12470.0
81.06773	2320.1
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82.07349	3668.8
83.04938	3652.7
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84.08091	2107.6
85.06496	5027.4
85.10139	1763.4
86.06027	2384.3
86.09661	11286.3
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88.07583	4294.2
91.05431	8601.6
91.89368	1417.2
93.07	20951.0
94.07349	1406.3
95.04933	2548.1
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96.08897	3526.7
97.06481	3676.6
97.10133	5297.0
99.04407	1449.0
99.0806	2362.6
100.07578	15862.5
101.07912	5303.4
103.03893	2354.1
103.67835	1099.8
105.07005	11998.8
107.04918	1428.4
107.08567	14840.5
108.08884	1609.1
109.06502	2429.7
109.10131	27017.6
110.10443	1700.8
111.08063	3968.4
111.11684	1839.5
113.05967	1723.2
113.09615	2250.2
117.06999	3908.9
119.08566	13854.2
120.08093	1461.1
120.22845	1211.1
121.06512	2211.4
121.10133	19897.6
122.1048	2039.9
123.08053	3723.8
123.11694	15713.5
125.09631	6834.0
126.02198	5823.4
127.07531	1863.8
129.06993	4082.9
131.08568	8140.4
133.06505	1261.5
133.1013	14632.6
134.10463	1588.2
135.0806	4587.4
135.11699	20624.3
136.1205	1843.2
137.09627	4740.8
137.13277	6920.7
139.11191	3669.5
139.33202	1240.8
141.09125	1283.1
143.0856	4854.1
145.10123	11097.9
147.08051	4822.4
147.117	12536.8
149.02382	1548.8
149.09627	4674.0
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150.13609	2159.0
151.07556	2385.3
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151.14824	3226.5
153.09123	1560.4
155.08591	1978.4
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161.09621	3138.3
161.13268	10025.0
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165.09137	1373.7
165.12761	4821.6
166.08629	1238.5
167.10661	1497.8
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169.10143	2015.0
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171.11685	10730.2
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175.11172	1889.7
175.14833	5292.6
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181.12202	1903.3
183.11717	2055.0
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187.14841	5065.7
189.11259	2144.4
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195.11737	1343.0
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201.09048	2396.5
201.16415	1734.6
205.15906	2066.3
207.13768	2381.9
209.15375	2752.7
211.14861	4112.6
213.12753	6190.3
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215.1803	2016.2
216.53806	1178.4
217.19508	1695.6
219.13802	1357.1
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221.15369	1969.8
223.16971	1838.1
225.16417	2272.5
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241.19507	4091.8
243.17535	1294.5
243.21066	1709.5
245.15355	2158.6
245.19066	3379.3
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253.19518	5384.2
255.17422	2964.1
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261.22128	3276.3
271.16937	1525.4
273.185	3715.8
277.11026	1732.3
277.21655	36979.9
277.23297	1732.7
278.21991	10673.3
279.20978	2104.2
279.2323	25448.6
280.23505	5341.7
281.22644	5030.5
288.13837	1684.0
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293.13736	1845.2
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304.13351	4077.8
305.22693	3548.6
316.13287	2431.6
323.23776	8247.0
328.22781	2105.1
330.24295	4051.4
334.1449	1862.5
341.24805	54977.5
342.25131	6439.5
346.23871	1966.0
357.25372	7947.1
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358.25751	2358.7
359.18918	23125.1
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360.19241	4930.3
360.2612	1301.5
375.26471	2351.8
377.28073	10205.7
377.31635	2396.2
393.27499	1678.0
393.33072	13917.4
394.16586	1626.8
394.27945	1673.7
394.33374	3911.5
395.24197	8997.1
395.29364	10745.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ED
PEPMASS=394.22577
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -1.0534; sirius atomic difference: -2C, -7H, 1N, 1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ED
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ED
SCANS=2310
ADDUCT=[M+H]+
EXACTMASS=393.218470087013
FORMULA=N/A
SPLASH=splash10-004i-6943000000-84c269ee0798f0b18959
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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52.37203	1185.9
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98.1047	2005.2
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101.0597	1670.2
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105.06998	17706.5
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109.06493	6271.2
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111.04416	1902.6
111.08044	7169.3
111.11694	2768.3
113.05973	2569.6
113.09623	4734.1
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116.0705	1524.3
117.06985	7087.6
119.08569	19884.1
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121.10128	29017.4
122.10437	1591.3
123.0442	2610.1
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123.11695	21925.2
124.12029	1687.1
125.09621	31530.7
126.09149	7255.2
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127.07545	1850.5
127.11176	2882.6
127.68404	1128.2
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131.08571	14250.6
132.10208	4883.9
133.10127	21217.4
134.1046	2880.3
135.08067	6952.6
135.1169	28150.2
136.12044	2774.5
137.05969	2701.2
137.09624	10391.4
137.13254	9747.6
139.07529	3693.3
139.11165	9618.9
141.0909	2527.3
142.61563	1250.2
143.08566	6045.9
143.10704	1835.5
145.10138	14523.2
147.08058	7821.1
147.11687	16937.2
148.08334	2649.2
148.11989	1924.7
149.05984	1712.9
149.09628	8025.8
149.13258	17825.9
150.09947	1406.2
150.13612	1544.4
151.07561	10664.2
151.11194	20174.4
151.14822	4746.7
152.11537	2158.8
153.09131	6272.8
153.12732	2928.0
154.08632	1942.5
155.10677	7858.0
157.10139	7702.7
159.08028	1424.9
159.11694	17661.3
160.12048	1620.6
161.09637	2880.1
161.13272	21902.8
162.13582	2634.5
163.0755	6300.7
163.11191	12331.1
163.14815	8264.5
164.10727	1161.3
165.09119	3141.2
165.12773	7475.1
166.08641	1440.4
167.10681	5710.5
167.14304	1975.5
169.10117	2312.8
169.12169	1291.2
170.0816	1887.4
171.10168	14941.8
171.10823	1550.4
171.11069	1390.2
171.11699	12028.3
173.1176	8933.5
173.12601	1487.8
173.1326	10574.8
174.12004	1872.0
175.07559	6506.2
175.11191	5789.2
175.14853	8895.7
177.09138	2301.8
177.12737	6209.4
177.16423	2582.0
179.10672	3414.6
179.14319	16875.7
180.10236	2029.9
181.12236	3708.3
185.09601	3662.6
185.13289	6868.7
187.11198	1760.6
187.14812	5060.5
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189.12746	5294.6
189.16382	2865.8
190.11546	2671.6
191.10658	3437.1
191.14314	3653.4
193.12242	3636.6
193.15906	3755.0
195.11699	2383.6
195.13818	6650.3
196.09674	2172.2
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199.11191	3060.5
199.14828	4983.5
201.12758	2503.2
201.16408	3301.8
203.10664	4177.1
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204.13905	1202.5
205.15825	1394.8
207.1384	2821.3
207.82297	1322.8
209.1322	2260.3
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251.17987	1988.6
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276.1604	2673.6
276.20554	1407.6
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277.19443	1950.3
277.21655	83155.1
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279.23218	63216.9
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293.2124	1790.2
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295.22702	21984.5
296.23019	3654.3
297.24307	6558.9
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314.18176	1225.1
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323.23764	4966.3
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332.22284	5658.6
341.17706	4215.2
341.2475	26689.0
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342.25262	6803.3
343.19382	1981.4
348.21664	2706.0
358.27411	2922.3
359.18872	27203.7
359.27078	22269.1
360.1933	2993.6
360.25427	3783.4
361.20493	6100.3
375.2536	1912.3
375.30136	15559.6
376.21411	2352.6
376.25064	2037.7
376.30536	6152.0
377.23154	3507.6
377.28067	38375.1
377.31583	2438.8
378.23001	1963.8
378.28427	3000.5
393.22485	5807.7
393.28177	1525.5
393.31155	8605.3
394.22443	7822.8
394.2587	1769.2
394.29437	2567.7
394.31628	2537.1
395.20261	2399.7
395.24106	20783.9
395.2926	21408.5
395.32736	5076.7
396.24472	3152.0
398.91068	1364.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EE
PEPMASS=394.226044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -1.0532; sirius atomic difference: -2C, -6H, 1Cl, 3N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EE
SCANS=2311
ADDUCT=[M+H]+
EXACTMASS=393.218743701172
FORMULA=N/A
SPLASH=splash10-0097-4933000000-22271ae10d060de4f84b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05471	7998.7
57.03406	1197.5
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68.92451	949.6
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70.06558	6245.6
70.29376	1005.6
71.04954	3680.9
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72.08112	28859.5
73.4418	1113.8
77.33802	1048.0
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81.03371	5306.2
81.07009	30347.5
82.07345	1925.9
83.04947	4411.3
83.08571	8561.9
84.08091	1955.2
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85.06505	3708.1
86.06019	4147.3
86.0967	3846.6
87.04412	2140.6
89.10741	2202.1
91.05431	8480.8
91.89322	1912.6
92.89922	1171.4
93.06996	18759.0
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95.04926	11971.3
95.08559	26778.4
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96.05249	1345.2
97.06485	5391.6
97.10133	9008.9
99.04418	3005.1
99.08043	8602.9
101.05974	1386.0
105.06999	10914.9
105.10166	1272.9
106.07363	1350.4
107.04908	2194.5
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109.06491	3639.5
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111.04414	2159.5
111.08057	5493.6
111.11703	1814.9
111.30911	1222.4
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117.06998	3213.2
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120.08891	2148.3
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121.10123	22955.6
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129.06984	3856.6
130.06499	1482.7
131.08557	8025.6
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133.10126	15953.9
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135.11688	14783.2
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137.09618	22371.0
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138.09944	3093.5
139.07529	2720.2
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143.08574	4890.7
144.22018	1224.3
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145.06526	1728.3
145.1013	10016.1
146.10464	1376.7
147.08051	4931.1
147.11682	14067.3
148.12036	1932.2
149.09625	4519.2
149.13263	13637.2
150.13609	1670.2
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152.1152	2284.4
153.09087	3194.9
155.08531	1566.2
155.10677	13568.1
156.11017	2933.7
157.10136	6752.6
159.08086	1703.4
159.11697	12783.6
160.12053	2648.8
161.09648	3573.6
161.1326	11527.8
163.0757	1631.0
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163.14835	3077.6
164.1153	1665.4
165.12761	6006.6
167.10684	4341.5
169.08594	1439.0
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171.10194	1565.4
171.11693	7564.9
172.11989	2500.8
173.09598	2240.2
173.11745	21916.4
173.1326	8758.6
174.12073	2800.7
174.13568	1638.2
175.07545	1938.3
175.11214	5619.1
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177.09134	1602.3
177.12743	2628.6
177.16385	1848.0
179.1068	3239.2
179.14325	4678.8
180.10213	16664.1
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183.11731	2349.0
185.09584	1827.7
185.13239	6512.2
187.14822	5072.0
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190.08633	1649.7
191.10677	2147.9
191.14304	2364.6
193.12234	6739.7
193.15894	1771.3
194.12579	1997.7
195.13841	2113.4
196.13333	1612.6
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198.13568	1768.8
199.14822	6540.0
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201.16371	1438.2
203.14287	2742.9
207.13823	3258.2
211.1329	14768.3
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212.13652	4109.5
213.12753	3774.3
213.16443	6912.0
214.16704	1696.8
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218.1179	2297.2
219.13786	1562.5
221.15327	2872.6
223.1489	2221.1
225.16396	3237.7
227.1797	2291.2
229.14342	1421.2
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231.13828	4835.2
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232.1335	2967.5
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241.19539	4191.4
243.17401	1406.9
245.1541	1464.0
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249.22156	4391.7
255.17401	2308.2
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261.1853	2069.3
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290.21246	2045.8
293.2113	8019.5
294.21472	4486.4
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299.20181	2210.7
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313.17911	1560.6
313.2171	1586.7
321.22229	3232.0
322.22406	1396.5
323.23758	7390.7
339.23209	2697.4
341.17792	3231.0
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342.25186	16200.4
357.24136	1873.5
358.2439	2220.6
359.18845	6635.1
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360.25983	5693.5
375.25253	7042.7
376.21494	3964.4
376.25543	4251.5
377.23221	6719.7
377.28159	5574.2
393.22491	3458.7
394.22406	2351.1
394.25958	3768.1
395.20474	4513.1
395.2406	35183.5
395.29102	5427.5
396.2435	4104.0
396.27338	2334.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EF
PEPMASS=394.226897
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -1.0523; sirius atomic difference: 2C, -7H, 1N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EF
SCANS=2312
ADDUCT=[M+H]+
EXACTMASS=393.219596785311
FORMULA=N/A
SPLASH=splash10-001u-6943000000-1de587af34ce8785ac82
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.03392	1503.9
57.07037	4340.2
58.06565	1997.1
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67.37821	1005.7
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71.04959	2988.4
71.08585	5380.9
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72.08117	3893.4
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83.04922	2717.1
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84.08093	5082.6
85.06499	5145.7
85.10133	2764.8
86.06013	3033.3
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88.07584	5705.3
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100.07577	10008.5
101.07928	1214.5
104.16756	1091.6
105.07001	15264.3
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106.07325	1384.0
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107.08562	25294.6
108.08899	1894.2
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109.10126	27000.5
110.10471	1311.8
111.04406	1535.0
111.08044	6074.2
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116.07055	2012.5
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121.10128	22680.8
122.1045	2292.5
123.08045	6585.6
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157.10159	6383.3
159.08055	3589.6
159.11703	13424.6
161.09601	4521.0
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162.13614	1285.8
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167.1066	1901.5
169.10133	3590.7
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174.13562	1476.5
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177.09099	2092.4
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177.16328	2010.8
178.12279	1287.6
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185.09619	2289.6
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187.14815	6467.0
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193.15887	1541.1
195.11638	1837.5
195.13788	5801.0
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199.14827	6230.3
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203.14325	2312.6
207.13824	2568.5
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221.15393	1541.1
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239.18011	2018.8
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395.24115	16463.5
395.29364	18541.3
395.32385	2584.9
396.24454	1800.9
396.29501	2001.1
417.854	1295.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EG
PEPMASS=394.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -0.9892; sirius atomic difference: 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EG
SCANS=2313
ADDUCT=[M+H]+
EXACTMASS=393.2827
FORMULA=N/A
SPLASH=splash10-0a4i-2928000000-9f435d2422ab58bffdc9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.89336	1059.5
52.6074	957.6
55.05496	2761.1
59.04984	1214.0
65.03899	977.8
67.05508	6690.3
69.0706	5176.3
71.08634	1692.8
79.05103	1197.8
79.05508	5570.3
81.07002	21362.2
81.60546	942.6
82.07381	4138.4
83.08595	2750.8
84.08946	1315.3
85.06486	18502.0
85.10165	1574.4
86.06364	1184.2
86.06863	1228.9
91.05469	2703.2
93.06985	9347.7
95.04978	1857.3
95.08551	17606.4
96.08933	3670.6
97.06572	5869.7
97.10207	4260.6
99.04513	2234.2
99.08096	2032.5
105.06999	15977.6
106.06683	1232.4
106.07404	6336.4
106.08064	1119.3
107.0499	4260.0
107.07836	2009.6
107.08559	15028.7
108.08993	5780.8
109.06529	1305.5
109.1011	13593.4
110.10559	1610.7
111.0817	1704.2
113.09653	1348.3
117.07086	2115.0
119.08695	9834.9
120.08978	2077.1
121.09438	1984.6
121.1012	9285.7
122.10567	4993.9
123.08178	2283.5
123.10984	1815.7
123.11831	6668.2
125.09715	1776.6
126.0233	4829.5
129.07104	2044.9
131.086	10828.8
132.08968	1558.1
133.09286	2001.3
133.10121	11027.7
134.10617	6997.7
134.99785	1195.3
135.08226	1623.5
135.11697	10311.6
136.12192	4730.2
137.06067	1402.8
137.09714	3830.1
143.0874	4690.6
145.1015	12887.6
146.10651	5025.6
146.68362	975.5
147.08235	2053.3
147.11691	13442.2
148.12222	5296.8
149.02495	1132.6
149.09787	4635.4
149.13461	5105.1
150.02774	1711.8
150.13708	1941.1
151.11313	1618.1
152.11598	1487.3
155.01189	1692.2
155.08676	2480.4
155.94736	1415.5
157.10112	13899.1
158.1064	1653.5
159.08173	1572.0
159.11705	19468.7
160.12013	14828.3
161.12363	2933.1
161.13477	9334.0
162.13805	6828.2
163.11363	2116.7
163.52827	1079.4
164.15378	1532.8
169.10352	4766.2
171.11653	8321.5
173.09801	5051.6
173.13246	8063.6
174.1384	5111.4
175.11389	1749.9
175.14975	1574.7
176.11629	1247.7
176.15344	1711.7
177.12994	1828.8
183.11945	5307.2
185.13518	5581.3
186.13675	1385.1
187.11371	2223.2
187.14963	2594.1
188.15376	1778.4
189.1297	1954.3
191.14549	2226.0
193.12346	1989.9
194.12804	1127.5
197.13512	4531.8
199.15108	7175.9
200.15491	7613.1
201.13066	1619.5
201.16594	1204.9
202.16982	2381.0
203.14714	1340.1
204.14949	1099.3
209.13455	2567.8
211.14795	7942.6
213.16473	3007.2
214.17053	4777.9
215.14552	4116.2
215.18286	4862.5
216.1852	4501.8
217.19102	1424.1
221.15591	1840.1
225.16621	4743.7
227.14629	1840.5
229.13528	1516.7
229.16144	6318.4
238.1687	1501.8
239.179	1429.0
241.16162	1922.4
253.16136	1962.0
253.19814	4403.2
255.21318	1381.0
265.19345	1198.9
267.17789	4632.3
271.12033	7794.2
272.1312	5542.4
281.22699	2253.3
289.15286	9511.1
305.22806	1860.1
306.23328	1725.3
310.26526	1576.3
311.26886	6685.3
318.16492	8252.7
319.172	1386.1
321.254	5106.7
323.23587	24105.8
324.23816	7902.1
327.27097	1537.3
329.2803	8694.0
330.28534	1334.8
331.23129	1480.8
337.25748	2524.6
339.2598	12853.1
340.26895	2015.3
341.24731	30105.1
342.25613	7436.2
355.26984	7685.7
356.27231	5520.3
357.2276	3988.0
357.26883	69167.2
358.27109	13717.7
359.21652	2575.6
359.26428	21131.6
360.26068	7755.2
375.27957	40143.6
376.28351	9486.0
377.28729	2021.8
378.18878	6465.6
393.29349	5654.5
394.17841	1556.4
394.29813	7090.3
394.34964	1876.9
395.2056	7726.4
395.29434	35964.3
396.19543	1280.6
396.30438	4737.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EH
PEPMASS=394.294521
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -0.9847; sirius atomic difference: 1H, 1N, -1O; buddy atomic difference: 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EH
SCANS=2314
ADDUCT=[M+H]+
EXACTMASS=393.287220826045
FORMULA=N/A
SPLASH=splash10-0a4i-0219000000-a7a65fa1dcc04cf3a5bc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.10082	4051.3
81.15645	3538.7
88.13036	2888.5
92.5486	5767.2
92.55342	5078.6
93.07006	5149.8
93.08743	3406.8
97.14321	2990.2
107.0851	8227.2
109.10114	5810.6
111.08029	4578.5
119.08512	6685.8
121.10085	5123.7
131.08575	3823.6
133.10054	4900.9
135.08003	4348.1
143.08473	4729.3
145.10097	8298.6
159.11626	6025.9
161.13289	4835.7
163.11053	4513.7
171.1165	7755.4
185.13248	7974.1
187.14726	4051.4
197.36208	3823.5
199.14729	5043.1
215.17891	4158.6
241.15816	11949.2
281.22455	5058.0
283.20688	6049.7
283.23975	5508.3
295.24017	6458.7
305.22607	4247.1
312.95486	4450.7
323.23575	42667.9
331.26224	7946.5
341.24707	20513.5
359.25711	184196.5
360.2597	11484.7
377.2677	28232.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EI
PEPMASS=394.293812
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -0.9854; sirius atomic difference: 1H, 1N, -1O; buddy atomic difference: 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EI
SCANS=2315
ADDUCT=[M+H]+
EXACTMASS=393.286511501182
FORMULA=N/A
SPLASH=splash10-0006-0429000000-0e64c9ed63630f48ea56
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.5775	1150.2
54.07668	1179.8
58.95558	1298.0
61.61937	1206.1
70.06565	1990.0
72.08163	2640.0
81.0702	8358.1
84.08134	1588.5
85.06533	1362.1
86.09624	1866.1
92.66051	6815.9
93.07045	3402.8
95.08575	11696.4
105.06969	8386.8
105.85236	1225.3
107.08615	9479.9
108.08929	1641.5
109.10138	5146.5
119.08607	6152.5
121.10191	9571.2
122.10394	1571.3
123.08102	6938.4
123.11729	1427.3
131.08569	5683.3
133.10141	7722.9
134.10466	2553.9
135.11632	5156.0
137.09506	1638.7
145.10091	5497.4
146.104	1457.7
147.08031	1490.5
147.11584	5862.8
148.11942	3261.7
149.13338	2646.0
151.11156	1810.1
153.08983	1773.9
155.08522	2209.9
157.10127	5349.3
158.10519	1707.9
159.11662	13968.9
160.11903	6392.8
161.09579	1549.8
161.13264	6337.7
162.13634	2670.3
167.1077	4981.6
171.1161	2427.6
173.13185	11564.8
174.13615	2465.2
175.1474	1645.5
177.12717	3096.0
179.1066	3335.6
181.1217	2355.5
185.13348	1758.1
186.13615	1697.1
187.14699	2230.5
188.1514	1890.2
189.12938	1693.4
193.12119	5461.1
194.12538	2074.8
197.13293	2955.8
199.14854	8376.8
200.15184	2412.9
211.14742	6320.2
212.15199	5790.0
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215.14325	1778.2
221.15327	1846.2
226.16835	1606.5
230.16251	4861.2
231.13589	1742.9
233.15195	5425.7
236.17247	2004.2
245.15373	1549.7
247.1683	3088.2
251.17825	2088.5
253.19125	2955.1
254.19916	2439.6
256.21365	2470.8
269.1875	2738.1
270.19562	6063.1
270.22931	2121.1
272.20758	3004.3
279.20584	1732.4
280.21188	9952.5
281.22556	9071.5
284.16919	1601.4
294.2283	5551.5
296.2103	2630.8
297.21884	9799.9
298.22098	16619.2
299.23581	2971.7
304.21118	6607.3
305.22519	7949.4
311.23468	1492.7
312.20554	3014.2
312.24216	9822.2
313.21774	2277.3
314.21918	17255.1
315.23047	1615.8
316.2041	1451.3
316.23495	13339.2
321.21701	2309.6
322.22458	36999.6
323.2359	22687.6
330.24979	9921.6
333.23965	2606.1
334.2457	31522.5
339.23297	5673.0
340.23648	82679.0
341.24533	56858.0
357.24051	5805.6
357.79831	1348.2
358.24817	46661.8
359.25983	6251.4
374.07898	1544.6
376.25626	17353.1
377.28329	1708.3
394.25885	7775.9
394.34796	1888.1
395.19598	1995.2
395.24069	9230.9
395.28543	2181.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EJ
PEPMASS=394.294327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -0.9849; sirius atomic difference: 1H, 1N, -1O; buddy atomic difference: 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EJ
SCANS=2316
ADDUCT=[M+H]+
EXACTMASS=393.287026767441
FORMULA=N/A
SPLASH=splash10-0006-1339000000-83dcc72ca043769d6c6a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.43351	1011.5
58.06591	2293.5
58.29825	1063.8
63.15159	1025.0
67.05475	2183.0
69.0707	1794.7
70.06574	17337.0
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72.08112	13717.8
73.08447	1311.2
79.05455	1732.6
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86.09623	1513.0
87.09201	4848.6
88.07616	2454.5
91.05493	1267.1
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93.07044	8766.3
95.08598	12359.3
97.06491	1500.1
105.06967	5788.1
107.0862	12046.3
109.10137	7843.6
110.10473	1540.3
119.08605	5866.7
121.10178	8031.4
123.08101	1619.5
123.11728	5014.0
129.0695	1544.1
130.47575	1120.1
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131.08568	5333.7
133.065	1628.5
133.10139	8305.3
134.10464	1758.2
135.08055	1359.6
135.1163	8270.7
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150.13675	2020.3
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171.11821	6250.9
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179.10658	7573.4
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193.12117	5349.3
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201.16542	2810.7
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232.13895	2893.7
233.15114	13503.0
233.18907	1464.6
235.14316	1348.5
235.1671	1949.1
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241.19418	1548.5
243.17447	1513.8
244.17737	1528.3
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247.16768	8568.4
251.17822	1869.7
253.19505	2818.2
254.19914	2308.2
259.16782	5031.1
267.17569	1379.7
269.19165	1646.9
271.16699	7562.0
273.18558	2153.0
275.20084	2318.2
279.21024	6538.8
281.11819	1322.6
281.14502	6317.8
281.19421	3036.9
281.22507	31220.1
282.19412	1950.9
285.185	2440.2
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295.24084	2207.5
298.22217	1667.6
299.20139	11295.2
305.22501	13689.3
312.24213	1499.3
322.22449	13755.8
323.23566	38838.1
329.23178	2694.3
339.23294	1601.2
340.23633	22935.1
341.24484	387890.9
342.25229	23667.6
347.23523	1834.1
358.24603	18204.7
359.25992	33972.2
376.26303	13950.4
394.2291	18237.2
394.27365	4986.5
395.16617	2414.9
395.24066	20643.2
395.29285	2650.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EK
PEPMASS=394.294623
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -0.9846; sirius atomic difference: 1H, 1N, -1O; buddy atomic difference: 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EK
SCANS=2317
ADDUCT=[M+H]+
EXACTMASS=393.28732258
FORMULA=N/A
SPLASH=splash10-00di-0697000000-e80f3131093a1a719999
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.07191	702.0
106.07043	69.0
107.08599	1830.0
108.08745	104.0
109.06801	188.0
109.10026	514.0
110.10542	66.0
111.08215	427.0
114.08429	108.0
117.06892	134.0
119.08517	854.0
120.08807	130.0
121.06309	97.0
121.10072	1047.0
122.10491	122.0
123.07945	462.0
123.11829	379.0
129.06686	103.0
131.08501	632.0
133.10072	1258.0
134.10622	105.0
135.11688	706.0
136.11891	87.0
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137.13217	254.0
138.09409	103.0
139.11035	73.0
140.10779	227.0
141.06848	231.0
142.07552	68.0
143.08276	338.0
144.09212	191.0
145.10182	1436.0
146.10272	271.0
147.1169	1141.0
148.12173	105.0
149.02057	81.0
149.0975	476.0
149.13196	425.0
151.10857	119.0
151.15018	77.0
152.1066	160.0
154.09464	144.0
155.08644	332.0
156.14238	86.0
157.10011	1518.0
158.10667	127.0
159.1162	2390.0
160.12016	490.0
161.09357	385.0
161.13208	836.0
162.13335	241.0
163.1116	847.0
163.14777	385.0
165.12303	204.0
166.12402	123.0
167.09218	73.0
169.10092	1036.0
170.11882	71.0
171.07948	120.0
171.11638	2050.0
172.11659	378.0
173.09677	233.0
173.13206	2407.0
174.13853	381.0
175.11218	310.0
175.14774	1401.0
176.11208	87.0
176.14937	261.0
177.12755	551.0
177.162	292.0
178.12502	81.0
179.13899	198.0
180.09419	99.0
180.13725	183.0
181.10158	319.0
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358.27258	2178.0
359.2742	642.0
376.28259	921.0
377.28464	154.0
396.28888	81.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EL
PEPMASS=394.294647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -0.9846; sirius atomic difference: 1H, 1N, -1O; buddy atomic difference: 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EL
SCANS=2318
ADDUCT=[M+H]+
EXACTMASS=393.28734693
FORMULA=N/A
SPLASH=splash10-05gi-0595000000-3e133ae92e6fa7a1696f
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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157.09953	175.0
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164.99352	78.0
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277.09811	120.0
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280.47723	67.0
281.19357	77.0
281.22504	851.0
282.22311	136.0
283.9473	78.0
305.22693	550.0
321.00977	86.0
323.23563	724.0
340.26385	502.0
377.16025	74.0
562.0174	93.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EM
PEPMASS=394.2955
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -0.9837; sirius atomic difference: 1H, 1N, -1O; buddy atomic difference: 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EM
SCANS=2319
ADDUCT=[M+H]+
EXACTMASS=393.28820001364
FORMULA=N/A
SPLASH=splash10-0006-5948000000-63774285bf82858beed3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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73.08426	1011.2
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80.95196	1261.9
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82.07342	1174.3
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85.06467	1158.3
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91.05426	1861.8
93.07005	9216.7
95.04924	5477.4
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97.06487	3795.8
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99.04414	1670.2
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103.5098	1072.6
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109.10142	11263.2
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111.08051	1591.3
112.88266	1124.7
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121.0649	1770.2
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123.08039	2891.9
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125.05996	1119.1
125.09628	1539.3
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127.07536	1271.3
127.49636	1359.9
129.14435	1023.6
131.08582	5388.1
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147.11697	4782.4
148.07588	3266.1
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150.09137	1142.1
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156.1105	1987.6
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159.117	6127.2
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165.12704	1168.5
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171.11714	2568.5
173.09615	1743.7
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174.12122	2071.2
175.11166	2339.9
175.1483	2249.0
177.1273	1471.2
179.10667	1866.2
183.11687	1233.3
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187.11172	1185.9
187.14798	2831.3
193.12233	3577.7
195.11679	1343.8
197.13257	3350.8
199.14842	3380.1
201.16408	1912.8
207.13803	2198.7
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227.14227	1256.9
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233.15355	2573.1
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240.18306	1240.3
243.17456	1299.3
247.16899	2183.7
247.26334	1044.0
249.16441	1547.7
251.18022	2244.2
259.20554	1377.4
261.18478	1766.3
269.1897	1391.7
271.16965	3310.3
273.16049	2791.8
275.20023	1990.2
277.21646	12086.6
278.21976	1532.2
279.21039	1507.4
281.19037	1320.0
281.22662	6198.9
282.22986	1290.8
287.20081	1652.1
289.15399	1865.3
293.21133	2341.4
294.21417	1737.9
295.22733	4048.8
299.20172	2891.6
305.22742	2406.6
321.22153	3661.6
322.22577	1570.9
323.23752	8607.2
324.24045	2582.6
332.18878	1151.9
339.23203	3447.2
340.23587	2426.3
341.24802	66928.8
342.25192	17057.5
350.98163	1111.8
353.1268	1214.6
357.24304	4401.6
358.24609	1432.4
359.18924	3083.5
359.25705	16528.0
360.26028	3326.8
375.25372	4606.5
376.25623	5150.4
377.23285	1290.4
377.28079	3528.0
379.96063	1271.3
391.09506	1217.1
392.74677	1490.8
393.22549	1863.8
395.20328	2399.7
395.24124	21399.9
395.29227	4059.5
396.24261	1684.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EN
PEPMASS=394.295672
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -0.9835; sirius atomic difference: 1H, 1N, -1O; buddy atomic difference: 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EN
SCANS=2320
ADDUCT=[M+H]+
EXACTMASS=393.288372253588
FORMULA=N/A
SPLASH=splash10-054p-5933000000-7fdf94d24db6870d624e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01824	994.7
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61.61588	1170.6
65.46944	931.3
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68.05794	1204.7
69.03388	1641.0
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70.39792	871.0
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72.08113	15454.5
73.06528	973.3
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82.07347	2193.8
83.0493	1686.2
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83.20776	1149.2
84.08097	2212.6
85.06486	5853.2
86.06023	4076.6
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98.37724	947.9
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101.05974	3588.8
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104.88734	1020.3
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110.10457	3099.6
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117.06987	1426.3
119.08551	8799.7
120.08091	2710.0
120.08891	1607.1
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121.1012	11417.7
122.10441	1584.1
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193.12212	2874.8
194.12608	2393.3
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199.14804	5401.6
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212.13705	1407.7
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225.16429	1282.4
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233.15413	1784.8
234.89485	1339.7
237.16168	1709.2
241.19542	3862.8
247.16988	2053.6
259.20602	3746.2
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276.2048	1613.8
277.21646	27199.3
278.21954	7545.6
279.21054	1599.0
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280.23508	1590.7
281.22656	4655.5
288.19568	1719.4
293.11411	1405.5
293.1384	5264.3
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294.21533	2599.4
295.22668	6500.9
299.2739	1299.4
305.22638	2043.9
309.08688	1787.8
311.14972	2009.0
321.22174	1578.7
323.23755	5125.8
324.24347	1278.5
332.18668	1505.3
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341.2149	1571.9
341.24759	33644.2
342.25177	10932.1
359.18814	6576.5
359.22128	1619.1
359.25897	8325.7
359.27332	1204.2
360.26007	1788.6
375.2486	1927.8
377.19641	1786.6
377.23074	4145.4
377.28058	6420.7
393.27628	1868.0
394.22781	2666.7
394.25784	2537.4
395.20563	7004.1
395.2402	19640.8
395.29156	4766.6
396.24469	2738.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EO
PEPMASS=394.295746
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -0.9835; sirius atomic difference: 1H, 1N, -1O; buddy atomic difference: 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EO
SCANS=2321
ADDUCT=[M+H]+
EXACTMASS=393.288445849609
FORMULA=N/A
SPLASH=splash10-059y-4933000000-d50cbc8f666770d41c97
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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51.3248	796.6
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62.03135	1321.2
66.19512	946.6
67.05466	15113.1
67.55009	996.7
67.98499	947.5
68.05807	1667.5
69.03387	2705.1
69.04492	944.5
69.07027	7882.6
69.12115	973.7
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70.06547	5852.1
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71.0495	1939.6
71.08591	3092.8
72.08115	36438.4
73.08459	1093.1
74.48967	1092.2
77.12622	1082.9
79.05444	5927.8
80.05794	1416.6
81.03369	3427.8
81.07014	23341.8
83.04939	3938.2
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84.08112	2576.9
84.08921	1257.2
85.06498	3744.5
86.06018	2691.0
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91.05432	6621.7
91.89156	2209.7
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97.06496	3145.7
97.10133	6067.3
99.0443	1966.2
99.0806	3160.3
100.00871	1159.3
101.0599	1550.1
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107.04932	3072.6
107.08572	16441.5
108.08911	1482.9
109.06496	2277.2
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110.10473	3173.6
111.08062	4382.4
113.06011	1550.6
117.07006	2489.6
119.08585	7950.8
120.08106	4073.5
121.06501	4002.9
121.1013	12549.5
123.04425	6874.4
123.08052	3241.4
123.11679	5585.2
125.05965	2484.8
125.09621	6721.3
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127.05799	1209.9
129.07016	1549.9
130.06534	1613.1
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133.1015	12272.0
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135.11699	10578.4
136.07576	1623.3
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140.11525	4583.9
143.08586	5147.3
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147.11688	8385.2
149.09656	2741.7
149.13278	6844.0
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151.11215	2884.8
151.14868	1357.8
152.10695	1395.3
153.09116	4226.1
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155.08592	1509.4
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156.11026	2731.2
157.10098	5387.7
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159.1172	7814.5
161.09642	3819.1
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162.13628	1580.9
163.11186	3647.7
165.09102	1335.2
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167.10704	1524.4
169.10088	2238.1
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173.09618	3238.5
173.10345	1230.0
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173.13292	5423.2
174.12111	2515.6
174.13618	1794.1
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185.09645	1324.3
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187.14836	2513.6
189.11282	1464.6
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197.09586	1280.7
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199.11176	3037.5
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204.57178	1159.7
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207.13818	2973.8
209.11743	14336.1
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210.12102	2528.6
211.13295	5099.2
211.14792	2468.2
211.48726	1144.8
212.13664	2410.2
213.12746	3343.7
213.16406	7380.7
215.1427	1400.7
218.1179	4250.3
220.13345	2011.5
221.15393	2256.9
225.16434	1535.9
227.14328	1453.9
227.17981	2315.5
229.1591	1191.5
229.19518	1179.8
231.1382	1640.0
232.13385	3445.2
233.1541	1932.8
234.11296	2374.7
235.14482	1306.6
235.16905	1808.2
239.18091	1347.5
241.19551	2310.8
243.17488	5221.3
245.15471	1333.9
247.16977	2599.1
248.09718	1268.3
251.16357	1433.5
251.17935	1267.8
253.15802	1820.9
259.1701	1464.4
259.20621	1596.1
261.18542	1886.1
269.19019	1685.8
271.17014	5830.7
277.21667	17378.1
278.2196	4290.7
279.20978	2177.7
279.23175	5320.4
281.2269	4397.3
288.19604	1730.8
293.21173	5077.5
294.21481	2464.6
295.22751	6379.1
296.23041	1646.3
303.20966	1183.6
305.22687	2013.3
323.23917	6336.6
324.24033	2204.8
339.23206	2371.9
340.23441	1639.5
341.24811	60023.7
341.2644	1240.4
342.25235	13279.5
357.24197	2568.3
359.18869	7721.3
359.22382	2298.2
359.25595	9712.9
360.19363	1865.9
360.26157	4517.8
375.2182	1529.3
376.21619	3403.0
377.28165	9107.3
393.22513	2377.3
394.22699	2625.5
394.25967	2068.3
395.20346	2335.3
395.24081	31515.0
395.29013	8012.3
396.24368	3171.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EP
PEPMASS=394.3
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -0.9792; sirius atomic difference: 1H, 1N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EP
SCANS=2322
ADDUCT=[M+H]+
EXACTMASS=393.2927
FORMULA=N/A
SPLASH=splash10-0a4i-3926000000-8c5e5acec9d51cbda797
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.03419	911.1
57.07057	2241.3
59.09118	956.6
62.71736	945.7
66.31111	1042.7
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69.07029	8911.5
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79.05082	1550.4
79.05521	7103.5
81.07013	33453.2
82.0741	2615.8
83.04994	2646.3
83.08208	1276.1
83.08643	7081.2
84.0814	3909.8
84.22566	948.2
85.06487	13021.9
86.09718	2176.5
91.05514	8070.5
93.06995	15220.5
95.04999	1150.9
95.08561	25400.4
96.08971	2301.8
97.06558	2742.1
97.10236	5876.4
99.04484	1389.6
99.08144	4530.3
101.06071	2198.1
103.03993	1960.1
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106.07457	6209.0
107.04368	1089.4
107.05031	7367.2
107.07868	2458.0
107.08682	16261.6
108.08977	2307.2
109.06568	2207.7
109.10258	15941.7
111.0815	2614.7
113.06092	1299.4
117.07131	6984.7
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120.08237	2048.0
120.09011	4275.0
121.06618	2588.5
121.10139	13891.3
121.70828	1228.4
122.10593	4744.4
122.29303	1242.9
123.08187	2449.2
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124.07674	3425.8
124.12152	1350.3
125.08921	1170.8
125.09797	5982.5
126.02341	4302.5
129.07144	5282.0
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133.10161	15831.8
134.10634	7245.7
135.08189	1904.0
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135.11708	10127.5
136.1219	1946.7
137.09744	3681.9
137.13443	1456.6
141.07149	1426.5
143.08759	7553.7
145.10164	16735.8
146.10664	6319.6
147.08192	2151.6
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148.12245	4999.7
149.02489	1442.2
149.0874	1352.0
149.09824	5724.7
149.12389	1258.0
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150.02835	1991.4
150.13742	3727.1
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153.09215	1261.4
155.01251	4550.8
155.08777	5094.7
157.10132	18887.3
158.10616	2145.6
159.08206	1538.9
159.11708	29516.0
160.12244	16930.2
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161.12372	3549.3
161.13486	12523.5
162.13802	6577.7
163.11392	4436.0
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164.1748	1065.2
165.09276	2661.5
167.10884	1729.6
168.13985	1942.2
169.10335	4429.2
171.10612	2001.2
171.117	10016.2
173.09917	1579.6
173.13298	10248.7
174.13768	5208.2
175.11414	5266.8
175.15108	2170.4
177.13005	5130.7
181.12415	2555.1
183.10451	1094.0
183.11949	6437.6
185.13548	7231.9
186.13799	3842.6
187.11426	2528.8
187.15082	7139.5
189.13031	2279.3
189.16646	2710.4
191.14517	2691.0
193.12509	2136.4
195.11946	1750.5
196.14435	1966.2
197.13608	6377.3
198.13976	1577.9
199.11501	1951.6
199.14931	8794.8
200.15538	6214.4
201.16663	5442.2
203.14499	1814.5
205.16121	2424.2
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209.13448	1791.5
211.15117	7358.4
213.12914	1293.6
213.16743	7025.3
214.17033	4603.5
215.14581	2025.8
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221.15654	1485.9
225.13126	1530.8
225.16672	5119.1
227.14519	1755.7
227.1824	1376.8
228.18591	2003.7
229.12361	1734.7
229.16136	4019.8
239.18303	2239.5
241.19832	2451.3
247.17245	1324.0
251.18077	1337.1
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254.14137	1803.7
255.17883	1936.1
255.21172	1624.1
267.17856	2281.8
269.19421	2365.6
270.11917	1593.1
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279.23679	2296.8
281.22638	2312.3
283.17203	1835.2
283.20941	1543.9
285.18817	1919.3
289.15787	1428.3
299.20389	2352.4
299.23541	1580.5
301.21722	1820.3
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311.2674	2033.5
313.22037	4794.0
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315.23508	1656.2
318.15958	13170.1
321.25308	4748.0
323.23627	22940.3
324.24588	6789.6
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337.25476	1496.6
338.26114	1705.7
339.26065	12140.1
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341.24808	25656.8
342.25046	10036.7
348.17563	2687.7
355.263	9189.2
356.27203	4934.9
357.27036	68722.6
358.27325	15776.7
359.26501	18288.2
360.26935	4916.4
375.2807	42155.9
376.28464	10982.5
377.29141	4938.3
378.18439	8742.5
393.29654	6370.7
394.18433	5103.9
394.30179	2334.7
394.35245	2044.8
395.19464	9224.9
395.29449	32664.9
396.23093	1931.5
396.29697	8865.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EQ
PEPMASS=395.278735
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -0.0005; sirius atomic difference: 4C, -3O; buddy atomic difference: ); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EQ
SCANS=2323
ADDUCT=[M+H]+
EXACTMASS=394.271434786994
FORMULA=N/A
SPLASH=splash10-0006-0559000000-0e6abeff6d0fc4f84c1c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.06966	34213.4
82.87962	3451.6
83.08514	11988.1
87.09122	11032.6
91.05382	10112.3
93.06946	32954.1
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105.06935	45403.1
105.07587	2647.3
107.08499	48434.4
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111.07964	3064.5
117.06915	10252.0
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121.10059	29655.9
123.07926	3264.9
123.1163	12596.5
127.07505	3057.6
131.08504	19720.7
133.10066	41119.1
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140.26755	2987.1
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147.07925	4555.6
147.11588	49958.4
149.1317	11046.9
151.11075	3464.3
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157.10091	25061.4
159.11606	90216.8
161.09514	3173.3
161.13179	59232.2
163.11034	4013.8
163.14755	7724.5
167.10573	8506.1
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171.11591	104523.6
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187.14719	29153.2
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189.1624	10616.5
191.02846	3172.4
191.10585	7591.1
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195.11565	22515.9
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199.12874	3852.8
199.14713	72022.5
201.12634	8753.1
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223.14714	7978.6
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241.15739	20730.4
241.19319	8769.8
245.15204	33112.4
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249.16193	8568.5
251.17778	4736.3
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255.17363	3525.4
257.15131	4317.6
259.16779	37533.6
263.17719	5448.1
265.19305	3508.8
267.17188	6601.4
271.16901	3734.5
273.18338	10327.3
277.19604	3917.1
279.20917	62720.8
281.19028	7859.8
281.22482	141868.0
285.18347	10810.0
287.1983	6248.5
290.96851	2918.8
295.20993	4427.9
295.24023	14940.1
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305.22455	73649.1
323.23532	184582.9
330.24182	7455.0
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359.25671	143780.2
360.2518	5146.4
377.27762	25120.2
395.23785	25726.5
395.28931	15124.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ER
PEPMASS=395.285501
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 0.0063; sirius atomic difference: 4C, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ER
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ER
SCANS=2324
ADDUCT=[M+H]+
EXACTMASS=394.278200669542
FORMULA=N/A
SPLASH=splash10-0006-1549000000-559b9a5c227f359368dd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.08492	36590.3
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111.08028	4971.7
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121.10052	33265.2
123.07943	3675.2
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131.08495	15850.6
133.10056	29761.3
135.07924	6164.5
135.11586	18712.3
137.09502	3123.5
143.08495	10867.3
144.56549	2802.5
145.10052	28486.1
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147.11591	40639.2
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149.13161	11248.7
151.07492	6851.7
153.09045	9228.0
157.10039	20740.5
159.11603	66518.5
161.09509	5798.4
161.13148	39853.9
163.07431	8143.1
163.11116	5074.9
163.14714	7874.7
167.10559	5201.7
169.10034	18345.5
171.11595	70703.9
172.80823	2852.0
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175.07469	5683.9
175.11086	8832.4
175.14711	12590.1
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180.10114	4673.7
181.12097	4205.5
183.11536	6711.6
184.71693	2731.0
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187.14734	23235.0
189.08995	3563.6
189.1259	6437.3
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191.10625	4776.9
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195.11586	11387.4
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199.14696	47282.8
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215.14233	13006.3
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219.13716	5036.7
221.15233	4158.0
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227.14198	9694.6
227.17804	20420.7
229.1575	6055.3
231.13699	58470.5
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237.16284	5085.7
239.17863	6320.5
241.15775	8097.1
241.19458	7914.9
245.15286	23800.1
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247.16788	24090.8
247.20465	3657.8
249.16356	5185.6
251.17596	3363.0
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255.17308	10609.5
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263.17725	3595.0
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273.18326	20243.4
279.20932	41647.8
281.19354	4139.8
281.22491	101541.8
285.18155	3746.9
295.24069	9082.7
299.19901	8673.9
305.22504	50856.2
323.2352	118216.6
330.2413	31400.0
333.23804	11636.9
341.24594	832303.3
348.25287	6221.2
359.25891	128176.2
360.25201	13059.4
377.27771	104317.2
378.2616	5842.1
395.23792	60510.2
395.28879	77419.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ES
PEPMASS=395.278422
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -0.0008); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ES
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ES
SCANS=2325
ADDUCT=[M+H]+
EXACTMASS=394.271121630564
FORMULA=N/A
SPLASH=splash10-052b-2912000000-a20eb43378b7127336d5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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395.2793	87564.4
395.37057	98216.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ET
PEPMASS=395.278931
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass -0.0003; buddy atomic difference: ); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ET
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ET
SCANS=2326
ADDUCT=[M+H]+
EXACTMASS=394.271630664063
FORMULA=N/A
SPLASH=splash10-03fv-2639000000-ffdcb7a86c4cd2fb752e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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329.69168	2664.9
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346.97269	672.0
355.07947	3064.8
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360.02823	2536.6
360.17209	6218.4
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360.26096	6370.7
361.02682	2861.1
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367.76343	1087.2
368.26416	894.2
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377.14853	805.1
377.26984	11407.1
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377.77332	1181.1
378.16147	4526.4
378.19022	1182.1
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385.77426	24675.6
386.23325	2246.3
386.27557	9671.7
386.73529	2076.2
386.77725	2478.9
394.77841	3480.3
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395.20001	13598.4
395.22107	5248.0
395.24002	19990.2
395.2764	32164.7
395.3078	6134.9
395.33365	4270.9
395.75464	685.1
396.13318	15469.4
396.17218	12258.4
396.20123	14338.2
396.24057	2412.9
396.27695	759.6
401.27853	787.0
413.27951	2969.4
419.29019	2425.5
431.29126	717.0
446.29922	642.7
450.603	629.1
526.36523	2421.6
544.37665	1268.5
639.44623	4920.0
655.02112	640.9
657.45789	1332.8
684.62915	675.9
707.49554	744.4
END IONS

BEGIN IONS
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172.08858	1119.4
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175.07571	2794.9
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178.08659	1278.8
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187.14824	2600.8
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199.11156	1499.8
199.14844	3314.7
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243.17473	1707.5
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263.08133	4365.9
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277.21671	7744.3
278.22015	6139.7
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281.0932	1482.3
281.11612	2100.4
281.22684	4204.5
282.23038	1415.8
288.1962	1464.7
295.22668	3614.6
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299.12741	1684.8
305.22638	2279.8
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323.23767	2558.3
341.24768	34622.1
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343.2514	1400.9
344.25937	1533.2
353.26804	1754.1
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359.26999	7549.7
359.29205	1874.6
360.25745	2495.3
361.07477	2388.0
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361.28549	6194.1
377.28076	10830.4
379.08469	1747.7
379.16895	3104.2
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395.24103	7668.1
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396.23999	6046.0
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396.29459	2374.9
397.18536	2730.2
397.21869	2333.4
397.25784	7986.9
397.30585	6621.1
408.68054	1577.8
END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EV
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297.22116	31078.5
299.19949	36490.4
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313.21527	51810.1
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339.23096	37384.1
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351.26965	34280.4
359.27271	144433.4
363.13223	16060.3
367.29886	18234.5
377.17023	18037.1
377.28339	987553.9
395.15848	117087.4
395.29416	3993166.8
395.37619	32708.4
END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000003EW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EW
SCANS=2329
ADDUCT=[M+H]+
EXACTMASS=396.3007131
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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355.25717	69.0
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362.29211	719.0
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398.20105	73.0
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400.298	180.0
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419.07278	66.0
1604.302	66.0
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1660.7627	67.0
1870.18726	67.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EX
PEPMASS=397.308375
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 2.0292; sirius atomic difference: 4C, 2H, -3O; buddy atomic difference: 4C, 2H, -3O); spectral match to CCMSLIB00000855696, NCGC00386027-01_C27H42O3_Spirost-5-en-3-ol, (3beta,25R)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EX
SCANS=2330
ADDUCT=[M+H]+
EXACTMASS=396.301075185314
FORMULA=N/A
SPLASH=splash10-054k-2933000000-132c2d4b3aa258b70f5c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0546	2290.4
57.07026	2866.1
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85.06493	2913.4
91.05424	2667.1
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105.06989	11490.5
107.08547	31167.7
107.20906	1854.6
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111.11668	2917.7
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121.10101	26502.5
123.08044	4432.6
123.11689	13958.6
125.09645	4382.7
127.11166	23679.6
131.08549	12998.8
133.10107	27953.2
135.11659	19565.8
137.09567	2695.6
137.99358	2173.5
139.11172	2504.5
143.08569	10349.2
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145.10117	21003.2
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149.13225	20890.0
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151.14816	2996.7
155.08557	3515.2
157.10074	17756.5
159.11684	37750.4
161.13268	18172.7
163.1116	2595.2
163.14824	10854.4
165.1274	3098.1
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171.11702	17284.2
173.09525	2009.1
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175.11133	8566.2
175.14757	30174.9
177.12727	9281.0
183.11676	8941.1
185.13254	13911.5
187.14836	17151.8
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195.11797	2848.8
197.13185	13986.6
199.14774	30434.1
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203.14198	2892.4
203.1795	8346.9
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211.14813	21129.5
213.1636	19248.2
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217.15831	3396.9
223.14735	4554.7
225.16389	14640.8
227.14432	2456.9
227.17896	8143.8
229.1577	2507.0
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234.72296	1956.1
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237.16553	2857.5
239.17967	9861.8
241.19365	7827.7
243.17403	7624.0
249.164	4534.5
251.17934	10498.2
253.19576	16107.2
254.2014	3316.0
255.21054	9397.3
265.19479	4310.3
267.20978	11089.8
269.19019	4113.6
269.22488	3125.4
271.20523	13266.2
279.21036	3038.2
281.22678	4888.8
287.2005	4731.2
293.22626	11343.8
299.2359	3793.5
305.22464	2812.7
311.23676	4023.2
315.23212	2746.1
319.24466	2582.4
321.25668	2536.0
323.23553	10099.7
333.10126	2353.2
341.24625	3174.1
361.28809	18072.9
369.52405	3109.7
379.29892	82646.0
397.26184	4126.0
397.30902	95797.7
398.19534	9789.8
424.15778	2154.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EY
PEPMASS=397.310284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 2.0311; sirius atomic difference: 4C, 2H, -3O; buddy atomic difference: 4C, 2H, -3O); spectral match to CCMSLIB00000855696, NCGC00386027-01_C27H42O3_Spirost-5-en-3-ol, (3beta,25R)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EY
SCANS=2331
ADDUCT=[M+H]+
EXACTMASS=396.302983749149
FORMULA=N/A
SPLASH=splash10-0002-3957000000-5ff2239ed51de7c9210f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03937	1629.1
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59.0501	1274.0
59.26847	855.1
67.05496	33766.1
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69.03437	1066.7
69.07059	58486.7
70.06565	926.8
70.07394	1659.5
71.04983	3858.7
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72.08156	4295.5
74.02431	2191.4
77.03925	1059.0
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81.07051	150387.0
82.07387	9247.3
83.04975	4118.7
83.08611	26276.2
84.08134	1340.3
84.08929	1050.0
85.06543	19182.4
85.10207	1369.2
86.09705	795.5
88.03991	6252.2
91.05459	14577.7
91.05927	940.6
92.88233	948.9
93.07041	47459.9
94.07346	1993.5
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96.08926	7365.1
97.06531	8493.3
97.10165	42175.9
98.10531	1630.2
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101.06034	1023.1
102.05376	919.8
105.07027	46898.9
105.09505	989.3
106.07362	4225.7
107.04951	2169.6
107.08597	101112.3
108.08913	8486.4
109.06524	15030.6
109.10159	188291.8
110.105	13465.4
111.08072	7406.9
111.11709	12472.6
112.11224	758.1
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116.03465	1925.9
117.07002	8060.0
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120.08179	971.9
120.0894	6065.6
121.06518	11428.8
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123.08086	21985.0
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124.12041	4126.9
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127.11218	9478.9
129.07007	5061.6
131.0858	31001.0
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133.10139	56395.2
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134.10495	5278.2
135.08073	6616.2
135.11703	45702.0
136.1209	6515.8
137.0965	6555.3
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139.11194	8440.3
141.07002	1887.8
141.24187	903.0
143.08572	23768.7
143.1067	5225.0
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145.10138	91116.5
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147.08058	2202.6
147.11702	81225.5
148.12074	7983.1
149.09633	18154.1
149.13263	38147.3
150.13629	4719.1
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155.08571	7428.4
157.10146	40976.9
157.12195	1553.9
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159.11705	92759.5
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165.12764	17010.9
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187.11224	3703.4
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198.13583	5539.3
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221.1541	3802.9
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224.15186	1421.2
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227.17957	47244.7
228.1823	6813.3
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229.1938	11153.3
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230.19855	1670.6
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233.1541	4871.5
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237.18448	1055.2
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241.1953	40160.0
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380.3035	51314.4
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396.30106	31019.6
397.31094	630064.2
398.31406	169186.2
398.4122	9798.2
421.46216	913.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003EZ
PEPMASS=397.310361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 2.0312; buddy atomic difference: 4C, 2H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003EZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003EZ
SCANS=2332
ADDUCT=[M+H]+
EXACTMASS=396.303061392579
FORMULA=N/A
SPLASH=splash10-052b-3944000000-a6f0fcdaf2a3aa552a8a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05465	5076.4
55.97351	1068.1
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67.05457	7710.2
68.88367	1338.9
69.03379	2709.3
69.07019	6967.6
70.06541	1309.8
71.04932	3211.5
71.08571	1515.3
79.05424	7138.7
81.06999	16992.7
83.08566	4976.7
84.08073	2149.0
85.02831	1752.6
85.06476	4271.7
87.04395	2247.6
91.0544	7259.5
93.06987	15153.2
95.04921	1980.1
95.08543	15682.2
97.06455	5833.0
97.10122	8070.4
99.08032	1427.2
103.29675	1228.0
105.06976	12002.4
107.08542	17760.1
109.06451	2381.6
109.10112	23045.3
111.08032	2204.9
115.07528	2216.1
117.06965	2887.5
119.08533	10802.1
121.06453	1516.2
121.10103	10701.3
123.08013	2440.1
123.11654	4387.6
125.09592	11238.7
127.11161	6697.0
129.06985	2632.0
131.08537	6849.0
133.10104	11495.8
135.0809	1561.2
135.11682	8474.5
139.07463	1548.7
143.08553	6690.6
143.10648	12943.5
145.10104	16396.9
147.1169	11284.9
149.13286	2969.8
151.11104	1761.2
155.08556	3119.2
157.10139	10076.9
159.11678	17605.2
161.09624	1841.0
161.13242	9505.9
163.11142	1672.7
163.14766	2887.3
165.12674	2771.8
169.10069	4912.2
171.11641	10826.7
173.13243	10016.6
175.11272	1900.5
175.14771	4122.6
177.1282	1418.6
183.11649	5609.4
185.132	12441.1
187.1483	6953.3
187.3204	1531.0
189.16354	2822.6
193.12489	1240.9
195.11655	3319.3
197.13268	7379.1
199.14809	10900.5
201.16331	9545.8
203.14243	1647.5
209.13263	3969.5
211.14832	7726.2
213.16368	18744.1
215.1445	1553.2
215.17918	5526.4
217.15787	2160.3
223.14938	2867.7
225.16284	4828.4
227.17943	9053.6
227.31622	1481.6
229.19431	1868.6
237.16341	2986.0
239.17943	5424.0
241.1947	6188.1
249.16295	1451.3
251.17934	10178.2
253.1949	13051.5
255.20975	3463.2
263.17783	1638.2
265.19531	2443.3
267.20969	3311.9
269.19052	3885.3
271.20502	3086.3
277.19342	2010.1
279.21014	5631.9
281.22546	7549.6
283.2081	1483.0
283.23987	2426.8
291.21039	2894.9
293.22641	10976.4
295.24133	12883.7
297.22028	2020.2
302.04141	1611.7
305.22632	4428.3
307.24097	3104.0
309.44531	1506.6
311.23703	5314.8
317.06485	9516.3
319.24414	1815.8
321.258	4551.8
323.23621	3045.1
339.26852	1893.1
361.29037	11591.6
379.19052	2558.7
379.29938	31577.3
397.19647	11554.6
397.25412	6413.2
397.30991	82703.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003F0
PEPMASS=397.310462
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 2.0313; sirius atomic difference: 4C, 2H, -3O; buddy atomic difference: 4C, 2H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003F0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003F0
SCANS=2333
ADDUCT=[M+H]+
EXACTMASS=396.303161962592
FORMULA=N/A
SPLASH=splash10-0002-2934000000-e90fefe9b152c370ad23
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.04953	1321.9
79.0545	5758.9
81.0449	2118.7
81.07022	15074.3
83.08591	5528.4
91.05452	5196.2
91.14711	1326.9
93.07025	8648.8
95.08579	17263.9
97.06551	1703.0
97.10152	1483.3
101.05965	1833.0
105.07006	8536.3
107.0858	12113.1
109.06491	3296.9
109.10143	21231.6
117.06989	4182.6
118.06532	3479.9
119.08559	10432.4
121.06336	1803.4
121.10143	11073.8
123.04208	5404.1
123.08056	3039.7
123.11687	2557.8
125.05981	1656.7
131.08562	8684.7
133.10155	8134.8
135.11705	5126.1
137.05803	3448.0
143.08562	9315.5
145.10156	11098.1
147.0818	1549.3
147.11722	7855.7
149.13298	2350.1
155.08574	4255.2
157.10133	12124.5
159.0802	1573.1
159.11719	11433.0
161.09604	2321.8
161.13268	5362.2
163.11183	2805.2
163.14847	3211.5
169.10176	11895.8
171.11711	9680.2
173.13272	4672.3
175.1118	2461.9
175.14874	3386.2
177.1636	1691.3
179.0687	1716.3
181.10129	2760.5
183.11737	6724.5
185.13266	6136.4
187.14873	5441.2
189.12839	2434.3
190.08662	6842.6
193.08385	4557.8
195.11754	5050.7
197.13278	10587.3
199.14854	4223.2
201.12807	1771.2
201.16478	7596.6
203.10539	1477.6
207.10071	4152.7
209.07884	4830.5
209.13297	5194.9
211.14838	8259.6
213.16393	3276.9
215.18074	1527.1
217.12297	1610.4
221.11574	2069.1
223.1485	3131.3
225.16423	4822.5
227.17967	3093.2
229.15891	1686.8
235.17076	1533.4
237.10786	1490.3
239.1797	3354.3
251.17982	7362.4
253.19519	9772.6
265.19614	3065.4
267.11969	2585.3
269.19083	5440.2
271.20642	2484.0
279.21152	7904.2
281.22702	2486.5
285.22177	2152.4
287.20239	3206.5
293.22781	1865.1
297.22049	6041.4
305.22827	1488.5
315.09189	1660.3
323.23337	1670.1
351.17017	9283.5
361.28976	12053.5
379.30005	33723.5
397.17325	10496.1
397.25824	13824.3
397.311	62736.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003F1
PEPMASS=397.311174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 2.032; sirius atomic difference: 4C, 2H, -3O; buddy atomic difference: 4C, 2H, -3O); spectral match to CCMSLIB00000855696, NCGC00386027-01_C27H42O3_Spirost-5-en-3-ol, (3beta,25R)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003F1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003F1
SCANS=2334
ADDUCT=[M+H]+
EXACTMASS=396.303873746345
FORMULA=N/A
SPLASH=splash10-052b-3932000000-2801c7558b1fba0e2124
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.42005	1356.5
71.04985	1616.5
71.08597	5266.9
72.31928	1430.7
73.06523	5707.5
77.68924	1603.6
79.05457	14323.4
81.07025	85537.0
83.04942	1844.2
83.08598	9064.1
85.06497	7017.1
85.10159	2698.5
88.94685	1865.2
89.05996	1578.7
91.05444	9877.3
93.07015	28749.9
95.04922	5213.7
95.08581	34630.5
97.06503	13458.1
97.10152	5550.1
99.08067	39427.4
105.06357	2437.7
105.0702	37197.7
107.04848	1508.1
107.07878	2749.6
107.08577	41218.3
109.06502	8944.7
109.10146	35970.3
111.08047	2685.9
111.11685	5012.6
113.0964	3482.0
114.09061	1370.4
115.07619	7598.4
117.07014	6204.6
118.97066	1578.9
119.08585	34358.0
121.06506	9336.0
121.10148	36202.7
123.04154	1815.0
123.08049	4890.1
123.1171	11845.4
124.10629	1633.4
125.09645	18147.9
127.1117	5976.9
129.07034	5070.6
131.08568	23066.1
133.06212	1563.4
133.10147	23762.7
135.08035	2059.3
135.11703	20912.2
137.09634	2718.8
137.13275	4803.6
139.11203	5300.9
143.08597	21428.3
145.1015	28942.9
147.11713	29047.4
149.09683	2485.6
149.13274	12721.8
151.07603	1673.3
151.11212	2288.3
151.67773	1607.6
155.08588	7812.5
156.09373	1610.6
157.10164	25050.6
159.11729	34374.6
161.09587	3469.9
161.13281	29790.9
163.11191	8766.6
163.14851	5551.0
165.09204	1819.9
165.1281	3617.4
169.10121	11518.9
171.11728	15625.7
173.13295	16312.1
175.11266	4608.4
175.14845	10743.3
177.12784	3500.4
177.16391	3401.5
179.14417	3150.5
181.10182	3001.4
181.12274	15799.6
183.11739	13305.5
185.13258	12262.1
186.14032	2023.7
187.14853	11782.6
189.12773	2646.0
189.16429	6118.3
193.16	1760.2
195.11678	3803.0
197.13307	15565.1
198.1411	1894.0
199.14873	14249.6
201.16458	8478.2
203.14268	2656.4
203.1796	3961.5
209.07816	4327.3
209.13332	4226.8
211.14867	14045.9
212.15665	2447.6
213.16472	10206.0
215.14407	2300.7
215.18005	28770.4
217.15968	4469.9
217.19473	2803.2
219.17529	3984.5
221.13335	1565.9
223.1496	3618.2
225.07202	1972.0
225.16444	7576.7
227.18042	5112.1
229.1953	5144.8
231.17424	4610.1
237.16478	3338.2
239.1806	2940.2
241.19559	3206.0
243.17377	2891.8
243.21225	1961.7
245.19096	1994.6
249.16565	2017.5
251.18214	7414.9
253.19583	87774.2
255.21268	8156.9
257.18872	2070.7
261.18625	5955.6
265.19638	2546.9
269.19064	7871.0
271.20654	29854.9
273.18546	2645.0
279.21075	2324.8
281.2276	5590.0
283.21075	2303.7
283.2428	19785.4
297.2222	3557.2
299.23752	4337.6
305.22763	3541.4
323.23648	3041.0
338.185	2901.8
350.34308	3362.3
351.34619	4389.6
361.28708	2476.5
379.29956	40115.8
397.18256	5104.8
397.31079	149063.2
397.38715	7882.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003F2
PEPMASS=403.245208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 7.966; sirius atomic difference: 1C, -4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003F2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003F2
SCANS=2335
ADDUCT=[M+H]+
EXACTMASS=402.23790814
FORMULA=N/A
SPLASH=splash10-0zg0-0779200000-284aab9d274ca21ef974
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03765	29.0
82.07449	28.0
87.04382	23.0
93.06826	46.0
95.0489	27.0
96.0873	26.0
97.02657	22.0
97.10045	13.0
99.07952	26.0
105.0705	84.0
105.77764	21.0
109.0997	56.0
113.05708	32.0
113.10846	19.0
114.10029	18.0
116.06488	26.0
117.06957	75.0
118.08588	27.0
119.08813	97.0
120.06503	24.0
120.09801	25.0
121.06865	19.0
121.103	72.0
123.08186	60.0
124.40701	30.0
125.0584	33.0
127.10033	31.0
128.06566	42.0
129.07068	119.0
130.07315	36.0
131.08485	57.0
132.09035	25.0
133.10129	228.0
135.08183	23.0
135.1218	47.0
136.12358	22.0
137.09653	59.0
139.49698	34.0
141.06888	59.0
141.90147	19.0
142.07707	28.0
143.08723	41.0
144.09007	53.0
145.03189	18.0
145.06012	34.0
145.10201	173.0
146.1145	27.0
147.08	21.0
147.09839	51.0
147.11998	145.0
148.08615	24.0
149.09538	55.0
149.13437	26.0
150.95164	25.0
152.11482	22.0
153.09898	53.0
153.13057	20.0
155.11879	21.0
156.07971	24.0
157.04814	21.0
157.10411	162.0
158.10356	23.0
159.08867	33.0
159.11743	250.0
161.09834	80.0
161.13564	62.0
163.1145	35.0
164.07939	27.0
165.06009	19.0
165.08926	39.0
165.13515	23.0
166.07289	14.0
167.08655	76.0
167.10533	64.0
168.10414	43.0
169.10335	99.0
170.10861	28.0
171.07797	17.0
171.11763	97.0
173.07773	26.0
173.09387	16.0
173.13199	67.0
174.07057	23.0
174.11032	22.0
174.13397	30.0
175.11314	59.0
175.15031	79.0
176.07304	18.0
176.12097	37.0
177.13185	53.0
177.16208	56.0
178.07562	15.0
179.10655	111.0
179.14464	17.0
181.1012	57.0
181.12825	32.0
183.1214	106.0
184.12112	16.0
185.13658	74.0
187.1483	55.0
187.17851	25.0
188.03413	24.0
188.0688	32.0
189.10469	25.0
189.12874	20.0
189.17007	20.0
190.05603	19.0
191.11148	69.0
193.10258	30.0
193.13568	25.0
194.11082	22.0
195.12115	51.0
196.11923	22.0
197.10896	14.0
197.1337	140.0
199.11128	37.0
199.15088	49.0
200.07521	21.0
200.10516	19.0
200.16336	30.0
201.10965	31.0
201.13631	40.0
201.16649	141.0
203.10809	45.0
203.14655	29.0
203.88237	11.0
204.1451	22.0
205.07402	27.0
207.11601	34.0
207.14368	16.0
207.17502	19.0
208.11923	32.0
209.13165	132.0
209.15527	25.0
210.35362	17.0
211.11099	17.0
211.15079	136.0
212.15752	22.0
213.12885	31.0
213.16869	60.0
215.14568	20.0
217.09085	26.0
217.13194	34.0
217.15981	65.0
218.10861	24.0
219.12082	36.0
219.14461	57.0
220.14923	19.0
221.1454	26.0
222.13905	11.0
223.14917	77.0
224.12851	20.0
225.03876	25.0
225.12383	41.0
225.16008	47.0
225.59779	36.0
227.10252	20.0
227.14801	68.0
228.14696	17.0
229.1254	19.0
229.1628	52.0
229.1958	24.0
230.12593	18.0
230.14958	47.0
230.74966	25.0
231.15305	29.0
231.51407	39.0
233.1535	32.0
234.12436	22.0
234.15627	41.0
235.1525	69.0
236.13133	38.0
237.12126	16.0
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241.10872	22.0
241.16124	44.0
242.1545	31.0
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245.10634	16.0
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246.14731	22.0
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248.17197	34.0
249.15573	44.0
249.18996	17.0
251.1781	48.0
251.20084	22.0
252.00804	22.0
252.20029	41.0
253.11081	18.0
253.15982	61.0
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254.12581	17.0
254.19714	28.0
255.15898	73.0
255.21223	34.0
255.2672	27.0
256.13263	21.0
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311.23911	66.0
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317.16458	29.0
317.20392	22.0
318.78763	22.0
321.16965	38.0
321.24286	52.0
323.23489	72.0
325.25107	87.0
327.23032	41.0
327.26508	72.0
329.12042	31.0
329.16339	24.0
329.25119	39.0
330.04944	27.0
330.21051	19.0
331.21722	46.0
333.22626	71.0
335.19409	39.0
335.23749	86.0
335.93915	49.0
338.1925	17.0
339.20966	35.0
340.19485	19.0
340.24594	11.0
341.17493	32.0
341.24783	42.0
343.25406	37.0
345.14246	19.0
345.24301	24.0
346.21155	46.0
346.25751	15.0
347.23264	23.0
347.63333	23.0
349.21167	56.0
350.22095	45.0
351.17352	16.0
351.2348	207.0
351.74789	13.0
352.2403	51.0
352.47849	17.0
353.19467	12.0
353.24817	804.0
354.24341	44.0
354.31955	14.0
356.22018	14.0
357.25662	12.0
358.27353	30.0
359.13623	22.0
359.24554	38.0
361.26703	15.0
361.50787	24.0
362.17624	16.0
365.22662	16.0
365.2724	16.0
366.19031	52.0
367.2081	41.0
368.22021	17.0
368.88461	14.0
369.19547	52.0
369.24179	384.0
370.21091	29.0
370.24802	73.0
370.27829	21.0
371.26013	500.0
373.74872	18.0
377.24652	25.0
381.17609	22.0
383.19525	20.0
383.24725	31.0
383.69257	29.0
384.2226	111.0
385.17828	25.0
385.23621	62.0
386.24789	20.0
387.25311	305.0
387.39325	25.0
388.26569	135.0
389.19742	19.0
389.26993	476.0
389.56842	11.0
390.25458	16.0
392.67776	19.0
396.12662	27.0
399.72586	43.0
400.52542	14.0
401.15747	34.0
401.19864	22.0
401.22931	74.0
401.27084	27.0
401.52444	13.0
402.2049	58.0
402.2312	39.0
402.27826	36.0
402.49472	12.0
402.68692	24.0
403.09662	19.0
403.2468	144.0
403.28357	44.0
404.05212	18.0
404.19409	78.0
404.22488	60.0
404.25781	80.0
404.72293	29.0
405.18732	32.0
405.26187	355.0
406.20486	29.0
406.27563	131.0
407.28281	300.0
409.38736	21.0
410.58347	25.0
420.20169	18.0
436.27505	27.0
437.22662	15.0
438.68744	22.0
452.21442	20.0
478.74484	37.0
506.92453	31.0
507.30142	23.0
529.31122	12.0
535.28766	26.0
541.19617	30.0
575.4046	20.0
584.30438	12.0
584.3465	12.0
587.42474	26.0
648.40143	23.0
657.30035	23.0
660.28247	16.0
666.27173	13.0
1324.39417	46.0
1494.82654	23.0
1601.94812	37.0
1630.73792	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003F3
PEPMASS=403.24724
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 7.968; sirius atomic difference: 1C, -4H; buddy atomic difference: 1C, -4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003F3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003F3
SCANS=2336
ADDUCT=[M+H]+
EXACTMASS=402.239939620162
FORMULA=N/A
SPLASH=splash10-0a4i-4921100000-1fa518a848c0cdb89ecb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03939	6869.6
55.01869	2729.3
55.05509	40681.9
57.07066	13672.0
61.42822	2525.5
65.03962	5284.0
67.05501	55783.4
67.05852	5027.6
69.03426	10254.9
69.07061	44126.6
70.0659	10020.1
71.04998	5157.2
71.07218	7361.0
71.08637	4585.7
72.08149	5498.6
74.06076	2840.5
78.8344	2677.3
79.05492	43013.6
81.03412	9046.7
81.07055	91193.5
81.07518	6308.7
83.04984	11531.3
83.0862	17535.1
84.04494	5506.8
84.0815	15961.6
85.06546	10761.4
86.09697	9290.8
91.05479	39860.5
93.07044	81941.0
95.04951	9579.6
95.08604	132376.9
97.06524	15290.2
97.10161	11653.6
99.04468	6108.9
99.081	5852.5
100.2353	2674.8
101.06044	7794.8
105.07037	106836.4
106.07372	14414.9
107.04954	8989.1
107.08596	83218.0
109.06523	9607.2
109.09443	6061.2
109.1016	85052.1
111.08101	5251.1
111.11739	4941.7
113.06017	2856.4
115.05457	2979.2
117.07021	13991.9
119.08588	79281.3
121.06513	18049.3
121.10152	74194.4
121.10966	4762.8
123.04436	9571.2
123.0806	12143.3
123.11699	23435.2
125.09627	4911.2
128.06261	3557.7
129.07024	17856.4
129.07895	3787.2
130.07857	2626.5
131.08583	35796.5
132.08379	4230.3
132.49525	2619.0
133.10135	72921.2
135.08092	10926.8
135.11703	52052.6
137.04559	3834.8
137.06062	3845.7
137.09621	6543.7
137.13292	8034.1
141.06987	5754.3
142.07805	5917.4
143.08582	33394.0
145.06564	5492.5
145.10133	75969.5
145.11272	4011.0
147.08057	6588.9
147.11697	47449.3
149.06026	3227.9
149.09671	9794.3
149.13292	25519.3
151.11177	4702.6
151.14922	3245.8
155.08553	14163.7
156.09326	4677.0
157.10136	47119.7
159.08008	6119.5
159.117	71156.1
161.09636	8976.1
161.13261	33172.1
163.0757	7915.9
163.11223	6642.5
163.1492	15467.8
165.0905	5260.7
168.09267	3727.7
169.10144	24259.2
170.10918	3759.7
171.08081	2964.7
171.11691	27865.0
173.09669	10807.3
173.13277	37489.5
175.11206	14519.8
175.14825	17133.9
177.12749	6728.7
177.16441	14485.7
179.10541	3204.4
180.09221	3565.0
181.10194	10354.2
181.12256	3967.7
183.11658	23384.2
184.12567	3528.7
185.09645	4142.8
185.13277	29515.0
187.11229	6382.2
187.14838	31011.9
189.12805	8159.0
189.16379	30001.9
191.10641	4311.2
191.17978	12268.9
195.11705	8585.2
195.13693	3239.7
197.13272	23631.2
199.14844	29449.8
201.127	4059.5
201.16399	47084.9
203.18047	18962.3
205.12267	3446.1
205.19682	3308.9
207.1174	6214.2
209.13293	18020.7
211.14806	17208.4
213.12601	4250.5
213.16399	26111.4
215.14336	8214.1
215.17952	28154.9
217.19527	8910.1
219.13869	4971.1
223.14812	11297.3
225.12865	3957.1
225.16417	14321.3
227.14345	8081.4
227.17946	25761.4
229.15892	9323.0
229.19569	14688.8
237.16383	4707.3
239.14427	4123.1
239.1786	13571.6
241.15898	6641.3
241.19479	25135.6
243.13866	4038.2
243.21117	9426.2
245.15456	3403.2
251.17982	12337.4
253.15924	3960.7
253.19507	15631.9
255.17493	4443.6
255.21083	13705.4
257.18945	2822.8
257.22769	3245.3
259.16895	3265.8
261.18539	3224.4
267.17441	4707.3
267.21097	10341.0
267.68442	3143.3
268.18307	6820.1
269.22659	9341.1
271.16815	3208.0
273.18643	3181.7
279.21017	3280.4
281.22708	12417.6
283.24274	3818.0
289.21875	3816.8
295.24258	16221.0
305.22705	7188.2
307.20441	2793.1
307.24048	3437.9
309.25797	11666.4
311.27295	4311.3
321.25601	4583.4
323.23608	15916.4
323.27234	3484.9
333.22131	17094.4
335.27261	6736.6
341.24771	25146.5
349.28903	5561.8
351.23215	52563.8
355.26602	5102.6
359.25906	9776.5
369.24179	56832.0
369.28082	8387.8
377.32135	3114.7
387.25116	51631.8
387.29144	7969.0
405.17896	4665.0
405.26794	70286.1
405.35263	233604.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003F4
PEPMASS=403.247846
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 7.9686; sirius atomic difference: 1C, -4H; buddy atomic difference: 1C, -4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003F4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003F4
SCANS=2337
ADDUCT=[M+H]+
EXACTMASS=402.240546245265
FORMULA=N/A
SPLASH=splash10-0udi-0498100000-72a89b6dd8757fa8357b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08598	4621.1
105.0704	3429.9
107.08592	6052.2
108.83963	2644.3
109.06509	2308.8
109.10119	2940.5
119.08614	2173.7
121.06562	3845.9
133.10127	2515.0
143.08574	4244.8
145.10199	4193.9
148.62868	2467.2
157.10147	5291.5
169.10211	7019.6
171.11778	4093.8
173.13252	3333.2
183.11801	4154.4
184.77884	2474.2
185.13379	2278.8
195.11786	3007.5
197.13341	6404.5
209.13251	5484.8
223.14871	3173.5
223.32301	2565.4
241.12206	5245.0
243.13771	12233.6
251.17998	48131.5
253.19618	10521.7
267.17319	2581.8
269.15546	7128.8
269.19122	19238.8
271.20755	5826.3
281.22751	5530.6
287.20303	7717.5
291.21191	6997.5
295.17078	3005.2
297.99182	2405.3
299.20587	2965.9
299.2359	4785.2
305.22745	3258.3
309.18585	3724.8
309.22244	3511.5
323.23856	5197.5
327.23279	6100.6
333.22272	13138.1
341.24857	3559.9
345.24435	11081.6
351.23218	49537.3
369.2431	30372.1
387.25528	16085.2
405.18231	2979.5
405.27173	16703.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003F5
PEPMASS=403.282555
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 8.0034; buddy atomic difference: 2C, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003F5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003F5
SCANS=2338
ADDUCT=[M+H]+
EXACTMASS=402.27525532
FORMULA=N/A
SPLASH=splash10-0udi-0121900000-1832850b4f6f15f762ac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.94721	26.0
85.04597	27.0
111.11246	27.0
119.0879	23.0
145.10098	32.0
147.13226	28.0
148.10518	22.0
159.03717	18.0
165.16681	23.0
171.13509	14.0
175.01956	16.0
184.07146	14.0
191.14238	18.0
193.12297	24.0
203.78793	25.0
205.19221	29.0
210.10681	25.0
212.08159	14.0
215.17805	21.0
231.18481	16.0
231.39661	26.0
236.14017	23.0
240.26941	24.0
255.20406	26.0
260.24863	32.0
267.17786	27.0
273.66406	32.0
281.22964	28.0
286.20236	19.0
297.12488	15.0
298.263	72.0
299.25565	29.0
300.09338	27.0
305.22452	23.0
318.14398	14.0
321.24719	16.0
323.23456	24.0
324.27048	18.0
331.22089	25.0
333.13394	18.0
335.20776	20.0
336.49915	28.0
346.2724	22.0
350.76608	34.0
357.27368	15.0
359.29581	22.0
362.26593	30.0
365.3313	28.0
366.31232	16.0
387.29852	24.0
400.7868	24.0
401.28235	73.0
401.34177	46.0
402.28525	35.0
402.34897	12.0
403.16949	38.0
403.28189	1053.0
403.35794	50.0
403.96399	18.0
404.22327	23.0
404.28146	349.0
404.81152	20.0
405.21475	15.0
405.25537	56.0
405.29947	48.0
405.75711	24.0
406.30853	21.0
407.23868	22.0
407.2757	43.0
407.31592	21.0
429.24765	19.0
453.14532	17.0
498.16135	13.0
531.22247	14.0
700.42139	27.0
1151.2644	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003F6
PEPMASS=403.320575
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 8.0414; sirius atomic difference: 3C, 4H, -2O; buddy atomic difference: 3C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003F6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003F6
SCANS=2339
ADDUCT=[M+H]+
EXACTMASS=402.313274536419
FORMULA=N/A
SPLASH=splash10-000i-3946000000-eb4134da648c25027f0f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0186	1499.6
55.05465	13063.4
57.03421	2438.3
57.07061	1260.7
59.05001	1982.4
60.04503	1625.8
62.88103	1291.6
67.0545	25516.8
69.03434	1589.8
69.07021	18801.8
70.06577	1734.4
71.04631	2066.8
71.05005	8300.2
71.08617	2413.7
73.46451	1231.3
77.0063	2223.5
79.05513	13811.4
79.17825	1204.2
81.06573	2551.3
81.06998	51030.1
81.3893	1116.3
82.07356	3442.8
83.04589	1120.0
83.04998	7492.4
83.08559	15567.6
84.08121	1370.9
85.02893	2201.4
85.06489	11571.2
86.09724	1991.2
87.04471	2278.4
91.05515	12843.7
93.06984	48399.5
94.0328	2841.4
94.07391	1265.8
95.04973	3148.2
95.0799	6097.7
95.08545	94217.8
96.08942	3774.7
97.06477	9686.7
97.10213	8220.9
99.04398	10273.1
99.08142	7834.0
101.05976	13617.8
105.06985	40284.1
106.07391	1559.6
107.04967	2994.3
107.08553	54108.1
108.08254	1354.5
108.08987	5237.2
109.06612	6679.4
109.10123	40124.5
111.08052	13235.3
111.11816	3118.8
113.09019	1241.8
113.09637	9454.6
115.07584	2117.6
116.0716	1195.6
117.07121	8209.6
119.07809	2507.2
119.08559	39934.3
120.0827	1483.8
120.09013	4780.7
121.0662	5490.7
121.10122	50189.2
122.10554	3185.8
123.05573	2057.0
123.08211	16594.9
123.11831	18432.3
125.09634	11986.5
126.02215	17455.0
126.09233	3005.2
127.07669	2619.7
129.07066	2622.8
129.09096	15198.1
131.08562	22012.2
133.06583	2868.7
133.10297	40896.0
134.10593	2845.1
135.08217	8322.8
135.10764	2450.8
135.1169	38147.4
136.12189	2652.1
137.06116	3590.1
137.09801	7996.0
137.13417	2492.3
139.07759	6457.7
139.11369	7264.8
141.07236	1738.3
141.0919	2575.3
142.15529	1235.1
143.08568	17553.3
145.06618	1328.9
145.09091	2863.7
145.10138	54940.1
146.09612	1571.6
146.10658	8097.4
147.08151	3141.8
147.11697	42579.1
148.12135	2797.2
149.09811	8635.1
149.13254	19728.8
151.07639	2525.2
151.11351	5590.2
153.09276	2579.4
155.08556	10548.6
157.08942	2315.0
157.10112	25205.5
158.10643	2622.7
159.08188	3072.2
159.10463	2767.4
159.11678	54929.2
160.12279	5694.9
161.09831	10074.8
161.13254	26750.1
162.13713	2903.8
163.07666	1784.0
163.11177	13550.5
163.15036	8726.1
165.12886	2885.4
167.10905	6873.7
169.10339	10930.3
169.12505	1561.6
170.10655	1463.0
171.08264	1563.6
171.11684	33065.4
172.12257	5613.6
173.09869	9069.9
173.13509	28084.1
174.13782	2622.8
175.11179	13885.5
175.14844	15907.9
177.09277	3523.6
177.12946	4719.2
177.16656	4881.1
179.10776	1617.8
179.14517	1490.7
181.10385	2587.8
181.12477	7410.4
183.08151	1661.5
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325.1839	2720.7
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333.2207	30891.7
339.23676	2486.1
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341.24673	12243.7
343.22964	2796.4
343.26849	1812.4
349.21524	12107.3
349.29495	9733.1
350.21844	5225.5
350.29861	5503.0
351.19281	4242.9
351.23169	92413.9
358.21228	6304.7
359.26544	1882.0
367.22699	21956.7
367.29944	19638.7
368.23511	6047.3
368.30972	7323.6
369.19962	5670.5
369.24225	116207.4
384.30597	1874.2
385.23874	23425.5
385.30997	193722.8
386.20691	3462.9
386.24188	10265.5
386.31342	70852.0
387.25308	90140.8
403.24982	19143.5
403.32028	38774.8
404.25702	5947.0
404.32703	12067.5
405.18753	2312.7
405.26508	14327.6
END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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63.16191	1352.6
63.17641	2005.9
63.17853	2340.6
63.18047	1576.4
63.18376	1454.1
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66.01899	2020.0
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72.27878	1329.0
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72.30125	2986.6
72.31993	1201.6
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151.11122	2317.5
157.10063	2529.1
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159.11623	4954.0
161.13205	3719.3
162.02112	1822.9
167.10606	1678.2
169.10094	2603.0
170.5415	1488.9
171.11613	5018.1
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173.63049	11779.8
174.16234	1656.5
175.015	1755.9
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185.13214	2156.3
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187.14787	3429.8
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199.14803	2480.2
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214.46738	1546.6
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241.15907	1388.5
245.15295	1986.2
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259.16849	2011.2
268.40115	1553.8
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279.20963	1558.4
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285.18549	1813.8
290.05423	1453.7
299.19989	7546.3
305.22528	3446.2
323.23593	8189.1
334.22504	1620.4
341.24664	53889.4
341.27048	1678.8
369.2775	4678.0
405.22348	3147.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003F8
PEPMASS=404.279565
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003F8
SCANS=2341
ADDUCT=[M+H]+
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196.11942	18.0
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198.13063	43.0
199.14719	34.0
200.15773	16.0
201.15793	34.0
203.1396	23.0
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208.51187	28.0
209.12881	38.0
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373.22556	40.0
377.17035	17.0
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386.20926	50.0
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387.27307	259.0
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435.25323	30.0
448.24142	39.0
449.2699	20.0
458.85309	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003F9
PEPMASS=405.2647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SCANS=2343
ADDUCT=[M+H]+
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FORMULA=N/A
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99.0445	7203.9
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107.04921	8930.6
107.08582	35718.3
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110.07196	3623.5
111.08076	12915.1
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116.07076	3525.5
117.07029	8739.6
118.04973	8711.1
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387.25357	184669.0
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405.22772	34790.5
405.26993	95183.6
405.31192	59400.4
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=30.0
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHIAUX=N/A
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602.01019	156.0
622.03259	436.0
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711.45123	184.0
1009.82812	140.0
END IONS

BEGIN IONS
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PEPMASS=405.262421
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000003FD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FD
SCANS=2347
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
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351.23105	390677.0
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387.17352	4824.3
387.25397	79586.9
388.21002	4279.9
405.18628	5694.4
405.2691	44761.6
408.91782	4191.9
END IONS

BEGIN IONS
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PEPMASS=405.262423
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FE
SCANS=2348
ADDUCT=[M+H]+
EXACTMASS=404.25512339
FORMULA=N/A
SPLASH=splash10-0pxr-0695100000-23a9f58d8359762db5fc
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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341.23709	380.0
342.20419	264.0
342.23703	116.0
343.26056	136.0
344.07877	132.0
344.16553	124.0
345.09369	144.0
345.23035	184.0
346.19516	200.0
349.06427	212.0
349.1622	256.0
349.20917	176.0
351.22992	2116.0
352.2326	292.0
353.25275	360.0
354.2428	256.0
354.93915	204.0
357.14499	144.0
358.1376	160.0
359.24353	192.0
361.13501	252.0
366.93878	188.0
367.22064	128.0
368.04785	164.0
368.21188	124.0
368.36832	248.0
369.24014	1136.0
370.23868	352.0
370.87192	160.0
371.22043	136.0
371.25787	140.0
377.26651	200.0
377.83826	124.0
378.11655	188.0
378.49939	160.0
378.95593	188.0
379.09143	156.0
385.26736	204.0
387.24988	420.0
388.25983	364.0
389.2659	320.0
392.98157	180.0
394.96255	128.0
397.98306	180.0
398.16156	188.0
400.96231	112.0
403.21179	236.0
403.25571	164.0
404.21448	144.0
404.25217	232.0
405.17435	184.0
405.20636	128.0
405.26031	284.0
405.32172	220.0
406.16745	136.0
406.22986	188.0
406.27237	344.0
407.08194	172.0
408.90067	156.0
414.14377	136.0
417.9679	128.0
439.9631	140.0
445.22485	148.0
450.77112	196.0
463.23236	128.0
467.25479	252.0
475.34286	240.0
475.99796	136.0
478.00403	128.0
479.97079	184.0
495.26593	168.0
495.81473	176.0
498.88293	148.0
499.98569	124.0
518.99359	144.0
519.995	160.0
522.00085	184.0
540.01428	132.0
542.00964	264.0
542.93347	152.0
546.89227	132.0
562.01459	140.0
564.0274	124.0
566.14471	124.0
583.02722	232.0
584.01849	176.0
602.02368	120.0
603.03387	132.0
622.03027	200.0
644.00012	256.0
697.39368	148.0
704.92194	144.0
737.33801	128.0
1382.5116	172.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FF
PEPMASS=405.262618
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.9834; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FF
SCANS=2349
ADDUCT=[M+H]+
EXACTMASS=404.255317826632
FORMULA=N/A
SPLASH=splash10-0udi-1894000000-7268c79849233f76dd50
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.96261	1207.0
52.84484	1084.7
57.03406	1468.2
60.75605	1133.5
67.05492	2785.1
69.07034	2155.3
70.06161	1114.3
70.06548	9318.1
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72.08109	1306.5
74.09684	1570.1
79.05447	1429.8
81.07039	16294.3
83.04939	2358.2
83.08607	1530.0
85.06517	2839.8
86.09673	8025.8
89.02378	1886.8
91.05477	1937.0
92.66091	1860.4
93.0703	8426.6
95.04967	1533.2
95.08573	21787.6
97.06508	3036.6
99.04422	11082.7
101.0601	2636.7
103.03915	1671.9
105.07001	10372.0
107.04953	2534.6
107.08553	12737.0
109.06491	8295.9
109.10147	9119.5
111.08054	3061.1
115.05004	2023.1
116.07083	5407.0
119.08559	10444.1
120.08117	2493.1
121.0648	2100.2
121.1012	9990.7
123.08061	13644.1
123.11655	1616.9
125.05907	1370.1
125.09641	2284.2
127.07558	2312.0
129.06981	1388.1
131.08517	11785.0
132.08105	2279.0
132.10231	1565.6
132.27107	1314.8
133.10104	13365.7
135.0802	6999.9
135.11661	8549.6
137.05975	5657.6
137.09608	2689.2
139.07515	2693.0
140.04601	1462.9
141.0914	2241.8
143.08548	8767.0
145.10078	16906.3
147.08037	2463.0
147.11642	14048.7
149.05923	1581.7
149.09581	2544.2
149.13248	3195.6
151.07535	3068.8
151.11176	2656.6
153.09061	5027.4
155.07007	2092.4
155.08572	5366.2
157.10114	14686.6
159.11694	13519.4
161.04594	2258.1
161.05946	87885.0
161.09602	6667.3
161.13248	8178.9
162.06174	1679.3
163.1116	6493.3
163.1481	2535.4
165.09077	1675.2
167.07008	24461.0
167.10631	6300.8
169.08575	10919.1
169.10072	4807.0
171.11661	11284.3
173.09575	7373.0
173.13222	8113.8
175.07503	9758.6
175.11145	8832.3
175.14766	2789.3
177.08922	2396.5
177.12672	2941.9
179.07008	2019.3
179.10735	2072.9
181.0853	1494.3
181.10081	2237.0
183.11633	5559.2
185.13295	11349.2
187.08551	1636.7
187.11165	2033.8
187.14833	3119.7
189.09099	2075.3
189.12785	2681.7
191.06984	6023.6
191.10652	2689.2
191.14259	1684.3
192.03934	2335.7
195.11604	6437.7
197.13232	14366.8
199.11121	4934.7
199.14815	11453.8
201.12749	6595.5
201.16426	5277.5
203.06999	158179.3
203.14278	1567.9
204.07281	3225.9
205.08524	3251.8
205.12297	1548.3
207.11745	1322.9
207.13693	1859.8
209.13177	10931.3
211.14809	10854.9
213.12766	2162.7
213.16351	5823.6
215.14307	7048.6
217.12213	2604.5
217.15826	6105.3
221.08101	19234.6
221.15373	1331.7
223.14839	6029.9
225.12572	2537.7
225.16357	3158.8
227.14284	6640.7
227.1781	4877.7
229.1241	1605.5
229.15846	7052.9
231.13718	1600.5
231.17441	2137.5
233.08012	10958.8
233.15297	3060.1
237.16328	6962.3
239.1424	2911.9
241.12122	1997.2
241.15933	2622.6
241.19287	1620.2
243.13786	5123.2
243.17305	1871.5
243.21143	2280.5
245.15291	3099.9
246.12355	3273.9
247.16995	2346.2
249.16464	2128.5
251.14418	1287.4
251.15428	1825.2
251.17899	23470.5
252.18704	2345.0
253.15723	1864.6
253.19446	46288.0
255.17398	5575.8
257.1535	3210.0
265.15704	9448.5
267.17462	2572.0
269.15649	2445.2
269.18942	35959.8
270.19629	5821.9
271.17197	4949.3
271.20493	46345.5
273.18558	2322.6
274.11792	1574.0
281.22684	9088.0
283.09586	5084.9
283.16891	8783.5
285.18527	2423.4
287.20041	25407.4
289.21747	14924.2
291.21283	10301.6
295.17001	1582.8
297.11386	2446.5
299.16391	1395.0
299.23572	9278.4
301.18036	7211.4
305.19058	4580.0
305.22684	6501.2
309.18472	4881.0
309.22055	12608.9
311.19931	1512.1
315.12253	14561.1
315.21039	5359.3
323.20062	4476.6
323.23651	13626.5
325.10739	9088.0
327.12253	2413.2
327.19733	1670.1
327.23145	11934.2
333.18372	4855.2
333.22064	18007.2
337.10281	2426.7
339.23511	2204.3
341.06482	1893.7
341.20929	4606.1
341.24713	8385.4
343.18805	2340.0
345.24197	2594.6
351.19434	6244.4
351.23126	51353.4
352.23392	2127.5
357.133	18524.0
369.20456	7502.6
369.24252	65806.6
370.24774	2126.8
383.78833	1469.8
387.2135	5671.3
387.25427	32155.4
405.18155	4857.5
405.23447	6800.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FG
PEPMASS=405.262591
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.9834; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FG
SCANS=2350
ADDUCT=[M+H]+
EXACTMASS=404.255290509668
FORMULA=N/A
SPLASH=splash10-0lkc-2954000000-03d5d1a8a623e942cf14
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.00736	1111.1
55.05487	1125.5
67.05487	1829.5
69.07051	2008.0
70.0657	43463.9
71.06895	1862.5
79.05479	2687.2
81.07034	14933.3
81.82169	1159.4
83.08601	1699.5
84.08072	1816.6
85.02864	1510.9
85.065	2464.9
87.43095	1329.6
89.02376	6325.5
91.05404	2454.6
92.66235	1692.5
93.07005	9287.4
95.08582	23330.4
97.06504	7575.0
97.10136	1656.7
99.04446	8833.1
99.08083	1387.9
101.05963	1643.8
105.06995	9332.3
107.04939	1849.8
107.08577	17340.1
109.06484	4932.5
109.10122	11650.0
111.08038	1524.2
113.05967	6567.1
117.07016	1651.8
119.08556	8302.9
121.06499	6884.5
121.10101	13594.7
123.08029	7340.7
123.11667	6450.7
125.0962	1381.8
127.07568	2376.9
131.08533	9023.4
133.10092	15760.3
135.08018	7575.7
135.11681	8691.5
137.0593	7245.0
137.09596	2160.0
139.07471	1955.8
141.09039	1440.2
143.08542	5423.1
145.10112	15255.2
147.07997	5147.9
147.11673	10311.5
149.0963	6644.6
149.13277	2447.0
151.11143	5100.9
155.08525	8132.9
157.10089	15846.3
158.10342	1286.6
159.08029	1939.4
159.11632	14166.8
161.09587	6306.0
161.13229	10068.0
163.07497	4849.3
163.11134	5916.1
163.14711	2146.3
165.09039	2410.8
167.06978	10359.2
167.10649	8213.5
169.08588	9286.0
169.10045	2610.0
171.0802	6318.4
171.11682	8770.6
173.09604	10293.7
173.13182	14374.2
175.07527	1904.1
175.11151	10147.6
175.14795	5135.5
177.05443	1936.0
177.09033	2521.2
177.12787	1929.5
179.07053	1322.7
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181.04906	2519.1
183.06514	9260.8
183.11725	5865.2
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185.1326	6367.8
187.07457	1330.8
187.11185	3093.6
187.14801	15145.0
189.091	2803.8
189.12744	2247.3
189.16331	2715.8
191.10667	2944.2
191.14185	1529.7
193.08537	1434.6
193.10124	1731.4
193.12245	1765.0
195.11699	2919.0
197.13234	8565.0
199.14876	10295.9
201.12633	2274.7
201.16559	2802.2
205.12206	1734.8
207.11734	1575.4
209.13263	5471.1
211.14835	12262.1
213.12718	5387.0
213.16263	7237.3
215.1427	6024.3
215.17873	2310.8
217.12187	2183.4
217.15858	8231.6
219.13753	2183.0
221.13136	2576.4
223.14799	6901.5
225.12712	1916.9
225.16336	2479.1
227.14256	2863.1
227.17874	1675.8
229.12144	2368.2
229.1586	7540.4
233.15297	5662.9
237.16232	3026.6
239.17844	1870.2
241.15839	5584.2
241.19537	5501.2
243.13785	2949.8
243.17441	2256.3
245.15265	2256.1
247.16879	1745.4
249.12914	1442.2
249.16377	6353.5
251.1797	10821.8
252.1852	1859.6
253.15868	2217.8
253.19455	18015.7
255.21169	1537.5
257.15338	2802.3
261.1864	1469.6
263.14243	1337.5
267.17407	13449.5
268.17929	1671.6
269.18948	20405.9
271.17239	10084.8
271.20407	12968.8
271.23923	1528.5
281.19168	2423.6
281.22568	8556.5
283.16861	2051.1
285.18475	6960.3
287.16724	1587.3
287.20004	12060.2
289.17981	2689.2
291.21024	5864.8
295.17014	1583.2
297.18625	2089.4
299.23575	7264.7
305.19113	2293.4
305.22601	5600.0
309.18704	2328.3
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315.20709	1731.9
323.19946	5728.9
323.23633	10009.0
325.17963	7134.1
327.19406	2210.8
327.23108	7346.2
329.21185	1655.5
333.18549	3306.0
333.22058	12685.1
341.21097	2826.3
341.24738	7861.7
343.18985	34817.7
351.19363	14431.1
351.23135	36376.2
369.20255	12316.8
369.24197	39102.5
387.20822	3550.5
387.22214	4245.3
387.25562	23652.7
404.27673	12553.4
404.32376	1826.6
405.18079	1973.0
405.2269	6045.0
405.27963	21522.4
406.29297	6777.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FH
PEPMASS=405.262695
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.9835; sirius atomic difference: -1C; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FH
SCANS=2351
ADDUCT=[M+H]+
EXACTMASS=404.2553953125
FORMULA=N/A
SPLASH=splash10-0006-2958000000-2f56aedbaafb649f559a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
64.21033	1513.5
67.05415	2657.1
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69.14825	1558.6
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73.46626	1514.9
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80.80723	1609.1
81.06971	3664.2
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83.69535	1852.3
84.85608	1395.6
87.93708	1736.5
89.30774	1382.4
92.36653	1266.2
93.03629	6758.9
93.06957	3616.8
95.04888	1765.5
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99.22475	1514.8
105.06951	2182.3
106.56759	1485.9
107.08517	5468.3
109.10082	2650.8
113.05981	1449.0
114.39482	1342.9
117.48387	1542.4
117.51275	1232.0
119.08517	4401.2
121.10059	4326.0
130.24811	1440.9
131.08511	2139.0
133.10081	7129.4
135.11642	3453.4
145.10062	3301.4
147.08032	1805.6
147.11627	5336.7
148.56412	1560.1
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157.10081	3544.6
159.11624	6797.0
161.13181	6596.2
163.14049	1595.7
163.14737	3348.4
171.06192	1459.3
171.11632	5817.9
173.13214	4178.9
173.62866	23035.6
173.63776	2198.3
175.14732	3913.1
179.10619	2814.1
185.13182	4323.6
187.1479	2275.4
193.12149	6635.7
197.13181	2950.9
199.14735	2977.0
201.12613	1413.2
201.16341	2705.9
207.13666	1900.6
211.14711	3361.7
213.12697	5239.3
213.16298	12010.4
215.14169	3834.2
227.14246	1452.8
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231.13724	7482.7
233.15289	6045.4
241.15828	1575.1
245.1525	4990.2
247.16864	6129.0
259.16809	4886.1
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279.21045	3955.9
281.22537	14005.6
288.08527	1577.9
299.20026	2951.4
305.2258	6708.4
323.23575	14034.9
341.22211	2784.1
341.24649	101798.8
341.27075	2800.2
387.25156	1729.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FI
PEPMASS=405.262624
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.9834; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FI
SCANS=2352
ADDUCT=[M+H]+
EXACTMASS=404.25532385
FORMULA=N/A
SPLASH=splash10-0gbi-0469000000-1ee7d429b1a222a89ef3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.06454	26.0
95.00978	28.0
97.10069	31.0
97.32257	20.0
107.4733	36.0
123.1099	39.0
124.08109	32.0
129.06828	30.0
131.08504	32.0
133.06509	22.0
133.1002	60.0
135.11481	20.0
143.08499	25.0
145.10046	83.0
147.11832	23.0
149.09483	18.0
151.10864	21.0
157.11076	52.0
159.11536	62.0
161.1322	17.0
165.07068	24.0
165.16621	23.0
168.47359	16.0
169.1028	23.0
171.11717	188.0
172.09068	31.0
173.134	41.0
175.14679	31.0
180.52229	23.0
181.09537	36.0
182.10547	72.0
182.8333	19.0
185.12625	25.0
195.11743	74.0
197.13351	60.0
198.12987	20.0
199.09874	26.0
199.13322	19.0
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200.11595	33.0
202.11693	29.0
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211.00777	18.0
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212.14197	23.0
213.12729	22.0
213.17148	29.0
214.0876	17.0
214.12405	19.0
219.14609	35.0
220.12222	25.0
221.14084	27.0
223.15302	59.0
224.14798	22.0
225.1503	22.0
225.16562	19.0
227.14233	41.0
228.13222	25.0
229.15623	100.0
230.1087	28.0
232.76135	36.0
237.17329	24.0
239.17955	25.0
240.18924	27.0
241.11742	23.0
241.16628	23.0
243.07744	31.0
243.13498	250.0
243.18358	23.0
244.14072	88.0
245.14908	17.0
246.18748	17.0
247.15204	34.0
249.16182	44.0
251.17781	45.0
253.14267	19.0
253.19183	31.0
253.67218	32.0
257.15198	18.0
259.20221	26.0
263.17953	27.0
268.02176	45.0
269.15298	55.0
273.11359	36.0
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279.16699	23.0
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281.22641	74.0
291.20123	16.0
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297.18918	19.0
297.21921	35.0
298.20615	24.0
299.20786	20.0
300.20493	23.0
305.22427	58.0
306.22922	27.0
306.84708	20.0
307.24054	66.0
308.23608	19.0
309.18317	19.0
311.20718	35.0
315.22025	21.0
317.23212	26.0
323.23224	116.0
324.23642	31.0
325.24591	47.0
327.23343	20.0
329.89172	16.0
333.17654	18.0
333.21872	75.0
335.09525	29.0
335.23843	40.0
341.23898	24.0
351.23016	327.0
352.24457	78.0
353.20956	31.0
353.24768	149.0
356.48291	19.0
367.15036	22.0
367.90829	23.0
369.24142	611.0
370.14053	46.0
370.23727	83.0
371.25464	24.0
372.26334	23.0
373.2713	36.0
383.11957	34.0
385.23001	21.0
387.16769	23.0
387.24988	321.0
388.25601	106.0
389.26645	121.0
390.26355	30.0
405.19717	20.0
405.25626	141.0
406.27374	33.0
407.23578	17.0
407.28168	21.0
444.07446	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FJ
PEPMASS=405.262705
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.9835; sirius atomic difference: -5C, -2H, 4N, 1O; buddy atomic difference: 1C, -2H); spectral match to CCMSLIB00017428500, 3a-7,12-diketo-cholanic-acid [CCS=197.3368377685547] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FJ
SCANS=2353
ADDUCT=[M+H]+
EXACTMASS=404.255404893531
FORMULA=N/A
SPLASH=splash10-0aos-3922000000-e9c7e8a8ab21134e6e8a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03926	3284.8
55.01858	6386.2
55.0551	27130.0
56.05022	4857.2
57.03435	4722.2
57.07051	3502.2
58.42348	2379.3
61.01151	2844.4
65.03912	3185.6
65.8182	3033.2
67.05492	46870.3
69.03415	7975.4
69.07046	18636.5
70.06579	8708.4
71.01352	6571.4
71.04971	11449.9
71.72632	4056.7
72.08145	6355.4
73.35509	2387.4
79.05488	34130.4
81.03363	4435.0
81.07044	76226.2
83.04984	13024.9
83.08599	12743.6
84.04497	2582.3
84.08142	23067.7
85.02884	5931.5
85.06519	14075.0
86.09673	8887.9
89.02383	7788.8
91.05472	43384.0
93.07031	67970.6
95.04946	12949.7
95.086	80571.2
97.06511	9689.3
97.10166	3474.6
98.0603	3246.9
98.0972	3000.4
99.04443	9291.4
99.08092	5000.8
100.02211	3431.0
100.07603	3001.5
101.06029	7267.6
103.05446	6863.9
105.06325	5481.6
105.07027	78368.7
107.04963	14086.6
107.08588	58647.2
109.06509	14540.8
109.1015	30165.0
110.07152	3389.1
111.08077	10176.3
115.0545	4621.3
116.0709	3127.7
117.07007	23128.2
118.05009	4526.1
119.04924	6079.8
119.08583	65192.6
120.08075	7297.7
120.63726	2481.5
121.06508	22217.2
121.10126	31857.1
123.04388	4837.1
123.08057	20731.0
123.11716	13293.0
125.05914	3542.2
125.09602	6997.7
126.09155	4282.2
128.06194	6845.0
129.06984	26482.2
131.049	3080.9
131.08565	47269.1
133.06496	7689.1
133.10133	52841.9
135.08078	14242.3
135.11665	29699.0
137.02409	4163.8
137.0598	5590.3
137.09598	10051.4
138.09129	3881.3
139.07603	5817.3
139.08546	2818.5
139.11166	4612.4
141.06963	7323.0
142.07762	9032.4
143.08574	42542.5
145.0648	4671.8
145.10132	64030.2
146.06093	4194.3
147.04314	3286.4
147.08051	10222.0
147.11694	41629.0
148.07585	3748.7
149.06027	3644.7
149.09604	10445.0
149.13251	7761.4
151.03885	3399.1
151.07527	6595.6
151.11136	6728.5
153.09093	5444.4
155.08562	29101.0
156.09328	8515.4
157.08939	4450.3
157.10123	55419.5
159.08052	8423.4
159.11693	54410.4
161.05939	7783.0
161.09592	15085.7
161.13266	17533.7
162.09076	6381.0
163.07379	3120.5
163.11153	9663.7
163.14804	3033.8
165.07022	3499.0
167.07004	6324.6
167.08498	10638.4
167.10689	8909.7
168.10283	3569.9
169.08575	36151.2
169.10132	22907.4
170.10788	3142.1
170.81302	3301.2
171.08011	5234.0
171.11684	30227.1
173.08228	3009.3
173.09615	10829.8
173.13283	24357.7
175.11205	17187.0
175.14839	6038.6
177.09032	3089.9
179.06938	2817.0
179.08498	3815.4
179.10617	8340.6
180.10204	6452.6
181.10141	15549.6
181.12215	5519.5
182.1091	5128.5
183.1167	23746.4
184.1239	3395.7
185.09537	6604.0
185.13255	29789.1
187.11159	10147.7
187.1478	13449.2
189.12682	10705.7
189.16327	6062.4
191.10683	7060.9
193.10164	6650.4
193.12151	6715.7
195.1171	20782.8
196.12471	2786.3
197.13248	29270.6
199.14796	27467.2
201.12714	7887.4
201.16394	4658.7
203.07024	4668.8
203.14305	3967.1
206.08026	3024.1
207.1181	5600.6
207.1368	4130.6
209.08067	4583.2
209.13188	19984.4
211.11342	2790.7
211.14803	23586.5
213.12746	7183.0
213.16293	8761.6
215.14304	8027.7
215.17984	3306.9
216.10216	6831.1
217.15891	3658.8
220.09657	5265.1
221.08208	3443.4
221.13322	5958.1
223.14915	15725.5
225.12709	5285.8
225.16374	11797.9
227.14267	10850.4
227.17902	3999.6
229.15819	6658.3
233.13235	5463.2
233.15349	4027.4
235.14799	9693.5
235.16934	3056.5
237.16339	8865.7
239.14371	4426.9
239.17842	6672.7
241.15886	6444.3
241.19533	9878.4
243.13744	6962.2
243.17375	3550.8
247.1692	3899.8
249.1642	8513.4
251.18005	21134.8
252.18582	3652.7
253.15663	4137.9
253.19463	24405.7
255.17366	6113.0
256.04056	3166.3
257.15256	6858.5
259.17007	4362.4
261.15997	7605.6
262.10684	9380.6
263.17908	4520.6
265.15921	5213.6
266.10245	5606.2
267.17413	5436.6
269.19022	34153.7
271.20587	11294.8
272.19904	5378.7
280.11801	18458.5
281.22678	13913.5
285.18594	5360.2
287.16806	3356.3
287.20056	11987.0
290.21011	4030.6
291.21042	9771.4
293.19049	4357.2
299.23639	12295.1
305.22577	10535.4
307.20566	3501.8
309.18719	4372.5
309.22095	19922.4
315.21017	5117.8
323.23666	26167.6
325.24884	3620.5
327.23187	16918.1
333.22217	25884.3
339.23206	6437.1
341.24765	22486.7
345.96481	3410.6
351.23181	89222.2
361.24988	5408.0
369.19824	5379.7
369.2428	100017.2
387.19586	5666.7
387.25443	71782.3
405.27621	109816.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FK
PEPMASS=405.262777
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.9836; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FK
SCANS=2354
ADDUCT=[M+H]+
EXACTMASS=404.25547696
FORMULA=N/A
SPLASH=splash10-000l-0329000000-04dc41070c2d7709216f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.08927	29.0
109.10741	22.0
113.05907	32.0
117.06912	28.0
119.08646	30.0
121.10192	33.0
123.08157	62.0
123.11591	24.0
125.56912	32.0
126.09801	22.0
131.0818	43.0
135.11479	23.0
137.09431	28.0
139.07632	20.0
139.09839	26.0
141.06752	23.0
142.07869	18.0
145.06546	23.0
145.09998	117.0
146.10135	19.0
147.12337	34.0
149.08257	21.0
149.13452	27.0
155.08812	23.0
157.10457	24.0
158.06822	20.0
158.09283	24.0
159.11755	41.0
161.09267	33.0
167.10072	16.0
169.10472	27.0
171.08136	51.0
171.11278	23.0
172.12282	22.0
173.10048	25.0
173.13348	56.0
177.09706	26.0
180.08929	23.0
181.04704	36.0
182.11568	19.0
185.09903	20.0
185.13274	21.0
191.85298	30.0
192.09938	18.0
196.12404	19.0
197.13148	23.0
198.13661	19.0
199.15079	126.0
201.16615	20.0
207.13881	24.0
209.13783	49.0
211.11433	18.0
211.14476	54.0
213.16275	45.0
213.71785	16.0
214.16934	18.0
215.14743	95.0
216.18102	22.0
219.10722	21.0
220.01062	24.0
223.04636	18.0
225.12361	17.0
228.39061	30.0
228.46297	16.0
229.15308	38.0
231.13541	17.0
233.16524	20.0
235.10895	18.0
235.14413	50.0
238.77756	63.0
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243.14272	19.0
246.14157	16.0
247.17078	22.0
248.16881	32.0
249.16072	20.0
253.15877	33.0
255.16066	20.0
265.17075	24.0
267.19037	34.0
268.2037	16.0
269.14322	19.0
273.18817	51.0
275.1709	19.0
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281.23291	28.0
284.18329	18.0
285.18835	85.0
293.19672	18.0
295.20932	33.0
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299.198	18.0
303.09857	22.0
305.22983	22.0
307.25223	38.0
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313.22159	70.0
315.18942	30.0
315.22775	17.0
317.19885	22.0
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323.18671	22.0
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324.24332	49.0
325.21335	23.0
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326.22095	27.0
326.25339	20.0
333.22519	43.0
335.22629	22.0
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340.06186	19.0
340.90741	24.0
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342.17365	17.0
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343.25824	59.0
344.27637	20.0
344.80017	21.0
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351.23193	248.0
352.19794	17.0
352.22659	30.0
353.19733	17.0
359.25497	22.0
359.96432	16.0
363.1709	18.0
369.16028	22.0
369.24503	405.0
369.41928	23.0
370.17145	19.0
370.24646	106.0
384.19025	36.0
387.12567	21.0
387.17911	17.0
387.25626	1038.0
387.33167	21.0
388.16891	26.0
388.26196	282.0
389.26678	86.0
390.94061	16.0
394.05917	29.0
403.05157	18.0
403.09653	22.0
403.18222	17.0
404.52151	22.0
405.21555	24.0
405.2681	119.0
406.21152	34.0
406.26389	26.0
406.30908	22.0
407.0881	18.0
407.20016	17.0
407.27765	20.0
409.24774	16.0
477.95544	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FL
PEPMASS=405.263081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.9839; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FL
SCANS=2355
ADDUCT=[M+H]+
EXACTMASS=404.255781090095
FORMULA=N/A
SPLASH=splash10-0a4i-4921100000-c4fcfa83ba7d49698099
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03941	8063.2
55.0188	8242.7
55.05506	35428.1
57.07071	10949.5
65.03919	2915.6
67.05493	63216.9
69.0342	9270.9
69.07057	42164.1
69.94878	6615.7
69.95299	13921.6
70.06567	4882.2
71.04986	11003.3
71.08623	9448.2
79.05487	39791.4
81.03408	6764.6
81.0705	99868.6
83.04958	13403.2
83.08611	19167.9
84.08137	6761.8
85.02886	3472.9
85.06541	12517.9
85.102	4040.0
91.05473	46675.8
93.0704	90563.2
94.07362	3917.2
94.35436	2783.8
95.04961	14204.2
95.08601	133474.9
96.87245	2596.8
97.06544	11020.3
97.1017	15498.3
99.04452	10655.1
99.08115	4666.4
101.06035	3558.7
103.05471	3706.4
105.07037	114466.7
106.07368	9959.3
107.04964	5838.1
107.08595	94121.0
109.06507	13497.3
109.1015	89208.3
111.04456	4303.4
111.08096	6200.4
111.11738	5454.9
113.06021	3408.9
116.05481	2960.5
117.07014	19288.0
119.04922	3866.3
119.08588	66450.5
121.06501	15788.7
121.10152	70755.9
121.60836	3384.7
122.06828	5128.7
123.04445	7800.6
123.08047	9718.9
123.11716	24854.9
125.05997	3794.2
125.09614	7363.0
127.07513	4213.4
128.06221	3673.2
129.07007	15131.8
131.08572	45545.3
133.0654	4308.6
133.10136	84717.3
135.08075	9946.5
135.11703	41158.4
137.05974	4475.4
137.09644	7035.9
137.13255	9942.1
139.07535	3279.5
141.07037	4883.9
142.07773	6238.3
143.08582	35541.1
144.09323	4499.3
145.1013	80709.3
147.08057	7863.2
147.11699	55523.4
149.09645	11028.9
149.13278	20634.1
151.07523	6136.6
151.11076	6351.9
153.0903	3121.9
155.08549	15989.3
156.09373	4503.3
157.10136	46385.6
158.10892	3515.2
159.08066	6645.9
159.11693	63627.5
161.09599	6822.4
161.13257	33153.9
161.81242	2612.3
163.11186	10450.5
163.14818	15483.4
165.09103	3237.9
165.1274	4147.2
169.10118	19739.5
170.10844	3724.2
171.11691	37325.9
173.09641	12560.1
173.13274	39041.7
175.11224	14937.4
175.14793	17129.0
177.09024	3256.4
177.12802	8303.5
177.16386	11489.8
179.08511	2999.7
179.1077	3128.4
180.1017	5221.9
181.10112	6620.2
181.12317	3348.3
183.1171	26133.3
184.12433	5316.8
185.09666	3154.7
185.13301	31813.6
187.1123	5491.6
187.14824	31559.4
189.12709	7013.4
189.164	23472.4
191.10693	3536.5
191.17953	11397.4
193.10184	4546.0
193.12234	4727.3
195.11646	14215.4
195.13455	3712.7
197.13266	25691.4
199.1115	3625.1
199.14822	32360.8
201.12724	3984.3
201.16399	40456.7
203.17999	19780.4
205.1216	3651.8
207.11717	4700.2
209.13248	15772.6
211.14809	21137.5
212.15678	3557.4
213.12775	3501.3
213.16388	26076.4
215.14288	8782.8
215.17941	19302.5
217.15811	3103.3
217.19563	10221.2
221.09622	3196.3
221.13332	6533.7
221.39476	2759.2
223.14799	11394.2
225.16388	17368.0
227.14424	6395.5
227.1799	21815.8
229.16052	5194.3
229.19595	11714.8
231.13785	5102.2
235.14848	5503.0
237.16405	7203.1
239.14404	4868.3
239.17897	7338.8
241.15919	4696.0
241.19516	17123.0
243.17564	3686.0
243.21109	8588.7
249.16269	3992.9
250.1716	3222.5
251.18028	4831.4
253.19597	15048.3
255.20996	13558.9
267.17755	2704.5
267.21133	12165.2
268.18311	3324.7
269.19092	5604.8
269.22675	10613.2
281.22549	13565.5
283.24234	3057.3
293.22644	3533.8
295.24106	14244.8
297.25687	3851.9
305.2261	10452.6
309.22525	3310.8
309.25687	13414.7
323.23694	9762.7
333.22101	10925.6
335.27319	7078.2
341.2471	31011.9
349.29086	6409.0
351.23264	41933.4
355.26419	7960.8
359.25882	10448.3
369.2417	62613.1
369.28046	7188.7
387.25146	54378.3
387.29306	8605.5
405.26743	69985.5
405.35309	185585.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FM
PEPMASS=405.263159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.984; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H); spectral match to CCMSLIB00017428500, 3a-7,12-diketo-cholanic-acid [CCS=197.3368377685547] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FM
SCANS=2356
ADDUCT=[M+H]+
EXACTMASS=404.255858627631
FORMULA=N/A
SPLASH=splash10-0pwa-1934100000-3ff93f6756171e7cc294
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.67572	1286.6
55.05497	1894.7
57.59766	1576.9
60.66681	1670.4
67.05511	3225.1
67.3849	1550.1
79.05441	1789.2
81.07057	10214.6
93.0705	7151.6
95.08617	9566.6
105.07026	6718.3
107.08629	8914.0
109.10191	3536.2
111.08091	2872.6
118.86964	1922.2
119.08577	6468.4
121.0651	2265.9
121.10158	6583.0
123.08073	2221.9
123.11737	2718.2
131.08577	4302.6
133.10153	7319.5
134.25627	2066.8
135.08041	2070.8
135.11697	7348.9
137.09586	1886.7
143.08583	5206.5
145.10146	12178.6
145.96027	1684.7
147.11703	7724.0
149.13292	2723.2
151.07678	1726.5
155.08578	2943.1
156.3739	1897.5
157.10115	6656.7
159.11699	9768.3
161.13287	3620.1
167.10712	1859.9
169.0858	7468.4
169.10016	3573.6
171.11685	4570.4
173.09666	3195.6
173.13243	3085.2
175.1125	9403.7
177.12772	3022.6
183.11646	2832.3
185.13263	6729.7
187.11174	3017.8
189.12788	3465.4
189.16255	2617.4
191.10645	2388.4
195.11703	2536.2
197.13277	6417.4
198.95804	1823.4
199.14825	6431.3
209.13268	5067.2
211.14825	5978.4
213.16429	3540.5
213.89774	1828.4
215.14212	3233.7
225.16393	2974.1
227.14206	4416.0
229.16	3159.1
237.1642	2484.5
239.14288	1922.8
241.19441	2005.4
243.13641	2540.5
245.15314	2676.0
251.17958	6034.4
253.19508	4457.2
257.1528	3366.4
269.18909	3435.7
281.22705	4989.8
291.21115	2398.2
299.2374	2954.7
305.22568	3138.4
309.22168	5316.1
315.20868	2835.7
323.23788	4925.4
327.23123	3959.4
333.22131	9389.9
341.24817	3887.5
351.23218	26802.6
351.89734	1805.1
352.23453	2740.0
369.24228	21868.8
370.24438	1993.0
387.25342	15277.7
404.25012	6547.8
405.26395	21812.3
406.27023	3302.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FN
PEPMASS=405.263128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.9839; sirius atomic difference: -5C, -2H, 4N, 1O; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FN
SCANS=2357
ADDUCT=[M+H]+
EXACTMASS=404.25582844
FORMULA=N/A
SPLASH=splash10-00y0-0459100000-4d163b27d33a959eef8a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.04766	23.0
89.05836	23.0
97.19624	28.0
105.06928	25.0
107.08432	23.0
108.08604	28.0
119.08799	27.0
120.08813	25.0
121.10339	25.0
128.06145	20.0
135.07671	26.0
141.06769	18.0
145.10161	125.0
147.0087	61.0
147.11288	28.0
149.09613	49.0
149.13374	20.0
153.10873	27.0
156.11322	23.0
159.12068	83.0
161.09712	22.0
163.11772	33.0
171.11958	95.0
172.11873	19.0
175.11685	24.0
176.11412	29.0
181.09877	43.0
182.11198	18.0
183.11774	58.0
184.12129	33.0
185.12825	29.0
187.11224	19.0
189.13055	39.0
194.11653	16.0
195.11542	24.0
196.35439	62.0
199.15813	27.0
201.16911	47.0
202.09451	22.0
205.07506	17.0
205.12122	33.0
207.57672	29.0
209.13013	23.0
211.1454	26.0
213.16681	25.0
215.00504	30.0
215.14766	41.0
217.13815	21.0
219.11642	28.0
221.11594	30.0
223.12227	24.0
223.1566	20.0
225.15999	28.0
226.15987	20.0
227.14397	40.0
227.17563	52.0
227.92601	25.0
228.34956	33.0
230.16251	56.0
232.17984	56.0
235.14687	49.0
236.15512	21.0
239.17218	21.0
240.18803	17.0
240.91786	23.0
242.01334	28.0
243.1364	30.0
243.90143	16.0
245.16658	71.0
250.16861	25.0
252.16046	26.0
253.06094	23.0
253.15553	35.0
257.07858	21.0
259.16913	21.0
263.17825	29.0
264.14185	23.0
264.34824	32.0
269.16086	19.0
270.15445	19.0
278.1615	23.0
280.15518	30.0
281.09784	18.0
281.18643	17.0
281.23453	21.0
285.09601	24.0
290.17752	21.0
290.64157	19.0
293.19186	18.0
295.20859	21.0
303.57574	22.0
305.10184	18.0
305.23453	18.0
306.20837	34.0
306.88953	18.0
309.23364	26.0
311.20538	69.0
312.21219	21.0
313.09814	23.0
313.21817	18.0
314.91537	28.0
319.13303	22.0
320.07901	27.0
322.22592	17.0
323.24036	273.0
324.23322	41.0
325.24496	39.0
333.11377	33.0
333.22021	49.0
334.06839	22.0
339.23679	17.0
341.24728	36.0
342.24838	37.0
343.26779	35.0
349.23212	20.0
350.91583	17.0
351.23331	105.0
352.21124	35.0
353.24509	98.0
353.31598	16.0
355.01437	16.0
367.05374	24.0
367.22861	76.0
367.9191	37.0
369.24316	283.0
370.23953	99.0
371.26389	61.0
376.91312	18.0
378.19275	29.0
378.23355	24.0
385.23529	32.0
386.24768	43.0
387.24826	181.0
388.14075	16.0
388.25308	25.0
389.27148	83.0
403.11185	24.0
403.24335	25.0
404.12778	29.0
404.22397	20.0
404.43918	19.0
405.27173	28.0
406.13049	28.0
406.15945	41.0
406.20209	26.0
407.24557	36.0
407.28738	28.0
408.74243	21.0
413.63116	35.0
461.20514	19.0
508.28217	21.0
554.17914	18.0
556.37854	20.0
645.29742	20.0
672.36115	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FO
PEPMASS=405.263205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.984; sirius atomic difference: -4C, -2H, 2N, 2O; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FO
SCANS=2358
ADDUCT=[M+H]+
EXACTMASS=404.25590534
FORMULA=N/A
SPLASH=splash10-0l12-0659200000-6bcb1ff0704fa2f8ab51
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
117.06583	23.0
119.08401	32.0
129.06749	36.0
130.07877	24.0
131.08266	55.0
135.11473	44.0
141.38458	21.0
143.10062	22.0
145.09402	22.0
153.9843	43.0
159.02847	22.0
161.13472	25.0
169.07523	29.0
171.11752	17.0
171.79044	28.0
175.14938	21.0
182.10753	25.0
185.12746	22.0
189.16249	23.0
198.13565	25.0
199.14751	60.0
201.16353	44.0
203.12561	25.0
207.17719	26.0
209.14925	22.0
212.15007	31.0
213.15964	20.0
223.13199	16.0
226.02753	24.0
229.10378	20.0
229.15889	17.0
233.14465	19.0
241.1982	22.0
250.25188	22.0
253.1926	34.0
265.19363	17.0
267.16385	19.0
273.15512	26.0
275.11108	21.0
281.22629	31.0
300.66199	19.0
305.23056	17.0
310.22354	31.0
311.19971	16.0
315.19693	21.0
323.23343	52.0
325.246	17.0
327.23334	21.0
329.1937	16.0
335.19339	35.0
341.21222	18.0
341.24042	25.0
345.23865	26.0
346.24631	16.0
349.16479	43.0
353.95071	24.0
359.2587	39.0
369.17154	21.0
369.24393	90.0
370.24738	30.0
371.25586	19.0
387.13504	28.0
387.16962	16.0
387.26007	48.0
388.25601	42.0
389.27023	41.0
390.25919	16.0
398.12775	16.0
403.16647	24.0
403.26642	36.0
404.28983	32.0
405.14282	32.0
405.25821	86.0
406.26205	20.0
497.22861	21.0
629.0824	43.0
701.28906	23.0
701.39594	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FP
PEPMASS=405.263306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.9841; sirius atomic difference: -5C, -2H, 4N, 1O; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FP
SCANS=2359
ADDUCT=[M+H]+
EXACTMASS=404.256005664063
FORMULA=N/A
SPLASH=splash10-052b-3932000000-2df2d4961faa53f8b0c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.23595	1001.9
55.01836	1059.0
55.05476	4837.3
57.07048	1847.1
57.79443	923.7
59.04964	1016.8
61.47997	996.6
62.36298	1100.9
62.74486	955.4
66.99847	967.0
67.05463	8495.6
69.03384	1868.4
69.07024	10075.6
69.52869	1127.6
70.06547	2966.8
71.01303	1758.2
71.04947	3554.8
72.08113	1783.1
79.05449	5154.6
79.62218	1061.6
81.03366	1364.2
81.07007	17585.7
83.04929	3652.5
83.08575	4167.2
84.88087	1108.8
85.06493	4864.2
86.09654	17216.7
86.66122	1097.0
87.04423	2907.3
87.2252	1176.5
89.02335	2083.6
91.05421	5040.2
91.89207	2486.3
93.06992	16291.1
95.04918	6234.0
95.08559	19888.9
96.08897	1370.4
97.06483	4559.0
97.10128	4275.8
98.09644	20247.9
99.04404	8359.9
99.08051	4617.6
99.09966	2092.9
101.05974	5467.0
103.03902	1276.2
105.06992	9731.3
106.07315	1318.6
107.0491	3256.6
107.08558	18763.3
108.08887	1151.9
109.0648	9701.3
109.10122	17109.6
111.04411	1806.0
111.08051	7349.3
113.0597	1658.7
113.46062	1184.7
114.09136	1496.4
115.03899	3794.3
116.07059	3151.3
117.07005	2705.5
119.08562	16352.0
120.08086	8990.6
121.06468	5803.2
121.08406	1638.7
121.10124	19039.8
123.08041	10278.5
123.11683	8744.1
125.05989	4593.2
125.09612	6558.0
126.05483	1306.2
127.07541	1396.3
127.11143	2440.3
129.05464	2211.7
129.06995	2111.3
130.40387	1299.8
131.08572	8470.7
132.08076	10204.2
133.10124	10486.3
134.09659	12750.3
135.08038	7540.4
135.09982	1927.9
135.11688	11829.7
137.05968	3663.7
137.09613	8277.5
137.13245	3009.4
139.07538	8805.8
139.11172	3960.3
140.44914	1344.7
141.09113	2641.5
143.08559	5785.7
144.08087	9249.7
145.08429	1982.5
145.10118	14732.6
147.08044	3642.4
147.11676	8824.4
149.05991	6319.8
149.09625	5721.0
149.13274	7678.5
151.07539	5100.4
151.11209	5537.5
152.11551	1585.8
153.05443	1705.1
153.09119	4032.1
153.12733	3000.7
155.06438	1119.0
155.08545	3862.8
155.10698	4357.1
157.10129	9550.9
159.0808	1546.7
159.11694	12570.6
160.11972	1552.9
161.0598	3816.6
161.09616	4019.2
161.13271	7032.0
163.07574	2801.8
163.11176	4263.9
163.14813	2076.4
165.05453	1596.5
165.09097	4035.5
165.12738	2706.0
166.08644	1801.9
167.07037	1750.9
167.10689	2741.3
168.10202	2980.5
169.08594	3687.7
169.101	2186.8
169.12215	2044.8
171.11674	5161.2
173.09612	4575.6
173.11732	2165.0
173.13246	8597.5
175.07558	1647.6
175.11186	5645.4
175.14819	4758.1
176.11507	1613.5
177.09103	2341.0
177.12732	3884.4
177.164	2378.4
178.29924	1267.1
179.10696	1468.6
180.10219	1967.5
181.08571	2630.6
181.12248	2873.8
183.11693	4672.8
185.13261	6627.7
186.09131	4730.3
187.11169	2173.8
187.14827	4749.8
188.15202	1348.4
189.11171	1750.1
189.12749	2644.3
189.16353	3049.6
191.10631	3765.7
191.14351	1989.0
193.04953	1689.5
193.10095	1227.7
193.12239	1337.7
193.15863	1584.6
195.06531	3778.1
195.11739	2000.1
195.13817	4069.5
197.13243	6067.0
199.14806	4813.5
201.12747	2387.0
201.1637	4140.0
203.07016	3814.7
205.12291	1810.1
207.13828	4016.8
208.65651	1343.0
209.11737	1946.9
209.13272	4073.1
211.14795	5422.1
212.12833	1863.7
213.12805	2234.7
213.16391	6004.2
215.1431	3091.9
215.17961	1531.6
216.10225	4306.4
217.15964	2118.0
217.16997	6742.4
218.17357	1459.7
221.1328	1506.5
221.15373	3010.8
223.14799	2781.1
223.16997	1379.0
225.16411	6254.1
227.14296	3678.8
227.1796	2460.0
228.10162	2628.3
229.15901	3387.6
231.13829	1628.4
231.17488	2200.8
233.15396	2578.9
233.16455	1856.1
234.14951	1374.2
235.13312	1612.1
235.14833	2507.3
235.16969	1507.4
237.14987	2237.7
237.16365	1673.2
239.17918	2205.5
243.13811	3248.5
243.17395	3287.7
245.15358	2651.1
245.16507	14233.0
246.11247	26837.2
246.16872	2599.8
247.11635	2999.9
247.14684	1334.7
247.16985	1686.9
247.60391	1431.4
249.16402	1465.0
249.18472	1556.6
251.16492	1937.2
251.17928	3305.5
252.18463	1528.6
253.19516	1513.1
255.17403	2664.4
257.15387	2701.0
257.18796	1496.8
261.14825	2756.0
261.16135	1995.9
261.18405	1646.9
263.17953	1609.8
271.16925	3473.7
271.20627	3541.7
273.16049	3222.3
273.18491	2474.8
274.16321	1737.0
275.16333	1906.2
277.21619	2284.5
281.22668	3114.3
287.16425	2004.6
287.20032	1645.1
289.18002	4783.3
289.21649	3118.0
291.19562	2694.1
293.2106	1472.1
297.18472	1760.6
299.20193	1903.5
299.237	11129.3
300.24033	2594.6
305.22681	1779.9
307.22684	2196.3
307.24243	3571.2
311.09116	3232.0
315.1955	1782.9
317.21136	4267.5
317.22748	2312.3
323.23798	2308.7
325.25345	2631.0
327.12372	2103.3
331.08078	2376.2
333.20557	3132.6
333.22186	3098.9
335.21997	6295.0
335.23755	5063.2
341.24796	3137.8
343.26288	1585.3
351.23441	10434.1
351.25354	1971.4
352.23639	3099.4
353.22946	2304.6
353.24939	11235.5
359.19714	2142.3
359.25824	1783.8
369.24329	15781.7
370.24622	4803.7
371.11267	3271.9
371.22443	1988.3
371.2583	8070.3
387.25269	13903.1
388.25522	4214.7
389.26801	4114.5
404.24252	1609.3
405.18805	1912.2
405.27615	2462.9
406.21848	1955.8
406.26166	3480.8
406.29556	2759.8
407.20328	2503.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FQ
PEPMASS=405.26525
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.9861) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FQ
SCANS=2360
ADDUCT=[M+H]+
EXACTMASS=404.257950064726
FORMULA=N/A
SPLASH=splash10-0fri-2974100000-7f2cee81be528d04d80e
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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54.08087	892.7
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67.0547	1860.2
69.0707	2473.3
70.06544	15057.8
71.0862	1206.2
72.08163	6713.0
72.12515	1172.7
79.05502	4323.6
81.03397	1247.1
81.06997	11041.9
83.04985	1279.6
83.08643	1363.4
84.08145	2710.2
84.88924	938.9
85.06544	3892.9
86.09651	23500.2
91.05507	4560.2
93.07083	8309.9
93.74672	1150.1
95.05003	1856.1
95.08562	16452.2
97.06571	2821.6
99.04501	4725.4
99.08124	2667.2
101.06065	2065.5
102.05592	1207.9
105.07022	10181.3
107.05028	6680.4
107.08569	12857.1
108.08973	1405.1
109.06571	2268.0
109.10121	8759.1
111.08128	1744.9
112.15736	1052.1
115.07657	1245.6
116.07173	2577.5
117.07088	1427.8
119.08577	8762.7
120.08118	8098.3
121.06586	4269.0
121.10131	8203.3
122.0277	1702.5
123.08069	7825.4
123.11821	1919.6
125.09747	1501.9
126.0239	6938.8
127.07735	1269.1
129.07118	2064.0
130.05121	1290.5
131.05128	1218.0
131.08575	8080.2
133.06709	1527.3
133.10313	12001.7
135.08223	4688.2
135.11879	6685.6
136.07637	2121.8
137.06097	3316.5
137.09729	3679.0
139.07623	1142.0
139.11372	1160.6
141.071	1542.3
143.08731	5418.3
145.10127	11995.1
147.08182	2531.2
147.11719	12300.8
149.09784	1834.8
149.13412	2329.3
151.04063	1353.6
151.07684	1330.7
151.11371	1722.9
155.0867	3872.9
157.08936	2332.6
157.10335	10594.3
159.11665	13287.0
160.12173	1398.0
161.06116	2487.5
161.09843	5003.9
161.13426	5961.2
163.07646	1734.8
163.11353	4963.3
165.09201	1747.8
167.07034	10746.7
167.10733	3303.4
169.08878	2092.0
169.1032	5337.3
171.11885	5001.5
173.09737	3251.1
173.13463	6051.2
175.07545	20684.2
175.11392	4597.0
175.15039	1337.9
177.1302	1321.4
179.07156	1553.2
179.1078	1949.5
180.10403	1757.0
183.1194	7583.8
185.09996	1479.7
185.13525	6043.8
187.11275	3605.4
187.1503	5582.1
189.09346	1753.6
189.12988	2523.6
191.07207	1873.9
191.10817	1914.5
191.14384	1802.4
193.08629	14273.5
193.12456	2662.4
193.41954	1091.7
195.10414	1302.4
195.1207	5694.8
195.14105	1139.2
197.13541	7131.7
199.11389	1749.7
199.15158	7168.5
199.50468	1194.4
201.13014	2387.4
201.16699	4205.2
202.08687	1489.8
203.07184	1581.3
205.12531	1461.2
207.10323	2042.3
209.08244	3130.6
209.13533	5968.8
211.151	7249.8
212.15396	1434.4
213.12906	1253.7
213.16446	3413.1
215.14449	4691.4
223.15015	2208.7
225.1657	2207.3
227.14655	2774.2
229.12509	1557.6
229.16151	5897.9
235.09834	4510.8
237.16611	1734.4
239.18185	1934.3
241.16083	2124.2
241.19856	6578.4
242.20374	1947.0
243.14084	2463.3
243.17723	2012.1
245.11708	4081.1
245.15697	2371.8
247.17227	1684.9
249.16687	1775.2
251.17923	26719.2
252.18468	10424.9
253.19472	22314.2
254.16336	1368.8
254.20004	2118.8
268.1828	1945.8
269.16254	3501.7
269.18951	48071.2
270.1937	13795.6
271.20526	25202.6
272.21246	5027.4
281.2291	2393.6
287.17007	3708.4
287.19977	47596.9
288.20325	13679.4
289.22067	1605.0
291.21387	2314.0
305.22931	1440.3
309.22485	2005.0
311.20355	1876.9
317.87097	1168.3
323.23993	2598.0
325.22131	1768.3
327.23523	1897.6
329.21631	2312.4
333.22226	8225.5
334.22946	1595.2
335.2424	2592.9
339.23758	1374.5
341.25351	4650.7
342.25385	1563.9
351.23203	31422.1
352.24182	8459.8
353.24716	11977.7
357.24814	2598.5
369.24234	33372.8
370.24545	9449.7
371.26306	6929.4
387.25354	26398.1
388.26401	6660.7
389.19714	1913.6
389.27606	2542.9
405.19131	4543.6
405.22937	13394.6
405.27362	7746.6
406.26627	14748.7
407.20776	10938.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FR
PEPMASS=405.263326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.9841; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FR
SCANS=2361
ADDUCT=[M+H]+
EXACTMASS=404.25602579
FORMULA=N/A
SPLASH=splash10-052r-0459400000-42db1067841bdfb04abd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05599	34.0
81.07067	22.0
82.07558	32.0
86.09708	48.0
91.05194	22.0
95.0837	26.0
97.06263	24.0
99.0811	27.0
106.05186	19.0
109.10152	11.0
115.05577	21.0
120.08289	24.0
123.0784	21.0
123.11892	28.0
125.06099	21.0
126.1267	35.0
129.07037	40.0
131.08899	21.0
133.09845	19.0
134.0674	25.0
135.07159	23.0
135.12221	21.0
137.09792	42.0
144.08975	24.0
145.10457	57.0
146.08803	21.0
147.11946	37.0
149.08167	28.0
155.08559	16.0
156.0976	34.0
157.10419	123.0
159.12192	72.0
159.99644	24.0
163.08887	24.0
163.11374	28.0
165.132	25.0
167.09277	28.0
167.18018	22.0
168.08919	24.0
169.08592	21.0
169.10674	27.0
170.11316	21.0
170.96909	19.0
171.11806	28.0
171.13942	18.0
173.11819	25.0
174.10019	23.0
175.0755	25.0
175.11076	41.0
177.13385	30.0
179.07549	20.0
181.10156	23.0
183.04219	21.0
183.11789	41.0
185.13678	43.0
187.08461	18.0
187.13646	30.0
189.09499	19.0
189.16402	33.0
191.10686	56.0
191.13846	16.0
192.1041	31.0
193.11191	17.0
193.1418	21.0
195.10466	25.0
195.13205	20.0
196.11823	17.0
197.10388	21.0
197.13448	55.0
198.54185	17.0
199.15421	23.0
202.13277	28.0
207.12489	39.0
209.1312	128.0
210.13699	18.0
211.15179	47.0
213.13354	19.0
213.16356	17.0
215.09552	39.0
215.14249	39.0
216.90822	19.0
217.09525	22.0
217.47113	11.0
219.13748	30.0
221.13551	28.0
221.18695	26.0
223.14177	33.0
225.16402	42.0
229.14874	21.0
231.13817	19.0
235.13666	28.0
235.17149	23.0
237.15186	28.0
239.1329	24.0
241.12639	29.0
241.15819	44.0
242.16296	41.0
243.1086	22.0
243.16376	71.0
244.18288	29.0
245.15524	49.0
247.17349	22.0
248.14842	22.0
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251.15033	22.0
251.18431	34.0
252.18385	18.0
253.15549	76.0
253.19389	35.0
254.16566	18.0
255.17897	17.0
259.13385	25.0
259.16641	21.0
260.12778	22.0
260.14871	19.0
261.18301	22.0
263.20401	18.0
268.17859	34.0
269.07452	24.0
269.19199	39.0
269.65768	21.0
271.16809	66.0
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273.17657	28.0
275.14349	22.0
275.17017	42.0
276.18481	24.0
279.23474	31.0
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285.13568	18.0
290.12726	21.0
293.18945	44.0
297.19009	41.0
305.23218	20.0
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310.1983	42.0
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315.19815	17.0
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322.19305	30.0
323.23502	28.0
325.20905	35.0
325.24631	17.0
327.2366	42.0
332.16379	24.0
333.22321	134.0
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335.22403	41.0
336.21573	19.0
339.24628	29.0
340.24323	19.0
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343.23932	35.0
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350.17496	13.0
351.15778	15.0
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352.23822	27.0
352.71463	31.0
353.17908	22.0
353.24579	118.0
354.24417	34.0
355.22095	12.0
355.26511	20.0
355.771	21.0
358.1087	42.0
358.88348	18.0
359.15964	30.0
361.20633	24.0
362.25253	33.0
363.25742	16.0
367.14139	20.0
367.22476	52.0
369.18973	26.0
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370.2467	59.0
370.34961	17.0
371.25272	156.0
371.3064	23.0
372.26602	46.0
373.26086	20.0
375.22577	16.0
376.63638	16.0
378.26349	19.0
385.2403	20.0
386.23639	41.0
386.26404	20.0
387.18826	25.0
387.25134	370.0
388.25537	153.0
389.17221	33.0
389.21078	16.0
389.26779	311.0
390.25629	22.0
392.24054	17.0
393.19827	26.0
394.64108	25.0
395.21423	20.0
399.55801	22.0
402.41574	18.0
402.72269	19.0
403.18066	33.0
403.24304	151.0
404.02475	18.0
404.15637	20.0
404.21762	37.0
404.26941	18.0
404.30191	18.0
405.19812	65.0
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406.16614	15.0
406.17917	23.0
406.21851	28.0
406.263	151.0
407.2052	23.0
407.28241	205.0
407.32629	21.0
408.13327	47.0
408.21548	33.0
408.28372	82.0
408.32849	39.0
409.21115	49.0
409.25128	39.0
410.99945	22.0
445.2319	19.0
467.24911	19.0
478.19141	16.0
480.29065	20.0
481.77609	25.0
490.29025	27.0
491.64502	25.0
503.28427	18.0
591.31683	13.0
1041.36975	41.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FS
PEPMASS=405.263449
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FS
SCANS=2362
ADDUCT=[M+H]+
EXACTMASS=404.256148781402
FORMULA=N/A
SPLASH=splash10-0lei-2945100000-e948e795aa248858539a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01846	1264.1
55.05468	10033.2
57.07045	1364.7
60.04478	1245.9
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69.07018	12886.5
70.0653	1951.2
71.04935	7561.9
71.08593	5570.7
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81.03362	2086.0
81.07001	44639.8
82.07338	1509.5
83.04908	7740.2
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84.08089	2272.6
85.02856	1483.6
85.0648	19465.0
86.05979	2611.2
86.09641	7141.1
87.04411	3113.4
91.05423	11997.0
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94.07315	2490.4
95.04891	2878.2
95.08546	57773.8
96.08887	5991.1
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97.10113	6542.3
99.04391	13430.1
99.08061	12239.4
101.05958	13938.7
105.06983	30556.6
105.15936	1452.7
106.07296	2016.9
107.04905	9512.5
107.08551	35628.3
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109.10114	29102.8
111.0439	6179.9
111.08055	16768.8
112.08381	1586.2
113.05937	5067.5
113.09678	2085.3
115.03881	3208.5
115.07584	2749.8
117.06969	7966.1
118.05001	1765.4
119.08546	37348.3
120.08878	2884.4
121.06512	13252.0
121.10114	30395.6
121.7534	1297.1
122.10458	2157.8
123.04336	1753.6
123.08039	25961.8
123.11656	12280.3
124.08337	2438.8
125.02325	1544.8
125.05969	4968.8
125.09596	8932.9
126.09152	11040.9
127.0751	2502.6
127.11228	1465.5
129.05453	1739.6
129.06976	2905.6
131.08539	20596.0
132.08861	2916.8
133.06482	3330.2
133.10097	33705.9
134.10471	2121.3
135.08012	17861.5
135.11659	20841.8
137.05956	7419.4
137.09584	14414.4
139.07521	14242.7
139.11195	7196.7
141.09071	3261.7
143.08533	20166.9
145.06433	2121.4
145.10112	30709.8
146.02701	1807.2
146.10425	6475.0
147.08012	8998.1
147.11665	34382.0
148.12025	5133.5
149.05966	1499.2
149.09613	14047.8
149.13231	9469.2
151.07542	10194.2
151.1114	11711.1
153.09099	7281.0
153.1283	1554.1
155.07224	2292.1
155.08525	18558.2
155.10648	3016.4
156.08978	2474.0
157.0873	3924.8
157.10104	32451.9
158.10524	3189.8
159.08049	10323.8
159.10408	1860.1
159.11667	33874.6
160.08365	1371.8
160.12006	6153.9
161.09602	16179.4
161.13249	20524.0
162.13603	1654.1
163.07523	2526.5
163.1118	12796.6
163.14789	3089.5
165.09114	7233.9
165.12747	4357.4
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405.18521	38633.8
405.26401	64500.2
406.18472	2963.2
406.21716	2094.1
406.26001	24259.0
END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FT
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280.11755	4844.1
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370.24802	3316.4
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387.25424	6071.8
388.28436	6683.6
405.26379	3118.0
406.26779	1431.3
406.29456	21188.3
END IONS

BEGIN IONS
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PEPMASS=405.263617
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FU
SCANS=2364
ADDUCT=[M+H]+
EXACTMASS=404.25631711
FORMULA=N/A
SPLASH=splash10-0pbi-0579300000-157f53000e0b50f13a61
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FV
PEPMASS=405.263695
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FV
SCANS=2365
ADDUCT=[M+H]+
EXACTMASS=404.25639522
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INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FW
PEPMASS=405.263646
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.9844; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FW
SCANS=2366
ADDUCT=[M+H]+
EXACTMASS=404.25634612
FORMULA=N/A
SPLASH=splash10-0ldi-0349200000-c90bc2339af037960eb0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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655.20221	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003FX
PEPMASS=405.263762
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.9846; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FX
SCANS=2367
ADDUCT=[M+H]+
EXACTMASS=404.256461680233
FORMULA=N/A
SPLASH=splash10-0api-2933000000-c1ffddc5da90fcba3562
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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406.29489	15133.8
407.20312	937.0
407.29721	1026.2
430.12711	966.7
434.73993	890.1
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BEGIN IONS
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357.1308	2900.0
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387.25281	37173.5
405.11209	3318.6
405.18625	4572.8
405.26724	7210.9
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003FZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003FZ
SCANS=2369
ADDUCT=[M+H]+
EXACTMASS=404.25690871
FORMULA=N/A
SPLASH=splash10-0550-1789200000-81e04c15020688299130
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003G0
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138.0999	2211.5
139.07565	5315.7
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141.09106	1728.4
141.55798	1299.3
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143.08585	9820.4
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148.1205	1716.7
149.06029	2004.9
149.09639	4461.5
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163.07571	1498.5
163.11217	7895.1
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165.05499	1594.6
165.09138	6330.3
165.1275	2606.3
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168.06548	1182.2
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169.10109	6265.1
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195.10271	1756.8
195.11707	4973.9
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199.11226	1987.9
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275.16385	1779.1
275.20023	1396.3
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288.168	4734.9
289.21677	3780.2
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297.22159	3446.9
299.20068	2512.2
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300.2413	3272.3
301.18045	5431.9
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307.22791	3496.8
307.24396	1441.7
313.1803	5082.1
315.19608	2819.1
316.19907	2340.7
317.21152	3081.2
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323.23792	12344.9
324.24023	2668.2
325.2533	1602.0
327.19592	1870.4
328.20111	1455.1
333.2063	4363.4
333.22256	4448.1
334.20883	2381.1
335.18555	1331.5
335.22177	4824.4
335.23911	3039.5
341.24875	6188.9
344.189	1932.4
351.2142	2257.5
351.23392	9011.4
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353.24951	14815.9
355.19061	1326.4
359.19785	6543.8
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369.24365	31660.7
370.10229	2025.8
370.24689	9292.0
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375.19247	4005.7
387.25372	22501.2
388.25653	6929.5
405.26248	6857.5
405.44226	1304.7
406.25977	2741.4
407.20493	5598.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003G1
PEPMASS=405.264318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.9851; sirius atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003G1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003G1
SCANS=2371
ADDUCT=[M+H]+
EXACTMASS=404.25701802
FORMULA=N/A
SPLASH=splash10-0w29-0978000000-b127f9be42e98e0aba24
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.08329	88.0
109.10422	106.0
119.08716	144.0
121.1012	154.0
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187.14821	112.0
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241.12804	81.0
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255.21208	91.0
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281.23022	102.0
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317.22476	110.0
323.24106	177.0
325.25952	136.0
333.21991	100.0
335.24088	199.0
341.24539	122.0
343.267	119.0
351.23502	241.0
353.24591	677.0
354.24548	89.0
371.25739	162.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003G2
PEPMASS=405.264545
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.9853; sirius atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003G2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003G2
SCANS=2372
ADDUCT=[M+H]+
EXACTMASS=404.25724537
FORMULA=N/A
SPLASH=splash10-0abi-0549300000-b26b9f8cdf6693b69aba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06628	25.0
87.04136	30.0
93.06723	15.0
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109.06242	20.0
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113.05894	31.0
119.08513	93.0
121.10118	21.0
123.08243	28.0
125.09631	28.0
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127.07531	27.0
130.07031	27.0
130.13986	27.0
131.0876	53.0
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133.09851	68.0
135.11784	34.0
139.07237	22.0
141.06938	25.0
143.03529	23.0
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163.11351	46.0
163.1449	34.0
167.09392	23.0
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186.14034	55.0
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187.68279	16.0
191.10728	74.0
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196.51216	31.0
196.59766	18.0
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200.10965	26.0
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211.16595	32.0
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253.14427	21.0
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323.16376	29.0
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355.20084	23.0
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363.14752	21.0
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369.15814	25.0
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370.26001	40.0
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373.27383	193.0
378.64777	28.0
385.22504	17.0
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386.26706	17.0
387.25537	396.0
387.7868	14.0
388.26447	37.0
389.23941	20.0
389.2753	134.0
390.26529	38.0
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403.15723	50.0
403.2305	64.0
404.19574	31.0
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405.17075	420.0
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406.1059	26.0
406.18008	60.0
406.26862	70.0
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407.15488	25.0
407.22714	31.0
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407.29303	40.0
407.72116	45.0
408.25073	54.0
409.18582	22.0
409.22464	55.0
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433.32687	18.0
464.19348	21.0
479.082	18.0
513.24298	13.0
607.45862	19.0
622.22192	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003G3
PEPMASS=405.264879
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=42.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 9.9857; sirius atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003G3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003G3
SCANS=2373
ADDUCT=[M+H]+
EXACTMASS=404.25757894
FORMULA=N/A
SPLASH=splash10-0q2i-1759200000-1998fb4e25b43284f831
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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88.9556	33.0
91.0558	52.0
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101.06319	28.0
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113.05894	24.0
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120.08714	36.0
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123.08456	84.0
125.06197	30.0
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131.08591	126.0
133.05708	33.0
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140.03571	39.0
142.07787	22.0
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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PEPMASS=405.315814
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 10.0366; sirius atomic difference: 6C, 2H, -4O; buddy atomic difference: 6C, 2H, -4O); spectral match to CCMSLIB00005465043, "methyl (4R,E)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoate" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003G6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003G6
SCANS=2376
ADDUCT=[M+H]+
EXACTMASS=404.3085143827741
FORMULA=N/A
SPLASH=splash10-0a4i-2931000000-1c6694336a4342d01b1f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05482	13684.9
57.07056	3381.4
65.97466	3648.9
67.05489	11461.7
69.07043	38056.4
71.04943	2062.9
71.08588	1470.1
79.05463	5652.2
81.07037	38431.6
82.07363	1903.1
83.08603	13136.7
85.0653	2783.3
91.05449	7467.8
93.0703	28732.6
95.08591	70919.5
97.06505	7823.2
97.10143	8220.6
99.08064	9514.2
105.07018	28946.5
107.0858	52497.6
108.08971	2033.3
109.0648	1840.0
109.09398	3267.6
109.10143	87668.4
110.10496	3312.6
111.08056	3308.9
111.11685	2286.5
114.09188	3315.7
117.0701	5582.9
119.08566	55152.6
120.08927	2263.0
121.1013	49835.0
122.10484	2208.6
123.08053	7586.8
123.11703	24169.7
124.12085	1655.4
125.0961	8152.7
131.08565	21801.6
133.1012	65621.8
134.10451	2799.4
135.08022	9497.8
135.11671	31924.9
137.09601	6464.7
137.1324	9021.1
143.08513	14592.8
145.10107	42531.8
146.10414	2378.0
147.07965	1823.0
147.11685	40173.7
148.11951	2272.7
149.09612	3180.0
149.13249	18359.0
151.11197	7219.4
151.14897	2457.3
155.08537	8300.4
157.10114	30033.1
158.10507	1841.6
159.11679	47137.8
160.12149	2336.6
161.09595	2296.7
161.13252	44228.9
162.13542	1589.1
163.11165	8435.2
163.14824	11198.3
165.12735	5496.5
169.10088	15605.5
170.10472	1628.9
171.11655	33900.5
173.13229	44173.5
174.13573	1717.8
175.11223	2756.6
175.1481	35381.8
177.1275	8266.2
177.1637	8365.7
179.14313	3235.8
181.10121	1846.3
183.11673	27632.3
184.12216	1814.7
185.09674	2005.6
185.1324	41508.0
186.13661	3387.9
187.14816	48901.1
188.15131	4450.3
189.12737	6270.8
189.16351	12948.2
189.44931	1494.3
191.14294	6680.1
193.10262	1992.9
193.15929	1685.0
195.11702	8474.7
196.12352	1487.7
197.13245	26995.7
198.13676	2588.8
199.14809	51423.7
200.1523	8144.6
201.1273	9883.2
201.16365	43790.9
202.16745	2591.2
203.14331	7174.2
203.1792	11090.5
205.15912	6424.7
209.1322	12151.0
210.13908	1565.1
211.14836	22926.5
212.11905	3405.9
212.15302	2353.3
213.16391	21857.6
214.16824	2248.9
215.14444	10859.8
215.17926	15954.4
217.15903	5624.0
219.2372	1510.4
221.13345	2894.6
223.14787	12240.1
225.12848	1777.9
225.16356	19791.8
226.16885	1997.9
227.14355	1923.8
227.17914	17320.1
229.15878	3527.4
229.19498	3552.6
231.17418	6472.5
235.14931	2714.8
237.16367	14348.0
238.16789	2391.9
239.1794	20044.2
240.18271	1762.8
241.15836	1876.6
241.19498	8555.4
243.17448	5129.4
245.19054	3402.2
249.16286	6749.3
251.17882	11901.1
253.15808	2122.0
253.16898	1575.2
253.19473	21979.9
254.20001	6213.6
255.1752	3581.0
255.21031	8182.7
257.18991	2755.8
261.16388	5516.0
263.17911	3551.3
265.19492	9461.3
267.17773	4316.8
267.21063	20692.3
268.21597	2243.1
269.19101	6497.2
269.22668	2031.1
271.20447	3484.0
275.17868	1894.4
277.19476	2173.7
279.20999	11261.0
280.216	2479.4
281.19141	2691.6
281.22565	8323.4
282.08548	2415.3
283.20538	7395.2
285.22076	2159.6
289.19421	1954.4
291.20963	2345.2
292.21536	1926.4
293.19302	2702.6
293.22668	6461.7
295.20468	6363.2
297.22144	6713.8
303.21021	1462.4
305.22534	5746.5
307.2067	2970.3
307.24268	6330.7
308.24527	2199.0
309.22345	3441.1
309.25598	2577.0
311.23672	3260.2
317.2262	6341.8
319.24371	12679.4
320.24463	1957.6
321.22159	6015.6
321.2561	2346.0
323.23706	3208.1
325.25162	2646.5
335.23608	11260.9
336.2428	3239.1
337.1405	1979.8
337.25253	2031.3
345.25668	2674.6
347.27203	1698.2
349.25128	11941.3
361.28833	1589.1
362.2605	3477.6
363.267	17552.9
363.30609	2175.4
377.28152	3308.6
387.3056	17587.0
390.2887	1702.3
405.31482	95172.2
406.31815	23345.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003G7
PEPMASS=405.316018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 10.0368; sirius atomic difference: 6C, 2H, -4O; buddy atomic difference: 6C, 2H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003G7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003G7
SCANS=2377
ADDUCT=[M+H]+
EXACTMASS=404.308718233291
FORMULA=N/A
SPLASH=splash10-0a4i-3930100000-8891e6f79f7b0ac3bf1a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05474	8002.0
55.96095	1177.6
57.07035	8030.6
62.29299	1087.2
66.98095	939.6
67.05462	5860.0
69.07021	20133.7
69.35064	1013.0
71.04957	1304.7
71.08579	5428.2
79.05451	3591.5
81.07001	20172.8
83.08569	29291.5
83.34842	1313.6
85.10108	1523.1
91.05423	2752.6
92.9577	1272.3
93.06986	12591.1
95.04943	1965.2
95.08554	32028.2
97.0648	2305.4
97.10099	7141.5
103.03085	1101.0
105.06998	12610.8
107.08546	21320.0
109.06494	2190.8
109.09411	2380.4
109.10118	23397.6
111.11681	1689.4
117.06973	1361.4
119.08557	14603.7
121.06467	6309.1
121.10114	20960.7
123.08031	3153.8
123.11672	11216.2
125.05946	1486.8
125.09602	1407.0
126.83214	1096.6
127.11176	1422.2
129.06973	2428.3
131.08565	8643.6
133.06525	1568.3
133.10118	15060.7
135.08034	4289.8
135.11678	13999.4
137.09612	2736.1
137.13243	6643.4
143.08549	6178.2
145.10107	14878.0
147.08034	3541.9
147.11682	14741.3
149.09671	1507.9
149.13243	12279.2
151.11179	1729.9
151.14836	2434.3
155.08569	5108.3
157.10101	12071.3
159.11682	16892.2
161.09627	2935.5
161.13248	11321.0
163.11311	1359.2
163.14824	10151.8
165.02206	1584.1
165.16377	1773.5
169.10136	5008.9
170.11075	1431.4
171.08008	2519.0
171.11694	20346.8
173.09602	4947.4
173.1326	15174.9
175.1123	2404.3
175.14799	14708.8
177.1635	11190.6
181.10092	1907.8
183.1165	6791.9
185.13243	24181.5
187.11185	2247.5
187.14807	25786.9
189.09093	1493.3
189.1635	7059.9
191.17911	3344.2
193.15903	1454.7
195.11728	4999.5
197.13272	6814.6
199.11105	2991.1
199.1481	11868.5
201.12727	1777.7
201.16382	20360.1
203.1431	3160.3
203.1801	5611.6
205.15875	1535.9
205.19568	2153.6
207.11627	1835.1
209.13252	5067.3
210.13977	1251.0
211.14732	7596.3
213.12944	2798.8
213.16409	12371.6
215.1433	2565.1
215.18022	6125.5
217.15913	1887.0
217.19563	2410.2
219.20837	1403.8
221.1335	3070.4
223.14819	4527.0
225.12816	2608.8
225.16435	4950.9
227.14397	2718.1
227.17979	4643.7
229.19595	1700.4
231.17561	1454.4
235.14795	3172.8
237.16452	3697.7
237.51385	1450.6
239.1429	2700.0
239.17934	5120.4
241.15851	2858.7
241.1954	4678.3
243.17476	1471.2
249.16431	4347.7
251.18028	4150.0
253.15936	1781.7
253.1945	4343.0
255.21121	4589.9
263.17999	3159.7
265.19553	2648.6
267.17502	4779.6
267.21027	2177.7
269.19034	6415.7
269.22498	2193.5
271.20456	1705.8
277.19562	1590.6
279.21121	2598.7
281.19153	2321.6
281.22693	3925.5
283.2067	4018.3
283.24023	1961.7
291.20959	2089.9
295.20688	2852.6
295.24002	1727.5
297.22171	1803.8
305.22708	2804.0
309.22226	5257.7
309.25436	1400.7
323.23846	5861.7
363.3031	1684.4
365.28146	1678.9
365.32245	1957.1
379.33649	3883.0
387.66235	1383.0
389.32294	12425.7
407.33109	98006.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003G8
PEPMASS=405.350896
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 10.0717; buddy atomic difference: 7C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003G8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003G8
SCANS=2378
ADDUCT=[M+H]+
EXACTMASS=404.343595948163
FORMULA=N/A
SPLASH=splash10-0a4i-3930000000-a9c1e440278700831625
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.20406	1115.3
54.64523	879.7
55.05495	3284.2
57.07074	1666.4
63.55745	984.0
65.05501	948.7
66.41638	998.2
67.05493	6927.2
69.07059	7903.1
71.72292	1110.0
79.0547	3852.5
79.47104	963.5
81.03403	14259.6
81.07046	18288.7
82.72692	1170.1
83.04967	2148.8
83.08602	4463.9
85.06514	1635.3
91.05434	2279.1
93.07035	12974.3
95.04952	13859.1
95.08592	28710.1
97.06513	1998.1
97.10168	2629.6
99.04412	1054.2
101.05973	1657.9
105.07012	13721.5
106.07273	1007.2
107.08578	21541.5
109.06499	2465.6
109.10152	23775.4
111.11715	1770.7
111.73902	982.8
117.07054	2415.9
119.08566	16580.4
121.10127	19504.9
123.08084	1346.2
123.11686	8944.8
129.07008	2212.7
131.08524	6602.2
133.10114	17856.4
135.08047	3576.3
135.11676	13184.0
137.09589	1650.6
137.13271	3195.9
143.08548	3511.8
145.10133	15470.0
147.11685	14754.3
149.09615	1708.2
149.1324	10156.3
153.84523	982.9
155.08633	1514.5
157.10109	7725.3
158.10815	1120.3
159.11664	16582.4
161.09564	1617.5
161.13226	10758.2
163.1124	2589.0
163.14803	6865.3
169.10124	3037.2
171.11703	7762.8
173.09683	1139.8
173.13235	13136.0
175.11273	1097.4
175.14799	7228.6
177.12801	2737.0
177.16388	6614.5
183.11711	3831.1
185.13274	8549.5
187.14835	10565.1
189.16335	9059.9
191.1799	3129.6
195.13849	1067.9
197.13232	4544.6
199.14807	11560.7
201.16331	13628.9
201.18187	1468.7
203.17902	7184.6
205.19627	1030.5
207.13707	1183.0
209.1326	1743.1
211.14854	2964.8
213.16379	7757.9
215.14316	1482.0
215.17921	7594.4
217.19565	2680.8
223.14912	1601.1
225.16388	4085.2
227.17831	6095.8
229.19478	5044.5
237.16589	1034.2
239.18042	2725.9
241.1954	5863.4
243.21152	5785.7
251.17903	1363.4
253.19485	4284.2
255.21039	5483.9
267.21054	6036.2
269.22705	4489.9
279.21021	1506.8
281.22473	5130.4
283.24207	1427.0
293.22632	1851.6
295.24124	5651.1
297.25964	1156.4
305.22623	2375.4
307.24313	1302.1
309.25827	1308.8
311.27383	1603.8
321.25748	1573.3
323.23602	2377.2
335.27411	2455.9
341.17038	2054.6
341.2486	4319.4
349.28787	2549.4
351.23254	1900.4
369.2413	1633.0
405.35284	31533.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003G9
PEPMASS=406.299932
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 11.0207; sirius atomic difference: -5C, 1H, 5N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003G9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003G9
SCANS=2379
ADDUCT=[M+H]+
EXACTMASS=405.29263206
FORMULA=N/A
SPLASH=splash10-0a4i-0977300000-1e09689b004fd54f7baa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.88506	128.0
94.03963	260.0
95.09246	356.0
96.0887	236.0
97.0666	264.0
107.08772	368.0
109.10131	392.0
111.0778	160.0
116.08307	136.0
119.08342	400.0
121.10407	276.0
123.08138	196.0
123.11536	268.0
125.081	136.0
125.98631	168.0
131.08435	272.0
133.10158	360.0
135.11462	188.0
137.13258	232.0
139.07848	204.0
139.10913	208.0
142.04672	272.0
145.10146	172.0
147.11642	444.0
149.00868	232.0
150.06976	204.0
151.07608	1316.0
152.08028	204.0
153.02443	140.0
154.23067	160.0
155.04242	208.0
155.08455	228.0
156.04269	212.0
157.06116	148.0
157.0869	260.0
159.11234	284.0
159.13562	188.0
161.13527	240.0
163.11435	148.0
164.08167	212.0
165.10297	128.0
165.16434	316.0
166.12488	248.0
168.05171	196.0
171.0708	256.0
172.49501	228.0
172.99199	132.0
173.08824	188.0
174.98572	248.0
175.14832	160.0
177.09114	268.0
177.12231	144.0
179.00096	156.0
179.03326	152.0
183.0065	188.0
184.59029	160.0
184.92574	172.0
187.14618	184.0
188.05663	192.0
188.08392	220.0
188.99391	168.0
189.16557	220.0
191.10529	588.0
191.17253	212.0
192.10927	260.0
193.01511	180.0
193.04552	240.0
195.43924	124.0
195.52271	184.0
199.15338	240.0
200.00906	168.0
201.1619	152.0
202.16521	188.0
203.04904	200.0
203.09724	120.0
203.11711	152.0
203.15398	164.0
203.17778	220.0
205.12115	132.0
207.05017	220.0
208.13913	152.0
209.09097	192.0
209.19202	180.0
212.04272	240.0
217.10942	224.0
217.15308	268.0
217.19153	176.0
219.16994	184.0
220.12854	244.0
226.16347	152.0
231.14699	140.0
231.17725	192.0
233.0845	252.0
233.18478	236.0
238.174	192.0
241.19041	208.0
243.13535	144.0
245.02577	140.0
245.14417	228.0
245.18779	132.0
250.03558	192.0
251.03731	120.0
253.21146	244.0
254.05772	232.0
255.13104	132.0
257.04831	200.0
257.22702	148.0
262.25629	176.0
265.98227	188.0
268.07993	120.0
271.01407	160.0
272.21127	276.0
273.138	184.0
275.1778	144.0
277.00317	144.0
279.1105	184.0
281.17651	504.0
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BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
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SMILES=N/A
INCHI=N/A
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PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GB
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GC
PEPMASS=407.277403
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 11.9982; sirius atomic difference: -4C, -6H, 2B, 2F, 4N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GC
SCANS=2382
ADDUCT=[M+H]+
EXACTMASS=406.27010257
FORMULA=N/A
SPLASH=splash10-0012-0696200000-276eda9fc323b01c8c5e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GD
PEPMASS=407.279366
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 12.0002; sirius atomic difference: 1C; buddy atomic difference: 1C); spectral match to CCMSLIB00005465275, "(4R)-4-((1R,3S,5S,7R,9S,10S,12S,13R,14S,17R)-1,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GD
SCANS=2383
ADDUCT=[M+H]+
EXACTMASS=406.27206605
FORMULA=N/A
SPLASH=splash10-0zfv-0895000000-5226f014ee35bf5130c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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352.22891	151.0
353.24738	7645.0
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369.24298	390.0
371.25812	1989.0
372.26108	291.0
387.24759	90.0
389.26846	234.0
411.32074	133.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GE
PEPMASS=407.278199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 11.999; sirius atomic difference: 1C; buddy atomic difference: 1C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GE
SCANS=2384
ADDUCT=[M+H]+
EXACTMASS=406.27089946
FORMULA=N/A
SPLASH=splash10-05g0-0439100000-ff5110005e5d22b52011
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1168.57544	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GF
PEPMASS=407.278559
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
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DATACOLLECTOR=helenamrusso
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SPECTRUMID=GNPS2LIB000000003GF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GF
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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PEPMASS=407.278583
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GG
SCANS=2386
ADDUCT=[M+H]+
EXACTMASS=406.27128297
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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405.63483	14.0
406.10098	20.0
406.19803	56.0
406.25858	48.0
406.3251	142.0
407.19284	36.0
407.25	57.0
407.2746	99.0
407.34412	39.0
407.38861	16.0
408.19543	15.0
408.31497	16.0
409.16705	19.0
409.20172	13.0
409.22842	41.0
409.73514	34.0
410.21576	54.0
410.26068	16.0
411.03894	34.0
428.78195	30.0
501.27902	20.0
537.27856	16.0
548.32532	13.0
605.42798	18.0
613.26483	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GH
PEPMASS=407.27862
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 11.9994; sirius atomic difference: -4C, 2N, 2O; buddy atomic difference: 1C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GH
SCANS=2387
ADDUCT=[M+H]+
EXACTMASS=406.27131953
FORMULA=N/A
SPLASH=splash10-0a4i-0679500000-ec5abfc64a7353258fd7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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519.21271	16.0
532.13275	16.0
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537.23853	16.0
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666.33972	23.0
678.41943	14.0
680.55896	23.0
702.41998	13.0
737.90979	18.0
1268.34375	14.0
1836.77881	28.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GI
PEPMASS=407.279815
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 12.0006; sirius atomic difference: 1C); spectral match to CCMSLIB00005465451, "(R)-4-((3R,5R,6R,7S,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GI
SCANS=2388
ADDUCT=[M+H]+
EXACTMASS=406.27251459
FORMULA=N/A
SPLASH=splash10-0k92-0953000000-c1cb65b3c30f8b5e5e86
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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45.89305	140.0
46.15785	128.0
46.74419	112.0
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48.54066	112.0
50.04787	152.0
50.36677	116.0
51.67828	116.0
54.27846	116.0
55.03225	116.0
56.68349	108.0
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61.51021	148.0
62.53904	120.0
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70.63097	120.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GJ
PEPMASS=407.278909
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 11.9997; sirius atomic difference: 1C; buddy atomic difference: 1C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GJ
SCANS=2389
ADDUCT=[M+H]+
EXACTMASS=406.27160873
FORMULA=N/A
SPLASH=splash10-0zmi-0359100000-df13cff457bfdaafad4b
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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410.30243	17.0
446.22449	25.0
489.25348	19.0
528.19507	17.0
539.7818	34.0
578.06561	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GK
PEPMASS=407.279113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 11.9999; sirius atomic difference: 1C; buddy atomic difference: 1C); spectral match to CCMSLIB00005465138, "(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GK
SCANS=2390
ADDUCT=[M+H]+
EXACTMASS=406.27181344
FORMULA=N/A
SPLASH=splash10-0w29-0976000000-46444489be6468e8f673
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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355.25793	230.0
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371.25861	702.0
372.26611	135.0
389.26874	90.0
409.21719	89.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GL
PEPMASS=407.27973
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=43.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 12.0005; sirius atomic difference: 1C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GL
SCANS=2391
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EXACTMASS=406.27243027
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SPLASH=splash10-009i-0769100000-b5308b6b7993d2b0feae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GM
PEPMASS=407.279881
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 12.0007; sirius atomic difference: 1C); spectral match to CCMSLIB00005464785, "(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GM
SCANS=2392
ADDUCT=[M+H]+
EXACTMASS=406.27258113
FORMULA=N/A
SPLASH=splash10-0zfv-0899000000-189800423e5f2c69f1e1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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147.1176	357.0
157.1015	190.0
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351.23087	361.0
352.23804	91.0
353.24915	1502.0
354.24976	429.0
355.25436	127.0
369.24524	243.0
371.25684	503.0
372.25284	138.0
389.26913	153.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GN
PEPMASS=407.279934
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=43.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 12.0007; sirius atomic difference: -4C, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GN
SCANS=2393
ADDUCT=[M+H]+
EXACTMASS=406.27263399
FORMULA=N/A
SPLASH=splash10-0fki-0549100000-52447e453ad72051c86b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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INCHIAUX=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GP
PEPMASS=407.280386
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=43.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GR
PEPMASS=407.2811
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 12.0019; sirius atomic difference: 1C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GR
SCANS=2397
ADDUCT=[M+H]+
EXACTMASS=406.2737999
FORMULA=N/A
SPLASH=splash10-0uki-0769410000-447e05fbbc0a16dca766
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GS
PEPMASS=407.281193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 12.002; sirius atomic difference: 1C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GS
SCANS=2398
ADDUCT=[M+H]+
EXACTMASS=406.27389293
FORMULA=N/A
SPLASH=splash10-0pbi-0659300000-6ed148d95af466a7e030
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GT
PEPMASS=407.281331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000003GT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GT
SCANS=2399
ADDUCT=[M+H]+
EXACTMASS=406.27403127
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GU
PEPMASS=407.281638
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GU
SCANS=2400
ADDUCT=[M+H]+
EXACTMASS=406.27433801
FORMULA=N/A
SPLASH=splash10-0pb9-0898400000-a910325ba930ac54553b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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695.42218	17.0
695.48456	25.0
696.3858	24.0
708.40973	15.0
1043.04419	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GV
PEPMASS=407.331268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 12.0521; sirius atomic difference: 6C, 4H, -4O; buddy atomic difference: 6C, 4H, -4O); potential ISF/adduct/isotope; spectral match to CCMSLIB00004704781, Methyl Deoxycholate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GV
SCANS=2401
ADDUCT=[M+H]+
EXACTMASS=406.3239676873
FORMULA=N/A
SPLASH=splash10-0ab9-2930000000-ac4dfc4ed15b20ba8f8c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05497	36105.9
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91.05464	24827.5
93.07043	86838.1
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283.2063	16317.4
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291.21082	6147.1
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295.2074	8746.1
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297.2211	21862.6
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307.24341	6644.6
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315.39746	4026.6
319.24243	23164.6
320.24756	4770.6
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323.23749	17853.1
325.25235	8269.6
333.25647	7373.6
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337.25208	28731.5
349.29034	14237.6
351.26917	31630.3
363.30707	5523.8
364.27695	4490.7
365.28265	16356.4
379.29871	14781.8
389.32086	67239.5
390.32434	8092.7
407.33069	207534.6
408.3353	41760.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GW
PEPMASS=407.330481
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 12.0513; sirius atomic difference: 6C, 4H, -4O; buddy atomic difference: 6C, 4H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GW
SCANS=2402
ADDUCT=[M+H]+
EXACTMASS=406.323181085839
FORMULA=N/A
SPLASH=splash10-0a59-3930100000-707c063fd696a5b55816
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.64834	1073.8
55.05474	9912.0
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65.60712	980.5
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75.62713	1006.1
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91.0543	4577.4
93.06993	13396.4
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97.0647	2638.1
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98.98449	6056.6
105.06996	9685.6
107.04918	15285.8
107.08546	19794.1
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117.07059	1824.3
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121.10111	16372.1
123.08026	1957.0
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125.13305	1133.7
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203.10603	1454.2
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207.11678	2807.6
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225.12762	5027.7
225.16318	3737.3
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229.12201	3613.7
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235.14868	3523.4
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239.14363	2324.7
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241.19505	1785.1
243.1395	1966.9
243.21027	1662.6
244.24457	1474.6
247.14818	1941.3
249.1636	3208.4
251.14322	2537.7
251.17966	3679.8
253.15877	8728.1
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255.13741	9610.9
255.21051	2219.3
257.19199	1432.6
263.14352	2413.4
265.15881	5466.7
265.19659	1718.6
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268.18298	2242.9
269.15387	3535.8
269.19125	3402.0
269.22488	2066.0
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281.15256	3745.8
281.22495	1679.9
283.16989	2885.8
283.20544	2734.9
293.1893	1825.5
295.20529	1524.7
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297.18521	1810.7
305.19086	2350.2
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309.22107	1866.1
323.20142	2552.5
323.2366	3266.5
337.25446	1592.3
349.2865	1464.7
389.2764	6138.3
389.32538	5924.4
407.10931	1311.9
407.29034	16913.5
407.33084	52493.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GX
PEPMASS=407.330704
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 12.0515; sirius atomic difference: 6C, 4H, -4O; buddy atomic difference: 6C, 4H, -4O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GX
SCANS=2403
ADDUCT=[M+H]+
EXACTMASS=406.323404337041
FORMULA=N/A
SPLASH=splash10-0a4i-3951100000-5a9d0118528d7438097d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.48758	1480.8
55.05474	14690.3
56.04986	1504.2
57.03398	2422.2
57.07036	9863.1
57.22284	1567.5
57.93172	1419.1
58.52503	1484.4
59.04961	7553.3
64.6749	1404.9
67.05453	16990.7
69.03377	3165.8
69.07022	31554.9
70.06544	2517.9
71.04938	4540.1
71.08585	5377.6
72.58474	1644.9
79.05438	8173.3
81.07005	80536.5
83.04913	2211.4
83.08565	29310.2
84.04484	1740.0
85.06482	7537.8
86.06016	4837.1
86.09662	4548.9
91.05399	8031.3
93.06992	33370.5
95.04936	3638.7
95.08551	60398.0
97.0649	4528.7
97.10101	11279.5
99.0443	2512.5
99.08031	10834.7
102.05492	2347.9
105.06995	30313.3
107.08556	44432.3
109.06496	5994.5
109.10123	48658.9
111.08037	31950.6
111.11694	8571.7
113.0344	2582.9
113.09599	3884.2
117.06987	4361.7
119.0854	25743.0
120.08111	4371.4
121.06471	2802.2
121.10116	36478.4
123.0806	8422.4
123.11681	30158.1
125.09599	6692.1
127.11166	9607.4
129.06947	5996.5
131.08557	19787.5
132.06581	4574.0
133.10112	32506.6
135.11681	25983.5
137.04572	2542.3
137.09637	5237.0
137.13249	17856.9
139.07549	2082.9
139.1116	9702.8
141.06924	2183.9
141.12721	3504.8
143.08551	12398.2
145.06366	1710.2
145.10109	34975.3
147.11674	33196.7
149.09581	4032.3
149.13264	13333.9
151.11151	8077.5
151.14796	3569.6
153.12729	16445.4
155.08534	15373.1
155.14291	17194.6
157.10124	57018.4
158.10741	2032.5
159.11684	56585.4
161.09599	4419.0
161.13234	37921.1
163.11212	3640.4
163.14793	12893.9
165.1274	2935.4
165.16273	1884.5
167.08595	3306.2
169.10155	13461.0
171.07939	2314.2
171.1167	22516.8
173.09593	6885.7
173.13249	25242.4
175.11171	5520.2
175.14799	16224.5
177.12675	2187.5
177.16371	5008.0
179.14359	2346.3
181.10094	7127.5
183.10149	3194.9
183.11649	25917.8
185.13225	25793.3
187.14796	19223.8
189.091	1973.9
189.12688	4220.2
189.16325	8595.9
191.10655	2732.1
191.1424	2076.9
191.1783	2888.4
193.10196	2611.7
195.11665	19000.7
197.13214	25596.0
199.11159	2519.6
199.14809	35258.8
201.12703	5535.2
201.16362	12335.5
203.1431	3037.1
203.17918	4663.1
207.1174	11466.8
207.54262	1887.3
209.13239	32301.9
211.14793	44283.9
213.12747	6046.8
213.16394	25409.8
215.14282	3336.2
215.17931	7731.6
217.12268	1814.9
217.15814	2708.7
219.1165	2200.9
219.17606	1714.7
221.13249	21352.3
223.14812	11062.1
225.12805	5506.4
225.16338	18923.5
227.14275	6400.7
227.1796	13145.3
229.15953	3164.1
229.19525	5712.2
233.13257	3411.7
235.14825	12222.5
236.15544	2891.8
237.1637	13198.8
239.14333	5558.4
239.17952	14416.9
241.15817	2877.1
241.19499	6830.6
243.17461	2285.9
247.14836	7553.4
248.15573	2561.8
249.1638	32870.9
250.17212	6498.4
251.17975	35863.4
252.187	12724.8
253.15923	1973.4
253.16606	2229.6
253.19519	31574.0
255.17522	3857.9
255.21024	14317.0
261.16556	2528.9
263.14334	2129.1
263.1792	5413.8
265.15891	6139.0
265.19516	5283.4
267.17447	13846.2
267.20618	3345.5
269.19009	7857.2
269.22571	4784.9
271.20599	5354.3
275.17944	8944.7
277.19415	10933.7
279.21021	9559.9
281.15393	4962.9
281.18939	3628.5
281.22565	8946.5
283.16745	2176.6
283.20523	2050.2
291.21036	6868.0
293.19107	3134.2
293.22488	4047.1
295.20499	4920.9
295.24155	3158.9
297.22046	3230.2
299.23672	2316.9
301.19415	3514.2
303.21024	5515.6
305.19217	2374.6
305.22653	5628.7
307.24097	23280.9
309.1846	2648.9
309.22086	2931.8
309.25681	5169.7
311.23706	2359.9
315.21182	2211.4
319.20813	2202.8
319.24255	3049.1
321.22104	4177.7
321.25616	3615.3
323.23648	3390.3
325.25406	8232.8
325.28726	1998.7
327.2699	2513.0
333.25769	3109.1
337.25183	3609.8
339.26794	4538.4
341.28519	3075.9
347.27313	2642.2
349.25137	2463.1
351.26837	3008.7
363.30466	5509.7
371.27322	5682.7
389.19177	2609.5
389.24026	6111.0
389.28226	18292.5
389.327	21031.0
407.20325	10658.8
407.24335	18471.4
407.29062	46941.8
407.33148	136613.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GY
PEPMASS=407.330774
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 12.0516; sirius atomic difference: 6C, 4H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GY
SCANS=2404
ADDUCT=[M+H]+
EXACTMASS=406.323473652139
FORMULA=N/A
SPLASH=splash10-0a4i-3941200000-9870eb6b38ee0ff47b72
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0184	1955.5
55.05479	12374.9
57.07037	9755.0
59.04988	1621.7
67.05468	10022.4
69.03395	4818.7
69.07026	20494.7
70.11869	1350.0
71.04961	2036.7
71.08588	7730.2
79.05451	5139.3
81.03358	1477.1
81.07011	34024.5
83.04916	3904.7
83.08575	20253.8
85.06516	4858.3
85.10136	2784.5
91.05453	4253.4
93.07001	17673.8
95.04915	4896.8
95.08566	40709.7
97.06495	4964.2
97.10136	11535.3
99.04414	3902.3
99.08079	2634.0
105.06998	12843.4
107.08571	30751.0
109.06485	8338.8
109.10131	31715.0
109.53312	1236.7
110.50552	1290.6
110.92424	1199.1
111.08054	6696.3
111.11697	3058.7
113.09654	2424.1
117.06984	2278.4
119.08557	18296.5
121.06516	2810.4
121.10125	23122.5
123.08035	6351.3
123.1169	19092.3
125.06004	1543.3
125.09589	8591.7
127.07534	1657.0
127.11149	1948.2
129.07002	1552.8
131.08545	8606.9
133.10133	17296.9
135.08064	3561.8
135.11696	16638.5
137.05923	1914.7
137.09634	3802.2
137.13248	11765.4
139.07451	1630.4
139.11201	2503.7
141.06941	1178.5
143.08591	8629.5
145.10132	17691.8
146.05684	1417.1
147.08052	2619.7
147.11702	13131.2
149.09616	6197.2
149.13255	12958.4
151.11163	5812.4
151.14803	3086.3
153.09109	1700.5
155.08525	8505.9
155.14301	2051.8
157.1013	31059.3
159.08073	2179.6
159.11684	20811.9
161.09616	6416.6
161.13268	12796.7
163.112	2315.6
163.14803	12482.4
165.09113	2658.6
165.12741	2805.9
165.16365	1487.0
167.10622	1700.4
169.10114	9335.7
171.08115	1462.5
171.11676	14430.8
173.09613	6993.5
173.13272	15770.5
175.11224	8341.6
175.14828	9119.9
177.09132	2134.2
177.12744	3164.3
177.16441	5754.1
179.10722	1320.2
181.08551	1706.9
181.10121	4149.4
183.11697	14350.8
185.13266	12967.8
187.11241	4326.9
187.14832	16527.6
189.12766	4092.5
189.16382	5232.2
191.10591	2754.3
191.14334	3863.5
191.17955	3225.8
193.10123	3007.5
193.12303	1452.7
195.10182	1644.1
195.11739	8830.0
197.13246	17017.9
199.11172	2892.9
199.14804	12248.5
201.12738	5934.0
201.164	6995.6
203.10706	1413.6
203.14178	3508.4
203.17979	4363.2
205.12241	2685.1
207.11723	5603.3
209.13281	14312.1
211.1144	1660.1
211.14854	15017.1
213.12775	4781.8
213.16402	13413.7
215.14365	4058.4
215.17921	7679.7
217.15869	1830.8
217.1953	2579.5
219.13731	1621.2
221.13303	5039.0
221.66602	1545.2
223.11301	1937.7
223.14955	7096.2
224.15573	1520.7
225.12758	4623.1
225.16451	5062.8
227.14297	4754.1
227.1796	4497.1
229.15887	5670.7
229.19522	3299.6
231.17435	2006.4
231.21033	1500.7
233.1329	1527.8
235.15004	6629.4
237.1644	8001.4
239.14276	5376.8
239.18013	3801.9
241.15891	2193.2
241.19626	5249.9
243.13962	2377.0
243.17529	2694.9
243.21184	1613.0
245.15468	1703.5
249.16464	9039.2
249.22038	2568.8
250.17276	2680.7
251.1432	1598.1
251.18034	9156.8
253.15955	3659.5
253.19522	8937.6
255.17482	1425.4
255.21194	3741.1
263.1792	1826.9
264.6553	1387.2
265.15906	3463.9
265.19345	3045.9
267.17432	9767.4
267.20987	3379.9
268.18307	2053.3
269.19049	7543.8
269.22455	2353.0
277.19571	2714.9
278.08029	1518.7
279.21118	3790.8
281.15515	3494.7
281.19089	5509.1
281.22687	5392.5
283.2045	1849.9
283.24109	2142.5
289.33362	1390.9
291.2106	3773.4
293.22525	2164.7
295.20657	3117.9
295.24191	1793.5
305.22498	4261.4
307.241	2112.8
309.21884	2643.6
311.19968	1813.9
311.23495	2149.4
319.24069	3433.8
323.20206	2201.1
323.23694	6459.7
323.27277	2426.9
333.25729	2242.9
337.25287	3148.4
343.19232	1627.4
345.20422	1909.2
347.27383	3086.9
349.28897	3643.2
361.28671	2363.4
363.30524	1564.0
375.17856	3060.2
375.27234	1503.1
389.19257	1839.6
389.28122	7613.0
389.3244	25051.7
397.94785	1857.8
402.43671	1398.3
407.20245	4922.6
407.24371	8145.5
407.29193	20979.7
407.33563	113283.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003GZ
PEPMASS=407.332908
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 12.0537; sirius atomic difference: -1C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003GZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003GZ
SCANS=2405
ADDUCT=[M+H]+
EXACTMASS=406.325607585909
FORMULA=N/A
SPLASH=splash10-0a5a-5940000000-681a6ce54e0332d4641c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01836	1794.0
55.05478	25716.8
57.03393	1718.1
57.07042	56603.6
67.05464	12501.9
69.07028	67135.3
71.04955	1824.2
71.08591	73881.2
75.72188	1279.6
79.05441	5902.7
81.07011	41379.5
83.04923	3207.6
83.08573	57647.2
83.09068	3205.8
85.06521	2795.9
85.10138	34377.5
91.05431	6651.8
93.07008	16769.5
93.1552	1766.2
95.0493	3152.6
95.08563	57194.9
97.06483	4813.1
97.09511	2939.1
97.1013	47434.6
99.08051	3653.1
99.1169	1972.9
105.06987	12117.9
107.08566	25755.8
109.06501	4161.6
109.10127	46408.1
111.08044	3740.3
111.11694	25939.3
112.99998	3052.0
117.06968	2074.2
119.08568	20519.0
121.06484	5975.0
121.10123	31159.6
123.04437	1487.0
123.08058	4462.3
123.11687	24693.6
125.05965	2508.1
125.0961	4583.3
125.1326	11075.0
127.03907	10839.9
129.06943	3096.6
131.08545	11734.8
132.29175	1570.3
133.10123	19214.2
135.08061	7296.2
135.11665	14581.8
137.05998	2578.9
137.09633	4911.5
137.13261	21444.7
139.07538	3000.5
139.11264	2297.7
143.08525	10257.5
145.06609	1778.4
145.10132	20036.1
147.08049	6110.5
147.11665	17382.0
149.06007	8549.4
149.09636	4504.4
149.13242	13979.4
151.0757	11665.5
151.11192	3570.0
151.14821	5227.6
153.09117	3845.7
153.12733	1537.8
155.08559	6556.3
156.09328	1908.7
157.10135	20362.2
159.08014	3652.6
159.11697	18037.6
161.05923	2315.9
161.09589	8654.4
161.1326	16806.9
163.07565	14768.6
163.11223	4398.8
163.14838	12264.9
165.09114	19371.1
165.12735	3592.3
165.16397	3908.7
167.07085	4118.5
167.1068	1726.1
168.50096	1610.7
169.02609	6706.8
169.08685	3348.5
169.10135	4680.1
171.08035	2641.6
171.11694	22431.6
173.09647	15655.8
173.13277	15332.9
175.07539	6031.0
175.11171	8449.6
175.14844	11976.0
177.09125	8687.1
177.12743	4271.7
177.1637	6785.2
179.10724	4860.7
179.14259	1735.6
179.17946	1850.6
181.08583	7389.7
181.1011	3440.6
183.11671	10901.2
185.09598	5659.6
185.13303	13572.4
187.11188	3538.2
187.14806	20075.8
189.09079	8134.5
189.12744	5025.1
189.16412	9598.4
191.10667	6469.0
191.14238	3369.7
191.17934	3533.7
193.08527	3215.1
195.10107	1868.9
195.11694	5277.1
197.13306	8474.6
199.11174	8889.3
199.14803	12700.3
201.12729	7887.6
201.16386	11700.9
203.1062	11819.9
203.14304	5483.4
203.17931	4418.8
205.12221	4641.5
205.1591	3587.1
205.19507	2221.5
207.10092	4392.0
207.11768	3813.2
209.13216	9023.2
211.11272	2917.5
211.14816	5353.3
213.12804	9887.9
213.16284	9506.8
215.14319	5600.8
215.17953	6677.1
217.12268	16934.3
217.15973	3697.9
217.19522	3230.0
219.11775	1722.4
219.13814	4954.1
219.17453	4164.4
221.11597	3206.2
223.14867	4954.4
225.12793	6718.9
225.16432	5503.9
227.14317	13189.7
227.17906	5601.9
229.15988	3003.6
229.19508	2995.0
231.13843	17496.1
231.17445	2314.7
233.15297	2280.5
235.13034	2269.7
235.15018	2637.6
235.16882	2033.7
237.1274	1811.1
237.16533	2938.8
239.14351	3116.1
239.1787	4696.3
241.15924	6719.1
241.19505	5253.2
243.13728	3604.3
243.1741	2459.3
243.21216	1887.4
245.13187	1936.3
245.15399	15686.2
247.16989	2037.7
249.16522	3388.9
251.14003	1698.3
251.1801	4633.4
253.15881	6063.0
253.19479	4875.8
255.17519	2716.7
255.21085	4462.1
257.18973	2255.8
259.16943	6185.7
263.1412	2011.7
263.1655	1879.6
263.27338	12494.0
265.15915	3206.7
267.17456	22021.8
267.20697	2318.7
269.15799	2292.6
269.18985	5987.4
269.22665	2263.3
271.20505	2044.2
273.18497	3699.7
279.21075	2727.8
281.19284	1964.2
281.2247	2723.3
283.17136	2846.1
283.20685	4710.5
285.22278	1868.7
291.20798	2427.2
294.19849	1733.0
295.20471	3207.7
297.22208	4186.0
301.21649	2989.9
301.25143	2578.0
305.22449	2289.0
309.21902	2042.4
315.23282	2698.2
323.23676	4159.3
325.25156	2144.1
325.28729	2360.3
331.22556	2132.1
335.2724	2388.9
337.21481	2388.5
337.25269	2206.7
343.29956	2116.6
349.29181	1802.7
351.26706	3129.4
353.28439	3576.8
365.284	2545.4
371.29666	16072.9
379.29654	2002.0
389.27368	2516.5
389.3168	9087.1
407.33392	93113.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003H0
PEPMASS=409.309672
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 14.0305; sirius atomic difference: 5C, 2H, -3O; buddy atomic difference: 5C, 2H, -3O); potential ISF/adduct/isotope; spectral match to CCMSLIB00004704935, CHOLIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003H0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003H0
SCANS=2406
ADDUCT=[M+H]+
EXACTMASS=408.30237204321
FORMULA=N/A
SPLASH=splash10-0a5a-2920000000-88e778683bc80dead44f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.09266	1880.6
77.03923	3013.3
79.05489	52268.6
81.03417	12968.6
81.07052	109450.3
83.04974	25551.0
83.08615	18699.5
85.02911	8485.7
85.06536	28782.7
87.04444	2627.7
91.05474	65361.3
92.05782	3261.1
93.0704	126506.8
94.07375	2551.8
95.0496	43929.2
95.08604	135424.7
96.08939	2880.1
97.02883	5363.9
97.06533	24062.8
97.10168	9463.9
99.04446	33412.9
99.0811	13697.2
101.0603	5432.3
103.05467	3534.1
105.07025	113203.4
106.07369	2081.8
107.04947	23195.3
107.0859	132514.2
107.59026	2013.5
108.08966	4129.4
109.0285	2155.9
109.06519	52924.8
109.10152	99570.6
109.10906	4845.6
110.06818	2633.3
111.0445	11828.8
111.08083	26611.3
111.11719	4669.5
113.0601	6869.2
113.09649	10057.6
115.05469	5035.9
115.07567	3188.6
117.07021	36323.9
119.04963	5498.4
119.08581	134424.7
120.0894	2737.6
121.06498	27937.3
121.10142	98176.9
123.044	3331.8
123.08064	40546.3
123.1171	28380.4
125.06005	8483.4
125.09637	43339.0
127.07528	10574.6
127.11239	4626.4
128.06215	5025.1
129.05473	2598.1
129.06998	24894.0
131.04936	4319.2
131.08566	88661.1
132.08965	2549.2
133.06528	13521.0
133.10127	133852.3
135.04466	3345.9
135.08067	35751.3
135.11684	53629.4
136.08417	2778.8
136.84879	2013.2
137.05984	13439.4
137.09619	32069.1
137.13297	8724.9
139.03915	3854.7
139.07562	5981.0
139.11166	12445.4
141.07007	12081.4
141.09068	5328.9
142.07779	8256.9
143.08556	52471.3
144.09288	4593.9
145.06497	7854.0
145.10121	118206.2
146.10507	3632.7
147.04378	3346.4
147.08063	26904.4
147.1169	104993.6
148.08427	2900.1
149.05992	8157.5
149.09616	43204.2
149.10687	3478.4
149.13251	34002.5
151.07545	11339.3
151.11189	19838.5
151.14877	2834.8
153.05473	8333.9
153.09125	9581.9
155.07251	3538.6
155.08569	23804.5
155.10594	5006.2
156.09343	6166.7
156.13893	2326.6
157.06548	3207.7
157.10126	86948.8
159.08063	14417.2
159.11691	120019.7
160.08603	2656.5
160.1236	2123.2
161.0601	2471.5
161.09612	24481.0
161.13263	53777.8
163.07599	8387.3
163.11177	23263.7
163.14818	17122.4
164.11473	2412.5
165.07027	3611.5
165.09109	10539.7
165.1279	7990.8
167.07153	4107.4
167.08551	6131.8
167.10686	4829.6
168.09286	3155.2
169.08624	6326.3
169.10091	46024.1
170.10864	3813.5
171.0808	5986.0
171.1169	70987.4
172.12157	4299.3
173.09653	19157.4
173.13252	78978.4
174.13692	2851.4
175.07596	4254.1
175.11191	19532.3
175.14807	35991.0
177.09099	6435.8
177.12767	14031.3
177.16383	7142.4
177.85851	2267.1
179.07175	2900.9
179.08481	4335.9
179.10738	7373.9
179.14308	5130.9
181.10121	14675.6
181.12254	2943.0
182.10915	4836.6
183.08009	3380.8
183.11687	45712.0
185.09679	10553.4
185.13268	52786.5
185.14841	3932.3
187.07593	4337.9
187.11148	13425.1
187.14836	38053.2
189.09113	4571.1
189.12752	24160.8
189.16321	12015.7
191.07028	2592.9
191.10655	6246.3
191.14281	17046.9
193.08626	3220.7
193.10181	5388.4
193.12149	2740.9
193.15837	4337.9
194.10902	3364.8
195.10138	3324.2
195.11739	23764.5
195.1351	4070.1
196.12321	3799.0
197.0965	6308.3
197.13251	43634.4
198.13937	4198.6
199.11287	13028.8
199.14824	54781.9
201.0909	2738.9
201.12724	12808.9
201.16373	22805.6
203.10869	5202.1
203.14326	14188.3
203.17989	6205.6
205.08508	3226.0
205.12228	6325.7
205.15964	5801.3
207.10054	2691.8
207.11772	11593.0
207.13841	5872.8
209.09798	2753.8
209.13271	33486.5
209.15178	4435.9
210.13986	5184.3
211.11304	4522.4
211.14809	32418.4
213.0918	3341.0
213.1281	8493.5
213.16393	33488.8
215.10664	5267.7
215.14328	13200.2
215.17995	8603.0
217.12405	4931.5
217.15863	15436.8
219.11824	3584.8
219.13756	5276.9
220.12474	3549.4
221.13394	10701.0
221.15182	2366.4
223.11275	4994.7
223.14798	22713.2
224.11734	3208.2
225.12811	4801.1
225.16367	31407.8
227.14308	8837.7
227.17902	13206.8
229.15916	7560.8
229.19469	4990.5
231.13803	6531.3
231.17476	8989.2
235.14919	10172.7
236.15578	3945.7
237.16385	20112.7
239.14294	4255.4
239.17986	22561.6
241.12434	2726.2
241.15942	8727.4
241.19534	14262.7
243.17499	9700.7
243.21216	6707.6
245.15472	3811.7
245.18961	4042.8
247.14854	3563.6
247.17017	3351.4
249.16534	10474.7
251.14247	2709.0
251.17963	16464.2
253.15964	5812.4
253.19409	12520.1
255.1754	4839.7
255.21173	3111.5
257.15518	2810.0
257.19034	10061.3
259.17068	3716.9
261.16321	5193.5
263.17984	10082.3
265.19537	19623.0
267.17456	6371.7
267.21048	10809.5
269.19049	8493.7
271.20602	5516.8
273.18829	2765.1
275.1788	4790.3
277.19513	9530.7
279.21152	10144.2
281.19241	4732.4
281.22702	9080.8
283.20578	14594.2
284.6066	2515.3
285.22131	4443.5
291.21146	6647.2
293.23001	3671.5
295.20874	3720.3
295.2421	2602.8
297.22119	4883.3
305.22641	4919.7
307.24127	4450.9
309.22235	5275.0
317.22736	6112.2
323.23752	5266.3
327.23105	4382.2
331.2417	3042.2
333.25699	13278.1
335.23807	7819.0
349.25082	4044.4
351.26886	19031.9
353.24857	4189.5
355.18817	5475.9
355.22617	3705.0
356.19357	2891.9
359.22168	4193.4
373.19763	23867.0
373.23734	5457.5
373.28683	8034.6
374.20169	3040.8
391.25467	2781.9
391.29916	53151.9
409.17249	23744.1
409.25635	35702.1
409.31	65774.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003H1
PEPMASS=409.309801
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=43.75
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 14.0306; sirius atomic difference: 5C, 2H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003H1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003H1
SCANS=2407
ADDUCT=[M+H]+
EXACTMASS=408.302501247433
FORMULA=N/A
SPLASH=splash10-02u0-9852100000-02146f3a25ad19f045d1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05424	9723.7
57.06986	16449.1
61.64125	960.4
67.05425	5693.8
69.06641	1508.0
69.06989	88660.8
71.08556	4699.7
79.05418	5498.7
80.6911	1026.1
80.94764	2392.8
81.06985	35691.5
83.08551	24249.4
87.82809	1004.3
89.04512	1032.9
91.05432	4006.1
93.06982	12967.8
95.04909	1643.3
95.08549	15222.9
95.08911	1648.7
97.10124	4073.4
103.06668	1093.8
104.18686	991.8
105.06987	8695.4
107.08549	9366.8
109.06458	1943.0
109.10114	7241.2
111.08035	2031.1
111.11674	2279.9
117.0701	2819.8
119.08549	12140.2
121.06488	3984.8
121.10116	7126.9
123.11684	3109.8
125.1275	1135.1
125.13235	5884.9
129.06982	2471.7
131.08543	11064.9
133.10115	8346.2
135.11673	5341.2
137.09578	1470.7
137.13257	1331.5
139.07535	7562.4
142.07811	1761.0
143.08539	5756.4
145.10118	9002.7
147.08081	1061.9
147.11684	8758.7
149.13251	2897.8
155.08578	2893.2
155.73399	1060.8
157.10132	11057.7
159.11679	9612.1
161.09622	1709.5
161.13266	4737.9
163.14807	1833.9
169.10132	3403.5
171.11661	8215.0
173.09644	3351.3
173.13258	3594.2
175.11177	2566.7
175.14832	1243.1
177.12732	1350.2
177.16344	1438.8
183.11684	3169.9
185.13261	5206.9
187.11205	1888.9
187.14821	2973.2
190.41823	1048.2
191.10672	4153.4
194.10815	1169.0
195.11635	2278.8
196.12466	1175.9
197.13263	4531.1
199.11127	1404.9
199.14819	14114.7
201.12717	1712.8
201.16426	2254.8
209.13261	3756.3
211.14787	5410.6
213.12717	1778.0
213.16377	10321.7
215.14336	3339.9
215.17934	1177.4
221.13301	1748.0
223.14883	2725.3
225.16347	2821.9
227.09517	5865.4
227.14337	2780.3
227.17944	1806.9
229.15884	1767.0
235.14845	2264.3
237.16411	3141.4
239.14323	1412.5
239.18021	3503.9
241.15892	1182.4
241.19516	5692.3
243.17502	2057.7
249.164	3410.7
251.17928	7817.2
253.15927	1324.2
255.17424	2128.4
255.21072	1943.8
257.1897	2238.6
257.22659	1553.7
263.17935	1410.4
265.1958	1639.3
267.17444	3901.8
267.21078	2020.4
269.18976	7257.9
281.19211	1323.4
281.22604	3248.0
283.24182	12947.4
285.18527	2413.0
287.2001	2226.7
288.40515	1099.9
291.21024	2832.8
299.23633	1050.7
305.22617	2595.4
309.22119	4307.1
313.2525	1267.1
323.23746	2857.6
325.2883	1751.7
327.23108	1315.0
335.27353	3002.1
341.24872	1131.8
353.28391	1120.1
363.30505	1582.6
365.31992	4017.5
375.30438	9233.8
383.33179	4938.6
393.315	29630.5
411.28983	1715.3
411.3259	46134.4
411.35638	1465.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003H2
PEPMASS=410.257388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 14.9782) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003H2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003H2
SCANS=2408
ADDUCT=[M+H]+
EXACTMASS=409.25008769638
FORMULA=N/A
SPLASH=splash10-0537-4932000000-640a393f927ca0ca9ea3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.6259	1033.6
54.42882	984.1
55.0184	1075.6
55.05473	3363.8
56.16796	1028.6
57.03407	1250.4
57.07039	3527.2
66.66701	1040.4
67.05461	24172.1
67.09949	952.7
68.05796	1681.4
69.07022	8292.3
70.06553	1889.3
70.83974	1202.1
71.04946	3065.3
71.08585	2925.2
75.19115	1048.7
79.05444	3630.8
80.53362	1028.4
81.06766	1680.4
81.07009	41714.5
81.07188	834.3
81.64061	1015.1
82.07349	2290.8
83.08567	9192.8
83.65692	1154.4
85.06483	2823.6
85.10141	1091.2
91.05415	3147.8
93.06992	10498.3
94.3205	1219.4
95.04922	1882.9
95.08556	49906.7
95.0886	2064.0
95.94856	1154.1
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97.06484	4307.1
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97.41634	1117.5
99.08051	3457.3
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101.05986	2114.1
105.07007	6573.7
106.06013	1002.0
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109.06498	2837.0
109.10125	32789.8
110.10458	2810.6
111.08045	3489.0
113.09644	1730.6
115.07549	1643.7
116.07123	1487.3
117.0699	2088.0
118.87318	1171.8
119.08556	11797.8
121.06484	1195.8
121.10121	13138.6
122.10466	1389.8
123.08038	3340.9
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124.11978	1201.4
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133.10123	8906.7
134.10431	1230.7
135.08034	2143.9
135.11685	9816.6
136.12019	2221.3
137.09613	5001.5
137.13251	12187.0
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141.09081	1672.0
142.55115	1059.4
145.10129	6158.0
147.11687	7364.7
148.95699	1084.2
149.09604	3093.7
149.13251	6182.4
151.11203	2835.6
151.14816	3400.4
153.09119	2490.5
155.10667	23367.0
157.10144	2444.1
159.11696	6766.6
161.09641	2021.7
161.13255	29970.3
161.13893	2309.1
162.13585	5724.2
163.11185	3865.2
163.14803	3024.1
165.12741	3113.4
165.15581	1129.1
165.16379	1793.4
166.08623	1244.1
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169.10135	1244.2
171.11719	3357.4
173.09663	1661.8
173.11726	27543.2
173.13261	7693.0
174.12088	1499.2
175.14818	2653.2
176.59856	1424.5
177.05524	1723.8
177.09171	1290.8
177.12744	5972.3
177.16373	3162.8
179.14308	29209.5
180.14679	3980.6
181.12238	1853.0
187.13297	23104.9
187.1481	3685.1
188.13626	3042.2
189.11101	1265.2
191.14322	1501.2
193.12238	2016.4
195.13791	3938.7
197.13191	1358.4
199.14864	1490.1
201.55635	1199.9
205.12273	1599.7
205.15926	2586.8
208.09702	1964.9
209.15366	2818.1
211.14772	1944.5
211.16945	13372.4
212.17267	3143.5
213.12819	1710.4
213.16397	1724.9
219.21136	2037.4
221.15358	1550.9
223.16933	2256.6
229.15837	1189.1
231.13773	2138.8
237.18562	1743.1
243.21092	11165.4
244.21454	3421.3
245.15343	2009.7
247.16949	1900.1
252.17506	1536.5
259.1694	1507.9
261.22137	10847.4
277.21616	5625.2
278.22025	1668.6
279.21078	1699.8
279.23236	11868.6
280.23502	1335.5
281.13669	1565.2
281.22623	3679.0
293.24753	35617.7
294.25131	6201.8
295.22565	1356.3
297.2215	1238.1
299.20071	1469.7
305.22708	1987.3
313.22305	1357.5
321.22171	2178.9
323.23764	7126.4
337.95044	1327.8
339.23248	4904.0
340.23553	2697.7
341.22919	881.8
341.2475	44841.5
346.20367	1948.1
357.24261	19680.5
358.24561	4405.5
359.22351	1332.9
359.25815	14873.9
377.26794	1638.6
391.12308	1230.1
393.27832	1365.4
410.293	1716.6
411.19824	6008.6
411.23712	1933.5
411.26996	2552.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003H3
PEPMASS=410.257634
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 15.011; sirius atomic difference: -2H; buddy atomic difference: 1H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003H4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003H4
SCANS=2410
ADDUCT=[M+H]+
EXACTMASS=409.282872197586
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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BEGIN IONS
TITLE=GNPS2LIB000000003H5
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003H5
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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249.16422	16319.0
251.14328	4703.3
251.17972	41756.1
252.18626	10682.1
253.15898	8166.7
253.19536	17096.5
254.20316	25972.7
254.87842	2607.0
255.17484	8924.5
255.21118	6231.8
255.90839	2859.9
257.15387	48094.6
258.15771	7527.2
259.1698	47158.0
261.16406	8847.9
261.18515	7611.7
263.17969	43683.9
264.18393	10926.0
265.15848	14122.1
265.19495	6129.6
267.17484	14782.1
269.19028	184229.5
270.19348	33962.5
271.1701	10422.1
273.18524	12485.2
275.20059	5765.1
277.19525	28499.0
277.21634	8567.1
279.17526	20092.9
279.21094	146061.5
280.21472	17310.3
281.19092	35291.1
281.22672	191866.0
282.19501	7463.9
283.16956	8706.4
285.18597	16207.7
287.2009	34175.4
288.2045	5157.0
293.19205	4290.1
293.21127	9311.0
293.22681	17600.2
294.23019	5590.9
295.2066	21833.2
295.22635	5620.3
295.24115	14868.6
296.20999	6844.4
297.18585	4053.8
297.22165	75918.4
298.22495	18631.7
299.20053	36287.4
299.23804	4281.6
303.21115	49610.2
304.21429	16200.8
305.22687	127866.5
311.23724	88818.1
312.24127	16200.0
313.25177	8198.9
321.22168	283807.4
322.22473	79553.2
323.2373	382263.7
324.17087	3023.8
324.20718	3354.3
324.56018	3607.3
339.23224	685585.1
339.38382	3462.4
340.23563	179628.2
341.24796	2882063.5
347.19452	3118.3
356.26749	3682.5
357.2428	1919435.9
358.24619	517397.8
359.25854	918068.7
374.39233	3598.4
375.18311	4187.4
375.2533	83255.3
376.25674	21959.2
377.26929	49202.7
394.27097	3567.0
410.2905	103965.9
411.27161	2742.2
411.2944	28240.0
412.30518	15782.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003H6
PEPMASS=410.290263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 15.0111; sirius atomic difference: -2H; buddy atomic difference: 1H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003H6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003H6
SCANS=2412
ADDUCT=[M+H]+
EXACTMASS=409.282963080606
FORMULA=N/A
SPLASH=splash10-0a4l-0239000000-7af7b2b80dbc24df8120
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.98221	2368.9
55.05465	6830.5
56.23131	2558.3
57.07026	2340.1
60.53563	2466.0
66.21839	2564.4
67.05466	17161.4
68.09416	2424.0
69.03374	3040.5
69.07007	9318.5
70.06548	3135.8
71.04935	3653.8
71.08575	2644.8
72.08096	3715.0
79.05439	16384.4
81.07008	50611.7
81.65504	2892.8
83.04922	3101.5
83.08385	2325.2
83.08566	27005.1
85.06482	11069.9
86.09636	4777.7
87.01579	3250.8
87.27444	6482.8
87.2773	7454.3
91.05407	9776.8
93.06997	38870.9
95.0828	5011.2
95.08559	61621.9
97.06465	10077.0
97.1011	7459.4
99.08028	7661.6
105.06692	3589.9
105.06998	47370.5
107.04891	2819.6
107.08228	4409.4
107.08561	72411.9
109.06467	5392.6
109.09818	3326.3
109.10127	38508.5
111.08062	19353.7
113.05981	3998.9
117.06966	10800.9
119.08562	62386.3
120.08824	2787.3
121.0647	9908.5
121.1013	45773.5
123.08051	18706.0
123.11696	19351.7
125.09606	4475.5
125.93684	2884.2
127.07519	5415.8
130.04991	5760.6
131.08563	27562.8
133.10132	56033.9
134.1046	5224.1
135.08052	16486.9
135.1123	4018.9
135.11687	33800.1
137.09615	14933.6
139.11137	3554.9
141.09111	3974.0
143.08566	16826.8
145.10123	48981.3
147.08014	3157.2
147.11691	60748.1
148.11992	3260.5
149.09596	11738.2
149.13274	13080.8
151.11174	11149.8
153.09091	11180.5
155.08586	13666.5
156.11028	2898.3
157.10123	40339.1
159.08044	4307.7
159.11694	120734.4
160.11987	3100.2
161.09595	10766.7
161.1326	49284.4
163.11169	13132.7
163.14778	6694.2
165.09114	5494.2
165.12718	9494.1
166.09419	3780.4
167.10654	12982.0
169.10133	33986.1
171.11691	132778.1
172.11989	8501.1
173.09613	7590.7
173.11684	4552.4
173.13268	50659.5
175.11172	8771.5
175.14828	23356.5
177.12744	11233.8
179.10664	18774.8
181.10101	6552.9
181.12216	6329.6
183.11716	20545.1
183.12434	4090.6
185.1326	73279.1
186.136	5477.0
187.11159	4536.5
187.14833	33466.3
189.12709	9216.3
189.16394	7100.6
191.10689	19071.4
191.14273	3765.6
193.12239	35554.8
195.11696	26336.4
195.13812	6884.5
197.13257	85277.1
198.13562	9521.9
199.14824	49299.1
200.02931	2913.4
201.12744	13160.8
201.16426	16187.2
203.14305	10951.9
205.12283	3548.5
207.11607	2524.6
207.13789	16237.1
209.13278	13639.6
211.14821	39532.8
211.45628	2705.0
212.15112	7983.7
213.11723	5578.6
213.1275	98567.8
213.15385	5829.3
213.16383	90766.5
215.14323	61123.3
215.17938	6024.0
216.14609	7952.6
217.12242	3771.7
217.15897	13146.6
219.13869	6725.1
221.13226	6963.7
221.1534	7873.0
223.14845	22923.4
224.15121	4734.9
225.12749	7024.1
225.16397	22246.9
227.14331	29292.8
227.1796	25903.0
229.12244	6191.1
229.15897	65172.9
230.16216	9691.9
231.13818	100088.7
231.17514	3825.0
232.14143	5722.1
233.13272	2896.2
233.15382	41196.3
235.14862	5839.6
237.16411	14870.8
239.14296	27346.7
239.17966	9440.1
240.14606	5923.7
240.1834	2958.4
241.15906	18206.9
241.19534	13232.2
243.13782	7488.6
243.17451	9441.4
245.15384	64699.6
246.15723	6842.7
247.14799	8447.8
247.16933	40747.1
249.16341	8508.3
251.14386	6127.3
251.17961	26647.9
252.18497	9399.5
253.15874	5649.0
253.19469	12780.5
254.20306	12219.7
255.17429	7340.8
255.2101	3826.2
257.15353	37907.0
258.15707	8598.3
259.16965	30071.4
261.16373	9469.9
261.18555	4649.4
263.1796	34361.9
264.18256	6524.6
265.15866	10205.3
265.19571	5211.7
265.42307	3529.9
267.17514	14883.2
268.17633	3074.0
269.19016	171072.7
269.87799	3466.0
270.19339	35257.5
271.16953	9531.9
273.1853	4192.3
275.20065	6041.4
277.19525	21166.5
277.21671	9303.5
278.19901	7995.4
279.17493	18001.7
279.21091	93940.2
279.23242	5796.0
280.17908	5254.6
280.21432	11953.0
281.1904	32958.0
281.22665	95453.1
282.19379	4021.3
283.16916	11475.9
285.185	12227.4
287.20056	29759.6
288.20361	5310.3
293.18973	3146.0
293.21161	5361.7
293.22662	15718.6
295.20621	25200.7
295.22623	6270.8
295.24173	17065.7
296.20871	5998.0
297.18506	6778.1
297.22153	71775.1
298.22498	14213.7
299.20111	20518.5
303.21085	45876.3
304.21445	13408.8
305.22662	53012.3
311.23703	67932.3
312.24081	15823.4
321.2215	247550.1
322.22491	66064.0
323.23724	174110.7
324.1716	6082.6
339.23209	647860.4
340.23547	154691.9
341.24786	1466102.9
357.24268	1799540.0
358.24606	458016.1
358.26953	5432.7
359.25858	412914.2
373.28857	3222.2
375.25302	83012.7
376.25592	21454.8
377.26929	21884.6
393.26346	4375.5
410.2236	3073.6
410.29041	90074.3
410.3168	6121.3
411.20007	4901.1
411.2941	23269.4
412.30634	10993.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003H7
PEPMASS=411.271591
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 15.9924; sirius atomic difference: 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003H7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003H7
SCANS=2413
ADDUCT=[M+H]+
EXACTMASS=410.264290831359
FORMULA=N/A
SPLASH=splash10-01ox-0229300000-5f7684f95e1fb0e31969
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.47805	972.4
59.09648	976.9
72.80835	1145.4
73.36809	1062.7
79.05434	1172.2
81.07014	2333.4
85.06524	1238.7
93.06996	1300.9
93.71142	1214.8
95.08553	1264.2
97.77132	1067.4
100.54152	900.1
101.57533	1123.0
105.07001	1361.3
107.08593	2480.5
109.10159	1852.3
112.84438	1019.0
115.03681	2587.2
118.08652	3494.8
119.08593	1584.7
123.1173	1405.6
131.08583	1244.3
133.10173	2618.5
134.24214	1275.2
135.08067	1791.3
145.10164	1789.7
147.11713	1885.3
149.13293	1217.9
159.11707	4140.4
161.13252	1597.6
171.11714	3058.0
173.13297	2678.2
175.1488	1443.5
195.11751	1318.9
197.13315	1283.2
199.14906	1941.9
213.1275	5377.5
213.16434	4701.7
223.67334	1063.8
231.13866	1943.6
241.15926	1617.4
245.15424	1387.5
247.16962	1880.4
259.0325	1187.3
279.21219	1774.5
281.21182	1282.1
281.22571	5395.1
286.10791	10003.3
287.11093	2006.0
295.47809	1314.1
305.22653	2761.7
319.22458	4779.3
323.237	8810.0
324.24142	1474.7
341.24786	89250.7
342.2514	10225.8
359.25861	24819.8
360.26172	2571.6
411.24429	1960.2
411.27222	41519.2
411.29236	1163.0
412.27527	9996.6
432.74356	1222.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003H8
PEPMASS=411.27206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 15.9929; sirius atomic difference: 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003H8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003H8
SCANS=2414
ADDUCT=[M+H]+
EXACTMASS=410.26475977436303
FORMULA=N/A
SPLASH=splash10-08fu-9518600000-b29b2d2bc736cfb3ad74
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.2076	804.9
57.03394	2377.4
57.3569	996.0
59.04818	1913.6
59.04964	31572.4
62.75245	825.3
63.95189	958.7
68.53642	976.3
69.0703	1451.4
70.06544	3113.0
75.89407	916.7
77.11845	968.5
77.82064	1145.0
81.07013	1910.5
83.22081	911.4
85.96498	1020.1
87.04419	10185.4
93.06995	1202.6
93.14606	931.8
95.08544	1435.8
97.0649	2984.4
99.04391	1285.6
105.0701	1579.5
107.08565	1162.2
109.10154	1631.8
113.05975	1278.4
115.03674	3093.1
117.09125	10854.1
119.08561	1051.6
120.5019	1058.2
130.70946	1078.3
133.10167	1153.2
135.20087	1157.0
145.10138	1626.4
147.11731	1374.5
149.52779	1284.9
156.20998	1451.2
158.65582	1242.7
159.11707	3030.1
161.13229	1336.7
171.11697	1751.9
175.13327	3012.8
182.11765	1769.5
199.14867	2213.6
210.01859	1032.2
213.12752	2462.0
213.16409	2263.5
224.12794	1380.2
231.13745	1273.8
233.17438	1306.8
245.1828	1036.2
275.72214	1236.5
281.22681	2365.5
305.22693	1587.2
319.22427	4316.3
323.23682	4338.3
341.24777	36490.5
342.25122	4267.3
359.25833	12147.8
411.27197	38196.5
412.27496	7612.7
412.31018	995.2
435.32861	1356.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003H9
PEPMASS=411.293671
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.0145; sirius atomic difference: 4C, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003H9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003H9
SCANS=2415
ADDUCT=[M+H]+
EXACTMASS=410.286370654297
FORMULA=N/A
SPLASH=splash10-0006-0339000000-806ac79b538d00daae9e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05487	4562.6
56.36562	1339.8
57.07044	2365.9
67.05454	14915.6
68.01763	1421.3
69.03384	3430.6
69.07034	5845.7
70.0655	2049.5
70.83308	1364.7
71.08591	2458.6
74.09682	1549.9
76.37888	1579.0
76.8688	1444.4
77.85783	1911.4
79.05438	13132.2
80.2209	1374.0
81.07002	55898.7
82.07344	3490.9
83.04935	2775.3
83.08563	20064.4
83.08772	1578.1
83.18567	3676.9
85.06502	6471.6
85.30985	1518.0
86.09664	1922.2
87.51942	1610.7
89.8136	2650.9
91.05425	11465.6
91.89261	2814.2
93.06989	38567.8
93.07285	1931.2
94.07317	1635.2
95.0491	1763.1
95.08555	52763.1
96.08886	2872.9
96.62001	1957.0
97.06478	3844.2
97.1014	4632.6
99.04407	2078.0
99.08066	3663.8
101.06008	1703.4
105.06987	51550.9
105.07336	1656.3
107.08186	3126.5
107.08553	81038.2
108.08904	2860.3
109.06483	3189.6
109.10123	35841.1
111.07727	1758.3
111.08038	9268.4
113.06001	2672.6
113.09614	2231.3
115.80245	1497.1
117.06988	9719.1
118.08629	4417.5
119.08556	59918.0
119.08975	3544.4
120.08921	2606.8
121.06512	4532.2
121.10118	44761.8
122.09651	1608.2
122.10469	2590.9
123.08043	7814.2
123.11674	21201.2
124.08398	1973.1
125.0601	1810.3
125.09638	2511.2
126.81277	1730.3
127.07549	2948.2
129.06976	3313.2
129.86272	1720.2
131.07874	1691.4
131.08	1969.2
131.08546	25232.0
133.10114	59645.2
133.10602	3037.1
133.58673	1431.9
134.10455	1914.4
135.08025	14390.7
135.11678	33965.6
136.12032	2076.6
137.09627	6838.7
137.13321	1709.2
139.0752	2277.3
141.09091	2578.7
143.08554	14081.1
144.85042	1665.3
145.10118	51073.5
146.10464	3128.7
146.17567	1637.6
147.08072	3576.7
147.11681	66254.2
147.12283	2061.1
148.12044	2604.1
149.09631	6724.7
149.13245	21338.2
149.13736	1919.5
151.07574	1966.8
151.11182	3203.3
151.74231	1703.6
153.09103	15136.7
155.08572	4914.8
155.10628	2404.8
157.10121	31943.6
158.10458	3061.9
159.0807	2869.7
159.10991	1927.9
159.11157	1701.8
159.11687	140535.9
160.12022	8885.9
161.09624	6788.7
161.13246	84043.2
162.13599	5568.4
163.11183	8140.1
163.14809	16927.1
164.11531	1700.3
165.09135	4370.0
165.12746	5305.2
167.10663	15051.7
168.11012	2331.8
169.10117	29104.8
170.10468	4569.9
171.08005	2423.7
171.11682	109276.4
171.12425	3137.6
172.12004	9687.4
173.09621	3842.3
173.13249	56309.8
174.13614	6752.6
175.11201	7311.9
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199.14803	77460.0
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203.10632	2005.5
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321.22141	39885.4
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323.23703	259414.9
324.24017	39675.5
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339.25314	3100.2
340.23486	44871.8
340.25412	2861.3
341.20428	14297.7
341.21356	8785.3
341.24762	2212858.2
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342.25098	316833.8
348.19815	1672.7
357.24249	250283.2
357.26157	4558.8
357.28925	3047.4
358.24582	121455.5
359.25824	680167.6
359.27597	7630.0
360.26172	98163.4
375.25262	11835.1
376.25638	6520.1
377.26846	34431.7
378.27231	6499.4
395.2933	1842.2
410.29062	13353.7
411.19669	2684.0
411.29492	8995.6
412.30624	14136.9
413.26532	6806.7
413.31085	3310.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HA
PEPMASS=411.324752
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.0456; sirius atomic difference: 5C, 4H, -3O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HA
SCANS=2416
ADDUCT=[M+H]+
EXACTMASS=410.317451709445
FORMULA=N/A
SPLASH=splash10-03xs-5962200000-3b251435ea6868c3c0a1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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97.06458	53571.6
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100.11178	18097.2
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111.11666	60231.0
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153.12755	5064.4
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157.10077	189276.6
158.10448	7592.0
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160.12001	19971.2
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164.1507	6197.8
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392.30408	9895.9
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410.31967	105264.6
411.32532	1640243.6
412.28333	283515.5
412.32986	248836.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HB
PEPMASS=411.323657
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.0445; buddy atomic difference: 4H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HB
SCANS=2417
ADDUCT=[M+H]+
EXACTMASS=410.31635682
FORMULA=N/A
SPLASH=splash10-052n-0983100000-7af1ddb7e54bad324145
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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109.10358	75.0
121.06273	92.0
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161.14258	81.0
163.12498	65.0
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177.12079	124.0
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186.13416	67.0
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188.29726	41.0
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192.8671	60.0
195.10962	62.0
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199.2448	38.0
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224.14795	169.0
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240.18275	62.0
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409.14029	28.0
409.18591	58.0
409.2778	78.0
411.33112	194.0
413.2272	71.0
413.26596	79.0
413.31555	82.0
414.12521	32.0
414.41299	95.0
418.07004	48.0
614.91583	56.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HC
PEPMASS=411.324939
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.0457; sirius atomic difference: 4H, 2N, -1O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HC
SCANS=2418
ADDUCT=[M+H]+
EXACTMASS=410.31763915
FORMULA=N/A
SPLASH=splash10-06ya-0983300000-f15c9c02dd26cbf9ed77
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
107.08129	75.0
129.07265	70.0
135.1124	173.0
139.07735	94.0
140.02867	89.0
142.06941	104.0
148.11832	76.0
155.01421	66.0
155.08263	153.0
157.09544	71.0
159.08105	87.0
161.0948	88.0
169.09601	72.0
173.09555	69.0
182.02899	70.0
197.13774	90.0
199.14851	68.0
201.13101	59.0
222.12952	103.0
225.18213	79.0
226.14116	31.0
227.13991	83.0
234.13629	75.0
241.19067	69.0
242.16425	48.0
243.21588	51.0
245.22835	93.0
249.16304	85.0
251.18234	88.0
257.13321	66.0
263.17755	28.0
265.21326	84.0
267.21445	51.0
269.19125	85.0
281.22986	86.0
295.24557	41.0
297.2189	67.0
302.03885	83.0
305.22656	56.0
323.24588	93.0
337.17203	63.0
337.19681	65.0
339.21686	67.0
384.30609	65.0
393.27786	62.0
410.28482	32.0
411.12091	64.0
411.27664	102.0
412.33096	52.0
413.2912	127.0
413.34326	70.0
414.29135	53.0
461.24692	90.0
505.34674	73.0
519.98792	50.0
662.32117	55.0
1959.96509	78.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HD
PEPMASS=411.325615
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.0464; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HD
SCANS=2419
ADDUCT=[M+H]+
EXACTMASS=410.318314628374
FORMULA=N/A
SPLASH=splash10-03di-2942300000-19167e700981a884a57c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.37119	1061.7
79.05557	8334.7
81.06618	2997.4
81.07046	53215.7
82.07443	2437.5
83.05016	1710.7
83.08162	4778.1
83.08604	75882.6
84.08998	3988.9
85.06579	2126.2
85.09779	1143.5
85.10241	7358.0
89.06023	10552.8
91.05561	7938.4
93.07034	25356.7
94.07437	2094.1
95.05016	1643.0
95.087	52811.6
96.09	2694.7
97.06591	4076.2
97.10159	17237.0
99.08162	3696.5
102.10194	1072.9
105.07133	21913.9
106.07432	1478.5
107.08588	39478.7
108.09012	2210.6
109.06644	1901.7
109.10147	38377.1
110.10593	5780.5
111.04536	1239.4
111.08186	2782.5
111.11725	9654.5
113.09715	2928.7
117.07107	5053.6
119.08715	25024.5
120.09027	2541.2
121.06647	9484.4
121.10133	29893.4
122.10609	2402.9
123.08207	5072.7
123.11701	22196.6
124.12161	2040.5
125.09712	1441.5
125.13258	30030.3
126.13741	2127.0
127.11346	1591.2
129.07129	2315.7
131.08553	13187.8
133.06619	1981.3
133.08733	6880.2
133.10294	29825.8
134.10608	4848.6
135.08209	6001.0
135.0921	1310.9
135.11861	39154.6
136.12108	2850.1
137.09715	2086.5
137.13419	17568.5
141.07097	1408.4
143.08543	10067.8
145.10312	34323.1
146.10616	2752.2
147.08205	5455.3
147.10638	3736.7
147.11676	50750.7
148.12239	5687.6
149.09779	4691.0
149.13448	26128.6
150.13734	2468.3
151.07774	1569.7
151.08826	4185.8
151.11282	4472.7
151.1503	5369.2
155.08684	4809.7
157.10329	21431.9
157.54497	1265.9
158.10651	2187.7
159.08151	4185.1
159.11685	28627.5
160.12259	1907.7
161.09715	3766.5
161.13466	21368.8
163.11177	14312.7
163.14815	10720.5
164.11742	1216.1
165.129	2914.5
165.16591	1699.6
169.10336	6705.8
171.11914	19137.9
172.12239	1566.7
173.09842	9475.1
173.13243	14964.8
175.112	11427.1
175.14854	12416.1
176.11662	1531.7
177.13008	7278.6
177.16611	8004.6
183.11948	10183.2
184.12317	1738.8
185.13237	12595.2
186.13759	2285.6
187.11403	1642.3
187.14854	12370.8
188.15396	2075.9
189.12978	4603.4
189.16673	7340.4
191.10934	5889.1
191.1815	4608.9
193.12367	2977.9
195.11971	7532.5
196.12653	2035.1
197.1319	13740.7
198.13765	1565.7
199.11391	3063.2
199.14828	24754.0
200.15547	6499.4
201.12927	4763.3
201.16414	9928.8
202.16963	1389.8
203.14554	2931.6
203.18207	7416.5
205.19794	7322.4
207.11937	1815.6
209.13538	8207.0
211.14804	12674.3
212.15517	2775.7
213.13153	2258.4
213.16713	24948.6
214.16965	2685.9
215.12782	1622.1
215.14612	7156.7
215.18228	5178.0
217.1611	1884.0
217.19824	6515.5
218.20209	1499.5
219.14076	1840.6
221.13539	1960.3
223.1517	6380.0
225.16765	7570.9
227.14622	7175.1
227.18271	7979.6
228.18512	1347.0
229.16168	5685.3
229.19656	2701.4
231.1409	1778.3
231.17751	2255.6
231.21416	5074.8
233.15529	2060.3
235.15094	2105.9
237.16727	4594.6
238.17226	1369.5
239.14972	1899.7
239.15526	2227.7
239.17897	20876.8
240.18689	2060.8
241.16022	5015.3
241.17363	2072.7
241.19873	16483.4
242.20018	1544.0
243.17798	4859.0
245.15573	1556.9
249.16736	6964.2
250.17314	1385.3
251.17879	14162.1
252.18587	4002.6
253.16138	2596.2
253.1971	2239.0
255.17693	1617.6
255.21315	2865.7
257.18997	18508.3
259.17157	1922.7
259.20966	2408.3
265.19858	2585.9
266.20157	1904.7
267.1792	8856.3
267.21368	2461.9
268.1828	2251.8
268.21667	1878.8
269.19019	21433.8
269.22998	1755.7
270.19827	5125.5
271.17398	8424.6
271.20663	2272.0
272.17572	1969.0
277.19751	1329.5
281.19534	1659.3
281.23059	4812.6
283.21222	3393.5
283.24173	24005.7
284.24979	6724.0
285.18964	8148.0
285.22632	5611.7
286.19379	2263.2
287.20062	9679.3
291.21393	8267.3
293.22845	1621.2
295.21277	3432.9
295.24628	6492.4
297.22455	2988.8
300.29337	1869.8
305.22916	3980.0
307.30215	4397.4
309.22635	6056.4
310.22882	2266.9
311.24106	1792.6
313.25702	1996.6
323.23624	9901.5
324.246	4821.1
325.28946	1887.4
327.23602	5475.8
328.24033	2032.8
335.27713	1657.7
337.25665	2139.9
338.20166	1421.0
339.23648	1442.6
341.25305	4909.5
353.2869	1835.2
363.30701	1694.6
365.28387	2128.4
365.32669	16678.6
366.32861	5656.1
367.30515	1617.2
371.24277	1854.0
375.31216	11716.9
376.31528	2122.6
381.32245	2724.3
383.33093	15899.7
384.33679	3401.3
392.30481	1525.0
393.27405	2217.6
393.31461	49998.7
394.17419	18230.0
394.32611	17924.2
395.18814	7097.6
395.29791	4388.2
410.31705	2322.5
410.47961	6195.0
411.1752	7659.1
411.32404	86528.8
411.48172	2919.4
412.18069	7576.0
412.24728	1710.4
412.32635	33266.2
412.38251	6102.6
413.17148	7477.6
413.2186	4480.8
413.3241	185187.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HE
PEPMASS=411.325666
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.0465; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HE
SCANS=2420
ADDUCT=[M+H]+
EXACTMASS=410.318365604931
FORMULA=N/A
SPLASH=splash10-03dm-5964200000-fe98cb86da8576fd10c3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.13223	2161.8
54.82465	1904.3
55.05475	10767.0
57.07047	19511.5
65.5732	19349.8
65.5766	3086.1
67.05476	6343.9
69.0704	50914.4
70.07355	2569.7
71.08592	9642.4
81.07027	29623.4
83.08592	28496.6
85.06507	2930.9
85.10152	3939.0
93.07014	14164.8
95.08576	41168.5
96.08912	2594.9
97.06557	2146.9
97.10138	30140.1
97.6285	5112.9
104.10731	2944.3
105.07036	9177.7
107.08564	17791.9
109.06506	3650.6
109.10141	24615.1
111.08049	3015.3
111.11694	7610.6
117.06973	2697.3
119.0857	8979.2
121.06477	7353.7
121.10113	17203.5
123.08103	2897.4
123.1168	24121.3
124.12093	2929.6
125.13268	10513.4
131.08522	12357.6
133.10074	16357.8
135.11667	12270.3
137.13271	7289.0
139.07516	15861.7
143.08597	5053.6
145.10114	21375.4
147.08003	2331.5
147.11685	21440.1
149.09557	3959.5
149.13232	12328.0
151.11137	3460.3
151.14839	4130.1
155.0854	5265.1
157.10107	16877.3
159.11658	16070.5
161.09579	4198.5
161.13248	10348.8
163.11162	7566.8
163.14825	9598.7
165.16426	2649.9
169.10129	4284.8
171.11671	9988.5
173.09613	6280.1
173.13228	8505.2
175.11169	11817.3
175.14801	4171.1
177.12715	4508.5
177.16359	6326.9
183.117	9226.5
185.13217	10988.2
187.11134	3031.3
187.14851	6607.5
189.12758	3793.9
189.16389	5886.8
191.10609	7521.9
191.14188	2573.8
191.17973	6351.1
195.11745	7624.6
197.13272	9595.7
199.11063	2781.7
199.14795	15332.3
201.12733	5593.4
201.16397	6813.3
203.18036	3274.4
205.19585	5485.5
209.13295	7858.4
211.14786	7369.4
213.12651	4599.5
213.16382	8915.3
215.14349	13049.3
215.17854	4295.1
217.1205	2421.6
217.15883	5061.6
217.19539	9908.0
219.21082	3573.5
223.14835	7670.4
225.16356	6637.0
227.14366	10369.6
227.17935	7747.6
229.15848	5693.4
231.14	2486.8
231.21104	3906.1
233.15286	3189.7
235.14812	6068.5
237.16406	9148.2
239.14229	3218.6
239.17941	8840.5
240.14876	2906.4
241.15858	6287.3
241.19504	7139.2
243.17392	4092.9
245.15384	7294.6
249.16309	6772.4
251.17891	15184.8
253.1608	2358.6
253.19337	2625.7
255.17409	7761.1
257.18893	3535.2
263.17877	3822.2
265.19662	2972.3
266.19833	3470.0
266.65958	3846.9
267.17471	15694.5
267.21021	4101.4
268.17905	3849.6
269.18936	18635.0
275.66339	3773.6
279.21002	3964.5
281.22696	5989.5
282.22995	2895.8
283.21057	3990.7
283.24072	17326.9
285.18311	12145.3
291.21109	5517.2
293.22668	2871.7
295.20624	7549.1
295.23984	2876.3
297.2218	4694.0
299.23737	6398.0
301.25299	5193.6
305.22556	3192.8
309.22208	15528.6
309.25433	2989.7
313.2168	4112.4
323.23657	6923.9
323.27173	3091.7
327.23239	6810.2
335.27365	9591.9
337.25281	3652.8
341.24619	3252.5
349.29086	4440.2
350.29297	2282.5
353.28558	2893.6
365.32129	20257.9
367.30136	2440.8
375.30429	24854.3
376.30804	6840.7
381.31485	5588.7
383.33047	19180.8
384.33234	4218.0
392.30203	5259.0
393.31482	95452.6
394.3186	15231.8
410.31381	12273.6
411.21527	2564.6
411.26904	4144.3
411.32507	124666.2
411.38232	2363.3
412.32938	18967.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HF
PEPMASS=411.325461
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.0463; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HF
SCANS=2421
ADDUCT=[M+H]+
EXACTMASS=410.318161310047
FORMULA=N/A
SPLASH=splash10-0a5a-4941100000-37192cfc7250cd6a94b2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.44962	1212.0
55.05471	14998.5
55.29193	1094.8
57.07036	9477.3
59.04959	8064.7
67.05454	9931.8
68.40815	1318.4
69.07018	23376.3
71.04931	3284.9
71.08238	1213.6
71.08568	7895.5
79.05434	6536.0
81.07004	44616.7
83.04936	2989.1
83.08562	28099.5
85.06495	2911.2
85.10125	2272.1
87.97778	1448.6
91.05417	4322.4
93.0699	17530.4
95.04906	2132.5
95.08549	35848.8
96.08858	1299.3
97.06483	6922.3
97.10113	16550.2
99.04449	1708.2
99.08064	3834.7
102.49187	1276.6
105.06984	13720.2
107.0855	26552.2
109.06461	6770.6
109.10118	26582.5
111.08016	5189.2
111.11685	5742.2
113.09628	2382.5
117.06976	2748.0
119.08549	17360.6
119.09333	2269.9
121.0645	4287.9
121.10114	23057.5
123.08029	4605.2
123.11674	19532.8
125.09616	6171.7
125.13239	1987.7
127.1122	2420.2
131.08604	10471.6
131.0947	2001.4
133.10097	20659.5
135.08035	4598.8
135.11673	13566.6
137.09605	4792.4
137.13246	7649.5
138.1366	1570.3
139.11195	1942.5
143.08525	7093.8
145.10114	21458.3
147.08035	2528.4
147.11656	18655.1
149.09567	7245.1
149.13223	13626.6
151.1118	4029.7
151.14885	1579.7
155.08569	5285.7
157.10117	13030.9
159.08012	5168.2
159.11668	26774.4
161.09569	2962.4
161.13266	19111.4
163.11201	3077.4
163.14801	6000.2
165.09129	1696.9
169.10106	4036.1
171.08086	2936.0
171.10434	1406.3
171.11664	9760.5
173.09593	5001.8
173.13248	14010.3
175.11157	11734.7
175.14801	10380.7
177.12737	4158.9
177.16425	1392.5
179.14307	2649.2
181.10097	2733.1
183.11685	8610.6
185.13257	11058.0
187.11197	3160.9
187.14824	10557.9
189.12735	5022.7
189.16393	4549.2
191.1059	1992.3
191.14307	2005.8
195.1163	4270.4
195.13487	1585.0
197.13283	7998.5
199.13249	1902.4
199.14839	10265.0
201.12735	6926.3
201.16336	6934.4
203.14287	4710.8
203.18025	2047.6
209.13277	6698.5
211.14775	8878.7
213.12822	3539.9
213.16365	11536.1
215.14311	5809.2
215.17897	6587.0
217.19543	2649.0
223.1478	4635.6
225.12794	2200.5
225.16391	5728.1
227.14365	6628.5
227.17969	6006.6
229.15848	5865.5
229.19484	2347.1
231.13657	1963.3
231.17465	2795.2
231.21143	1573.1
235.14853	2258.7
237.16388	3823.4
239.18004	3727.9
241.15863	3110.7
241.1955	3831.3
243.17349	3402.4
243.21085	7516.6
246.23326	1480.3
249.16319	4686.6
250.17149	3548.8
251.17992	7495.4
253.15929	2577.0
253.19595	9092.0
255.21123	4082.1
257.189	2104.1
257.22498	2112.0
267.1745	6330.8
267.21033	2920.9
269.19003	12236.7
269.2178	1743.3
270.19623	2680.7
271.20605	7384.2
279.20935	2114.2
281.22528	3084.3
283.24139	13959.7
285.18481	2677.6
287.1998	11121.0
289.21548	1531.4
291.20963	2192.4
293.22601	1948.6
295.20514	2101.3
297.22098	3384.2
299.23853	1674.8
301.21671	3195.9
301.25204	3455.1
305.22852	2024.0
307.24384	1927.8
309.22134	1666.1
309.25717	1663.4
313.21475	3001.6
315.23199	4132.1
323.23718	2106.5
327.23056	2659.5
335.27289	2323.4
341.24683	2148.8
365.28345	3505.3
375.26437	2480.2
375.3067	3451.8
390.08847	1637.0
393.27243	15555.3
393.32034	11117.0
393.35553	4664.5
411.28571	21203.0
411.32574	28739.4
411.36533	13184.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HG
PEPMASS=411.326046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.0468; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HG
SCANS=2422
ADDUCT=[M+H]+
EXACTMASS=410.318745532949
FORMULA=N/A
SPLASH=splash10-03e9-3941200000-c9d44a3e2461c25d9326
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.04952	9203.2
71.08615	4431.0
71.72768	1464.3
72.08131	3424.5
79.0545	7990.7
81.07009	35077.5
83.04948	2442.3
83.08569	34393.0
84.08132	2883.0
85.06496	2068.5
85.10154	3871.4
88.42314	1332.0
91.05415	8746.4
93.07002	22283.1
95.04939	2983.5
95.08552	31748.9
95.09109	2030.7
97.0653	4699.7
97.10162	6855.9
101.05994	2463.2
105.06995	19583.6
107.08562	25958.7
107.09259	1528.1
109.06509	4037.0
109.10128	21946.7
109.10758	2040.0
110.06302	1448.9
111.11697	2349.4
115.07546	16281.4
117.07027	3981.8
119.0854	18259.8
121.06539	2440.8
121.10112	17782.3
123.08118	4871.4
123.1169	9105.0
125.13271	8673.6
128.10652	1549.3
129.06987	3421.7
131.08566	15610.8
133.10123	19710.1
135.08057	2047.9
135.11662	14051.0
137.09628	1892.0
137.13295	4889.2
139.07582	2166.1
142.07846	2130.4
143.0854	10279.3
145.10135	25101.0
147.11681	15770.9
149.09647	4922.6
149.13268	9577.6
151.07526	2027.1
155.08611	5475.2
156.11224	1510.5
157.10123	14921.1
159.11694	17320.1
161.09653	3512.7
161.13278	10880.4
163.11293	2014.0
163.14902	4989.9
167.08597	1582.8
169.10141	8209.6
171.11671	11906.3
173.09656	7489.4
173.13278	12052.4
175.11241	7010.6
175.14941	4922.1
177.16478	4716.3
179.10452	1575.3
181.10181	6456.4
183.11714	13459.5
185.13281	13685.3
187.1123	3611.8
187.14845	11500.3
189.12857	4093.3
189.16452	2477.1
191.10736	5963.7
191.18053	2182.7
195.11691	13757.4
196.12482	1899.6
197.13266	12408.7
199.11311	1640.9
199.14795	10988.6
201.12823	6399.0
201.16499	6252.5
203.18042	4060.6
205.10313	1822.2
205.19543	2122.9
207.11786	2173.6
209.13229	8957.5
211.1479	9043.3
212.35237	1728.7
213.12775	2629.6
213.16408	9631.2
215.14432	6027.5
215.18057	4627.9
217.1963	2647.3
221.13416	2404.2
223.14932	5633.4
225.16454	6994.5
227.1431	3541.4
227.18095	5086.6
229.15797	3365.0
231.21098	2011.0
233.15453	2323.6
235.14854	7424.8
237.16473	5616.4
239.18063	6294.9
241.15921	4705.1
241.19644	6105.5
243.17567	2250.2
245.18991	2203.8
249.16519	5942.4
251.18005	9726.5
253.15982	2363.3
253.1967	2698.8
255.17441	11219.8
259.16992	1697.7
263.17999	2199.2
265.19653	4724.0
267.125	1759.3
267.17514	8761.3
267.21097	3534.3
269.19104	13061.4
269.22525	3328.5
271.24194	3793.9
273.18433	1912.0
281.19299	2039.5
281.2258	3383.3
283.20746	2451.2
283.24234	2716.6
285.18668	7035.5
285.26056	2710.1
287.20087	8515.6
291.21115	4779.9
295.24219	3541.0
297.22198	2197.4
297.2562	2056.0
299.23895	2291.9
305.22742	2834.8
309.22116	4392.8
311.27328	2731.2
313.21756	1729.9
313.25296	1898.6
323.23672	3503.0
327.23438	3497.3
335.27426	7281.6
337.29095	4757.8
341.25162	3286.4
341.28607	2165.9
351.30792	2607.4
365.32306	4277.2
369.31668	4315.3
375.30539	7560.6
383.33441	3014.1
393.3114	25727.0
393.35538	9538.2
403.16986	1636.4
411.2048	8728.9
411.32669	102771.2
411.36682	21944.8
413.60797	2000.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HH
PEPMASS=411.325867
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.0467; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HH
SCANS=2423
ADDUCT=[M+H]+
EXACTMASS=410.318566699219
FORMULA=N/A
SPLASH=splash10-08gj-3941100000-29aac7845ec0e8156a94
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.93412	1161.3
55.05278	1103.6
55.05476	15222.8
56.15641	1362.5
57.03402	2865.5
57.07045	10129.3
59.04947	4808.7
66.60799	1229.5
67.05458	13310.1
69.07018	23469.8
69.48379	1257.3
70.87062	1258.3
71.04905	1946.0
71.08562	6406.3
72.83691	1413.2
79.05454	7867.3
79.45697	1236.9
79.83292	1168.8
81.07002	37272.9
83.04918	2806.4
83.08124	2332.8
83.08572	31445.2
85.06465	2733.2
85.10145	2286.4
91.05391	3508.4
93.06483	1704.1
93.06998	20601.9
93.12503	1205.6
95.04881	3866.5
95.07933	2231.2
95.08556	44690.7
97.06454	4095.2
97.10124	15881.7
99.04402	2738.0
99.08025	3904.4
105.06995	16261.7
107.07875	1772.0
107.08554	29334.2
109.0647	4387.2
109.09438	1744.1
109.10129	30506.1
111.0802	5732.0
111.11648	5364.6
112.2992	1314.5
113.0961	2208.9
117.06938	4947.3
119.08553	18081.6
119.91267	1329.4
121.06459	2543.2
121.10111	26182.3
123.08018	4997.5
123.11678	20331.6
125.09639	7493.5
125.13261	3042.9
127.11095	2913.6
129.07001	1765.5
131.08546	10899.8
133.09351	1367.5
133.10138	16583.4
135.07994	4915.8
135.11681	20289.6
137.09598	5272.8
137.13278	16783.6
139.07472	2344.3
139.11174	2988.8
141.06955	1685.7
141.09109	1488.3
143.08536	5860.7
143.73427	1371.9
145.10129	24130.7
147.08038	3275.3
147.11685	22138.4
149.09624	21667.2
149.13232	15001.5
151.11182	3269.8
151.14815	3730.9
153.12645	1462.2
155.08516	4609.4
155.1066	2123.8
155.14317	1930.0
156.03949	1518.6
156.82501	1528.4
157.10103	16443.6
157.12207	2333.5
159.08014	3539.4
159.11702	22163.6
161.09557	3998.1
161.1324	18577.0
163.11143	3571.9
163.14754	6209.2
163.76469	1535.0
165.16379	2194.4
166.65222	1400.2
169.04764	2232.1
169.10083	5146.7
171.11652	9363.0
173.09665	7026.0
173.1328	16046.7
175.11179	21136.1
175.14835	9312.1
177.1273	3840.6
177.16347	6135.0
179.14282	2633.0
181.10068	1849.9
183.11632	6514.3
183.94409	1575.5
184.03665	1624.7
185.13245	9897.0
187.1113	2853.6
187.14793	16498.3
189.11317	2316.4
189.12756	19405.9
189.16342	9251.2
190.00932	1426.9
191.14252	2561.6
193.15797	2022.2
195.11676	3135.1
195.13762	1654.4
197.09416	1748.4
197.13196	6070.3
199.13106	3889.2
199.14786	9509.7
201.12761	8478.5
201.16403	15177.4
203.14337	10873.7
203.17888	5182.3
205.15733	2767.7
205.19376	2182.2
207.1376	2243.2
209.13187	5458.3
209.15234	2365.1
211.14816	9376.8
213.12741	2402.3
213.16405	12935.5
215.14265	4964.7
215.17934	14025.8
217.15775	4427.7
217.19492	3180.1
223.1472	3933.7
225.16333	5957.3
227.10788	1887.7
227.1424	3495.0
227.17897	6625.9
229.15746	5092.6
229.19548	3356.8
231.17461	2874.4
231.21129	1831.9
233.15268	4569.3
237.16312	3778.2
239.17908	3282.2
241.15869	5926.8
241.19435	8810.3
243.17418	14509.0
245.15358	2637.1
245.18951	2638.8
247.16878	2427.1
249.16278	2595.9
251.17918	8295.8
253.19548	11065.6
255.21085	12437.8
257.18634	2659.9
257.22635	2135.3
259.16815	3151.4
267.1741	3995.5
267.20966	3157.7
269.18945	12131.4
269.22269	3283.1
271.20532	13171.9
273.22043	2892.5
279.20767	2082.0
281.22592	3431.3
283.21066	1905.2
283.24091	10801.1
285.18372	5479.9
285.21994	5167.5
285.25174	1793.6
287.19986	5891.0
291.21146	1910.1
293.22504	4143.0
297.2222	3253.6
297.25601	1931.5
299.23776	2755.0
299.272	1740.3
301.21756	1997.7
301.25131	3708.9
305.22592	2291.2
309.22098	3204.9
311.23621	4281.9
313.21622	3541.0
315.23099	4600.5
323.23688	5791.8
325.25174	1677.1
329.24307	1717.9
335.27216	2338.1
341.24673	4142.1
351.26926	2840.1
371.16077	2328.9
375.30319	8881.4
393.27536	3971.7
393.31573	28245.7
393.36078	1779.8
411.32431	95065.2
412.32855	2636.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HI
PEPMASS=411.3258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.0466; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HI
SCANS=2424
ADDUCT=[M+H]+
EXACTMASS=410.318500216036
FORMULA=N/A
SPLASH=splash10-03di-4945300000-e078628e1b8b9fc02b96
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05469	15863.5
55.05687	2393.3
57.03391	2322.1
57.07004	11591.2
57.64461	2041.0
64.7009	2476.7
67.05405	7352.7
69.06683	3309.8
69.07021	31566.3
69.16928	2004.5
71.04932	6319.1
71.08512	9159.6
77.48235	2458.4
77.83089	2454.8
79.05384	6302.5
81.06616	2309.0
81.06984	26466.8
81.50406	2190.5
83.04847	2573.7
83.08078	3008.9
83.08517	32005.9
85.10146	3019.0
90.05385	2305.4
91.0542	6301.4
91.55898	2420.0
93.07008	15776.8
93.07497	2497.5
95.08562	32548.6
97.06457	3205.7
97.10107	26094.3
98.91459	2493.2
105.03314	10072.0
105.06991	7648.7
107.08547	23451.5
109.06519	4652.7
109.10112	28897.7
111.11711	10654.3
117.0697	6375.9
119.08536	13653.0
121.06536	5189.5
121.10098	42675.5
122.69373	2487.3
123.08005	5876.1
123.11655	23849.7
129.07027	4061.6
131.08524	7018.3
133.06465	9050.4
133.1015	12926.8
135.08031	3174.7
135.11653	19016.3
137.09499	4317.3
137.13153	4214.9
141.06929	3419.8
143.08511	10868.9
145.1013	19148.5
147.08076	3563.0
147.11667	17256.8
149.13223	6849.4
151.14749	3360.1
155.08432	4619.2
157.10036	14772.7
159.07997	7421.1
159.11655	23540.5
161.09711	5064.8
161.1321	12732.1
163.11136	5069.9
163.14693	6228.0
169.10219	5697.4
171.1167	12682.7
173.09689	5812.1
173.13145	9945.4
175.1123	8098.0
175.14748	8426.3
177.12735	2573.4
179.14326	3907.7
183.11754	10061.2
185.13196	15198.1
187.11131	4860.8
187.14772	7740.6
189.16229	3568.3
191.17949	10210.3
195.11797	5733.2
197.13225	16603.6
199.14803	13873.7
201.12816	14039.5
201.16431	8227.3
203.14351	7835.8
209.13303	5069.5
211.14726	13669.4
213.16319	10471.7
215.14304	13565.6
217.15926	7852.7
221.13135	2572.7
223.14732	7720.2
225.16214	6617.4
227.14267	4917.7
227.17839	3189.7
229.15944	9623.4
231.17305	5079.0
231.20306	2498.7
233.15254	6358.1
235.14731	3185.2
237.16431	2948.2
239.17931	6761.4
241.1597	2839.5
241.19522	5978.0
243.1757	3857.2
245.18784	2980.4
249.16087	4126.3
251.17993	8641.7
253.19305	8488.0
255.21115	2847.4
257.18695	4960.1
265.19312	4161.6
267.17432	3386.2
267.20746	4600.2
269.19037	8629.6
271.20392	8176.4
279.20944	8631.9
281.22482	8290.0
283.20331	6361.1
285.18448	4950.6
287.20242	13688.3
289.12109	3198.0
291.21191	4102.9
295.20715	3457.9
296.43771	2760.6
297.21957	15807.3
299.23599	4350.1
301.21445	8063.6
305.22565	4570.2
309.21951	6656.9
311.23547	9130.1
315.23267	67043.3
323.23724	11319.3
325.24738	3429.9
327.23239	58326.8
329.24576	40415.8
337.2529	3357.6
341.24863	73936.7
353.28116	3700.2
355.26068	6787.9
375.30133	10037.2
393.27185	3772.1
393.3143	29289.4
393.35324	11329.4
411.15378	11154.7
411.3277	223501.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HJ
PEPMASS=411.326219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.047; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HJ
SCANS=2425
ADDUCT=[M+H]+
EXACTMASS=410.318919208334
FORMULA=N/A
SPLASH=splash10-0a5j-2920000000-b289f62e1fc305f8b764
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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273.18509	3016.9
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327.23166	5502.3
341.24933	7099.3
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355.26187	2362.4
375.26437	1878.6
375.30585	12949.8
393.31769	15018.7
394.3197	2293.1
411.3291	36867.2
412.3317	2922.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HK
PEPMASS=411.3263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.0471; sirius atomic difference: 5C, 4H, -3O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HK
SCANS=2426
ADDUCT=[M+H]+
EXACTMASS=410.319
FORMULA=N/A
SPLASH=splash10-0c01-3941100000-ba6271502d48ea877531
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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137.09615	6575.0
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281.22684	5112.9
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309.22189	3283.7
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351.27048	2509.7
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375.26382	2853.4
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393.27649	5809.9
393.31656	38915.6
411.2359	8966.6
411.28641	8443.1
411.32693	59000.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HL
PEPMASS=411.327216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.048; sirius atomic difference: 4H, 2N, -1O; buddy atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HL
SCANS=2427
ADDUCT=[M+H]+
EXACTMASS=410.31991625
FORMULA=N/A
SPLASH=splash10-072i-0963100000-194b6ff8cd49c7c589e6
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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394.31818	54.0
409.27325	66.0
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413.28403	41.0
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592.85364	46.0
718.02197	44.0
851.5769	58.0
1380.26514	52.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HM
PEPMASS=411.328414
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.0492; sirius atomic difference: 5C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HM
SCANS=2428
ADDUCT=[M+H]+
EXACTMASS=410.321113867353
FORMULA=N/A
SPLASH=splash10-02tc-6973100000-993f99d6da97ffebfd25
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HN
PEPMASS=411.361016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.0818; sirius atomic difference: 6C, 8H, -4O; buddy atomic difference: 6C, 8H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HN
SCANS=2429
ADDUCT=[M+H]+
EXACTMASS=410.3537164
FORMULA=N/A
SPLASH=splash10-0h01-1941000000-5e5a3b9f1808f754a02b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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411.28412	592.0
411.3602	3360.0
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412.30652	172.0
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641.46448	148.0
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853.53723	120.0
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1192.82458	164.0
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1306.46521	124.0
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1367.10486	120.0
1369.8866	324.0
1379.00012	104.0
1383.4292	204.0
1386.22131	116.0
1392.20813	232.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HO
PEPMASS=411.3625
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.0833; sirius atomic difference: 6C, 8H, -4O; buddy atomic difference: 6C, 8H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HO
SCANS=2430
ADDUCT=[M+H]+
EXACTMASS=410.3552
FORMULA=N/A
SPLASH=splash10-0532-3920000000-05f1aa3be12b49554d1f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05474	24366.8
57.03397	4772.1
57.07033	11982.4
59.04956	11311.9
61.9057	1193.9
66.36319	1267.1
67.0546	18043.9
69.0338	2015.5
69.07022	30174.2
71.04947	4153.2
71.08582	13043.0
74.09637	1388.2
79.05447	10211.6
81.03396	1611.8
81.07005	51800.2
83.04927	3988.1
83.08567	42999.6
85.06478	4672.8
85.10136	4520.8
91.05418	5790.5
93.06995	27474.8
95.04945	3685.9
95.08556	51455.8
97.0649	7857.8
97.10121	22216.4
99.04397	2430.0
99.08051	5443.1
105.06998	16196.2
107.04922	1530.6
107.08549	33230.2
109.06499	3626.6
109.10121	41896.8
111.08056	8499.7
111.11662	7288.0
113.09602	2510.8
117.06975	4364.5
119.08544	21784.7
121.06477	3415.9
121.10121	29482.9
123.08028	4661.8
123.11684	26566.5
125.09591	11131.6
125.13223	3143.1
127.07507	1982.9
127.1115	7541.5
131.08545	10092.3
133.1012	22422.6
134.61414	2166.4
135.08022	6416.4
135.11685	22802.6
137.09628	5121.9
137.13239	12910.6
139.07629	1954.3
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141.0905	1701.7
143.08525	8358.0
145.10114	22790.0
147.08011	3541.5
147.11678	25803.7
149.09619	86325.3
149.13246	16609.8
151.07533	1638.3
151.112	2599.4
151.14818	2957.2
153.09113	1848.2
155.08557	3871.2
155.14314	24908.8
157.10152	17279.7
157.12209	10855.5
159.08035	4591.9
159.11694	27980.8
161.09621	7317.3
161.13264	23280.3
163.11253	7583.3
163.1479	11820.3
165.12701	3250.8
169.10091	6689.9
171.1169	10413.0
173.09584	6900.8
173.13228	14885.6
174.10425	1935.4
175.11186	52520.5
175.14821	14281.2
177.09061	2085.0
177.12701	4917.8
177.16367	8175.9
179.17807	2273.7
183.11665	5798.2
185.13277	10557.8
187.11185	4950.2
187.14827	18273.9
189.12727	59147.7
189.16354	10738.6
191.10576	2734.6
191.14316	4394.6
191.17917	3872.9
193.12236	1677.0
193.76515	1565.8
195.1176	2285.4
195.13771	3007.5
197.1322	9405.6
199.13229	3404.9
199.14847	10026.0
201.12723	11091.8
201.16388	13880.6
203.1429	22950.4
203.17993	5246.9
205.15923	2753.9
205.19569	2044.6
209.13287	5842.9
211.1485	6847.2
213.16345	15342.2
215.1442	8582.7
215.17889	8291.0
216.39771	1450.6
217.15945	7057.0
219.13889	2842.9
219.17499	2296.3
223.14816	3124.5
225.12955	2134.5
225.16475	3703.8
227.14365	3613.6
227.17891	6665.8
229.15837	6799.7
229.19527	4135.7
231.17493	3392.1
233.15378	3822.1
235.14813	1954.2
237.1633	2792.0
239.17949	4860.6
241.19507	6262.3
243.17433	3918.0
243.21124	5339.2
245.15356	4143.3
245.19083	2630.2
247.16861	2067.4
249.16399	1694.0
251.17892	6358.5
253.19543	10516.9
255.17615	1440.4
255.21127	9152.4
257.18787	2569.4
257.22623	4965.1
259.20535	1725.7
265.19513	2076.9
267.17413	3754.7
269.19226	14569.5
271.17001	2081.5
271.20514	8442.3
279.21124	2876.1
281.22653	2828.6
283.2092	1557.4
283.24191	5960.1
285.18594	3898.9
285.2211	2708.4
287.20093	4945.2
293.22565	2527.2
295.20413	2482.4
295.24066	2087.6
299.23663	4069.8
301.21768	1822.2
301.25266	2293.9
305.22522	1796.0
309.2215	2728.3
309.25522	2218.7
313.21744	3350.7
315.23129	3116.7
323.23685	5406.1
327.23157	1840.4
329.28409	1860.8
335.27325	3077.4
341.24765	4070.0
341.28482	2743.6
353.28452	2381.6
371.1665	1888.0
375.30463	4889.7
393.27307	4315.3
393.31537	19995.9
393.34982	2213.9
411.2406	3979.3
411.28189	6183.0
411.3255	64855.0
411.36533	22952.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HP
PEPMASS=411.363159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.084; sirius atomic difference: 6C, 8H, -4O; buddy atomic difference: 6C, 8H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HP
SCANS=2431
ADDUCT=[M+H]+
EXACTMASS=410.355859179688
FORMULA=N/A
SPLASH=splash10-08gi-3931200000-721ddcf26ceb4df1cd44
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.06541	1465.1
71.04961	6892.4
71.0859	7813.5
71.59375	1284.9
72.08117	14342.5
74.09725	1505.4
79.05447	10892.6
81.07018	44237.1
83.04939	3100.4
83.08582	29427.3
85.06524	2312.5
85.1016	4343.6
91.05437	7395.6
93.07017	22665.1
95.04983	2723.2
95.08575	45374.9
96.08903	2092.5
97.0132	1397.7
97.06508	5955.1
97.10142	13836.9
99.08069	2179.7
101.06009	1573.7
105.07011	20884.3
107.08567	32415.0
109.06508	4689.0
109.10136	41955.0
111.0807	3119.5
111.11716	6896.4
115.07569	10850.7
116.07088	3383.1
117.07005	4455.2
118.08627	7706.1
119.08565	23709.4
121.06503	4818.3
121.10138	28296.6
123.04195	4106.8
123.08042	5809.9
123.11705	16566.7
125.13256	7986.7
129.07031	4175.3
131.08578	13316.4
133.1012	18875.4
135.0809	2218.2
135.11711	20233.2
135.57285	1526.2
137.05826	1862.4
137.09592	2102.8
137.1328	7408.4
139.11176	1562.9
143.08595	8363.8
145.10153	24294.1
147.08038	1586.8
147.11723	21615.3
149.09604	12074.1
149.13278	11052.3
151.07553	4816.4
151.11182	1904.7
151.14833	3142.9
152.07915	2053.8
155.08514	3657.0
157.1015	14970.2
159.11723	24230.3
161.09636	4505.3
161.1328	16106.1
163.11217	4969.4
163.14854	9237.6
165.09052	1933.4
169.1017	6589.7
171.1172	13124.7
173.09668	3885.9
173.1328	14980.5
175.11215	10248.2
175.14835	9307.6
177.12776	2923.2
177.1647	4736.7
179.1057	1752.6
181.10202	4303.3
183.11711	9278.6
185.13268	14860.8
187.11243	2793.5
187.14871	16790.1
189.12729	9858.8
189.16432	6803.1
191.10687	5571.5
191.14455	1813.3
191.17892	1914.7
193.08376	2057.1
195.11757	7555.5
196.12492	2088.6
197.13297	9026.6
199.11278	1702.8
199.14828	12108.2
201.12794	3132.7
201.16409	12322.2
203.10681	3718.2
203.14413	5253.7
203.17996	7083.0
204.11102	2616.7
207.11751	2399.3
207.13637	2237.8
209.07925	2378.3
209.134	7549.1
211.14891	7987.4
213.12791	3394.4
213.16444	10878.5
215.14362	4180.6
215.18076	7946.1
217.19594	3333.2
219.17429	2133.4
221.13316	2243.4
223.09497	3102.6
223.14906	1665.5
225.16443	5764.1
227.18042	6018.9
229.16101	2963.2
229.19545	5605.4
231.17456	2335.2
231.21178	1916.6
235.14896	2700.2
237.11104	2103.4
237.16222	2837.5
239.18007	5302.2
241.19543	9285.9
243.21251	3916.5
245.18964	2166.3
245.22572	2202.7
249.16415	4020.0
251.17952	7964.0
253.19527	6534.2
255.17589	7965.6
255.21133	4838.0
257.19366	2198.9
257.22736	3916.8
259.2063	2731.5
259.24121	1856.8
265.19565	2753.6
267.17517	4530.2
267.21207	3220.8
269.19052	9062.1
269.22314	2785.2
271.20557	4657.4
271.24203	3732.3
281.2272	5638.6
283.24274	5120.8
285.18518	2939.4
285.21857	2404.8
285.25763	2877.4
287.20041	3723.7
287.23688	4529.2
287.2688	1836.3
291.21118	2084.3
295.24356	4896.8
297.25903	3609.1
299.23901	3585.7
299.27267	2310.4
305.22794	3165.2
309.22217	3177.4
309.25604	3482.6
311.27475	2697.0
311.56042	2387.8
313.25259	3553.8
315.2688	1942.0
323.23883	4147.3
323.27344	2209.2
327.23282	4039.7
335.27411	4793.9
351.30478	3215.2
353.28354	1975.1
365.32132	2710.0
367.33789	2837.3
369.31796	2543.9
375.30505	3550.4
383.33127	1962.4
393.30704	17311.9
393.36115	19691.7
411.20599	9929.4
411.3251	67887.4
411.36551	74811.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HQ
PEPMASS=412.216223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.937; sirius atomic difference: -2C, -5H, 1N, 1S; buddy atomic difference: -2C, -5H, 1N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HQ
SCANS=2432
ADDUCT=[M+H]+
EXACTMASS=411.208922655498
FORMULA=N/A
SPLASH=splash10-0np3-4963000000-f4b777303e3acf476dda
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01873	6117.4
55.05506	51286.8
55.05744	4509.1
57.07075	16139.1
58.99599	20642.8
59.05002	6719.2
67.05506	35674.9
69.07072	28305.0
70.06589	10895.4
71.04996	9925.8
71.08627	16529.5
72.08142	7184.2
74.09705	33614.3
76.02241	14068.9
76.04007	248094.9
79.05502	47996.6
81.03421	16299.8
81.07065	98283.8
82.06606	5573.5
83.04987	8878.3
83.08627	55148.6
84.08167	12477.0
85.06545	39612.5
85.30962	5240.0
86.00674	24964.6
86.09711	18905.9
86.99067	33075.0
89.04008	4732.1
91.05502	33314.9
93.07062	73655.7
95.04993	29922.3
95.08621	98803.2
97.0109	11222.9
97.06558	13603.8
97.10173	7241.7
98.09708	74370.0
99.08124	13628.1
100.02205	5133.0
100.07619	7457.9
101.06075	4943.7
105.0013	39051.9
105.07045	87750.2
107.04996	10149.4
107.08601	100085.7
109.06534	18494.0
109.10182	52379.8
110.0972	10653.3
110.83653	4832.8
111.02689	19791.1
111.08092	22562.7
112.07631	11728.8
113.0603	6965.6
114.03793	7071.9
114.05548	5562.9
117.07034	21711.1
119.08604	70260.8
120.01214	4799.7
120.08099	8680.5
121.06531	34512.4
121.10158	47797.4
123.0809	40402.9
123.1171	23060.1
125.09652	11662.5
127.07534	7728.4
129.07043	15535.2
131.08597	62119.1
132.01184	67059.2
133.06548	7369.5
133.10161	82097.5
135.08112	24182.6
135.11729	43615.8
137.09694	26657.3
138.0918	19223.7
139.07581	7301.4
143.08597	33462.6
145.10155	75799.9
147.08064	5660.0
147.11729	58129.3
149.09662	36028.8
149.13297	20093.5
150.12843	10835.6
151.11217	19948.3
152.07085	5546.8
152.10817	15167.6
152.14374	6851.5
153.09102	5276.0
154.12352	5358.8
155.08627	19508.4
156.06886	9203.9
156.08447	96835.5
156.10117	8273.7
157.10136	60275.3
158.0816	117541.4
159.03493	12896.3
159.11722	99935.1
160.07599	5262.4
161.09628	13518.5
161.13281	41597.6
163.11229	18899.5
163.14804	6074.4
164.10742	5348.4
166.12442	7778.9
167.07365	9048.5
167.08926	54269.3
167.10619	7502.6
168.08513	10812.8
168.13858	5735.8
169.10167	36184.1
170.10016	12645.0
171.11703	63959.9
172.09734	8317.3
173.09679	12633.4
173.13319	36464.4
175.09743	7310.0
175.11215	21860.4
175.1489	20906.0
177.1279	18312.7
178.12369	11426.9
180.10211	9065.9
180.13962	5747.4
181.08559	11957.8
181.10249	13547.1
183.08446	10788.3
183.1174	42588.6
184.09734	8912.1
185.09698	7507.2
185.13284	71672.2
186.09126	12277.0
187.11163	14821.8
187.14874	29628.8
188.07439	10559.0
189.1281	16723.6
189.164	12698.3
191.14359	5686.3
192.13893	44045.3
193.06859	11399.2
193.10455	7069.1
195.08415	7216.5
195.11761	20935.2
196.07967	51555.8
197.13306	36732.7
198.11281	14679.7
199.14862	98204.5
201.16428	26582.0
202.09019	408037.9
202.12372	8955.6
205.09935	4873.1
207.08429	18478.9
207.11847	5770.8
209.09938	9845.1
209.13353	146173.6
210.0947	30808.6
210.11383	7322.3
211.14861	70741.5
212.12848	7673.0
213.12769	20245.1
213.16428	137364.7
214.09029	40466.3
215.09918	12810.5
215.1436	12086.3
215.18007	18461.7
216.10544	15320.7
217.15906	6697.6
219.15149	6454.3
219.85484	20091.3
222.11647	7062.1
223.14957	30445.1
225.16435	67443.0
227.14354	113031.0
227.17998	71486.6
228.1053	16404.2
229.15935	32040.9
231.13826	14869.4
231.17511	5135.0
233.15544	10764.6
235.15076	6470.0
237.16495	32141.0
239.17917	30445.4
240.106	9705.1
241.16003	23992.5
241.19553	47047.8
242.0851	31960.3
243.1756	24156.7
249.1649	12642.5
250.14505	13794.8
251.17975	10531.5
253.13484	6242.6
253.16455	8732.6
253.19603	17257.5
254.20483	5140.3
255.17488	16870.0
256.10187	6551.9
256.13574	12213.6
260.09561	63023.6
263.17941	18986.9
264.16147	6187.9
265.19467	7942.4
267.17664	5369.4
273.10498	5740.5
273.18472	10004.6
274.01474	19475.6
274.1124	24224.8
275.20102	5542.4
277.16205	18004.9
277.19641	12914.3
279.21039	13613.0
280.16025	6821.9
281.19226	9289.1
281.22687	26510.5
287.14664	6803.4
288.03091	14241.9
290.21118	12452.8
291.19501	23868.4
293.22025	21495.0
295.20621	14044.2
295.24289	41592.3
304.18796	5953.7
305.15793	26643.4
305.22742	10213.8
307.21494	58722.4
308.22244	30962.4
309.2225	6393.0
309.25885	17048.5
319.24265	162285.2
319.28506	5970.2
321.62213	4962.8
323.16861	49208.3
323.23831	27196.9
325.18448	9846.2
337.25342	231654.2
341.24835	257394.9
341.29636	7816.1
348.19934	8552.1
349.18515	11720.1
359.2598	32301.7
366.1636	7319.0
366.21436	28786.4
376.19409	5097.0
394.20575	29787.2
394.2688	10290.9
412.21664	155005.4
412.28406	142254.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HR
PEPMASS=412.216754
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.9376) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HR
SCANS=2433
ADDUCT=[M+H]+
EXACTMASS=411.209454143285
FORMULA=N/A
SPLASH=splash10-06vu-3963000000-22a5c1a8185e79b35cdf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.16902	4738.8
55.01866	8270.6
55.05506	39302.7
57.07063	10960.4
58.99591	6408.1
59.04972	4900.0
64.93365	4707.7
67.05505	38340.0
69.0706	29618.6
70.06585	11172.5
71.04998	6833.9
71.08625	8308.1
72.08157	16652.8
74.09718	11717.6
76.04004	301925.0
76.04425	4360.9
79.05503	41306.9
81.03412	4854.9
81.07061	95909.4
82.0657	5192.2
83.0497	12572.9
83.08624	42736.9
84.08119	7393.1
85.0655	41942.7
86.00634	6815.6
86.09715	36617.6
86.99032	14320.1
91.05484	46274.7
93.07053	66985.7
95.04959	15169.6
95.08611	105026.5
97.01113	4830.5
97.06548	11204.7
97.10165	13979.7
98.06078	5441.7
98.09692	38826.9
99.08086	13375.6
105.00092	21539.7
105.03403	7727.2
105.0704	105021.6
107.08598	123818.9
109.06511	11401.4
109.10164	74434.6
110.06073	5234.3
110.0969	7270.5
111.02704	8677.1
111.08067	11395.2
112.07586	20105.8
114.05515	11840.9
116.93933	4571.3
117.07024	18261.7
118.08669	5155.3
119.08599	79561.8
120.08112	10851.9
121.06533	42438.9
121.10159	63835.3
123.04402	8118.0
123.08079	28472.7
123.11736	23559.7
125.09687	11571.4
129.07033	11243.1
131.08589	58101.7
132.01176	37266.6
133.10146	81537.3
135.0807	17676.1
135.11726	42541.8
137.09642	15366.1
138.09119	19678.5
141.07047	5161.7
143.08598	40833.4
145.10146	86331.8
147.07973	6433.9
147.11714	68546.3
149.09653	28782.7
149.13271	18246.9
150.12685	4706.7
151.1118	19711.4
152.1076	12693.2
155.07178	4061.3
155.08569	21329.8
155.09894	4543.9
156.06604	8653.5
156.08417	40479.0
156.10031	7912.3
157.10162	83838.0
158.08145	142702.1
159.11703	126503.4
161.09644	9302.0
161.13277	66461.2
163.11183	16975.8
163.14816	8869.2
164.1073	6238.7
165.05482	6166.5
166.12256	6095.7
167.08931	26929.1
168.08339	5254.5
168.1389	6699.1
169.10121	40094.7
170.09894	5928.8
171.08141	5618.0
171.11723	80209.9
172.09729	6400.8
173.09613	8750.9
173.13271	47421.6
175.11215	30398.6
175.14848	30457.1
176.14409	5628.5
177.12762	17208.5
178.12256	7784.7
179.10587	5385.5
181.10164	16150.5
183.08299	6798.4
183.11722	52777.8
184.09721	11518.6
185.09593	13161.7
185.13292	86582.2
187.11191	18536.4
187.14825	38842.1
189.07265	5661.8
189.12712	19567.0
189.16324	13980.5
191.14325	8051.4
192.13843	17002.6
193.0672	5245.7
195.08327	5997.2
195.11751	22547.1
196.07985	35040.1
197.13277	41687.4
198.11296	16772.4
199.11354	4896.0
199.12871	6221.4
199.14865	122952.5
201.12869	7561.2
201.164	43899.4
202.09023	160202.5
202.12273	57113.8
203.14348	18863.7
207.08304	6950.3
209.09901	8549.6
209.13292	194484.9
210.09372	15881.6
210.11404	8470.9
211.14862	86573.1
212.12852	10105.2
213.12657	15958.8
213.16414	150917.3
214.09116	22100.7
215.14294	13683.9
215.17958	31652.3
216.10489	8256.0
221.25514	15476.7
221.28149	9751.4
223.14848	50964.6
224.12781	12049.0
225.16418	75153.3
227.14288	139457.5
227.17941	99290.6
228.10541	13961.6
229.15886	40791.6
231.13844	11178.4
235.14799	7340.6
237.16406	29537.8
239.17989	41248.0
241.16029	26472.4
241.19537	54740.4
242.08559	23053.6
243.17566	28328.5
247.16959	5495.0
248.12775	6235.3
249.1636	15621.6
250.14371	11226.1
251.1788	9702.4
253.13219	7620.1
253.16272	6259.4
253.19492	18435.6
254.20316	6313.8
255.17444	20519.9
255.20834	8755.8
257.19083	6345.6
260.09528	42699.5
263.17871	26744.3
264.15884	6276.3
265.1962	16295.8
267.17715	5261.0
269.19135	8340.7
274.11029	18937.2
277.16235	8346.8
277.19443	19978.4
278.17792	5741.8
279.21069	18608.0
281.19247	7664.9
281.22623	32594.9
284.16504	10529.6
290.20929	9971.4
291.20023	7957.2
293.22839	43868.3
295.20554	26039.0
295.24219	57340.3
305.15771	14490.5
305.22443	13143.9
307.21524	27297.9
308.22189	9565.0
309.22131	9988.4
309.2579	21596.7
313.15393	6274.0
319.24268	209961.4
323.16956	25138.2
323.23642	28005.8
330.13315	5550.7
337.25302	325995.5
341.24805	286964.2
341.29593	10209.4
348.19983	12555.4
359.25726	34914.1
366.16727	7466.8
366.21304	10406.3
394.20422	14855.7
394.26718	6538.2
412.21545	69791.8
412.28391	169713.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HS
PEPMASS=412.233129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=36.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.9539; sirius atomic difference: 1C, -5H, 1N, -2O, 1Si) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HS
SCANS=2434
ADDUCT=[M+H]+
EXACTMASS=411.22582937607103
FORMULA=N/A
SPLASH=splash10-0006-8519200000-7aa12e0c5891282e218b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.95905	1210.9
51.03928	1248.0
53.94859	1252.2
58.55672	1453.4
60.08156	4863.9
67.05492	6960.5
69.07052	1713.7
79.05479	4702.5
81.0705	8417.0
84.04502	3365.9
85.02897	27778.1
91.05459	3262.4
93.0706	5124.3
95.08602	5327.2
105.0705	4134.6
107.08559	4087.9
109.10181	2360.9
118.08695	1629.5
119.08612	3831.9
130.05013	6894.3
131.08534	1972.7
133.10162	3023.6
135.11768	2311.9
145.10144	4657.1
149.09692	1679.2
159.11694	3482.5
163.14711	2296.1
171.11693	4971.4
173.13219	2238.4
187.14844	1821.5
195.89491	1524.6
213.16342	3665.1
224.03398	1717.3
231.13809	1734.6
264.77374	1767.2
281.22589	2981.8
305.22729	1988.8
323.23627	3194.1
335.22064	1991.6
341.24768	47812.9
359.25797	19630.9
394.29593	6784.1
400.09567	2101.9
412.30862	21697.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HT
PEPMASS=412.233967
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 16.9548; sirius atomic difference: 1C, -5H, 1N, -2O, 1Si) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HT
SCANS=2435
ADDUCT=[M+H]+
EXACTMASS=411.226667033276
FORMULA=N/A
SPLASH=splash10-052f-3619000000-e392b4d765535b21bb5d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.80473	943.1
59.04967	4163.8
59.94215	917.7
64.16442	965.8
67.05465	6253.1
69.07024	2022.0
70.06553	1373.2
70.56424	1037.7
71.04939	1420.2
71.08601	916.8
79.05429	1845.9
81.07009	13441.1
83.08575	3801.4
85.06475	1144.0
90.81048	1507.2
91.05437	2381.9
91.89194	1444.2
93.06995	6195.0
95.08558	8430.3
97.06511	2628.6
99.04407	1976.4
105.07021	2390.6
107.08569	4069.1
109.06487	1977.1
109.10137	3527.3
111.0806	1465.3
117.07014	2708.8
118.19221	1323.9
119.08591	2354.9
121.1014	4226.9
126.02239	1211.0
131.08611	3394.4
133.10153	5951.0
135.11719	7124.4
137.09662	1427.2
145.10133	2464.9
146.70413	1062.8
147.11714	3034.2
149.09682	1380.3
149.13275	6740.4
151.07518	1176.9
155.55058	1026.8
157.55301	1144.8
159.11708	9595.9
161.06006	1097.2
161.13274	1319.0
163.11171	1544.0
163.14835	1530.8
165.05508	5312.7
165.12805	1091.3
167.10695	1461.3
168.07436	1098.6
171.11696	3386.5
173.13268	3054.4
175.03893	1722.2
175.07562	1216.7
177.12784	6185.2
185.13248	1971.4
195.11777	1165.1
195.13853	14593.1
196.14226	2117.5
197.13315	1286.8
199.14874	1866.7
213.12761	5480.4
213.14908	4649.2
213.16403	5473.8
215.1797	1578.2
231.1377	3519.7
247.17058	1442.5
259.16937	1545.6
279.21118	1666.1
281.22711	5509.9
282.23099	1566.2
282.48297	1274.8
298.61456	1087.5
305.22635	3601.5
323.23669	8723.8
324.07925	1254.7
324.24136	1482.5
341.17599	2436.8
341.24774	76060.5
342.2511	20489.7
359.01035	1224.7
359.18558	16498.2
359.25836	24592.7
360.18893	6509.8
360.26184	6057.2
377.19574	3028.6
413.25034	1230.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HU
PEPMASS=412.28535
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0062; sirius atomic difference: 3C, -1H, 1N, -2O; buddy atomic difference: 3C, -1H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HU
SCANS=2436
ADDUCT=[M+H]+
EXACTMASS=411.27805024839904
FORMULA=N/A
SPLASH=splash10-0006-3958100000-d2f3429349135e77b883
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.17737	1357.4
55.05405	6111.2
57.07003	1831.5
62.08753	1092.2
64.47587	1040.2
67.05384	10685.4
68.2897	1215.0
69.06932	6876.0
69.07281	1513.4
70.88606	1345.4
73.02793	1400.7
74.2969	1550.0
76.03865	67556.2
76.04341	7234.2
79.05349	8146.4
81.06914	33956.2
83.08466	7917.8
85.02757	7722.0
85.06391	10214.1
91.05434	11744.8
93.06998	38699.2
95.04832	3106.3
95.08456	26279.0
96.08818	1398.8
97.06461	4007.5
97.10064	2691.3
99.07968	5605.0
101.05888	1597.2
102.09048	1341.7
104.89101	1346.2
105.06998	28180.0
107.08562	34139.7
109.06384	2637.7
109.10127	19423.7
111.07941	2096.9
112.0751	2349.2
117.06863	6374.2
119.0856	24523.3
121.06423	1656.6
121.10117	23103.6
123.07924	5473.7
123.11692	11122.2
125.05919	1646.6
125.09554	5928.2
128.32146	1285.1
129.06857	3091.1
131.08568	21036.9
133.10127	25613.9
134.10281	1560.8
135.07948	5847.1
135.11671	16294.7
137.09492	2552.0
137.13187	1691.4
141.01698	6975.2
143.08534	10035.9
145.10109	30148.7
147.11696	24847.9
149.09555	3074.4
149.13229	9953.1
151.11067	2587.7
153.08998	1436.2
155.08447	6724.1
157.10127	18582.7
158.08141	37043.0
159.11702	39477.5
161.01559	1362.2
161.09573	2856.4
161.13271	27930.2
163.03781	2199.0
163.11092	2476.4
163.14742	6693.6
165.08997	1858.1
165.1268	2289.4
167.10692	3843.6
169.10013	7747.8
171.11679	21087.7
173.13231	20575.5
173.3876	1454.3
175.11057	5887.9
175.14781	12350.7
176.1503	1458.5
177.12762	10198.7
179.10521	2139.3
181.08492	5666.7
181.10004	2009.8
183.11639	8056.1
185.1324	16773.2
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187.11102	8388.5
187.1485	10602.2
187.19073	1368.3
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189.16289	3203.8
191.10646	1580.7
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195.11549	7111.4
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198.11163	1337.7
199.12976	1808.5
199.14819	42313.4
199.16585	2708.8
200.1722	1361.0
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201.16344	11094.7
203.14268	2371.0
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211.14725	16174.7
212.12581	1605.3
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214.16675	2811.5
215.14278	5319.5
215.17934	8904.5
217.15802	2322.3
219.1021	13542.3
219.13708	2292.4
219.17412	2690.9
223.14735	6718.9
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227.17886	17376.7
229.15889	10393.1
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233.15366	10144.8
237.14656	21264.2
237.18362	8414.2
239.17917	9505.9
241.15804	8248.4
241.19469	10024.6
243.17346	6395.1
245.15408	5805.1
247.16797	6443.5
249.16391	2496.6
251.1785	2124.8
253.19426	5596.1
254.20222	2935.9
255.17319	3080.2
255.20995	5246.4
257.19113	10033.3
259.16925	6190.7
263.17899	2098.1
266.17209	1700.6
279.21149	11346.9
281.19308	2179.6
281.22583	22013.6
282.22845	1514.6
293.22592	1667.3
295.24005	2574.4
299.20255	1925.2
305.2254	12828.8
309.25726	1412.8
319.24237	35585.1
320.21957	1995.6
323.23691	41569.9
324.24097	2388.8
332.22208	7445.2
337.25217	53978.3
338.25543	8650.2
341.24792	350384.0
342.25116	42103.5
359.2587	108357.1
360.2616	11340.1
377.27005	7088.5
395.29483	2224.6
412.21497	4443.7
412.28418	72575.1
413.18201	2781.1
413.28879	7905.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HV
PEPMASS=412.289673
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0105; sirius atomic difference: 3C, -1H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HV
SCANS=2437
ADDUCT=[M+H]+
EXACTMASS=411.282372851563
FORMULA=N/A
SPLASH=splash10-0a4l-9316000000-f444b8b54a9cca921fc5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.08853	1096.3
53.64925	808.3
54.30795	1021.2
56.23234	987.8
56.4817	824.8
57.03396	3182.1
58.35825	878.8
59.04963	55358.1
60.05295	2853.3
60.52237	852.9
63.16428	900.5
65.49434	1006.7
66.2411	976.8
67.05467	1285.2
67.43524	939.7
67.79943	1052.5
70.79456	895.6
77.21233	982.7
80.57925	921.7
81.07009	1745.7
84.78877	982.8
87.04414	15908.5
88.04736	1428.7
93.06995	2025.1
93.46525	1011.6
93.67088	1032.2
94.97477	991.8
95.08553	1123.9
97.06484	1812.5
99.04425	1259.5
99.08051	1097.7
109.06487	1331.5
117.09119	14980.4
118.09463	1492.5
118.20862	985.0
119.08573	1417.7
123.04205	1411.5
123.1171	1384.5
133.1015	1485.8
147.11719	1531.2
159.11673	2823.4
166.12271	1385.2
171.1167	1854.0
174.07054	987.7
175.1333	4438.0
185.13287	1552.2
186.11061	1192.7
193.12286	1320.9
213.12761	2444.3
213.16402	2218.7
223.09471	1946.8
225.88289	1172.1
227.96066	1147.2
228.40039	1184.8
231.13824	1824.0
279.21085	1601.9
281.22552	2765.3
300.59406	1257.9
305.22675	1355.0
323.23672	4280.9
341.24762	43008.2
341.26852	2045.1
342.25085	9357.2
343.25488	1243.1
348.11816	1375.9
359.25833	12441.3
360.26236	3802.6
376.43759	1378.1
395.1814	1239.0
433.12753	1232.2
435.68542	1146.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HW
PEPMASS=412.306331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0271; sirius atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HW
SCANS=2438
ADDUCT=[M+H]+
EXACTMASS=411.299031068138
FORMULA=N/A
SPLASH=splash10-0006-0219000000-4dedb78d89531c310fd8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.16963	2835.2
53.77708	2814.6
57.34701	3292.3
81.07068	4396.9
87.50848	3689.2
95.08648	4718.3
98.12624	3498.3
105.07021	6316.1
107.08578	7343.8
109.10061	3639.0
117.07041	4343.8
118.08673	18959.7
119.0853	6977.9
121.10133	4540.2
123.04195	7114.0
123.08161	4054.7
128.86421	3384.1
131.08575	5394.2
133.10136	6909.4
145.10136	7468.1
145.13411	4538.1
147.11673	7339.9
149.13271	4072.5
157.10092	4393.5
159.11653	21127.3
161.13257	14643.8
167.92784	4074.7
169.10109	7577.8
171.11688	9735.1
173.13249	5370.0
175.14839	6962.9
179.10638	4431.6
185.13245	9614.2
193.12251	10230.4
199.14764	6317.2
201.16341	4355.6
209.07811	8244.2
213.12796	19683.9
213.16299	22913.3
223.0938	8384.4
225.16293	4549.0
227.17897	4106.8
229.15759	4443.5
231.13795	12713.8
233.15303	10083.0
245.1534	7688.9
247.16866	12822.9
248.17191	5816.3
259.16873	7650.0
272.21988	3887.9
279.21121	9337.7
281.22629	27342.7
305.22708	15688.3
323.23666	44448.2
324.2392	17197.9
341.24725	399846.5
342.2092	7451.9
342.25037	113649.1
359.18793	7332.2
359.25766	155483.0
360.26138	49498.7
377.26871	13838.3
412.31342	18201.4
413.19354	11404.4
413.2533	23816.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HX
PEPMASS=412.305973
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02683H, 1N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HX
SCANS=2439
ADDUCT=[M+H]+
EXACTMASS=411.298673453912
FORMULA=N/A
SPLASH=splash10-0006-0229000000-295c44c164b9b25c41e6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05472	18569.9
79.16651	3426.9
81.07052	62362.9
83.08592	20850.5
87.51974	5804.0
91.0549	21457.2
93.07038	56628.9
95.08604	61409.6
97.10168	6829.9
105.07032	79591.7
107.08599	106941.4
109.06514	5001.5
109.10157	36886.3
111.08122	3935.7
111.89309	3325.0
117.07046	20671.9
119.08575	81468.2
120.25408	4336.3
121.10137	60517.4
123.08065	6108.3
123.11697	26327.5
127.0754	6176.6
129.06982	6578.6
131.08568	45645.9
133.1013	85765.2
135.08038	9938.8
135.11702	58592.3
137.09608	6870.5
143.08545	21050.4
145.10121	86443.0
145.11177	6902.9
146.09369	3529.2
147.08078	5780.0
147.11685	107966.1
149.09656	5822.6
149.13271	30347.4
151.11162	6842.5
153.09113	27770.7
155.08577	6724.1
157.10106	47191.8
159.1169	232750.5
161.09642	12374.5
161.13243	128067.2
163.11237	7630.2
163.14844	20384.0
165.09085	5887.3
165.12732	7463.8
167.10669	36993.0
169.10124	61393.8
171.1169	199521.8
173.13257	98175.1
175.11201	11812.9
175.14815	53088.7
177.1277	8780.2
177.16399	4980.1
179.10681	43755.6
181.12242	18658.4
183.11806	18512.7
185.13263	113350.5
187.14807	64029.5
189.12801	4788.1
189.16399	27126.4
191.10735	18003.0
193.12236	55818.3
193.13823	5180.7
195.11716	34632.6
195.1378	15871.2
197.13266	54793.9
199.14815	151422.3
201.12766	14640.2
201.16412	21836.1
203.14322	5905.4
205.12262	5747.6
205.15852	6570.6
207.1203	5230.0
207.13818	30084.4
209.13264	18545.6
209.15192	6579.8
211.1478	27794.1
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215.1438	30930.0
215.17857	17474.9
217.12207	5060.7
217.15846	6252.7
219.13849	14871.0
221.13417	6381.9
221.15318	20732.6
223.14847	33383.1
225.16385	21842.9
227.14395	40632.5
227.17888	66383.2
227.19984	4480.6
229.15913	25078.1
231.13808	206349.0
231.17534	10242.1
233.15381	98813.4
235.14806	10321.9
235.17009	10283.8
237.16353	13443.5
239.14348	6789.8
239.17953	25264.9
241.1586	34760.0
241.1956	27268.7
245.15372	79452.9
247.16948	100445.4
249.16403	25677.1
251.1797	10748.1
253.1591	9253.5
253.19521	16016.8
254.20245	44933.6
255.17381	9551.7
255.21234	9622.6
259.16913	80179.7
261.18433	7252.0
263.17969	15345.8
265.19507	12873.8
267.17441	17584.7
267.20581	4632.5
269.18839	8219.0
271.1701	9009.4
273.18594	26961.6
275.20026	5397.8
277.19293	4743.1
279.21051	144561.0
281.19196	18717.7
281.22614	363688.7
285.18542	27525.4
287.20178	10888.6
295.20883	7060.5
295.24237	46185.8
297.22226	4106.8
299.20114	46858.4
299.23312	7608.1
305.22626	219160.3
313.21686	3996.6
313.25085	5299.8
323.23706	628155.1
324.56192	9679.8
341.24765	5316814.0
359.25809	1641304.9
377.26871	112519.7
412.2518	8734.6
412.30536	41705.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HY
PEPMASS=412.305936
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02673H, 1N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HY
SCANS=2440
ADDUCT=[M+H]+
EXACTMASS=411.298636189788
FORMULA=N/A
SPLASH=splash10-0006-0129000000-e1f407c4482182cfc969
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.72967	2337.9
81.07054	4189.8
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95.08595	2686.7
105.0701	6585.3
107.08594	6586.4
119.08565	4692.0
121.1013	2983.4
131.08543	3668.7
133.1017	5889.4
135.11649	4923.2
145.10118	5137.0
147.11696	6686.6
150.54764	2868.4
159.1172	13239.5
161.13266	9501.5
167.03876	2839.5
169.10052	2537.0
171.11707	12258.8
173.13248	3194.6
175.14848	3265.7
185.1329	5922.7
187.14885	2804.1
191.10875	2955.3
193.12166	2681.4
199.1488	10839.2
213.1275	14570.0
213.16382	16264.2
213.8792	2604.7
215.14244	4733.2
227.14421	4238.5
227.17963	5994.0
231.13806	14699.3
233.15402	7036.0
241.15797	2796.3
243.39064	2707.9
245.15385	7088.9
247.16859	6270.4
279.21051	10919.4
281.22577	23919.7
295.24548	2751.4
299.20163	3569.1
303.5278	2450.5
305.22726	15133.7
323.23697	52404.9
341.24768	387836.5
359.25815	117581.8
377.2706	7061.9
412.30261	5416.4
415.96808	2789.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003HZ
PEPMASS=412.303772
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0246; sirius atomic difference: 3C, 1H, 2N, -3O; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003HZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003HZ
SCANS=2441
ADDUCT=[M+H]+
EXACTMASS=411.296471972656
FORMULA=N/A
SPLASH=splash10-00dl-3913200000-17f2088dcd89fda024f0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05472	2747.3
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85.02847	59395.5
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105.06985	14521.9
106.07317	1499.2
107.08553	23052.5
109.06493	2315.2
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113.02343	1249.4
114.0662	11982.7
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131.08554	9212.8
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135.08087	6887.3
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147.11699	7505.6
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157.04996	6734.2
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159.11674	18031.4
161.09673	3279.5
161.13274	9226.4
163.11118	2017.0
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173.1329	8702.9
175.14827	1829.2
177.12805	2020.0
183.11742	2362.6
185.13208	4806.5
187.14815	3221.9
189.16394	6681.1
191.17961	17001.7
193.12245	6949.9
195.118	1727.0
197.13231	5200.6
199.11404	1428.2
199.14783	10534.0
201.12735	3013.0
201.16367	2111.8
209.13301	1864.8
211.14859	1517.2
213.12804	5944.0
213.16418	8218.6
215.14212	1426.3
215.18019	8192.6
217.15915	2888.1
225.54123	1704.2
227.14346	1532.9
231.13834	5432.3
233.15434	2549.9
233.1898	3020.4
235.13179	1559.6
235.16989	1552.0
237.14818	6005.1
247.16971	1898.1
249.16405	1825.3
253.19449	1587.1
257.18991	1538.8
273.22244	1274.3
279.21143	2807.5
281.2265	6979.6
305.22699	4820.4
319.24271	1667.2
323.23669	14092.3
324.23987	1788.6
335.22382	2372.3
337.25278	1613.2
341.24777	129366.4
342.25137	12566.0
359.21939	2433.6
359.25839	35554.5
360.26199	1780.8
377.2706	1659.2
393.25888	1663.6
411.23538	8305.2
412.31503	116156.1
413.26196	1546.2
413.31808	13359.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003I0
PEPMASS=412.303986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0248; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003I0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003I0
SCANS=2442
ADDUCT=[M+H]+
EXACTMASS=411.296686456326
FORMULA=N/A
SPLASH=splash10-0006-0219000000-9e1f2996b8c7795a1a78
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05474	2342.1
79.71587	2522.2
81.07042	4302.2
91.92279	6454.5
93.0704	3636.7
95.08594	3300.6
105.07037	2938.7
107.08613	8570.6
119.08585	2922.2
121.10155	3579.1
123.11815	2623.2
131.08537	2300.7
133.1011	2992.6
135.11745	3244.2
145.10135	3857.3
147.11685	3450.6
149.9333	2498.3
159.11732	10205.0
161.13301	7097.1
162.18813	2412.8
165.29037	2288.0
169.10155	4904.1
171.11703	9034.0
173.1333	3241.2
175.14827	3400.1
179.10788	3259.4
179.6489	3134.8
185.1329	6920.3
193.12216	3948.3
195.13722	2718.1
199.14832	5810.5
213.12776	12111.8
213.16389	10159.8
229.15875	3009.0
231.13853	11233.4
241.16051	3214.2
245.1544	4071.7
247.16962	6787.7
259.17026	3635.2
279.21051	6004.1
281.22705	16616.5
295.24341	3996.3
305.22729	11912.6
323.23752	39095.0
341.24808	281550.3
354.34412	3419.7
359.25864	86026.7
377.26758	5153.7
404.35422	3219.3
412.24088	11834.2
412.30124	6179.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003I1
PEPMASS=412.304827
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02563H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003I1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003I1
SCANS=2443
ADDUCT=[M+H]+
EXACTMASS=411.297526633528
FORMULA=N/A
SPLASH=splash10-0006-0119000000-e80fab741b06b634f410
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.77848	2647.3
81.07062	4803.1
91.92168	3111.2
91.94249	2257.4
92.08907	2316.8
95.08637	2790.9
110.55552	2354.8
119.0856	6127.8
122.88808	2690.1
133.10143	4860.7
145.10124	3873.8
147.11676	6286.6
153.20795	2261.2
159.11722	9445.0
161.13229	5636.8
167.10709	3179.0
171.1169	6810.5
173.13237	6284.1
185.13272	3533.9
193.12302	4189.9
199.14804	7928.4
211.14851	2644.3
213.12787	7572.8
213.16406	10894.3
227.17938	3874.9
231.13815	7105.1
241.15817	3557.3
241.87498	2367.8
245.15282	3363.5
259.1684	3649.4
276.89346	2628.1
279.21066	3419.4
281.1998	2508.2
281.2272	17157.2
292.22736	3140.8
305.22632	11229.1
323.23758	27256.0
341.24762	237634.3
343.75427	2516.4
359.25818	69937.4
377.26962	5282.7
412.24576	3658.4
412.29788	3192.4
439.56454	2866.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003I2
PEPMASS=412.306323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0271; sirius atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003I2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003I2
SCANS=2444
ADDUCT=[M+H]+
EXACTMASS=411.299023394905
FORMULA=N/A
SPLASH=splash10-0006-0219000000-6870824d837697f2157c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.74871	2455.0
93.07037	3383.1
95.08607	3202.1
103.96761	2277.7
105.07047	2637.0
107.08595	3410.9
109.10158	3121.0
119.08641	4222.8
131.08624	3102.5
133.1015	3734.1
135.11681	4146.8
142.10553	2671.9
147.11716	6719.4
159.11763	7828.9
161.13297	4338.7
171.117	6992.4
173.13324	2898.9
185.13268	7566.6
191.03596	3070.7
199.14859	7543.3
213.12817	8109.9
213.16307	13450.4
216.41916	2666.2
227.18019	3540.6
231.13782	9106.2
233.15468	4541.9
247.16957	4277.4
279.20944	5736.7
281.22592	15682.9
295.24158	3225.0
301.14734	2897.1
305.22665	7893.2
323.23767	25673.9
341.24786	221992.0
353.17273	3089.4
359.25827	60835.8
377.26791	4624.1
412.24847	4179.8
424.14365	2988.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003I3
PEPMASS=412.305043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0258; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003I3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003I3
SCANS=2445
ADDUCT=[M+H]+
EXACTMASS=411.297742705679
FORMULA=N/A
SPLASH=splash10-0006-0219000000-83e028a5fe9147b40482
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.22551	1997.9
81.07072	3729.8
93.07015	4144.4
95.08627	6893.7
95.98907	2210.3
105.07026	3104.1
106.508	2494.8
107.08586	4790.9
109.0423	2822.4
109.10191	6622.0
110.42997	2117.1
118.56632	2509.7
119.08584	4135.0
129.88324	2186.9
131.08603	2443.2
133.1015	7416.3
135.11687	3945.9
138.63043	2449.8
145.10127	5152.7
147.11653	4340.3
157.44516	2868.7
159.11717	11297.8
161.13249	5409.9
171.11713	6270.4
173.13313	4316.0
175.14893	3328.8
185.13364	5046.9
187.14781	3067.8
197.13251	4756.1
199.14845	6570.0
209.34016	2912.8
213.12782	14427.1
213.16348	7853.7
227.17834	3233.1
229.15587	2533.5
231.13821	7420.8
254.20258	4756.3
259.17032	2886.7
279.20953	6577.0
279.32846	3103.4
281.22623	17836.3
305.22699	7196.7
313.81696	2839.4
323.23752	30327.4
325.17068	2986.7
341.24771	272329.2
343.18005	4259.5
348.19879	2707.1
359.21356	5407.4
359.25845	88000.0
377.26971	6401.9
412.2225	4365.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003I4
PEPMASS=412.306284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0271; sirius atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003I4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003I4
SCANS=2446
ADDUCT=[M+H]+
EXACTMASS=411.298983951856
FORMULA=N/A
SPLASH=splash10-052f-3946000000-0c00e0c93ec1dc5e9cfa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.01666	595.0
50.12738	600.9
55.01839	1152.4
55.05477	7034.7
57.03397	1103.8
57.07044	3126.4
57.43904	694.0
66.30513	828.3
67.05466	12221.5
67.21203	717.1
67.44705	691.6
69.03384	1141.1
69.07033	7426.2
70.06548	5288.0
71.04948	4695.3
71.08583	2073.9
71.1393	727.0
72.08111	4372.1
72.23656	814.8
72.89441	758.8
74.07163	6585.1
79.05439	7572.4
81.03371	1969.4
81.07012	30811.7
82.07353	1322.9
83.04932	4085.1
83.08567	7614.2
84.04447	1167.0
84.08099	5091.7
84.08332	793.0
85.02861	1444.7
85.06491	3361.2
85.63993	862.6
86.06037	975.2
86.09663	4894.0
87.04416	904.7
89.05984	816.5
91.05427	14154.7
93.07001	19940.1
95.04925	4119.6
95.08564	26043.9
97.06496	5524.6
97.10134	5392.8
99.04417	4540.1
99.08059	3973.4
100.11231	933.3
101.05994	3349.4
105.07014	17911.6
107.04937	1924.7
107.08578	26689.8
108.08917	1017.2
108.32204	873.7
109.06509	6465.5
109.1015	18103.3
111.04445	1610.2
111.08068	4934.4
111.11722	1039.5
112.02187	4159.6
113.05997	4207.6
113.0965	1148.4
114.06664	1286.4
115.07579	934.3
116.07095	1336.6
117.07027	9093.2
118.08666	1274.6
119.08591	22673.5
120.04848	835.4
120.08121	1126.1
120.0895	1373.6
121.06512	6642.5
121.1016	17675.5
123.04443	1410.2
123.08079	5588.0
123.11727	7978.5
125.06007	980.6
125.09669	3696.3
126.02247	3425.2
127.1123	1178.3
129.05511	967.1
129.07008	5452.2
130.05035	1988.3
130.08675	1168.8
130.98917	879.0
131.08615	14337.5
132.07701	1090.2
132.08946	1177.8
133.10173	21988.7
135.08081	7062.9
135.11731	16988.4
136.07631	1258.3
137.04651	924.4
137.06033	2076.3
137.09679	5153.6
137.13345	843.5
139.07593	1232.6
139.11234	3447.0
141.07088	882.2
141.09189	1551.6
143.08598	5734.0
143.10699	851.4
145.06546	934.3
145.10162	20791.6
147.0811	3241.3
147.11732	21540.6
148.12057	1055.5
149.09625	6373.1
149.13293	8531.4
151.07576	1874.1
151.11194	3628.5
152.07101	1129.8
153.05486	1133.8
153.09129	4637.7
155.08583	3854.3
157.10143	13747.9
158.02724	13119.7
159.08063	1812.4
159.11703	32282.5
160.12056	1836.4
161.09621	4051.3
161.13263	16686.6
162.13582	1390.4
163.07524	1425.9
163.11212	4795.3
163.14844	3491.0
164.27469	911.4
165.09088	1389.0
165.12782	3963.7
167.10687	3386.9
169.10173	7399.1
171.11728	15391.5
172.12086	1102.6
172.1902	997.9
173.09688	1116.6
173.13286	17550.2
174.1366	1686.8
175.07677	1036.8
175.11206	5202.8
175.14867	8740.1
177.12787	4552.8
177.16438	1424.9
178.53967	833.2
179.1073	4933.2
180.10265	895.2
181.10172	1757.4
181.12245	4520.7
182.10034	9853.4
183.11769	6582.9
185.09715	1423.9
185.13304	12945.7
187.07957	1084.5
187.11237	3450.0
187.14874	8581.3
189.12811	3784.6
189.16466	3283.6
191.10733	1622.1
191.1436	3241.3
193.10196	953.4
193.12305	6284.6
195.11769	3078.2
195.13858	1943.2
197.13377	8262.5
199.11288	1615.0
199.14912	13381.1
201.12788	1200.7
201.16461	4348.7
202.15895	878.6
203.14343	1283.2
205.12335	850.6
207.13824	3528.2
208.51285	853.2
209.1333	4216.5
209.15401	1490.6
211.14856	6491.9
211.1577	883.4
213.12796	9544.7
213.16447	17286.1
214.16786	3563.3
215.14343	1028.0
215.17989	4607.8
217.15858	1790.3
219.06656	943.3
219.1386	997.8
219.83331	865.5
221.15395	2022.9
222.91026	843.0
223.13394	1128.1
223.14844	3530.9
225.12743	1226.7
225.16396	5733.6
227.14345	4681.9
227.17979	7695.7
228.10562	86186.0
229.15884	1872.6
231.13806	9246.3
231.17467	974.6
232.14116	1062.4
233.15413	4470.2
235.16983	2782.6
236.11037	3038.6
237.16338	1769.4
241.1593	1037.1
241.19565	3494.2
243.13824	1384.5
243.2108	1870.5
245.1539	3834.3
247.16946	4798.3
249.16397	1414.4
251.17943	3813.9
253.19525	6881.2
254.12117	6906.0
254.20264	4151.0
255.10292	1090.8
255.17421	1517.5
255.21124	4742.1
259.16949	1567.5
267.17392	1231.7
270.15292	973.7
271.20563	3664.5
273.185	1939.6
277.19598	1290.5
279.21066	6154.0
280.21445	1500.8
281.18964	1391.1
281.22705	10245.1
282.11636	1828.8
282.23013	3365.2
284.23761	1444.3
287.20139	1822.5
293.21219	6513.1
295.24338	1238.3
299.20123	3915.3
300.12671	43081.3
305.22769	7019.9
306.23047	930.7
319.24252	3829.9
323.20129	1359.8
323.2374	22543.5
324.24112	5178.5
327.23352	1051.6
337.25214	9926.3
341.24792	162694.2
342.25128	49560.4
342.27222	1537.8
343.25729	1365.1
353.24808	1364.9
355.18921	1843.1
355.26361	34136.8
359.18597	1098.5
359.22266	3353.4
359.25845	54262.2
360.26151	13740.1
361.20023	976.4
368.29675	1133.3
371.18311	6419.8
373.19897	8039.4
373.27393	12815.0
377.26813	1335.7
377.28824	925.3
382.26962	958.9
395.29376	9162.3
395.33026	1763.3
396.18567	1005.8
396.22186	1466.6
396.29959	1227.0
412.21341	1511.8
412.23901	1088.4
412.30664	1648.1
413.19461	4487.0
413.25027	6239.0
413.28104	5849.5
413.30371	8065.9
414.22943	4076.7
414.26086	1182.1
414.30026	1383.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003I5
PEPMASS=412.305644
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02643H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003I5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003I5
SCANS=2447
ADDUCT=[M+H]+
EXACTMASS=411.29834432344
FORMULA=N/A
SPLASH=splash10-0006-0219000000-590dbfef3a15b6926fe2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.97917	3561.4
51.16538	3276.1
60.86216	3754.3
66.05711	3465.1
81.07058	9358.3
92.58207	16986.6
93.07033	7735.1
95.08585	4882.6
104.24406	4004.4
105.07027	7448.5
107.0855	12909.7
109.10113	6509.1
119.08567	7604.1
121.10154	8768.9
123.11699	4390.9
131.08534	8821.4
133.10107	19169.1
135.11658	9378.4
143.08548	4388.1
145.10068	10571.6
147.11656	23723.3
149.13232	6050.6
153.09152	7431.9
157.10149	6108.6
159.11661	34751.6
161.13228	19337.5
165.12852	4270.4
167.10654	6293.8
171.11656	16443.1
173.13228	12096.6
175.14772	9355.0
185.1328	12033.8
187.14745	8738.2
193.12193	7452.3
195.1169	5287.6
197.13351	6152.5
199.14771	18891.3
207.13663	7276.4
213.12877	8023.8
213.16304	37553.7
214.16734	7452.7
219.13951	4361.2
231.13875	11918.2
233.15276	15435.8
235.16864	6252.8
241.15659	5888.0
245.15329	6969.3
247.16856	11306.8
253.19243	4674.5
254.20201	7181.3
259.16907	13065.3
261.18509	9545.1
265.19339	4834.3
267.17429	5159.2
273.18405	4744.6
275.20132	6784.7
279.21045	10372.1
281.19479	6232.3
281.22519	28327.8
282.22873	7250.4
295.24289	10979.7
299.2012	11059.9
305.22665	18464.3
306.22974	9366.8
323.23651	60295.5
324.23999	17207.8
341.24701	592410.4
342.25012	153305.5
359.21313	8065.4
359.25732	264686.8
360.26056	75938.3
377.2695	25374.5
378.27164	7542.2
412.24051	6390.8
413.24973	18920.9
413.29974	5818.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003I6
PEPMASS=412.305969
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02683H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003I6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003I6
SCANS=2448
ADDUCT=[M+H]+
EXACTMASS=411.298669238281
FORMULA=N/A
SPLASH=splash10-0006-0229000000-72323e39685d0f53b2b2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07034	2838.4
91.05455	3118.4
93.07044	4656.2
95.08632	5085.9
95.83194	2492.4
105.07015	5259.9
105.98302	2377.4
107.08587	9708.5
109.10183	6099.9
111.81607	2354.0
112.76635	2471.6
114.19976	2735.1
117.18631	2586.0
119.08572	7777.2
121.10146	6288.6
123.11703	2950.3
131.08578	5758.7
133.10126	10260.7
135.11674	3122.0
145.1011	6796.7
147.11674	10376.4
159.11705	17255.1
161.13272	13506.4
169.10161	4701.7
171.11678	14097.6
173.13322	6934.6
175.14828	4218.3
179.10658	5312.5
185.13335	9627.4
187.14864	4178.2
193.12274	6133.7
195.11665	3508.7
197.13257	5395.5
199.14841	13227.7
201.16393	2612.9
211.1476	3650.4
211.68402	3262.8
213.12759	19814.3
213.16234	19901.3
215.1795	3042.1
223.14726	4537.0
227.14514	3747.4
227.17891	5069.3
227.8212	2969.7
229.15979	4330.8
231.13763	19268.0
233.15358	10438.5
239.18008	3011.8
241.15883	2922.1
245.15471	5026.4
247.16989	7622.6
259.16959	4480.1
271.16574	2496.5
273.18463	3358.6
279.21191	12347.7
281.19675	3549.6
281.22653	27344.3
285.18646	2995.2
295.24106	5993.7
299.1998	3502.7
305.22565	19575.7
323.237	53278.0
327.92044	3062.3
341.24762	453098.6
359.258	137794.2
377.26657	7906.7
412.24988	5524.2
412.30652	7435.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003I7
PEPMASS=412.305817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0266; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003I7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003I7
SCANS=2449
ADDUCT=[M+H]+
EXACTMASS=411.29851665039104
FORMULA=N/A
SPLASH=splash10-0006-0209000000-db887487ba15868dafa2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.24901	1011.2
54.22559	1026.0
63.45714	1001.9
68.50787	1036.1
76.03989	1283.2
81.07022	1566.9
103.58186	1166.7
105.06955	1392.9
133.10168	1652.0
135.11659	1761.3
145.10205	1395.0
157.10138	1928.9
159.11722	4995.6
171.11676	4787.6
173.13271	1606.9
183.73613	1296.6
185.13223	1299.4
187.14911	1262.1
199.15034	1431.8
213.12866	1187.0
213.16382	2577.1
231.1384	2030.8
281.22528	2619.8
305.22858	1795.2
323.23758	4759.2
337.25183	2110.5
341.24811	59525.1
342.25278	8483.8
359.25854	20996.5
360.2627	2069.7
412.28342	1470.0
418.33621	1480.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003I8
PEPMASS=412.305254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0261; sirius atomic difference: -1C, 3H, 3N, -3O, 1S; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003I8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003I8
SCANS=2450
ADDUCT=[M+H]+
EXACTMASS=411.29795361688
FORMULA=N/A
SPLASH=splash10-0006-0119000000-d3bb6ac66cebe474dcbf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.76163	2643.5
83.78824	2369.2
86.82236	2308.3
142.15938	3428.7
147.11729	2814.1
155.55305	2519.1
159.11745	4748.7
161.13344	3064.2
162.86629	3155.9
171.11711	6437.8
185.13205	4559.7
197.13287	2853.1
199.14914	4001.3
213.12752	5664.5
213.16357	7133.8
233.15437	4804.1
235.62733	2526.0
239.17921	2667.0
267.32129	2682.3
279.21143	4110.6
281.22632	10023.0
305.22644	4487.9
323.23795	16961.8
326.80392	2628.9
341.24774	143304.1
359.25815	45741.6
378.80798	2991.9
412.24652	4728.9
412.29416	3873.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003I9
PEPMASS=412.305397
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0262; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003I9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003I9
SCANS=2451
ADDUCT=[M+H]+
EXACTMASS=411.298096844045
FORMULA=N/A
SPLASH=splash10-0006-0109000000-ed3adc362c5fd1040bfe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.33221	976.2
52.46052	977.3
53.20131	824.6
56.02918	1004.8
65.14846	1037.4
66.79661	804.2
70.07717	842.9
90.97667	1299.7
94.90624	1159.3
104.37083	988.1
104.37427	952.5
106.39428	1030.5
107.08574	1733.6
109.58258	993.5
110.75938	1141.8
116.79855	1099.2
127.37352	1021.7
135.40907	1341.6
147.11703	1348.8
159.11641	1788.6
160.12007	1157.2
161.1321	1252.7
195.121	978.7
199.14847	1512.7
213.12756	2714.2
213.16399	1723.9
245.15309	1395.0
253.19334	1102.5
281.22675	2401.8
305.22525	2040.4
308.14917	1150.5
323.23672	7889.6
330.2576	1252.0
341.24722	44360.9
341.26288	960.5
342.2504	9138.8
359.23657	897.3
359.25751	17574.0
360.26138	4460.0
415.7948	1208.0
436.6647	1107.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IA
PEPMASS=412.305484
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02633H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IA
SCANS=2452
ADDUCT=[M+H]+
EXACTMASS=411.29818370776303
FORMULA=N/A
SPLASH=splash10-0006-0219000000-1467d6996cd59b8a4117
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.31346	3635.0
81.07058	3674.0
95.08632	4362.4
105.07019	4398.1
107.0864	4529.0
108.05114	2617.2
108.77042	2645.0
111.41446	2724.9
121.10156	3495.4
131.08646	3104.1
133.1012	2763.0
135.11653	3141.4
145.10149	5324.4
147.1172	5770.3
159.11705	10089.1
161.1328	7769.8
169.10085	3331.1
171.11699	12972.6
173.13239	4195.6
184.34378	2174.4
185.13318	3222.5
187.14986	3407.1
193.12219	3137.5
197.13235	3960.3
199.1488	5944.9
213.12733	12598.4
213.16313	14721.1
231.13799	12576.2
233.15358	4002.2
241.15692	2946.6
241.19449	3196.4
245.15364	4662.3
279.21066	7288.3
281.2262	13899.7
305.22592	11008.1
309.2645	4768.3
323.23657	31554.2
341.24756	271029.5
359.25827	84824.1
369.604	2725.1
377.27002	5061.5
412.2482	8106.3
412.30292	4112.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IB
PEPMASS=412.305925
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02673H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IB
SCANS=2453
ADDUCT=[M+H]+
EXACTMASS=411.298624778126
FORMULA=N/A
SPLASH=splash10-0006-0219000000-71bddb813d949ae5c232
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.08455	1014.5
62.61259	964.8
70.06562	1032.2
77.91827	917.2
80.2056	909.6
81.07022	2362.1
81.29295	927.3
82.34801	944.4
89.63641	1118.2
90.97672	1106.4
93.07008	1976.4
97.93738	1056.0
101.94631	1042.1
105.0702	1904.2
107.08578	3275.6
118.08643	1462.1
119.08583	2787.5
119.52922	1114.8
120.57547	1027.1
121.59208	1059.1
124.17645	1039.4
127.41874	1394.1
131.08591	1680.0
133.10185	1065.9
147.11711	2454.7
151.37213	1235.5
159.11714	5935.1
161.13293	2845.2
171.11739	2495.5
173.1328	2208.6
179.10709	1772.4
185.13321	1624.4
187.07396	1108.8
193.12379	1092.4
193.677	1257.7
195.11766	1238.2
199.14862	2658.1
213.12798	4271.9
213.16422	5360.2
231.13834	3321.6
233.15454	2520.4
236.14697	1652.5
253.70566	1140.7
255.38707	1201.8
270.83215	1128.4
277.24203	1206.8
279.21124	2408.4
281.2265	5928.8
282.23004	1817.6
305.22729	2849.7
323.23758	9866.1
324.24149	3291.5
341.24817	100706.4
342.23135	2475.8
342.25165	30752.7
359.25882	33606.5
360.2616	10418.4
377.26846	2518.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IC
PEPMASS=412.305445
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0262; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IC
SCANS=2454
ADDUCT=[M+H]+
EXACTMASS=411.298144717325
FORMULA=N/A
SPLASH=splash10-0006-0129000000-a7313da97ada1277ac3b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
65.22483	1488.8
70.96439	1464.4
105.0702	1920.9
107.08504	1682.7
159.11687	3120.0
161.133	3850.5
171.11703	3051.0
185.13127	2394.6
197.13147	1673.2
199.14729	1737.7
213.12653	3428.9
213.16226	4939.3
227.14264	2014.5
231.16905	3791.6
233.18697	2486.3
238.49969	1848.9
240.54579	1554.9
252.01398	1820.7
279.2196	2001.9
281.23523	4909.0
297.21564	1741.8
299.20203	1902.7
305.22598	2025.0
323.23792	12406.0
341.24768	97358.2
359.258	28263.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ID
PEPMASS=412.305401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0262; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ID
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ID
SCANS=2455
ADDUCT=[M+H]+
EXACTMASS=411.298101365811
FORMULA=N/A
SPLASH=splash10-0006-1119000000-3b5c7e1e3bb9206a2bf3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.65763	1121.6
54.1278	1014.3
60.01012	831.3
60.08583	911.3
67.1091	1001.1
67.41949	965.9
68.24346	972.8
69.09065	916.6
78.64297	1077.2
79.05411	1252.3
81.07017	1139.1
90.97645	1160.9
112.01668	1171.7
133.10127	1751.4
155.76128	983.4
158.27127	1046.3
158.96382	1057.0
159.11664	2690.7
161.13228	2295.5
166.18591	1110.3
171.11684	2133.0
185.13245	1364.1
187.45091	1357.1
199.14786	1455.9
213.12697	1413.3
213.16364	2408.9
231.13783	1638.8
242.55923	1110.8
249.10962	1153.5
267.61047	1218.2
279.21021	1598.1
281.22525	2903.4
282.34714	1122.8
305.22568	1531.0
313.47217	1300.5
323.23611	6020.5
334.21841	1094.8
341.24698	53367.6
342.25037	13343.8
351.51147	1316.3
359.25781	17045.5
360.26117	4310.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IE
PEPMASS=412.305937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02673H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IE
SCANS=2456
ADDUCT=[M+H]+
EXACTMASS=411.298637365639
FORMULA=N/A
SPLASH=splash10-0006-0119000000-fe85774e4ceed358b519
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.1877	834.9
55.87744	1235.9
57.72708	1005.7
69.22484	1090.5
79.5981	1095.0
83.33053	1150.5
90.97654	1823.6
93.06979	1654.0
95.08548	1880.5
107.08548	2143.1
119.08533	1587.6
121.10104	2319.4
123.97977	1328.5
124.97217	1148.8
126.76849	1174.2
133.10141	1716.0
139.36536	1121.5
145.10112	1690.3
147.11693	1768.3
159.117	3097.0
161.13235	2094.2
169.10085	1310.5
171.11673	3809.0
172.3967	1248.8
185.13246	1854.6
193.12244	1283.7
197.1329	1198.8
199.14853	4440.7
207.13748	1312.5
213.12724	3973.8
213.16405	6026.3
227.14285	1453.8
231.13768	4908.5
241.1586	1405.6
245.15326	1938.7
247.16936	1817.7
259.16953	1465.4
278.63351	1133.2
279.21054	1649.2
281.22635	4438.1
282.22995	1334.6
305.22638	2575.0
323.23666	8167.9
324.24066	1764.0
325.68372	1091.1
341.24734	95311.3
342.25064	26146.3
343.25436	2272.1
359.25772	31384.7
360.26041	7032.1
377.26773	2163.0
420.8378	1133.7
422.0752	1346.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IF
PEPMASS=412.305827
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0266; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IF
SCANS=2457
ADDUCT=[M+H]+
EXACTMASS=411.298526616372
FORMULA=N/A
SPLASH=splash10-0006-0119000000-863c3893d8848abb2b89
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.38316	3952.6
76.38969	5216.2
76.39412	5187.2
76.39762	3212.2
81.07066	3161.1
82.80115	2288.8
85.58889	2513.9
88.38716	2203.0
95.08611	4278.5
105.07043	2788.3
107.08608	5050.5
135.11618	2846.5
157.10217	3621.1
159.11687	8967.4
161.13254	5973.6
171.11662	6897.0
185.13295	4333.9
199.14801	6099.8
213.12836	7941.6
213.16391	9839.7
215.14226	3132.9
227.14407	2690.7
229.15993	2753.2
231.13809	7444.5
233.15428	4404.0
259.16827	2414.0
279.21014	3698.8
281.22766	12317.0
281.68463	2717.4
299.2012	2717.3
305.22647	6013.2
305.50513	2894.9
305.55167	8579.2
305.58835	5525.9
323.23734	25452.9
340.60468	2362.6
341.24774	228968.7
359.25818	68649.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IG
PEPMASS=412.305593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0264; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IG
SCANS=2458
ADDUCT=[M+H]+
EXACTMASS=411.298293170227
FORMULA=N/A
SPLASH=splash10-052f-3927000000-0d28c709bfaf6729a3a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.23594	827.2
55.0547	1080.2
57.03391	1141.0
59.0496	4368.0
60.90068	900.2
69.07014	2680.7
71.04943	1553.2
71.39316	1173.5
72.08118	1043.7
79.05447	1573.3
81.03366	2479.3
81.06999	2155.5
83.08572	1365.2
85.06474	2209.7
93.0699	1637.6
95.04915	4339.8
95.08553	3274.0
97.06483	2563.2
99.0442	7689.3
99.08028	1491.3
105.07002	2547.3
105.87972	1104.0
107.0856	2698.5
109.02847	1892.2
109.10131	1619.6
111.04423	2646.1
113.05981	2258.7
115.12547	924.8
119.0858	2298.6
120.08888	1489.6
121.10117	2588.5
123.04188	3638.8
123.08062	2236.6
123.11695	1667.3
125.05988	3368.7
125.09644	1399.0
126.87229	1017.6
127.03918	1204.4
127.07546	2929.4
133.10149	1911.2
135.08072	1215.9
136.95381	1001.7
139.07568	1363.7
141.05476	3201.0
145.10144	2423.5
147.11688	1277.3
151.11186	1591.7
154.94537	1202.8
155.07033	24159.0
156.07359	2958.2
157.10103	1590.2
159.1169	3132.1
160.12027	1281.3
160.29239	970.5
161.09589	1294.2
167.10661	2229.4
169.01253	1014.8
171.11697	2442.7
173.08101	5313.1
173.13283	1304.4
179.10715	1253.0
203.10637	2114.8
209.07961	1610.0
209.66714	1141.0
213.12752	3470.3
213.16435	2140.1
223.09444	2128.6
231.13789	2161.9
233.15385	1385.2
241.15898	1876.0
243.13785	1285.7
247.16939	1600.7
249.18565	1279.5
249.70158	1143.9
251.08928	1260.3
279.21094	1331.7
281.22601	1559.7
283.11545	1559.9
305.22748	1181.3
310.58939	1101.1
323.23663	4563.5
341.2135	1524.2
341.24747	38980.8
342.25153	11609.6
343.25473	1225.2
352.13321	1366.1
359.22202	2517.5
359.25809	16499.6
360.26129	3808.3
361.23599	1244.4
377.46402	1286.6
379.21085	1409.8
412.15228	1733.3
413.17087	1269.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IH
PEPMASS=412.305668
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02653H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IH
SCANS=2459
ADDUCT=[M+H]+
EXACTMASS=411.298367697513
FORMULA=N/A
SPLASH=splash10-0006-0119000000-ea1d3c0d8c12c3ca057d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.77451	2248.1
76.5122	2813.5
76.51709	3227.5
76.52136	5235.4
76.52492	3732.5
81.07029	3729.3
88.17696	2294.4
105.07027	3301.6
107.08533	3407.9
119.08591	3825.5
124.89031	2755.7
139.46794	2372.9
145.10085	4196.8
147.11623	3782.0
159.11722	6152.0
161.13281	4531.7
161.68846	2857.5
171.11755	4962.2
171.26775	2372.7
173.13257	5696.0
199.14748	5268.8
213.12735	8471.3
213.1636	9322.5
231.13739	6190.5
233.15327	4318.6
259.16959	3172.5
263.31729	2413.1
265.6507	2378.1
279.21042	5380.2
281.22623	10995.3
305.228	6980.3
306.04703	3929.2
306.08057	7271.7
306.11194	5587.2
323.23712	19909.4
340.6087	2655.9
341.24768	184052.3
359.21585	3756.2
359.25845	52795.1
377.26959	4234.6
406.33069	2659.2
407.82086	2613.4
430.603	2505.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003II
PEPMASS=412.305572
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02643H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003II
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003II
SCANS=2460
ADDUCT=[M+H]+
EXACTMASS=411.298271679648
FORMULA=N/A
SPLASH=splash10-0006-0219000000-21643b16b703d03489ed
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.88072	5284.4
76.88728	4309.6
76.89228	5517.2
76.897	3577.4
81.07072	3974.5
84.07304	2403.3
89.95811	2627.0
95.0861	5380.3
105.07028	4635.2
107.0863	8631.9
121.10184	3141.4
128.70004	2504.3
131.08607	2589.1
133.10165	4284.7
135.11661	2811.4
147.11713	5925.4
149.13322	2854.4
153.09203	3874.9
159.11687	15983.2
161.13324	2776.3
165.42993	2234.5
171.11601	14073.4
173.13347	3562.3
179.10725	4228.9
185.13284	6280.5
187.14915	4022.4
193.1232	3144.2
197.13324	2726.4
199.1496	7302.4
213.12764	12080.1
213.16347	16215.4
214.45929	2399.8
227.1799	3991.0
231.13782	14822.3
233.15286	6199.4
241.15816	4033.9
245.15564	5387.5
247.1702	5237.0
279.21103	6419.2
281.22592	19668.8
305.22714	10937.3
307.50513	8783.2
307.56348	6710.7
307.60013	4760.0
323.23721	30760.0
341.24734	297021.4
359.25797	90685.0
359.30231	4570.5
370.91241	3070.4
377.26965	4983.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IJ
PEPMASS=412.305996
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02683H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IJ
SCANS=2461
ADDUCT=[M+H]+
EXACTMASS=411.298696023117
FORMULA=N/A
SPLASH=splash10-0006-0219000000-ce4a6e8a83595217bae6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.40458	2220.6
76.41002	2894.4
76.41661	5190.9
76.42083	5123.7
76.42458	5377.6
81.07031	3227.4
83.60097	2730.7
86.17953	3031.0
93.07036	4789.8
95.0861	6561.0
105.07063	4995.6
107.08606	10516.3
109.10155	6911.5
119.0857	7148.9
121.10165	6781.6
131.08609	4303.5
133.10153	7469.6
135.11798	3483.3
145.10123	2814.0
147.11714	8049.1
157.10107	5710.8
159.11705	11608.1
161.13223	6998.2
171.11652	12639.0
173.1321	3504.9
175.14783	4486.5
184.85634	2401.6
185.1328	5786.9
187.14879	3250.6
193.1218	6200.8
197.13261	3926.5
199.14801	7428.1
213.12814	13682.3
213.1627	12858.5
227.18059	3320.7
231.13853	9541.2
233.15376	8278.4
245.15475	3639.4
247.16927	7071.9
279.21054	7198.3
279.80353	2713.0
281.22568	14281.1
296.18649	2456.7
305.22656	7573.7
305.64249	4153.4
305.67944	10693.5
315.94559	2661.8
323.23712	30948.1
326.79626	2997.9
341.24741	261080.1
359.25784	80607.1
359.30304	4042.0
377.26874	7593.3
412.30441	9518.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IK
PEPMASS=412.305514
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0263; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IK
SCANS=2462
ADDUCT=[M+H]+
EXACTMASS=411.2982144921341
FORMULA=N/A
SPLASH=splash10-0006-1219000000-24081e2e8890e2d1c15f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.43933	837.2
56.56318	963.1
57.5211	1006.4
58.45758	861.1
59.11464	834.3
62.7621	1083.5
81.06998	1538.7
89.2716	989.9
90.45079	960.9
90.97672	1526.1
94.05627	1124.1
95.08542	1041.0
98.07057	1030.9
98.75603	1214.6
105.06983	1441.6
107.08553	1873.5
107.89349	1090.2
119.08538	1282.6
124.86031	1002.0
125.61529	1016.5
133.10133	2561.9
145.10118	1151.0
147.11696	1613.8
159.11671	2832.7
160.31424	1218.2
161.13223	1516.0
171.11662	2248.2
173.13228	1483.7
185.13289	1295.8
187.14771	1169.8
188.80641	1024.1
199.14835	1450.9
213.12743	2161.5
213.16353	3747.0
218.87825	1227.1
223.14699	1200.6
231.13762	2343.4
258.03226	1210.5
281.22589	2592.2
305.22595	1775.0
323.23676	5890.3
341.24716	58618.4
342.25085	16680.8
343.25192	1272.1
359.25763	21413.0
360.26096	6274.0
414.26144	1238.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IL
PEPMASS=412.30593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0267; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IL
SCANS=2463
ADDUCT=[M+H]+
EXACTMASS=411.298630062658
FORMULA=N/A
SPLASH=splash10-0006-0219000000-7ace2b7a0ddb36878fa1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.33084	904.8
59.39948	841.4
69.07034	1145.9
69.55125	901.8
81.07008	2800.5
87.52003	950.9
88.53223	1152.6
91.88779	1423.8
91.89027	1779.1
93.06985	1312.9
95.08556	1710.3
98.75111	1360.5
105.07011	2009.3
107.08568	2067.9
109.10133	1660.3
109.28286	927.4
118.73368	1036.9
119.08588	2521.5
122.2719	1072.6
126.27531	1154.7
131.08601	1495.4
133.10167	2080.0
135.08081	1393.4
135.11699	1118.8
141.09119	1340.1
144.60852	1349.8
147.11716	2993.2
159.11708	5563.6
160.12054	1111.5
161.13248	2272.2
167.98766	1040.3
171.11707	3113.5
187.14938	1260.9
193.12334	1475.1
199.14908	2573.5
213.12761	4595.9
213.16428	3761.9
215.1805	1171.9
216.30968	1271.9
227.17964	2289.8
231.13828	4172.3
233.15395	1649.8
245.15413	1365.1
247.16922	2006.4
259.16943	1356.5
279.21088	2721.2
281.22647	7012.7
305.2265	3442.2
323.23685	13927.5
324.24051	2857.9
341.23105	1978.5
341.24771	85340.6
341.27847	1650.1
342.25116	25713.0
343.25375	3011.6
359.25839	28125.1
360.26178	8107.8
381.39346	1169.8
402.24619	1181.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IM
PEPMASS=412.305505
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0263; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IM
SCANS=2464
ADDUCT=[M+H]+
EXACTMASS=411.298205246908
FORMULA=N/A
SPLASH=splash10-0006-0219000000-737c0fde8927e9a4a98f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.20687	1029.0
51.07653	932.4
52.29689	808.8
53.9635	836.4
55.10545	962.1
62.36168	977.4
71.82434	992.4
81.07	1984.0
93.06979	1264.4
107.08559	1377.2
112.42575	1004.3
119.08553	2047.4
122.02058	1106.8
123.11687	1505.6
124.95731	1220.3
133.10159	1591.2
135.117	2004.6
145.92943	1036.3
147.11703	1990.4
154.00079	1104.5
159.11662	4513.2
161.13229	1711.5
171.11668	3252.8
173.13275	1330.9
183.55908	1071.9
193.12271	1662.4
193.8819	1208.4
199.14827	1291.4
204.25394	1024.4
213.12798	2646.5
213.16359	2784.6
223.14922	1115.2
231.13786	3407.1
232.14128	1144.8
238.36996	1216.4
266.30194	1256.1
279.21048	2785.1
281.22638	3215.6
295.24258	1294.1
305.22638	2568.5
323.23706	10136.9
324.2402	3328.9
341.22592	2463.3
341.24722	71708.1
342.25067	19454.9
359.25748	20448.9
360.26132	4168.9
369.38141	1291.1
395.29297	1923.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IN
PEPMASS=412.305566
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0264; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IN
SCANS=2465
ADDUCT=[M+H]+
EXACTMASS=411.298265775512
FORMULA=N/A
SPLASH=splash10-0006-1119000000-952c915c060f27ed8f7f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
66.52473	1049.4
72.08113	8184.2
73.96786	1096.5
79.05421	1196.3
81.07008	1784.0
81.60106	1100.0
84.1484	1105.4
85.02837	8736.2
95.08555	2389.5
105.06982	1368.4
107.08558	2948.2
114.06635	1805.3
119.0859	2170.8
121.10107	5460.7
133.10167	1437.5
135.11732	1796.8
137.05983	2351.5
147.11568	1549.7
159.11639	4624.2
161.13211	1352.2
175.14709	1361.4
187.14864	2034.1
199.14857	2240.0
213.12729	4455.6
213.16412	6291.2
233.15341	1358.8
279.21054	1506.5
281.22659	6101.0
305.22488	2581.5
323.23776	7151.2
332.22147	8111.6
341.2475	95045.5
342.25116	10342.9
359.25882	24664.5
360.26138	2924.2
377.26794	1452.2
412.30606	6330.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IO
PEPMASS=412.305567
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0264; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IO
SCANS=2466
ADDUCT=[M+H]+
EXACTMASS=411.29826731
FORMULA=N/A
SPLASH=splash10-0006-0519000000-a1888525dcaad5cd65ed
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08574	98.0
105.07033	129.0
121.09964	119.0
122.10414	106.0
133.10298	80.0
145.09976	107.0
159.11366	125.0
163.14989	91.0
171.1162	264.0
173.13347	102.0
185.12798	116.0
189.16212	123.0
199.14844	84.0
213.16913	80.0
259.16803	102.0
281.2305	144.0
305.22751	108.0
323.23288	123.0
341.24512	1409.0
342.25098	611.0
359.25986	97.0
412.32272	127.0
441.91888	76.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IP
PEPMASS=412.305677
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02653H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IP
SCANS=2467
ADDUCT=[M+H]+
EXACTMASS=411.298377122396
FORMULA=N/A
SPLASH=splash10-0006-0219000000-c5712858713cd01664d8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08617	3845.9
105.06994	2469.6
107.08596	4452.5
108.26363	2695.2
119.08616	4669.6
121.86441	2708.7
131.08592	3272.6
133.10141	3463.1
145.10149	2966.0
147.11655	4207.7
149.92906	2652.9
159.11707	10530.3
161.13364	5613.8
171.11678	7642.3
173.13367	2431.7
185.13274	2553.7
187.1494	3354.7
199.1478	5992.5
213.12721	8513.4
213.16444	11824.6
227.17969	3246.3
231.13812	7828.4
233.15434	5625.2
245.15321	3743.8
262.53165	2443.9
279.21097	6981.2
281.22583	14863.3
295.24081	2990.9
305.22662	9748.0
309.31625	3418.7
309.34625	3221.4
322.82867	2459.2
323.23798	21739.7
341.18698	3670.6
341.24789	207443.2
344.82126	2531.6
359.25839	59759.6
377.26682	2712.1
412.25021	5920.0
412.30377	4044.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IQ
PEPMASS=412.305878
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0267; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IQ
SCANS=2468
ADDUCT=[M+H]+
EXACTMASS=411.298577987621
FORMULA=N/A
SPLASH=splash10-0006-2934000000-632957e7b3d498d96430
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.49159	1013.3
51.9762	994.8
54.90161	948.9
55.05479	2820.9
55.22181	943.5
56.22375	910.6
57.03399	1397.0
57.07035	1303.8
59.04959	3618.5
59.87905	1019.3
65.03902	968.0
67.0546	4671.5
69.03387	3420.3
69.07021	3491.6
70.06544	2247.8
71.04941	6697.7
71.08585	2181.1
74.09674	1769.8
74.13805	1220.7
79.05441	4649.6
80.93007	1111.9
81.07005	11183.7
83.04929	7040.9
83.08566	5075.0
85.02857	2861.0
85.06493	7274.9
86.09661	1486.2
87.04426	2757.0
88.01531	1542.7
89.05984	4696.8
89.98106	1306.1
90.56647	972.3
91.0542	3619.8
91.88921	2046.2
93.06995	14672.3
95.04913	7472.8
95.08556	13238.4
97.06496	3506.2
97.10135	4461.1
99.04413	14251.5
99.0805	6800.9
101.05987	5557.0
105.03366	2737.0
105.07014	6797.5
107.04928	1845.5
107.08567	16864.3
108.08891	1732.3
109.06512	6660.2
109.10136	11531.2
111.04432	2233.6
111.0807	5452.0
113.05985	3784.1
113.22548	1085.9
113.76567	1142.9
115.03924	2384.5
117.07005	2196.1
118.08645	2324.3
119.08579	10833.5
120.08956	1475.2
121.06512	3327.0
121.10124	11002.6
121.65105	1136.7
122.10496	1778.2
123.08066	11901.7
123.11705	3872.2
124.08425	1525.8
125.06	3537.0
125.09636	12418.3
126.09969	2066.1
127.07564	10917.7
127.11206	15318.4
129.05486	2449.9
131.086	6474.7
133.06514	2588.0
133.08624	1916.6
133.10144	15947.3
134.10471	1758.9
135.08078	7390.0
135.11726	7197.2
135.55046	1118.3
137.06006	2180.8
137.09653	4641.1
139.07587	4203.5
139.11227	2775.0
141.09143	4885.2
143.08582	3617.5
143.10695	5663.7
145.1015	12327.3
147.0809	3253.9
147.11703	8831.6
149.06	18207.2
149.09627	9287.4
149.13271	4142.4
150.0631	1451.4
151.0757	3773.8
151.11183	7511.6
151.84117	1113.7
153.09109	9514.2
155.10681	8552.6
157.1015	5054.4
158.02695	1669.0
159.08063	1396.4
159.1169	12026.3
161.06001	2525.4
161.09612	11592.8
161.13255	5967.6
162.09937	1320.5
163.11179	4188.8
163.14769	1430.9
165.05498	1423.4
165.09103	5734.8
165.12755	5596.7
167.10689	5425.1
169.08615	4437.3
169.10141	3721.7
170.05724	2167.5
171.11673	8726.9
173.09633	4602.2
173.13283	6248.2
175.11186	4493.7
175.14838	3618.2
177.09088	1702.6
177.12772	4293.4
179.10706	4310.5
181.08655	1672.3
181.1228	2616.7
183.10233	5217.8
183.11763	1695.0
183.13847	5425.7
185.09576	2068.0
185.13304	4744.9
186.52277	1360.8
187.11223	3025.3
187.14876	5101.1
189.09142	20629.2
189.12817	4147.1
190.095	3841.9
191.10725	3304.3
191.14342	1805.8
193.08733	2255.2
193.12308	4338.2
193.15974	2954.0
195.10233	2822.6
195.13863	1491.0
197.13318	2988.3
199.14868	4909.6
199.80698	1469.1
201.12848	1665.6
201.16466	2297.2
203.10748	1914.7
205.12262	5056.3
207.10181	2979.2
207.13805	3493.8
209.1178	6063.1
209.15393	2976.1
211.13332	3734.9
211.14861	2443.5
213.12764	5806.4
213.16386	9793.0
214.16728	2069.2
215.14322	1623.0
216.14616	1503.0
217.12256	2510.3
217.15918	2832.2
219.13831	1555.6
221.08087	3072.6
221.15373	4580.9
221.42598	1386.3
223.13293	4706.2
223.1463	1353.9
225.11227	3833.2
225.16383	1692.4
227.14383	2014.5
227.16472	1435.8
227.17952	1420.3
228.10524	5482.7
229.12254	1553.1
229.159	1731.7
231.13837	3603.9
231.17477	1563.7
233.15388	4885.4
239.16495	2161.6
239.18033	1774.4
241.15889	2454.1
241.19505	2089.0
243.13812	2142.5
245.15407	3806.8
247.16936	3921.2
249.14894	1519.9
249.18475	1550.8
251.20018	2400.0
254.20277	1382.5
257.15442	1678.6
259.13293	2179.5
259.16986	3523.1
261.14737	1695.1
263.16498	1654.3
267.15912	2782.6
269.18951	1850.0
271.20279	1815.5
273.14798	1275.4
275.16449	2734.8
275.20032	1462.1
277.17908	1307.3
279.15936	2096.5
279.21097	3232.4
281.22656	6680.1
282.23059	2034.1
289.16077	1649.7
291.15887	1873.4
297.16904	1428.0
297.18439	1766.6
299.20096	4562.2
300.1261	3614.9
305.22644	3179.7
313.18048	1390.2
313.2168	1599.5
315.19525	1468.5
315.23129	1772.9
323.20044	1290.1
323.23706	15162.3
324.23969	5776.5
325.21783	1963.5
331.1911	2189.9
333.20639	1279.9
341.21414	2229.4
341.24765	107189.0
342.25076	28659.2
343.19174	1411.8
343.22699	3401.5
343.25388	2198.1
349.1651	10742.9
349.20016	1708.1
350.1684	3940.8
359.18613	2190.4
359.22171	5209.5
359.25797	28497.0
360.22617	2056.2
360.26129	8330.4
361.20197	3088.3
361.23752	8409.2
371.62418	1368.1
377.23218	2538.3
377.2684	1424.5
379.24744	5538.7
394.25873	2691.8
411.23889	1612.1
412.30441	1781.6
413.21713	1725.3
414.3367	2747.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IR
PEPMASS=412.305635
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0264; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IR
SCANS=2469
ADDUCT=[M+H]+
EXACTMASS=411.298335404901
FORMULA=N/A
SPLASH=splash10-0006-2329000000-6fcfd6749f04f8e8ba3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.12349	855.5
50.39136	924.0
51.86937	898.4
55.05461	1043.9
55.23326	813.8
57.7992	1127.2
58.11859	963.4
60.08123	2755.6
65.88422	1152.3
69.07006	1200.7
70.06549	1681.2
73.59009	1048.1
79.05417	1053.7
81.07007	3969.8
85.02852	9855.7
85.06488	2020.2
86.03188	2094.2
86.06022	1523.1
91.89336	2025.0
93.06998	2556.5
94.48753	1139.6
95.08548	4681.7
101.23532	1014.5
105.06984	2510.3
107.08558	4514.7
109.1013	2376.7
110.66132	1137.5
111.08075	1762.2
116.10715	4772.1
119.08576	4259.7
121.10132	1300.9
123.0805	1785.0
123.11722	1143.6
131.086	1939.2
133.10147	3336.8
135.08022	1238.9
135.11694	1784.3
140.93806	1175.5
141.09207	1124.1
145.10141	2390.1
147.11716	1843.9
149.09654	1290.5
151.86169	1114.1
153.09103	1599.3
153.59486	1125.6
154.12317	1916.6
157.10126	1335.8
159.11707	3194.9
161.13251	1560.1
163.14854	1148.1
171.11694	4585.2
173.13304	1218.9
175.96912	1169.0
177.02756	1045.8
185.13248	2021.7
187.14836	1710.4
193.12268	1863.2
199.14841	3614.7
201.12727	1349.8
209.07808	2543.2
211.14793	1351.7
213.12749	4597.7
213.16399	5458.1
214.16815	1323.0
214.1803	5684.6
218.01224	1119.1
223.09349	2216.2
231.13744	2033.7
245.15414	1790.1
247.16888	1522.4
279.20978	2016.9
281.22614	5306.2
298.45609	1286.6
305.22626	2189.0
311.9332	1332.1
316.21158	12840.0
323.23737	7889.3
324.24014	1446.8
341.24741	86460.5
342.25079	19162.1
359.25803	25728.3
360.2619	9883.9
365.70764	1172.7
369.55484	1385.3
377.26849	1256.4
411.29327	3431.9
412.30441	3872.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IS
PEPMASS=412.306075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02693H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IS
SCANS=2470
ADDUCT=[M+H]+
EXACTMASS=411.298774917741
FORMULA=N/A
SPLASH=splash10-0006-0229000000-32d0dffb82d848ba5641
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.81767	3774.2
76.82565	2602.1
76.83167	4061.9
76.8367	3491.2
76.84102	3973.4
76.84476	4267.1
81.07034	5268.2
83.62383	2539.9
86.17521	2947.3
95.08603	5983.9
96.70634	2613.5
105.07015	6138.7
107.0858	4977.6
117.69852	2891.7
119.08609	5630.9
121.10136	6084.8
123.11779	2644.8
131.08485	3120.0
133.10104	7978.7
135.11681	5564.4
145.10086	5972.2
147.11696	7965.3
153.09145	3742.5
159.11703	15629.0
161.13248	11002.0
169.10062	4352.5
171.1167	14931.9
173.13243	3900.5
175.14821	5552.1
182.00365	2730.7
185.13258	8323.5
187.14806	4189.2
193.12312	4023.2
197.13216	4057.6
199.14822	8856.6
212.73515	2508.8
213.12697	16592.9
213.16397	20099.4
215.14217	3621.5
215.17885	3831.5
223.14789	3276.4
227.14253	2643.3
227.17943	3463.1
231.13759	14453.1
233.15341	7418.9
239.18027	3212.3
245.15317	5569.8
247.16901	5816.8
259.1694	5916.2
279.21054	11052.4
281.22601	21715.5
285.18454	3503.8
299.19995	2955.9
305.22675	14023.2
307.29205	5034.0
307.34338	6715.8
307.37595	5004.5
323.23663	34172.6
341.24747	355600.6
359.258	111610.1
377.26889	7836.8
412.30618	4606.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IT
PEPMASS=412.305656
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0265; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IT
SCANS=2471
ADDUCT=[M+H]+
EXACTMASS=411.29835609100303
FORMULA=N/A
SPLASH=splash10-0006-1209000000-900892543582bfb26205
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.66844	758.5
55.12374	900.6
57.65521	856.9
63.41269	839.6
67.05436	970.5
67.5274	938.3
67.60575	1094.5
71.17855	982.9
81.07001	1132.3
87.78559	922.5
90.97649	2036.6
107.08539	1975.2
107.12353	1164.7
107.35574	1078.3
113.34857	1190.5
116.76379	998.4
130.59019	1144.2
133.35255	994.4
137.66454	1186.8
147.11679	1770.1
151.91801	1091.2
156.56018	1077.0
159.11633	1398.3
161.13226	1331.6
171.11697	1862.6
181.3961	1028.0
186.09755	1081.8
193.87576	1008.8
196.70818	1064.4
199.14853	1252.9
213.12753	1566.3
231.13837	1223.4
259.17041	1434.2
279.21024	1452.9
281.22614	1726.5
303.9212	1199.8
305.22491	1479.6
323.23608	4094.9
341.24713	45410.1
342.25055	10666.8
359.2576	16354.1
360.26196	4182.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IU
PEPMASS=412.305695
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0265; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IU
SCANS=2472
ADDUCT=[M+H]+
EXACTMASS=411.29839493689
FORMULA=N/A
SPLASH=splash10-0006-0229000000-bb61b662b70d44eaf6df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.50686	1562.1
79.1512	1667.3
80.32711	1475.6
81.06989	1714.3
81.64807	1462.4
93.07008	2511.1
95.08557	5257.9
104.45358	1908.0
107.0856	5018.2
109.10125	2405.8
121.10115	2380.3
121.8604	1946.6
133.10118	4055.1
135.11726	1723.5
147.11752	2368.1
159.11705	5622.5
161.13226	5304.6
169.1017	1966.2
171.1174	4610.1
173.13234	3755.6
179.1066	2256.5
185.13243	2758.7
187.14912	2308.4
193.12341	2077.1
199.14801	5357.9
213.12804	9668.2
213.16391	7262.0
215.1794	2211.4
231.13835	5740.2
245.15385	3043.3
247.16856	2183.0
259.16898	3124.0
279.20831	3181.3
279.23291	4918.6
281.22638	10091.9
292.19775	2721.3
299.20062	3053.6
305.22656	6147.9
323.23737	16730.9
341.24786	169619.7
359.25839	51442.8
412.23907	7577.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IV
PEPMASS=412.306127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02693H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IV
SCANS=2473
ADDUCT=[M+H]+
EXACTMASS=411.29882694737
FORMULA=N/A
SPLASH=splash10-0006-1219000000-7c6cecec3377e208324a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.81688	1011.4
50.81901	1057.4
51.21685	928.6
51.88177	789.0
54.47398	776.4
55.0707	774.8
56.2099	794.3
58.25414	871.2
59.69948	803.6
60.83842	888.2
65.67156	864.8
70.85313	1084.5
71.99759	1149.0
81.07005	1850.1
83.97692	929.3
86.17262	957.1
88.94454	924.0
90.25562	966.0
91.89125	2202.6
93.06996	1976.2
93.49796	1022.0
98.51396	1032.5
105.06993	1182.0
107.08591	2632.3
107.61032	925.6
119.08609	1929.3
124.13571	1074.7
125.7143	1037.5
130.06578	1445.0
131.08603	1436.3
133.10185	1475.3
135.11717	1755.7
159.11696	3199.9
161.13278	1615.6
169.10176	1296.0
171.1171	2551.8
172.12068	1287.4
173.13249	1864.7
174.71152	1179.6
185.13289	1950.6
188.21948	1099.7
193.12274	1569.2
202.36311	1053.4
203.10641	1213.8
213.12782	2534.9
213.16418	2052.2
231.13869	1524.3
233.15346	1443.9
247.16943	1385.6
281.2265	2829.5
297.64407	1375.3
303.97049	1359.9
305.22672	2293.0
308.66098	1230.5
323.23718	5442.1
341.24796	63490.4
342.25159	14944.2
359.25864	15933.6
360.26208	4625.6
361.2554	1157.4
377.2706	2122.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IW
PEPMASS=412.305817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02663H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IW
SCANS=2474
ADDUCT=[M+H]+
EXACTMASS=411.298516612362
FORMULA=N/A
SPLASH=splash10-0006-0219000000-2f6477eb9fb131345f6d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.3195	2400.2
76.32645	3212.9
76.33353	3208.0
76.33817	4931.8
76.34203	4367.9
78.55537	2377.3
81.07033	3860.9
93.06968	2758.8
105.07006	3444.7
105.36643	3779.2
107.0859	10097.3
119.08581	4403.1
121.10148	5546.9
133.10194	3674.1
135.11734	3877.3
141.47879	2859.3
145.10135	4616.3
147.11731	4890.1
159.11682	10473.7
161.13257	7619.7
167.10654	2828.4
171.11729	8830.7
173.13309	4427.4
179.10619	3270.4
181.12384	2591.3
185.1329	5785.7
192.56023	2571.8
193.12299	3269.4
199.14774	6170.9
213.12648	11962.2
213.16287	15107.4
227.18025	3996.5
231.1386	8261.7
233.15485	3454.4
245.15263	3828.9
257.75864	2630.5
279.21021	4516.4
281.2251	14495.3
299.20288	2661.1
305.22714	11573.9
305.26309	3005.9
305.32703	10496.7
305.36459	8562.7
323.23672	34678.0
341.24734	250520.1
359.25757	75603.4
377.26904	6586.8
412.30402	8535.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IX
PEPMASS=412.305751
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02663H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IX
SCANS=2475
ADDUCT=[M+H]+
EXACTMASS=411.298450916979
FORMULA=N/A
SPLASH=splash10-0006-0129000000-478a8002aae9f7876acd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07066	3945.5
95.08575	2827.9
107.08589	3675.6
111.91834	2254.5
118.11372	2596.3
119.08633	4816.1
121.10135	3334.2
123.11726	2654.6
123.30305	2283.7
131.08659	3608.5
133.10106	5462.1
145.10078	4562.1
147.11696	5953.7
159.11763	8117.3
161.13257	2898.7
171.11717	6411.8
173.13249	3765.1
185.13257	4453.1
199.14825	5375.9
201.16455	2841.0
213.12779	13508.4
213.16428	10701.3
227.14334	3452.4
231.13855	9252.9
233.15387	6853.2
245.15367	3490.1
247.16933	2673.4
259.16995	3527.9
279.21085	5906.0
281.22638	13157.9
305.2261	6332.6
323.23602	26358.4
341.24777	225933.4
359.25861	70255.7
377.26849	5398.7
412.31042	3639.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IY
PEPMASS=412.30572
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0265; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IY
SCANS=2476
ADDUCT=[M+H]+
EXACTMASS=411.298420165678
FORMULA=N/A
SPLASH=splash10-0006-1439000000-b0684e501046f5e7f36b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.42286	1415.0
55.00468	1024.1
55.01847	1652.6
55.05479	4288.3
57.0704	2251.3
59.04963	4202.8
62.8979	1116.0
65.52493	1251.0
66.45434	1092.1
67.05465	8717.9
69.06435	1457.3
69.0703	4059.6
70.06541	5565.9
71.08588	2016.7
71.35155	1198.1
76.85195	1360.4
79.05451	6034.4
81.07011	24222.7
81.51107	1211.1
81.5137	1304.4
82.05605	1146.9
82.07352	2429.0
83.04937	3871.0
83.08569	7021.3
84.08099	2669.3
85.06485	2269.7
86.09663	3065.4
87.04415	1585.2
87.79789	1163.2
88.07577	1420.2
89.05989	2636.6
91.05428	7500.7
91.89135	2036.8
91.8938	1833.2
92.05767	1343.9
93.06996	19000.1
95.04925	2257.8
95.08559	24980.4
96.08893	2371.6
97.06487	4000.4
97.10125	2867.6
99.08049	3191.5
99.50008	1225.3
100.12439	1346.7
105.06993	20957.1
105.46247	1478.9
106.07333	3152.0
106.9033	1217.0
107.08556	31549.7
108.08878	2124.1
109.06475	3590.2
109.10127	15746.9
111.08051	5070.5
113.05978	2675.3
117.06989	4829.0
118.08624	1544.4
119.08557	23086.7
120.08907	1780.9
121.0647	2652.9
121.10122	22386.5
122.10458	2226.1
123.08054	3930.0
123.1169	9790.0
124.08396	2553.7
124.1204	1339.9
125.05997	1547.9
125.09599	1673.4
127.74825	1256.5
129.07004	2049.8
131.08559	11304.6
132.08905	1705.3
133.10124	25409.7
134.10463	2881.3
135.0804	6420.1
135.11679	17656.1
135.86743	1261.9
136.12048	1607.8
137.06009	1617.2
137.09616	4614.9
137.13254	2148.2
139.07529	2582.7
139.112	1763.3
143.08572	6383.6
145.10118	24437.1
147.08046	2227.6
147.11687	33599.4
148.12021	3966.8
149.09604	5273.3
149.13274	11736.9
151.11201	4402.4
153.09106	6238.8
155.08589	2534.1
155.10681	2631.2
155.68617	1304.0
157.10149	10945.3
158.10483	1600.0
159.11014	1651.9
159.11697	49294.7
160.12029	8738.7
161.0963	5321.0
161.13261	32027.7
162.13588	3571.9
163.11189	4162.3
163.14813	4208.5
165.05472	4922.7
165.09087	2422.6
165.1275	2969.9
167.10701	8283.8
169.10126	7699.2
170.10434	1670.4
171.1169	37296.9
172.12021	8180.1
173.09656	2239.9
173.13246	22094.6
174.13597	3243.4
175.11206	3715.3
175.14821	12712.7
176.15141	2035.4
177.12733	5451.7
179.10677	8290.4
179.14326	2048.2
180.11015	1838.0
181.12248	5163.7
183.11691	3645.5
185.09566	1576.5
185.13248	18037.9
186.13583	5788.0
187.11201	1851.9
187.14812	12466.0
188.15138	2323.8
189.16391	7670.2
191.10696	5117.5
193.12234	14798.6
194.12602	2354.2
195.11681	6478.2
195.13789	5058.9
196.12039	1369.0
197.13255	14277.1
198.13614	5803.8
199.11145	1686.0
199.14813	22949.9
200.15161	5233.5
201.12723	2817.2
201.15524	1236.9
201.16373	6000.6
202.16713	1484.4
202.55185	1426.9
203.14322	1965.8
205.12282	2267.9
207.13824	6761.7
209.13243	2361.9
209.15369	5225.9
211.06183	1544.1
211.14804	7593.9
212.15187	2884.3
213.12752	33267.4
213.16386	47828.8
214.13054	7740.2
214.16747	6437.8
215.1429	8355.8
215.17981	4422.5
216.14642	4659.1
217.12216	2013.9
219.13828	2316.1
219.17476	2684.7
220.14223	1552.1
221.1541	3641.7
223.14883	7054.4
225.16408	3980.3
227.14355	9096.3
227.17986	6631.7
228.14638	2163.3
228.18282	1560.5
229.15895	8210.1
230.16202	3482.5
231.13805	30689.2
231.17447	3760.1
232.1414	7157.1
233.15392	20281.3
234.15767	1961.6
235.14877	1780.4
235.1693	3980.2
237.16333	3375.9
239.1799	2589.1
241.10139	1547.0
241.15865	5931.5
241.19536	4943.9
243.29713	1685.3
245.15367	14095.3
246.15715	4997.9
247.16946	15579.3
248.17293	4460.5
249.16385	3875.3
251.17989	2465.2
252.18303	3059.2
253.15948	1682.2
253.19508	5349.3
254.2023	5027.9
255.17465	1631.9
255.20844	1744.0
257.15378	2193.6
258.15704	1505.5
259.16916	8872.7
260.17313	2641.3
263.17944	4385.5
264.1828	3169.6
265.19537	2836.5
265.54654	1407.0
267.17487	2911.3
269.18991	4431.7
270.19366	8241.7
271.20691	3173.2
272.17319	1573.8
273.18475	2804.3
277.21655	4138.5
278.22137	1617.4
279.21091	23796.7
279.23227	2894.9
280.21451	9336.0
281.19147	3803.0
281.22659	46302.6
282.22974	10991.1
284.23718	1867.3
285.18497	4907.3
287.20093	2730.2
288.2038	2798.5
293.21173	1524.6
295.22745	2982.3
295.24316	4446.6
297.22159	2472.1
298.22501	4439.3
299.20071	5734.7
300.12741	7124.1
304.2139	1912.1
305.22668	27635.8
306.23007	5794.0
312.24118	6733.7
322.22491	22501.3
323.23743	88468.8
323.25702	2719.6
324.24036	22246.2
339.23291	4543.5
340.23563	46688.5
341.24786	616232.1
341.3027	2278.2
342.25125	162551.8
343.25452	15819.9
357.24127	6874.3
358.24603	132782.0
359.18561	2355.8
359.25894	202952.3
360.26215	56756.4
361.26483	5375.0
376.25644	5794.9
377.26685	8680.2
378.27188	3248.3
391.7724	1417.1
395.29218	2956.2
411.23428	1856.0
411.29309	7556.5
412.215	1803.4
412.30551	2913.3
413.26599	5195.9
413.30933	5022.4
414.22882	1597.7
414.26956	1992.8
414.32248	1906.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003IZ
PEPMASS=412.305719
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.3333
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0265; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003IZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003IZ
SCANS=2477
ADDUCT=[M+H]+
EXACTMASS=411.298418874032
FORMULA=N/A
SPLASH=splash10-0a4l-4927200000-af00d84b24026faa72a2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.0395	3058.4
55.05486	11034.6
56.48283	2950.3
57.80469	2550.6
64.65225	2785.6
64.96435	2756.2
67.05476	14135.3
69.07042	3800.3
69.20825	3928.6
69.21217	9122.0
70.06578	4576.9
76.03986	45693.2
79.05478	22998.6
81.0704	26945.5
85.06542	6063.5
86.06063	7858.7
91.05476	23454.6
93.0704	23036.5
95.08582	23850.3
103.05474	7358.9
105.07022	34571.6
107.08596	29899.2
108.08904	3015.2
109.10149	8470.7
117.07037	9676.3
119.0859	28472.2
120.08119	3126.6
121.10162	9122.5
123.1172	6108.6
128.06248	3557.7
129.07014	7006.9
130.06494	5548.2
131.08592	18487.0
132.06538	6480.4
133.10126	18182.5
135.11748	4705.4
142.07718	3299.0
143.08572	15216.3
145.10132	21637.2
146.06073	5481.3
147.11655	12333.3
149.13324	4550.1
152.10683	3027.0
155.08524	6586.5
157.10129	25583.2
158.08127	16517.2
159.11697	32824.4
161.13222	9562.3
169.1008	16098.1
171.11678	31232.9
173.13242	8787.1
175.11327	3597.7
183.11627	10110.7
185.13264	15304.7
187.1485	3290.5
188.07047	3483.3
195.11786	7346.8
197.1324	10548.0
198.11104	3332.5
199.14806	13544.7
201.16315	8212.1
209.1185	2864.7
209.13307	30886.0
210.11514	3826.0
210.13583	3469.9
211.14839	8547.7
213.12766	7638.6
213.16336	18925.6
223.14838	10432.6
225.16423	5881.8
227.1431	10544.5
227.17892	4740.0
237.16289	6211.7
239.17957	7221.2
241.19557	4648.0
242.68967	3164.3
247.17038	3618.5
279.21152	4579.3
281.22668	7514.5
295.20749	3593.8
295.24124	3966.2
305.22775	5804.9
319.24274	22939.8
320.24524	5386.6
323.23755	11351.5
324.23944	5210.8
337.25296	53123.0
338.25656	13244.3
341.24774	125160.8
342.25131	36895.1
359.25818	80647.6
360.26071	18804.1
377.26938	9150.8
412.285	82545.2
413.28864	26525.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003J0
PEPMASS=412.305766
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0266; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003J0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003J0
SCANS=2478
ADDUCT=[M+H]+
EXACTMASS=411.298466061762
FORMULA=N/A
SPLASH=splash10-0006-4925000000-51e24fd7572e93cce848
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.88678	913.1
52.1438	998.4
54.34149	774.4
55.05474	949.1
55.77591	961.1
67.05457	1467.1
69.07017	2368.3
70.06545	4867.8
72.08114	2275.5
81.07008	3491.4
85.06491	1256.8
86.0966	5467.1
88.33757	935.3
91.05419	1270.0
93.06987	3277.9
95.0492	1275.1
95.08556	2753.4
97.0649	2906.5
99.04431	1288.8
107.0854	2268.8
109.0652	1422.6
109.10118	2110.6
111.0442	1248.4
111.08079	1731.4
112.80148	963.3
113.05978	1604.0
115.35946	1015.8
118.08646	1610.0
119.08587	2934.9
121.10165	2189.9
123.04189	3817.9
123.08076	3219.0
125.05958	1329.4
125.09641	1328.2
125.21021	937.7
125.81096	976.1
127.07571	1183.6
127.80852	1037.0
131.0858	2254.9
133.10117	1800.4
135.11687	2039.6
136.27914	965.1
137.05998	1469.1
137.09583	988.3
138.26279	997.0
139.07541	1413.0
139.55066	1134.4
141.48537	1086.4
142.93874	7572.4
145.10118	1603.8
147.08105	1141.1
147.11705	1548.2
150.7285	1314.5
153.0914	1726.4
154.12282	2646.1
159.11707	2908.5
169.08638	1485.4
169.09357	1159.7
171.11716	2367.2
175.11153	2017.5
177.12753	1732.5
177.925	1243.3
182.11786	4326.5
185.13234	1678.5
191.10669	1134.6
199.14854	1855.1
201.16399	1692.0
209.07909	2307.9
211.14806	1415.4
212.16475	2359.6
213.16451	1243.8
214.18001	2250.3
223.09399	2666.2
228.71501	1066.9
229.09804	1060.9
231.17041	1355.6
233.15364	1606.3
268.56839	1122.1
281.22559	2328.7
305.22592	1937.5
323.23718	2559.0
341.21368	1253.2
341.24759	27341.9
342.25116	8712.6
359.25873	8470.6
360.26132	1560.3
412.27307	1382.4
413.19373	1830.1
413.21826	1351.6
413.24695	1551.2
414.19519	1619.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003J1
PEPMASS=412.305736
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0265; sirius atomic difference: -1C, 3H, 3N, -3O, 1S; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003J1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003J1
SCANS=2479
ADDUCT=[M+H]+
EXACTMASS=411.298435957551
FORMULA=N/A
SPLASH=splash10-0006-0219100000-adb1c2e6a6234efdafa2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.6109	2469.4
81.07027	3086.4
82.22063	2290.5
86.55704	2230.6
93.48074	2735.4
105.06994	3139.7
119.08589	2816.6
133.10164	3879.8
143.08545	2512.8
145.10173	2711.8
147.11687	2731.9
147.24675	2181.5
159.11717	4126.1
161.13287	2661.3
174.29236	2257.4
199.14931	3243.5
213.12811	4598.5
213.16475	3154.7
245.15492	2960.5
281.22665	5129.3
305.2254	3099.3
307.15558	2655.2
322.46198	2780.8
323.2356	6883.9
335.23547	4967.4
341.24741	63060.0
353.2471	7716.4
359.25864	21099.8
371.25613	4825.2
412.21732	9519.4
412.29733	3997.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003J2
PEPMASS=412.305952
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02683H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003J2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003J2
SCANS=2480
ADDUCT=[M+H]+
EXACTMASS=411.298652017383
FORMULA=N/A
SPLASH=splash10-0006-0229000000-c06c2131465ed82dd8e7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.48834	2158.6
76.49436	3913.5
76.4994	5995.8
76.50336	4046.1
81.07117	3725.9
93.07081	5341.9
95.08613	3610.4
100.38802	2736.8
100.41327	2219.2
106.236	2287.0
107.08605	4339.1
109.10155	3355.7
128.17056	2897.6
130.59335	2649.4
131.08632	2719.2
133.10173	6185.3
145.10158	5802.6
147.11722	5441.3
159.11707	11572.5
161.13353	5916.3
167.10869	2926.4
171.1174	8194.0
173.13403	3556.1
175.14847	2671.6
179.1075	2787.1
185.13261	6739.3
187.15027	2993.4
193.12318	4035.8
195.11769	2426.5
197.13373	3085.3
199.14899	5597.9
207.13921	3377.6
213.1284	10351.6
213.16463	10444.3
231.13927	10113.4
233.15442	2780.7
241.16225	2832.1
241.56641	2347.4
245.15517	6168.2
247.17058	4490.7
254.20552	3111.7
259.16974	3288.8
279.21237	8485.8
281.22617	18630.3
295.24072	3836.3
305.22827	11023.3
305.94797	4381.3
305.99185	9914.9
306.02594	6071.1
323.23676	32467.7
323.27045	3267.2
341.24753	244980.6
359.25842	69542.8
372.48544	2310.1
377.26941	6164.0
407.49011	2524.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003J3
PEPMASS=412.306069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02693H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003J3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003J3
SCANS=2481
ADDUCT=[M+H]+
EXACTMASS=411.298769076496
FORMULA=N/A
SPLASH=splash10-0006-0229000000-affb88f1f63d12aaa5ce
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.313	2479.0
76.53664	2112.1
76.54375	3833.0
76.54971	4621.0
76.55431	5472.7
93.07021	3834.8
95.08624	5986.4
105.0704	6563.9
107.08595	7086.4
119.08594	5309.0
131.08582	4454.9
133.10158	3800.4
135.11752	5553.7
145.10141	5614.4
147.11722	7970.9
151.11127	3010.5
159.11726	13576.1
161.13274	11126.5
169.10086	3323.0
171.117	14138.7
173.13261	6588.7
175.14813	3513.0
185.13362	5652.5
187.14853	4217.4
193.12256	4568.6
195.11708	4422.4
197.13251	3677.2
199.14839	5244.6
213.12837	15256.3
213.16251	15945.0
215.14244	3010.8
223.14807	2759.3
227.17848	3755.4
231.13863	14418.1
233.15404	10127.0
245.15469	6928.3
247.17	6161.4
254.20184	3391.0
259.16895	7522.6
279.21024	5480.5
281.22629	20111.3
283.26117	2468.7
305.22589	11947.9
306.17099	5798.7
306.17731	4555.1
306.21191	7292.8
306.24384	5532.1
320.07071	2584.6
323.23672	37472.4
341.24753	297358.7
359.2579	96930.5
377.26874	5998.9
412.30585	5087.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003J4
PEPMASS=412.305912
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02673H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003J4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003J4
SCANS=2482
ADDUCT=[M+H]+
EXACTMASS=411.298611519584
FORMULA=N/A
SPLASH=splash10-0006-0229000000-25560d262e7442171a35
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.09044	2295.1
80.12453	2190.9
81.07049	8083.9
93.07051	5629.7
95.08588	3447.1
105.0704	5202.5
107.08587	8777.9
119.08604	3316.4
121.10147	5377.6
133.10136	4941.1
135.11713	6294.0
145.10143	6931.2
147.11687	9157.5
157.10103	2762.1
159.11728	12599.5
161.13234	9543.5
169.10107	4530.5
171.11731	10958.1
173.13159	5863.8
175.14813	4144.6
179.10657	3780.2
185.13292	6342.4
187.14801	3571.4
193.12184	3823.5
197.13182	3905.6
199.14813	10580.3
207.13615	2856.5
211.14825	5232.7
213.12799	17727.7
213.16394	16683.6
225.16417	3840.1
227.17848	2850.7
231.13863	13337.3
233.15428	6557.0
239.17941	2952.9
245.15332	4273.0
247.1692	4642.1
254.2021	5513.5
259.17007	5011.0
273.18518	2850.5
279.21237	8653.5
281.22562	21586.7
295.24356	2561.0
305.22684	13740.0
323.20041	1782.5
323.23703	45810.0
339.97864	3359.3
341.24777	357798.7
348.46973	3252.1
359.2583	101343.9
377.26984	5202.1
412.24802	8907.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003J5
PEPMASS=412.306109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02693H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003J5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003J5
SCANS=2483
ADDUCT=[M+H]+
EXACTMASS=411.298809379923
FORMULA=N/A
SPLASH=splash10-0006-0229000000-ce5f45073e8763262df7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.05787	5480.7
76.06152	4320.0
81.07051	3667.0
82.21069	2700.8
83.08566	2703.1
92.49076	2442.1
95.08627	3339.9
105.0703	6191.4
107.08605	5159.7
119.08549	3606.0
121.10168	5373.6
131.08571	3096.5
133.1012	4395.5
135.11707	3035.4
145.1013	2777.3
147.11696	6116.0
153.09071	2592.1
159.11694	11406.1
161.13269	6803.4
169.10175	4439.8
171.11676	13034.0
173.13327	4992.1
184.54585	2781.6
185.13286	6738.5
193.12251	2856.8
199.14886	5547.3
211.14789	2522.5
213.12773	9070.9
213.16321	14167.1
221.91154	2362.7
223.14825	2647.1
227.14453	4216.4
227.18103	4568.3
231.13821	12978.3
233.15321	5886.8
241.15916	2610.5
245.15485	4836.8
245.91751	2744.4
247.16808	4183.6
279.21106	5478.1
281.2258	18987.9
292.64496	2433.2
299.2005	3398.6
304.19266	2606.7
304.2262	6029.0
304.25821	6185.7
305.22604	12922.2
323.23615	31399.3
341.24759	281969.8
359.25787	88925.7
377.27014	5103.9
422.80295	2637.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003J6
PEPMASS=412.305745
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0265; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003J6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003J6
SCANS=2484
ADDUCT=[M+H]+
EXACTMASS=411.298445282077
FORMULA=N/A
SPLASH=splash10-0006-3009000000-2a0e6ddb908cdf6a2c32
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.02676	1288.0
62.59502	1291.4
66.15948	1506.9
67.05463	1687.3
67.93749	1362.1
69.31883	1478.5
75.55121	1399.0
85.02849	5809.9
98.64169	1726.7
147.4657	1885.7
185.04369	1677.4
235.07895	1926.3
281.22629	2363.8
305.22617	1745.9
323.23856	2612.8
341.24744	35240.2
359.25647	9726.2
394.29596	2557.9
412.30655	5569.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003J7
PEPMASS=412.305725
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0265; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003J7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003J7
SCANS=2485
ADDUCT=[M+H]+
EXACTMASS=411.298424701807
FORMULA=N/A
SPLASH=splash10-0006-0119000000-9edc3dbca162252b04a1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.2376	1031.7
56.57505	919.3
65.99234	1280.9
67.82502	987.6
69.77707	901.1
79.6736	925.5
83.08585	1259.9
86.16564	1073.2
90.97653	3195.8
95.08557	1137.1
101.25747	1045.8
107.08548	2482.7
109.10117	1365.2
119.08542	1135.5
121.10117	1237.9
133.10139	2204.8
135.08037	1199.4
137.31595	1254.3
147.11696	3876.8
158.78665	1175.6
159.1167	4513.3
161.13243	1753.9
171.11705	2898.5
185.13313	1646.5
193.8797	1184.2
197.1321	1100.4
199.14836	2395.1
213.12685	2518.1
213.16376	2863.6
231.13765	2428.6
233.15331	1607.2
240.08278	1380.8
245.15421	1427.5
251.18988	1145.0
279.2114	1872.6
281.22604	6114.8
305.2261	2910.5
323.23657	6949.2
324.23938	1792.5
341.22586	2285.0
341.24722	78679.1
342.25073	20710.7
347.51981	1312.6
359.25766	22380.1
360.26102	6671.4
379.68842	1454.5
386.22458	1350.8
400.35901	1172.9
422.96088	1532.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003J8
PEPMASS=412.306323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0271; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003J8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003J8
SCANS=2486
ADDUCT=[M+H]+
EXACTMASS=411.299022515158
FORMULA=N/A
SPLASH=splash10-0006-0119000000-d7fc18a2d35d8a02e8ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.43538	2910.0
76.44433	3538.9
76.45036	5330.8
76.4548	5997.5
81.07032	3828.2
95.08561	2947.1
107.08631	6096.4
108.87561	2432.7
119.08607	7036.7
135.1169	3367.3
147.11717	4078.4
159.11693	9743.4
161.13269	4212.3
171.11685	6335.0
185.13351	3441.1
195.1178	3217.5
199.14832	4861.5
203.58035	2697.9
213.12813	9472.0
213.16432	7680.5
231.13846	8670.8
245.15489	3532.2
259.16925	4748.1
279.21075	5199.7
281.22638	16368.5
305.2272	6711.0
305.74338	3106.6
305.79572	8720.2
305.83096	7066.0
323.23721	23186.4
341.24777	237517.8
359.25824	73015.0
367.38367	2479.4
377.27188	4413.5
412.30536	6605.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003J9
PEPMASS=412.305802
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02663H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003J9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003J9
SCANS=2487
ADDUCT=[M+H]+
EXACTMASS=411.298501839934
FORMULA=N/A
SPLASH=splash10-0006-0119000000-f173eea5a61ad9503387
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.32358	2675.5
81.07036	3335.4
87.16711	2598.0
87.85789	2323.2
93.07047	4572.3
95.08623	5756.1
105.07021	3675.7
107.08598	2781.2
109.10198	3716.1
119.0603	2385.0
119.08584	3287.1
121.10165	4044.7
122.68481	2492.9
133.1013	3891.3
145.10204	4021.2
147.11755	3590.7
159.11729	10234.2
161.13258	3912.4
163.66585	2498.3
171.11786	4656.9
185.13348	4697.4
199.14706	5270.5
202.65213	2696.8
213.12756	7319.7
213.16446	9033.2
227.18022	3550.8
231.13866	9852.3
233.15257	5408.9
245.15288	5671.0
259.16983	3736.1
279.21066	5537.3
281.22589	13827.3
305.22787	11756.6
309.27637	3289.5
309.30536	3363.4
323.2366	27301.4
341.24802	222593.7
359.25818	71088.8
377.26883	4923.6
412.24759	8936.5
412.29797	3468.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JA
PEPMASS=412.305872
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0267; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JA
SCANS=2488
ADDUCT=[M+H]+
EXACTMASS=411.298572351519
FORMULA=N/A
SPLASH=splash10-007o-1952000000-b6f61d5865b4d4dfe3ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.68002	1550.6
54.6641	1684.5
55.05509	3795.6
63.59866	1286.7
67.05487	5971.2
79.05472	5173.4
81.07047	15239.6
82.21459	1530.7
83.08607	8027.7
85.06514	2446.5
89.20002	1657.5
91.05463	3711.1
93.07032	19843.9
95.08584	21107.8
97.06573	2461.6
102.74328	1928.8
105.07015	22113.8
107.08584	28215.6
109.06504	2480.5
109.10143	12712.7
111.08087	2019.5
113.0602	1954.5
117.0699	2867.1
119.08565	23341.8
121.10117	12963.2
123.08043	2955.6
123.11713	5185.4
131.08543	11632.3
133.10117	26979.2
135.08087	3363.1
135.11678	13595.7
143.08522	6256.3
145.10117	24269.1
147.11668	24406.8
149.09575	2706.1
149.13235	6104.5
153.09036	4617.8
157.10091	13625.0
159.11685	34232.4
161.09624	3650.1
161.13219	23345.3
162.45087	1678.9
163.11067	2545.1
163.14754	2798.5
165.09206	2374.2
167.10654	2720.3
169.1008	8457.5
171.10268	3596.8
171.11673	48464.0
171.13156	2548.8
173.1326	24456.1
175.1123	2141.5
175.14832	11670.7
177.09171	2959.9
179.10689	7251.6
181.12315	2586.3
181.48659	2062.3
183.11694	3566.3
185.13239	27201.4
187.14795	15606.2
189.1642	6268.5
191.10687	3145.5
193.12213	7142.4
195.11693	5461.5
197.13237	15504.5
199.1481	32922.4
201.16417	5621.4
205.12204	2000.4
207.13879	2062.0
209.13261	3739.3
211.14812	6892.6
211.45932	1714.0
213.12851	21531.3
213.16345	53164.9
215.14445	4747.1
215.17926	4022.0
219.13707	3104.4
221.15382	2903.9
223.14813	5922.9
225.16362	5043.5
227.14293	3871.4
227.17896	12789.1
229.15857	3503.9
231.13754	23030.3
233.15305	12239.2
237.16348	3243.6
239.17906	6953.0
241.15858	4019.8
241.19385	2813.1
245.15361	8019.0
247.16905	11699.7
249.16348	4144.0
254.20273	10300.3
259.16989	12176.6
273.18527	4741.7
279.21002	18057.5
281.22629	49456.9
285.18491	5241.2
295.24103	3265.2
299.19992	3379.6
305.22592	18725.0
323.23611	17215.8
341.2471	132715.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JB
PEPMASS=412.306053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0269; sirius atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JB
SCANS=2489
ADDUCT=[M+H]+
EXACTMASS=411.298753056926
FORMULA=N/A
SPLASH=splash10-0a4i-1910000000-2ae3e210058998972645
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
58.72173	1407.4
63.40942	1881.0
67.05454	5011.8
79.05436	3377.7
81.06996	11558.0
83.08555	2361.4
89.4237	1801.6
89.9648	1507.5
91.05437	5153.0
93.06995	9017.1
95.08561	11509.7
105.06989	15352.2
107.08547	14149.1
109.10107	9502.3
117.0696	3090.4
119.08526	11668.4
121.10129	17372.1
131.08556	7658.9
133.1011	19655.5
135.11661	7500.6
143.08505	2819.7
145.10098	11701.8
147.11674	16859.7
149.13245	4860.5
157.10146	6012.7
158.69164	1659.7
159.11681	33819.4
161.09731	2254.9
161.13226	15445.2
163.11174	3926.2
165.12779	2199.7
171.11653	4595.9
173.13249	10165.9
175.11169	2619.2
175.14792	5641.0
179.10605	2913.3
181.12219	3437.6
183.11685	2253.7
185.13222	6938.0
187.14784	3501.1
189.12712	1839.4
199.13252	1705.4
199.14726	10199.8
201.16568	1791.5
203.14267	2369.7
203.9467	1752.8
209.1321	2337.7
213.16342	6052.7
215.17972	2282.1
217.15967	1683.3
239.17982	1813.4
241.19481	2267.8
249.16447	2084.2
253.19376	2035.9
254.20215	2182.9
279.20981	2992.1
281.22641	8816.5
295.24121	1837.8
299.23636	3595.5
305.22482	4191.4
308.22678	1624.5
323.23734	9557.1
341.24863	11802.7
397.08527	1826.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JC
PEPMASS=412.306792
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0276; sirius atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JC
SCANS=2490
ADDUCT=[M+H]+
EXACTMASS=411.29949233655503
FORMULA=N/A
SPLASH=splash10-0006-0219000000-a5348ee12ab6ad2bc936
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.51457	3503.0
81.07062	6037.8
83.00435	2631.9
91.92134	2390.4
92.67256	2281.9
93.07001	3377.1
95.086	3920.2
104.10763	2455.9
105.07037	5373.7
107.08572	6060.7
110.31496	2683.1
119.08576	5652.2
133.10118	6209.8
135.11676	3120.9
143.23454	2564.8
145.1013	3148.6
147.11656	4077.6
150.37743	2697.0
159.117	8891.2
161.13336	4594.1
167.10612	3824.2
171.11699	9650.3
173.13234	7094.7
179.10654	2961.9
185.1326	7931.8
187.14864	3380.7
197.13277	4310.0
199.14848	8081.5
213.12767	8722.6
213.16377	12549.6
231.13794	11814.6
233.15424	2974.4
245.15402	3711.6
247.16913	3559.8
266.85339	2944.9
279.21127	8198.8
281.2265	16776.5
305.22668	8517.7
310.05161	5286.2
310.08234	3340.6
323.237	33029.7
341.24774	262256.5
341.94223	2759.5
359.21445	3097.3
359.25851	76130.5
377.26718	5882.8
412.2478	3363.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JD
PEPMASS=412.305833
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02663H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JD
SCANS=2491
ADDUCT=[M+H]+
EXACTMASS=411.29853311145104
FORMULA=N/A
SPLASH=splash10-0006-0119000000-d43c2debb236c6f2ec0f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.58675	5535.5
76.59187	4136.0
76.59596	3987.4
81.07068	4263.3
91.68122	2699.0
95.08569	3082.3
105.07005	3269.2
107.08636	4288.1
133.10152	4059.7
135.11728	4812.1
145.10175	3048.3
147.11653	4656.1
159.11705	10666.2
161.13303	6612.0
169.10153	5424.7
171.11705	7296.9
173.13426	3281.7
175.14864	3690.9
180.50154	2508.3
185.1326	5479.3
187.14786	4099.4
195.11639	3339.0
199.14886	7286.2
213.1275	10434.2
213.16403	11127.8
231.13765	9097.0
233.15465	3262.7
241.15788	2916.0
245.15561	3311.5
247.16922	3402.3
259.16803	5253.5
279.21106	6693.0
281.22775	15782.8
305.22681	7811.2
306.31192	4435.1
306.36246	10187.4
306.39465	3985.6
323.23682	27577.8
339.37546	2942.4
341.24768	245324.5
359.25815	80948.7
377.26947	5145.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JE
PEPMASS=412.305841
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0266; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JE
SCANS=2492
ADDUCT=[M+H]+
EXACTMASS=411.298540901901
FORMULA=N/A
SPLASH=splash10-0006-0219000000-3643498f41f06ef1c0ba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.57204	977.8
55.73614	810.4
60.76192	935.2
67.05446	1207.3
75.7934	927.9
81.07011	1143.3
90.97662	1326.4
91.22915	965.3
93.0699	963.8
108.26163	1023.0
118.16361	1164.6
133.10123	1814.0
134.16847	1050.5
136.35135	1065.6
145.1012	1987.5
146.90823	1067.8
151.95259	1136.6
157.10103	1321.3
158.71396	1002.6
159.11687	2965.3
161.13255	2020.5
164.32925	949.5
171.11684	1385.4
172.51794	994.5
173.13286	1737.5
176.47643	991.0
180.37988	926.2
187.14893	1278.4
187.20045	1171.8
193.88609	1137.1
199.14885	1576.3
202.92712	1135.0
213.12732	2816.5
213.16385	3077.7
226.9944	1094.6
231.13828	1412.8
245.15392	1425.7
273.52878	1098.4
279.21011	2332.1
281.22675	3070.2
288.65631	1284.5
305.22607	1362.0
323.23663	6488.1
324.24039	2962.7
329.31155	1034.5
341.24741	60431.7
342.25043	14301.2
347.26822	1137.5
359.25815	19947.6
360.26175	6877.0
389.46948	1295.9
407.27914	1360.9
428.83337	1235.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JF
PEPMASS=412.306099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02693H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JF
SCANS=2493
ADDUCT=[M+H]+
EXACTMASS=411.298798746239
FORMULA=N/A
SPLASH=splash10-0006-0219000000-0bfdce4438a741f71eef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.58198	2133.1
75.71053	2370.8
76.64695	2672.5
76.65322	2580.1
76.65833	4001.1
76.66275	5625.1
81.07039	5706.8
93.07048	4387.1
95.08604	2793.8
105.07029	3984.1
107.08605	7287.9
119.08591	6225.1
131.08571	3312.8
133.10126	4710.5
135.11728	5379.3
145.10059	5394.6
147.11679	6924.2
148.81519	2756.2
159.11717	8968.6
161.13232	5968.8
171.11703	10138.6
173.13274	4978.6
175.14752	4328.1
185.13277	7915.0
187.14838	2614.1
189.16374	2379.7
193.1223	5109.6
198.51384	2160.0
199.14847	10029.7
213.12743	11488.5
213.16373	17227.1
227.17978	3558.1
231.13737	11959.9
233.15465	4620.5
245.15366	6713.7
247.16919	5270.0
247.92561	2779.9
279.21027	8731.4
281.22565	24595.9
305.22678	9820.8
306.5578	3940.0
306.6088	5522.1
306.64767	7179.7
306.67639	3401.4
323.23703	43143.0
341.24744	311615.4
359.25797	91392.2
374.16986	3042.0
377.26895	4781.6
412.30832	4066.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JG
PEPMASS=412.306141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02693H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JG
SCANS=2494
ADDUCT=[M+H]+
EXACTMASS=411.29884071835903
FORMULA=N/A
SPLASH=splash10-0006-0229000000-cb42416774ef531a39c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.68661	2835.8
76.69212	4544.7
76.69644	4954.8
77.01335	2502.1
81.07066	3111.3
93.00611	2374.8
93.07056	4179.6
95.0864	2900.8
100.09842	2341.0
105.07101	4177.3
106.62969	2613.5
107.08633	11367.4
119.08627	6869.8
121.04513	2410.0
121.10159	6984.3
133.10178	8394.3
135.11696	3875.7
145.10216	3620.8
147.11751	5701.8
149.13257	3514.3
157.10156	2600.8
159.11684	13686.2
161.13301	9006.6
171.11758	10967.9
173.13344	7127.2
175.14828	4671.5
181.12263	3522.8
183.98184	2762.2
185.1335	6903.4
193.12267	4146.4
199.14899	8639.1
205.24681	3026.0
207.13972	3213.9
213.12723	13198.1
213.16345	16902.2
215.14381	2818.9
221.78316	2343.3
231.13818	14796.4
233.15468	6929.6
245.15495	4332.9
247.16995	5977.0
259.17032	4084.3
279.21188	9834.2
281.22592	21684.7
288.3504	2461.1
295.24252	3061.8
305.19894	2515.7
305.22546	12751.7
306.71872	4724.3
306.76169	7839.2
306.79706	5350.0
323.23709	37046.4
341.24777	319251.2
359.25854	104630.4
377.27081	5480.6
412.30618	8836.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JH
PEPMASS=412.306325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0271; sirius atomic difference: ) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JH
SCANS=2495
ADDUCT=[M+H]+
EXACTMASS=411.29902528674
FORMULA=N/A
SPLASH=splash10-0006-0229000000-82ee69317fa64f801e2c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.05528	2612.8
76.06218	2373.7
76.06892	5504.0
76.07337	4705.6
81.07045	6334.0
83.84779	2951.7
86.18668	2248.1
93.07043	6126.5
95.08588	5769.6
105.07039	5125.7
107.08585	9657.9
119.0859	5763.0
121.10157	4562.3
133.10199	6014.1
135.11739	2884.1
145.10141	3855.5
147.11696	7094.8
159.11678	13084.5
161.13261	5721.0
169.10167	3648.7
171.1169	9628.0
173.13219	4847.1
185.13289	6296.5
186.06322	2801.3
187.14896	4109.0
193.12274	5106.1
197.1329	3988.3
199.1485	8231.7
207.14037	3075.4
213.12759	13455.3
213.16324	15282.9
227.14371	3766.1
227.18042	3585.4
231.13858	9271.1
233.15527	3469.7
245.15421	5383.0
247.16779	3502.0
259.16833	5297.9
274.51505	3011.0
279.21133	10047.0
281.19919	2860.6
281.2262	18814.0
299.19995	3234.7
304.255	4205.4
304.28958	7780.3
304.3187	5186.8
305.22708	13535.6
309.49332	2616.3
323.23663	36390.5
335.2612	2641.8
341.24744	285314.6
359.25778	85031.6
377.2677	6130.7
394.22488	2781.7
406.29993	3455.1
412.31036	3313.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JI
PEPMASS=412.305916
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0267; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JI
SCANS=2496
ADDUCT=[M+H]+
EXACTMASS=411.29861629
FORMULA=N/A
SPLASH=splash10-0006-0349200000-60241f0c170bda68244f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06943	34.0
83.08518	37.0
110.06906	51.0
111.12012	13.0
113.09532	37.0
118.088	18.0
123.11655	28.0
124.11096	32.0
133.10234	34.0
140.03456	24.0
141.07327	33.0
147.05641	30.0
147.11156	28.0
150.07442	38.0
159.11917	59.0
161.13062	26.0
165.12921	27.0
167.105	30.0
170.1093	21.0
171.11528	47.0
173.13377	19.0
175.07747	26.0
175.11531	83.0
175.14409	28.0
181.12025	26.0
185.12885	25.0
187.14403	17.0
187.53935	12.0
188.04941	22.0
191.11143	20.0
191.14784	23.0
193.12283	29.0
199.14748	42.0
200.16814	21.0
204.36446	48.0
207.14272	28.0
211.14699	52.0
213.13068	36.0
213.16057	105.0
215.14412	14.0
221.14832	25.0
223.14777	19.0
225.16385	17.0
228.10829	44.0
231.14037	53.0
232.14424	26.0
233.14938	36.0
235.1344	27.0
239.16777	44.0
241.15752	18.0
248.15845	24.0
249.15402	15.0
250.16737	16.0
253.11829	30.0
253.19049	23.0
257.22955	17.0
259.16895	15.0
268.26007	14.0
281.19601	30.0
281.22467	96.0
282.23389	52.0
285.18405	19.0
288.11615	26.0
297.67877	44.0
299.20621	14.0
305.22739	38.0
306.23389	12.0
323.23816	80.0
324.20587	20.0
325.22101	33.0
327.02896	31.0
328.2298	24.0
332.12064	18.0
333.19492	23.0
341.24738	793.0
342.24945	188.0
343.25491	18.0
350.12866	17.0
357.19766	16.0
358.24576	15.0
359.25702	391.0
359.31464	18.0
360.26395	85.0
361.2637	25.0
365.60309	22.0
367.72574	32.0
368.85239	16.0
369.18939	15.0
377.26981	193.0
378.25366	33.0
380.29221	24.0
392.23547	21.0
393.17316	21.0
393.30386	24.0
395.17978	24.0
395.27695	63.0
395.33359	20.0
403.67218	35.0
409.87592	20.0
411.14816	23.0
411.20941	18.0
411.29376	23.0
412.29776	163.0
413.26767	21.0
413.30432	88.0
413.34988	36.0
414.1488	27.0
414.26779	19.0
414.3053	21.0
415.24091	23.0
470.25116	21.0
571.26123	26.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JJ
PEPMASS=412.306061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0269; sirius atomic difference: -1C, 3H, 3N, -3O, 1S; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JJ
SCANS=2497
ADDUCT=[M+H]+
EXACTMASS=411.298760791016
FORMULA=N/A
SPLASH=splash10-0006-0119100000-ca93f0881e4cace71d74
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
80.1504	2345.1
81.07075	2771.7
91.92202	3534.6
109.10189	2963.9
119.08624	3256.1
133.10249	2557.4
134.22229	2403.7
145.1015	4057.8
147.11713	4320.5
148.00615	2429.9
153.26355	2381.1
159.11763	4600.3
171.11728	5954.6
173.13319	2695.6
199.14912	2718.4
213.12857	5384.1
213.16426	5813.7
231.13963	3009.6
259.16983	4784.4
281.22711	11195.7
304.66351	2747.3
305.22699	4325.6
323.23703	13822.4
341.20557	5094.6
341.24747	124941.2
359.25803	39450.6
366.5007	2418.8
377.26749	3212.1
383.05728	3867.1
412.24936	27061.7
412.29727	5049.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JK
PEPMASS=412.306546
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0273; sirius atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JK
SCANS=2498
ADDUCT=[M+H]+
EXACTMASS=411.299245510407
FORMULA=N/A
SPLASH=splash10-0006-0219000000-c42ff6c0c2dfe0342d14
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.39751	3307.4
76.40371	6123.5
76.40746	5255.3
76.41109	3904.4
81.07063	3997.6
93.07081	2473.4
95.56936	2807.8
105.07042	5917.1
107.08589	5680.7
119.08629	3818.4
121.10149	2928.0
133.10103	3847.7
135.11761	2950.3
136.00775	2540.7
145.1012	3759.3
147.11742	4519.0
159.11682	13344.3
161.13289	5560.9
171.117	10460.5
173.13251	3540.9
175.14919	2571.6
193.12215	3228.2
199.14793	3908.8
213.12767	10762.2
213.16397	11394.2
227.14424	2585.4
227.17984	2996.0
231.13824	8779.3
233.15265	6487.3
247.1694	3774.2
259.16922	2500.0
279.21185	6193.3
281.22626	15382.6
281.66403	3140.3
305.22681	10613.9
305.56296	3108.4
305.60797	9980.3
305.64166	5030.7
323.23657	27102.6
341.24747	221479.2
359.2178	3142.0
359.25806	67703.7
393.91653	2894.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JL
PEPMASS=412.306121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.02693H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JL
SCANS=2499
ADDUCT=[M+H]+
EXACTMASS=411.298820967786
FORMULA=N/A
SPLASH=splash10-0006-0219000000-37ab15e6922a02624a4f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.92403	3777.5
76.93054	2571.9
76.93706	3712.6
76.94214	4969.7
76.94604	4092.6
87.51622	2686.7
93.0704	4736.2
95.08629	2983.7
105.07032	5236.5
107.08598	6625.1
109.10155	3325.4
119.08633	3863.7
131.08591	4029.3
135.11716	3492.1
145.10121	3148.0
159.11707	9829.2
161.13234	4783.0
169.10155	4445.9
171.11711	9038.7
173.1328	5037.6
175.14856	3647.0
179.10674	2909.7
182.79228	2442.6
185.13292	5737.5
187.14917	2684.2
199.1485	6223.6
213.12785	9914.0
213.16391	10614.9
231.13799	7464.5
233.15411	4400.2
245.15483	5498.4
247.16963	4564.9
259.16934	3142.4
279.21152	5539.4
281.22638	13736.4
299.20062	3073.6
305.22729	7434.5
307.72067	5391.0
307.76358	8587.6
307.79568	4607.1
323.23746	26152.8
341.24786	228165.3
359.25845	72671.9
377.26898	6550.6
412.30557	8827.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JM
PEPMASS=412.306034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0268; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JM
SCANS=2500
ADDUCT=[M+H]+
EXACTMASS=411.29873378964
FORMULA=N/A
SPLASH=splash10-0006-0119000000-92ebf32e1d55818e2838
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.68504	2772.8
76.69232	2509.0
76.69775	3886.0
76.70295	4810.2
76.70667	3333.5
76.90668	2532.9
83.047	2781.8
93.07031	3698.7
104.6829	2657.2
105.0708	5766.2
124.75812	2583.9
131.08475	2320.9
147.11725	5027.1
159.11697	5001.1
161.13266	2766.3
163.63727	3125.4
171.11609	4918.2
185.13272	3755.1
199.14899	3726.7
213.12741	9929.4
213.16287	6263.2
215.1434	2654.5
231.13902	7694.2
233.1546	4035.5
281.22729	8553.5
305.22702	6109.3
306.73447	4521.4
306.78659	8039.2
306.82416	8303.0
323.23697	23311.6
341.24741	195076.9
359.25769	60626.9
359.30206	2684.6
375.09122	2319.0
377.26813	5121.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JN
PEPMASS=412.306189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.027; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JN
SCANS=2501
ADDUCT=[M+H]+
EXACTMASS=411.29888892213
FORMULA=N/A
SPLASH=splash10-0006-1219000000-583bad8b4dc4948ea25e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
58.12418	865.2
59.04968	1345.1
59.62916	819.8
59.8939	931.9
60.16446	983.0
63.1824	878.5
74.72153	1037.3
80.25436	1013.4
81.07014	1054.5
91.53301	925.4
91.89105	1546.0
95.08553	1323.2
97.20221	1149.8
99.43719	1032.3
103.07545	1155.1
105.07001	2513.5
107.08563	2447.3
111.98782	1076.4
119.08576	2018.3
121.10098	1237.4
122.46839	1032.7
123.80333	1048.5
133.10127	1513.4
133.95851	1006.7
142.91364	1251.6
145.10126	1570.8
147.11713	2209.9
159.11707	4042.4
161.13248	1816.9
171.11693	2218.6
191.08986	1236.3
193.85927	1152.3
203.62373	1119.3
211.14796	1804.8
213.12764	1729.9
213.16428	3003.1
224.78989	1069.5
230.37875	1124.1
231.13841	3717.5
273.18539	1243.1
279.21127	1930.2
281.22699	2910.8
305.22699	1734.4
323.23752	5220.9
341.22668	2139.4
341.24808	55544.0
341.26932	1350.3
342.25131	14847.8
343.25446	1775.5
359.25833	16074.1
360.26108	5574.9
377.2677	1358.6
413.26721	1701.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JO
PEPMASS=412.306651
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0275; sirius atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JO
SCANS=2502
ADDUCT=[M+H]+
EXACTMASS=411.299350699578
FORMULA=N/A
SPLASH=splash10-0006-0219000000-c055686ffb325155ba3c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.59326	2723.6
76.59959	2649.1
76.60423	5566.0
76.60815	3232.7
80.87294	2551.4
81.07063	2807.3
95.08607	5648.1
105.07045	6962.5
107.08598	7879.9
119.08591	5342.4
121.10169	3338.1
133.10161	4809.9
145.10168	3249.6
147.11694	6715.7
159.11722	11076.7
161.13263	9743.5
166.98123	2584.6
171.11681	14269.2
173.13249	4099.1
175.14902	3634.8
177.36079	2443.9
179.10681	4232.7
183.9935	2416.3
185.13277	6802.3
193.12338	3091.5
195.1165	4385.1
197.13248	5348.7
199.14835	7613.1
213.12766	15978.0
213.16365	16771.5
231.13814	11372.4
233.15422	5444.0
247.16992	8016.0
254.20364	5902.9
259.1702	5248.8
279.21057	6265.8
281.22623	21757.1
282.51471	2810.4
300.04279	3063.3
305.2265	12051.2
306.39224	7609.1
306.43076	8203.6
323.23746	40958.4
341.24792	300025.7
359.25809	95022.9
377.26898	6289.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JP
PEPMASS=412.306356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0272; sirius atomic difference: ) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JP
SCANS=2503
ADDUCT=[M+H]+
EXACTMASS=411.299055780674
FORMULA=N/A
SPLASH=splash10-0006-0129000000-7aff994e7e1ad4706103
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.07052	4291.7
95.08618	3164.2
98.30431	2825.0
105.07121	2196.6
107.08595	5726.6
119.08596	4399.0
121.48144	2479.0
133.10159	5770.4
147.11703	6988.7
157.1019	2882.6
159.11693	13441.5
161.13286	7911.6
171.1172	10148.8
173.13225	6228.2
175.14862	2872.9
185.13281	5189.6
187.14749	3197.8
193.12302	2455.5
199.14883	6906.5
213.12842	16074.7
213.16316	11868.7
215.14417	2595.3
225.16389	2852.5
227.18079	3965.6
231.13776	12168.1
233.15303	4999.8
245.15417	4668.3
247.1694	4930.6
262.65634	2643.2
266.36499	3077.2
279.20978	5880.2
281.22656	21039.4
305.22623	10195.2
310.03003	3778.4
310.0607	4047.9
323.23746	33049.8
341.24774	277324.0
342.87463	3324.8
359.25809	86660.0
364.96265	2538.4
377.26941	5669.4
412.24661	7503.2
412.30389	5268.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JQ
PEPMASS=412.306528
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0273; sirius atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JQ
SCANS=2504
ADDUCT=[M+H]+
EXACTMASS=411.2992282564
FORMULA=N/A
SPLASH=splash10-0006-4938100000-0561ea66f1f6f84c4762
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.62666	861.8
58.06563	976.1
59.04969	9345.6
59.051	1358.2
65.19632	868.8
65.63466	1066.1
65.68259	877.9
66.23154	896.1
67.05465	3328.2
68.55568	971.6
69.07024	2171.9
69.97513	1051.5
70.06554	6000.8
79.05456	2032.6
81.07021	5668.8
83.08587	1885.4
84.08117	1362.0
86.09684	1218.3
88.07585	1496.3
91.05441	1671.0
93.07013	3834.3
95.08572	4681.2
97.10149	1229.6
100.36956	1075.7
105.07013	2660.1
107.08577	2784.9
109.10143	5545.2
111.0809	1296.2
111.17839	1001.5
112.52804	1046.6
115.53204	1180.3
116.07065	1360.0
117.41239	997.1
118.08638	1373.4
119.08591	2854.1
121.10147	3309.1
123.08043	1255.2
123.11686	3200.6
123.51198	1050.4
125.09625	3803.7
126.02221	2538.0
127.11208	1077.0
127.27214	928.5
130.08606	1417.1
131.07048	10771.9
131.08565	1991.6
133.10136	3071.6
135.1171	1661.1
135.53992	1047.7
137.09679	1349.4
145.10147	2082.5
147.11711	2967.5
149.09647	1246.6
151.07573	6657.0
151.11209	2339.7
152.10724	1296.0
159.11729	4532.8
161.1328	2125.9
163.14818	1144.1
171.11707	2897.4
173.13269	2185.2
175.14816	1670.9
175.69542	1028.7
185.13272	2116.2
187.14862	1522.7
189.1124	2363.0
190.11499	1253.3
191.10666	1570.0
193.56323	1095.6
196.68852	1291.2
199.14812	1250.2
203.14319	1200.3
213.12807	1578.6
213.16458	3928.5
227.17969	1317.1
231.13908	1941.9
233.15448	1283.1
233.82198	1056.1
234.15846	1140.5
235.14496	1096.5
247.16994	1670.8
261.18533	1358.4
271.2056	1275.0
277.21658	6673.4
278.22031	1366.3
279.23199	3096.9
280.23438	1470.4
281.22699	3832.4
287.17651	1711.4
295.22745	3189.4
305.22729	2302.7
323.23843	5608.8
324.24066	1153.6
341.24826	43079.8
342.25186	13600.2
359.25806	17007.2
360.26239	4645.6
395.29236	5471.4
395.32825	1911.9
412.24017	3521.5
413.23007	10690.0
413.25287	4323.5
413.30453	1853.9
423.71021	1307.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JR
PEPMASS=412.306419
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0272; sirius atomic difference: -6C, 3H, 5N, 1O; buddy atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JR
SCANS=2505
ADDUCT=[M+H]+
EXACTMASS=411.29911890542303
FORMULA=N/A
SPLASH=splash10-0006-1219000000-a93a900537f53177f607
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.09462	2698.4
50.96508	2592.3
52.12302	2883.8
59.08499	2892.8
91.10626	3533.8
92.58759	10568.8
98.79829	3457.2
110.36871	3475.4
114.43891	3452.5
118.08655	4376.2
123.04192	15365.9
137.05762	6278.5
144.69724	3417.9
149.93431	3212.1
159.11679	4622.4
173.13181	4135.2
199.97864	3929.0
209.07892	9385.4
212.47479	4366.9
213.16461	5973.8
221.15385	3668.2
223.09401	7190.6
241.19193	3752.3
281.22623	5513.0
305.22806	4190.3
323.23593	10611.4
324.24026	5774.3
341.24722	100904.3
342.25052	30203.8
359.25824	46494.2
360.26157	10049.5
412.31812	11421.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JS
PEPMASS=412.306489
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0273; sirius atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JS
SCANS=2506
ADDUCT=[M+H]+
EXACTMASS=411.29918941185
FORMULA=N/A
SPLASH=splash10-0006-0119000000-355090d250547039ba36
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.44487	2067.5
81.07021	3441.6
95.08554	4078.1
98.11784	2335.5
99.84969	2302.2
105.07008	3885.0
114.54047	2387.9
118.47875	2465.0
133.10103	3468.8
145.10156	5112.4
159.11665	6185.1
161.13324	5334.7
171.11719	8370.2
173.13274	4971.6
175.14925	3033.4
178.13596	2467.0
185.1337	2724.0
187.14731	3170.3
197.132	4456.2
199.14853	6472.9
213.12747	8023.7
213.16434	11299.1
231.13916	6775.5
233.15509	3152.4
245.1524	3460.4
246.86562	2647.8
247.17032	5658.7
259.16937	3165.5
279.21057	5025.4
281.22794	15103.2
284.45914	2599.5
305.22534	7926.6
313.2442	2560.7
323.23788	22650.4
341.24796	221129.3
359.25867	72788.4
377.26938	5346.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JT
PEPMASS=412.306702
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0275; sirius atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JT
SCANS=2507
ADDUCT=[M+H]+
EXACTMASS=411.299401660156
FORMULA=N/A
SPLASH=splash10-052b-3932000000-bd6292561e86f9dfdbb5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01846	1860.6
55.05483	7340.4
55.05592	1172.7
57.03408	1674.6
57.07051	1438.9
57.47593	911.0
59.04967	2803.9
60.67696	1001.3
67.05292	2216.4
67.05466	21716.9
68.05808	1696.6
69.03397	1573.9
69.07029	9414.2
70.06551	5692.0
71.04956	3284.3
71.08593	4085.8
71.12823	979.5
72.08117	2813.0
73.0537	1041.4
77.22316	1315.8
79.05457	11441.0
81.03357	1665.8
81.07017	37309.1
82.07346	2587.8
83.04933	3202.1
83.08585	10622.9
84.08093	1292.3
85.06502	6892.6
85.10137	1984.7
86.06021	1361.9
86.09668	4399.3
89.05985	2049.7
91.05438	8308.6
93.07004	20177.7
94.07327	1404.8
94.76836	1114.9
95.04935	2836.2
95.08571	28499.2
96.08904	2858.7
97.06506	6255.5
97.10147	7920.1
97.104	1230.0
97.84397	1158.2
99.04445	1296.3
99.08075	6392.0
101.05992	2086.0
105.07011	10476.0
107.04926	2678.8
107.08574	20343.8
108.089	2387.5
109.06507	2780.9
109.10138	25920.7
111.08062	7623.3
111.11702	2242.0
113.05989	1563.2
113.09615	3744.3
115.07547	1142.2
115.45244	1215.0
116.07082	7128.4
117.07019	6183.3
117.07373	1185.7
119.08571	13663.6
120.08093	1285.0
120.0894	1206.5
121.06547	1230.3
121.10141	19724.7
121.26292	1035.6
122.10459	2519.1
123.08069	5180.8
123.11686	8198.4
125.06033	1294.9
125.09641	9869.7
126.02219	5317.6
129.05479	1382.3
129.07011	1962.9
130.06531	1392.1
131.04947	1458.3
131.07031	2083.6
131.08571	7322.4
133.08633	2043.0
133.10135	22946.3
134.10481	3000.6
134.16066	1115.1
135.08067	3583.8
135.117	16870.7
136.12064	2155.3
137.0598	1470.7
137.0963	6166.5
137.13281	2964.7
138.13705	1267.0
139.07541	1936.1
139.112	7121.9
140.11528	1497.2
141.09122	2164.4
141.13914	1867.0
143.08569	5226.7
145.10143	8713.9
147.08058	1590.7
147.11705	17390.2
148.00432	2339.5
148.1205	2930.3
149.09628	5479.7
149.13281	23876.1
150.13614	2707.3
151.07552	4885.8
151.11185	8488.6
152.1154	1679.4
153.09123	1775.1
155.10696	23986.0
156.11018	2792.1
157.10153	5947.4
159.11714	17770.1
160.12036	1762.5
161.09648	2126.1
161.1326	14513.9
162.13568	1858.4
163.11182	3977.9
163.14836	2071.8
165.09131	2165.5
165.12758	7572.8
167.1069	3180.8
169.10153	3388.8
169.1226	1493.4
171.10178	2888.3
171.11703	8403.7
173.09697	1833.4
173.11752	23850.5
173.13297	7836.5
174.05533	1357.2
174.12119	1485.0
175.11217	4358.4
175.1487	7751.6
177.05487	3208.8
177.12764	6971.1
178.08667	2259.1
179.14333	2978.2
181.12259	4287.1
182.11784	2500.8
185.13249	6247.9
187.11169	1892.8
187.13329	2330.3
187.14848	4257.7
189.09166	2433.5
189.11234	2305.6
189.12767	3147.0
189.16406	2695.2
191.1067	4852.1
191.14348	2028.5
193.12245	4513.0
195.11769	1737.2
195.13826	35253.1
195.21599	1364.6
196.14134	5032.1
197.13272	3689.7
199.11095	1218.5
199.14819	3780.0
201.16425	3490.4
203.1427	1856.2
203.17973	1751.2
207.13869	2507.8
209.11772	1594.4
209.13289	1791.3
209.15353	1957.0
211.14842	3336.4
213.12798	1246.7
213.14888	7464.2
213.16408	3943.7
215.1427	2865.8
215.17961	1457.8
217.12291	1345.3
218.1624	1417.8
221.15392	5207.0
222.15833	1565.4
223.14848	1576.4
223.16908	1322.5
225.16406	3222.7
227.14325	2683.1
231.13889	2162.9
231.17491	1776.6
231.21089	5447.4
233.15355	5924.7
235.1467	1495.8
235.16977	2113.4
239.18008	2461.9
241.19591	5866.5
243.17494	2526.0
245.15414	3051.3
247.16974	2000.3
249.22182	4078.1
251.18015	5038.1
253.1954	5499.7
255.21051	3016.1
259.20596	5214.2
260.02307	1226.1
263.18091	1504.5
263.2009	1814.5
263.68768	1254.2
269.1911	5771.2
271.20636	6312.3
277.21674	46052.3
278.22006	11467.7
279.21036	3869.3
279.23276	11313.4
280.2352	1898.3
281.22659	3190.5
285.18631	1367.0
287.20059	4384.3
288.12332	2886.3
289.17996	1435.9
295.22748	31568.8
295.24252	2696.0
296.23083	8075.0
305.22546	1971.9
313.18491	1410.8
313.25259	1890.0
323.23758	13007.3
324.24048	1811.7
333.20392	1530.8
339.23196	2935.9
341.17828	2651.8
341.24814	41556.4
342.25186	11875.3
359.18915	18142.6
359.25824	29384.2
360.19302	2449.0
360.26175	7055.0
375.18185	1413.9
377.19922	6286.4
377.26904	1818.5
395.29523	7196.0
411.23596	3749.0
412.21484	3365.2
412.24039	1465.0
413.25073	1959.8
413.30624	6180.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JU
PEPMASS=412.307358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0282; sirius atomic difference: -8C, 1F, 9N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JU
SCANS=2508
ADDUCT=[M+H]+
EXACTMASS=411.300057641616
FORMULA=N/A
SPLASH=splash10-0006-0229100000-741286c0c14d5d174022
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.04437	1974.0
54.08313	1974.4
67.05494	2578.5
67.87018	2202.7
86.45248	2359.4
93.07025	4053.8
105.92966	2459.1
107.08575	4881.9
107.78821	2521.8
119.08607	4392.8
121.10172	3540.2
123.04224	6683.5
131.08629	3726.7
133.10118	2566.2
134.31198	2539.9
147.11717	3303.7
159.11739	4497.3
161.13292	5203.0
171.11809	6632.9
173.13287	2931.8
175.1498	2972.2
185.13376	3387.8
193.12224	3948.5
209.07983	5052.7
213.1284	7961.2
213.16426	8376.3
223.09485	5907.2
231.13887	5253.6
247.17059	3023.6
253.19685	4346.3
257.15884	2879.2
259.17212	3250.5
276.28012	3029.9
281.22739	8849.7
305.22763	3478.1
323.23804	12723.0
324.24161	5542.5
341.24884	116176.0
342.25253	37930.4
343.25638	3957.6
359.25916	39732.3
360.26263	7559.5
412.26941	20817.9
412.32184	4938.5
413.27124	21450.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JV
PEPMASS=412.306888
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0277; sirius atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JV
SCANS=2509
ADDUCT=[M+H]+
EXACTMASS=411.299588474064
FORMULA=N/A
SPLASH=splash10-0006-0119000000-9c08360487a24c1e4198
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.39507	41158.1
59.4375	41891.9
65.97758	44881.0
67.81147	48544.1
118.81189	56227.5
159.11725	101305.1
171.11763	66227.3
173.13318	59226.3
178.43111	65675.0
185.13303	60178.1
199.14799	69275.2
213.16513	123642.5
220.19426	56494.5
237.04152	57141.7
250.22343	70588.0
250.71019	57614.2
281.22653	92236.2
305.22662	68334.6
323.24017	151402.1
341.24863	1391305.5
342.25165	503105.0
359.25995	348596.7
360.26352	170617.4
364.45169	74716.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JW
PEPMASS=412.306976
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0278; sirius atomic difference: 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JW
SCANS=2510
ADDUCT=[M+H]+
EXACTMASS=411.299675748456
FORMULA=N/A
SPLASH=splash10-052f-2729000000-c0ffd137bad8644f7fdf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.14226	660.0
58.45642	635.1
66.82386	654.5
67.05466	748.3
68.17355	680.5
76.52512	702.2
76.72155	654.5
79.05441	732.6
80.80478	622.3
81.07009	4936.1
83.04931	741.7
83.0858	1206.9
84.39125	638.9
84.53825	741.4
85.46889	640.2
89.05986	967.4
89.67406	651.1
89.8245	646.4
91.05454	782.7
93.07009	4416.9
95.08575	5709.0
97.84351	644.1
103.03895	747.0
104.10731	815.2
105.07012	3042.5
107.08588	3245.3
109.10139	3218.3
110.38847	672.6
111.08051	688.0
117.07028	789.8
119.08606	2801.0
120.79205	740.6
121.10168	1360.0
123.08082	748.4
123.11733	806.1
130.66193	750.1
131.08626	1757.5
131.40321	689.0
133.10161	5982.1
135.11737	2951.5
137.0963	731.3
137.2001	783.6
141.12859	699.8
143.08601	836.3
145.10158	3485.7
147.11713	3085.4
149.09653	1118.8
149.13281	3275.3
155.08609	775.4
157.10143	4079.5
159.08087	1129.7
159.11703	6461.5
161.13292	4432.4
171.11725	3611.5
173.13275	3615.1
174.98399	799.3
175.14873	859.2
179.10712	808.3
181.12328	1019.6
185.13289	2846.8
187.14868	817.7
193.12267	920.2
197.13309	1165.3
199.14896	3119.6
201.16487	1497.8
209.83762	833.8
211.14862	1556.7
213.1282	1389.3
213.16435	3366.4
225.16336	1079.0
227.17972	3024.9
233.15456	1247.8
236.65201	764.4
239.17984	899.2
241.1602	901.8
243.17427	1193.1
245.00583	795.8
245.15378	1091.9
247.16951	999.4
253.19586	1539.7
254.20174	890.9
269.19101	1270.8
271.20642	1615.9
271.47339	861.9
279.21204	896.4
281.22693	1492.0
287.20105	1159.0
305.22565	990.7
313.2178	828.6
323.23672	5680.4
337.25259	1165.4
341.24786	35068.6
342.25174	9826.8
353.17123	1333.8
355.26385	3365.6
359.25833	17017.6
360.26175	4197.4
371.18286	4021.9
373.19882	8674.8
373.27423	1359.9
395.29437	5194.1
412.24515	908.8
413.30621	4519.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JX
PEPMASS=412.307455
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 17.0283; sirius atomic difference: ) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JX
SCANS=2511
ADDUCT=[M+H]+
EXACTMASS=411.300155113488
FORMULA=N/A
SPLASH=splash10-0006-0119000000-b0adafef8e05ce618f75
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.30855	2394.3
78.06098	2589.8
79.05527	2538.5
81.07058	2569.4
88.29546	2473.7
91.05466	2534.8
93.07034	3629.7
107.08631	3935.5
109.03699	2413.0
119.08619	5228.6
121.10158	3310.8
133.10132	4936.4
147.11638	3022.7
157.10144	2925.3
159.11682	6006.7
161.13269	4522.5
169.10139	2942.8
171.1171	7938.7
185.13266	5469.5
197.1313	2669.3
199.14786	7838.9
213.12758	11519.1
213.16435	10814.5
215.14262	3196.0
227.60498	2585.2
231.13824	9348.7
233.15428	5585.4
254.20198	2412.1
279.2113	7029.7
281.1922	2650.3
281.22641	18077.0
305.22543	9762.2
309.27649	3387.5
323.2373	27045.2
341.24799	232909.1
341.30823	4029.1
359.2587	71441.3
377.26788	5089.7
412.25012	6889.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JY
PEPMASS=413.288964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 18.0098; sirius atomic difference: 2H, 1O; buddy atomic difference: 2H, 1O); spectral match to CCMSLIB00000847192, NCGC00380316-01!(2Z)-2-[(E)-11-hydroxy-6-(hydroxymethyl)-2,4,8,10-tetramethyldodec-2-enylidene]-4-methylpentanedioic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JY
SCANS=2512
ADDUCT=[M+H]+
EXACTMASS=412.2816642471301
FORMULA=N/A
SPLASH=splash10-0a4i-2922000000-60811290b809110ecebf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.0658	7606.3
71.04973	10926.7
71.08625	10285.5
72.0814	16579.9
73.06557	3146.1
74.09694	3528.0
79.05029	3156.2
79.05479	42108.5
81.03398	3139.9
81.07045	203247.7
82.28592	1988.5
83.04957	18339.5
83.08605	61211.6
84.0813	3092.0
85.02888	3073.5
85.06534	37805.1
85.10167	3930.8
85.69407	1875.2
86.09708	20023.8
88.03983	21225.1
89.42215	1986.7
91.05465	44409.6
93.07035	121390.1
95.01353	2257.9
95.0498	19012.4
95.08598	198631.7
96.04478	2180.5
97.06519	56049.2
97.10159	40184.3
98.06082	1966.6
99.0445	25474.4
99.08096	11494.4
101.02383	2535.9
101.06009	23642.1
103.05453	2450.0
105.07024	88953.8
107.04937	10997.9
107.08587	163668.5
109.06507	59319.2
109.10149	126776.2
111.04422	4145.5
111.08073	78529.7
111.1171	17287.6
113.06023	9404.8
113.09676	4652.0
114.05557	1926.4
115.05431	5551.2
115.07551	5214.0
116.07076	4482.2
117.06983	14426.3
119.05009	3044.4
119.08572	98183.6
120.08111	3493.8
121.02885	2166.5
121.06497	71071.9
121.10136	134119.8
123.08063	48036.8
123.11699	78488.2
125.05996	41337.5
125.09631	36967.5
125.13239	9618.9
126.05515	4993.0
127.07546	60498.1
127.11191	8934.7
128.06262	3017.3
129.05431	4123.6
129.07013	7596.3
129.09102	2001.1
130.06517	6921.2
131.08546	30665.0
133.065	9235.1
133.10124	86743.2
135.08046	79571.1
135.11682	90365.5
137.05997	5791.4
137.09615	26190.6
137.13243	35279.8
139.07527	57108.0
139.11147	21152.8
141.06973	3127.3
141.09097	7278.6
141.12817	2458.4
142.07756	4016.1
143.08545	22043.2
144.04462	4967.8
144.09315	3797.4
145.06508	2394.0
145.10118	83277.1
147.08066	16041.5
147.11679	66480.9
149.0602	3858.9
149.09619	43560.7
149.13239	49060.3
151.07562	6826.3
151.11179	34137.9
151.14793	15217.2
153.05411	2552.8
153.0909	27644.2
153.12703	12209.3
155.07204	3028.1
155.08563	9569.4
155.10657	6046.0
156.09367	6102.1
157.08589	8599.0
157.10109	32785.4
158.09669	2501.6
158.10831	2694.4
159.08067	12782.2
159.11678	96649.9
161.09607	40623.1
161.13243	60867.2
163.07538	7370.1
163.11183	41347.8
163.14775	19968.1
165.09088	8722.1
165.12752	25939.6
165.1637	5700.1
167.07126	4915.3
167.08467	2305.8
167.10649	43491.0
167.14288	4177.6
168.08061	7567.9
169.0873	2147.2
169.10112	10746.3
171.07944	4113.5
171.10254	1939.0
171.11655	35130.2
173.09595	11180.4
173.13255	41677.0
174.13799	1945.4
175.075	2524.1
175.11179	31678.5
175.14799	25328.5
177.09079	6956.0
177.12744	46238.2
177.16312	13100.4
179.08568	2764.6
179.10628	9414.5
179.1431	12451.4
179.17928	9578.7
181.10344	3426.6
181.12219	57202.3
181.13802	3546.0
181.15787	3282.6
182.09547	4052.2
182.11017	3028.2
183.10197	4359.2
183.11688	16390.6
183.13651	3307.7
185.07069	2403.5
185.13223	22548.7
186.09012	4421.8
187.07181	14477.4
187.11194	8713.7
187.14801	21102.6
189.12727	17711.9
189.1635	17209.8
191.10661	5375.8
191.1432	16157.0
191.17961	11170.8
193.12201	14679.4
193.15852	7949.2
193.19543	5217.9
195.11783	6101.5
195.13788	41822.5
195.17438	3215.3
197.13335	13521.2
199.11198	7291.3
199.14796	26377.9
201.12679	9275.9
201.16365	23063.0
203.10735	5108.6
203.14261	12076.0
203.17929	13819.7
205.12283	6281.7
205.15906	7709.1
205.19514	5350.4
207.11813	4163.8
207.13791	6967.1
207.17482	3526.1
209.1321	7557.4
209.15353	14030.4
209.18932	6440.8
210.0912	3861.5
211.1129	3603.6
211.14563	30760.3
213.12738	8464.2
213.16391	18920.6
214.0134	7134.2
214.08694	5618.8
214.13664	2958.5
215.14394	11554.1
215.17906	21455.8
217.12204	3425.6
217.15887	9799.4
217.19412	6953.6
219.13805	4902.2
219.17455	8680.0
221.13329	3415.3
221.15398	3569.5
221.19029	7330.8
223.14832	5381.5
223.16956	7175.7
225.12677	2544.3
225.16429	12357.4
227.14296	9154.9
227.17892	15793.3
228.10162	3193.7
229.15862	9058.3
229.19507	5148.0
231.13765	6061.1
231.17418	6575.2
231.21039	4393.5
232.02371	37384.8
233.15366	6673.1
233.19037	6714.8
235.1692	8055.1
237.16481	3079.8
237.18617	7247.5
238.17068	2317.9
239.14021	11086.0
239.17964	4516.1
241.15865	8036.2
241.19501	4980.1
243.17415	7291.7
243.21033	2697.7
245.15222	4878.5
245.1904	4181.1
247.16924	5667.2
247.24188	8985.4
249.14818	6050.8
249.18518	4436.0
249.22211	2470.4
251.20016	10169.5
252.23199	8679.3
253.15721	4324.4
254.13022	2703.0
255.17397	5472.8
257.19028	3109.8
259.1687	4529.3
261.18585	5510.8
263.17691	2917.3
263.20163	3003.4
265.16696	2832.4
265.25217	64121.7
267.17377	4928.6
267.20969	2470.2
268.2269	9397.7
270.12314	6670.4
271.24243	18307.7
273.18466	5341.0
275.20023	3994.4
281.22574	7036.7
282.12485	3732.6
285.1842	4087.6
289.25284	22678.7
297.25845	3513.8
299.1033	6726.3
299.2009	3706.7
299.23413	14039.8
300.05054	3060.1
305.22601	6022.0
307.263	142158.0
309.21796	2434.2
310.21384	3043.4
313.21954	2592.9
313.25238	5631.1
315.26785	10371.0
317.24725	76847.7
317.65552	2309.6
323.23651	24044.0
327.23322	2742.1
331.26263	28589.2
333.27805	17063.3
335.22058	4126.9
335.25748	36431.6
341.21426	3836.1
341.24741	93627.2
345.10672	16778.9
349.27521	9204.5
351.28955	47185.9
352.24783	2928.0
353.26862	77443.2
359.25787	220568.9
377.23209	8796.3
377.26877	148767.6
381.23911	3211.4
395.2269	3365.4
395.28638	26207.2
413.17661	4332.1
413.22177	14279.5
413.27109	13703.7
413.30594	9234.7
413.34915	3731.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003JZ
PEPMASS=413.308694
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 18.0295; sirius atomic difference: 4C, 2H, -2O; buddy atomic difference: 4C, 2H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003JZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003JZ
SCANS=2513
ADDUCT=[M+H]+
EXACTMASS=412.3013943760621
FORMULA=N/A
SPLASH=splash10-0006-0439000000-fe47b38383af8de20f0b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.38825	1410.6
55.05475	6824.1
56.91381	1254.2
57.07038	1838.5
57.13678	1419.2
59.04964	2202.3
59.30574	1346.6
61.02884	2389.8
62.24226	1282.9
67.05457	19402.2
69.07018	8977.3
70.06545	9061.8
71.04932	2456.0
71.08595	2466.6
72.08118	2297.5
74.40874	1548.4
74.59783	1356.6
78.84818	1420.7
79.05441	15087.2
81.07005	54505.8
82.07336	6183.4
83.04942	3275.7
83.08562	18863.1
83.30634	1721.0
84.08096	4996.3
84.08904	2261.9
85.0649	6448.1
85.18607	2529.2
85.30979	2096.0
85.31219	2703.7
85.43511	2721.1
85.43721	2524.5
86.06008	2105.5
86.09647	4314.7
87.38889	2582.2
88.96018	1645.0
89.05963	2667.4
91.0542	13630.3
91.17889	1575.2
91.89233	2485.0
93.06988	47686.0
93.1954	1500.8
94.07326	5177.4
95.0491	4860.3
95.08551	51332.4
96.08882	4848.9
97.06484	6948.6
97.10121	3872.2
99.08039	4030.9
99.2674	1526.1
101.05981	1995.1
105.06987	60925.6
106.07324	7542.8
107.04924	2188.8
107.08549	86905.8
108.08884	11253.4
109.06483	3295.0
109.10116	38817.0
110.1045	4402.2
111.08044	6559.9
111.11695	2409.6
111.48536	1430.0
113.05969	4407.0
117.06971	11547.8
119.08553	63396.7
119.08978	3229.6
120.08875	7799.4
121.06464	3824.2
121.10111	53087.1
122.10451	8737.7
123.08035	7127.5
123.11678	21337.9
124.12006	2857.2
125.05965	2367.8
125.09628	5441.7
126.09082	1534.7
127.0751	4003.3
129.05428	1656.9
129.06956	3519.7
129.09085	2424.5
130.85606	1721.6
131.08548	30842.2
132.08885	6583.5
133.10114	63910.7
134.10442	9561.8
134.33986	1779.0
135.0804	15702.4
135.1118	2566.6
135.11674	43519.4
136.08408	1983.8
136.12013	6996.9
137.09599	5458.2
137.13243	2485.1
137.4223	1502.1
139.07533	5627.8
141.09113	2068.3
143.08551	17254.0
144.08864	3514.9
145.0966	1242.6
145.10112	61542.9
145.10692	3196.8
146.10463	10561.0
147.08046	4031.2
147.11075	2249.2
147.11678	78202.9
148.12025	15764.0
149.09607	7081.7
149.13245	22506.9
150.13582	3997.7
151.07558	1945.4
151.11171	6782.8
152.30432	1634.9
153.09099	15540.5
154.09436	3025.6
155.08568	2311.6
155.30438	1630.5
156.09323	2076.8
157.10126	26409.1
158.10455	6816.8
159.10983	2578.2
159.11685	135223.0
159.12364	4018.5
160.12022	32036.1
161.09599	8004.0
161.13248	79145.9
162.13574	19949.1
163.1114	7523.5
163.14828	10533.8
164.15155	2065.5
165.09109	3694.0
165.12749	9423.7
167.10678	14888.8
168.10977	2578.5
168.60191	1567.5
169.10112	23568.2
170.10477	4292.0
171.10907	3231.1
171.11679	117467.3
171.12436	3303.0
172.12013	22825.3
173.09595	3527.9
173.13249	52439.7
174.09973	1771.8
174.13586	12927.7
175.11176	6690.8
175.14111	1135.2
175.14813	31749.4
176.15192	7428.1
177.09108	1916.1
177.12733	7273.5
177.16353	5148.1
179.10666	28496.2
179.14296	2799.5
180.10251	1577.1
180.11005	5224.2
181.10124	2377.6
181.12219	11903.9
182.12584	3055.9
183.11682	10623.8
184.12039	2726.9
185.09625	1919.9
185.12398	2301.3
185.1324	62256.7
186.13551	13672.5
187.1113	2337.2
187.13972	3477.8
187.14798	37095.3
188.14412	2151.3
188.15097	9927.7
189.12746	4904.7
189.16376	16491.3
190.16721	2796.3
191.10663	11571.1
191.14279	5024.2
192.14598	1582.6
193.1223	34221.5
193.15826	2271.9
194.12538	11387.8
195.11681	15156.6
195.13771	9330.2
196.12071	3100.0
197.13239	33160.4
197.14168	1688.5
198.13551	11607.7
199.11118	1754.7
199.13875	3731.2
199.14806	72110.9
199.7912	1956.6
200.15129	16286.3
201.12717	6608.7
201.15533	1967.5
201.16373	16159.0
202.16696	5970.4
203.14336	3314.8
205.12227	3469.2
205.15919	1895.4
207.13808	12076.2
208.14113	3058.9
209.13246	7669.7
209.15358	12659.7
210.13632	2319.7
210.15701	2865.4
211.14813	15898.8
212.15131	4382.0
213.1167	1701.5
213.12737	97484.4
213.13789	2630.2
213.16373	124532.0
214.13066	29072.8
214.16707	41939.4
215.14339	20001.7
215.17018	3344.0
215.17981	8832.6
216.14658	5958.4
216.18295	3724.2
217.12306	1962.8
217.15906	3700.1
218.16251	1871.3
219.13779	9457.6
219.17406	2177.3
220.14143	1872.5
221.12962	2298.9
221.15396	10559.2
222.15747	2175.1
223.14789	9762.7
224.15181	4422.5
225.16409	8313.1
225.17404	1613.4
227.14297	19378.3
227.17932	23639.2
228.14671	5916.3
228.1828	6099.5
229.15868	15539.0
230.16266	4445.7
231.13797	81280.8
231.1497	3241.7
231.17403	5586.5
232.14133	19432.0
233.14488	2369.4
233.15372	51411.8
234.15675	13347.6
235.14864	4467.3
235.16934	3401.6
236.15279	1868.2
237.16412	5270.5
238.16702	2250.3
239.17966	10598.8
241.15898	18433.9
241.19481	12477.5
242.16206	7955.4
242.19843	2562.1
243.17448	2237.1
245.15366	36619.4
246.15686	12685.6
247.15758	3288.3
247.16933	46308.0
248.17255	13614.6
249.16335	6362.6
249.18518	3230.6
250.16701	3912.2
251.17938	4355.8
253.15898	3225.9
253.19531	11912.3
254.20271	14613.1
255.17465	3331.3
255.20799	8996.1
256.21408	2988.6
259.1694	25327.3
260.17245	11040.8
261.18497	4118.2
263.17947	5514.8
264.18271	3629.5
265.19556	3481.5
267.17438	6672.8
268.17856	4364.9
269.18982	3840.2
270.1933	2482.5
271.16986	3436.2
271.20557	4681.7
273.18448	6999.2
274.18774	3306.4
275.20071	2822.4
277.19489	2475.4
277.21631	2482.0
279.21072	56411.6
280.21399	24966.9
280.2312	1869.4
280.23447	1709.4
281.19043	5683.7
281.22656	115159.3
282.19452	2143.0
282.22974	47090.0
283.23279	5497.9
284.23709	2027.4
285.185	13319.9
286.18829	5691.3
287.20041	5373.8
295.20569	2611.8
295.24213	13142.0
296.24518	3965.7
299.20023	14037.0
300.12659	7788.5
300.20404	6870.3
305.22614	66930.4
306.22952	37289.6
307.23346	2515.8
322.22449	2091.2
323.21649	2408.7
323.23697	173461.6
324.2402	93186.7
324.26837	2406.3
325.24301	12175.4
325.48917	2444.1
341.19177	3674.0
341.20496	8292.2
341.21399	8913.2
341.24753	1511724.0
341.29077	8808.7
342.20779	5832.1
342.21753	2873.5
342.25092	744052.0
342.29395	4747.9
343.22415	2223.4
343.25406	112510.3
344.25659	5067.1
358.24417	2066.2
359.25821	496829.3
359.30356	2404.5
360.26157	244716.0
361.26447	32321.1
362.26642	2382.7
377.23303	2122.2
377.26804	24044.4
378.27136	13198.2
379.27542	2460.6
395.29361	5596.4
396.29868	2563.7
397.30753	2279.8
412.30447	6266.2
413.26724	9879.2
413.3074	8459.5
414.23187	2026.2
414.2699	2773.3
415.24612	17407.8
415.31979	3059.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003K0
PEPMASS=413.304559
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 18.0254; sirius atomic difference: 4C, 2H, -2O; buddy atomic difference: 4C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003K0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003K0
SCANS=2514
ADDUCT=[M+H]+
EXACTMASS=412.297259346053
FORMULA=N/A
SPLASH=splash10-08fs-2955300000-1d27f51f27e2823041ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.18322	1360.5
50.27734	1726.5
50.87134	1462.5
51.6121	1418.6
55.05491	4832.9
56.25114	1719.2
67.05489	9283.0
68.22984	1786.6
69.07043	8194.6
75.0447	2495.6
79.05466	3242.1
81.07047	19309.0
83.04978	2323.0
83.08588	5102.1
84.08088	2564.3
85.0653	1840.9
85.37666	1656.1
86.82044	1691.7
91.05479	2948.7
93.07008	6767.0
95.0858	11440.7
96.90215	1745.3
97.10168	2114.2
101.06014	2193.9
105.07021	9881.7
107.04957	4820.7
107.08576	13557.4
109.10137	32483.1
119.08549	7800.6
121.06509	2121.9
121.10123	7424.1
122.09626	6803.3
123.08069	3338.6
123.11649	3315.1
125.09608	2755.1
126.09131	2756.0
127.1116	3076.7
129.06931	2804.1
129.22466	1739.9
131.08553	9456.4
133.06531	4082.0
133.10088	7629.6
135.07996	2576.0
135.11673	3371.5
137.09598	2978.8
141.06779	1830.8
141.09071	3802.2
143.08549	7782.5
145.1012	16367.5
145.12218	2004.5
147.11644	7043.0
149.13194	3889.9
155.08504	5847.3
157.06496	2117.8
157.10094	19890.7
159.11641	14742.5
161.13287	3753.7
163.11049	2166.9
164.1068	3666.6
165.12761	2031.7
169.10066	10132.8
171.11646	10385.1
173.13249	6451.0
175.1114	2817.3
182.11758	30758.1
183.11746	7302.9
185.13208	5938.2
187.11188	1907.5
187.14713	2514.5
189.12784	2271.7
191.47421	2079.4
195.11655	10300.5
197.13316	9870.5
197.14813	2192.7
199.14787	6537.7
201.16408	2787.0
207.11705	2874.8
209.13272	12368.2
211.14699	8992.8
213.16301	5450.9
221.1329	4483.2
223.14751	14856.4
225.16396	6121.8
227.14268	2782.2
227.18057	2377.0
229.15726	3355.0
235.14642	2489.4
237.16292	6037.2
239.17862	3895.1
241.158	2508.6
241.1936	3591.2
247.17998	8054.9
249.16319	12368.8
250.17087	5477.4
251.17923	28317.0
253.19598	3391.0
265.19644	2249.6
267.17261	4964.1
267.20673	1965.5
268.17975	3164.4
269.18945	13941.3
277.19464	3931.3
279.20917	4684.8
281.22519	4472.2
287.19946	4428.8
288.12222	16702.2
289.19269	3675.7
297.22092	8025.6
305.22501	3724.6
307.20142	13263.7
308.20602	2725.4
315.22928	2799.2
319.24283	3169.6
321.22229	2535.3
323.23724	3252.9
335.23532	3484.1
359.27222	7224.9
367.15826	7844.8
377.24066	3275.8
377.28372	44132.5
378.28555	7318.5
395.29431	76984.0
396.29578	12055.8
403.79059	2359.5
412.23865	4423.2
413.16443	3955.9
413.25223	17809.9
413.30435	86073.3
414.30725	14770.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003K1
PEPMASS=413.3047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 18.0255; sirius atomic difference: 4C, 2H, -2O; buddy atomic difference: 4C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003K1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003K1
SCANS=2515
ADDUCT=[M+H]+
EXACTMASS=412.2974
FORMULA=N/A
SPLASH=splash10-03dj-2932200000-71fa9fed920bd88624a7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05474	2415.0
56.88608	1218.1
61.79811	1314.3
67.05453	5103.9
69.07023	4649.8
71.04949	3938.1
72.98093	1623.8
75.24165	1649.2
79.05453	3321.4
81.07002	10217.0
83.04902	2058.7
83.08561	5229.4
85.06506	1767.5
89.93675	1784.0
91.054	2901.1
93.07008	11614.4
95.04922	2016.4
95.08557	15084.3
97.06487	5987.7
97.10099	4165.2
97.45741	1641.9
99.08019	2725.4
105.07001	7663.4
107.0856	16669.9
109.06495	3422.7
109.10114	16273.5
110.5311	1504.7
111.08039	3589.4
115.075	2349.0
119.08549	12059.4
121.0649	2648.0
121.10129	8251.6
123.08044	17067.4
123.11673	4760.8
125.0965	3155.0
131.08568	10777.0
133.10124	10248.9
135.08026	5158.5
135.11655	9488.6
137.0961	6043.8
139.07475	1662.1
139.11211	1824.6
143.0856	9546.3
145.10112	21913.8
147.11658	13142.4
149.09607	12137.6
149.13202	6228.9
151.11182	2646.2
155.08473	3957.8
155.10655	4114.4
157.10123	7097.8
157.11331	1754.0
159.11717	13386.9
161.09625	6450.1
161.13222	7423.0
163.11246	8392.2
163.12418	1789.9
163.14868	2136.4
165.1277	3035.5
167.1069	2612.9
169.10135	4026.4
171.11682	11107.8
173.09544	2321.4
173.13235	8014.8
175.1115	5585.9
181.1013	3326.1
181.12277	3057.0
181.59349	1874.1
183.11708	9706.6
183.13098	1835.0
185.13156	7826.2
187.14818	4468.1
189.12747	4922.6
189.16406	3589.5
195.11703	3606.7
197.13248	10826.1
199.14824	9119.0
201.16373	7004.3
209.1326	4270.2
211.14796	10579.3
213.16374	8331.4
215.17989	4408.9
217.15845	3591.8
219.17422	2448.3
223.14848	4148.0
225.16396	5206.2
227.14413	1943.9
227.17934	4808.2
229.1588	4862.6
231.17424	3424.5
239.18007	3226.9
241.19591	2889.4
249.16417	1925.3
251.1801	7102.2
253.1958	19778.1
255.17384	3156.7
255.21053	3311.9
257.22638	2893.8
269.19156	9833.5
271.20593	16782.7
281.2258	4330.9
285.18829	2380.4
287.20004	2434.2
299.23691	4521.6
305.22653	2430.8
309.22153	7875.1
311.23639	3887.1
321.22021	2687.1
323.23621	7233.0
327.23218	2951.4
341.24838	3048.8
353.28253	2774.9
359.2728	2943.6
377.28256	13006.5
395.29382	38151.8
413.26376	45814.7
413.30676	58761.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003K2
PEPMASS=413.305221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 18.026; sirius atomic difference: 4C, 2H, -2O; buddy atomic difference: 4C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003K2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003K2
SCANS=2516
ADDUCT=[M+H]+
EXACTMASS=412.297920793802
FORMULA=N/A
SPLASH=splash10-0229-2972100000-f737bacdf78690712daa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03961	7565.4
55.05531	10760.8
55.61214	6113.1
57.03444	20631.5
67.05489	85041.5
69.03429	8613.9
69.0707	29350.0
71.04987	288432.8
71.0537	16993.0
78.3866	7643.3
79.05516	24444.2
81.07053	317970.2
83.0498	15554.7
83.08575	12840.6
85.06541	62057.8
86.05341	7583.9
91.05483	14605.6
93.07041	62965.7
95.04962	80218.1
95.08603	131277.2
97.06532	73140.7
97.10165	68878.2
105.07035	141784.2
107.07914	14895.7
107.08591	122254.7
109.06522	76793.6
109.10155	136135.5
111.08099	19117.7
111.11719	16645.1
113.05197	9366.4
113.06011	345097.5
115.07565	22022.7
119.08584	99419.0
121.06544	46404.5
121.10155	159678.4
123.08059	123731.6
123.11729	54667.8
125.09637	108470.9
131.08565	123680.8
133.06494	13786.8
133.10135	152298.0
135.10669	9589.1
135.11697	253174.8
137.0968	38733.7
137.13245	19584.7
139.11191	35803.9
143.08566	75940.3
143.10695	25487.9
145.10139	155966.7
147.11696	167634.3
149.09656	17843.9
149.13248	63067.2
151.11179	41028.0
151.14857	10040.6
157.10138	191635.5
159.1169	165012.6
161.0963	168175.4
161.13234	116167.5
163.11156	45001.1
163.14818	25461.9
165.09137	14346.5
169.10066	15113.9
171.11703	110779.9
173.13248	116640.1
175.11238	19440.5
175.14809	64626.7
177.1273	37730.6
177.16417	8938.0
179.1068	267859.9
181.12244	8159.3
183.11702	32820.4
185.13249	38815.8
187.14796	87358.2
189.1275	20739.3
189.16345	23070.5
191.14395	12182.1
197.13272	48894.6
199.14822	40273.1
201.12755	9912.8
201.16408	43768.1
203.14418	14956.1
203.18008	8602.7
205.15808	13452.6
211.14787	36402.7
213.16426	99140.9
215.14517	21558.7
215.17958	517551.9
215.20074	17108.7
217.159	26638.1
225.1638	31963.8
227.17946	36267.1
229.19588	27199.8
231.17505	52939.8
233.19025	318470.8
241.15961	10012.7
241.19539	22717.6
243.17365	13732.7
245.19075	12056.1
251.17932	29795.3
253.19521	662689.9
255.21091	52844.4
257.19031	8076.4
259.20572	8967.0
261.12097	9970.1
265.19348	11747.3
269.18997	59777.8
271.20575	1152099.9
273.22125	20771.5
279.21103	10307.8
281.22763	37086.4
283.20877	9994.3
283.24188	185440.8
285.22372	10591.9
289.21609	17194.9
297.22086	16122.6
299.23721	34555.7
300.69415	8837.7
301.25327	121397.3
303.21179	10414.5
305.22562	24019.5
312.00534	8768.2
323.23663	99771.7
337.25061	10217.7
341.20627	17823.5
341.24762	294297.6
341.2879	18058.6
353.13889	27651.7
355.26398	33360.8
359.27371	30127.7
364.07156	10407.1
377.28424	135344.6
395.29465	330063.2
400.56561	10863.2
413.30515	749462.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003K3
PEPMASS=413.306073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 18.0269; sirius atomic difference: 4C, 2H, -2O; buddy atomic difference: 4C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003K3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003K3
SCANS=2517
ADDUCT=[M+H]+
EXACTMASS=412.298772823442
FORMULA=N/A
SPLASH=splash10-0a4m-4942000000-99c720de7cf3dce58a42
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.37577	911.8
51.85077	1079.6
55.01843	1484.5
55.05481	8083.9
57.03403	2370.9
57.07047	4353.6
58.06563	3106.7
58.68785	1082.6
59.0497	2353.0
59.23586	1131.5
60.04496	1361.4
60.93906	1070.7
62.34695	1097.1
66.00313	1212.6
67.05468	25082.6
67.47123	1108.9
68.05802	1570.7
69.03391	2343.0
69.07032	12947.4
70.06557	19967.1
71.04951	3269.2
71.06895	1341.2
71.08594	2848.9
72.08115	4284.1
75.45882	1155.5
79.05456	8631.9
80.05772	1227.7
81.03381	2348.3
81.06776	2276.8
81.07016	45830.2
82.07348	4856.2
83.04934	3614.9
83.08572	11101.6
84.081	4206.0
84.24467	1088.4
85.06504	7332.2
85.5847	1093.7
86.06023	4704.6
86.09665	18456.9
87.04418	2018.7
91.05425	7126.2
91.89104	1247.6
92.50117	1337.7
93.07005	20490.0
94.07349	1625.1
95.04922	5780.5
95.08566	59453.1
95.08886	2049.8
96.08894	7846.4
97.06496	5534.2
97.10134	12445.0
98.10477	2950.2
99.04413	2264.3
99.08054	9708.8
100.07598	1558.4
101.13374	1221.4
105.07013	14710.3
106.07327	1618.6
107.04924	3659.0
107.0857	27454.4
108.08901	2490.2
109.06498	5922.1
109.10139	31536.1
110.10475	4932.5
111.04387	1194.1
111.08057	6048.5
113.0599	3716.7
113.09624	2092.1
116.07076	16579.9
117.07003	3171.6
117.07407	2963.8
118.07328	1415.6
118.08635	1296.2
119.08583	17433.2
120.08907	2462.7
121.06496	3783.8
121.10133	19532.3
122.10464	4462.6
123.0442	2206.9
123.08073	9154.1
123.11719	9175.8
124.07597	1285.7
124.08405	1665.3
124.12043	3101.9
125.0598	2465.0
125.09631	11366.5
126.02208	4381.4
126.09978	2792.4
127.0756	3094.6
127.11205	3436.4
129.06995	3031.5
130.08656	1819.7
131.08572	9987.5
131.14873	1161.3
132.46288	1290.2
133.10136	21367.9
134.10466	3327.1
135.08052	5264.2
135.1171	18800.7
136.12051	2902.0
137.09648	7308.5
137.13272	5465.2
138.13629	1431.6
139.07576	2732.7
139.11197	3890.7
140.18954	1184.5
141.06979	1757.5
141.09123	27697.0
141.13904	2478.0
142.09468	1799.9
143.0858	6421.9
143.10683	3469.2
145.10147	18349.7
146.10461	2943.1
147.08052	1600.9
147.11714	19026.2
148.00418	2520.1
148.12038	2800.7
149.09619	3452.4
149.13269	14810.1
150.13597	4166.9
151.07565	4444.5
151.11206	7652.1
152.11533	1615.5
153.09109	3144.3
153.12756	1575.5
155.08583	4237.2
155.10683	14918.4
156.11046	3483.7
157.10152	10120.0
159.08009	1769.5
159.11713	25339.2
160.12033	5517.2
161.09618	4115.7
161.13266	20409.8
162.13608	4957.3
163.0755	2977.4
163.11201	5468.7
163.14828	3732.9
165.09119	1994.8
165.12775	2705.3
166.08658	1660.8
167.10667	3288.5
168.10211	5086.3
169.10133	5159.7
169.13361	1734.1
170.10474	2160.0
171.10179	2731.9
171.1171	14512.9
172.11996	1982.6
173.09631	4084.9
173.11763	19176.8
173.12473	1935.0
173.13272	12033.5
174.12088	2270.1
174.13594	3162.9
175.112	3897.9
175.14842	7943.9
177.05479	3051.7
177.12755	6503.1
178.131	2081.4
179.10689	3951.0
179.14317	5413.2
181.12227	4560.7
182.12621	1618.0
183.11703	4003.9
185.13263	11202.0
186.1356	1642.0
187.11162	1617.9
187.14859	7024.2
188.15242	1784.0
189.11221	2428.1
189.12753	2760.8
189.16399	4008.3
191.10654	3489.3
191.14343	1998.5
193.12257	5089.3
195.09996	2701.8
195.11705	2839.4
195.13818	16060.9
196.14191	2633.2
197.13313	7817.1
197.14096	1985.4
199.14847	8942.1
200.15123	1607.7
201.12723	1537.2
201.1644	7821.3
202.16748	1509.8
203.14359	3179.3
203.17969	1581.2
205.12204	1370.1
207.13817	2577.3
207.17349	1666.7
209.13292	6417.9
209.1539	4492.4
211.14836	16891.0
212.15146	2773.1
213.12773	2374.2
213.14865	2111.9
213.16406	7515.3
215.14297	3909.9
215.17979	3829.7
217.12262	2353.4
217.15895	4326.9
221.13226	1530.4
221.15367	7785.2
223.14783	2809.7
223.16954	1525.0
225.16405	2689.5
227.14314	1787.7
227.17987	4284.4
229.12285	2943.8
229.15894	1825.2
229.19566	2470.2
231.13802	3309.9
231.1745	1716.1
231.93515	1434.9
233.15407	5986.0
234.15776	2328.9
235.14838	1468.9
237.16365	1868.1
239.17973	4972.6
241.19521	3399.8
242.19852	1508.8
243.17458	3603.3
243.21069	2024.5
245.15437	2790.1
245.19038	2155.3
247.16963	2444.2
249.2218	2385.6
251.1801	4093.1
252.18721	5361.7
253.15799	1502.2
253.19542	27483.3
254.19934	4396.2
255.17348	4321.8
255.21132	8509.4
256.2142	1958.3
257.19034	2762.1
262.22598	1425.3
265.19507	3004.7
267.21103	2642.8
269.19022	6407.3
270.19751	5184.3
271.20587	13207.3
272.21054	2152.3
273.2211	3213.4
277.11041	1436.7
277.19556	1344.6
277.21674	18858.2
278.22031	11731.1
279.21045	2313.5
279.23264	14814.2
280.23578	12847.3
281.22638	4119.0
283.20621	2532.4
285.185	1938.1
287.20087	4557.2
290.10291	2428.8
295.22757	13773.8
295.2424	2432.5
296.23029	7568.6
299.20087	1972.5
299.23639	3640.6
305.22736	3496.4
312.23227	1600.5
313.2175	2044.1
317.2106	1744.4
323.23663	8737.7
324.24075	5549.8
332.22275	1439.7
335.21948	2706.5
341.24799	44066.9
342.25174	24651.8
343.25555	2114.8
353.24884	1632.4
359.19003	2612.2
359.2583	27258.1
360.19354	2977.8
360.26208	19187.2
361.26553	1594.5
377.28558	6594.1
377.31744	1543.5
378.17416	2637.7
378.28702	1710.9
379.29709	2832.4
389.15973	1364.7
395.23993	1710.2
395.29483	27355.0
395.32666	4056.6
396.23993	3036.8
396.29779	13018.0
397.30731	2731.0
413.25311	7747.3
413.30511	21579.0
414.30783	5793.0
415.32004	5359.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003K4
PEPMASS=413.306061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 18.0269; sirius atomic difference: 4C, 2H, -2O; buddy atomic difference: 4C, 2H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003K4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003K4
SCANS=2518
ADDUCT=[M+H]+
EXACTMASS=412.298760791016
FORMULA=N/A
SPLASH=splash10-0a4m-2934000000-1897710629074470c0b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.7177	729.2
53.98081	745.4
55.01319	736.0
55.05477	7711.1
56.87452	783.4
56.98672	662.9
57.0704	1221.4
57.68661	734.3
59.04964	1838.1
59.05564	773.5
61.31869	781.4
61.4717	690.6
62.66553	712.8
67.05465	11466.5
69.07032	10825.3
70.06561	1725.8
71.04963	1085.2
71.0859	1729.0
79.05452	9832.1
79.41737	757.2
81.07016	49929.5
82.07347	1905.1
83.04939	2024.2
83.0858	9172.3
85.02863	2092.4
85.06503	7662.0
87.04439	1330.4
91.0544	10704.3
93.07008	22239.1
94.07349	1636.2
95.0494	3820.5
95.08572	39793.0
96.08905	3554.5
97.06503	5441.2
97.10146	9953.8
99.04426	6680.9
99.0807	3264.3
101.06003	10244.6
103.03906	1010.7
105.07021	29609.1
106.06544	1390.3
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414.22931	3924.6
414.28583	2196.0
414.30984	13969.1
415.20947	1819.3
415.24631	2108.4
415.3219	7602.1
END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=43.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003K5
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003K6
PEPMASS=415.238259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003K6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003K6
SCANS=2520
ADDUCT=[M+H]+
EXACTMASS=414.23095862
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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585.31171	188.0
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1241.39734	128.0
1328.2948	208.0
1364.89722	148.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003K9
PEPMASS=415.28411
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.0049; sirius atomic difference: 3C, -1O; buddy atomic difference: 3C, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003K9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003K9
SCANS=2523
ADDUCT=[M+H]+
EXACTMASS=414.276809674477
FORMULA=N/A
SPLASH=splash10-014j-3941100000-4838fb909ec6c1d1b0ae
MS2_EXPLAINED_INTENSITY=N/A
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CHROMATOGRAPHY=LC
53.00277	4589.7
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187.09683	5967.3
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195.11707	13406.5
197.13188	32627.0
199.09569	7326.3
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201.16301	26720.5
209.13266	15441.7
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213.16304	50624.6
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217.1586	24233.5
223.14862	13166.6
225.16318	25350.2
227.17882	26425.7
231.175	6694.7
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237.16393	13985.0
239.17949	23992.9
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243.2099	7119.9
251.17944	10746.7
253.196	30725.4
255.2106	91198.0
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262.17148	6631.7
263.17871	8077.1
265.1951	14701.5
267.2103	81093.0
269.19339	9440.6
269.2258	64076.1
279.20917	37653.3
281.19611	7640.4
281.22498	34329.3
283.24265	13971.0
285.22009	6862.3
291.21161	7855.5
293.22577	33042.0
295.24185	9097.6
297.22058	13652.2
299.23743	9513.4
305.22659	17065.8
309.21915	10663.2
311.23779	30191.7
321.22073	11232.5
323.23657	22883.0
335.23669	28376.5
341.24786	10602.7
353.24646	12957.8
359.22272	10353.3
361.25198	19891.7
379.2616	43856.3
397.16351	8743.3
397.2739	100075.5
415.22678	13545.2
415.28391	354279.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KA
PEPMASS=415.318775
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.0396; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465503, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KA
SCANS=2524
ADDUCT=[M+H]+
EXACTMASS=414.31147528
FORMULA=N/A
SPLASH=splash10-01r2-0893000000-83c5d5ae31b09b1697ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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100.60667	78.0
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379.1409	79.0
379.29761	19903.0
380.19891	161.0
380.30286	3872.0
381.30597	883.0
382.29266	112.0
397.229	185.0
397.30765	2953.0
398.31039	635.0
399.30624	168.0
413.35458	81.0
415.24854	97.0
415.32434	109.0
416.32779	88.0
418.31461	79.0
418.38379	87.0
565.64276	68.0
1471.49402	74.0
1579.65405	66.0
1597.82642	71.0
1792.60046	88.0
1808.44714	67.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KB
PEPMASS=415.322043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.0428; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KB
SCANS=2525
ADDUCT=[M+H]+
EXACTMASS=414.314742696332
FORMULA=N/A
SPLASH=splash10-05ot-2942100000-791bff34f8e661200616
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.06565	4009.1
76.03965	3042.2
79.05456	9252.3
81.07019	33307.2
81.07473	2507.1
83.04948	3514.3
83.08568	7598.2
84.08107	1821.4
85.06514	5163.1
86.09669	1714.4
91.05431	8747.1
93.07005	19016.7
95.04926	2339.2
95.08579	25839.6
97.06493	4582.9
97.10127	2495.5
99.08089	3958.6
105.07014	15289.7
107.04903	2432.7
107.08567	21116.7
109.06519	3669.1
109.1014	41328.2
111.0807	3985.3
112.07641	2100.8
117.07021	4508.7
119.08581	17590.9
121.06478	2959.7
121.10138	14254.9
123.04206	4325.6
123.08063	3339.2
123.11714	5150.4
125.0963	3178.3
126.09187	2641.3
127.11214	7515.8
128.06213	1749.4
129.07024	2741.1
131.08595	14971.9
133.06468	2175.1
133.10149	15864.9
135.08025	1987.4
135.11703	9331.4
137.0592	2336.4
137.09669	2048.9
141.06975	1833.3
143.08591	15022.8
145.10143	27090.3
147.04416	3261.8
147.11688	13398.7
149.09613	3598.2
149.13297	8805.6
155.08577	5570.3
157.10146	15482.0
159.11717	19691.7
161.09595	2248.7
161.13295	12607.1
162.13605	2378.4
163.11212	4382.8
163.14836	2789.8
165.09177	1857.1
167.08475	1871.9
169.10168	17276.6
171.11726	14733.6
173.09642	2408.1
173.13281	9889.6
175.11234	2867.3
175.14819	3707.2
181.10184	4830.9
183.11742	11965.6
185.13324	9414.1
187.14886	5227.0
189.12764	4803.8
189.16441	2360.3
190.6243	1516.5
195.11754	7855.2
197.13245	13639.2
199.14874	8500.6
201.16405	5856.8
203.10588	1799.5
203.14403	2517.3
203.17917	1903.0
206.08235	1690.0
207.11861	1982.3
209.0786	2937.3
209.13275	9349.6
211.14844	9095.0
213.12924	2787.8
213.16425	11814.9
215.14355	2092.1
215.1804	3169.9
217.15921	2888.8
221.13275	2161.8
223.14868	6057.4
225.1649	6591.0
227.18031	5000.8
229.15842	3279.1
229.19617	2813.0
231.17502	3974.5
235.14848	2828.1
237.1635	3087.8
237.68735	1719.2
239.18016	3562.5
241.19565	2409.6
249.16298	3359.3
251.18007	20268.7
253.19591	15093.8
255.12202	2844.6
255.21146	3203.4
263.17969	2303.9
265.19571	6276.4
267.21194	3224.5
269.19101	6769.5
271.20624	13595.5
272.21072	2396.7
273.22131	7097.6
274.22507	2564.8
277.19577	2275.3
279.21185	9257.0
281.22647	2936.1
283.20703	2798.0
285.1864	1615.5
285.22058	1821.6
287.2012	6259.6
289.21637	3116.0
290.10297	3158.5
293.22647	2370.2
295.2081	3048.4
297.22192	10917.9
299.23804	2523.0
305.22552	2476.6
313.25439	2652.6
319.24313	3710.1
321.25851	2234.8
322.26297	1754.3
323.23846	4042.8
337.25476	2036.7
340.27371	1813.7
355.26236	1685.1
359.25848	3564.1
361.29077	12962.9
379.25415	2635.7
379.30084	44410.9
397.27029	1610.3
397.31104	32086.9
414.33752	5074.1
415.20026	5431.3
415.3233	48849.2
416.24481	2173.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KC
PEPMASS=415.324551
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.0454; sirius atomic difference: 4C, 4H, -2O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465503, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KC
SCANS=2526
ADDUCT=[M+H]+
EXACTMASS=414.317251339447
FORMULA=N/A
SPLASH=splash10-052b-2942000000-4cb4c25a7bac33e73b5d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01829	1230.9
55.05474	13901.3
57.03412	2279.1
57.0705	8783.3
59.04973	2163.6
59.48681	1187.3
61.77972	1222.0
67.05125	2200.9
67.05454	21543.1
69.03406	2072.6
69.0702	28502.9
69.07362	1549.7
71.04958	7417.3
71.08598	5476.3
72.00195	1232.6
74.09683	7493.0
79.05442	12142.0
81.07003	72429.5
82.0733	4409.1
83.04956	5576.9
83.08571	18638.2
84.00024	1254.2
84.08112	1242.4
85.06498	14570.0
86.06022	1815.5
87.0443	2538.8
91.0544	7715.6
93.06996	38212.9
95.04945	2931.8
95.08549	68669.5
96.08907	7229.3
97.06474	12392.8
97.10095	13711.7
99.04427	6142.7
99.08047	19831.2
101.05962	3283.2
105.06998	28512.5
106.07333	2463.3
107.0495	2640.9
107.08549	52051.4
107.09251	2096.6
108.08904	2755.6
109.0651	5331.1
109.10122	96257.3
110.10432	9706.1
111.08081	6171.5
111.11711	8810.6
113.09631	3190.1
115.29473	1297.5
117.07031	5675.1
119.08549	37043.6
119.09319	1752.3
120.08922	2770.1
121.06513	7450.1
121.10118	46611.3
122.10486	2572.0
123.08071	11455.5
123.11678	24041.2
125.0961	12631.2
126.09185	2224.2
127.11174	23328.8
129.07063	1972.8
131.08533	22499.8
132.01141	5129.0
132.08894	1914.6
133.06502	2010.0
133.10114	39697.3
134.10469	3124.4
135.0808	7375.7
135.11667	26948.6
136.1209	2465.3
137.09628	8035.4
137.13271	7833.4
139.07571	2881.4
139.11194	2408.2
140.06955	1662.2
141.07062	1568.9
141.09145	2278.3
143.08557	19702.7
143.10678	6398.5
145.10107	63454.6
146.1049	7414.5
147.08104	6044.4
147.11682	40346.4
148.12064	5246.8
149.0963	10283.2
149.13249	26052.3
149.14284	1272.7
151.076	1816.7
151.11232	7669.4
151.14857	1783.3
153.09158	5452.3
155.08626	7427.7
156.08966	1499.8
157.10126	33102.0
158.10542	5273.7
159.08139	2809.2
159.11687	56200.6
160.12001	9042.7
161.09625	12072.5
161.13243	27139.3
162.13638	2200.6
163.11217	11778.8
163.1479	10957.4
164.15262	1855.0
165.09155	6005.4
165.12784	5419.6
167.10719	3245.1
169.10086	18317.3
170.08096	1624.1
170.10535	1945.1
171.11659	31309.8
171.12881	1625.7
172.12053	2011.7
173.09694	3153.5
173.13266	30977.9
174.05885	2746.9
174.13693	2431.3
175.1118	11314.2
175.14795	18133.3
177.09218	2287.2
177.12807	8163.9
179.10779	2005.6
179.14348	1893.6
180.1039	1648.6
181.10199	2500.5
181.12224	2636.2
183.11673	28528.9
184.12048	4412.8
185.09624	1894.5
185.1324	33613.5
185.14716	1424.7
186.13713	6183.3
187.11226	2512.7
187.14816	19749.4
188.15092	2233.7
189.12784	8470.1
189.16382	9471.4
191.14403	2337.3
193.12213	4908.1
195.11772	10243.8
195.13658	4391.5
196.12253	2391.1
197.13249	23934.3
198.13699	2587.4
199.11253	1988.2
199.14815	26047.3
200.15305	5185.8
201.12689	5115.1
201.16373	13514.0
202.16736	2033.0
203.10719	1743.7
203.14384	7316.2
203.18082	2878.7
204.14645	2142.4
207.13802	1346.6
209.13359	10793.1
209.15128	1715.1
210.13774	2108.2
211.14787	22017.9
212.15251	5064.9
213.12943	1626.6
213.16399	19733.0
214.16768	2097.6
215.14461	8340.6
215.18073	7339.4
217.15958	7483.2
221.15404	2449.6
223.14925	11229.1
223.16843	2814.9
224.15309	1710.4
225.12833	2156.0
225.16406	28943.2
226.16777	5184.1
227.14404	6321.3
227.17838	9621.2
229.15871	12360.9
229.19704	5465.4
230.1644	2175.5
231.17442	5623.0
233.15501	2653.4
234.98656	1726.0
235.14923	1818.7
235.17015	1988.0
237.16502	7254.5
238.16954	1777.8
239.14604	1555.4
239.17931	12753.8
241.15967	4878.6
241.19611	6579.3
243.14081	1390.3
243.17563	6753.4
245.15396	2881.1
247.17047	6570.9
249.16391	4921.7
249.18604	4729.2
251.17918	24057.7
252.18571	7515.1
253.15855	1492.4
253.16685	1714.6
253.1945	26854.5
254.2002	7548.2
255.17409	1851.4
255.18451	1491.5
255.21024	17473.4
256.21524	2652.0
257.19159	6307.3
259.16971	4841.1
261.14676	1460.7
261.18625	2169.0
261.22131	2220.7
263.17917	3026.4
265.1973	5510.9
266.19922	1668.8
267.17578	11320.4
267.20789	3801.7
268.18109	2937.6
268.21292	2160.8
269.19125	21903.8
269.22662	2341.0
270.19461	2540.3
271.17175	1545.5
271.2059	11198.8
272.21164	2243.5
273.18942	1892.5
273.2225	15000.7
274.22543	2931.2
275.19907	1634.8
278.19986	1971.1
279.21097	8049.0
281.22598	9219.4
282.19345	1913.8
283.20554	2539.7
283.23911	1605.0
284.20984	1479.6
285.18607	4741.8
285.2229	5824.4
286.19174	2083.1
287.20065	9266.4
287.23813	6103.3
288.20401	1815.0
289.2178	2883.2
295.24109	2139.9
297.18854	2621.2
297.21915	9871.9
298.22437	1505.6
299.20441	2429.7
299.23801	10339.6
301.21713	1938.1
302.14081	13729.5
305.22672	5663.2
307.24243	2158.9
309.25604	1706.2
311.2366	1884.8
313.21826	2455.9
315.23328	5173.9
317.2146	1784.7
319.24292	2766.3
321.25912	2794.3
323.23871	6883.4
325.25403	6817.9
337.25369	2797.1
339.26987	2373.8
341.2504	2155.3
343.26538	1787.4
353.24863	1834.5
355.26431	4950.2
355.30215	6239.9
361.28876	13817.8
362.29486	2566.1
373.20087	5623.2
373.23917	2195.7
375.21402	11474.0
379.26166	7807.8
379.30087	79524.6
380.3045	27642.4
396.30121	4961.2
397.27466	7207.8
397.31238	104901.2
398.27646	2330.9
398.31644	32851.8
414.31082	7077.2
415.20618	2354.0
415.32352	66658.5
416.24841	5913.5
416.3262	22789.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KD
PEPMASS=415.318995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.0398; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KD
SCANS=2527
ADDUCT=[M+H]+
EXACTMASS=414.311694539616
FORMULA=N/A
SPLASH=splash10-02ta-4942300000-62fbf24f60fcc9d28810
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01859	1739.7
55.05494	14210.5
56.05024	1248.2
57.03428	1120.2
57.07064	4002.5
58.06594	1069.5
59.04984	684.2
60.04496	943.3
67.0549	18216.5
68.04996	684.8
69.03415	4398.5
69.06712	835.4
69.07058	15248.8
69.85442	5231.2
70.0658	23381.1
71.04976	10387.6
71.08612	4629.8
72.08141	11241.0
73.02895	847.9
73.06533	966.3
74.00655	925.3
74.06075	1363.7
76.04	776.9
79.05482	7394.0
79.66798	727.8
80.39183	622.6
81.0341	2825.4
81.07043	35745.1
82.06564	1653.9
82.07358	3018.2
83.04958	4302.4
83.08144	1178.8
83.08609	23938.1
84.04475	3084.3
84.08131	16995.3
84.08927	1331.3
85.01099	779.9
85.0291	935.2
85.06533	14798.4
85.08453	944.5
86.00671	846.9
86.06062	6475.6
86.09689	25445.0
86.57732	634.9
86.9906	737.8
87.04444	4858.1
87.10062	663.2
88.03951	4355.0
88.07632	1005.6
89.06018	31442.0
89.63808	666.4
90.05554	793.0
90.06352	924.2
91.05479	5954.3
93.07041	15276.5
94.06543	1030.6
94.07285	838.8
95.04946	3348.8
95.07974	966.6
95.08594	31436.9
96.08916	1151.3
97.01089	1571.4
97.06548	5827.4
97.10165	7269.3
98.06058	1653.2
98.09706	5453.0
99.0445	3305.6
99.08087	9305.8
100.11237	772.5
101.06042	2569.4
102.05534	765.5
102.0915	1133.5
104.07108	3618.6
105.00118	1150.4
105.07025	12075.9
107.04951	8467.1
107.08588	21844.6
108.08099	5163.9
108.08845	1145.0
109.06497	5099.2
109.0944	1366.4
109.10157	32453.1
110.06021	1327.1
110.07145	3437.3
110.0974	705.7
110.10493	3937.4
111.02654	1335.0
111.04433	1402.3
111.08071	7454.3
111.11705	1174.5
112.07598	1470.2
113.0603	1009.7
113.09629	3610.9
114.05499	1320.2
114.0665	1322.5
115.07573	13784.7
116.07072	4767.2
117.06966	5237.7
118.08646	1220.9
119.08584	16166.5
120.08086	6408.0
120.08856	1131.2
121.06499	3636.0
121.10134	19536.8
122.02707	5823.7
122.06044	791.0
122.06899	983.6
122.89485	755.5
123.0442	3399.2
123.08095	6666.6
123.11718	10992.0
124.07585	11313.2
124.11224	913.0
125.05992	1020.8
125.09632	8368.7
126.05467	924.9
126.09153	29700.2
126.10074	1417.1
127.0394	833.7
127.07545	1459.3
127.09538	2427.1
127.11188	21710.8
128.07071	1466.3
128.11578	1098.4
129.07037	1469.9
129.10216	1542.9
130.06548	4478.9
130.08636	5969.1
131.08565	10340.1
132.01109	3236.6
132.08969	1122.5
132.10188	3780.3
133.06496	1698.1
133.08611	16157.3
133.10121	18356.0
134.10466	1249.6
135.08084	4159.1
135.11684	15180.1
136.07562	1906.8
136.11201	2893.1
137.05991	4519.9
137.0961	5962.2
137.13261	3862.8
138.09108	2993.1
139.11162	3720.7
140.07024	984.1
140.10732	842.2
141.07001	845.0
141.09068	3594.7
141.10193	974.2
143.08527	6249.3
143.10664	4411.4
145.10129	19661.8
146.10419	1483.1
147.08029	1022.1
147.11681	17164.5
148.07491	4093.0
148.12051	1863.7
149.06017	1115.3
149.09633	5226.5
149.13245	11239.3
150.09113	5378.7
150.13632	1177.4
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195.1162	4323.7
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198.13515	1489.7
199.14825	11828.2
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201.16347	10872.1
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203.14261	3450.7
203.17894	4190.3
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206.07968	1122.4
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211.14835	13679.6
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213.12898	1048.1
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214.16743	1215.2
215.1422	4076.7
215.1795	5168.3
216.10294	1202.9
217.15857	1356.6
218.08195	836.1
219.13876	1003.5
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225.16391	8680.7
226.16493	925.7
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240.18289	865.1
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244.03391	13073.1
244.13667	9629.3
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249.16299	3355.6
251.17963	17122.8
252.18512	6529.7
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255.21091	14391.9
256.1752	1152.4
256.21249	3169.0
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257.22882	908.5
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263.17911	1159.8
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275.20065	1783.7
276.12592	4320.9
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285.12473	911.3
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287.13693	1160.9
287.20038	5538.2
288.20334	915.2
289.12082	4760.3
289.15381	1718.1
290.10245	12322.7
290.13831	10181.2
291.10449	3030.6
291.13525	6049.5
291.17065	1787.3
291.20801	1123.2
293.18274	6371.2
293.21487	8188.4
294.215	1283.8
295.23596	1244.7
297.22076	6612.8
299.23743	1222.1
300.12512	5266.4
301.12543	1258.0
301.15515	4227.7
301.21674	1322.1
301.2518	1144.9
302.15234	1068.8
303.16821	1078.3
305.22534	1831.3
307.16937	1044.1
309.18884	2984.2
309.22302	974.1
309.25735	1276.7
311.20319	1500.7
311.23575	7817.8
312.25168	4198.9
313.25317	1167.6
315.22961	1234.0
316.15738	1129.1
319.24222	3020.9
321.25699	1251.7
323.23596	1853.4
325.18173	1307.5
325.21698	1046.8
325.25208	1619.0
329.24734	1772.2
330.14606	1079.2
332.25797	1260.5
335.22284	826.4
336.23697	869.9
337.25211	1566.1
339.26761	3231.2
340.27167	1044.8
342.18478	1076.3
344.17139	1205.6
350.21265	1268.1
351.30392	1322.7
352.2316	1440.4
352.29971	1497.5
360.26398	948.9
361.24741	1105.0
361.28912	17417.8
362.29254	4225.1
368.22717	1814.7
379.29953	49494.0
380.22672	1587.3
380.30521	9387.2
396.22455	6570.9
396.29251	6646.9
397.20117	3899.5
397.30984	41079.9
398.23871	13975.7
398.30899	13934.0
414.18597	3172.2
414.22763	9308.6
414.34045	79800.7
415.20859	31473.0
415.25891	15799.0
415.327	40651.5
416.19431	11138.6
416.25421	26454.8
416.35446	71206.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KE
PEPMASS=415.319712
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.0405; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KE
SCANS=2528
ADDUCT=[M+H]+
EXACTMASS=414.31241201
FORMULA=N/A
SPLASH=splash10-00mk-0779500000-adfee858824bd387bd2f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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397.19717	23.0
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415.12433	21.0
415.19864	69.0
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433.10632	21.0
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448.46121	16.0
463.17227	27.0
465.21799	18.0
472.04984	16.0
480.22177	20.0
506.22882	30.0
522.20636	20.0
523.17627	21.0
541.20111	30.0
576.10004	18.0
613.4165	18.0
630.25269	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KF
PEPMASS=415.320192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.041; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KF
SCANS=2529
ADDUCT=[M+H]+
EXACTMASS=414.31289235
FORMULA=N/A
SPLASH=splash10-016s-0789500000-f33c8537973424cfd6d3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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82.60517	16.0
93.06806	22.0
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105.06798	19.0
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113.09383	17.0
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120.07613	30.0
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124.07709	20.0
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133.10002	20.0
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149.12695	26.0
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191.13142	21.0
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703.21271	21.0
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000003KG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KG
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BEGIN IONS
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CHARGE=1
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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KI
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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439.28723	20.0
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489.21805	25.0
537.40741	25.0
549.27698	35.0
568.83551	22.0
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625.36017	24.0
641.28699	27.0
661.4563	18.0
711.77887	11.0
715.47235	16.0
718.53973	37.0
END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.042; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KJ
SCANS=2533
ADDUCT=[M+H]+
EXACTMASS=414.3138975097661
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SPLASH=splash10-066s-2942000000-4201a023e243c1ecc3ba
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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423.94153	2623.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KK
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MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.0421; buddy atomic difference: 4C, 4H, -2O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465503, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KK
SCANS=2534
ADDUCT=[M+H]+
EXACTMASS=414.313986947281
FORMULA=N/A
SPLASH=splash10-00o1-2893100000-0ad7d8520815cf7c5946
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.28133	718.2
55.01864	1269.3
55.05501	16405.8
56.05008	3341.9
57.03419	1160.3
57.07055	6626.0
59.04969	1343.9
65.03902	1026.9
67.05176	1503.8
67.05494	29552.1
69.03403	1978.3
69.07058	31994.9
69.7561	4537.2
69.76016	2412.9
70.06554	5859.5
70.22346	802.5
71.04984	9774.1
71.08595	4810.0
72.08128	4796.6
73.06503	963.6
74.00646	798.1
74.06036	5404.9
76.02219	1026.5
76.03994	12896.9
78.73324	799.1
79.05067	831.8
79.05485	16261.7
81.03378	1295.5
81.0705	88355.5
82.06597	907.9
82.07362	4548.2
83.04556	916.3
83.04974	17204.7
83.08611	29650.5
84.08145	7738.1
84.08912	1037.8
85.06536	17601.8
85.10159	1290.5
86.00616	3205.3
86.09702	11160.5
87.0446	1811.5
88.02186	4751.0
89.06023	32869.0
90.06357	938.8
91.05465	9252.2
93.0704	38637.3
94.07315	1580.3
94.96616	834.9
95.0494	3704.8
95.08602	82557.5
96.089	5777.7
97.06536	10136.9
97.10169	13032.0
99.04406	1473.3
99.08092	20847.7
100.0218	1841.3
101.05399	1344.0
101.06013	29857.2
102.05524	7995.1
102.06218	1440.6
105.07028	27315.4
106.07317	1173.1
107.04965	1744.1
107.08594	50004.5
108.08122	1155.1
108.08878	3750.8
109.06528	7470.2
109.10155	142735.1
110.07202	825.2
110.10491	8554.3
111.04376	833.5
111.08104	6192.9
111.11725	9404.0
112.07616	991.1
112.11261	964.5
113.06002	1051.8
113.09631	7172.2
113.23731	813.1
115.07548	4914.2
116.07085	1876.5
117.07011	6768.1
119.08572	34581.0
120.06564	9049.9
120.08059	3614.2
120.08887	1688.4
121.06504	9074.4
121.09299	1595.6
121.10144	45005.2
122.1046	4239.3
123.02608	1156.2
123.08076	7523.2
123.11702	20579.1
124.07565	4743.8
124.12045	1168.1
125.09641	11129.6
126.09174	11122.8
127.05799	1273.5
127.07524	887.8
127.11202	44988.7
128.05289	1002.5
128.07048	1040.3
128.11481	2107.3
129.06978	4620.4
129.09105	4104.3
129.10144	982.6
130.06537	1559.9
130.08643	1152.9
131.08572	23602.6
132.01128	3648.7
132.0891	1496.1
133.06487	1809.6
133.08621	18383.3
133.10129	34816.8
134.10469	4461.9
135.08032	9524.7
135.11697	33616.9
136.12004	1785.5
137.05981	1359.7
137.09587	4720.2
137.13303	7208.1
138.09068	867.8
139.07518	2004.7
139.11185	6261.5
141.07295	1381.2
141.09132	10277.4
143.08568	35134.9
143.10657	4569.9
144.08342	1407.8
145.10132	74496.7
146.10437	6324.2
147.08003	4689.1
147.11703	32190.1
148.12007	3924.1
149.09642	10021.6
149.13257	26076.8
150.13603	2965.9
151.07532	5353.2
151.11168	5232.8
151.1474	1436.0
153.09062	1042.2
153.12788	1314.9
155.08548	8651.3
155.10696	1318.1
156.08731	1180.4
157.1012	31236.4
158.08192	6913.3
158.09975	8041.0
159.08057	4685.6
159.10361	1869.6
159.11693	45085.7
160.12027	5527.2
161.09636	9779.3
161.13266	31987.4
162.1122	1040.3
162.1358	4180.0
163.11208	9874.9
163.14827	13169.9
164.07013	6851.7
165.0551	1059.1
165.06981	1131.6
165.09081	2009.8
165.12737	8176.1
166.08649	4430.1
167.07043	1370.6
167.08604	1839.3
167.10635	1254.6
167.14323	1585.3
168.10188	5099.1
169.08656	1275.5
169.10129	44496.0
170.09967	21666.3
171.11684	46187.5
172.12051	6304.0
173.09612	5011.3
173.11774	1322.6
173.13269	35278.2
174.05814	1148.4
174.13594	5306.9
175.11223	11646.1
175.14848	14746.4
177.09102	2002.5
177.11337	2151.2
177.12738	6099.2
177.16383	5800.3
179.10672	1621.0
179.14288	4049.4
180.1015	5257.1
181.10118	8880.8
181.12216	3373.8
182.04521	3502.0
182.10526	1351.0
183.11703	34940.2
184.11569	39120.0
185.09727	2010.6
185.11601	1035.9
185.13271	30272.5
186.13531	2015.6
187.07869	1466.8
187.11208	7805.4
187.14824	20641.1
188.07199	1393.9
188.11284	914.5
188.1528	1148.9
189.0909	1251.2
189.12775	10177.8
189.16362	7548.4
191.10674	5130.1
191.14265	3979.9
191.179	1392.0
192.11099	902.2
193.10127	1819.3
193.12247	3209.2
195.11731	20869.4
195.13507	1891.2
196.12053	5237.1
197.13255	47041.2
198.13445	7737.7
199.11125	1331.5
199.14851	30604.5
200.15079	6009.1
201.12767	4154.6
201.16396	34371.3
201.18253	1112.9
202.08992	6149.0
202.16734	4029.3
203.10696	947.9
203.14345	9811.8
203.17943	12571.9
204.10616	1306.9
204.14658	1382.4
204.18346	1483.2
205.12254	992.8
205.15889	4486.5
206.08163	1903.0
207.11746	1554.9
207.13744	1973.0
208.06003	2008.0
209.13284	19691.2
210.13684	4031.9
211.11528	900.4
211.13013	1393.6
211.14845	32879.2
212.15192	4913.3
213.0945	1022.8
213.12973	2494.4
213.16397	31480.8
214.0889	1610.4
214.14915	919.2
214.16801	4102.5
215.1442	8731.8
215.17941	19447.1
216.10539	116489.4
216.18245	1211.6
217.12346	5931.4
217.15846	12598.1
217.1953	1987.7
219.13815	1133.6
219.17393	4695.5
221.13257	5048.7
221.15376	4394.7
221.18947	1140.9
223.14798	21147.3
223.16869	1449.3
224.11014	16788.4
224.15289	3304.1
225.16388	38220.1
226.16743	5686.8
227.14362	3962.9
227.17993	14145.2
228.10542	5488.5
228.1815	1102.0
229.15933	11172.9
229.19479	5548.2
230.12109	244789.7
231.17447	9883.4
232.17795	1332.8
235.14928	1873.7
235.16922	3764.5
237.16498	11673.4
239.14268	1268.3
239.1808	14929.4
240.18275	3981.3
241.15935	4796.2
241.19443	10287.4
242.12097	78195.4
242.19873	2103.7
243.17447	7768.1
243.21033	4972.2
244.13678	16316.4
244.1776	1917.9
245.19037	3818.5
247.17017	3520.2
249.16383	10147.2
249.186	1445.0
251.17955	79816.2
252.18309	16089.7
253.19504	69222.6
254.19865	14472.2
255.17459	4422.0
255.20985	10230.5
256.1369	5665.7
256.21478	1939.2
257.19064	7084.4
257.22491	1071.5
259.17075	1698.5
259.20389	2061.6
260.09494	5438.2
261.18701	1222.3
263.17969	6634.8
264.18408	1420.3
265.19534	20444.9
266.19891	4676.7
267.17584	4971.5
267.21121	12676.9
268.17773	1292.3
268.21524	1708.9
269.16183	1481.4
269.19037	38911.9
269.22525	4335.1
270.11606	19754.3
270.19357	8652.9
271.17569	1924.3
271.20566	46255.8
271.23633	1630.7
272.2092	9734.0
273.18433	4729.2
273.21851	2992.0
274.1098	9157.5
275.20145	2150.9
276.12653	1407.9
277.19351	9897.8
278.20078	1786.3
279.21069	41398.7
280.21497	10001.6
281.19315	1518.9
281.22592	18925.3
282.22952	1936.2
283.20609	9095.9
283.24252	7282.3
284.21191	1112.7
284.24683	996.5
285.18674	3484.8
285.22141	9721.8
286.22308	1687.1
287.20108	22477.6
288.12662	113562.6
288.20511	3600.1
289.21484	6509.0
290.10303	7645.8
291.10419	1009.0
291.13611	1324.4
291.21008	7016.1
292.1188	6073.8
293.22787	12537.1
294.23181	1873.1
295.20612	4016.4
295.24164	5293.7
296.21136	1200.7
297.22156	54051.7
297.25418	2569.5
298.2247	10560.7
299.2366	13280.4
300.12582	3082.2
300.24097	1367.7
301.21655	4552.9
302.14343	7110.4
302.2178	965.4
303.23145	2002.5
305.22708	14622.2
306.23071	1459.8
307.24225	3398.8
309.22128	4928.4
309.2554	1091.2
311.20328	1562.8
311.23737	14082.7
311.27167	1772.9
312.24118	4108.1
313.21805	1183.0
313.2529	2080.4
314.21768	1363.8
315.23224	5574.9
315.26654	1191.4
317.24832	4397.9
319.24286	10659.9
320.24643	1770.2
321.2576	8424.4
322.26184	2053.4
323.203	1719.4
323.23706	18435.1
323.27243	1566.4
324.24033	4346.9
325.25159	1698.7
329.24799	1238.4
337.25287	12017.1
338.25769	5112.8
339.26849	15106.9
340.27197	1516.3
341.24841	3822.6
342.25153	1054.3
343.22412	1168.8
351.30563	2023.1
352.23148	957.0
355.26483	1950.6
359.25806	8782.8
360.26544	1220.7
361.28943	68632.8
362.29321	18690.3
367.30002	1379.0
369.31827	3087.1
370.24213	4259.3
378.28854	1122.3
379.30002	174323.2
380.2287	1434.5
380.30365	52403.0
385.30981	1744.5
396.29803	3886.2
397.31088	141176.9
398.23529	5545.2
398.31409	35751.5
414.23016	4600.8
414.30374	24105.1
415.20508	35096.4
415.32227	136868.0
416.20163	14506.0
416.24686	41010.1
416.32681	27866.1
417.22824	1251.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KL
PEPMASS=415.321268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.0421; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KL
SCANS=2535
ADDUCT=[M+H]+
EXACTMASS=414.313968275284
FORMULA=N/A
SPLASH=splash10-014i-3983300000-9d5d5a344dc316273315
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.46582	647.5
51.68637	708.3
53.03911	1141.1
55.055	8409.7
56.0499	1118.9
56.47813	722.7
57.03389	1220.6
57.0704	2575.7
58.65481	692.5
60.49477	705.0
67.05491	12249.7
69.07051	19099.9
70.06531	4742.7
71.04932	3454.5
71.08575	3464.7
72.08089	4701.8
74.06042	1572.6
76.02159	842.1
76.03993	28809.9
79.05478	9730.4
81.07044	38699.9
82.07353	1413.3
83.04911	4290.4
83.08601	13232.8
84.04449	894.8
84.08128	6672.9
84.08896	1019.0
85.06533	8533.9
86.00594	2899.8
86.09694	9278.6
88.02167	2961.5
88.32081	731.9
89.05962	4135.1
91.05473	6548.9
93.07035	19168.9
94.0729	960.0
95.04933	1217.3
95.08593	39074.5
95.63335	741.2
96.04469	1218.2
96.08909	1111.8
97.01081	997.0
97.06468	4865.6
97.10156	7041.6
98.10495	752.0
99.08092	9098.8
100.02128	1481.8
101.05946	1057.0
102.0555	5461.8
105.07028	14980.8
107.04911	802.0
107.08582	26384.6
108.08135	877.1
108.08826	1811.6
109.06469	3169.7
109.10147	72705.2
110.10412	4735.0
111.02613	818.9
111.08023	2809.5
111.11669	3764.6
111.78866	679.4
112.0755	1051.2
113.09611	1793.7
114.05457	1103.7
116.07021	1754.4
117.06968	3552.1
119.0776	886.9
119.08565	20391.0
120.06561	6158.4
120.0805	1374.7
120.08864	1162.4
121.06437	1164.9
121.10138	24104.6
122.10447	1098.0
123.08008	4436.0
123.11704	9237.4
124.07557	1242.0
124.08394	807.0
125.05908	871.6
125.0968	6914.4
126.09085	4664.5
127.05741	1767.7
127.11202	14300.1
129.06996	1380.9
131.08559	13164.2
132.0034	852.8
132.01154	14045.8
132.10127	884.7
133.06546	1251.4
133.0854	3042.9
133.10127	20848.2
134.10458	1052.4
135.07997	4111.6
135.11685	20663.2
136.0757	1185.5
136.12029	1314.9
137.06038	885.0
137.09535	4480.6
137.13231	1061.1
138.09045	1066.6
139.07529	1437.2
139.11151	3624.3
141.09052	1344.7
143.08536	14488.9
144.08417	5980.1
145.09041	1156.9
145.1011	23806.6
146.10445	1878.0
147.07988	1709.4
147.11681	20235.0
148.12016	1434.2
148.65387	780.4
149.09561	4592.8
149.13242	16963.9
150.13574	1244.5
151.11151	3940.6
154.12286	1493.5
155.08525	5096.4
155.1053	791.1
156.06512	1781.8
157.10107	12831.8
158.02711	5559.0
158.06985	855.5
158.08148	17436.2
158.10364	922.8
159.08081	1700.0
159.11681	21206.7
160.12004	3044.3
161.09572	4349.5
161.13255	15346.4
162.13539	1065.4
163.11139	7872.8
163.14822	7243.2
164.06975	1119.7
165.09064	1009.2
165.12741	1667.8
166.07199	744.5
166.08577	1241.0
167.08781	1558.4
168.10266	1160.3
168.13751	914.8
169.10123	17345.8
170.09967	33252.6
171.10228	1164.3
171.11679	18564.9
172.09645	1052.3
172.11896	3572.4
173.05995	798.2
173.09586	3022.7
173.13258	15418.9
174.13602	1269.9
175.11162	4673.3
175.14781	10137.5
177.12743	6908.1
177.16335	4417.5
179.10477	810.0
179.14291	1446.8
181.10172	3026.0
183.11681	14438.1
184.11618	5021.0
185.09613	1153.7
185.1322	12662.6
186.09117	928.0
186.13574	1292.8
187.07867	6414.6
187.11166	1682.5
187.14806	9821.4
188.10794	892.6
188.15204	1080.2
189.1122	1107.7
189.12766	5275.0
189.16316	6885.3
191.10683	1184.8
191.14261	1561.9
191.17924	989.3
195.10002	1310.2
195.11682	8433.8
197.09863	849.4
197.13263	18816.6
198.13411	1840.6
199.14807	14310.6
200.15096	1192.9
201.12698	1027.8
201.1637	25187.2
202.16751	3462.7
203.14314	1684.9
203.17923	5164.4
205.15894	1690.2
207.11765	965.9
207.13762	1051.8
209.13298	8952.5
210.11261	853.2
210.13544	1108.7
211.14812	15386.7
212.12874	1188.3
212.15132	1600.5
213.16359	13281.3
214.08862	1796.2
214.14529	1793.6
214.16475	1424.2
214.18076	4366.6
215.14325	3844.0
215.17944	19146.7
216.10526	196703.7
217.15842	4089.9
217.19466	3372.0
219.17497	1157.2
221.13255	1173.8
223.14836	9826.3
224.15079	1230.6
225.16379	17733.2
227.14436	1262.5
227.17953	8186.7
228.1055	5104.0
228.18123	1304.7
229.15936	9512.7
229.19475	7093.2
230.12071	57918.3
230.19838	1264.1
231.17381	4240.5
237.16368	4956.9
238.14348	1448.9
238.16542	836.7
239.17938	7185.8
240.10562	1638.9
240.18478	855.4
241.15988	1347.0
241.19533	5930.4
242.12041	8116.9
242.19826	1103.4
243.1741	6823.9
243.21152	6332.0
244.13647	7402.1
245.18988	5037.2
249.16386	4630.4
251.17955	33557.8
252.15831	2669.0
252.18388	6258.9
253.19495	21537.4
254.19872	4782.0
255.17577	1657.5
255.2104	3341.9
257.18988	4182.4
259.20737	1168.8
263.18118	1605.5
265.15753	854.1
265.16638	967.9
265.19461	11021.8
266.17365	1245.0
266.19992	1337.1
267.21121	3742.2
269.19012	12267.0
270.19507	1575.6
271.20575	13259.8
272.20953	1751.2
273.18652	1461.4
273.21927	996.5
274.10788	1108.9
276.12653	5169.7
277.21796	1704.5
278.17407	1214.7
279.21057	20810.8
280.21478	4967.2
281.22717	6122.5
283.20572	3218.4
284.13095	897.6
284.1655	1236.8
285.22272	3558.1
286.18927	893.2
287.20178	10391.5
288.1264	3623.9
288.20374	1630.5
289.21637	2836.5
291.21164	1587.5
292.11874	4906.3
292.19281	1022.6
293.21347	3370.2
295.24341	1616.6
297.22141	16322.6
297.25433	1048.1
298.22449	5350.8
299.05997	1334.1
299.23788	3299.8
300.12558	1650.6
301.21835	1519.9
301.25183	949.3
302.14102	9405.9
303.23151	1434.8
304.1915	1683.6
305.22601	4279.3
307.20847	1001.3
309.22287	1190.2
311.23807	4861.6
311.27048	803.1
314.14374	1610.5
315.23297	2804.1
317.24866	1841.8
318.20743	1849.0
319.24261	4086.3
321.25754	19274.1
322.26251	4849.5
323.2355	7191.4
324.24026	1009.5
337.25192	5762.6
339.26807	26236.9
340.27203	9120.0
341.27728	999.2
351.30914	1053.7
352.19116	1073.9
352.23087	3658.7
355.20203	2843.4
359.2598	3400.0
361.24515	1447.3
361.28864	23777.4
362.29306	6183.0
369.19699	1221.6
370.20435	4094.0
370.24323	14864.2
379.29959	54760.9
380.22885	1812.7
380.30304	15511.4
395.15665	871.3
396.22189	1023.6
397.19815	2843.9
397.3107	44964.8
397.36032	1540.0
398.23581	4560.8
398.31497	10833.7
414.19391	4202.9
414.23074	5529.3
414.30252	64045.3
415.20911	97640.1
415.32013	56723.0
416.25015	68355.8
416.32394	8424.7
417.22818	11714.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KM
PEPMASS=415.321378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.0422; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465503, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KM
SCANS=2536
ADDUCT=[M+H]+
EXACTMASS=414.314077850663
FORMULA=N/A
SPLASH=splash10-001i-2893100000-d8ce6e648e80b8051b12
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01855	3653.9
55.0526	927.8
55.055	15954.2
56.05027	1351.7
57.03423	1973.8
57.07062	6287.0
59.04981	2063.5
61.01138	1101.1
62.06044	738.2
65.03921	900.0
67.05164	968.2
67.05493	21889.9
69.03417	2903.1
69.06705	1423.1
69.07055	27968.1
70.0658	6426.4
70.0737	1290.0
70.20042	4362.0
70.20458	1637.4
71.04974	12608.7
71.08591	5553.8
72.08114	4133.2
73.06514	1359.9
74.00676	974.2
74.06065	1468.1
74.09711	831.1
76.0397	3274.7
79.05095	908.5
79.05479	12380.8
80.05833	817.9
81.03431	1444.8
81.07047	53389.7
82.07365	3637.0
83.04959	8682.4
83.0815	1412.9
83.08608	28954.0
84.08128	8198.0
84.08905	1042.1
85.01092	1043.3
85.06044	1282.1
85.06532	33903.9
85.10168	1506.4
86.00639	1646.0
86.06004	1240.4
86.09707	7383.1
87.04441	4279.8
88.02177	4619.4
89.0546	944.7
89.06017	36216.8
91.05476	11748.6
93.07034	35149.5
94.0735	1977.9
95.04942	4835.3
95.0798	1548.7
95.08598	59543.2
96.08916	3554.2
97.01136	898.8
97.06522	10503.1
97.10171	12955.5
99.0264	3175.2
99.04398	1842.8
99.08083	21148.0
100.02205	2785.0
100.0843	1120.9
101.06002	5364.8
102.0552	5748.5
105.06319	987.7
105.07024	24918.8
106.0732	1528.5
107.04921	5028.0
107.08589	44764.9
108.08106	1496.7
108.08881	1919.7
109.06481	5454.3
109.10154	78750.6
109.10807	1126.5
110.10474	4931.8
111.04451	1086.4
111.0809	8836.8
111.11736	6777.4
113.04218	964.7
113.05984	3918.5
113.09628	7922.2
115.07535	4245.1
116.07062	1489.2
117.06995	5716.2
118.08647	1392.7
119.08582	29030.8
120.06604	5910.0
120.0807	3450.2
120.08846	2144.3
121.06493	4935.0
121.1014	39137.0
122.10444	4201.5
123.08098	6406.9
123.11707	18312.4
124.07601	6396.8
124.08377	1244.6
125.0598	2050.7
125.09638	17053.4
126.09144	10218.2
126.12769	1668.9
127.05785	926.3
127.07522	1616.2
127.09678	789.4
127.11198	38511.8
128.11522	2885.4
129.06992	6934.5
130.04999	1106.8
130.06531	4090.8
130.08629	4147.8
131.07059	3094.8
131.08557	18245.1
132.01155	26837.7
132.08928	1805.9
132.10176	919.6
133.0648	2043.3
133.08615	18186.7
133.10114	29017.7
134.10468	3363.7
135.08089	5840.0
135.11693	31200.0
136.12047	1787.8
137.06052	2842.8
137.09602	4682.8
137.13298	7509.0
139.07565	1680.4
139.11168	5418.5
140.14354	1051.2
141.07291	5703.8
141.09105	6085.2
141.12743	3153.4
143.08554	22819.6
143.10683	9912.0
144.08879	1652.1
145.06567	909.3
145.1012	49245.5
146.0274	1134.6
146.1044	5220.9
147.08031	4649.3
147.10535	1385.4
147.11685	31756.5
148.07411	1158.9
148.11981	3943.9
149.09608	9849.9
149.13251	20750.8
150.13614	1728.5
151.07552	4580.6
151.11145	4763.3
151.14851	1111.8
153.09161	1236.8
153.12703	3510.2
155.08601	10811.4
155.10693	1735.2
156.08479	1715.0
157.10133	23437.5
158.02682	4591.4
158.0811	1454.8
158.09982	7375.2
159.08038	1616.4
159.10176	5198.1
159.11661	33938.9
160.12068	3783.8
161.0963	6770.6
161.13252	25367.1
162.09052	1387.2
162.13599	3545.3
163.07516	1413.5
163.11133	9583.5
163.14815	12004.8
164.0703	848.8
165.09076	3655.1
165.12712	6454.1
166.08655	4069.6
167.08682	3883.6
167.10661	1397.2
167.14325	2025.6
168.10176	6474.9
168.13812	1335.5
169.10117	31914.8
170.10118	9998.4
171.08237	1002.6
171.10207	1238.4
171.11679	26912.6
172.12004	1843.5
173.09589	4059.3
173.11774	1585.1
173.13257	28598.2
174.05698	1104.7
174.13623	1541.2
175.07492	1218.7
175.11153	6805.2
175.14815	19156.1
176.15158	1500.4
177.09146	1619.0
177.11194	4860.0
177.12767	6405.7
177.164	1899.3
179.14322	5657.3
180.10136	8299.4
181.10135	8970.3
181.12225	1856.9
182.1004	1768.6
183.1008	1027.8
183.11684	28309.3
184.11554	41483.9
185.09688	1702.2
185.13257	25837.8
186.13551	4916.5
187.07896	10729.4
187.11203	5233.3
187.14844	16063.4
188.07346	3765.5
189.09055	3044.8
189.11182	2928.5
189.12782	5329.9
189.16406	8678.6
191.10678	3821.9
191.14313	1653.1
193.12195	3236.3
193.15829	2960.8
195.1169	18328.6
195.13457	1332.8
196.12103	1984.0
197.13286	27832.5
198.13564	4896.1
199.11226	1105.5
199.14832	24171.5
200.15129	4275.9
201.09262	1081.4
201.12737	3792.9
201.1637	29708.2
202.08949	14684.7
202.16719	5255.5
203.14371	5662.8
203.17958	14108.3
204.10519	1876.2
205.15883	4817.3
206.0808	2857.1
207.11758	3092.7
207.13733	1855.6
209.13277	19802.7
210.13712	5134.5
211.14845	51129.6
211.16298	983.9
212.15146	7556.5
213.1286	1641.7
213.16406	25360.7
214.14389	10317.6
214.16681	3498.3
215.14455	8152.8
215.17915	12707.1
216.08415	1213.0
216.10542	53349.7
216.12691	1068.7
216.14691	903.6
216.18423	1060.7
217.15919	5215.7
217.19568	3278.5
218.08034	1091.9
218.16103	1012.5
218.19867	843.3
219.13818	3080.6
219.17424	3871.6
220.09804	1155.7
221.13258	5280.7
221.1541	3656.4
223.14867	17070.3
224.1106	8846.1
224.15121	1166.7
225.16385	29362.7
226.16727	5535.7
227.1443	1803.9
227.17924	15430.9
228.10545	25760.4
228.12563	1170.9
228.18228	1533.5
229.10925	3465.8
229.15948	8529.7
229.19519	3582.6
230.121	303922.1
231.11472	1514.5
231.17487	4974.8
233.15454	1272.3
233.18896	928.5
235.14809	4133.9
235.16841	2470.2
237.16402	10731.4
238.16832	1087.2
239.18051	12147.9
240.18367	1943.6
241.15887	4588.7
241.19565	11702.2
242.12088	44071.5
242.19861	3365.9
243.17345	7027.5
243.21095	4284.0
244.13676	11123.7
245.15295	1643.6
245.19081	2041.5
246.11337	1660.6
247.16963	3135.8
249.16335	10008.2
250.16768	1578.5
251.1794	68250.4
252.18375	12420.7
253.19508	58190.8
254.12186	1245.4
254.19859	12596.1
255.17555	2751.9
255.21066	14110.3
256.09845	922.8
256.13651	2022.2
256.21442	3912.6
257.1911	4441.1
257.22824	3231.3
259.16983	1127.4
259.20435	1747.2
263.18045	6531.8
264.18469	1357.6
265.19562	11777.1
266.19833	1836.2
267.17542	5073.0
267.21008	8456.7
268.21548	1504.2
269.19	28949.7
269.22375	2651.8
270.11655	8958.5
270.14545	995.1
270.19354	6294.4
271.20575	37640.6
272.2092	7984.6
273.12234	1093.1
273.1853	1224.5
273.2225	3070.3
274.11026	4054.9
274.18848	988.6
275.2023	3214.8
277.19412	11113.8
277.22189	1098.5
278.19995	1425.2
279.2103	25972.1
280.21402	6395.7
281.19446	1614.3
281.22635	17435.4
282.11511	1079.0
282.23035	3234.2
283.1445	1502.0
283.20624	6166.4
283.24161	4175.5
285.18784	1596.9
285.22162	8022.5
285.25098	1172.6
286.22208	1153.8
287.20084	21028.1
288.09607	969.4
288.1264	61195.0
288.20288	3488.5
289.12573	3028.5
289.15521	1221.5
289.21631	3426.0
290.10236	16759.1
291.10736	1984.3
291.13474	4667.4
291.20987	6712.3
292.11804	8186.0
292.21524	1186.7
293.22864	23264.6
294.23151	4971.1
295.20837	1373.6
295.24194	7027.0
296.246	1660.0
297.22156	41353.5
297.25525	3087.3
298.22449	10314.1
299.20383	1397.3
299.23517	6963.1
300.12582	13207.0
301.13046	1640.8
301.21707	3905.4
302.14215	8738.1
303.23212	1899.8
305.22687	11979.1
306.23114	3374.8
307.24207	1964.0
309.22101	1971.4
309.25687	1078.3
311.23682	21140.1
312.24039	3706.4
313.21759	1220.4
313.25183	1565.1
314.14322	1057.1
315.233	3028.6
318.24142	979.2
319.24176	10208.2
320.24585	1569.5
321.25827	7152.8
322.26395	3294.7
323.23807	18102.8
323.27393	2169.7
324.24274	3100.1
325.25473	1640.2
327.23196	1105.1
329.24826	4911.9
335.27441	1678.5
337.2525	16530.8
338.25714	4763.3
339.2702	7390.1
340.27197	1954.5
341.24734	3825.7
349.2883	1324.4
351.26859	1212.3
351.30542	1518.4
352.23279	1980.3
355.26404	1315.9
356.17599	1004.5
359.25961	1994.3
361.24738	2350.9
361.28891	52917.6
362.29251	16774.3
367.30087	3499.0
370.24368	1637.6
379.22519	2420.0
379.2608	3464.0
379.2998	143394.0
380.22946	1103.1
380.30383	37273.6
385.31183	3212.9
396.22107	3740.5
396.297	4705.9
397.20178	4077.3
397.22546	1210.6
397.31094	112261.6
398.23703	6789.9
398.31473	29445.6
414.18103	1657.8
414.22241	8414.6
414.26633	5163.1
414.31122	7493.2
415.20782	44684.1
415.32199	116362.7
416.20349	14964.8
416.24619	37039.4
416.32611	28312.4
417.22998	1236.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KN
PEPMASS=415.321496
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.0423; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KN
SCANS=2537
ADDUCT=[M+H]+
EXACTMASS=414.314196267733
FORMULA=N/A
SPLASH=splash10-0api-3931000000-dbd2b95aebb43cad9df0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.30994	721.8
55.05478	3465.1
57.03395	959.4
57.07044	1857.2
58.51382	756.1
64.84711	673.8
66.49033	709.8
66.53108	653.8
67.05466	7742.4
68.86435	761.8
69.07029	12953.9
70.06554	3308.0
71.04958	5592.1
71.08593	1970.8
71.77355	753.5
72.08118	1483.4
79.05456	5643.9
81.07018	23698.0
83.04942	4277.2
83.08575	6345.1
83.74328	688.0
84.48339	711.0
84.81056	741.2
85.06506	6850.4
86.09668	3953.3
91.05435	5266.2
91.63101	771.8
93.07004	12997.3
95.04925	1973.1
95.0857	19184.1
96.08916	1682.9
97.06512	7422.1
97.10144	3861.9
99.04444	1323.5
99.08067	10484.9
101.05998	5402.4
102.99606	806.4
104.40054	666.1
105.07022	9096.6
107.04944	4142.2
107.08585	21643.7
108.08913	1330.4
109.06509	5202.0
109.10159	26280.4
110.1047	1134.7
111.04443	1250.8
111.08108	3072.6
113.06014	1431.3
113.09645	1454.1
115.07579	5279.8
116.07086	987.6
117.07037	1772.3
119.08596	17438.1
120.0812	898.1
120.08897	1041.4
121.06519	3208.6
121.10166	16521.6
123.08092	9311.9
123.11727	8294.6
125.09676	7708.3
126.02272	5687.9
127.0212	812.8
127.11244	5646.8
129.09146	1063.6
129.23949	836.2
131.08626	6653.6
133.0658	1090.4
133.09711	1149.6
133.10173	20047.8
134.10497	1153.6
135.08116	4337.4
135.11745	12187.4
137.06032	1686.8
137.09677	4438.4
137.13319	1048.3
138.35339	765.4
139.07581	1494.0
139.11238	1306.9
142.51561	856.0
143.08598	4370.4
143.10722	1689.9
145.10176	13517.7
147.08083	3424.6
147.11743	15576.6
148.12083	1235.2
149.09639	6732.9
149.133	7463.5
151.07579	1779.7
151.11214	3631.8
153.09148	1242.8
155.08589	1472.6
155.10728	1239.3
157.1015	8791.9
158.10483	1121.0
159.11722	19156.1
160.12035	3611.7
161.09636	5291.1
161.13268	19342.0
162.13632	1486.4
163.11197	4557.2
163.14856	4152.6
165.1283	1848.4
167.07089	6470.9
167.10693	1199.5
168.10306	981.1
169.08643	1198.9
169.10168	1787.7
171.11719	10024.9
173.09665	1546.4
173.13322	10497.8
175.07597	856.7
175.11217	4169.3
175.14879	4744.0
177.09184	1503.6
177.12788	1913.9
177.16449	1154.6
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179.14383	1387.8
180.10252	5767.1
181.05008	1662.3
181.10165	970.1
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183.11739	3948.8
184.91043	793.9
185.13335	8681.3
186.13612	895.3
187.14902	4595.8
188.1521	894.5
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199.11319	787.3
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201.1647	6422.2
203.14398	2976.1
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205.15857	891.8
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211.14903	5093.2
213.16469	5626.6
215.10796	960.1
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215.17975	3121.6
217.08589	902.0
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219.13826	918.5
221.15448	1024.3
225.16435	4232.4
227.14365	1399.4
227.18001	3914.7
227.69127	929.4
229.15891	8718.2
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230.16293	1232.5
231.17474	1564.3
233.11752	1527.7
235.13351	1558.6
237.14883	1597.4
237.16405	1759.2
239.17992	3664.6
241.15936	1161.3
241.19518	1143.1
243.1748	5395.4
250.69891	811.8
251.17986	2843.4
252.1832	911.7
253.19577	12350.5
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255.21104	6864.8
256.21497	1209.6
257.19006	4151.4
259.16946	1018.0
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265.78131	915.0
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269.19025	6174.1
269.22681	1165.4
270.19357	1048.1
271.20596	15968.8
272.20865	1012.6
273.22205	4063.6
275.16458	6375.0
278.24802	1741.3
279.21158	1027.8
281.22742	876.0
283.24246	1570.8
287.20114	1098.8
287.23669	1903.0
289.21671	1844.6
290.10263	13463.3
290.1391	1761.0
291.10583	1536.4
293.22525	935.5
297.22327	2183.5
299.23825	1466.1
301.21573	1197.7
304.47729	779.8
305.22922	739.8
305.24838	5716.1
306.25183	1093.3
311.23831	1335.8
315.19696	1241.2
317.21133	5403.0
321.22189	1067.9
323.23923	914.5
325.25302	1138.3
329.15759	1644.4
335.22141	1422.6
375.21451	7351.1
379.30035	7074.4
380.30466	3079.5
381.27893	884.8
381.31531	6317.9
397.31024	11414.8
398.31433	6390.1
399.18399	1918.6
399.29071	1141.7
399.32669	5189.7
415.29025	1444.4
415.32123	29338.3
416.32352	12779.7
417.33746	4218.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KO
PEPMASS=415.321604
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.0424; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KO
SCANS=2538
ADDUCT=[M+H]+
EXACTMASS=414.31430429
FORMULA=N/A
SPLASH=splash10-0v6r-0894100000-184782bb3adaa94bfff6
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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157.1035	672.0
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159.11713	628.0
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543.29102	120.0
603.01935	116.0
606.29803	120.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KP
PEPMASS=415.321854
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.0427; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KP
SCANS=2539
ADDUCT=[M+H]+
EXACTMASS=414.31455379732
FORMULA=N/A
SPLASH=splash10-014j-3954200000-e87dbc7685f14ccab475
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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60.04504	819.8
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67.05148	735.6
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68.05811	967.9
69.03408	1780.2
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70.06572	13792.6
71.04983	9962.7
71.06932	1083.6
71.08604	6880.6
71.84952	710.6
72.08132	8128.5
73.02896	871.3
73.06538	956.7
74.00645	1182.1
74.0604	1513.2
76.02198	1243.6
76.03963	879.1
79.05476	14582.5
80.05041	745.2
80.05804	794.3
80.49029	709.0
80.65101	739.7
81.07039	46327.0
82.06586	780.0
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83.04956	4819.3
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84.08133	11050.1
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91.0546	11246.9
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120.08085	5760.7
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211.14809	16427.1
212.15129	4589.3
213.09489	1788.3
213.12779	1796.5
213.16351	14600.9
214.08859	1251.6
214.16725	4335.1
215.14346	6714.3
215.17978	9617.6
216.10271	1239.9
216.18336	1786.8
217.10352	1030.8
217.12225	3036.0
217.15872	7713.3
217.19514	4888.4
219.13768	967.6
219.17464	3599.9
220.09825	1054.6
221.13394	1728.0
221.15413	4754.2
221.19141	1342.9
223.07973	1112.0
223.13007	1168.9
223.14854	7064.8
223.16833	1560.0
224.15266	1130.5
225.12952	1128.2
225.16389	14461.2
226.16792	1409.7
227.14322	5832.0
227.17924	9571.9
228.10526	25691.1
228.14099	1306.0
229.10745	4236.2
229.13414	2896.7
229.15793	11460.7
229.19481	3931.6
231.11345	1452.0
231.13638	935.5
231.17429	3811.7
231.20982	1100.7
232.09671	1406.6
235.14742	1068.0
235.16924	3961.0
237.12936	1864.0
237.16357	5230.3
238.12727	922.4
239.18018	7941.1
240.18216	1100.0
241.15916	4360.7
241.19478	7345.1
242.04848	1286.1
242.12126	10556.9
242.19797	986.7
243.15047	801.4
243.17424	5383.8
243.21141	1280.0
244.1369	1758.1
244.1783	982.1
245.15352	8290.2
245.18959	3721.2
247.1691	4592.0
249.16298	3963.0
251.17941	15757.3
252.18352	3342.7
253.19501	25875.3
254.12114	3302.0
254.19841	7822.7
255.17328	4300.2
255.2108	16553.5
256.13684	7175.0
256.21341	9030.0
257.19016	4316.8
257.22324	1482.5
258.1926	1363.4
259.09979	5998.7
259.16998	1139.6
259.20563	3940.9
261.1857	1785.0
263.16394	3095.1
265.1954	4662.1
267.17471	4915.8
267.21091	7825.5
268.21173	1023.5
269.10464	985.3
269.19028	15899.0
269.22421	1609.5
270.15195	941.0
270.19324	5250.6
271.14392	1328.2
271.20575	19448.2
272.20914	3665.6
273.18558	2915.8
273.2215	3458.2
274.11038	5456.8
275.17456	1156.1
275.20102	5221.6
276.12744	3386.6
277.19333	3744.0
277.21835	13858.1
279.21057	4763.2
280.215	1363.9
281.19229	1409.7
281.22617	9024.9
282.2301	1859.1
283.20581	4528.8
283.242	6516.5
284.13174	1623.3
285.18976	1366.5
285.22159	7715.1
286.18912	1362.9
286.22244	1035.0
287.11685	1059.1
287.20056	26968.1
288.12512	9743.7
288.20477	4447.2
289.1207	9264.1
289.1557	3346.3
289.216	3266.5
290.10242	5838.3
291.10568	1293.2
291.1351	3198.5
291.1731	1508.1
291.20996	3477.8
292.11829	7756.1
293.18115	1901.7
293.21274	10860.9
294.22705	1589.6
295.20255	2176.7
295.23163	1326.2
297.22165	10882.5
297.25302	1408.6
298.22427	3451.7
298.25961	1110.1
299.13947	4305.4
299.20337	1616.4
299.23715	8576.7
300.12689	6657.6
300.24023	1149.3
301.15622	6878.1
301.21622	3645.9
302.14175	75021.2
302.2186	1418.0
303.23251	4164.4
305.22592	4189.9
307.17245	1005.9
307.24167	2896.1
309.18738	1867.9
309.22162	3237.5
309.25546	1363.1
310.18402	930.0
311.23676	21015.0
312.23984	4159.2
313.21576	3031.1
315.19901	1018.5
315.23135	6728.4
316.15802	3528.9
317.24765	4680.8
319.24164	3764.2
321.25958	2364.0
322.26248	939.2
323.23819	5503.2
323.27271	1324.6
324.23975	1220.3
325.18185	4289.5
325.21796	1691.3
325.25259	1799.9
327.23224	2777.2
327.26855	1143.4
328.15811	1180.4
328.23422	1047.9
329.24704	5106.8
331.24664	1441.9
333.25967	1689.0
335.27365	1049.5
337.2529	5289.4
339.26901	3315.5
340.27261	1105.9
341.24847	5470.1
342.17877	1891.3
343.22571	1243.2
351.18359	1571.4
351.26617	1331.9
351.30515	1266.7
352.23032	1814.9
353.28714	980.2
355.26297	1695.1
356.1857	4434.2
361.24289	3101.7
361.28851	15882.6
362.29065	3496.5
369.19183	9786.0
369.31561	3125.9
370.19809	1120.6
370.24091	6910.6
370.31717	1195.4
378.28098	1913.3
379.26257	3314.4
379.29962	69955.5
380.22562	1355.3
380.30371	17873.6
387.32559	1472.6
396.22348	6499.9
396.29605	16844.4
397.19318	5705.1
397.31052	135132.7
398.16971	847.8
398.18933	1057.7
398.23819	14235.7
398.31451	33000.7
414.22403	16212.4
414.29318	5009.0
414.33633	12595.0
414.68381	932.7
415.2052	52411.6
415.25821	4471.2
415.3215	79746.0
416.19839	62978.9
416.24634	53721.3
416.32642	14275.0
416.35233	12020.9
417.20105	3412.1
417.22305	3599.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KQ
PEPMASS=415.321869
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.0427; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KQ
SCANS=2540
ADDUCT=[M+H]+
EXACTMASS=414.314568896484
FORMULA=N/A
SPLASH=splash10-0032-3953200000-96115239a64c53980d95
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.97487	648.1
55.01853	1082.7
55.05502	8959.6
56.05018	1132.1
57.07052	3127.8
57.97149	740.2
59.04987	779.4
67.05491	9924.3
68.83884	667.4
69.03403	833.8
69.07049	14782.0
69.64656	6709.7
70.0658	5401.9
71.04976	9723.6
71.08624	6262.4
72.08128	1414.8
79.05485	6079.5
81.03379	992.8
81.07042	29331.8
82.07382	1008.6
83.04958	3273.9
83.08608	15552.3
84.08102	4680.5
84.48126	678.9
85.06526	5672.3
86.00623	1404.0
86.09673	4036.9
87.04453	1358.7
88.03965	791.7
88.97854	705.1
89.06033	6922.8
91.05468	5190.9
93.07034	16270.4
95.04965	6593.8
95.08598	33267.4
95.09218	1103.8
96.0892	1709.8
97.01104	913.7
97.06488	4856.3
97.10152	5700.0
99.04427	655.5
99.0809	10836.2
101.05982	1306.6
102.05515	1146.9
105.07026	11160.1
107.04916	1320.2
107.07905	1140.2
107.08578	22939.9
108.08131	1234.0
108.08878	1418.2
109.06488	4045.3
109.10148	41335.4
110.07159	873.1
110.10435	3798.9
111.04375	1115.8
111.08067	7615.6
111.11676	1632.7
113.04238	784.5
113.09621	2757.6
115.07547	3131.0
117.06984	4596.1
119.07861	980.4
119.08575	18779.3
120.01094	1061.5
120.06569	1686.7
120.08086	2615.2
120.08875	2551.1
121.06457	3099.1
121.10139	21398.9
122.10432	1447.3
123.0807	7518.7
123.11691	9589.2
124.07557	1307.0
125.05945	1437.4
125.09599	7369.5
126.0547	912.6
126.09161	10117.3
126.12781	1114.9
127.07523	814.8
127.11192	36972.3
128.07072	959.3
128.11531	3116.7
129.07004	1432.6
130.08687	875.7
131.08556	11540.6
132.01152	13774.4
133.06505	878.6
133.08591	1560.2
133.10124	16618.0
135.0804	5062.9
135.11668	15032.7
136.12038	778.6
137.05968	1326.4
137.09593	4262.2
137.132	4080.5
138.09039	767.7
139.05803	827.0
139.07518	1191.6
139.1118	2579.5
141.05389	728.2
141.07202	867.5
141.0905	1631.6
143.08562	7812.3
143.10689	1462.7
144.08913	825.5
145.10121	28324.0
146.02628	1112.9
146.10451	3195.1
147.08052	4461.8
147.11691	14486.2
148.12029	883.4
149.09633	7525.3
149.1326	13046.1
150.09082	879.9
151.07542	2328.4
151.11197	5832.3
151.14745	1103.5
153.1272	2873.4
155.08511	3952.2
157.1012	14098.9
158.02661	4774.9
159.07944	1291.8
159.11673	22499.7
160.11949	1439.3
161.09589	5151.0
161.13237	12691.1
163.11171	7808.3
163.1488	5218.9
165.09042	1736.4
165.12712	3116.1
166.08577	1471.7
167.08638	1153.8
167.14297	861.8
168.08496	1044.5
168.10152	5083.2
169.10101	8819.6
169.1219	953.9
171.11635	10952.7
173.09477	1277.5
173.11911	943.5
173.13242	13598.6
174.05782	1397.6
174.13568	1136.3
175.11174	5219.5
175.14824	7256.3
176.15045	874.7
177.09004	879.8
177.12708	3300.8
177.16379	1244.1
179.10637	1622.2
179.14262	2840.6
180.10222	1147.8
181.10083	3167.3
181.12155	1481.8
182.09937	864.0
183.08391	897.3
183.10182	2123.7
183.11647	11211.1
184.11771	1486.0
185.13281	13408.5
186.13542	1436.1
187.0786	8007.9
187.11119	2790.3
187.14807	11764.7
188.07234	805.9
188.15114	1546.3
189.12672	1464.2
189.16319	4872.1
191.1064	1674.5
191.14346	1324.8
191.18045	825.4
193.12125	1277.8
195.0834	1181.0
195.11642	4676.0
195.13589	1363.3
196.11948	951.5
197.13254	12601.4
198.1499	935.3
199.14838	13193.4
200.15126	1611.2
201.1274	1760.7
201.16373	11359.2
202.16724	1371.9
203.14247	1281.7
203.17892	3252.0
204.10402	864.7
205.12201	1293.9
205.15883	1280.8
209.0997	840.6
209.13371	6291.4
209.14937	1067.0
211.13292	803.0
211.1485	11480.4
212.15108	1120.5
213.12766	1085.3
213.1638	11051.0
214.08969	15708.6
214.14328	6947.2
214.1646	2365.3
215.14346	7358.2
215.17929	5701.0
216.10353	874.2
217.12177	896.6
217.15839	4616.9
217.19528	1397.0
218.15915	771.6
219.13901	1206.5
221.13206	1331.7
221.15208	1738.5
222.11243	889.3
223.13071	2882.1
223.14799	4706.9
225.16391	14408.3
226.1664	1294.6
227.142	4309.7
227.17923	5969.7
228.10464	6821.6
228.18294	1375.9
229.07379	3573.4
229.10782	993.5
229.15892	12253.1
229.19412	1727.6
230.12094	35593.6
230.16127	998.0
231.17371	3498.5
235.14815	986.1
235.16946	1507.7
237.16304	4189.6
238.1673	926.8
239.18031	6644.5
241.15852	3606.3
241.19437	2970.8
242.12013	3621.9
243.1741	5340.9
243.21066	1360.7
245.1545	7510.5
247.16847	2932.1
249.16283	4246.0
250.1664	1235.8
251.17955	10542.7
252.18274	4454.5
253.1703	898.9
253.19531	13502.7
254.12079	2859.1
254.1981	1335.0
255.17502	1075.1
255.20978	7548.5
256.13599	2828.0
256.21274	1108.6
257.19049	5568.2
259.09857	1183.0
259.16824	1559.7
261.18463	1293.2
261.22052	808.1
263.16342	1365.1
265.194	4423.0
267.17398	3848.9
267.20911	3081.5
268.17633	1063.6
269.18878	9479.3
269.22025	2001.7
270.15463	844.9
270.19229	1664.6
271.20554	9041.8
272.20789	1282.3
273.18527	975.3
273.22043	4585.1
274.10849	1137.7
275.2005	6286.0
276.12799	933.1
277.19131	1646.7
277.21771	1681.3
279.21008	6885.9
280.2149	983.9
281.19455	1122.9
281.22577	5263.7
282.22925	841.3
283.20438	3040.7
283.24063	1106.4
285.185	2903.9
285.2197	1546.7
286.11133	1253.8
286.18765	1078.4
287.19925	4413.9
287.23367	1504.9
288.12619	1267.3
289.12006	797.6
289.15643	796.5
289.21445	1664.5
290.10065	2833.7
291.13385	1596.9
291.20984	1771.1
293.20782	16237.7
294.21457	3458.1
295.20187	853.4
296.21017	885.3
297.22122	9399.2
298.22507	1112.6
299.20218	916.0
299.23547	3331.4
300.12711	9281.2
301.12802	989.7
301.21765	847.0
302.14218	24684.9
305.22501	3303.4
307.1723	1171.8
309.22015	2561.2
309.25574	1443.7
311.23727	6087.5
313.21609	1408.6
313.25305	941.0
315.23154	2830.9
316.15616	874.4
319.24109	1267.0
323.23639	4415.4
325.18121	1528.5
325.25192	877.0
329.24536	1145.2
333.17236	1350.8
337.25037	3189.2
339.26764	1656.1
350.22086	1284.5
351.26648	2108.9
351.30417	4860.0
358.24396	1399.1
361.2373	3169.6
361.2879	10399.2
362.2908	1776.8
369.31287	3559.5
370.24075	2932.6
378.28809	1446.1
379.2995	61400.4
380.30215	14954.8
387.32172	1042.0
389.45938	783.4
396.22104	7291.1
396.29703	5066.9
397.31091	63866.0
398.23764	7532.8
398.31454	16878.5
414.22678	9098.5
414.34106	43646.5
415.20193	12694.9
415.25259	9009.4
415.32193	56813.0
416.19754	7217.1
416.24884	25912.9
416.32465	15033.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KR
PEPMASS=415.322099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.0429; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O); spectral match to CCMSLIB00005465503, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KR
SCANS=2541
ADDUCT=[M+H]+
EXACTMASS=414.314799065144
FORMULA=N/A
SPLASH=splash10-00ls-3952300000-1983be3531bcbd20f352
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.40113	632.4
55.01874	675.8
55.05507	8449.8
56.95722	649.5
57.03431	1255.7
57.07056	3479.5
61.01134	886.9
62.06039	944.8
67.05169	871.1
67.05492	16166.2
68.18588	667.3
69.03394	803.7
69.06705	854.8
69.07056	14879.7
69.61697	7487.5
70.06572	1448.9
71.04969	3552.2
71.08602	918.0
76.02192	724.0
76.03982	1470.1
78.04745	622.1
79.05473	8947.1
81.07046	47705.2
82.07381	1503.0
83.04967	6212.6
83.08604	15349.7
84.08136	5696.6
85.0111	786.3
85.06528	9792.7
86.00636	3460.6
86.06068	1025.8
86.09667	2965.4
87.04428	1052.3
88.03985	818.7
89.06026	7563.0
91.05465	6626.1
91.05939	776.1
93.07036	24493.9
94.07347	903.5
95.04942	1813.9
95.08598	37268.2
96.08928	3096.9
97.01117	790.6
97.06507	6447.7
97.1017	7086.7
97.60469	809.9
99.08096	7134.9
101.06002	3992.1
102.05535	1390.4
105.07024	16095.4
106.07346	1227.6
107.04966	5588.0
107.07904	1379.9
107.08587	28390.0
108.089	1611.7
109.0649	1257.5
109.10151	48100.8
110.10466	3502.1
111.04409	939.3
111.08073	5194.3
111.11669	3014.3
112.0759	12675.2
113.05987	1253.7
113.09634	1506.3
115.0753	1823.7
116.07076	789.2
117.07007	1836.7
119.08582	19157.9
120.06577	1164.3
120.08112	1047.2
120.08913	1265.0
121.02847	1683.2
121.06483	3301.6
121.10144	19511.7
122.02675	1040.0
122.10465	1632.5
123.04424	915.0
123.08038	6284.3
123.11688	12627.3
124.07553	997.4
124.11199	1151.4
125.09649	7676.6
126.09125	3805.8
126.12783	5157.5
127.11217	5686.7
129.06934	1599.7
130.08693	725.2
131.07069	1484.1
131.08562	12939.0
132.00197	1414.2
132.01154	34263.7
132.08852	1219.7
133.0858	3979.7
133.10124	19781.6
134.10487	1028.4
135.08017	3622.2
135.11696	17290.0
136.12051	900.1
137.09622	3811.8
137.13255	3163.0
140.07008	1024.5
141.07294	1668.1
141.09056	2880.7
143.08559	9687.6
143.10661	1331.0
143.94986	666.3
145.10124	34157.8
146.10455	4037.5
147.10561	900.2
147.11697	21080.1
147.42564	1011.6
148.12054	1795.3
149.09618	3480.8
149.13243	14496.7
150.13594	1482.6
151.11156	3873.0
153.12688	828.1
155.08536	6727.4
157.10123	30733.5
158.10452	1713.2
159.10353	1344.4
159.11694	29079.8
160.12062	5260.5
161.09598	4371.6
161.13239	14455.8
162.05334	1131.7
162.11258	912.6
162.13628	1224.8
163.11166	6379.6
163.14813	6502.7
165.12775	1396.2
166.08638	1054.4
168.10213	1425.5
169.10118	12262.4
170.10463	958.1
171.00229	760.1
171.1169	18305.2
172.11993	1566.7
173.09567	1272.6
173.13269	14658.7
174.13606	1094.3
175.1123	8450.0
175.14786	6598.2
176.09146	1061.1
177.1273	3474.4
177.16371	1408.8
179.14296	1487.9
180.10139	911.4
181.10156	1787.8
181.12193	3142.0
183.1167	11574.0
184.11671	4188.0
185.13264	12104.4
186.136	897.8
187.07875	19080.7
187.14806	10338.2
189.11201	1053.3
189.12766	3782.1
189.16357	4392.7
191.10587	1045.0
191.14215	1240.6
195.11702	4810.9
197.13237	21813.9
198.13617	3144.8
199.14842	15210.8
200.15138	3556.1
201.12778	1376.6
201.16408	10832.1
202.16663	920.6
203.1429	1704.4
203.17995	2984.9
205.15843	1267.8
207.13797	1075.4
209.13249	8407.8
210.13698	1161.6
211.14818	21964.9
212.15149	3534.2
213.14606	950.2
213.16409	14383.0
214.08939	6590.8
214.14485	1069.3
214.1667	2924.6
215.14291	3576.8
215.17964	6185.8
217.15863	3215.6
217.19473	1134.0
223.14792	5859.5
224.15193	1174.4
225.16391	17342.9
226.16682	2950.5
227.14333	1330.7
227.17892	5738.1
228.10484	2797.9
228.18146	843.4
229.1591	7731.6
229.19521	1456.3
230.12102	104234.8
230.13855	1645.7
231.17316	2545.9
233.15352	1291.6
233.58485	754.4
235.1689	1120.7
237.16312	3235.6
239.17978	9062.8
240.1832	858.8
241.15829	1080.9
241.19464	3939.4
242.1218	773.0
242.16043	787.0
243.17413	3800.1
243.2114	922.0
245.19011	1515.0
247.16919	895.7
249.16417	2507.9
251.1794	20668.4
252.18533	7502.2
253.19525	25050.4
254.19827	6233.9
255.17206	947.6
255.21107	17167.5
256.13577	3735.3
256.21402	1597.7
257.19	2846.3
259.10013	1823.5
259.20718	1022.4
261.1842	1017.3
261.21893	902.6
263.17822	1522.3
265.1944	3583.7
267.1748	859.3
267.21066	3793.8
268.21384	1199.7
269.19046	11830.8
270.19485	1748.4
271.2056	16546.1
272.20905	3561.3
273.18585	1466.7
273.22073	8012.4
274.22403	1268.9
279.21014	6633.0
280.216	1084.3
281.22516	6046.7
282.228	1060.3
283.20618	2812.0
283.24036	3423.6
285.22006	1775.2
287.20126	12828.3
288.12601	917.5
288.20343	1804.3
289.21536	4183.3
290.10263	4028.4
291.13525	1214.6
292.11761	3260.9
295.20389	922.0
295.24359	1266.2
297.22137	8283.5
298.22562	1336.6
299.23627	4101.5
300.12494	865.7
301.21616	1706.8
302.14209	30663.3
303.23172	1312.3
305.22458	3142.4
309.22122	1049.3
311.23737	1676.5
315.23331	5246.0
316.20877	3116.5
317.2471	1670.1
319.24088	807.0
321.25717	1469.6
323.23712	4202.2
325.25461	1242.8
337.25211	1414.6
339.26517	3673.0
341.24771	2870.8
354.59998	710.3
355.26205	1644.3
361.28931	8981.3
362.29242	2765.0
369.31631	1148.1
370.24121	1365.6
379.29987	39921.5
380.30344	12328.7
396.29532	1286.0
397.31079	76959.5
398.23386	1705.7
398.31198	22134.4
414.18323	883.2
414.28131	23098.3
414.33652	56316.9
415.12375	2169.1
415.21005	7246.2
415.32169	112238.6
416.24408	16499.9
416.35028	51559.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KS
PEPMASS=415.322032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.0428; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465503, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KS
SCANS=2542
ADDUCT=[M+H]+
EXACTMASS=414.314731811015
FORMULA=N/A
SPLASH=splash10-0a4i-3952000000-0afb8e8dba0d6b354488
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.00922	1047.1
51.08556	1085.3
52.03876	997.0
52.95255	1022.2
55.05474	23696.3
56.04988	1169.8
57.03407	3118.0
57.07042	7474.4
59.04962	1699.4
67.05462	37899.2
68.05824	1579.9
69.03393	3336.2
69.07026	32494.7
69.53087	1218.7
70.06539	1469.5
71.04943	11275.8
71.08574	3488.4
72.08102	2000.0
73.06514	1426.5
75.04474	1142.9
79.0545	19106.8
81.07006	199579.3
82.07337	11560.8
83.04914	10750.6
83.08566	39333.7
85.06489	23895.0
86.0602	1408.8
87.04392	1813.2
91.05391	14885.8
93.06989	46969.0
94.0733	2830.0
95.04897	5691.9
95.08553	89535.8
96.08899	6810.6
97.0648	29900.1
97.1013	18191.3
99.04406	6466.0
99.08054	26815.3
101.05974	8946.6
105.06988	44899.5
107.04903	13691.0
107.08553	73045.3
108.08902	3299.8
109.06461	9347.5
109.10123	136725.6
110.10445	9681.6
111.04391	2243.7
111.08071	12378.9
111.11656	5030.8
113.05961	2427.0
113.09615	5557.6
115.07536	8289.5
117.06987	15404.2
119.08553	45727.0
120.08891	5462.0
121.06482	7848.8
121.10119	64774.2
122.1046	3093.2
123.08065	10470.5
123.11674	36615.0
124.12022	2518.6
125.08734	2365.2
125.09599	23599.8
126.09134	31400.9
126.10018	2325.7
127.07542	2438.8
127.11171	45304.1
128.11508	2256.7
129.06976	9283.2
130.07304	1468.5
131.08546	44132.1
132.08888	3110.6
133.06522	2212.2
133.1012	53151.2
134.10426	6981.2
135.08041	8767.7
135.11674	39134.0
136.12073	1972.9
137.05989	2789.0
137.09601	7479.1
137.13228	10578.0
138.09128	1642.9
138.13606	1966.4
139.07512	2813.9
139.11191	5904.8
141.0695	2506.4
141.09074	5828.7
142.07726	2888.6
143.08546	29709.3
143.10593	9657.0
144.08861	2341.8
145.10117	69664.5
146.10493	7581.4
147.08044	6997.9
147.11679	54292.1
148.12032	2585.1
149.09689	10665.6
149.13258	24138.3
150.13643	1487.6
151.07515	2026.6
151.11188	8711.8
151.14824	2374.9
153.09097	2457.3
153.80217	1426.0
155.08548	27917.1
156.08882	1795.6
157.10126	140506.5
158.10474	16393.2
159.11694	100549.9
160.1205	17632.3
161.05986	1705.9
161.09633	5615.7
161.13261	39083.3
162.13651	5829.9
163.11197	8031.9
163.14848	14525.0
165.07774	1414.3
165.09129	2567.3
165.12779	1770.8
166.08586	19324.6
167.08809	2402.5
167.1066	2737.1
169.08698	2130.7
169.10094	25942.8
169.12236	2248.5
170.10538	1858.7
171.11673	49339.3
172.12032	5681.8
173.09612	5555.1
173.13261	46542.6
174.13615	8324.8
175.11147	10073.2
175.14815	16559.9
176.11559	1770.3
177.09105	3222.7
177.12726	8839.0
177.16455	2287.9
179.10686	1490.2
179.14291	1924.8
180.10175	7380.8
181.08714	1544.7
181.10152	8176.5
181.12198	2213.8
183.09087	1907.1
183.11684	52457.6
184.09706	11631.2
184.12035	10596.2
185.13254	48705.4
186.13661	8600.3
187.1116	2148.3
187.1481	26623.1
188.15222	2124.4
189.09155	1911.3
189.12732	9018.9
189.16357	14711.8
191.10652	2331.0
191.14339	2706.2
191.17947	2781.4
193.12218	1974.2
195.11739	15617.6
195.13486	2256.9
196.12149	2873.1
197.11487	2510.2
197.13255	53903.5
198.13525	11515.3
199.11159	3420.0
199.14801	56439.8
200.15114	9635.1
201.12665	3433.3
201.16354	17120.7
202.16722	2294.8
203.14273	5615.0
203.17953	8592.4
207.11763	2008.9
207.13838	2281.9
207.1749	1993.3
209.13274	26646.8
210.1373	5993.2
211.11443	2348.6
211.14821	72763.3
212.15178	11852.5
213.09042	6352.3
213.12827	2575.7
213.16397	40915.2
214.16719	6657.9
215.14334	6584.2
215.17943	9218.9
217.12206	1585.6
217.15918	6268.0
217.19463	3046.0
219.13829	2331.1
219.17497	5562.3
221.13414	2391.6
223.14841	18773.7
224.15144	2164.7
225.12788	1944.3
225.14372	2483.9
225.16408	47388.9
226.16739	9515.5
227.14325	6180.6
227.17909	14524.8
229.15883	12040.2
229.19598	1608.3
231.17334	7161.4
233.18953	5384.3
235.14784	3281.3
235.16946	2397.1
237.16492	19048.8
238.16878	5976.5
239.17935	35189.3
240.18323	6964.2
241.19504	6865.7
243.17488	6928.7
243.20996	2297.1
244.13321	5751.0
247.16992	2808.6
249.16397	8196.9
250.16917	6001.6
251.17912	35072.2
252.18599	34597.0
253.19473	65406.9
254.11784	1662.7
254.19807	15520.5
255.17366	5756.5
255.21059	7099.2
257.15359	1857.7
257.18759	2501.5
259.16983	2594.4
261.14847	5784.1
263.17896	2288.1
264.18277	1979.6
265.19501	10515.3
266.19983	2693.1
267.17453	5486.7
267.21036	5920.5
269.18951	21628.7
270.19571	14479.9
271.20505	40303.0
272.12772	114713.6
272.20905	5746.3
273.13083	21727.6
273.18643	2221.8
273.22058	6003.3
277.1929	5338.4
278.19983	1589.8
279.20987	21162.4
280.21558	9318.7
281.22607	16036.4
282.19235	1644.6
282.22934	2809.0
283.20526	2435.7
283.23999	2794.9
285.18576	2745.0
285.21964	2222.8
287.19977	12365.0
288.20288	2002.6
289.12332	3039.3
290.10449	4502.1
290.13818	42887.0
291.13593	12827.2
291.16888	3101.4
291.20844	4739.6
293.22583	13584.6
294.22726	2581.2
295.24142	2896.2
297.2204	14708.8
297.25433	2805.3
298.22333	2190.1
299.20032	7310.8
299.23688	11623.7
300.24182	1514.9
305.22577	7676.4
307.24124	16287.7
308.24615	3374.6
309.18143	4950.4
309.21939	1921.9
311.23602	7175.5
313.25269	3461.3
314.21552	1788.6
315.19345	3376.2
315.26913	5756.4
317.2113	9209.7
319.24173	5258.3
321.25818	2755.3
323.23737	6550.2
325.21841	2158.9
325.25278	6755.1
333.20401	2199.7
337.25232	10810.9
338.25684	2976.7
341.24701	2328.1
345.21088	1758.6
351.267	2428.6
355.26285	9504.3
356.2688	5522.6
361.25034	2751.8
361.28925	30674.1
362.29401	12704.0
364.27695	7299.5
373.27356	2439.2
375.21741	2562.8
378.28922	1909.2
379.29984	199624.3
380.25928	2304.1
380.30374	64243.4
396.29736	5937.6
397.31137	132354.6
398.31454	45413.8
414.31107	9975.8
415.24457	10726.3
415.32523	37927.9
416.3291	12757.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KT
PEPMASS=415.326172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.047; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: -2C, 4H, 4N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KT
SCANS=2543
ADDUCT=[M+H]+
EXACTMASS=414.318871875
FORMULA=N/A
SPLASH=splash10-0930-3973200000-c888014e05d313a8ffdd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.62256	747.2
55.01854	806.0
55.05253	741.1
55.05505	15251.9
57.03411	1169.1
57.07058	4813.5
57.80297	773.4
60.2584	653.4
67.0517	945.7
67.05494	20146.1
68.05806	918.6
69.03403	843.8
69.06699	1063.5
69.07059	19202.8
70.0655	3337.9
71.04957	3701.3
71.08599	3202.5
71.8555	985.0
72.08137	1863.7
74.06067	1146.2
76.03992	70480.2
76.74528	812.4
77.00579	821.6
77.04299	730.2
79.05489	9116.8
81.07045	54300.6
82.07347	3463.1
83.04953	4664.4
83.08607	23495.3
84.0448	745.4
84.08117	5445.3
84.0892	1554.0
85.0612	839.9
85.06537	15371.2
85.10162	1152.2
86.00636	758.8
86.09673	3751.0
87.04464	1107.9
88.02182	1004.9
88.03939	866.9
89.06007	4359.8
91.05453	9234.2
93.07033	27844.6
94.07349	1397.8
95.04913	1471.6
95.08598	47371.5
96.08908	1911.6
97.06527	6972.9
97.10175	8828.3
99.04437	903.9
99.08091	8335.2
101.05982	4731.4
102.05519	4170.2
105.07022	21127.4
106.07327	1445.5
107.0493	1154.3
107.08585	37245.7
108.08126	788.4
108.08894	3404.0
109.06468	4663.0
109.1015	86826.1
110.10484	7382.9
111.04416	1457.5
111.08057	3571.9
111.11689	3356.1
112.07561	3265.8
113.05986	1256.7
113.09627	6040.0
114.05508	1674.6
114.09129	1008.5
115.07518	1257.9
116.07035	1327.6
117.0698	4786.4
118.08621	1632.2
119.07751	1362.4
119.0857	31447.9
120.06563	4944.4
120.08103	1209.1
120.08891	2843.6
121.0648	1546.4
121.09315	1910.9
121.10141	42297.0
122.10446	4805.0
123.04379	942.3
123.08067	9148.9
123.11703	15033.9
124.07562	1911.8
125.05943	1500.6
125.09617	8987.5
126.0916	11464.4
126.12745	1074.5
127.11192	11914.3
129.0697	1760.8
130.06512	1022.9
130.08577	1170.2
131.08557	15731.4
132.01172	7185.9
133.08545	2750.9
133.10136	29404.8
134.10487	2854.3
135.08095	6156.8
135.11693	36599.9
136.07547	1091.7
136.11998	4578.5
137.05994	1372.2
137.09621	7353.5
137.13194	3296.5
138.09129	1876.0
139.11143	1695.3
140.06921	985.6
141.09094	3276.4
143.0856	15720.0
145.10115	35706.7
146.10437	3911.7
147.07982	3162.3
147.10541	1512.4
147.11688	37729.9
148.12003	4479.0
149.09639	8776.4
149.13266	28275.0
150.09042	927.3
150.13536	1944.2
151.07491	1165.4
151.11145	6544.5
152.1064	1492.9
155.08534	6081.7
155.10651	775.8
156.06532	3208.6
157.10129	17806.2
158.02806	1007.6
158.08127	41323.3
158.10094	1652.1
159.08156	4301.6
159.11688	32892.4
160.11983	3658.9
161.09636	7326.0
161.13261	32788.5
162.09122	1258.4
162.13564	4430.1
163.112	11474.1
163.14769	14440.8
165.12671	4273.0
166.0863	944.2
166.12209	1064.1
168.10201	6289.7
169.08835	1159.1
169.10129	19675.0
170.10002	7238.2
171.11681	20912.2
172.09653	6311.6
172.11926	1904.8
173.09595	4424.7
173.11826	1138.5
173.13231	20900.8
174.13579	1554.3
175.11208	9882.6
175.13528	1055.5
175.14842	19150.5
176.15094	3992.7
177.11253	1465.5
177.12733	14502.9
177.16357	4608.7
179.1064	1016.6
179.14268	1606.3
180.10243	5579.4
181.10124	4175.6
183.11694	16621.5
184.0968	3435.6
184.11606	5492.3
185.09778	1019.5
185.11635	1036.6
185.13249	20217.0
186.11197	3973.2
186.1358	1416.3
187.0782	3852.2
187.11168	5364.1
187.14809	18782.3
188.11479	1341.8
188.15147	1952.2
189.12735	10365.3
189.1642	12873.9
190.13008	1083.5
190.16745	1338.2
191.10686	1409.1
191.14349	9096.1
191.17906	1165.9
193.12206	1804.5
195.1165	8335.6
195.13603	1395.1
196.12097	1143.1
197.13251	18557.1
198.11174	4006.1
198.13487	4125.0
199.11276	1342.6
199.14841	19798.4
200.12878	1125.9
200.15164	3901.7
201.12642	4215.1
201.16389	47913.4
202.16731	7975.4
203.14328	12740.1
203.1794	9332.1
204.14662	829.5
205.12262	963.6
205.15921	6292.5
206.08023	4671.0
207.1171	1014.8
207.17223	982.2
209.13326	8942.7
209.1514	1678.0
210.11188	3647.3
210.13644	789.3
211.11412	1052.7
211.13057	1359.8
211.1483	28922.2
212.12807	3515.6
212.15105	4395.1
213.12843	3008.1
213.16389	28252.1
214.14702	856.9
214.1666	4433.3
215.14273	7895.0
215.17946	48707.3
216.10545	32535.8
216.14618	1225.4
216.18315	7708.8
217.12173	1623.6
217.15892	10196.7
217.19484	6755.5
218.11751	1078.3
218.16135	823.5
219.13756	1115.9
219.17427	1187.7
221.15366	1979.0
223.14832	10290.6
224.10831	1034.9
224.12956	2236.5
224.15216	1374.8
225.12828	1530.7
225.16362	29158.2
226.14644	1249.5
226.16617	5813.9
227.14267	3571.4
227.17952	12533.8
228.10445	4254.3
228.14487	949.5
228.18272	3604.8
229.15933	23764.8
229.19463	16145.7
230.12091	54087.3
230.16096	5381.4
230.19699	1796.9
231.13794	1004.4
231.17468	10280.0
232.17787	1300.4
235.14856	1550.8
235.16817	2580.7
237.16322	5022.0
237.18466	1330.9
238.14407	4665.8
239.1436	1620.4
239.18025	11096.3
240.10402	1208.9
241.15851	4358.2
241.1953	13481.9
242.12022	6129.9
242.19818	1201.2
243.17418	20903.2
243.21083	12671.1
244.136	4366.2
244.17607	3858.1
244.21327	3939.2
245.18968	4961.8
246.1122	1079.6
249.16315	3528.8
250.14314	1253.8
251.15411	1158.4
251.17937	28126.0
252.15807	6190.2
252.18349	6349.8
253.16489	1295.4
253.19502	27678.0
254.19801	4197.7
255.17502	1836.2
255.21078	5590.8
256.21371	1426.4
257.18961	9225.0
258.19406	1392.1
259.20584	1005.8
263.17847	3317.3
265.19516	11744.7
266.17398	4494.1
266.19998	1384.1
267.1734	4482.7
267.2099	4641.0
269.19034	14706.3
269.22073	1555.6
270.11508	1029.9
270.19296	3267.8
271.20547	18703.9
271.23322	1700.3
272.20786	3068.9
273.18686	958.1
273.22018	3355.2
274.10788	1920.4
278.17459	1243.3
279.21008	17778.6
280.18875	2807.1
280.21457	3471.2
281.19217	2513.5
281.22531	7429.4
282.23029	1198.2
283.2045	3850.2
283.23914	1257.8
284.20944	901.7
285.18338	792.0
285.22	3263.5
287.2009	9424.6
288.12512	6933.1
288.20291	1578.6
289.11774	1284.6
289.2153	1603.1
290.10156	12627.0
291.10541	1903.9
291.13397	4931.4
291.20963	3238.2
292.1189	13947.1
292.1889	5191.8
293.18698	1290.9
293.22427	3636.6
295.24017	4865.3
296.24402	1058.7
297.22055	18475.1
297.25647	5889.3
298.22467	6293.4
298.25577	966.8
299.20245	1481.6
299.23581	4536.4
301.21585	1370.5
302.14264	5834.0
304.1918	8545.5
305.22491	5210.6
306.20569	3882.9
307.24063	1044.4
309.22012	1878.9
311.23563	5675.4
311.27228	3700.4
313.216	1194.7
315.23117	3862.5
317.24854	1069.3
318.20697	10254.9
319.20819	3663.9
319.24164	1498.9
320.22107	1186.7
321.25787	45378.9
322.26132	13196.4
323.23453	6252.7
324.23856	1752.5
325.25381	1126.7
332.22281	1886.7
337.25082	5220.7
339.26831	65617.6
340.27158	22693.7
341.27826	1502.1
343.22684	1106.4
355.2634	1165.6
357.27686	1165.3
359.25906	8549.1
360.22223	1432.6
361.24176	3750.0
361.2894	24356.7
362.29211	6503.8
369.19717	1267.4
370.24121	6907.5
379.25967	5709.6
379.30048	52879.6
380.26144	1631.1
380.30304	14574.0
396.29291	4114.2
397.31195	48467.6
398.23489	1529.6
398.31281	11630.6
414.29916	156248.8
415.16473	2053.7
415.21078	17523.7
415.31674	69956.9
416.20279	5915.8
416.24777	32755.7
416.30231	4670.5
416.34973	29830.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KU
PEPMASS=415.324412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.0452; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KU
SCANS=2544
ADDUCT=[M+H]+
EXACTMASS=414.317112235569
FORMULA=N/A
SPLASH=splash10-00lr-2793100000-35e37f312a84f17e7801
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.7214	953.6
55.01761	840.1
55.05385	11654.7
55.0568	5047.4
57.03331	1028.4
57.06958	2791.2
57.07223	1469.7
62.37377	764.1
63.44593	845.5
67.05354	15959.0
67.05759	4428.0
67.05943	683.3
67.06388	753.9
69.06915	17692.1
69.07327	4700.0
70.06461	3823.1
70.11548	3242.6
70.11961	1296.3
71.04884	1109.8
71.08508	1455.6
74.05951	2543.7
76.03848	19813.2
76.04333	4631.4
77.03844	819.9
79.05335	9220.5
79.0583	1658.2
80.05687	817.9
80.11303	879.9
80.3199	801.3
81.0333	1128.9
81.069	63738.3
81.07433	11957.6
81.07709	1354.2
82.07234	4109.3
83.04816	6731.0
83.08459	28029.3
83.0901	4501.5
84.07982	4701.8
84.08829	1415.0
85.02761	1048.4
85.06384	13508.3
85.06944	2359.4
86.0052	890.5
86.09566	3244.8
88.02059	6315.3
88.03867	969.6
89.05875	4896.3
91.05312	7307.2
93.06885	29612.0
93.07544	4330.7
94.0724	1968.3
95.04842	1716.1
95.08447	63319.4
95.09122	7589.2
95.09454	1569.1
96.08813	3603.7
96.63435	933.4
97.01009	1468.6
97.06371	5977.6
97.10003	9666.7
99.04372	784.4
99.07928	10611.6
100.02052	4810.6
100.54192	864.2
101.05854	8531.4
102.0537	3639.2
105.06869	25046.8
107.04836	1070.2
107.08435	40112.1
107.09224	3287.0
108.04378	716.8
108.07996	1764.1
108.08773	4043.3
109.06339	5199.4
109.09998	123260.4
109.10815	10392.9
109.11185	4470.4
110.10334	8873.1
111.04325	1378.5
111.07924	6685.7
111.11557	6014.0
112.07431	922.8
113.09496	6715.1
114.09879	924.9
115.07471	1277.2
116.06995	1915.9
117.07005	6080.2
117.07703	1253.0
118.08525	917.1
119.08568	29511.6
120.06413	5566.1
120.07953	3583.5
120.08781	2009.1
121.06346	5536.8
121.10136	40980.3
121.10931	2119.2
122.10348	1842.8
123.08071	9557.6
123.11697	17037.2
124.07498	2827.4
124.1194	894.8
125.05904	1557.5
125.09635	8141.5
126.09158	11269.2
127.11197	17940.9
129.05411	2739.9
129.06906	1828.1
129.09949	983.3
130.0491	1709.9
130.06438	1130.5
131.08562	17868.8
132.00996	4454.5
132.08762	908.4
133.06433	1826.5
133.08453	2958.2
133.1013	28151.6
134.10358	1674.6
135.07913	5458.8
135.08791	936.6
135.11694	37627.2
136.11061	1481.1
136.11969	1497.0
137.09615	6015.7
137.13248	6280.5
138.12605	896.9
139.07486	1100.5
139.11044	3833.5
141.07234	2254.8
141.08986	4971.6
143.06805	963.5
143.0856	19406.1
143.10469	1330.2
144.08359	1357.9
145.10115	44987.3
146.10458	5790.2
146.91815	1026.7
147.07912	4861.8
147.11687	39703.7
148.11902	4037.3
149.09625	11231.9
149.13261	32851.6
150.09007	1150.5
150.13545	1359.1
151.07449	3093.7
151.11058	4624.7
151.14769	1107.8
153.08957	890.3
153.12616	1440.5
155.08528	7269.7
155.10594	1464.6
156.08435	846.0
157.08514	6421.2
157.10025	22566.3
158.02586	3481.4
158.08102	14989.1
158.09918	8675.6
159.08078	6437.9
159.1169	40213.5
160.11966	6496.2
161.09637	8337.0
161.13255	31056.1
162.13466	4046.2
163.11203	7449.5
163.14821	16352.8
164.0695	3328.0
164.15057	962.8
165.12636	4483.7
165.16293	1010.4
166.0851	4039.6
167.08563	1386.5
167.14227	1075.4
168.10194	9861.7
169.10123	26643.6
170.09976	14026.7
171.08049	1341.2
171.11679	29880.4
172.11893	1596.8
173.09666	5821.8
173.13257	24011.6
174.05792	893.9
174.1353	3478.1
175.1118	10018.7
175.13553	1263.4
175.14825	21236.5
176.11531	920.6
176.15076	1633.6
177.12735	8119.2
177.16299	5595.7
178.1676	787.2
179.14262	1968.5
180.10185	9495.3
181.10037	5465.3
181.12086	1134.3
182.04427	3116.6
183.10225	1086.5
183.11694	21566.1
184.11546	49895.3
185.09525	1454.9
185.13245	21935.2
186.1366	2597.5
187.07722	1948.7
187.11217	6505.1
187.14839	22357.3
188.07265	4233.8
188.1512	1630.0
189.12767	9762.7
189.16376	12195.8
190.16661	1069.6
191.10635	1029.9
191.14255	4505.8
193.12155	1524.8
195.1171	12080.9
196.07841	892.7
196.1194	2030.0
197.13246	27501.2
198.1136	1155.4
198.13145	7108.9
199.11189	3148.7
199.13214	1186.8
199.14854	24190.1
200.15137	5028.4
201.12685	5103.9
201.16371	30103.3
202.0894	12040.4
202.12759	1117.8
202.16699	5013.8
203.14302	8975.7
203.17941	10618.4
204.14618	1298.3
205.15846	4589.7
207.11696	1723.3
207.13673	1176.4
209.13275	11371.7
210.09409	975.4
210.11363	1678.9
210.13495	2870.9
211.11237	991.3
211.13022	1724.5
211.14848	30903.2
212.12981	1785.0
212.15169	7209.3
213.12732	3765.5
213.16382	46451.9
214.08917	4752.7
214.14729	1205.6
214.16341	5900.3
215.14403	10763.5
215.17943	30518.6
216.0593	864.4
216.08415	1286.5
216.10532	85068.4
216.18266	3712.6
217.12372	1438.5
217.15909	11405.5
217.19446	4574.0
218.16118	1270.9
219.11751	810.0
219.17369	1833.3
221.13199	1426.3
221.15257	947.6
223.14841	15543.9
224.11023	13421.2
224.13004	1495.2
224.15144	3393.9
225.12881	1949.1
225.16411	26972.9
226.16602	6176.1
227.14304	4518.4
227.17915	19519.1
228.10611	6904.8
228.18298	1652.4
229.15889	16167.8
229.19402	12040.2
230.12093	279734.9
230.15887	5408.8
231.17451	9891.8
233.15331	1710.8
235.14835	3096.7
235.17039	4843.3
237.16476	7357.7
238.1675	1187.0
239.17969	15623.7
240.18141	3169.6
241.15822	4262.1
241.1949	14340.4
242.08359	2147.9
242.12093	64010.6
242.19904	4207.4
243.17389	13366.3
243.21078	7403.2
244.11301	1269.3
244.13643	43564.3
244.17566	1718.8
244.21539	1664.8
245.18971	1898.9
249.16473	4427.4
251.11945	3858.0
251.17946	47036.3
251.2048	1706.9
252.16055	2314.5
252.18301	9558.7
253.16536	2398.2
253.19498	48035.9
254.19904	11511.2
255.17505	3521.2
255.211	8709.2
256.1369	9717.1
256.17917	1417.6
256.21472	1457.4
257.19049	9759.8
257.22629	3579.6
258.19522	1279.3
259.16928	923.7
259.20728	1789.4
260.09537	9101.0
261.22302	972.3
263.1785	3322.6
265.1604	1290.9
265.16602	1483.7
265.19467	14312.2
267.17566	6377.7
267.2099	8553.2
268.17957	1321.1
268.21515	1498.2
269.18985	24333.7
269.22418	2615.9
270.11713	12276.5
270.1521	1460.4
270.1933	8220.9
271.20572	33537.2
271.23605	1081.7
272.20749	5932.5
273.22156	3133.0
274.11053	9273.7
276.12659	1458.1
277.19467	1861.3
278.17664	1544.3
279.17932	1724.8
279.21021	24012.3
280.2149	6375.4
281.19443	1724.6
281.2258	14279.7
282.23172	1727.6
283.20712	7297.5
283.24286	4782.1
284.21161	1193.8
285.18964	951.8
285.2229	3892.5
286.19016	1797.0
287.20093	12900.8
287.23239	1366.9
288.09595	1949.0
288.12622	87114.2
288.20346	1934.6
289.12524	2886.6
289.15768	1156.9
289.21844	5390.5
290.10226	7095.7
291.21158	3758.4
292.11932	4325.3
292.19086	1147.3
293.18732	1056.9
293.22665	5555.8
295.20795	2943.2
295.24408	9790.6
296.21375	1251.1
296.2468	1286.3
297.22183	26892.4
297.25967	4019.4
298.2272	5568.6
299.14059	1701.1
299.20496	1338.6
299.23538	7231.2
300.12744	1533.6
300.24042	1036.1
301.21869	1926.9
302.14194	11033.3
304.19232	1732.7
305.22717	11671.4
306.23477	1581.5
307.24359	3231.3
309.22366	1749.9
310.22614	1414.0
311.20575	2044.8
311.23926	8553.5
312.24323	1603.7
313.21707	974.8
313.25333	1625.7
315.2348	5332.7
316.15961	1162.2
316.23471	1446.4
317.24948	3339.3
318.20596	1760.8
319.24231	7983.2
321.22235	1777.6
321.25757	23410.8
322.26199	6652.0
323.23712	17691.0
323.26746	1943.5
324.24136	2810.4
325.21942	1142.7
325.25604	1874.6
332.22656	1134.8
336.28528	1100.6
337.25226	8482.1
337.29108	1103.6
337.6673	1237.6
339.26819	28915.9
340.2717	9023.4
341.25027	5198.5
341.28604	1705.9
342.25562	1371.6
351.27036	1193.2
351.3046	5725.2
355.207	972.4
359.25818	23709.1
360.26627	3491.8
361.25049	4482.9
361.28943	39743.9
362.29205	11932.1
369.31903	1695.2
370.24564	3205.4
378.29187	1585.7
379.26096	6162.6
379.30051	98874.9
380.3042	27975.0
386.20035	1028.3
396.30453	5499.0
397.26852	2039.8
397.311	97643.7
398.23758	3564.4
398.31573	24982.0
414.18704	1153.2
414.22699	1560.3
414.24149	1559.1
414.30035	57669.2
415.16406	1371.1
415.21591	17661.7
415.32672	112032.9
416.19958	7957.2
416.25037	58931.3
416.3287	26205.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KV
PEPMASS=416.24707
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 20.9679; sirius atomic difference: -2C, -1H, 1N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KV
SCANS=2545
ADDUCT=[M+H]+
EXACTMASS=415.2397703125
FORMULA=N/A
SPLASH=splash10-015c-2791200000-bffb94cc18562aae8a8b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.055	15773.3
55.05745	1157.6
57.03434	1679.8
57.07064	1732.5
59.45938	623.1
67.05481	12410.6
69.03408	1416.5
69.07053	14319.7
70.06577	6263.1
71.04987	3649.2
71.08626	1512.2
71.8546	661.6
72.08144	1459.3
72.48911	672.7
74.00652	890.8
74.06082	1024.9
74.79746	747.3
79.05479	7538.4
79.81987	675.4
80.05048	830.9
81.01033	801.3
81.03418	1155.1
81.07043	30304.5
82.07382	1447.7
83.04969	1749.1
83.08601	25474.4
84.08141	6212.6
84.0895	949.1
85.02884	699.2
85.06529	9304.1
86.00641	862.5
86.06078	818.9
86.09685	10011.6
87.10057	664.2
88.02215	4694.3
89.06027	3428.9
91.05455	7369.6
93.07023	15656.0
95.04987	1379.5
95.08596	31851.6
96.0891	974.6
97.06521	6723.3
97.10139	5928.8
99.02674	1132.0
99.04443	1789.6
99.08094	6523.1
100.02214	1844.2
100.0769	768.2
101.06024	3562.9
102.05554	3350.0
105.07011	9566.2
107.0498	1133.0
107.0859	21937.9
108.08153	1743.4
108.08894	1092.8
109.06526	3139.1
109.10149	33733.9
109.10889	1188.9
110.10523	3650.8
111.04459	3263.3
111.08072	3274.7
111.11692	755.0
112.1126	5342.4
113.05968	725.4
113.0965	3232.6
114.09145	1108.7
115.076	1009.9
116.07127	1524.3
117.07029	4898.8
118.08681	1608.0
119.08565	15627.2
120.06653	1321.1
120.08089	889.4
120.08927	1072.7
121.06511	3123.6
121.10136	18946.1
122.1048	1412.7
123.04404	1003.5
123.08086	3736.9
123.11719	8622.0
124.07561	903.0
124.1123	2821.5
124.12044	1097.1
125.05991	922.5
125.09649	4903.0
126.09146	26453.8
126.12806	4124.9
127.03985	1154.5
127.07582	964.4
127.11182	6193.0
128.11487	844.4
129.05479	1170.5
129.07039	1167.8
130.05008	1269.4
130.0654	1448.5
130.086	971.6
131.08534	8523.9
132.01184	4608.4
132.10252	1504.2
133.0654	723.9
133.08621	1816.9
133.10117	13631.0
134.10556	916.9
135.08095	4520.9
135.11697	15279.2
136.12086	916.6
137.05988	1574.3
137.0963	3099.9
137.13303	1833.1
138.09171	876.7
139.1123	2768.3
141.07359	1151.8
141.09154	4040.5
143.08546	7671.1
143.10698	1519.8
145.10104	17924.1
146.10524	1031.0
147.08044	1829.3
147.11696	15014.2
148.12001	1098.6
149.09608	12033.9
149.13245	12170.8
150.09192	3646.2
150.1369	1037.0
151.07558	3632.2
151.11249	3579.3
151.14813	914.8
155.05038	854.1
155.08664	3337.3
157.0867	2998.1
157.10146	9203.4
158.02756	2883.1
158.09935	5683.0
159.08028	1695.6
159.10361	1525.0
159.11679	16960.1
159.12944	986.9
160.12086	919.5
161.0965	4243.8
161.1324	20494.3
162.0912	8603.8
162.13634	1236.9
163.11232	4043.5
163.1479	6518.4
164.07124	1524.8
165.09161	4826.4
165.12761	3298.6
166.08675	3874.8
167.07095	3483.7
168.10185	12187.0
169.08908	1119.7
169.10075	8207.0
170.10112	4863.9
171.10374	1254.4
171.11673	9418.6
172.11659	1659.9
173.09637	1297.2
173.13252	10012.4
175.11176	6004.2
175.14886	6106.9
176.15149	1360.8
177.12775	3403.3
177.16432	1266.6
179.14279	1435.6
180.10176	10197.0
181.10359	1494.3
181.12277	1068.6
183.11681	6827.7
184.07631	4478.4
184.11554	22814.1
185.09744	877.6
185.11832	2330.7
185.13338	7913.4
186.13387	1042.3
187.07854	1309.5
187.14816	8297.3
188.08293	8344.6
188.15108	1336.9
189.08884	1136.5
189.12726	6859.3
189.16447	5063.9
191.10661	1544.5
193.12299	1353.8
195.0652	920.3
195.11746	5329.8
195.13785	1176.3
196.11813	1022.5
197.13287	6609.8
198.1311	10346.9
199.11259	3125.3
199.13274	843.7
199.1489	7998.8
200.15314	903.4
201.12721	1762.8
201.16364	9182.4
202.09026	4702.8
202.16777	1105.6
203.14381	3638.1
203.18019	3386.1
204.10364	1182.3
205.12317	1034.3
206.08089	5192.1
209.13335	5069.3
210.09529	3296.0
210.13251	809.9
211.13177	1459.6
211.14919	8594.0
212.14723	7447.4
213.12903	1511.7
213.16432	12324.6
214.08899	941.4
214.16727	1738.3
215.14458	1314.7
215.17986	7280.2
216.10516	30357.6
217.10867	3428.6
217.15895	3279.3
218.08081	1100.1
218.11876	4018.9
219.17345	851.0
221.13399	1196.4
221.15372	921.9
223.14865	4328.3
223.16939	1106.9
224.11145	4431.0
225.12906	1206.0
225.16359	7918.4
226.16748	1220.0
227.18001	4653.3
228.10512	13115.6
229.10837	1414.0
229.15953	2813.8
229.19566	3359.6
230.1209	129717.0
231.12369	13244.0
231.17525	4263.0
232.09634	5170.4
235.16829	889.1
236.1288	3482.5
237.16379	3694.0
239.14397	851.1
239.18022	4172.1
241.15892	1492.2
241.19601	3453.3
242.12059	26136.3
243.12411	3450.2
243.17473	1822.2
243.21008	1045.9
244.1366	60734.9
245.13794	5862.1
246.11246	4178.4
249.1635	1727.4
249.18701	976.5
251.11873	5873.6
251.17928	9723.0
252.18402	1729.4
253.15794	1070.3
253.16824	892.2
253.1951	14357.3
254.19931	3219.7
255.17401	3670.1
255.21011	13345.7
256.10031	5126.1
256.14188	11969.2
257.15115	1607.1
257.19153	1834.1
257.22672	1405.3
258.15167	31846.4
258.17834	1406.2
259.16949	701.9
260.09665	3462.8
264.12292	6465.8
265.19675	1758.3
267.17477	3473.8
267.21124	1813.7
269.16455	1319.0
269.19116	6838.7
269.22366	853.7
270.11624	4299.2
270.15091	1102.5
271.17624	1272.6
271.20517	9905.8
273.22061	12580.4
274.11005	27495.1
274.22647	1616.8
275.11429	3185.6
275.17523	999.6
275.20218	1057.2
277.21957	1348.3
279.18198	742.1
279.2095	6534.4
281.22717	4871.6
283.17282	1204.6
283.2056	1269.4
283.24054	1677.1
284.13943	13255.2
285.22073	1564.1
287.20245	2845.2
288.12622	31319.2
288.15634	1482.1
288.20139	951.3
289.13022	3274.4
289.21527	1199.3
290.1037	1551.9
291.10812	965.9
291.13681	1294.3
292.11786	93007.2
293.18762	4288.0
293.22815	1435.1
295.24106	3812.5
297.2225	8029.7
297.25357	1218.5
299.14029	1359.8
299.23685	1667.4
301.155	1520.7
302.14417	5979.6
305.22739	3526.9
311.13751	1559.8
311.23849	2826.1
315.22986	1246.6
316.16162	846.6
321.22208	1550.9
323.23773	4668.9
323.27335	1142.5
337.25525	1598.5
339.26868	1586.6
341.24796	1244.6
342.25272	882.1
355.26315	2932.3
356.18582	987.6
359.26071	3342.3
361.25333	1280.9
361.29059	9350.2
362.29309	1807.0
363.26834	1582.2
369.20071	1644.5
370.24054	2718.2
379.26193	2689.0
379.30069	25021.6
380.30655	6959.4
381.2785	3523.8
381.31946	5356.9
388.16721	3072.3
389.24493	4307.4
397.31183	30611.3
398.19199	973.4
398.23679	1732.1
398.35315	8558.2
399.21204	2213.3
399.25385	1455.6
399.32983	7602.1
402.18408	5854.0
415.21329	9063.1
415.31885	39699.2
416.19971	15658.6
416.24625	37349.6
416.3544	104883.1
417.2222	29466.6
417.26682	7757.6
417.35608	25090.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KW
PEPMASS=417.299654
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 22.0205; sirius atomic difference: 3C, 2H, -1O; buddy atomic difference: 3C, 2H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KW
SCANS=2546
ADDUCT=[M+H]+
EXACTMASS=416.292354076312
FORMULA=N/A
SPLASH=splash10-014j-3941100000-474df5c53132cf7a6306
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05519	5113.2
57.03436	9045.4
57.2827	4026.6
61.69768	4619.2
67.05498	12232.6
69.03417	10282.2
69.07066	22205.3
69.48538	4606.1
71.04987	81526.1
73.02911	11414.8
75.04479	7451.7
81.07057	49097.8
83.04959	10262.0
83.08612	11856.5
85.02908	116876.1
85.06548	6136.4
85.52634	4350.7
93.07037	22200.8
95.04941	8042.3
95.08616	66342.2
97.06541	6986.6
97.10186	6652.8
99.04474	11334.6
105.0705	25209.7
107.08575	40060.6
109.10162	90126.0
111.04375	9390.9
111.11752	6911.8
117.05462	6266.5
119.08583	51854.9
121.10146	53197.0
123.08048	5211.1
123.11726	29440.9
125.06033	11876.4
125.0962	8937.6
129.05473	66329.7
131.08539	14712.2
133.10136	31103.2
135.08047	14597.8
135.1169	50843.8
137.09616	6276.7
137.13277	19240.0
143.07048	11705.7
145.10129	34073.1
147.06532	11196.2
147.11681	47098.0
149.1328	57169.9
151.11253	8095.4
157.10164	14052.7
159.11694	47267.2
161.09595	15203.6
161.13258	47357.5
163.11201	7265.4
163.14786	36952.9
165.0914	7351.4
169.10146	5875.5
171.11708	20154.2
173.08107	10194.8
173.13242	29071.5
175.11194	7412.9
175.14883	32821.8
177.1638	22760.9
179.52948	5048.4
181.0508	5618.6
183.11676	13476.9
185.13266	17931.4
187.14838	19659.7
189.12842	6982.1
189.16417	36299.6
197.13264	15052.8
199.14796	23753.7
201.16386	44023.8
203.1442	6650.2
203.1795	18047.0
205.12047	7361.5
209.13304	6384.2
211.14832	11024.9
213.16423	31160.9
215.14305	6045.2
215.17955	26700.7
217.15849	7105.6
217.19527	12067.2
223.14948	6551.5
225.16348	9258.3
227.17915	15302.6
229.19582	11619.4
237.18376	7580.5
239.17873	6092.0
241.19516	12920.9
243.21045	18886.8
245.22673	7533.8
253.1958	9647.0
255.21046	22630.9
257.22711	60782.7
261.18661	5511.1
265.19757	6536.7
267.21155	12510.3
269.22647	86287.4
271.2424	35441.2
273.75616	5629.0
281.19214	6173.5
281.22641	17607.6
283.24191	37284.2
285.25858	7134.0
293.22644	8399.3
295.24237	19460.1
299.23587	6023.9
305.22784	8665.8
307.24222	6151.9
313.25226	18090.9
323.23764	6458.9
325.25391	16445.1
337.25247	21307.4
341.24802	6564.4
355.26654	7388.8
361.23773	14320.0
363.26974	16548.9
381.27914	39838.9
399.2897	74570.8
417.30023	229764.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KX
PEPMASS=417.31308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 22.0339; sirius atomic difference: 7C, 2H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KX
SCANS=2547
ADDUCT=[M+H]+
EXACTMASS=416.305779833984
FORMULA=N/A
SPLASH=splash10-0a4j-0920000000-50743c39b7bb7f3872cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.01766	34.0
95.04925	1004.0
95.08536	5558.0
95.65912	50.0
95.88675	34.0
96.07418	60.0
96.08826	172.0
96.58994	50.0
96.95281	34.0
97.06475	352.0
97.10029	546.0
97.88314	40.0
99.07858	68.0
103.05386	528.0
103.4965	52.0
104.05801	96.0
105.06976	3700.0
105.12803	36.0
105.89234	36.0
106.07195	406.0
106.18687	32.0
107.04955	46.0
107.08572	3118.0
107.31808	36.0
108.04461	30.0
108.08947	202.0
108.14053	50.0
108.41194	68.0
109.0659	384.0
109.10065	2100.0
109.11617	36.0
109.39491	26.0
110.06741	70.0
110.10566	84.0
111.03948	102.0
111.08007	190.0
111.1167	180.0
112.01376	26.0
115.05411	730.0
116.06281	202.0
116.34111	28.0
117.06956	644.0
118.07787	238.0
118.98227	34.0
119.05176	298.0
119.08518	5596.0
119.12744	96.0
119.35625	30.0
120.08919	402.0
120.14062	28.0
120.4315	40.0
120.98182	26.0
121.06453	92.0
121.10098	2236.0
121.91123	46.0
122.10199	186.0
123.03285	36.0
123.08031	342.0
123.11627	994.0
124.11395	80.0
127.0545	300.0
128.06223	772.0
128.18253	34.0
129.06915	1286.0
130.03864	38.0
130.07643	748.0
130.46062	28.0
131.08542	2210.0
131.91139	28.0
132.02644	42.0
132.09081	330.0
133.06575	168.0
133.10121	2604.0
133.58765	30.0
133.68188	32.0
133.81065	26.0
133.90001	30.0
134.04228	30.0
134.10373	486.0
135.04544	40.0
135.07962	422.0
135.11639	536.0
135.24069	48.0
136.08623	66.0
136.1207	210.0
137.09555	122.0
137.13173	1062.0
138.13506	102.0
138.15967	66.0
141.05637	92.0
141.06917	330.0
142.07806	934.0
143.06262	40.0
143.08482	1768.0
143.16844	50.0
144.08957	512.0
144.44038	40.0
145.0222	54.0
145.06387	268.0
145.10164	2452.0
145.12682	28.0
145.14351	26.0
145.91125	30.0
146.071	224.0
146.10521	184.0
146.31801	56.0
146.60141	26.0
147.04645	124.0
147.07967	376.0
147.11711	1296.0
148.08997	206.0
148.12048	216.0
148.16707	36.0
148.34265	44.0
149.09747	784.0
149.13116	318.0
150.1019	114.0
151.07159	80.0
151.27788	36.0
152.57613	28.0
153.06996	200.0
153.11569	32.0
154.07965	102.0
155.05261	48.0
155.08534	1044.0
156.09456	648.0
157.1002	2338.0
157.93983	44.0
158.08244	50.0
158.10634	328.0
158.35132	38.0
159.08083	234.0
159.11778	1574.0
160.08694	200.0
160.12019	156.0
160.56438	48.0
160.89523	32.0
161.05241	30.0
161.09587	1298.0
161.13132	1006.0
162.07135	30.0
162.0943	74.0
162.13757	148.0
163.11267	124.0
163.14766	468.0
165.0732	232.0
165.16208	90.0
166.07021	88.0
167.08647	266.0
168.09438	758.0
169.0679	172.0
169.10075	1180.0
170.10991	442.0
170.27339	44.0
170.85397	34.0
171.07985	204.0
171.11633	1862.0
172.08833	164.0
172.12827	74.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003KY
PEPMASS=417.332474
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 22.0533; sirius atomic difference: 4C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KY
SCANS=2548
ADDUCT=[M+H]+
EXACTMASS=416.32517429
FORMULA=N/A
SPLASH=splash10-07i2-0985300000-c9389ab64e825db31238
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=417.334245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 22.055; sirius atomic difference: 4C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003KZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003KZ
SCANS=2549
ADDUCT=[M+H]+
EXACTMASS=416.32694483
FORMULA=N/A
SPLASH=splash10-066r-0985200000-4a3f790fcc453e98be3c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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400.32346	2735.8
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418.26489	7642.5
419.23935	7011.6
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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1845.93884	204.0
1853.13696	344.0
1901.93933	224.0
1950.49792	220.0
1960.44861	216.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003L2
PEPMASS=419.315375
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 24.0362; buddy atomic difference: 3C, 4H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003L2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003L2
SCANS=2553
ADDUCT=[M+H]+
EXACTMASS=418.308074745248
FORMULA=N/A
SPLASH=splash10-015a-3942200000-c3616bd0bb2ec06cdd16
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03914	1588.9
53.33281	1381.6
55.01829	9200.8
55.05471	32193.1
56.9654	1916.3
57.03394	40067.4
57.07031	10989.3
59.04955	8139.5
60.04459	2030.2
60.08111	7529.2
67.05453	48869.1
69.03391	13051.6
69.07019	54037.7
70.06544	38363.0
70.07351	2373.0
71.04934	37328.3
71.08571	10082.4
72.08108	18395.4
73.0285	3189.5
79.05434	37696.7
81.03337	3885.8
81.07001	143176.4
82.07339	4380.5
83.04913	30739.2
83.08563	63107.9
84.08087	33060.2
85.02845	36688.9
85.06017	3077.2
85.06487	58371.8
85.08403	2309.7
85.10106	3330.3
86.0965	86687.8
87.04417	16590.6
87.09981	3530.2
88.03883	1564.8
89.05973	19601.2
91.05418	29293.7
93.06985	109997.9
94.0655	1613.2
94.07293	2618.7
95.04899	11347.3
95.08547	225373.8
96.08874	9060.5
97.02821	1948.7
97.06464	17008.9
97.10118	26244.3
98.09639	3513.7
98.10493	1772.6
99.04375	3498.9
99.0803	30951.0
100.08345	1692.1
101.05973	18074.2
103.1228	7117.2
105.06979	75819.0
107.04911	7642.9
107.08545	118072.1
108.08863	3912.4
109.06498	20394.2
109.09362	4204.5
109.10113	100365.6
110.07114	4356.4
110.10433	6258.8
111.07316	3261.6
111.0804	83274.6
111.11674	6943.7
112.11194	4176.3
113.05949	3892.3
113.09605	92197.9
114.09915	1785.0
115.07539	4141.7
116.07043	17047.5
117.06977	17228.2
119.08549	104715.1
120.0806	14394.2
120.08823	2639.8
121.06503	14383.6
121.10117	121878.5
122.02699	4338.5
122.10444	7552.1
123.08026	25995.8
123.11678	50457.9
124.11185	1913.5
124.12045	2365.1
125.09603	11416.1
127.03911	2683.2
127.07543	19004.5
127.11129	3702.1
128.10683	3597.3
129.07031	14196.1
129.09096	137744.8
129.10085	8015.0
130.06485	2765.4
130.09477	3269.7
131.06972	7691.7
131.08551	57672.0
131.10591	1922.6
132.08896	3589.8
132.10182	3657.1
133.0649	4111.3
133.08549	7325.1
133.10115	115715.4
134.10477	9336.0
135.08025	13449.5
135.11668	97365.1
136.11984	3884.1
137.05898	3050.5
137.09618	24898.3
137.13225	16133.5
139.07536	3171.4
139.1114	10712.9
141.06911	2663.8
141.09114	4058.0
142.07693	2424.4
143.08557	62675.2
144.10245	3167.1
145.10114	188904.2
146.10434	8248.0
147.08086	6219.4
147.11691	108589.4
148.12062	7267.7
149.02335	1980.2
149.09641	16691.3
149.13246	57463.7
151.07516	17042.6
151.11172	17907.4
151.14775	2877.0
153.09106	2770.4
153.12665	7972.1
155.08533	21783.6
155.10625	2972.6
157.10124	94444.0
159.08046	2404.0
159.11685	153004.4
160.12047	7612.7
161.09621	11292.9
161.13246	77134.2
162.0912	3519.3
162.13597	2857.5
163.07547	1888.6
163.11171	26563.4
163.14807	24161.4
164.10609	2382.3
165.09123	14849.5
165.11339	2035.5
165.12714	10852.9
167.07059	2101.8
167.08467	2825.5
167.10643	2446.2
168.17377	3035.5
169.08788	3526.3
169.10112	57592.6
169.1226	4132.8
170.10477	2228.4
171.11665	87843.5
172.12132	2471.2
173.09673	5934.1
173.13246	75559.3
174.13556	3024.3
175.09697	5033.2
175.11185	14269.0
175.14787	33268.9
177.0905	3750.9
177.11362	2207.1
177.12773	13162.2
177.16403	12341.9
179.14275	3727.4
181.10115	14381.4
181.1218	3134.5
183.10031	2445.0
183.11665	66141.4
184.12038	4129.9
185.09627	2566.5
185.11664	3986.0
185.13237	67925.6
186.13597	3874.3
187.11108	6937.1
187.14803	77221.8
188.15117	2752.0
189.12741	12064.0
189.16342	29813.9
190.1662	2481.4
191.10611	8885.1
191.14265	3167.4
191.17981	2189.7
193.10141	2720.5
193.12251	2054.6
195.11681	31863.4
196.1221	2877.0
197.11592	3416.0
197.13257	70241.7
198.13675	2962.7
199.11118	4185.1
199.14798	77318.8
200.15154	2312.5
201.12698	9300.6
201.16353	48958.3
203.10583	2859.8
203.14319	21185.2
203.1794	15689.4
205.1219	7156.3
205.15889	10444.9
207.10002	2470.6
207.11705	6158.4
209.11707	1922.2
209.13301	28448.5
210.13902	2165.8
211.14804	77008.8
212.15245	7199.2
213.12646	7176.8
213.16362	80235.5
214.16797	3576.3
215.14342	21721.6
215.17935	31593.2
216.18448	2303.4
217.15886	22874.6
217.19525	3522.7
219.17458	2756.4
221.13312	7207.7
221.15211	5148.9
223.14935	31530.1
223.16962	6805.1
224.15417	2312.3
225.1078	2342.6
225.12869	2376.7
225.16377	66987.5
226.16809	6875.1
227.14381	6877.2
227.17924	45856.5
228.07732	2027.0
229.15857	46257.7
229.19353	17588.3
231.17426	19641.8
233.13005	2475.8
233.1532	2689.2
235.14767	6625.5
237.16403	31429.3
238.16936	2334.2
239.17943	77432.3
240.1828	8942.2
241.15912	14449.3
241.19514	37761.3
242.19907	2048.9
243.17445	31119.6
243.21059	3302.6
244.17795	1831.2
245.15297	6333.0
245.1895	7898.5
247.16922	20931.9
249.16432	13751.6
249.18616	2151.3
251.15411	4155.8
251.17908	97577.2
252.18372	8516.3
253.19507	63244.1
254.19861	7695.4
255.17543	19203.5
255.21057	18045.8
257.18945	44554.4
258.19275	2452.2
259.1691	6394.8
259.20477	9872.2
261.18384	13799.4
261.21994	3369.7
263.17868	13604.0
263.20209	2145.8
265.19543	22200.6
266.19937	2231.8
267.17365	9394.7
267.20941	11113.5
269.16196	4820.2
269.18954	56769.4
270.19305	8143.4
271.20407	21846.3
273.1853	2770.4
273.21887	2934.6
275.20071	12844.9
277.1915	12139.2
279.20898	14970.4
279.23654	18053.0
280.23535	7499.7
281.19315	4239.7
281.2258	18576.1
283.20477	23617.0
283.2413	23180.2
284.245	2291.1
285.18369	2884.7
287.20068	22249.9
288.20187	6483.3
289.216	10896.7
291.20822	16755.0
292.22574	3138.3
293.22647	13215.3
295.14243	2442.2
295.21011	5378.9
295.24118	28703.8
297.21997	17913.3
299.23563	8143.8
301.21759	1891.1
301.25012	3768.8
305.22543	14502.9
307.24246	17725.2
309.22028	15007.7
309.25656	11612.2
311.23627	4262.7
313.21689	2436.4
313.25162	8382.5
315.23248	3465.7
321.25751	52005.0
322.26047	3318.6
323.20261	2580.9
323.23645	16801.6
323.26892	2477.7
325.25238	3864.5
326.09229	6575.1
327.22986	2985.2
328.10498	2384.1
331.18689	1851.5
337.289	6868.3
339.26825	32846.7
340.27094	2096.2
341.2486	8851.0
347.27347	79934.4
348.2764	7310.4
353.24628	2920.0
353.28543	3144.5
355.30194	2292.1
356.10315	2962.5
365.28384	171879.8
366.28754	18267.5
371.29584	17721.4
374.11163	13143.2
382.32037	2234.2
383.21506	8811.6
383.2944	341593.1
384.298	37920.2
401.23178	17531.9
401.30487	113401.3
402.10751	7933.8
402.22839	2868.6
402.30807	15447.8
418.22675	12206.6
418.30716	2619.7
419.24136	441575.4
419.32443	74189.8
420.24298	64509.9
420.32257	8432.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003L3
PEPMASS=419.315918
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 24.0367; sirius atomic difference: 3C, 4H, -1O; buddy atomic difference: 3C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003L3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003L3
SCANS=2554
ADDUCT=[M+H]+
EXACTMASS=418.30861796875
FORMULA=N/A
SPLASH=splash10-0gc0-1479300000-a24d31cc9ca4536d8042
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
69.06975	3629.8
69.385	2245.7
73.25515	2954.2
78.01823	2564.1
80.62347	2271.8
81.06965	5853.2
85.06451	8625.5
95.08522	11775.8
97.10102	2707.7
99.08008	5775.3
107.08516	6213.0
109.10088	6297.0
109.38637	2501.9
113.09572	8868.8
119.08561	3370.8
121.10074	7939.9
123.11664	4622.4
126.9801	2474.4
129.09071	6749.6
131.08513	3059.4
133.1011	6932.1
135.11647	6705.8
140.46176	2240.8
141.09093	3144.9
145.10075	7143.5
147.11641	4667.1
148.69934	3251.3
148.71124	3553.5
149.13268	2882.4
151.11166	4199.8
159.11646	7411.8
161.13194	6382.2
163.11168	3334.8
165.12666	2872.4
167.10651	3098.9
169.10059	5283.0
173.13203	5165.3
173.3813	28603.2
175.11229	3255.7
175.1476	6564.2
177.12741	3453.7
177.16339	2775.0
179.10643	2528.5
179.14233	4394.1
183.11693	2955.8
185.1319	3068.1
187.1481	8894.4
189.16354	3274.1
191.1795	3486.7
195.13864	2545.8
197.13216	2766.4
201.16373	6936.8
202.93867	2788.3
203.14247	2944.0
211.14772	4502.7
213.16341	10181.4
220.60641	2998.9
223.06013	6748.4
223.14902	3824.7
223.16891	4568.4
225.16118	10247.4
226.1626	9405.0
227.17989	5650.2
229.15875	3180.3
231.17424	6860.1
237.16432	4014.8
239.17906	17878.9
241.15822	2597.7
245.51019	2706.5
249.16447	3505.5
251.17915	25022.4
253.19475	7250.9
255.17268	3790.7
255.21121	3528.4
257.18976	16462.2
259.20663	2581.2
260.14743	5108.3
263.17966	5253.7
265.19498	7754.6
267.63165	2890.7
269.18973	26236.0
271.20529	10690.2
273.14822	3117.7
275.20056	4920.7
276.20621	11851.1
279.21066	8237.0
281.18936	4256.2
281.22635	14883.0
283.20566	17463.5
285.1842	3142.1
287.20029	28675.7
291.2113	3246.6
295.20593	3194.5
295.24173	3108.8
297.22147	7414.0
299.19992	4146.4
299.23676	20346.9
304.2023	4136.1
305.22659	11189.8
307.24237	8109.8
313.25162	4766.6
315.23148	4876.2
321.25781	10591.0
323.23709	29516.3
325.25327	8453.9
339.2681	21502.2
341.2475	21789.7
347.27332	43334.4
355.22705	3513.6
355.2634	3493.4
357.27875	12036.8
359.25836	8978.6
365.24869	5506.5
365.28427	107280.7
383.22183	5565.2
383.25943	10301.5
383.29498	105342.2
391.22299	3123.2
401.23282	6098.1
401.27298	5992.4
401.30539	67209.1
419.17667	12982.4
419.21207	3532.7
419.24271	16104.5
419.28317	5452.5
419.31586	31907.0
419.40677	2950.1
419.43628	16879.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003L4
PEPMASS=419.316504
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 24.0373; sirius atomic difference: 3C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003L4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003L4
SCANS=2555
ADDUCT=[M+H]+
EXACTMASS=418.30920437002
FORMULA=N/A
SPLASH=splash10-0159-3954200000-6180f6c5ba91387821be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.783	844.5
52.54288	618.3
55.01858	1169.0
55.055	15158.3
57.03439	3296.8
57.07061	1495.4
59.04985	905.9
67.0549	7751.2
69.03423	1510.9
69.07058	5020.9
70.06578	6494.5
71.04976	3505.6
72.08139	3659.3
76.57254	760.9
79.05485	4821.6
80.05028	913.0
81.07043	20546.0
82.06558	1025.4
82.07368	998.2
83.04971	3702.2
83.08604	25958.5
84.08128	16587.6
84.08928	1246.0
85.06532	12890.5
85.89687	650.2
86.06059	947.5
86.09683	8474.6
90.05541	1271.3
91.05483	3192.0
93.07021	15870.6
95.08592	43319.0
96.08913	3716.1
97.06521	3830.9
97.10153	4420.6
99.08091	4274.1
100.07603	1522.9
101.06022	2764.9
105.07023	12988.6
107.04942	2905.2
107.08585	21937.9
108.08128	8729.5
108.0887	1210.6
109.06526	2799.9
109.10145	18995.7
110.07147	1166.5
110.10459	1703.6
111.08061	9823.0
111.11689	1079.1
112.08498	767.6
113.09634	17578.1
114.09976	2955.2
115.08651	685.8
116.07066	3935.3
117.07024	1467.4
119.08565	18104.6
120.08081	2834.1
120.08846	1930.0
121.06483	4648.2
121.10133	18351.8
122.10474	1476.3
123.08067	2701.0
123.11681	7630.8
124.07587	3332.2
125.09559	2922.6
126.08253	1562.6
126.09148	35254.4
126.10063	1168.2
127.07539	4634.4
127.09563	832.0
128.07072	930.0
129.06995	1098.4
129.09123	15765.7
129.10117	1076.1
130.06531	4155.9
130.08603	1813.9
131.08542	7491.6
132.06587	3028.7
132.10191	1035.8
133.06505	735.7
133.10118	19980.0
134.09604	1126.3
134.10506	902.0
135.08054	3695.3
135.11693	23946.5
136.12054	1141.8
137.09587	3366.2
137.13277	1372.5
138.09109	1596.1
139.11185	2625.8
140.44746	690.8
141.0905	924.8
143.08572	6197.4
144.04414	1054.6
145.10112	26093.7
146.10493	3492.3
147.08025	856.0
147.11681	21657.0
148.12032	1062.2
149.06049	722.0
149.09628	1433.3
149.13261	12107.5
150.09126	5275.0
150.13615	820.8
151.11143	4216.6
153.12758	835.7
155.08464	2830.1
155.10699	737.8
157.10124	10229.9
159.11671	20233.9
160.12022	1601.8
161.09604	6027.8
161.13242	16804.1
162.13596	3006.1
163.11169	6984.9
163.14801	4655.0
164.06969	1046.8
165.12733	4348.4
166.08618	8555.8
167.0695	1026.5
167.08205	998.7
168.08778	1426.0
168.10193	26388.8
169.10034	7707.2
170.10634	818.2
171.11697	10811.4
172.12035	869.0
173.09508	1413.6
173.13274	12592.1
174.13571	1620.5
175.11148	5930.4
175.14828	7014.1
177.12724	3558.1
177.16368	1718.3
180.10201	8578.4
181.10271	1340.3
181.12193	1509.2
183.11694	7608.5
184.11981	1254.8
185.13266	13016.2
186.13567	801.1
187.11189	1577.2
187.1481	24203.2
188.15187	4209.3
189.12741	1697.4
189.16368	11074.0
190.16734	897.3
191.14336	2779.8
195.11635	5307.3
196.12187	927.4
197.13261	9450.7
198.13689	1531.9
199.14828	13345.1
200.15178	1580.5
201.12688	1403.6
201.16371	12081.8
202.16655	1062.8
203.14299	4150.4
203.17966	5605.2
204.10199	888.5
205.15857	6499.0
206.08005	848.4
209.13182	4537.2
211.14793	10045.4
212.15137	1394.5
213.12836	945.5
213.1637	13431.9
214.1666	1281.6
215.14301	3676.5
215.17921	5808.2
217.15782	6012.5
220.09628	1014.2
221.15315	1031.4
223.15034	5170.2
223.1684	1276.8
224.15175	1281.3
225.16335	11109.8
226.16716	1354.6
227.10306	3095.6
227.14288	1317.2
227.17935	8050.8
228.1828	2859.2
229.13721	807.0
229.15903	6006.3
229.19495	3902.6
230.16171	2824.0
231.1747	5036.4
233.09808	876.0
235.16881	1196.2
237.10162	1188.4
237.1638	6038.9
238.1671	3121.1
239.17909	12342.6
240.10144	991.4
240.18254	2978.0
241.11913	1156.9
241.15764	1736.4
241.1947	7863.3
242.19896	1131.1
243.17484	4715.0
244.17747	1483.8
245.15401	1031.1
245.19002	3313.6
247.16896	1434.6
249.16338	1751.4
251.11766	939.5
251.17909	13054.7
252.18279	4612.6
253.19493	10217.4
254.19858	3033.9
255.11104	1124.8
255.17386	6167.7
255.2099	7000.0
256.17737	4486.7
257.12875	12572.6
257.18976	10055.4
258.19415	1585.4
259.20535	1103.5
261.18478	1610.1
265.19531	3804.2
266.19873	839.9
267.17453	1225.9
267.211	3951.0
269.19006	12736.1
270.19412	3901.6
271.20557	9008.3
272.20789	1007.2
273.18475	2964.4
275.17419	2432.1
275.20117	4020.7
277.19263	1165.8
278.19934	848.8
279.11249	1006.8
279.21014	4550.1
280.21616	1026.1
281.22598	4729.3
282.23026	963.8
283.10727	1390.6
283.20624	6752.7
283.23874	2607.6
284.20923	1492.2
285.12256	4111.5
287.20053	22916.3
288.20309	5152.7
289.21661	1548.5
291.1337	3672.9
291.16861	1634.4
291.2092	1575.6
293.11871	1416.3
293.18619	6973.9
293.22525	1599.4
294.13406	5778.5
295.14407	25861.0
295.24127	5314.9
297.22156	4454.1
299.23715	5557.5
301.11862	831.5
301.21756	2145.2
301.24976	1265.6
303.1348	10453.0
303.16852	1462.5
303.23126	1096.1
305.2265	3270.6
307.24133	3698.4
308.20865	1241.6
308.24493	925.1
309.2204	4103.3
309.25552	1117.3
310.22437	1004.2
311.23694	3852.1
313.21881	1208.9
313.25305	2679.6
315.14862	986.5
315.23059	5171.6
316.2348	1021.3
317.24713	4106.8
321.25754	7231.6
322.22537	1602.5
322.26004	1395.2
323.23691	3413.2
324.24213	1274.7
325.2514	3623.9
327.22949	1087.4
329.16116	939.9
330.13116	1180.3
337.25238	912.1
339.26675	6777.4
340.27304	1104.9
341.24728	1644.1
344.17245	1644.1
345.18048	5951.1
346.26108	1346.4
347.27252	19558.1
348.27695	4179.5
355.26404	1289.4
357.15909	1521.9
357.27768	1511.0
360.17017	1503.3
364.27066	7855.1
365.28369	58807.3
366.28711	13863.5
373.15442	1427.0
375.16827	2839.8
382.27994	12108.0
383.29434	91176.5
384.29675	27203.8
385.15417	3122.6
400.21729	1154.3
400.28882	9242.8
401.14481	1101.4
401.22806	4318.5
401.30469	48140.7
402.18674	6035.1
402.23193	1419.9
402.30399	12933.7
403.16428	7570.8
416.21964	1551.9
418.16995	1612.6
418.2244	10817.5
418.3045	6194.2
418.33157	4789.4
419.24002	38955.9
419.31552	26910.2
420.1908	12343.3
420.23956	12423.7
420.31378	6718.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003L5
PEPMASS=419.316341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 24.0371; sirius atomic difference: 3C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003L5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003L5
SCANS=2556
ADDUCT=[M+H]+
EXACTMASS=418.309041388108
FORMULA=N/A
SPLASH=splash10-00kb-2973200000-0230f4d298bc930ceec1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03891	1372.1
55.01815	1527.1
55.05437	28229.2
55.05731	3557.8
56.04989	1132.9
56.05793	1308.3
57.03363	6924.4
57.07018	2057.9
59.04945	1195.5
67.05421	15307.7
69.03367	1934.8
69.06981	14312.8
69.07387	1727.2
70.06506	8463.0
70.1636	1633.7
70.16756	1964.8
71.049	7639.9
71.08544	3522.2
72.04413	742.7
72.05267	945.4
72.08064	4269.0
72.08421	947.7
73.06507	798.7
73.17551	654.4
74.06001	1221.0
76.03919	939.1
79.05478	12638.0
81.03329	1166.1
81.07045	38852.9
82.06538	1629.0
82.07301	1663.7
83.04963	8038.6
83.08605	46765.5
83.09042	2476.1
84.04417	1882.5
84.08131	25521.6
84.08862	2046.6
85.0283	796.7
85.06532	24017.1
85.08397	1154.7
86.05991	1462.9
86.06796	977.7
86.09693	9093.9
87.044	1187.9
87.09935	997.3
88.03887	887.9
90.05476	1124.6
91.0545	11584.1
93.07035	34108.6
94.07299	1325.5
95.04894	3660.0
95.08596	100164.9
95.09151	5005.6
96.08828	4113.7
97.06528	6789.8
97.10175	9195.3
99.04385	1965.7
99.08079	10159.6
101.06017	7768.8
102.05473	1068.3
105.07021	26973.9
106.07279	1195.1
107.04859	1872.0
107.08586	50833.4
108.08018	13228.2
108.0883	4290.1
109.06532	7504.0
109.08393	841.6
109.10149	42489.7
110.05964	1335.6
110.07065	3457.4
110.10404	1915.5
111.04327	1601.0
111.08077	21220.5
111.11653	1038.3
112.07562	976.3
112.08312	1514.9
113.05927	1408.0
113.09639	38364.7
113.10372	1748.7
114.05469	1056.9
114.09126	1199.5
114.09888	1886.8
115.07497	1119.0
116.07006	4171.8
117.0701	6090.5
119.08577	35374.7
120.08012	10284.6
120.08876	2862.1
121.06509	7111.6
121.10138	41733.3
122.10388	3333.7
123.05499	2942.0
123.08071	7963.8
123.11702	17280.5
124.03966	789.6
124.076	13606.5
124.12009	1042.3
125.08286	3542.9
125.09631	9791.7
126.09149	52295.0
127.0754	11894.9
127.09377	3833.8
127.11115	1298.9
128.06061	975.2
128.07013	3016.4
128.07854	929.3
128.14261	1007.9
129.0538	911.7
129.06938	1892.6
129.09114	33520.5
129.10027	1468.8
130.06532	7720.4
130.0854	4714.4
130.09406	1919.2
131.08566	20911.3
132.06461	1647.4
132.08855	1601.7
132.10167	1147.1
133.10129	44984.6
134.09537	1112.1
134.10405	3284.8
135.08086	10251.0
135.11687	45504.1
136.06195	871.3
136.07478	1755.0
136.12022	3013.9
137.04538	3274.2
137.05931	1567.4
137.09608	6270.6
137.13197	5222.2
138.09048	5490.3
138.09949	976.1
139.07483	1204.7
139.11089	4014.8
143.08562	17584.7
144.07924	1081.6
145.06438	1130.9
145.10126	59944.4
146.1042	2095.3
147.07948	2961.6
147.11688	50811.2
148.07491	1175.0
148.11938	4177.9
148.6331	857.5
149.09619	6130.6
149.12151	1320.5
149.13246	30925.0
150.09094	7400.9
150.13509	3411.2
151.07501	1156.3
151.11163	9689.7
153.12669	1444.7
155.08545	7212.8
155.10561	1551.5
156.07614	1636.0
157.10109	26363.0
158.10413	2131.8
159.07953	4396.4
159.11693	53228.0
160.07503	956.6
160.11995	5358.8
161.0705	792.8
161.09601	12575.3
161.13251	33321.8
162.09019	1771.6
162.11237	921.6
162.13501	5507.0
163.1118	18125.9
163.14799	10918.2
164.06999	3826.8
164.11423	1464.2
164.15074	1406.8
165.09035	1273.9
165.12691	8675.9
166.08609	30018.1
167.06902	1603.5
167.08159	1323.1
167.10623	3131.7
168.10187	43951.6
169.06137	1030.7
169.10107	16475.1
170.10457	3411.8
171.10226	1029.2
171.11678	26643.3
172.1201	1531.1
173.09534	5545.9
173.13255	27838.4
174.13518	3478.0
175.1115	12158.3
175.1479	16754.2
177.12721	11640.4
177.1629	4164.9
178.08542	1905.3
178.13106	974.8
179.14183	1088.3
180.10185	21582.4
181.10184	6223.8
181.12128	4163.8
183.11693	18230.2
184.12056	1651.5
185.11655	1195.0
185.13255	27301.4
186.1358	1434.0
187.1111	4338.9
187.14825	55753.0
188.06841	1985.7
188.15201	6690.6
189.08864	978.7
189.12799	6396.5
189.16374	24218.1
190.16597	1566.6
191.14217	4649.7
191.17824	948.4
192.10136	2055.0
193.10426	791.1
193.12221	1415.5
193.15807	1237.4
194.11711	1054.3
195.11667	9139.8
196.12125	1342.7
197.13232	21890.1
198.13571	3790.5
199.11105	1462.3
199.12984	1132.9
199.14824	30867.3
200.15134	3454.8
201.12669	4669.7
201.16373	25303.9
202.16714	3076.8
203.10544	1465.6
203.14288	6554.5
203.17966	11389.0
204.10184	1791.3
205.12215	964.4
205.15845	11450.3
206.08025	3381.0
206.16112	1437.2
207.11584	1833.5
207.13586	1319.0
207.17458	1099.0
209.09201	1775.2
209.13309	8378.0
210.13448	1091.6
211.11154	1063.8
211.1306	1283.3
211.14851	23511.9
212.15108	4499.4
213.1292	2014.3
213.16389	29127.2
214.16634	3715.8
215.14287	8815.1
215.17889	11090.2
216.14696	1063.9
216.18115	895.3
217.12238	1077.5
217.15849	11296.8
217.19347	988.3
218.07962	1141.3
218.16092	1812.7
219.13692	1278.7
219.1734	3730.6
220.09763	3498.3
221.13268	1673.6
221.15312	3207.4
223.14822	8110.1
224.15166	1498.1
225.16383	23055.1
226.1667	3861.5
227.10245	12732.7
227.14221	3615.2
227.17888	19454.9
228.10442	2038.0
228.1828	3281.7
229.15877	16680.7
229.19441	6557.5
230.16132	1985.6
230.19836	1427.0
231.13869	1224.9
231.17444	9883.5
232.09607	1482.8
232.17606	952.4
233.09944	1440.5
233.132	1103.2
233.15317	1178.2
233.18941	972.9
235.12289	5804.0
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235.16826	6940.3
237.10065	1009.6
237.16388	15579.4
238.16705	3887.9
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241.15698	4206.5
241.19473	17375.0
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242.19743	1129.5
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243.17392	13861.0
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245.15239	1467.3
245.18932	4893.0
246.11133	1838.3
246.19273	968.0
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249.1386	3322.9
249.16309	3449.3
251.17935	28683.4
252.18297	6368.2
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254.19815	6932.0
255.17442	12544.6
255.21027	13004.8
256.1777	4969.7
256.21375	1318.5
257.12766	3706.4
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258.19299	3603.9
259.16852	1287.5
259.20615	2082.4
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263.17853	3407.3
264.18335	1202.4
265.19617	7585.9
266.19849	1598.2
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268.21344	1082.7
269.19	29208.4
269.2207	1734.3
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272.20859	4338.1
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273.18503	7205.0
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274.10883	1367.8
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274.22495	1192.4
275.17368	3860.1
275.20059	10713.6
277.19446	4712.4
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280.21378	2091.3
281.19434	1702.5
281.22672	9263.2
282.22882	1053.0
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284.2088	3540.4
285.12228	1329.9
285.15646	1355.6
285.18637	1723.6
285.2218	3473.2
287.1687	1564.9
287.20071	46455.2
288.20514	8522.7
289.15594	1615.7
289.21616	4622.8
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291.16928	3503.6
291.2113	7463.4
292.11783	6567.0
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293.15067	1337.4
293.18765	9591.6
293.22391	8345.3
294.13629	169165.1
295.14362	266644.7
295.2037	6465.0
295.24219	10005.3
296.14252	5481.1
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296.24722	1510.2
297.22128	7210.2
298.22565	1849.1
299.202	3363.1
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301.1203	979.5
301.15387	3904.4
301.21649	6328.8
301.24973	2191.6
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305.22647	7102.2
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311.23709	6179.3
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315.23203	12250.9
316.23318	1376.3
317.24728	9778.2
318.25104	1014.6
321.2233	1276.7
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322.26105	1758.0
323.23691	5777.7
323.27219	1646.1
324.2421	1748.4
325.25177	6713.2
327.23239	3336.7
328.23737	1282.3
329.24826	4508.1
331.26285	2052.2
337.21539	1127.7
337.25235	1640.5
337.28882	3154.3
339.26895	15305.9
340.27222	3593.6
341.24728	4621.1
343.16525	12494.0
343.26041	1645.4
344.17358	16065.2
345.17953	8529.7
346.18335	1146.7
347.2735	40727.8
348.27713	11722.8
355.26346	2091.7
355.30264	1156.4
357.28064	2102.4
360.16199	922.3
360.29074	1674.6
364.27026	7594.9
365.28381	126788.4
366.28708	33414.9
375.17438	1072.6
382.27927	7475.6
383.29459	207527.5
384.29712	53995.1
400.23648	1294.7
400.29575	4699.2
401.23288	7858.4
401.30545	100202.5
402.18829	1685.0
402.23166	1571.6
402.26132	1175.3
402.30722	25690.8
416.21896	3632.2
418.21475	55373.7
418.34402	9947.7
419.20001	37970.4
419.24146	128952.8
419.30038	32450.8
419.31863	37119.2
420.2359	58937.5
420.32858	13693.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003L6
PEPMASS=419.316498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.9829
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 24.0373; sirius atomic difference: 3C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003L6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003L6
SCANS=2557
ADDUCT=[M+H]+
EXACTMASS=418.3091978
FORMULA=N/A
SPLASH=splash10-0007-0692000000-9cc72a968ca785d450ac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
74.39542	85.0
91.05625	82.0
92.54272	87.0
105.07361	181.0
107.08828	87.0
108.07908	88.0
109.06712	85.0
113.09785	284.0
119.04675	120.0
119.08665	93.0
120.08503	77.0
121.10255	149.0
123.07863	111.0
126.09213	121.0
130.06404	863.0
131.06215	193.0
132.00867	110.0
132.0862	87.0
133.10092	267.0
143.08633	348.0
145.10005	794.0
147.07932	153.0
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151.97363	87.0
157.10078	220.0
159.11861	179.0
161.10371	115.0
161.13043	297.0
163.1116	83.0
165.07387	107.0
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419.24463	96.0
420.15891	108.0
442.23346	82.0
457.24719	78.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003L7
PEPMASS=419.33432
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 24.0551; sirius atomic difference: 7C, 4H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003L7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003L7
SCANS=2558
ADDUCT=[M+H]+
EXACTMASS=418.327020068359
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003L8
PEPMASS=419.331602
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 24.0524; sirius atomic difference: 7C, 4H, -4O; buddy atomic difference: 7C, 4H, -4O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003L8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003L8
SCANS=2559
ADDUCT=[M+H]+
EXACTMASS=418.3243023314
FORMULA=N/A
SPLASH=splash10-067j-1941000000-c9895ade9cdf1212e4eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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284.21057	3626.1
285.22269	6990.4
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290.20212	2491.5
291.20944	16357.2
292.2146	6266.8
293.18997	2737.2
293.22656	9541.2
294.22998	3621.9
295.20654	28935.0
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296.21014	11944.7
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297.22131	9173.5
298.2261	2749.7
303.21179	4146.8
304.21674	2134.9
305.22748	9610.7
306.22971	2969.1
307.20618	7219.8
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309.22171	65288.0
310.22485	24201.4
311.23679	3694.1
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317.2276	7351.5
318.23071	2663.3
319.24332	10718.5
320.24658	2498.6
321.22223	15465.8
321.25912	9007.3
322.22556	6704.7
323.2366	14850.2
324.24118	6797.4
325.25354	3977.7
331.24207	12980.0
332.24756	3638.2
333.25842	32126.1
334.26163	15917.4
335.23767	47321.7
335.27402	4739.6
336.24081	20200.8
337.25284	9103.0
338.25485	2818.6
345.25809	2523.8
346.26309	2443.6
347.27301	2601.4
348.27802	2367.5
349.25348	18142.0
350.25592	14375.5
351.26819	3533.5
359.27289	4084.5
361.28961	9917.3
363.26956	18914.6
364.27017	12230.7
375.30798	2069.1
376.27548	6964.4
377.28455	14211.9
378.2869	7605.4
391.29633	2962.4
401.32111	29633.1
402.32492	18289.6
419.33127	143074.8
420.33487	91355.3
421.34326	12030.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003L9
PEPMASS=419.330881
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 24.0517; sirius atomic difference: 7C, 4H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003L9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003L9
SCANS=2560
ADDUCT=[M+H]+
EXACTMASS=418.323580920975
FORMULA=N/A
SPLASH=splash10-014i-1695400000-6e0e8dd273b3eb3b9bb3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.07008	47528.6
83.04925	4987.5
83.08571	68584.0
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91.05418	5105.9
91.91546	2878.0
93.07003	23115.1
94.05051	1936.0
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97.06476	4082.1
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99.08047	4140.2
105.06999	17256.2
107.0855	57696.5
109.10126	89405.9
111.08027	3808.5
111.11679	14507.4
113.09621	3358.4
117.07031	2155.6
119.08568	31511.7
121.06469	2463.8
121.1012	84167.0
123.08022	3182.5
123.11686	32882.2
125.09597	3102.9
125.13264	3494.3
131.08591	16518.5
133.10109	23127.5
135.11679	21021.9
137.09607	3303.9
137.13219	23315.4
139.11176	19702.7
141.07019	3461.1
142.07799	3657.4
143.08546	41485.5
145.10138	26169.4
147.11699	26983.7
149.13274	26632.1
151.14778	2472.9
155.08554	32419.0
157.10139	68648.1
159.11705	64071.9
161.13336	15090.8
163.14806	23033.2
165.12755	10849.4
165.16437	4366.3
167.08524	2833.4
169.10135	93824.5
170.10939	2934.6
171.1169	56850.7
173.1319	15285.1
175.14787	5056.0
177.12741	88705.2
177.16278	2821.6
179.08539	9162.3
180.09305	3802.6
181.10143	27997.7
183.11697	71679.9
185.13246	32483.3
187.11192	3901.8
187.14774	3380.2
191.1794	2896.0
193.10129	19512.8
194.10828	10589.7
195.11679	76212.0
196.12503	4348.3
197.09612	2844.8
197.13246	66152.7
199.14809	42160.3
201.12726	25704.8
205.10222	2887.3
206.10849	2698.8
207.11674	53514.2
208.12451	10207.9
209.13254	77201.5
210.14108	4223.7
211.11662	2415.2
211.14818	93912.9
213.16441	22839.2
219.11728	16981.4
220.12453	4764.6
221.13254	56585.9
222.13986	4132.1
223.14824	59467.8
224.15585	4399.1
225.12848	2735.7
225.16399	59991.2
227.17969	4911.2
229.15862	3260.0
231.11687	2747.5
231.20998	2218.5
233.13316	30996.6
234.13921	4881.0
235.14827	51076.5
235.49649	2217.1
236.15686	2690.7
237.12747	3530.0
237.16356	54925.2
239.14186	3700.4
239.17953	26893.7
241.15883	4305.0
241.19534	3268.8
243.21123	4157.9
245.13258	4740.6
246.13976	4398.4
247.14777	32669.6
248.15469	7979.8
249.16379	62514.7
250.1701	3400.4
251.14218	4711.7
251.1794	72300.9
253.15848	15461.6
253.19476	9401.4
255.21046	19047.5
259.14944	2901.9
260.15454	3521.1
261.16339	28046.0
262.17178	8792.6
263.1795	67519.4
264.18646	10332.3
265.159	14654.6
265.19504	66638.9
267.17563	22704.0
267.21039	220467.2
269.19009	32420.5
269.2262	33694.8
273.16486	4342.1
274.17224	2869.9
275.17923	51953.0
276.18643	5377.3
277.19458	66719.5
277.22293	3398.6
279.17551	7862.0
279.21057	27236.5
281.18985	27080.2
281.22595	38568.0
283.20404	10936.6
283.23965	3939.5
287.17938	4348.7
288.1875	2813.4
289.19461	59419.8
290.19974	3142.7
291.21042	38660.6
293.18967	32097.6
293.22604	51610.9
295.20538	98083.0
295.24158	20821.1
297.22177	5117.3
303.21094	31304.2
305.22568	30309.3
307.20529	77796.3
307.2417	185031.8
309.22134	70405.7
309.25586	8031.6
311.2363	2861.3
317.22714	29389.0
318.23535	3681.7
319.24255	70482.5
320.24918	3073.9
321.22098	39333.2
321.2579	47364.5
323.23746	18115.0
325.25394	3383.9
331.24216	62115.6
332.25165	2904.4
333.25757	43884.0
335.23657	41877.6
335.27368	32391.5
337.2529	20349.2
343.24231	3470.9
345.25815	59547.5
347.27368	27637.1
349.2529	49417.0
357.26202	2927.8
358.26593	3964.6
359.2728	23451.0
361.28958	12505.1
363.26816	171747.8
375.30429	67972.6
376.27219	3447.4
377.28479	17715.3
389.31885	15577.1
391.33487	20578.0
401.26614	4937.2
401.3204	212234.6
419.33093	724245.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LA
PEPMASS=419.331211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 24.052; sirius atomic difference: 7C, 4H, -4O; buddy atomic difference: 7C, 4H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LA
SCANS=2561
ADDUCT=[M+H]+
EXACTMASS=418.3239113474
FORMULA=N/A
SPLASH=splash10-01b9-4976100000-3c1d63a7c523597abb44
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.45852	2186.5
53.86936	2600.0
55.05492	40805.8
57.07042	13549.9
64.19648	8588.6
64.20012	32665.5
64.20693	2551.7
67.05476	4063.7
69.03372	3586.1
69.0705	171196.1
70.07389	3634.4
73.85493	2341.6
79.0548	3202.7
81.07028	17021.3
83.04968	4897.3
83.086	21046.4
91.05435	4011.4
93.07025	5409.5
95.08597	42926.1
96.08931	4017.1
96.77486	4425.5
97.06517	55231.8
97.10149	71293.5
98.06825	3487.9
98.10456	3109.7
99.08057	13012.1
105.07018	6177.7
107.08605	21754.2
109.10137	35159.2
111.04367	9279.5
111.08031	4512.1
111.11704	119516.7
112.12069	8895.1
119.08569	13079.7
121.10136	32456.8
123.08048	4466.4
123.11692	28469.1
125.09628	3030.6
127.11221	5822.6
127.90878	2716.5
131.08536	3384.3
133.10135	15769.1
135.11725	20176.8
137.09608	18591.7
137.13251	41265.5
138.13596	3694.2
139.11089	9266.5
139.51782	2085.0
143.08551	3254.2
145.10152	10341.7
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149.13208	6187.7
151.11124	3409.0
155.08618	3193.0
157.10124	32682.8
159.11658	5330.0
161.13216	14008.9
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165.12758	5274.3
169.10124	60410.9
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172.1198	13459.2
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180.1465	11420.1
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185.13216	22552.8
187.14781	4662.5
195.1165	5271.7
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198.13498	3274.6
199.14911	4612.8
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203.10428	3056.9
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211.11197	35462.1
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212.15164	3900.1
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213.16318	5413.2
221.13217	4747.2
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224.15231	2804.8
225.12656	8468.0
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235.14772	5953.9
237.16347	24206.0
238.16687	3135.4
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277.19705	3866.3
279.21002	6015.6
281.18951	65797.8
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282.19312	13312.8
282.22513	3134.8
283.20471	12740.8
287.16159	3940.2
291.21021	21007.2
292.21347	2745.4
293.22565	25248.4
294.22961	3321.6
295.24161	31608.0
296.24432	3812.2
297.22058	5709.7
305.22644	11969.4
307.24124	35208.0
308.24521	2984.2
309.22153	44256.3
309.25604	4482.8
310.22418	4167.7
311.23608	3317.9
319.24335	4769.8
321.22089	11802.6
321.25656	68561.7
322.26102	12815.0
323.23676	237861.8
324.24002	36120.1
333.25766	13704.4
334.25882	2633.5
335.23639	46373.6
335.27219	4203.6
336.24094	4093.2
337.2514	12950.6
345.25574	2459.7
349.20984	4142.1
349.25201	93534.9
349.29404	4526.8
350.25513	23262.6
351.26547	3995.3
363.2681	18226.1
364.27066	2872.3
376.27539	14647.8
377.28284	11900.2
401.31949	19937.8
402.32166	2572.7
419.3306	99322.4
420.33496	25024.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LB
PEPMASS=419.339996
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.9835
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 24.0608) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LB
SCANS=2562
ADDUCT=[M+H]+
EXACTMASS=418.33269634
FORMULA=N/A
SPLASH=splash10-00ko-0792000000-34f97f71b093e75b8c81
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.0726	145.0
107.08301	295.0
109.09823	217.0
123.03927	88.0
125.09557	95.0
130.06491	275.0
133.10098	203.0
135.11922	105.0
142.07935	82.0
143.08475	268.0
145.09558	214.0
147.11636	198.0
149.13181	216.0
157.10164	117.0
158.10693	102.0
159.11746	251.0
161.1261	85.0
168.09222	126.0
169.10199	423.0
171.11903	161.0
172.1256	153.0
173.13118	107.0
175.11313	119.0
181.09592	105.0
183.11638	337.0
185.13329	264.0
187.08139	113.0
187.14679	325.0
195.11479	359.0
197.13016	227.0
199.15207	144.0
201.16301	166.0
209.13503	100.0
211.14644	191.0
213.16304	285.0
223.1436	149.0
224.14572	115.0
225.16643	332.0
229.15585	102.0
229.2014	91.0
237.16641	137.0
239.18542	145.0
241.19888	107.0
244.09386	1355.0
245.09581	141.0
249.16446	142.0
251.17915	358.0
252.17509	99.0
253.19586	229.0
254.15228	129.0
255.17447	123.0
255.20648	124.0
257.18756	141.0
267.17651	111.0
269.18732	200.0
270.19406	111.0
281.22977	94.0
282.07208	84.0
283.21136	129.0
287.11157	86.0
288.11823	88.0
289.13141	1022.0
290.13315	297.0
297.22592	131.0
305.22714	80.0
309.22516	146.0
312.13043	81.0
313.21069	91.0
323.23773	175.0
347.27887	175.0
365.28607	490.0
383.29803	299.0
384.30518	98.0
399.32462	96.0
401.3053	88.0
416.36676	79.0
417.36298	127.0
418.35446	79.0
421.22806	77.0
1185.91919	79.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LC
PEPMASS=420.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 25.0608; sirius atomic difference: 7C, 5H, -4O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LC
SCANS=2563
ADDUCT=[M+H]+
EXACTMASS=419.3327
FORMULA=N/A
SPLASH=splash10-0aos-1941100000-c90e112f5833a6cccb96
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05496	21614.9
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65.81292	2556.2
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71.0861	6882.9
79.0547	19296.3
81.07049	108141.5
82.07399	3604.2
83.04964	3709.9
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91.05482	20206.3
93.07037	67244.4
94.07369	4225.2
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96.08952	10345.5
97.06544	10207.4
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105.07024	73090.2
106.07374	3943.4
107.08594	133571.4
108.08929	11332.1
109.0654	10481.3
109.10159	155373.7
110.10485	9537.1
111.0811	9586.4
111.117	9076.3
117.07038	10818.0
119.08585	137580.8
120.08931	11310.8
121.065	3490.7
121.1015	134411.2
122.10496	10150.1
123.08086	27897.1
123.1171	76225.9
123.97642	1746.3
124.12051	4724.9
125.09642	9265.4
127.11299	2071.0
128.06134	1954.4
129.06998	10826.7
131.0858	57080.5
132.08934	8077.6
133.10136	145105.3
134.1046	15409.2
135.08081	13670.4
135.11703	95593.5
136.12059	10419.0
137.09637	12618.0
137.1326	36713.6
138.13603	3505.2
139.11217	9038.8
141.06999	2481.4
143.08571	39880.2
144.08984	2286.5
145.10135	114283.3
146.10487	12341.1
147.08168	2521.0
147.11696	114510.3
148.12074	9726.0
149.09644	16405.2
149.13258	53310.8
150.13594	7598.2
151.1122	4121.9
151.14824	8924.6
155.08569	12068.0
157.10138	73777.2
158.106	9776.4
159.117	133253.2
160.12018	17735.4
161.09651	20986.0
161.13271	90408.1
162.13615	9757.3
163.11183	10881.7
163.14825	46790.1
164.15227	2732.2
165.05492	2045.7
165.12755	3401.3
167.0856	2015.8
169.10147	27520.1
170.10631	4704.1
171.11696	83045.2
172.11966	15721.6
173.09703	2507.7
173.13261	112131.3
174.13649	15293.0
175.11189	14880.7
175.14835	75494.2
175.16295	3752.5
176.15205	9551.0
177.12755	20353.8
177.16408	26403.9
178.13113	3535.6
179.14345	8243.6
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362.29269	4576.3
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365.28131	2979.5
376.27402	3701.0
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378.28766	9096.9
391.29739	8884.1
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401.32053	32088.8
402.32568	21594.9
403.33493	15822.3
419.27695	16892.6
419.33041	124313.9
420.2796	24993.3
420.33426	86623.2
421.34656	43362.5
441.04767	1740.6
END IONS

BEGIN IONS
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PEPMASS=421.306152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 26.027; sirius atomic difference: 1C, 2H, 2N, -1O; buddy atomic difference: 1C, 2H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LD
SCANS=2564
ADDUCT=[M+H]+
EXACTMASS=420.298851632629
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SPLASH=splash10-0a4i-3931100000-90e9eb2f32c3d7d2fc1b
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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157.0652	1810.4
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171.08052	3717.3
171.1167	7055.2
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175.11174	3469.5
175.14816	1877.9
177.09171	1605.3
177.12726	1744.3
177.16403	1503.4
179.10693	2166.8
179.14365	1235.7
183.11658	1596.7
185.09608	6311.9
185.13264	5405.6
187.11168	1240.1
187.14801	1463.1
188.10727	1360.4
191.10695	1563.7
191.14366	1655.8
193.12233	1545.1
195.13797	2284.7
197.1321	2717.8
199.11169	2767.8
199.14786	3015.7
202.12254	1876.1
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213.16426	7234.8
214.14378	1514.8
223.14839	1931.8
227.17976	10763.0
227.71104	1451.5
229.19478	2066.8
230.21416	1407.1
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235.16991	1268.1
241.1953	2257.9
243.13837	1974.2
249.16353	1195.3
253.1566	1703.5
253.19429	1816.2
255.17453	56869.5
256.1777	10472.0
257.19037	1925.5
261.16028	2033.8
262.10825	1313.9
264.1235	2482.2
271.16864	1238.1
273.1846	1983.6
275.20178	1532.1
278.18234	1281.9
279.21115	6629.2
281.22748	1513.1
287.23831	1234.6
293.20953	1243.6
305.17392	1231.2
305.22696	1247.5
305.24847	1447.9
306.34393	1263.7
315.19482	1947.0
320.2579	2231.6
321.24319	2790.8
323.23669	3181.4
323.2569	1416.4
326.24817	5345.7
339.23251	1806.6
341.2482	1702.8
351.2326	5111.5
369.24265	17930.3
385.23691	2104.3
385.28485	11926.6
386.28943	3144.7
387.25342	9109.6
389.02975	1324.6
403.25	1974.2
403.29556	22366.0
404.25146	2064.2
404.29895	4770.4
405.26382	3161.0
420.27454	1946.3
421.25635	5876.1
421.30521	2599.1
422.25925	2357.0
422.28934	2560.1
423.23767	1776.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LE
PEPMASS=421.342682
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 26.0635; sirius atomic difference: 7C, 6H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LE
SCANS=2565
ADDUCT=[M+H]+
EXACTMASS=420.3353818847661
FORMULA=N/A
SPLASH=splash10-00di-0961500000-5508c257eafcc09f49c6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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97.06335	68.0
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120.08891	156.0
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149.02335	160.0
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149.12932	84.0
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320.24677	128.0
321.2579	78.0
322.25943	68.0
323.23111	152.0
325.24698	118.0
325.26917	76.0
325.2919	104.0
327.25629	42.0
331.24011	72.0
331.26251	98.0
333.25662	254.0
335.22351	96.0
335.27417	44.0
337.24817	170.0
337.28555	72.0
339.23389	76.0
339.26782	474.0
340.17032	36.0
340.27319	260.0
340.31973	130.0
341.99017	38.0
343.24673	76.0
345.25812	128.0
347.27686	120.0
349.20056	54.0
350.65353	52.0
351.26666	162.0
352.26248	82.0
352.28235	130.0
352.7142	54.0
353.28568	194.0
357.13358	72.0
358.27548	36.0
360.27139	66.0
360.32135	106.0
361.24683	58.0
361.29343	166.0
362.29645	92.0
363.0152	44.0
363.26703	104.0
363.30316	76.0
365.27924	98.0
366.84201	26.0
367.1492	44.0
369.17609	36.0
371.29044	82.0
372.27731	56.0
373.27872	46.0
375.29773	128.0
377.27762	50.0
378.28943	88.0
378.67572	38.0
379.30219	64.0
384.181	64.0
384.73511	28.0
387.23535	22.0
387.31433	124.0
388.32077	54.0
389.27628	82.0
391.32874	38.0
400.91162	22.0
401.03241	20.0
401.16974	34.0
401.32071	668.0
401.36826	54.0
402.23648	30.0
402.32434	76.0
403.15253	28.0
403.23569	32.0
403.28906	40.0
403.33551	1934.0
403.42603	56.0
403.64496	34.0
404.05615	30.0
404.08963	32.0
404.34067	690.0
404.86395	42.0
405.34082	210.0
405.72333	24.0
406.27048	24.0
406.31958	74.0
407.33835	100.0
419.01907	22.0
419.03906	28.0
419.06378	44.0
419.16611	40.0
419.24521	20.0
419.32849	3634.0
419.57217	66.0
419.68018	32.0
420.33395	688.0
420.40619	90.0
420.49792	26.0
420.88315	42.0
420.97809	36.0
421.0563	46.0
421.14212	28.0
421.1796	24.0
421.20181	30.0
421.27762	50.0
421.34482	6938.0
421.42621	26.0
421.56638	56.0
421.97556	48.0
422.03592	32.0
422.05942	36.0
422.19614	32.0
422.22836	28.0
422.34827	2938.0
422.44595	86.0
422.60214	34.0
422.77722	54.0
422.82535	20.0
422.86862	62.0
423.00919	46.0
423.04645	60.0
423.17087	28.0
423.3132	56.0
423.3522	360.0
423.41071	26.0
423.4715	36.0
423.95441	44.0
424.01599	30.0
424.28851	108.0
424.32224	64.0
424.36768	64.0
424.98083	28.0
425.0596	34.0
425.32843	72.0
425.85413	44.0
426.06253	26.0
426.44003	32.0
427.77228	36.0
763.61469	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LF
PEPMASS=421.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 26.0708; sirius atomic difference: 7C, 6H, -4O); potential ISF/adduct/isotope; spectral match to CCMSLIB00010125929, "1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2,10>.0<5 ,9>.0<14,19>]henicosane-5-carbaldehyde CollisionEnergy:205060" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LF
SCANS=2566
ADDUCT=[M+H]+
EXACTMASS=420.3427
FORMULA=N/A
SPLASH=splash10-05gj-2930000000-29f5118cbcb8f37c1655
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.055	11067.2
57.07063	3723.3
64.03241	21523.9
64.03614	3930.9
67.05173	1538.9
67.05483	11915.4
69.0706	25069.8
71.0863	2306.7
75.70068	1370.9
79.05473	8931.4
81.07043	46582.6
83.08615	13258.7
91.05467	7742.3
93.07042	33533.8
94.07401	1555.7
95.04971	1985.8
95.08604	75729.9
96.08932	2591.7
97.06503	2310.7
97.10155	7213.7
105.07024	24879.8
107.0859	61698.7
108.08922	1838.9
109.0653	3279.2
109.10154	61402.8
110.10509	2645.1
111.08112	3715.3
111.11722	6536.2
117.07068	6594.1
119.08565	42894.0
121.10142	55781.1
122.10437	2071.0
123.11714	34790.5
124.12078	1997.8
129.07022	2865.8
131.08577	22027.8
133.10141	44311.1
134.10492	2384.7
135.11707	47574.7
137.09616	3511.7
137.13229	17998.3
143.08566	11916.6
145.10126	40492.7
146.1058	1631.1
147.11688	42545.1
148.12077	2780.4
149.09656	3101.0
149.13269	37043.7
151.14839	3133.4
155.08513	1708.9
157.10133	21984.2
159.11685	39256.5
160.1223	1860.8
161.09703	2953.1
161.13255	38334.7
163.11197	6583.9
163.14821	19172.1
169.10152	6289.7
170.1087	1890.2
171.11687	25699.0
172.12091	2477.5
173.09694	1795.5
173.13272	43514.0
174.1367	2447.5
175.11299	3150.2
175.14833	40156.0
176.15158	2940.0
177.12767	2408.7
177.16385	21179.2
183.11739	10494.2
185.13286	27052.7
187.14813	40137.6
188.153	3045.1
189.16368	41233.1
190.16721	2241.4
191.17952	15192.0
192.18097	1513.1
195.11682	6911.2
197.13217	16238.3
199.11224	1473.3
199.14841	34233.2
200.15134	3214.6
201.12959	1799.7
201.16393	58386.1
202.16739	6990.7
203.14253	2451.9
203.1795	28777.3
204.18253	2223.8
205.19521	2455.2
209.13185	5796.1
211.14769	16297.6
213.12682	1649.8
213.16362	27860.2
214.1684	2648.6
215.14511	2400.9
215.17929	27907.9
216.18439	2215.3
217.16031	5679.5
217.19511	7812.6
223.14886	3175.4
225.16434	11436.4
226.1684	1774.2
227.17935	16535.4
228.18417	2387.3
229.15924	2848.5
229.19554	10812.0
231.17471	3906.7
237.16388	3742.8
238.16859	1808.9
239.17952	9135.4
241.19536	12695.5
242.16032	1950.4
243.21007	5801.8
251.1795	8316.5
252.18517	1600.1
253.19441	12845.2
255.2113	7843.7
257.19189	1867.7
257.22598	1830.8
263.17776	1802.5
265.19559	10027.6
267.21039	12076.3
269.18851	3071.4
269.2261	6810.2
271.245	1817.9
278.20276	1594.3
279.21085	7512.9
281.22568	3372.5
283.24295	1930.0
285.22037	1952.3
291.21185	1817.3
293.22556	7897.0
294.22971	2100.8
295.24115	2912.0
297.22229	3077.9
305.22717	2196.2
307.24106	2972.2
311.23419	2163.1
319.24243	3188.2
320.24554	1715.2
321.25638	2744.6
323.23666	2510.4
333.25845	3842.8
337.25027	2300.2
339.27206	1835.2
341.26736	3489.8
347.2724	7531.4
351.26642	1750.4
360.28201	2213.1
361.28983	2555.2
363.30588	2256.9
365.28464	2683.7
375.30167	2067.0
403.2919	1642.8
403.3371	20176.1
404.3428	2629.2
421.34839	43420.8
422.34982	5998.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LG
PEPMASS=421.346515
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 26.0673; sirius atomic difference: 7C, 6H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LG
SCANS=2567
ADDUCT=[M+H]+
EXACTMASS=420.339214881142
FORMULA=N/A
SPLASH=splash10-00xr-1972100000-1983d843a9392441abe4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.3977	1710.0
79.0544	2357.6
81.07011	34362.5
83.04927	25837.0
83.08568	71462.0
83.09059	2803.8
85.06482	10427.2
85.10128	10324.7
91.0541	3226.6
91.90955	2054.5
93.0699	4023.0
95.08557	63873.6
97.0648	8357.1
97.10125	41843.6
99.08033	3881.3
100.67065	2330.2
105.06992	4455.5
107.0853	17315.1
109.10128	88838.3
111.08045	35303.6
111.11682	51466.4
113.0962	16427.8
119.08559	22474.9
121.10123	18919.5
123.1169	30533.0
125.09589	2371.7
125.13255	4012.7
128.0618	2483.8
129.07013	2787.1
131.08562	12719.3
131.77214	2266.5
133.10132	10238.7
135.1167	13987.6
137.13232	17014.0
139.11189	10263.3
143.08543	48181.4
145.10123	49700.1
147.11632	3332.9
149.13222	3579.3
151.14833	3273.8
155.08534	11990.7
156.09319	2971.3
157.10136	112616.4
159.117	50245.0
161.13266	3572.2
163.14821	12047.3
165.16362	8632.3
167.08582	3167.7
168.09386	2688.4
169.10127	188804.7
170.10982	2813.0
171.11688	172537.8
171.13808	237408.8
172.14139	197673.0
173.1329	25076.6
179.08551	3248.2
180.0938	3580.5
181.10101	14465.9
183.11685	66947.5
185.09627	2903.6
185.13257	40373.8
187.11198	3008.2
187.14838	7757.8
187.34302	1995.8
193.10057	2638.3
195.11691	75604.8
197.13237	69748.4
199.14825	33860.2
207.11653	11582.0
208.1243	9671.2
209.13263	65642.2
210.13988	8229.6
211.14793	45752.9
213.12752	30415.5
213.16238	16302.1
221.1326	13606.5
222.14078	3869.6
223.14824	72687.6
223.78795	2205.4
225.16402	80636.1
227.14464	3612.5
227.1795	52365.3
233.13324	2090.9
235.14851	16384.4
236.1561	2323.1
237.16399	25538.8
239.17993	21432.8
241.19475	14048.0
249.16353	20598.7
250.17072	2296.7
251.17946	130259.5
252.18768	3064.3
253.1953	43943.8
255.17505	3395.5
263.17984	14859.7
265.19531	28862.9
267.17462	12160.6
267.21054	25860.9
269.18994	348472.7
269.22568	99273.5
277.19495	27773.9
279.21078	34309.2
281.19012	3826.2
281.22614	12195.0
283.20554	24396.3
283.23752	4777.6
291.21011	4376.4
293.22583	11876.9
295.20569	214761.0
295.24054	17946.4
297.22089	11374.0
297.25745	3171.9
305.22601	8835.1
307.24136	11083.0
309.22064	42755.9
309.25748	83250.7
319.2428	10153.4
321.25781	73215.9
323.23648	37526.2
323.27359	24601.8
333.25714	19926.6
335.27255	13965.9
337.25189	7618.9
337.28937	10033.1
339.26993	3859.9
347.27304	20055.1
351.2688	11732.3
360.28113	3848.2
361.28839	12911.2
363.30569	8449.5
365.28439	8109.9
377.27679	3914.5
377.32086	62461.4
379.29709	4128.1
379.33914	3389.6
391.33475	4509.8
393.35321	2684.8
403.33612	187701.7
421.34665	205179.7
447.34625	8395.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LH
PEPMASS=421.346953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 26.0678; sirius atomic difference: 7C, 6H, -4O; buddy atomic difference: 7C, 6H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LH
SCANS=2568
ADDUCT=[M+H]+
EXACTMASS=420.339652903228
FORMULA=N/A
SPLASH=splash10-00di-1839700000-4f15e480c8872a346574
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.95328	1635.8
81.07019	2199.1
83.08566	10020.5
95.08544	3805.0
101.1959	1753.9
107.08551	7137.4
109.10142	3523.4
119.08566	2243.5
121.10152	3484.0
123.11695	3403.6
125.13224	7292.9
131.50784	1540.5
133.10127	2465.7
135.11691	14638.6
145.10071	2736.7
149.13188	2658.4
155.08572	3051.9
157.10078	2248.7
159.11723	2346.3
169.10132	11417.8
171.11668	3910.8
183.11754	12319.6
185.13312	3871.0
197.13301	7119.0
209.13266	3113.2
223.14879	2056.8
253.19441	2668.5
267.21045	11907.2
269.22601	10387.8
279.21085	3175.9
281.22604	3594.5
293.22504	2559.4
305.22739	2632.9
307.24109	2167.1
309.22067	9496.5
323.23718	75281.6
331.66425	1815.9
337.25241	9833.3
403.33594	20380.4
421.34665	62637.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LI
PEPMASS=422.289832
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.0106; sirius atomic difference: 1C, 1H, 1N; buddy atomic difference: 1C, 1H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LI
SCANS=2569
ADDUCT=[M+H]+
EXACTMASS=421.2825321496
FORMULA=N/A
SPLASH=splash10-000f-0529000000-6b2d3fe8c140ce202bbd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.34835	1354.4
57.44907	1205.1
58.36356	1523.6
64.03216	1452.3
68.7034	1556.9
81.07033	3062.2
85.0653	2302.4
88.26115	1591.7
93.07024	4650.5
95.08586	6497.4
105.07034	3587.4
105.30246	1666.6
107.08584	6003.1
109.1014	2379.0
111.96555	1573.3
118.80991	1856.5
118.92223	1698.3
119.08578	4250.2
121.10149	6256.6
123.11662	2992.9
125.09585	1625.7
131.08569	6249.8
133.10101	4739.6
135.11674	4431.4
143.08528	2477.5
145.10117	20260.8
147.1171	5603.0
149.09668	2261.0
151.16035	1580.6
153.09084	2284.6
155.08521	1982.7
157.10152	5452.1
159.117	11217.3
161.13263	4859.7
163.11203	2324.8
169.1013	2423.1
171.11656	7202.0
173.13248	6202.8
175.14792	3434.7
183.117	4505.2
185.13239	4917.3
187.14778	4469.3
189.12897	2354.0
189.16451	2253.6
193.12187	2654.9
195.11711	4398.0
197.13202	4429.9
199.14825	8872.9
201.16371	7675.1
209.13229	5027.1
211.14847	4193.8
213.16325	5385.5
223.14853	3443.6
225.16451	2885.9
227.14354	2226.2
233.15358	3051.7
239.17891	2348.1
245.15338	4498.1
251.17958	2173.3
259.16794	1921.4
265.16296	1680.5
265.19638	2063.9
277.21735	2210.9
279.2113	2581.9
281.22607	3798.9
291.21036	3747.9
301.21561	7623.6
303.23108	4784.0
305.22452	2679.9
309.22104	6685.2
311.20093	2641.1
323.23474	11387.9
327.2319	7511.2
333.22061	3760.6
341.24713	82795.1
351.22971	18187.1
369.2413	40190.9
387.25232	73118.2
405.26266	19252.8
422.29099	3099.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LJ
PEPMASS=422.292098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.0129; sirius atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LJ
SCANS=2570
ADDUCT=[M+H]+
EXACTMASS=421.28479819
FORMULA=N/A
SPLASH=splash10-0a4s-0649500000-a42de1d76bd224c4e6d8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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653.94501	15.0
708.36005	35.0
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1112.87488	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LK
PEPMASS=423.272718
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.9935; sirius atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LK
SCANS=2571
ADDUCT=[M+H]+
EXACTMASS=422.265418495556
FORMULA=N/A
SPLASH=splash10-05mt-2945100000-1088b0a9ab2713b55949
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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406.38599	1506.1
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423.31863	9233.7
423.36728	4213.2
424.2659	11357.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LL
PEPMASS=423.274607
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.9954; sirius atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LL
SCANS=2572
ADDUCT=[M+H]+
EXACTMASS=422.267307330532
FORMULA=N/A
SPLASH=splash10-0udi-2794000000-49072ba7f35a1edec0a2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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257.15384	3590.6
262.10886	1780.7
263.17987	1645.1
265.15985	1358.9
265.19623	1829.1
267.17517	1717.7
269.15384	16785.4
269.1904	44142.4
270.15753	3593.6
270.19351	10818.5
271.17047	2175.3
271.20673	12453.8
272.20926	4036.7
273.18506	2175.5
275.20035	1635.4
279.17221	2223.8
281.2265	8127.9
282.23044	1988.9
283.16949	5363.9
287.16476	4887.7
287.20114	20250.5
288.20395	3253.7
289.19519	2182.6
289.21722	1466.2
291.17514	1993.2
291.19577	5450.1
291.2114	11871.5
292.21524	2927.9
295.16925	4675.6
295.2424	1503.6
296.17276	1988.7
299.23734	10540.8
300.24051	3772.3
305.22711	6776.9
305.24847	1595.5
306.2305	1932.0
307.22672	2717.8
307.24298	1979.3
309.18524	5597.7
309.20599	3048.7
309.22144	8731.5
310.22433	1801.4
313.15356	2426.4
315.211	4275.2
317.24823	2244.4
323.23654	9030.4
324.24274	2971.6
327.19641	2806.6
327.21515	1907.0
327.2327	15573.1
328.23523	3824.6
333.22165	15161.9
334.22531	3784.9
335.17493	1401.9
335.23871	1625.0
341.24829	4597.7
342.25281	1789.3
345.24301	14907.2
346.24652	4566.9
351.23251	65911.2
352.23541	21901.1
353.24722	2438.5
369.24313	45090.6
370.24655	12561.7
371.25833	2479.4
387.2533	19630.6
388.25595	6732.7
405.26324	9697.4
406.26682	3640.4
423.19815	3250.2
423.23468	2977.1
424.22864	1327.0
424.26923	1986.5
425.25024	2179.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LM
PEPMASS=423.27301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.9938; sirius atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LM
SCANS=2573
ADDUCT=[M+H]+
EXACTMASS=422.2657102539061
FORMULA=N/A
SPLASH=splash10-0006-6947000000-db207d168c12c101c41b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
66.06052	1810.9
66.07532	1482.2
66.09146	3210.2
66.09319	1653.0
66.11134	2112.6
66.12816	1701.5
66.15815	1755.5
66.17169	1438.2
66.21725	1804.9
69.12985	1726.9
69.21389	1642.1
69.26295	1328.4
72.35068	1451.1
72.36404	1688.7
72.3784	1343.9
72.38067	1753.6
72.39689	1879.6
72.39908	1785.6
72.43957	1556.3
72.44177	1630.5
72.47034	1511.2
72.47266	1438.9
72.47475	1720.0
72.48833	2040.9
72.51923	1966.6
75.86853	1853.4
75.87978	1457.1
75.94817	1699.1
75.96726	1668.9
76.01492	1463.0
79.59321	1512.3
79.61229	1597.5
79.68515	1854.6
79.69777	1524.5
79.72092	1602.3
79.73016	1364.3
79.76582	1344.5
81.06985	2751.3
81.48758	1358.0
83.71569	1881.3
83.73228	1472.6
85.02846	1413.8
87.98427	1581.1
87.98713	2097.1
92.86771	1678.0
93.03651	1459.0
93.06987	1988.7
95.0853	3504.7
97.87012	1706.7
103.25598	1577.0
103.37871	1535.6
103.47757	1323.5
105.0696	2225.7
107.08523	2613.8
109.10086	2269.6
109.35364	1379.7
109.3741	1447.0
109.39315	1464.9
115.78924	1402.5
116.00083	1250.2
121.10071	3182.3
130.04953	3427.1
133.1012	2444.3
135.11662	2889.9
141.01797	2136.9
145.10085	3540.2
147.11653	3540.4
148.88727	1263.4
153.7585	1351.7
153.78207	1610.6
157.10106	2243.1
159.11632	7840.3
159.28972	1271.0
161.13222	4044.7
165.09019	1681.1
170.86896	1800.7
171.1163	2787.4
173.13213	1667.0
173.62384	5704.4
173.63329	26585.1
185.09604	1844.6
185.13177	2151.9
189.16257	1376.6
191.10567	2833.0
198.0105	1522.1
199.1478	2394.6
201.16327	4932.9
211.14806	1520.2
213.1268	2440.5
213.16298	4288.7
216.0336	1613.0
227.14177	1901.6
231.13734	5272.1
233.15268	4061.5
245.15283	1771.9
247.16861	20686.5
281.22562	5837.7
282.30984	1563.7
292.25195	1435.3
305.22504	3114.1
323.23563	7627.9
341.24673	69663.3
341.27115	2107.6
342.12314	1578.5
347.35687	1368.9
359.25571	1579.7
387.2518	2716.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LN
PEPMASS=423.273008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.9938; sirius atomic difference: -1C, -3H, 1F, 4N, -2O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LN
SCANS=2574
ADDUCT=[M+H]+
EXACTMASS=422.265707939955
FORMULA=N/A
SPLASH=splash10-0gb9-1955000000-dcbac6e4f3738665b53b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.40192	1092.0
50.66391	1086.8
51.13505	1005.6
54.5967	1154.1
55.05486	2185.8
60.62283	1272.5
67.05474	5963.3
69.03423	1399.2
69.07015	1400.0
71.0135	1695.8
74.24227	1340.8
79.05453	2813.7
81.07023	27077.6
83.04965	2961.0
83.08556	2863.1
84.08131	2031.9
85.06531	5096.2
89.02361	10458.8
91.0541	2176.2
92.6588	2939.5
92.66387	1961.5
93.07052	15773.7
95.04981	1637.1
95.08591	40723.0
97.0649	2619.9
97.10119	2252.9
99.04465	2386.9
99.08018	2002.4
105.06963	12021.0
107.0859	25178.1
109.06462	6258.1
109.10136	19401.9
111.05534	3365.6
111.08088	6791.1
111.11753	1328.5
117.06976	1433.0
119.08617	10118.1
121.06512	7580.3
121.10172	20153.9
123.07995	12552.3
123.11735	12179.3
125.09587	2085.1
127.075	1570.0
131.08578	11016.6
133.10103	23414.8
135.08054	9484.8
135.11623	23586.0
137.09656	7961.7
137.1331	1864.4
139.07556	6261.6
139.11134	2230.4
143.08484	8136.4
145.1006	25491.3
147.08028	2584.9
147.11746	31441.8
149.09535	5915.4
149.13179	9261.2
151.07452	6531.6
151.11153	5045.1
153.0898	7042.9
155.07236	1318.1
155.08519	8341.1
157.101	24146.1
159.11676	35077.8
160.73181	1309.3
161.09511	10020.7
161.1329	19360.9
163.11165	12026.2
163.14743	2739.2
165.12788	1761.7
167.06874	5083.3
167.10536	17930.9
168.69437	1394.5
169.08577	96538.2
169.10031	3783.2
171.11623	18676.0
173.09688	7956.8
173.13132	17801.5
175.11217	23982.5
175.14763	13478.7
177.12668	11833.5
177.16292	5340.9
179.10626	17167.3
181.12166	5889.4
183.10289	1475.3
183.11647	11794.0
185.13332	14377.4
187.11053	7313.9
187.14888	12818.0
189.12706	17953.3
189.16388	9251.7
191.1058	8275.1
191.14339	4950.0
193.12114	8201.3
195.11671	5510.9
195.13741	1598.6
197.11714	2007.1
197.13283	12162.7
199.11118	1921.7
199.14838	23706.5
201.12752	7336.4
201.16269	5225.2
203.14084	11614.6
205.12218	6163.4
207.13741	5174.7
209.13446	11131.9
211.1474	15635.4
213.12828	7417.1
213.16377	14408.3
215.14384	13924.6
215.17912	2356.4
217.12308	1532.9
217.15939	13969.2
219.13657	2693.3
221.13139	2591.1
221.15323	2747.2
223.14726	8959.0
225.12674	2637.5
225.16199	8189.2
227.14287	9628.9
227.17813	2604.6
229.12282	1669.0
229.15941	15439.5
229.19519	2190.9
231.13918	2397.4
231.17584	5515.1
233.1519	4199.8
235.14655	2853.3
237.16345	5240.0
239.14326	2356.7
239.17834	2540.6
240.18483	1495.3
241.15863	8916.9
241.19385	13128.7
243.13847	3366.4
243.17442	3145.5
243.2104	1964.0
245.15369	5492.0
247.16826	1847.3
249.16299	7150.0
251.17856	22877.7
252.18549	2028.7
253.15681	2964.6
253.19466	29015.3
255.17438	2655.2
257.15356	8254.3
259.16776	3131.6
267.17566	7344.2
269.19153	32708.8
271.1712	2673.4
271.20508	14394.6
271.24323	2441.4
273.18982	1688.5
277.15961	2501.4
279.21021	2089.8
281.22488	34337.8
283.16772	1866.1
283.20389	1912.4
285.18497	2188.3
287.20181	17128.1
289.19135	1807.3
291.17914	2553.9
291.21179	19203.3
293.1875	2950.6
295.16864	1989.2
295.24078	1981.3
299.23584	37783.4
305.22409	17215.2
307.20709	1871.0
307.24283	2602.5
309.18781	3573.5
309.21832	38914.0
311.19815	2349.7
315.20917	7015.1
317.24649	7348.7
323.20261	3106.7
323.23557	34012.4
324.24112	1814.5
325.2179	2096.0
325.25128	8215.1
327.19592	1908.3
327.22919	34474.2
333.18765	1720.7
333.22192	47135.8
339.22696	1869.7
341.24506	24990.2
342.25131	2441.3
345.24326	9016.6
351.23349	121108.2
352.23468	6467.8
357.24045	1905.0
358.13864	2309.0
359.25974	1550.7
369.1936	2492.0
369.24109	105085.9
370.24539	3057.1
387.25632	40622.3
388.25491	1951.5
405.26871	11542.6
418.58292	1843.3
423.19339	8233.6
423.24295	2413.1
423.28424	7468.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LO
PEPMASS=423.273314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.9941; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LO
SCANS=2575
ADDUCT=[M+H]+
EXACTMASS=422.266014009283
FORMULA=N/A
SPLASH=splash10-0gbi-1539000000-d77884ebad62b9364e92
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.06306	2189.5
79.82215	2069.3
81.07061	5060.1
93.07024	6371.1
95.08603	7058.3
99.04496	3222.3
105.07077	4062.3
107.08619	3758.6
109.10165	3829.1
109.91088	2699.9
119.08533	2847.0
121.10145	3646.2
131.08574	3210.9
133.10135	3909.3
139.07549	2972.1
143.08554	3235.9
145.10103	4464.4
147.11699	6156.2
149.1331	4094.2
157.10143	7049.9
159.11684	7646.0
161.13251	5154.0
163.14775	2788.4
165.79028	2595.8
169.10118	3477.1
171.11676	4882.4
185.09608	3633.6
185.1324	6344.4
195.11818	4449.4
199.14891	7457.2
201.12776	3414.3
209.13278	2522.6
211.14891	4946.2
223.14876	3899.1
225.16437	9134.2
227.17825	2883.2
229.15813	3667.5
243.13821	3303.9
245.15271	3743.5
251.17957	3932.2
269.19	3512.0
271.20517	2944.8
273.18842	2930.5
281.22635	6527.4
289.33069	2516.7
299.23688	10297.1
305.2254	2892.3
317.24826	8615.9
323.2359	9589.7
333.22134	11616.2
341.21262	2866.6
341.2471	14649.7
351.23206	39027.2
357.24326	6231.2
369.24258	51632.3
387.25287	37657.0
405.26492	9209.0
412.24414	3028.8
423.27917	5795.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LP
PEPMASS=423.273324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.9941; sirius atomic difference: -5C, 4N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LP
SCANS=2576
ADDUCT=[M+H]+
EXACTMASS=422.26602362
FORMULA=N/A
SPLASH=splash10-00di-0579600000-2ff57e3a67c634e3df30
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.07959	25.0
88.04214	32.0
90.68306	22.0
95.08237	25.0
99.02795	27.0
105.06871	20.0
112.05811	24.0
119.08359	30.0
120.01305	25.0
124.08323	18.0
126.09027	17.0
129.05342	15.0
131.08463	34.0
131.42857	13.0
133.09885	26.0
134.10291	19.0
135.12535	28.0
141.0687	31.0
145.10268	33.0
147.11752	21.0
148.10762	25.0
153.08418	21.0
155.06824	18.0
155.08656	24.0
156.0966	17.0
157.09137	30.0
157.10098	35.0
159.11639	75.0
160.0791	17.0
169.06328	26.0
169.09792	54.0
171.11739	72.0
171.20793	20.0
173.08975	14.0
175.07678	32.0
177.10898	24.0
179.40498	20.0
181.08942	47.0
181.11676	24.0
184.7926	17.0
185.09721	17.0
187.15079	43.0
189.11745	20.0
190.11711	40.0
190.16864	23.0
191.09763	22.0
194.11993	31.0
196.0979	19.0
198.09418	17.0
200.15186	28.0
201.12691	20.0
204.9754	29.0
206.13745	11.0
207.76547	33.0
209.10553	13.0
210.14095	20.0
211.10518	35.0
211.15062	33.0
213.12256	38.0
214.12326	21.0
215.05504	23.0
215.17644	23.0
217.15385	24.0
219.09633	18.0
221.13258	28.0
223.14738	93.0
226.1299	29.0
228.14011	23.0
229.09688	32.0
230.15672	21.0
233.16393	19.0
235.15425	49.0
237.16553	28.0
241.15457	18.0
242.16037	19.0
243.14265	37.0
244.64908	28.0
245.12611	22.0
249.15715	38.0
250.16298	18.0
251.11223	16.0
251.14702	16.0
253.15123	24.0
257.15933	22.0
257.18753	30.0
259.15274	21.0
261.14642	17.0
261.36966	19.0
264.09937	20.0
264.15109	30.0
266.11703	27.0
268.18112	22.0
269.18677	23.0
270.6442	33.0
272.21466	25.0
273.14957	42.0
280.13425	32.0
281.23291	39.0
283.20575	55.0
284.01575	14.0
284.17746	32.0
287.16589	43.0
288.1666	26.0
289.12268	22.0
289.15036	26.0
292.17508	27.0
292.20319	31.0
295.21002	30.0
296.03696	33.0
299.13986	13.0
299.237	14.0
300.16672	14.0
301.07306	16.0
301.15753	28.0
301.18463	77.0
302.18793	22.0
302.22348	24.0
303.65448	23.0
305.16187	22.0
305.22995	29.0
309.0842	12.0
309.19226	15.0
309.22385	18.0
311.12988	25.0
313.18103	18.0
313.20215	30.0
317.21603	18.0
318.2056	16.0
323.07468	23.0
323.10895	18.0
323.23511	13.0
324.14874	15.0
325.1636	23.0
327.20425	21.0
327.23035	22.0
329.0965	33.0
332.1434	23.0
332.20328	16.0
333.1926	12.0
339.11542	17.0
340.65924	24.0
341.25061	28.0
347.16287	25.0
350.20621	23.0
351.22162	41.0
352.15445	20.0
352.22662	48.0
359.26273	28.0
361.14883	16.0
361.74835	23.0
362.1694	12.0
363.14999	11.0
367.29919	30.0
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END IONS

BEGIN IONS
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000003LQ
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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758.44513	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LR
PEPMASS=423.273868
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LR
SCANS=2578
ADDUCT=[M+H]+
EXACTMASS=422.26656844
FORMULA=N/A
SPLASH=splash10-0ab9-0576900000-cc7c6bbe75615c23f1a8
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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687.37524	21.0
END IONS

BEGIN IONS
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PEPMASS=423.274065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LS
SCANS=2579
ADDUCT=[M+H]+
EXACTMASS=422.266764534342
FORMULA=N/A
SPLASH=splash10-0v01-2963000000-9e1487f6b1765d083813
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
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163.11208	3684.1
163.14813	1781.5
165.09116	2510.2
165.12794	1780.3
166.0864	1544.4
167.07047	1382.9
169.08641	1603.0
169.10135	9732.1
170.1044	1508.2
171.11679	5591.8
172.12035	1811.0
173.0965	2792.7
173.13269	5074.2
175.0757	1675.3
175.11188	5849.7
175.14861	2225.9
177.05482	43815.5
177.09087	1856.7
177.12773	1944.9
177.16409	1338.2
180.10223	4837.4
181.10149	1915.8
183.11716	8463.7
185.1326	5511.8
187.11168	2397.0
187.14839	3428.5
187.25415	1137.5
189.09102	1379.2
189.1123	1852.9
189.12721	2348.6
191.10706	3139.8
193.12206	1336.2
195.1167	5349.5
195.13799	2233.1
197.13261	8315.3
199.14861	7495.5
201.12721	1397.6
201.16342	2171.4
203.14302	2559.6
204.51073	1180.6
207.11769	1772.9
209.13312	6661.7
211.14865	6127.2
213.12729	2699.4
213.16422	1696.5
215.1434	2690.9
221.13287	2806.7
223.1485	3092.3
224.15114	1409.1
225.12738	4962.0
225.16396	4731.7
226.0327	1503.7
226.16774	1782.7
227.17949	1460.2
229.15884	2856.3
230.16293	1266.1
233.15408	1580.5
234.14888	2590.7
235.14919	1943.7
237.16339	1493.0
238.13251	1747.7
239.14359	1418.9
241.12265	4817.8
241.15961	1221.9
243.13806	12523.3
243.17427	2568.8
245.15396	2468.0
249.15993	15955.9
249.18541	1286.8
251.17969	48167.6
252.18323	9866.4
253.15907	3065.9
253.1956	9193.6
255.17528	2334.0
257.15439	3198.1
261.14944	1660.8
269.1539	5486.7
269.19046	19612.0
270.19302	3400.6
271.16968	1642.5
271.20645	6119.8
273.18533	2577.0
273.51566	1889.9
276.29379	1236.1
277.21683	1799.7
279.17096	8037.2
281.18939	1257.3
281.22711	3519.7
283.1694	4065.5
287.20078	9711.6
288.16739	1571.0
291.19571	5400.4
291.21097	3842.1
295.17029	2002.8
299.23734	4971.0
305.22546	3079.1
306.23126	1905.3
309.20609	4837.5
309.22205	2519.4
315.21121	2090.7
323.23746	3634.4
325.25226	1555.6
327.23206	6667.7
328.2348	1944.6
333.22171	5168.6
334.22458	2405.5
335.23773	2004.8
341.2486	2796.2
345.24261	5879.8
346.2464	1761.9
351.23212	28850.3
352.23621	8262.7
353.24777	4935.9
369.24307	23277.4
370.24673	8014.8
371.25861	6590.0
387.2533	7251.7
388.25845	1901.6
405.26407	3164.5
423.19937	1368.6
423.23453	2509.3
423.2688	1291.6
423.32147	1903.2
424.26862	1529.4
425.21228	2293.4
425.25113	4324.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LT
PEPMASS=423.274052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.9949; sirius atomic difference: 1C, 1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LT
SCANS=2580
ADDUCT=[M+H]+
EXACTMASS=422.26675162
FORMULA=N/A
SPLASH=splash10-05fr-0668900000-641f8b5225f99e77cf7b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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139.06134	19.0
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157.10405	24.0
159.08766	18.0
159.11702	78.0
160.12094	39.0
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167.09055	24.0
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171.06766	26.0
171.11946	23.0
173.10374	28.0
173.12285	18.0
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175.08154	18.0
175.11642	17.0
179.1396	24.0
181.1228	54.0
184.12703	20.0
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185.13531	113.0
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195.14069	70.0
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196.12372	14.0
196.14301	24.0
197.14122	27.0
199.14882	57.0
201.12831	31.0
201.17366	30.0
202.18269	12.0
203.14751	16.0
203.52176	16.0
205.10091	17.0
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211.14914	33.0
212.15524	27.0
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221.12639	24.0
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233.19093	58.0
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242.16202	22.0
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244.17233	27.0
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293.18436	43.0
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303.22134	27.0
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306.22681	30.0
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315.2326	19.0
317.21805	17.0
319.00418	18.0
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323.23627	88.0
323.27322	64.0
324.20721	20.0
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331.21356	28.0
331.26218	56.0
333.22672	62.0
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335.17017	21.0
339.64963	33.0
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343.26544	27.0
344.30115	13.0
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352.22162	23.0
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355.26242	40.0
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363.15723	21.0
369.12604	32.0
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370.20505	22.0
370.25311	16.0
370.68906	18.0
371.2598	256.0
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372.41647	11.0
373.27902	39.0
380.23874	17.0
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387.25211	88.0
388.22958	24.0
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402.29431	22.0
403.32367	17.0
404.23318	17.0
404.28271	18.0
405.08231	18.0
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405.26727	632.0
406.15906	20.0
406.20615	22.0
406.27026	162.0
406.75412	25.0
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408.26666	35.0
408.74655	26.0
413.22708	33.0
417.24374	20.0
419.12964	19.0
420.75742	28.0
421.19214	14.0
421.26154	23.0
422.22882	46.0
423.10654	17.0
423.20325	18.0
423.27463	674.0
423.87015	17.0
424.28189	275.0
425.21503	43.0
425.31088	26.0
426.22128	24.0
426.25562	41.0
427.21664	35.0
427.27594	17.0
428.16956	13.0
445.21799	37.0
459.20148	24.0
463.23492	58.0
465.27393	23.0
482.23517	25.0
533.28888	19.0
636.26196	16.0
873.00861	23.0
1286.01221	22.0
1613.07336	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LU
PEPMASS=423.274174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.995; sirius atomic difference: -3C, -4H, 6N, -1O; buddy atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LU
SCANS=2581
ADDUCT=[M+H]+
EXACTMASS=422.26687441
FORMULA=N/A
SPLASH=splash10-0api-0896200000-54c6c546020e55c2723e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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93.06907	284.0
95.08227	148.0
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102.9547	196.0
107.0803	196.0
108.0825	504.0
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115.07289	152.0
117.07133	288.0
119.08694	168.0
121.09797	144.0
127.07274	192.0
130.06534	484.0
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131.07513	276.0
134.10385	256.0
135.11787	372.0
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137.13222	192.0
138.03471	152.0
138.10732	260.0
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144.99948	212.0
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146.10501	212.0
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165.12389	172.0
167.10693	308.0
168.10333	700.0
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387.24399	208.0
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390.13278	120.0
392.17349	132.0
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406.26559	180.0
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602.03143	180.0
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626.70911	180.0
688.33759	128.0
740.04218	120.0
1377.58435	232.0
1478.27063	348.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LV
PEPMASS=423.274301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.9951; sirius atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LV
SCANS=2582
ADDUCT=[M+H]+
EXACTMASS=422.26700078458
FORMULA=N/A
SPLASH=splash10-0fba-2952000000-8b011c40df488691fe01
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.3218	941.1
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88.13058	1129.8
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93.07007	12448.8
95.04938	2817.9
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97.1013	3572.2
99.04108	1247.3
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100.07596	1609.8
101.05983	3731.5
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104.3596	1181.8
105.0701	9639.1
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107.08569	11921.4
107.57365	1080.2
108.08917	1438.7
109.06498	8315.7
109.10143	9719.8
110.05981	1375.1
111.08069	5715.6
113.0597	2004.3
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119.08576	10899.0
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121.10145	8796.7
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124.07638	1293.3
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127.11182	1290.6
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137.05972	1288.2
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139.11198	2485.5
141.09108	1485.7
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144.08923	1521.1
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146.1048	1633.8
147.0443	34738.9
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177.04692	1983.9
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191.14313	2816.9
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195.10208	1427.3
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196.1205	1407.4
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227.1431	2589.7
227.1806	1538.3
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231.17531	1528.8
234.1488	5845.1
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237.12744	1705.6
237.16356	1943.8
241.12242	6122.7
241.15903	2819.0
243.13835	14906.8
243.17465	1810.6
244.14165	2462.7
249.1601	27053.1
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251.17975	56730.1
252.18311	14257.0
253.15904	3115.2
253.18404	1569.6
253.19577	12843.1
254.19887	1566.7
257.1908	1602.0
263.17883	2100.6
264.1232	1887.5
267.17511	2828.4
269.15439	5864.5
269.19028	23207.1
270.19339	4197.3
271.16922	2549.5
271.20578	6895.0
272.20892	1705.1
273.18542	2151.3
275.14102	1989.1
279.17081	21818.2
281.22659	4083.9
282.22958	1290.6
283.16959	2574.8
287.20093	8630.8
289.17981	1364.0
289.19598	1584.9
291.1958	7838.8
291.21133	5049.6
295.16888	2508.1
299.23727	6711.4
300.24075	2149.2
301.18066	1477.4
305.2262	3393.2
309.18649	3065.5
309.20697	4079.7
309.22229	2845.3
323.2377	3695.4
324.24188	1954.8
327.23236	8181.6
328.23557	2237.3
333.22165	5521.7
334.22214	1621.4
335.23779	2141.0
341.24808	2199.5
342.2525	1771.5
345.24359	5896.4
351.23239	30706.1
352.23608	8226.3
353.24817	4579.5
368.38184	1404.5
369.24286	25621.4
370.24673	7022.5
371.25757	6100.1
387.25317	13511.8
388.25748	2540.5
389.27133	1513.6
405.26596	4949.8
406.26459	2000.4
415.17554	1569.4
423.19904	2099.8
424.23535	2046.9
424.2691	1639.6
425.21082	5821.5
425.24969	1581.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LW
PEPMASS=423.275293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.9961; sirius atomic difference: -3C, -4H, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LW
SCANS=2583
ADDUCT=[M+H]+
EXACTMASS=422.2679928
FORMULA=N/A
SPLASH=splash10-0609-0689500000-ae85244a0b9b9e375e44
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1829.75684	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LX
PEPMASS=423.275434
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.9962; sirius atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LX
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LY
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LY
SCANS=2585
ADDUCT=[M+H]+
EXACTMASS=422.26828968
FORMULA=N/A
SPLASH=splash10-053u-0987210000-53847ef2a10c33c4132b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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663.81799	128.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003LZ
PEPMASS=423.275556
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.9964; sirius atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003LZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003LZ
SCANS=2586
ADDUCT=[M+H]+
EXACTMASS=422.26825607
FORMULA=N/A
SPLASH=splash10-0uxr-0593000000-168b7b56c19931f80762
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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405.27414	85.0
422.28836	234.0
424.27414	248.0
426.28516	194.0
428.1272	94.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003M0
PEPMASS=423.275635
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.9964; sirius atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003M0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003M0
SCANS=2587
ADDUCT=[M+H]+
EXACTMASS=422.26833521
FORMULA=N/A
SPLASH=splash10-106r-0559500000-92eb7935657335cbffef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003M1
PEPMASS=423.275789
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.9966; sirius atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003M1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003M1
SCANS=2588
ADDUCT=[M+H]+
EXACTMASS=422.26848922
FORMULA=N/A
SPLASH=splash10-0fk9-0569600000-34fb739ff23b1aa603ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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996.39417	14.0
1053.43213	15.0
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1507.271	34.0
1715.87659	43.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003M2
PEPMASS=423.276071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.9969; sirius atomic difference: 1C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003M2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003M2
SCANS=2589
ADDUCT=[M+H]+
EXACTMASS=422.26877125
FORMULA=N/A
SPLASH=splash10-0l0i-0459400000-54f00f3cfa3ffeead30c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003M3
PEPMASS=423.276184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.997; sirius atomic difference: -3C, -4H, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003M3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003M3
SCANS=2590
ADDUCT=[M+H]+
EXACTMASS=422.26888417
FORMULA=N/A
SPLASH=splash10-05fr-0434900000-1accd1e3554d19add2cd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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657.32245	13.0
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700.4035	12.0
END IONS

BEGIN IONS
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INCHIAUX=N/A
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446.22537	18.0
497.79507	18.0
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1148.57642	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003M5
PEPMASS=423.276945
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 27.9977; sirius atomic difference: -1C, -3H, 1F, 4N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003M5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003M5
SCANS=2592
ADDUCT=[M+H]+
EXACTMASS=422.26964512
FORMULA=N/A
SPLASH=splash10-00di-0898800000-96ac48d7ef01ca0ba1b1
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003M6
PEPMASS=423.32463
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 28.0454; sirius atomic difference: 6C, 4H, -3O); spectral match to CCMSLIB00004704653, Cholic Acid, Methyl Ester [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003M6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003M6
SCANS=2593
ADDUCT=[M+H]+
EXACTMASS=422.317329839672
FORMULA=N/A
SPLASH=splash10-0a5a-3920000000-13b698b4a32d0b8c1f75
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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161.13239	75239.9
163.07538	6704.1
163.11156	13598.2
163.14789	32769.7
165.07024	3531.3
165.09106	24723.9
165.12709	6117.8
167.08411	6616.9
169.10075	24971.5
170.10861	9810.2
171.08075	4364.7
171.11668	44112.9
173.09581	16251.1
173.13249	84027.3
175.07513	3964.4
175.11177	30656.8
175.14804	50512.8
177.09117	5626.3
177.12659	8034.0
177.16389	36892.9
178.11757	3277.2
179.14217	3799.7
181.10167	6808.4
182.10864	4127.4
183.11702	21366.8
185.09615	6987.2
185.13235	32429.0
186.10513	3614.8
187.11127	13237.1
187.14819	69145.5
189.09105	5518.3
189.12749	33208.9
189.16385	52529.6
191.10605	10954.5
191.14311	21063.5
191.17882	7756.7
193.10088	3680.3
193.12263	4431.2
193.15852	10758.2
195.11685	13629.5
196.1237	5105.8
197.13228	22211.7
198.13936	3950.2
199.11131	5981.7
199.14854	32416.2
201.12796	17086.4
201.16377	56853.7
203.10634	10618.3
203.14275	15414.9
203.17935	35920.9
205.12234	6942.2
205.15857	12796.2
207.11609	5943.9
207.13638	4890.6
207.17444	6208.4
209.13272	12881.2
211.14771	23277.6
213.12732	8442.0
213.1635	24183.7
215.1064	4065.9
215.14404	16313.9
215.17874	23690.8
217.12437	5559.1
217.15958	21412.5
217.19525	17712.5
219.13725	5769.8
219.17447	8717.6
223.14839	7410.8
225.12717	4924.0
225.16348	10368.5
227.14249	7475.8
227.17996	21320.2
229.15883	10299.4
229.19478	19834.1
231.13799	4326.2
231.17435	9580.6
231.21005	5021.7
233.15344	12907.5
233.18959	6909.6
235.14877	4393.9
237.16379	10284.7
239.14235	4976.9
239.17867	9066.6
241.1946	11196.3
243.17493	5148.8
243.21034	4552.0
244.04219	8671.1
245.15178	4587.8
245.18935	5785.0
247.16995	6151.1
249.16335	4955.1
251.17975	5391.3
253.15814	5237.1
253.19485	12256.4
255.17526	3487.9
255.21089	11820.5
257.15427	3863.0
257.18921	8657.7
257.22714	7267.6
265.16083	4221.3
265.19458	7404.0
267.17331	4234.6
267.21146	5305.2
269.19012	11184.5
269.22531	10668.4
271.2048	5797.3
273.18875	5278.4
273.21951	5234.4
281.22455	5317.3
283.20712	5693.8
285.22003	5724.2
289.2171	4600.6
295.2399	5633.6
297.22153	4409.0
305.22638	3966.4
309.25522	3861.6
318.13361	3727.7
323.2355	4547.0
341.246	5871.3
365.28342	11244.3
377.2807	5105.2
377.32159	9331.1
381.27686	10181.8
387.25366	4447.7
387.30078	7157.8
395.33047	19620.7
405.27481	8307.2
405.31625	36695.6
423.12735	10090.9
423.17947	4292.3
423.28369	25428.0
423.3252	158018.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003M7
PEPMASS=423.3256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 28.0464; sirius atomic difference: 6C, 4H, -3O; buddy atomic difference: 6C, 4H, -3O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003M7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003M7
SCANS=2594
ADDUCT=[M+H]+
EXACTMASS=422.3183
FORMULA=N/A
SPLASH=splash10-0ac0-2951100000-1e6dac70a65dc268da18
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.00349	2142.2
79.05441	34062.1
81.03367	2877.8
81.07005	158562.9
82.0732	2906.5
83.04931	18161.8
83.08569	135961.2
85.06487	20415.2
85.10141	12590.8
86.03511	8937.3
88.32349	2147.5
90.58723	2228.5
91.05421	28012.0
93.06993	93371.0
93.07567	5122.7
95.04925	26610.9
95.08556	177351.8
96.08926	4989.7
97.06481	36578.6
97.07019	3139.4
97.10123	88805.9
97.10735	4760.3
99.04405	5188.0
99.08041	14042.2
105.06988	72475.4
107.04963	4706.5
107.08554	128525.6
109.06476	28965.8
109.10122	135808.6
111.04429	3024.2
111.0805	29165.7
111.11693	26428.4
113.09599	22902.4
115.05395	3399.5
117.0699	17790.2
119.08553	80648.7
121.06499	22925.2
121.10117	102084.6
123.04438	4201.1
123.08044	29789.5
123.11674	85478.7
125.05965	2408.5
125.09612	38321.3
125.13284	5624.3
127.0755	3363.6
127.11172	14001.2
128.06255	3914.2
129.06979	14254.0
129.12781	9031.9
131.08556	49635.2
133.06496	5708.2
133.10115	82647.0
135.0442	2440.6
135.08051	22197.8
135.11676	78699.6
137.06041	3561.4
137.09621	24380.7
137.13251	81694.3
139.07578	6784.8
139.11177	10901.0
141.07024	6576.4
141.12758	5364.8
142.0782	7813.9
143.08556	47274.2
145.06532	5951.4
145.10123	77727.1
147.08084	17261.0
147.0921	8088.8
147.11681	60802.1
147.12798	3671.4
149.0235	8670.3
149.06032	3175.6
149.09607	27670.3
149.13252	47054.6
149.6032	2358.0
151.07556	6273.9
151.11159	17425.8
151.1481	12416.6
153.07071	2681.9
153.09128	7510.7
153.12776	17613.9
155.0856	38622.9
155.10571	2852.6
155.14343	7078.8
157.06531	4887.9
157.10126	96425.2
159.08063	14923.6
159.11678	84688.6
161.09601	24138.1
161.13263	52058.1
163.112	16758.8
163.14828	32596.7
165.09166	6499.1
165.12758	8198.7
165.16458	2493.5
167.08636	7801.9
167.10664	2851.4
167.14302	3775.2
169.10089	41891.1
170.10861	2839.3
171.08026	12305.2
171.11681	65037.8
172.12222	3270.9
173.09628	62109.1
173.13252	51435.5
175.07571	3110.1
175.11186	39973.2
175.12469	3191.8
175.14842	34726.4
177.12729	14081.2
177.16386	22304.8
179.08643	7230.0
179.10735	3493.8
179.14284	14646.7
180.09357	2663.3
181.10086	24160.2
181.11639	2213.8
181.12242	2494.2
182.10916	3618.2
183.11696	63065.0
183.13351	3091.1
184.02921	2859.6
184.12396	2933.6
185.09628	25646.6
185.13266	56851.5
187.07524	3604.5
187.11174	22781.2
187.14812	35827.9
189.09166	6711.0
189.12743	17126.1
189.16379	26087.8
191.1071	10046.7
191.14317	12884.3
191.17953	18659.2
193.10178	14987.3
193.15947	7654.4
194.10971	3026.3
194.15533	8022.9
195.11702	38410.0
196.12436	4471.6
196.16992	2952.5
197.09662	8139.5
197.13239	54257.9
199.11133	23101.0
199.14822	37598.4
201.09146	4366.0
201.12766	25400.0
201.16367	28064.5
203.10696	3571.8
203.14487	20015.0
203.17891	19360.0
205.10228	3641.8
205.12221	4017.2
205.1597	7539.6
205.19553	5271.3
207.11754	22350.5
207.13586	4049.7
207.17569	4454.0
208.12369	3736.9
209.09933	4539.0
209.13286	47882.3
209.15132	3627.5
210.1393	3400.0
211.11322	12871.0
211.14851	49583.9
213.12761	28259.9
213.16359	36420.2
214.19136	4068.8
215.10739	4372.4
215.14337	29327.5
215.1792	22133.3
217.12329	5808.7
217.15932	10941.7
217.19431	11465.4
219.11751	8072.9
219.13791	2668.2
219.17532	7431.9
220.12518	3693.7
221.09659	2860.7
221.13283	28048.3
221.15222	4589.9
222.10306	2727.6
222.13989	5699.4
223.11285	10421.8
223.14828	45067.5
224.15591	2713.0
225.12834	23275.2
225.16351	31771.8
227.14314	35374.7
227.17856	23379.2
228.17194	11639.4
229.12344	8907.0
229.15834	17528.3
229.19478	16641.5
230.18684	10478.4
231.1183	3341.5
231.13881	6742.9
231.17494	9308.5
231.21153	5622.2
232.12657	3185.9
233.13393	11499.4
233.15431	5144.1
233.19055	5563.4
234.14032	4981.7
235.11234	3564.9
235.14871	24862.7
235.1703	4426.1
236.15662	6753.1
237.12756	14350.0
237.16393	29178.8
239.1432	26339.3
239.17964	23787.8
239.89114	3244.9
241.1241	8016.7
241.15843	18767.4
241.19554	13096.0
243.1386	13688.3
243.17465	14671.9
243.21107	6235.9
245.13391	3199.8
245.15543	5389.2
245.19046	6216.2
246.14038	3865.3
247.14917	24518.5
247.16983	4232.1
248.1557	3982.4
249.12769	6945.5
249.16406	54314.2
249.18423	4143.4
250.17204	8603.9
251.14342	13195.6
251.1795	38996.5
251.20175	1689.6
253.15823	15781.7
253.19527	23690.8
255.13911	6061.0
255.17476	16723.9
255.21141	9519.8
257.15506	6385.3
257.19073	7877.9
257.228	4867.7
259.14911	3727.3
259.17172	2901.1
259.20844	5415.9
261.1283	3131.6
261.16397	9072.1
261.22394	2843.6
263.14346	4226.3
263.17966	15004.2
264.15082	2957.4
264.189	3890.7
265.1597	30904.9
265.19263	18409.6
266.1666	14404.5
267.17538	65359.3
267.21103	11556.6
268.18231	6429.4
269.15833	5132.3
269.19125	41726.9
269.22684	9137.8
271.17303	4942.2
271.20703	14192.2
273.16266	3039.6
274.17258	3308.7
275.15201	2586.5
275.17932	13625.5
276.18805	3146.0
277.15927	4713.8
277.19543	13684.8
279.14383	4072.3
279.17639	12246.4
279.21143	15035.6
281.15472	7353.6
281.19107	12365.1
281.22659	9986.6
283.17023	18700.6
283.20654	21235.6
283.24286	7312.5
285.18625	16442.4
285.22253	10252.4
287.20309	3421.9
288.19006	2771.5
289.19412	16388.1
291.17978	3943.4
291.20984	14276.3
293.19125	16561.0
293.22784	15768.4
295.17285	3986.3
295.2066	16846.1
295.24295	9627.7
297.15118	5101.0
297.18628	10147.6
297.22241	14482.3
297.25482	3647.8
299.16718	2699.6
299.20096	7000.3
299.23807	8116.1
303.17905	3858.8
303.20853	13121.6
305.19321	2672.6
305.22708	6152.5
307.207	19892.9
307.24438	8897.2
309.22134	11717.3
309.25494	3188.9
311.20151	10240.0
311.23865	16738.5
313.21848	5482.2
313.25348	7140.7
317.19107	4817.5
317.22638	6645.7
321.22238	31324.2
321.25739	4138.1
323.2377	5769.3
323.27167	4489.0
325.21707	6804.4
325.25516	6060.8
325.29007	3237.0
327.23422	4320.3
327.26987	5055.4
331.2674	3278.8
335.20328	4138.4
335.23798	14294.8
335.27325	3597.3
337.21857	2818.8
337.25421	4484.9
337.28964	3317.3
339.23285	12645.0
341.24872	2607.2
341.28827	3594.8
347.27582	4983.6
349.2536	6834.1
349.29074	3593.1
351.23355	2983.5
353.24817	8698.7
353.28717	6512.8
359.27545	4072.1
362.26105	3102.6
363.26788	8155.4
363.30865	6072.3
364.93192	2657.8
365.28586	5439.7
367.30005	3745.2
369.28186	4671.1
372.9982	2453.7
377.28494	7165.8
377.32309	9760.8
378.24161	3245.6
379.30246	6479.9
381.31677	4966.8
387.30646	39988.0
395.33264	7958.9
405.31577	163327.2
423.32605	262767.6
431.82474	2630.3
447.34958	7516.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003M8
PEPMASS=423.361496
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 28.0823; sirius atomic difference: 1C, 8H, 4N, -3O; buddy atomic difference: 7C, 8H, -4O); spectral match to CCMSLIB00005788066, Glochidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003M8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003M8
SCANS=2595
ADDUCT=[M+H]+
EXACTMASS=422.354195530678
FORMULA=N/A
SPLASH=splash10-0ac1-4920000000-45abcc3c83b6ac6cb6e7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03952	7812.9
55.01865	4135.2
55.05508	33674.2
57.03442	3088.1
57.0708	11128.6
67.05498	53936.7
67.05844	3275.6
69.07063	39538.7
70.06585	27979.9
71.04974	4713.4
71.0864	6784.0
71.74306	2823.0
71.74723	3057.6
72.08178	6733.6
79.05496	38024.8
81.03436	4343.0
81.07053	107715.0
83.04983	9987.9
83.08611	14883.7
84.0453	3696.9
84.08135	24691.1
86.09718	16920.9
88.03978	2609.5
91.05485	38140.0
93.07043	80663.5
95.04981	8384.8
95.08605	144548.8
97.06548	13329.5
97.10166	13396.1
98.06058	4708.7
99.08092	5311.3
105.07034	85804.6
107.04943	6102.6
107.08599	92753.8
109.06526	8712.4
109.10166	84283.7
109.10921	4750.4
110.0715	3692.6
111.08065	17610.9
117.07038	13987.1
119.04924	3217.2
119.08588	89357.0
120.08106	8337.6
121.06521	6808.9
121.10149	78761.0
121.10963	5138.2
123.0808	8184.8
123.11715	32770.5
124.03966	3603.6
125.09641	9353.3
128.06258	5701.7
129.07014	7804.2
129.10226	3636.2
130.07748	4412.0
131.08592	38720.4
133.0652	3204.5
133.10139	72320.8
135.0807	10213.5
135.11713	43163.8
137.05986	4910.7
137.09599	5143.4
137.13301	11024.1
139.07591	3026.7
139.11208	10933.9
141.12486	3437.0
142.07841	4271.0
143.08586	21303.1
144.09258	3765.7
145.06471	3356.1
145.10135	60008.2
147.08067	6242.4
147.117	56347.0
149.09659	14448.4
149.1326	36418.6
151.07581	7772.3
151.11211	7848.1
151.14937	2921.0
153.12619	2851.4
155.08553	9382.5
157.10139	36042.0
159.08096	6854.4
159.117	71938.1
159.13036	4050.1
161.0966	6890.7
161.13275	45987.2
163.11232	4250.4
163.14821	24036.5
164.10687	3274.2
165.06786	3529.6
165.09169	5774.2
165.12825	2908.1
169.10167	8922.0
171.11693	23395.0
173.09602	7993.1
173.13293	39194.9
175.11224	9284.6
175.14815	31899.2
177.12804	7014.1
177.16402	24442.2
179.14406	3154.8
181.10147	3701.1
181.12294	3577.6
183.11711	14388.0
185.13271	24293.9
187.11163	4548.4
187.14836	36275.1
189.092	3881.6
189.12733	10133.0
189.16399	34732.0
191.17967	15134.7
193.10118	2810.0
193.12148	2770.6
195.10184	2832.5
195.11803	8649.9
197.13269	12549.6
198.14137	2926.2
199.14803	22047.3
201.12604	4049.7
201.16405	41148.0
203.14328	5539.8
203.17964	44913.5
205.15886	7288.6
205.19527	3911.1
207.17438	4195.0
209.13229	7686.3
211.14819	9254.0
213.12624	5332.3
213.16422	17699.9
215.14359	3830.6
215.17986	19482.0
217.16035	4121.6
217.19537	15398.8
219.13805	3804.5
219.17502	10562.9
223.14833	4804.1
225.16386	5217.8
227.17979	14850.1
229.15764	4263.2
229.19542	11781.5
231.17487	4443.6
233.15388	5727.3
237.16206	3630.8
239.18028	3570.4
241.19527	10677.0
243.13791	3642.4
243.17453	4358.7
243.21045	7892.4
245.18962	3624.6
247.17007	3305.3
249.16255	5292.1
251.17995	3966.1
253.19572	10029.7
255.2114	7667.9
257.18967	3632.8
257.22748	5727.5
259.20508	4977.3
267.21091	3373.5
269.19183	4423.2
269.22623	8138.2
271.24359	3695.3
281.22653	4465.1
285.22098	4499.1
295.2453	3519.6
302.34937	2700.9
305.2261	3904.9
323.23672	4624.1
341.24747	6658.9
351.23392	8701.5
365.32269	3630.7
369.24344	6095.5
387.25369	7724.0
387.29999	3900.0
405.2706	19700.7
405.35483	11601.5
423.23752	5978.1
423.28021	7646.8
423.31213	32496.7
423.37305	76402.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003M9
PEPMASS=424.278396
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 28.9992; sirius atomic difference: -6C, -1H, 5N, 2O; buddy atomic difference: -5C, -5H, 9N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003M9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003M9
SCANS=2596
ADDUCT=[M+H]+
EXACTMASS=423.27109603
FORMULA=N/A
SPLASH=splash10-0pia-0759400000-b0288b3b6ed09c1820dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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558.33752	13.0
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887.84723	33.0
1236.64673	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MA
PEPMASS=424.280654
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 29.0015; buddy atomic difference: -1C, -1H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MA
SCANS=2597
ADDUCT=[M+H]+
EXACTMASS=423.27335365
FORMULA=N/A
SPLASH=splash10-0691-0934600000-af880b6f1ca59d93d270
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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432.1373	20.0
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455.09756	21.0
534.19531	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MB
PEPMASS=424.2813
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 29.0021; sirius atomic difference: -1C, -1H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MB
SCANS=2598
ADDUCT=[M+H]+
EXACTMASS=423.27400022
FORMULA=N/A
SPLASH=splash10-05mk-0839400000-4587f1f3fbfc37fff219
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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632.28168	23.0
721.41229	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MC
PEPMASS=424.282485
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 29.0033; sirius atomic difference: -1C, -1H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MC
SCANS=2599
ADDUCT=[M+H]+
EXACTMASS=423.27518543
FORMULA=N/A
SPLASH=splash10-0avs-0649500000-cb815433fa74a49c2c38
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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PI=Pieter Dorrestein
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BEGIN IONS
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COLLISION_ENERGY=31.0
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INCHI=N/A
INCHIAUX=N/A
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1475.79407	12.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MF
SCANS=2602
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MG
PEPMASS=424.285029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 29.0058; sirius atomic difference: -1C, -1H, 3N; buddy atomic difference: 4C, -1H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MG
SCANS=2603
ADDUCT=[M+H]+
EXACTMASS=423.27772873
FORMULA=N/A
SPLASH=splash10-059b-0759500000-a75259e34331eb2f92cc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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422.19296	31.0
422.29507	117.0
422.32718	148.0
423.15692	30.0
423.23608	92.0
423.27814	74.0
424.11975	12.0
424.22964	55.0
424.28317	249.0
424.33105	14.0
424.41183	17.0
425.18854	47.0
425.23135	79.0
425.28387	80.0
425.74011	41.0
426.18756	60.0
426.25598	20.0
426.29016	102.0
427.12289	19.0
427.16418	33.0
427.2533	241.0
428.21603	49.0
428.26144	30.0
429.23315	43.0
430.27487	23.0
434.74902	37.0
443.18204	15.0
443.23801	46.0
461.23181	24.0
463.24911	19.0
464.37766	11.0
479.21881	16.0
481.26428	22.0
501.16904	26.0
551.37463	26.0
672.33087	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MH
PEPMASS=424.33
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 29.0508; sirius atomic difference: 6C, 5H, -3O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MH
SCANS=2604
ADDUCT=[M+H]+
EXACTMASS=423.3227
FORMULA=N/A
SPLASH=splash10-0aba-1930000000-e03252230e848cd3ec8f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.30641	1381.0
55.05482	22184.0
57.07053	9664.0
59.04976	1831.6
64.36471	20078.5
67.05479	22676.8
69.07045	48690.7
71.04956	13803.3
71.08598	7149.1
77.03869	2332.5
79.05465	18253.6
81.07033	100327.8
82.07387	6875.5
83.04946	12926.8
83.08595	28621.8
85.06522	52589.2
91.05461	21646.5
93.07022	68608.0
94.07365	3591.0
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95.08586	167245.4
96.08913	10043.7
96.77479	3292.3
97.06508	16511.7
97.10147	19255.4
99.08075	19667.1
105.07014	74469.7
106.07355	6947.7
107.08576	132209.2
108.08907	9510.0
109.06494	10960.5
109.1014	129677.1
110.10484	10891.3
110.80081	1728.6
111.08058	21069.0
111.1168	8000.3
113.09616	13997.9
116.93015	1751.1
117.06967	12428.7
118.65576	1580.8
119.08565	127334.2
120.08894	14972.7
121.06484	8440.7
121.10126	144596.4
122.10464	12866.1
123.08054	43540.5
123.11687	62720.4
123.12589	2188.0
124.08392	2340.1
124.12041	3737.2
125.09631	19761.2
127.11209	2500.8
129.06981	6885.9
131.08546	47289.6
132.089	7016.4
133.10114	136625.6
134.10484	16237.4
135.08064	15254.7
135.11679	103840.4
136.11992	6169.2
137.09613	28099.2
137.13246	24440.3
138.0994	2359.8
139.1114	13125.9
141.07034	1997.9
143.08531	36729.4
144.08879	2809.4
144.48732	1528.4
145.10104	105821.4
146.10431	14496.6
147.08037	6547.4
147.11671	111529.7
148.12004	7667.2
149.09612	15628.0
149.13231	60743.8
150.10089	1714.2
150.13554	10174.0
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151.14824	3491.9
153.12727	2490.5
155.0854	12990.4
157.1011	62989.0
158.1053	9969.7
159.02724	1839.0
159.08102	2904.1
159.11674	125240.8
160.12007	18717.8
161.09592	12259.5
161.13239	116989.7
162.13567	19611.5
163.11189	22632.4
163.14818	44872.2
164.15152	8507.0
165.08981	2585.5
165.12717	12610.1
165.16481	2218.0
169.10143	21660.0
170.1057	3840.7
171.11676	78303.8
172.12035	16568.8
173.09668	3805.3
173.13228	142651.1
174.13547	26330.4
175.11169	19956.3
175.14807	93399.8
176.116	2645.3
176.15138	14219.2
177.09155	2174.7
177.12717	41417.7
177.16362	22665.1
178.13068	8387.2
178.16673	3052.8
179.14333	10330.1
181.10092	9023.7
183.11673	31816.3
184.12102	7481.7
185.13242	66640.9
186.13661	14502.7
187.11246	14584.0
187.14796	109966.4
188.15134	23164.3
189.12723	45026.6
189.16377	73105.6
190.13074	7410.3
190.16719	10958.6
191.10757	2108.4
191.14291	36411.8
191.17944	11216.9
192.14671	9505.8
193.15851	9657.3
195.11694	12815.1
196.12184	2682.2
197.13216	35441.1
198.13716	7276.6
199.11115	2791.4
199.14806	68253.1
200.15134	12196.2
201.12741	13472.6
201.16367	102116.6
202.16737	25304.8
203.14294	36704.6
203.17943	40894.0
204.14642	8496.4
204.18311	8216.4
205.15829	27983.5
206.16212	7060.5
207.11682	7603.9
207.13684	2666.4
207.17479	6433.4
209.13223	17115.2
209.15111	1891.7
210.13814	2816.1
211.14803	41530.8
212.15218	9529.5
213.13007	3263.1
213.16362	68133.6
214.16774	10446.4
215.14455	16837.6
215.17924	60808.6
216.18254	15639.3
217.15875	26060.7
217.19415	13935.6
218.19771	2362.3
219.13852	2140.9
219.17419	15600.6
220.17662	2496.4
221.13234	7223.4
223.14783	25512.8
224.15306	2346.4
225.12866	2308.6
225.16367	30801.4
226.16734	8875.9
227.14365	3297.9
227.17928	35919.7
228.18208	7446.3
229.15871	19256.2
229.19424	15380.7
230.15999	2092.2
230.19685	2698.4
231.17355	22339.9
231.20958	2447.7
232.17899	2208.4
233.19049	7604.9
235.14821	10257.3
237.16344	13687.1
238.16757	2186.4
239.14203	3538.0
239.17918	28308.4
240.18231	6668.7
241.15839	13387.1
241.19449	22639.7
242.19763	3920.1
243.17378	12193.0
243.21115	8710.4
244.17647	2420.0
244.21217	1934.9
245.18948	7713.7
247.16934	11128.9
249.16356	8036.5
250.16893	2339.2
251.17867	16122.2
252.18253	2529.8
253.15776	3460.3
253.19443	31196.9
254.19859	5967.3
255.17444	15625.5
255.21031	12705.0
256.21381	2396.9
257.18942	17488.0
257.2262	2884.3
258.19284	3632.4
259.1683	1850.9
259.2059	7499.9
261.16156	2503.4
261.1853	3264.3
263.17902	8785.1
264.18494	2685.4
265.19553	15211.7
266.16443	2045.9
266.19913	6856.3
267.17715	3065.2
267.21027	25050.3
268.21527	12469.4
269.19	15356.9
269.22546	11578.8
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270.22919	2141.2
271.17529	2161.6
271.20523	17588.1
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273.18781	3140.6
273.22015	3638.3
275.17682	3746.9
275.20294	2105.7
277.19467	10074.0
279.17505	2400.8
279.21024	10999.4
280.21457	3044.8
281.18927	10147.0
281.2261	9102.5
282.19388	1715.5
282.23047	1772.3
283.20569	14799.9
283.23663	2166.7
285.22116	11920.8
289.19244	2534.7
291.21094	10746.1
292.21381	2656.9
293.18939	7634.9
293.22556	9474.8
294.19409	3166.3
295.20444	18566.7
295.23532	2679.8
296.20984	6506.0
297.22015	14897.3
298.22513	4106.7
299.23514	2023.7
303.21017	2263.8
305.2258	6964.7
307.20642	3139.2
307.24106	8349.5
308.20831	2073.6
308.24634	2154.0
309.22116	12027.0
310.22641	3208.1
311.23599	9950.5
313.21597	2456.8
317.22601	9340.4
318.23178	3470.5
319.24008	12234.5
321.22052	10300.1
321.25723	6687.6
322.22617	2391.6
323.23608	10110.3
325.25323	2584.0
331.24121	8785.7
332.24667	2226.3
335.23828	18770.4
336.23932	12062.9
337.25101	16450.1
338.25638	11306.3
339.26855	3443.2
345.2579	3894.3
347.23676	2204.1
347.27524	6639.0
349.25269	25660.4
350.25568	11339.2
351.26724	3918.5
353.24493	6790.9
353.28302	2905.1
354.25159	2495.0
361.24741	2175.4
361.29044	2953.2
362.25577	2507.1
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364.27167	3236.8
365.28494	13967.0
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367.26337	6930.9
368.26672	2303.0
375.30371	2612.4
377.28156	4086.9
378.28812	2593.3
379.30017	2817.4
381.27905	7091.5
387.30399	9968.4
388.3082	7963.0
393.31531	10025.7
394.31741	2277.7
395.30014	2097.3
405.26508	2743.2
405.31555	82930.9
406.31882	56869.7
407.2872	3743.8
407.33118	8421.7
423.32556	52586.2
424.3288	34431.4
425.34769	14606.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MI
PEPMASS=425.286691
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 30.0075; sirius atomic difference: 1C, 2H, 1O; buddy atomic difference: -3C, -2H, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MI
SCANS=2605
ADDUCT=[M+H]+
EXACTMASS=424.27939055
FORMULA=N/A
SPLASH=splash10-0l0b-0749300000-a2b3a6ab6027d56df96a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
97.10629	35.0
97.78739	26.0
99.0453	20.0
101.06335	25.0
108.08891	13.0
109.10387	20.0
110.89111	21.0
116.06849	97.0
117.07093	51.0
120.0524	19.0
123.04761	24.0
129.06798	23.0
133.09261	22.0
135.08113	50.0
135.1189	24.0
145.09724	52.0
147.07825	22.0
147.11967	77.0
149.13274	23.0
151.05701	17.0
155.15216	21.0
157.09962	48.0
158.10394	33.0
159.08868	34.0
159.11835	24.0
159.94157	23.0
161.13052	39.0
162.10136	25.0
163.10945	21.0
164.07175	26.0
166.07408	33.0
168.13765	274.0
169.10309	29.0
169.13664	57.0
175.10916	19.0
175.14774	17.0
179.06967	27.0
181.08717	19.0
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183.07886	19.0
183.11566	21.0
184.09666	26.0
184.11891	21.0
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185.1324	27.0
187.11296	32.0
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193.06197	19.0
193.08997	18.0
195.10107	29.0
195.13341	48.0
196.13101	484.0
197.13377	50.0
198.10574	23.0
198.13206	31.0
199.09149	26.0
199.15044	21.0
205.11967	23.0
207.06335	25.0
208.1244	27.0
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211.1537	51.0
212.14954	45.0
217.06551	19.0
219.07506	28.0
221.14911	30.0
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224.1481	13.0
225.16177	54.0
226.08047	22.0
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231.17871	17.0
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235.15842	38.0
238.17503	25.0
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240.06345	22.0
241.1601	32.0
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248.16986	21.0
251.17769	29.0
252.18573	14.0
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255.1613	50.0
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263.18854	25.0
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277.1813	12.0
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281.22488	38.0
281.26956	26.0
294.36609	15.0
295.15311	31.0
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300.18665	27.0
301.22171	20.0
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305.25128	23.0
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309.04907	16.0
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309.54312	25.0
310.21747	47.0
311.20099	41.0
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331.25452	19.0
333.22745	17.0
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336.2338	19.0
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344.22437	21.0
352.23621	47.0
353.24789	369.0
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355.20798	19.0
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356.25601	21.0
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361.17703	22.0
361.20068	18.0
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363.17569	24.0
369.24585	83.0
370.1265	25.0
370.23807	40.0
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371.52457	22.0
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373.26974	29.0
373.29163	35.0
387.17523	17.0
387.25119	63.0
388.92337	21.0
389.22183	25.0
389.26953	257.0
390.27695	23.0
391.21713	29.0
405.25613	84.0
406.21454	13.0
406.26059	37.0
407.17059	20.0
407.28366	17.0
408.24863	13.0
409.20279	15.0
422.27136	13.0
423.18063	16.0
423.2529	28.0
423.64294	15.0
424.20251	15.0
424.27792	60.0
425.16489	18.0
425.24164	20.0
425.29263	54.0
426.14612	21.0
426.23428	44.0
426.26535	29.0
427.1951	21.0
427.23199	38.0
427.26968	91.0
428.06711	18.0
428.26077	42.0
428.30563	19.0
429.23923	35.0
429.51846	14.0
429.78198	18.0
444.24185	22.0
445.35757	25.0
481.25589	19.0
537.28088	17.0
597.15442	16.0
1868.12085	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MJ
PEPMASS=425.288956
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 30.0098; sirius atomic difference: 1C, 3H, -1O, 1P; buddy atomic difference: 1C, 2H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MJ
SCANS=2606
ADDUCT=[M+H]+
EXACTMASS=424.28165551
FORMULA=N/A
SPLASH=splash10-0uk9-0669300000-21db75c2d39bbe2aea3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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101.06033	76.0
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105.06979	72.0
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111.08122	16.0
113.72988	55.0
115.05451	74.0
116.07053	83.0
117.06953	41.0
119.08257	34.0
120.07918	49.0
121.0995	171.0
122.10725	36.0
123.05622	28.0
123.07883	44.0
125.06168	22.0
125.09929	29.0
128.06027	20.0
129.06979	27.0
131.08426	41.0
132.09979	30.0
133.10036	97.0
135.08078	32.0
135.11867	86.0
136.12364	32.0
137.09903	36.0
139.07457	22.0
141.06808	15.0
142.07486	22.0
143.08667	41.0
145.10031	130.0
147.04051	16.0
147.11305	79.0
149.09404	67.0
150.05353	62.0
151.07683	88.0
151.1134	23.0
152.11107	22.0
155.01462	36.0
155.08513	52.0
155.97585	26.0
156.09499	63.0
157.1019	110.0
158.10294	34.0
158.20476	29.0
159.07901	47.0
159.12036	64.0
160.119	27.0
161.13091	101.0
162.02876	25.0
163.11292	25.0
165.08653	36.0
167.08118	16.0
167.80588	28.0
168.09363	34.0
169.07542	36.0
169.10352	105.0
170.07448	28.0
170.09851	20.0
171.11728	81.0
171.31883	26.0
173.09329	19.0
173.12903	141.0
174.09885	42.0
174.9261	18.0
175.10732	19.0
175.13458	25.0
175.25771	11.0
177.11215	45.0
178.05338	24.0
179.08269	18.0
179.09657	20.0
180.08818	34.0
181.10774	22.0
182.08614	15.0
182.1073	22.0
183.11456	73.0
185.09529	91.0
185.1324	104.0
186.08865	42.0
186.1107	22.0
186.13498	37.0
187.15123	39.0
189.16655	24.0
189.32852	16.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MK
PEPMASS=425.289476
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 30.0103; sirius atomic difference: 1C, 2H, 1O; buddy atomic difference: 1C, 2H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MK
SCANS=2607
ADDUCT=[M+H]+
EXACTMASS=424.28217646
FORMULA=N/A
SPLASH=splash10-0fki-0669400000-3248cb6dc04bf0344711
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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694.43665	20.0
696.43756	29.0
730.36145	17.0
735.28949	13.0
740.01923	22.0
792.30017	18.0
1005.44556	17.0
1512.78674	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ML
PEPMASS=425.305241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 30.026; sirius atomic difference: 5C, 2H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ML
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ML
SCANS=2609
ADDUCT=[M+H]+
EXACTMASS=424.297941023596
FORMULA=N/A
SPLASH=splash10-0a59-2940000000-96b594170f39dc74176e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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82.07356	2168.9
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85.10145	9964.0
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87.04431	4685.3
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89.05998	2918.9
91.0543	36906.1
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93.07002	81446.9
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97.06492	36782.0
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99.04406	12683.5
99.08058	23913.6
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101.0598	9520.9
103.05484	2356.9
105.07	72120.9
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107.08562	114764.9
108.08891	2717.1
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109.1013	138548.4
110.1049	3854.3
111.04428	9799.8
111.0805	33377.2
111.117	17214.3
111.49575	2261.9
113.06009	8283.3
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115.03918	3769.7
115.05424	2458.9
115.07533	8028.9
117.06992	20746.0
119.04929	6774.1
119.08569	82814.1
121.06493	31830.3
121.10124	90557.5
121.10984	4792.3
122.1046	2757.5
123.04414	5571.8
123.0805	40869.2
123.10802	4908.2
123.11689	87798.7
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133.10126	72242.0
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137.05962	12347.0
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141.05475	5079.6
141.07018	9231.3
141.09105	7968.6
141.12791	7139.6
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143.10654	6955.4
145.06494	7909.3
145.10126	73666.5
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147.11688	70573.5
149.06	7765.3
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153.1275	15666.0
154.07805	3597.6
155.07059	10006.3
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156.09274	3750.6
157.06546	5130.8
157.08856	2353.4
157.10136	55706.1
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159.10416	2111.6
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161.13266	43299.2
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165.09145	10633.5
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167.14336	3668.6
169.08748	4778.9
169.10115	31987.1
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170.10809	2759.5
171.06793	3263.8
171.08044	14911.5
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173.13266	38226.8
175.07567	9439.1
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177.1277	16399.9
177.1642	15839.8
179.07132	3165.8
179.08609	5829.3
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179.14291	12153.3
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181.0869	4733.2
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181.15845	3246.0
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183.08076	5804.4
183.10153	4592.0
183.11696	40318.3
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187.07576	6602.0
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187.14825	30133.2
189.09099	14078.2
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191.09096	2904.5
191.10674	20028.7
191.1438	13333.3
191.17964	5532.7
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193.15842	13157.9
195.08121	2970.4
195.10123	4991.2
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195.13675	5345.8
197.09624	14233.2
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199.13202	2936.7
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201.09097	9504.7
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369.24188	6740.1
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389.1897	4797.8
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393.27029	4645.2
407.29416	132863.8
425.22324	10518.6
425.26266	28347.5
425.30637	119018.8
447.34842	6148.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MM
PEPMASS=425.304413
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 30.0252; sirius atomic difference: 5C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MM
SCANS=2610
ADDUCT=[M+H]+
EXACTMASS=424.297112841797
FORMULA=N/A
SPLASH=splash10-05di-3941100000-6f19b0b0c47c08df7b15
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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367.30045	2608.5
379.2998	2516.2
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407.3331	55899.9
425.09964	2316.7
425.15698	55325.8
425.30139	51507.6
425.3425	76033.3
447.34506	1938.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MN
PEPMASS=425.305359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 30.0262; sirius atomic difference: 5C, 2H, -2O; buddy atomic difference: 5C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MN
SCANS=2612
ADDUCT=[M+H]+
EXACTMASS=424.298058886719
FORMULA=N/A
SPLASH=splash10-069s-3930100000-e9ce06668cc59b2ffd3c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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52.9785	1037.6
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121.10122	27620.5
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277.19559	2528.0
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281.22653	3221.4
283.16907	5998.1
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283.24103	1859.2
284.17615	2078.7
285.18475	8668.5
285.21613	1753.8
287.20221	2481.1
295.20633	3224.4
297.22052	2000.3
299.16467	5617.9
299.19861	1616.9
299.23636	3263.4
305.22668	2079.5
309.22244	1818.3
311.23441	1767.0
313.2164	2239.7
313.25247	1857.6
315.23148	3724.2
319.2056	3014.1
323.23682	2179.3
323.27274	1784.2
324.27866	1647.5
327.23077	2525.0
337.21744	2399.5
341.24438	2704.8
365.28278	3363.8
379.29858	4288.5
389.28076	2742.4
389.32364	2604.0
407.29184	8700.2
407.33725	18471.0
425.30353	42512.9
425.34445	42625.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MO
PEPMASS=425.340912
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 30.0617; sirius atomic difference: 6C, 6H, -3O; buddy atomic difference: 6C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MO
SCANS=2613
ADDUCT=[M+H]+
EXACTMASS=424.333612186467
FORMULA=N/A
SPLASH=splash10-056r-0394400000-975e0e07f31b269a31ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=SCIEX
INSTRUMENT_MODEL=TripleTOF 5600
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MP
PEPMASS=425.34
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MP
SCANS=2614
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MS2_EXPLAINED_INTENSITY=N/A
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424.32996	2660.1
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MQ
SCANS=2615
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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269.19064	19693.5
269.22672	4894.5
271.20541	120852.9
272.21167	4806.2
273.22031	11050.4
277.19446	5034.5
279.21127	5370.4
280.22076	1575.6
281.19232	3181.4
281.22696	9185.4
283.17535	1970.9
283.20721	5021.0
283.24298	4428.8
285.22141	6735.5
287.20065	6283.6
291.21082	6279.7
293.22784	2818.1
295.24295	3284.2
297.22116	8859.4
299.2373	6902.4
301.21805	2245.7
301.25159	1749.3
305.22693	6794.2
307.24136	22172.2
309.22168	21509.7
309.25354	3144.5
311.23657	4102.1
313.21838	2096.6
313.25308	4952.6
315.23135	2103.9
323.23676	13045.3
325.2164	1583.7
325.25156	22177.4
327.23386	3653.5
337.21729	1965.5
337.25256	3298.2
341.24838	7406.8
347.26999	2017.4
349.29056	6094.7
355.26398	2880.2
367.30136	6042.8
379.29984	3658.7
389.32135	11304.5
407.33133	77149.7
418.36819	1743.0
425.15366	10385.7
425.34265	123149.9
447.34525	2622.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MR
PEPMASS=425.3409
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 30.0617; sirius atomic difference: 6C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MR
SCANS=2616
ADDUCT=[M+H]+
EXACTMASS=424.3336
FORMULA=N/A
SPLASH=splash10-0a5a-5941200000-50796b11d26a336b4c6c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.36238	1383.2
55.05469	32634.0
55.05734	1609.1
57.0339	2170.8
57.07034	41368.9
57.07306	3530.7
58.07375	2252.0
66.22135	1471.3
67.05459	11168.7
69.03384	2633.3
69.07014	76458.8
69.45224	1396.8
71.04935	3469.6
71.08579	39791.9
72.08913	3313.6
79.05428	9633.3
81.06998	58455.5
83.04908	3235.3
83.08558	100714.5
85.06482	3659.7
85.10114	15171.6
86.10471	2667.5
87.04444	1806.8
89.05967	41593.7
90.06306	5409.8
91.05409	7211.8
93.06978	25318.4
95.08546	82068.9
97.06464	12824.0
97.10112	53790.7
98.24247	1753.3
99.08035	3350.0
99.11665	2391.1
105.06967	22604.1
107.0854	75846.9
109.06493	8263.7
109.09377	3570.7
109.10108	59494.5
111.08018	13585.6
111.11639	8497.0
113.09582	1731.5
117.06984	3069.7
119.08534	24091.1
121.06469	4167.5
121.10102	42393.2
123.08035	6088.2
123.11668	24684.0
125.05946	2212.3
125.09602	14723.3
125.1324	4934.0
127.1117	2863.2
131.08549	17131.2
133.06448	2046.8
133.08592	21356.4
133.10094	35396.0
134.08932	6795.4
135.08023	12516.4
135.11656	31865.2
137.09608	7886.1
137.13225	26389.0
139.11157	2469.4
143.08524	8803.5
145.10106	28881.0
147.08009	4675.3
147.11673	30563.0
149.09547	12071.8
149.13234	27189.8
151.09917	1802.0
151.11122	8891.2
151.14798	25693.5
153.12704	3692.7
155.08525	5408.4
155.14388	2067.2
157.10088	21030.7
159.08043	3652.3
159.1167	30439.2
161.09583	20055.9
161.13243	24467.0
163.11131	14641.7
163.14784	10918.6
165.12709	3024.9
165.16405	3674.9
169.10133	6383.8
171.07983	2203.0
171.11647	14553.4
173.09608	10326.4
173.13213	22084.6
175.11154	11904.4
175.14813	20172.6
177.1125	5153.7
177.12746	4615.8
177.16339	10336.2
179.14276	3825.6
181.10129	3079.3
181.12148	1816.0
183.11674	7420.2
185.09615	4132.3
185.13194	9732.6
187.11185	9224.3
187.14813	22019.6
189.12712	6947.9
189.16322	12025.6
191.1064	3330.6
191.14308	10213.8
191.17868	13655.5
193.10083	1785.5
193.15875	6326.7
195.11778	5370.4
197.13171	9861.4
199.11066	2643.7
199.14783	12395.4
201.12738	6346.1
201.16302	13394.7
203.14282	5050.6
203.17929	8370.1
205.1584	14851.3
207.11732	2530.7
209.13254	4516.0
211.14784	8643.5
213.12817	1896.7
213.16341	17876.2
215.14384	12561.9
215.17934	22262.8
217.15897	15711.3
217.19324	8124.8
219.17468	5896.8
223.14755	8137.3
225.12729	3171.7
225.16319	11191.6
227.14285	4945.4
227.17926	9005.2
229.15887	7343.5
229.19519	3956.7
231.17401	4672.6
231.21059	2920.1
233.18982	4034.1
235.14818	2134.4
237.16533	4902.0
239.14728	7157.5
239.17882	8700.9
240.15221	5979.9
241.15862	4470.8
241.19434	7962.2
243.17502	11311.4
243.21208	2744.4
245.19075	4553.0
249.16406	5008.2
251.17879	14502.8
253.15826	4401.3
253.19466	6586.8
255.17548	3668.5
255.21045	5223.1
257.19086	4453.2
257.22678	4043.8
259.16895	42663.4
259.19885	2394.4
259.20776	2214.9
261.18491	35305.9
263.17905	3209.8
265.19449	2083.9
265.25092	2088.6
267.17395	23443.4
267.20557	2634.1
267.21072	2331.2
268.18149	2097.6
269.19006	29152.5
269.22186	2218.7
270.19577	1879.6
271.20557	6581.1
271.24142	3028.4
273.18631	2911.1
279.21057	1757.7
281.1926	2499.3
281.22684	4977.6
283.17273	2809.9
283.20624	3747.8
283.24197	4549.3
285.18488	9221.1
285.22031	6458.8
287.20084	16692.4
287.2348	3697.5
293.22797	2597.3
295.20547	3885.7
295.24152	2069.1
297.22147	4316.6
299.23611	8065.1
301.25323	4678.2
305.22739	3581.7
309.22195	4173.3
311.23703	8527.7
313.21799	3535.5
313.2529	7309.4
315.23306	2346.7
319.242	2261.8
323.23611	14736.8
325.2529	4674.3
327.23166	3361.6
329.24655	8415.5
337.25241	5315.0
341.24744	15114.9
347.27289	1977.3
351.26962	4801.9
353.28574	2123.9
355.26508	5461.8
365.28421	3913.1
367.2991	3461.4
381.31903	2792.7
383.33197	4378.7
389.3212	6307.2
400.47293	1732.1
407.27975	3754.8
407.33087	75306.7
408.33817	5328.4
424.77335	2241.1
425.20605	17825.9
425.34186	126594.6
447.34836	2718.8
448.35428	1666.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MS
PEPMASS=425.341416
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 30.0622; sirius atomic difference: 6C, 6H, -3O; buddy atomic difference: 6C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MS
SCANS=2617
ADDUCT=[M+H]+
EXACTMASS=424.334116026357
FORMULA=N/A
SPLASH=splash10-0a7j-3930100000-7da28e7061ca56996260
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.62156	1212.5
55.05476	20433.5
57.03405	1977.7
57.07038	17270.3
59.04964	2491.3
65.63282	1257.3
66.14409	1152.1
67.05459	16072.4
67.51808	1298.3
69.07024	52782.3
70.07355	1409.7
70.65829	1287.8
71.04946	6338.7
71.08588	31930.6
77.06277	1268.3
79.05441	7127.4
81.03338	1166.7
81.07012	61196.0
83.0493	3211.4
83.08572	39298.4
85.06487	6268.5
85.10139	10048.9
90.81799	1293.9
91.0543	7378.0
93.06999	27652.8
95.04918	4429.5
95.08556	75309.5
97.0648	10141.4
97.10132	23439.4
99.04404	2967.4
99.08053	5337.8
101.05984	1403.7
105.06997	21781.8
107.04933	2869.1
107.08559	42616.9
109.06488	9393.5
109.10125	54213.4
110.1044	1595.3
111.08041	8706.1
111.11689	9231.6
113.09614	3371.7
117.06979	4611.0
119.04925	2194.3
119.08556	31225.9
121.06484	4678.8
121.09272	2029.9
121.10123	34857.4
123.08042	7878.0
123.11679	34854.8
124.03922	3533.1
125.06034	1519.3
125.09595	7668.2
125.13235	3671.1
127.11168	7599.1
129.06976	3288.6
131.08563	18688.2
133.06488	2756.6
133.10124	39586.7
135.04326	1546.4
135.08023	5892.5
135.11681	28186.6
137.06001	2642.5
137.09651	8107.4
137.13255	31116.7
139.07549	5952.8
139.11148	2382.8
141.09032	1319.5
142.07787	1565.4
143.08566	14579.1
145.06535	1413.5
145.09015	2914.8
145.10123	34200.3
145.1127	2450.1
147.08018	3835.1
147.091	3445.2
147.11674	35129.2
149.09605	7547.5
149.1326	17916.8
151.11191	4334.6
151.1483	4792.6
153.12764	5668.5
155.08585	6749.5
155.14359	7110.8
157.10124	23735.6
159.08035	4718.3
159.11684	34574.8
161.09616	12495.4
161.13263	28432.9
162.13591	1721.6
163.07468	2037.3
163.11192	8725.7
163.14803	16823.7
165.09111	4295.7
165.12787	2269.4
165.16409	4929.0
167.08545	2391.8
167.14304	1940.7
169.10088	10116.7
171.0806	2218.1
171.1167	15345.2
173.09624	14347.7
173.13243	20638.2
175.11189	12641.0
175.14803	16336.4
177.0912	2011.4
177.12769	4313.3
177.16371	7936.6
179.10684	3283.6
179.14278	2912.5
181.10205	3331.9
182.1075	1585.3
183.11664	12816.2
185.13223	17940.4
187.11237	7334.0
187.14812	18156.3
189.09079	4034.8
189.12733	6258.5
189.16399	12423.2
191.10672	14654.5
191.14288	5521.0
191.17961	5106.2
193.10072	1566.2
193.15852	3434.2
195.11736	7001.8
197.13255	16382.1
199.11072	3213.0
199.14822	18825.0
199.66768	1502.9
201.12691	10199.5
201.1638	11690.1
203.14297	5647.9
203.17963	9074.7
205.12242	2726.5
205.1582	3874.2
207.1167	3762.7
209.13336	11026.3
209.15265	2765.3
211.11319	2313.0
211.14864	10482.8
213.12756	8004.0
213.16333	12303.0
215.1069	1636.7
215.14365	9679.1
215.17885	10607.6
217.12303	2803.3
217.1593	3819.5
217.19493	5956.2
219.11655	1575.3
219.13731	2044.4
219.21385	1586.4
221.13246	2787.4
223.14861	6867.7
225.12936	3182.5
225.16319	9184.3
227.14342	9107.9
227.17908	8817.4
229.12292	2285.2
229.15901	6424.5
229.19472	5629.7
231.13733	3525.2
231.17448	3337.9
231.21011	5052.1
233.1553	1610.3
235.14844	4887.5
237.16553	6622.9
239.14235	3483.7
239.17949	6208.7
241.15862	4350.8
241.19514	5639.7
243.1378	5185.3
243.17491	3647.2
243.20981	2030.2
245.15434	3819.1
245.22687	2492.7
249.16383	5280.2
251.17926	10127.9
253.13324	1416.4
253.15842	8306.0
253.19508	7817.3
255.17395	4742.5
255.21051	3988.8
257.19101	5615.3
263.17926	3784.4
265.19476	4079.7
267.17435	15648.3
267.20862	3767.7
269.18985	11116.3
269.22391	2539.7
271.16953	9287.1
271.20547	7199.9
273.18561	2150.6
273.25781	2884.6
277.19534	5039.8
279.21048	3291.3
281.1907	1792.8
281.22705	4953.5
283.17142	2474.2
283.20654	2121.6
283.24283	2287.8
284.1749	4546.4
285.1853	27452.7
285.21832	3281.3
287.2009	10732.6
291.21057	2245.5
295.20676	5010.2
295.24164	2931.6
297.2215	8848.8
299.20053	4664.2
299.23462	3286.7
301.21643	2888.4
305.22522	2618.5
307.24078	2397.6
309.22064	6219.2
309.25641	1777.3
311.23578	2379.5
313.21628	7553.3
313.25211	3117.8
315.23193	4853.8
319.24091	2514.0
323.20242	1935.8
323.23578	6860.8
325.25134	1977.6
327.23196	4354.7
329.24414	1813.4
333.25812	1884.8
337.25235	4028.3
341.24658	6138.2
347.26883	1734.7
349.2916	2203.6
355.26331	4994.2
361.29099	2013.3
365.2825	3428.7
365.32346	1819.7
367.30096	2052.5
379.29803	3287.1
379.33942	3408.3
389.27844	2308.4
389.32474	7435.3
407.33563	43658.9
425.29272	5644.4
425.34662	113871.3
447.34265	1533.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MT
PEPMASS=425.341162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 30.062; sirius atomic difference: 6C, 6H, -3O; buddy atomic difference: 6C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MT
SCANS=2618
ADDUCT=[M+H]+
EXACTMASS=424.333861732633
FORMULA=N/A
SPLASH=splash10-06a0-3970100000-9b5a5fd8af8104871dc1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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77.94455	2733.1
79.05433	17118.4
81.07008	91319.1
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83.08571	127438.2
85.06487	11810.6
85.10142	19981.4
91.05412	17924.5
93.06995	46330.1
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95.08556	128064.3
95.09171	6275.2
96.52312	2488.0
97.06447	13410.5
97.1013	54976.8
99.04413	5467.6
99.08053	10223.0
101.06008	4423.1
105.06986	34370.1
107.0491	15276.4
107.08563	85170.6
109.06487	16423.4
109.10126	98672.9
111.08041	22300.0
111.11685	9885.2
113.09631	8514.4
117.07003	7066.8
119.04951	4374.4
119.08553	59610.9
121.06493	14959.6
121.10123	80388.2
123.08069	22690.2
123.11681	140425.2
125.05989	4106.2
125.09591	16186.6
125.13245	5175.7
127.07509	4794.5
127.11126	15114.6
129.06999	10061.3
131.08542	36610.2
133.06485	3863.2
133.10126	69022.1
135.08034	15488.2
135.11685	32065.9
137.05949	3554.8
137.09621	15307.1
137.13237	44338.3
139.07542	10049.0
139.11186	8786.0
139.14833	7580.9
141.0699	6485.8
141.12756	5982.8
143.08562	32841.8
145.06511	2914.2
145.10118	60548.7
147.08028	14320.8
147.11674	51604.0
149.09576	14649.7
149.13252	21593.9
151.07506	5825.2
151.1115	7548.2
151.14812	4707.9
153.09131	5131.0
153.12785	6555.6
155.08571	23017.9
155.14284	10652.5
157.10121	53643.9
159.08058	12805.1
159.11678	55484.1
161.09613	25880.8
161.13252	38884.9
163.11137	14750.6
163.14815	15186.4
165.09122	7978.5
165.12746	8931.7
167.08554	4224.8
167.10648	3209.4
168.09489	2780.6
169.10121	39615.5
171.08012	8305.9
171.11681	46272.2
173.09619	58155.8
173.13245	31398.4
175.07542	4565.1
175.11191	27767.7
175.14828	20691.2
177.09125	5914.5
177.12729	7367.2
177.16362	10361.5
179.08519	8571.9
179.10655	6375.6
179.14355	3553.3
181.10054	13955.6
182.10884	3369.3
183.11697	48131.5
185.09679	7324.9
185.13261	34390.3
187.11211	20049.2
187.14839	25710.3
189.09065	9071.7
189.12701	10283.4
189.16405	12606.2
191.10635	13278.9
191.1436	5453.0
191.17955	10589.8
192.09401	5619.0
193.10118	7395.3
193.12247	4237.0
194.10953	2862.9
195.11688	33328.0
197.09605	6770.3
197.1326	55871.0
199.11195	14346.8
199.14848	30848.4
201.12743	14272.5
201.1642	13783.7
203.10612	4114.1
203.14314	3523.4
203.17966	8146.3
205.1232	3684.1
205.1591	3263.2
205.19452	8526.5
206.1154	3781.1
207.10016	3489.4
207.11751	39597.1
209.13268	36405.6
210.13962	5029.8
211.1118	10233.6
211.14818	41721.9
213.12804	14425.4
213.16354	18903.3
215.14398	17347.9
215.17903	8654.2
217.12251	6375.1
217.15858	5902.8
217.19383	3103.7
219.1176	2769.0
219.13802	4501.0
220.12469	4317.1
221.133	12648.3
223.14851	19771.6
225.12775	56876.0
225.16272	26441.8
226.13301	3405.3
227.14352	27398.6
227.17947	14799.4
229.12238	4717.7
229.15927	14192.2
229.19481	5656.4
231.13753	6418.9
231.17494	4465.7
231.21106	3472.2
235.14844	32230.0
236.15317	3068.5
237.16402	18351.6
238.17155	4062.6
239.14299	9575.5
239.17989	24824.7
241.15886	7218.2
241.19548	8522.8
243.1378	39900.2
243.17485	7768.8
243.21106	3298.9
245.15384	20450.7
245.19	5280.5
245.22641	4154.5
247.1483	6465.7
247.17081	6347.2
248.15617	8431.3
249.16397	40482.7
250.17226	5828.3
251.14185	6038.5
251.15297	3612.8
251.17952	49513.6
252.18692	4529.9
253.15886	33044.7
253.19527	15994.9
255.17412	14826.7
255.21082	4770.8
257.15417	5053.3
257.19058	4960.8
257.22873	3240.9
259.16959	10531.2
261.18738	4204.9
263.14383	3773.8
263.17908	5817.3
265.15872	7790.5
265.19479	6177.1
266.17184	2940.6
267.17438	195607.4
268.18259	26307.9
269.15829	5646.8
269.19022	54052.5
270.19717	21724.3
271.17093	24957.2
271.20322	17456.9
271.2363	4023.6
273.18573	6436.5
277.19412	8006.9
279.17441	5593.6
279.21103	4528.4
281.19119	9620.6
281.2254	6154.0
283.16916	10424.8
283.20557	8725.9
283.2402	4197.6
284.17865	3428.2
285.15326	8983.1
285.18494	220866.1
285.25293	4781.9
287.1687	5170.9
287.20114	12084.9
290.21222	6223.9
291.20996	9960.5
293.18927	5045.7
294.19724	6619.3
295.17429	3631.9
295.20343	15098.3
297.21973	5370.3
299.19977	8961.7
299.23526	5135.8
301.18088	5048.4
303.19681	7886.3
305.228	4536.5
307.2012	3222.4
309.18454	3259.8
309.2211	9844.2
309.25696	4723.0
311.20071	5105.5
311.27344	6521.5
313.21707	21948.6
315.23087	3310.8
319.24271	4495.0
321.22235	5530.5
323.2001	4133.5
323.24124	13094.7
325.21738	4780.9
327.23007	5617.5
337.21545	8596.4
337.25281	5521.6
339.23218	8370.0
341.12396	3137.6
341.24805	7698.1
351.23181	4756.0
351.26956	3776.1
355.22617	5876.5
363.30688	3551.9
365.28458	4976.4
379.26035	3497.8
379.30045	7756.3
379.34198	4308.3
381.22589	5149.4
389.27475	13510.7
389.32901	18242.7
392.30658	5072.6
407.20474	7637.4
407.29181	34016.6
407.33154	137386.7
425.21414	6055.5
425.29764	44951.5
425.34912	216570.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MU
PEPMASS=425.34125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 30.062; sirius atomic difference: 6C, 6H, -3O; buddy atomic difference: 6C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MU
SCANS=2619
ADDUCT=[M+H]+
EXACTMASS=424.333949805045
FORMULA=N/A
SPLASH=splash10-0apj-3950100000-ed03cbe1c94b0ddfacda
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.18358	2585.2
55.05481	26226.9
57.0341	3862.4
57.07043	17754.6
59.04955	10503.6
67.05461	30817.7
68.0577	2855.5
69.0339	5006.9
69.07024	106402.7
69.66176	2905.7
71.04945	13688.3
71.08587	14992.7
74.20338	2951.1
79.05439	12718.2
80.24637	3027.6
81.07007	136402.6
83.04922	4994.1
83.08573	52016.1
85.0649	20019.4
91.05417	14414.9
93.06993	40996.3
95.04901	4254.1
95.08553	143494.0
97.06488	11367.7
97.10115	30018.6
99.08051	34113.7
105.06992	39407.1
107.0487	3566.9
107.079	5518.3
107.08558	67622.7
109.06499	10343.8
109.10121	85843.3
109.10821	6363.9
111.08022	21503.0
111.11695	38596.3
113.03429	4658.8
113.09612	10148.9
117.06992	9641.8
119.08558	38581.6
121.06484	6124.3
121.10112	60378.3
123.08023	21439.0
123.11671	44468.2
125.09624	15139.6
127.11143	23146.3
129.06975	22812.7
131.0853	34972.9
133.1013	58569.4
135.08075	5645.3
135.11674	36878.1
137.09604	8477.3
137.1326	46574.1
139.07521	3727.3
139.11169	5420.0
141.06966	5892.4
141.12729	5174.2
143.08575	35896.4
143.10684	3737.7
145.10121	59463.6
147.08022	5486.3
147.11685	49157.2
149.09621	7605.5
149.1324	20161.0
151.11177	14505.6
151.14847	23862.7
153.1275	26651.8
155.08597	24578.0
155.14316	62310.7
157.10133	59690.5
159.08087	4645.5
159.11679	67014.9
161.09605	4235.5
161.13232	50060.9
163.1116	14804.5
163.14842	15572.5
165.09079	3866.0
165.12718	6442.1
167.08554	4964.2
169.1012	43177.9
169.15848	12102.1
171.11638	35130.2
173.09587	9058.2
173.13278	43324.3
175.11169	13053.4
175.14839	29768.4
177.12724	11725.4
177.16402	10743.1
181.10088	14425.6
183.11702	40771.1
185.1324	60468.6
187.11224	6037.3
187.14821	20620.1
189.12822	4792.2
189.16312	13053.3
191.10696	8029.2
195.11726	19266.4
196.12448	5193.2
197.13239	43292.3
199.1124	5135.6
199.14827	47761.2
201.12582	6806.7
201.16368	20372.6
203.14304	9277.0
203.17978	5529.1
205.15834	4478.1
207.11656	14630.4
209.13269	45649.2
211.14807	110666.6
213.12695	8397.9
213.16328	30136.9
215.14252	6746.6
215.17979	12524.9
217.15675	4715.4
218.83208	3468.0
221.13304	9087.8
222.13869	4252.8
223.14859	19973.2
225.12799	7413.3
225.16367	35650.2
227.14346	6600.0
227.17931	14075.2
229.15868	28963.1
229.19333	4581.2
231.17477	6010.1
235.14767	14337.2
236.15558	8413.2
237.1637	24790.6
239.17975	33816.7
241.15788	4001.4
241.19429	8440.6
243.13931	4631.8
243.17441	8914.0
245.15346	4963.9
249.16423	23211.0
250.17091	7421.2
251.17938	58441.8
252.18686	23949.4
253.1575	7878.4
253.19519	88330.7
255.17471	19070.0
255.21068	20172.5
257.19022	10725.0
261.16406	6108.6
263.1792	11863.8
265.15729	4677.6
265.19595	8895.1
267.17432	24381.3
267.20871	9132.7
269.19022	87607.5
269.22235	7204.6
270.19794	39142.1
271.20572	56043.0
275.18063	4068.8
277.19519	13814.5
279.21072	14853.0
281.19138	6341.2
281.22659	15280.7
283.16998	6460.2
285.18631	6654.7
285.22092	3954.3
291.20941	8266.1
293.22699	6403.6
293.28091	3873.1
295.20596	9936.8
295.24066	3702.1
296.21216	5688.7
297.22141	9149.0
299.23431	4137.4
305.22598	11425.5
307.2417	13524.2
309.22366	4423.5
311.23837	6618.6
319.24115	6245.9
323.23779	32538.0
325.25211	12808.0
337.21582	6228.1
337.25302	15988.7
339.26761	5189.2
351.26852	6642.3
363.30618	12444.3
365.32098	4386.3
381.3143	14847.1
389.27744	6729.4
389.32114	11413.8
407.33432	102959.8
425.25562	52314.1
425.30002	14387.7
425.34799	102474.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MV
PEPMASS=425.341431
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 30.0622; sirius atomic difference: 6C, 6H, -3O; buddy atomic difference: 6C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MV
SCANS=2620
ADDUCT=[M+H]+
EXACTMASS=424.334130664063
FORMULA=N/A
SPLASH=splash10-0aea-3940100000-d00ebad66aa727e6b5c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.87251	1247.5
51.49976	1338.6
55.05479	18704.2
57.03409	3487.0
57.07036	19769.1
59.04712	1288.6
59.0496	8893.7
67.05459	22247.8
67.83752	1282.7
69.03391	3241.9
69.07018	48249.7
71.04945	28401.8
71.08582	13261.2
73.06505	1590.1
79.05433	12305.2
81.07005	98344.3
83.04935	4126.9
83.08563	48125.5
85.0649	9042.1
85.10124	5237.7
87.0797	1902.7
91.05407	10025.2
93.06995	41042.3
95.04919	4749.5
95.08554	103952.5
97.06462	10910.5
97.10124	24600.9
99.04426	1981.6
99.0805	7292.4
105.06985	30929.9
105.07633	2641.6
107.04874	2627.6
107.08549	73501.5
109.06474	6915.5
109.10121	109597.1
111.08023	13304.2
111.11687	5947.7
113.0595	2505.5
113.09601	5521.3
113.35532	1466.1
117.06943	4379.0
119.08553	43389.8
121.06485	4527.9
121.10117	71700.9
123.08046	7599.4
123.11682	61734.3
125.09615	13407.4
125.13268	4071.0
127.11172	28725.4
129.06975	3229.8
131.08553	20962.7
133.1011	48632.0
135.08018	5886.2
135.10667	3327.6
135.11676	58929.6
137.09619	9821.1
137.13257	30845.8
139.11151	3701.6
141.12737	2507.8
143.08527	13573.3
145.06529	2056.0
145.10114	37216.1
147.08014	3958.9
147.1167	43967.6
149.09647	8826.5
149.13248	34433.8
151.07576	1825.2
151.11186	7552.7
151.14803	5857.7
153.116	2915.4
153.12733	24312.4
155.08551	10136.5
155.14265	3734.7
157.1011	15382.5
159.08035	10417.1
159.11667	42480.3
161.09601	8828.3
161.13226	39289.3
163.11172	6433.2
163.14807	23284.8
165.09099	2683.5
165.12752	4528.3
165.16373	3174.8
167.10631	2025.9
167.14259	1894.1
169.10065	8294.1
171.08023	4686.0
171.11661	21760.7
173.09581	12076.8
173.13255	35518.4
175.09674	3871.4
175.11182	7451.7
175.14806	36037.1
177.12729	3561.6
177.16382	29180.0
179.14447	3504.9
179.17981	8616.6
181.10066	4781.5
181.16121	2056.0
183.11693	14864.5
185.09641	2397.0
185.13217	16684.3
186.13991	10095.8
187.11165	6184.6
187.14813	46456.8
189.09091	2157.5
189.12708	4766.8
189.1637	20661.0
191.10568	2159.1
191.14294	5651.8
191.17912	16607.4
193.10153	2557.8
193.15837	8236.1
195.11713	8792.6
195.17459	12436.5
197.13249	15627.1
198.13866	1808.9
199.11156	9783.2
199.14839	16338.8
201.12749	25169.6
201.16388	27360.6
203.10573	1771.6
203.14366	3679.3
203.17941	17423.4
205.15904	3107.6
205.19521	2570.6
207.11658	3432.8
207.13573	2054.8
207.17403	1698.0
209.13239	7061.3
211.14868	16458.3
211.20514	2811.5
213.12871	9884.7
213.16371	29578.5
214.13385	1730.1
214.17113	3757.8
215.14499	10095.9
215.17958	33445.7
217.12234	2794.5
217.15897	2459.6
217.19476	12694.1
219.11703	1796.3
219.13802	1842.9
219.17389	3991.4
221.13258	3121.8
221.15222	1847.4
223.14816	6220.3
224.15569	2717.8
225.12779	2918.5
225.16371	7237.6
226.17136	3142.8
227.14346	7256.4
227.17867	12132.9
228.18707	1731.3
229.15881	3981.8
229.19519	46288.1
231.1745	4307.8
231.21072	35394.7
233.15337	2747.1
233.18977	3109.2
235.14803	2856.4
237.16364	5694.4
239.14316	4237.4
239.17924	9561.7
241.15878	5816.5
241.19569	9052.8
243.21025	6073.1
245.15347	3010.8
245.19006	4406.7
245.22722	2815.6
247.14793	1998.2
247.17053	2151.9
249.16272	3751.8
249.22105	1803.8
251.14316	2926.1
251.17934	9219.3
253.15848	5071.1
253.19524	30091.5
254.20184	4744.4
255.21091	21253.5
256.21796	2234.1
257.22571	5247.5
259.16949	2745.3
259.24243	4080.7
261.18552	2256.4
263.17935	2434.2
265.15921	4367.0
265.19366	3239.2
267.17438	22662.0
267.20905	6125.3
268.18198	41688.3
269.18964	11890.8
269.22174	3249.8
271.17346	2202.8
271.20526	21878.8
273.18967	1866.0
273.22089	3848.7
275.23489	2002.9
277.19415	2499.6
279.20804	2595.2
281.19022	1991.3
281.22614	3170.0
283.1705	3348.6
283.20584	3465.1
283.24161	3944.7
285.18427	10504.9
285.25754	6163.1
287.20078	24328.9
287.23361	2865.8
289.25528	2283.4
291.21237	3039.7
293.2258	2239.7
295.24017	2454.4
297.2211	4055.1
299.20255	1899.5
299.2374	6041.0
301.21854	2056.4
305.22586	2217.7
306.27902	5937.6
307.242	7890.7
309.22064	4076.5
311.19852	2083.9
311.23352	2716.0
313.25186	3266.6
315.23218	4093.7
319.20731	2527.3
319.24316	2304.3
323.23837	3071.7
325.2511	5823.5
327.23172	3850.5
329.24451	1908.1
337.21619	3149.5
337.25323	2427.1
341.24554	3134.7
351.26801	1951.1
365.2843	2467.3
379.29794	3033.1
382.32336	5647.5
383.33044	2479.3
389.3212	8835.5
395.33304	2035.2
407.29156	16888.5
407.33859	32640.7
425.19107	4486.0
425.30301	62873.4
425.34384	50859.3
425.38376	10651.6
447.34396	2422.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MW
PEPMASS=425.34162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 30.0624; sirius atomic difference: 6C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MW
SCANS=2621
ADDUCT=[M+H]+
EXACTMASS=424.334319509819
FORMULA=N/A
SPLASH=splash10-0aea-3941200000-655d0a3c16abc074f589
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.0441	2198.9
79.05444	16781.1
79.29664	1990.4
81.06532	5134.9
81.07008	102515.7
81.53174	1898.8
83.04933	4705.0
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85.02876	2233.9
85.06486	13630.4
85.10132	25606.7
86.52563	2276.0
91.05422	13062.7
93.06987	44184.0
95.04917	6342.3
95.08559	112798.3
97.06487	29432.7
97.10122	79082.0
99.08044	4920.2
105.0698	30517.0
107.08559	64901.2
107.87971	2067.5
109.06485	24239.4
109.10124	105160.5
110.10517	2173.5
111.08074	10251.2
111.11675	25226.4
113.0961	5319.5
113.72561	2126.1
117.06985	7167.4
119.08566	55639.0
121.06483	9668.3
121.09266	4465.6
121.10128	68517.7
121.14677	1905.9
123.08053	12716.5
123.11687	66512.1
125.05969	21272.4
125.09615	13604.0
125.13271	10570.3
127.07571	3155.3
127.1116	4473.9
129.0701	4800.0
131.08562	22063.1
133.06543	2625.2
133.10126	46869.6
135.08084	10910.1
135.11679	47979.7
137.0961	8705.3
137.13246	39964.3
139.11171	4022.0
139.14812	4816.5
141.12721	4010.3
142.07747	3169.8
143.08589	10986.8
145.06523	2298.7
145.10121	45074.2
147.08052	9773.4
147.11688	53637.5
149.09622	10479.2
149.13252	40169.2
151.11176	8156.4
151.14832	11441.0
153.12746	3912.0
155.08539	9473.8
155.14311	5840.5
157.10114	26250.7
159.08057	3479.0
159.11696	49662.4
161.09636	13886.5
161.13257	47038.6
163.11241	10442.8
163.14816	34967.4
165.12804	11232.9
165.16397	5802.8
169.10121	12182.4
169.15981	2340.0
171.08047	3041.4
171.11682	33587.8
173.09618	65360.9
173.13249	44328.9
175.11194	44234.5
175.14803	28434.0
177.12775	12233.3
177.16379	19043.0
179.17975	4308.4
181.10204	4774.4
183.1169	12983.1
185.09663	5560.2
185.13257	23086.7
187.11188	17495.9
187.14824	21457.5
189.12756	8318.3
189.16376	18192.5
191.10677	53538.1
191.14326	4862.2
191.17841	13325.3
193.1595	10151.8
195.11707	5159.1
195.17369	2859.3
197.13222	23709.5
199.1118	5925.1
199.1487	24782.4
201.12784	14122.3
201.16353	21576.6
203.14305	8570.1
203.17963	30202.2
205.15839	4279.1
205.19562	11422.1
207.1178	3236.8
207.17322	3983.2
209.13271	12778.3
211.14809	14135.8
213.12767	9483.1
213.1637	27415.7
215.14351	9342.0
215.17953	21216.7
217.15891	9654.0
217.19499	16880.9
219.13887	3715.7
219.17461	3565.7
219.21053	5067.5
221.13304	2994.4
223.14845	8413.1
225.12776	6289.8
225.16399	14734.8
227.14267	8023.3
227.17953	18864.9
229.15964	11172.5
229.19572	21654.7
231.13797	4604.1
231.17441	34561.8
231.21098	9262.4
233.15408	14666.9
233.18954	3625.2
235.14943	3722.4
237.16394	4516.3
239.1449	5411.8
239.1799	14454.3
241.15894	8302.2
241.19551	12796.6
243.17441	12673.0
243.21094	9221.3
245.18941	5302.6
245.22641	3730.7
247.20546	3386.5
249.16396	5899.2
251.17996	9520.3
253.15872	5766.8
253.19467	11667.2
255.17444	3735.9
255.21065	7523.0
257.19003	7035.5
257.22623	6765.6
263.18027	4471.4
265.19537	6896.0
266.20319	7570.6
266.28134	2718.1
267.17676	11273.9
267.21063	16753.3
269.19162	15792.8
269.22409	13557.6
271.20575	9781.6
271.24173	7102.4
277.19461	3400.9
279.20929	4639.2
281.19052	10159.9
281.22644	6056.9
283.2056	6131.6
283.24231	7650.0
285.18497	8817.8
285.22119	24044.3
285.25381	4789.2
287.20029	9774.6
287.23703	9638.7
291.21109	4411.8
295.20514	8373.4
295.24237	10840.3
297.22415	3167.5
297.25598	3432.0
299.20486	2410.1
299.23672	11891.7
299.26898	3001.4
301.21881	3197.7
301.25208	29541.5
301.28696	4315.1
305.22614	5179.4
309.22061	7047.9
309.25882	5971.0
311.2374	5116.5
311.27292	4057.7
312.28976	3506.6
313.21762	3152.4
313.25232	16068.4
313.28647	4435.6
319.24432	3173.2
323.23734	11698.0
323.27133	4288.7
325.25217	6199.8
325.28842	3896.5
327.23526	3837.9
327.26782	8931.9
327.30225	3913.2
329.2832	3072.7
337.25339	4925.4
337.28918	7421.7
341.28351	7365.7
343.2998	20373.4
349.28998	3243.6
351.3053	6698.0
353.32166	3295.4
355.26144	3350.1
355.29913	17200.1
365.28238	3658.9
365.32193	4659.3
367.29865	5010.6
369.31619	18162.0
383.33179	7568.3
384.33469	2816.6
389.32077	9120.3
395.33502	2645.3
407.32925	162686.0
425.29565	46216.6
425.34082	196862.8
425.38507	50845.5
447.34845	7964.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MX
PEPMASS=425.377472
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 30.0983; sirius atomic difference: 7C, 10H, -4O; buddy atomic difference: 7C, 10H, -4O); spectral match to CCMSLIB00010124359, Dipterocarpol CollisionEnergy:205060 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MX
SCANS=2622
ADDUCT=[M+H]+
EXACTMASS=424.370171923828
FORMULA=N/A
SPLASH=splash10-053r-4930000000-5f9351eb9af62ccccc04
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05474	48070.6
57.03142	1726.2
57.03398	11242.3
57.07037	99736.4
67.05455	33126.9
69.07022	142972.6
71.04948	18477.8
71.08584	47723.2
75.04433	59714.3
76.05684	2032.4
79.05447	14755.2
79.94048	1824.8
81.07005	133883.7
83.04911	5546.3
83.08566	183209.5
84.1312	2002.6
85.06479	8492.1
85.10124	38231.1
87.20411	2293.9
91.05408	12896.9
93.06429	3544.8
93.06992	56968.0
95.08553	196532.0
97.06477	14553.4
97.10111	53769.3
99.04383	4650.5
99.0804	16200.4
99.11651	2576.2
105.06985	46647.5
107.04897	5176.4
107.07811	3918.0
107.08554	107242.4
109.06454	9196.8
109.1012	165316.5
111.08015	9852.7
111.11673	22282.7
112.99979	147337.8
113.09595	5192.2
117.06962	9302.7
119.08555	75114.8
121.06476	16930.0
121.10112	117153.8
123.08061	10081.5
123.11676	79756.7
125.05964	2712.3
125.09573	7333.5
125.13197	8921.5
126.70928	2183.1
127.11178	30905.1
129.06926	5034.2
131.08546	26082.3
133.06429	3529.3
133.10112	112469.2
135.08008	9664.8
135.11676	94127.4
137.09547	8644.5
137.13245	58753.4
139.07466	2565.4
139.11116	3745.6
139.14775	4100.7
139.9498	2135.4
143.0854	21549.2
145.10112	61696.0
145.11267	3297.2
146.1071	2441.0
146.8466	2142.5
147.07983	7789.9
147.11668	86165.2
149.09561	7502.9
149.13249	86642.9
151.07405	2182.1
151.11179	30764.2
151.14833	11044.7
153.12695	4677.0
155.08546	9863.1
155.1423	2832.7
157.10118	32906.5
159.08058	5035.1
159.10449	3433.2
159.11687	59115.0
161.09604	16447.4
161.13255	67550.0
163.11162	22831.2
163.14828	50251.9
165.091	11164.9
165.12666	6157.2
165.16341	3247.0
169.02582	5879.2
169.10155	12481.2
171.08015	5537.1
171.10521	2270.7
171.1167	22635.9
173.09586	16749.1
173.11882	2918.5
173.13249	39077.3
175.11195	17508.2
175.14813	53261.3
177.09093	2802.4
177.12723	11167.2
177.16367	25612.8
179.10625	9187.7
179.17981	5090.9
181.10077	6910.6
183.11652	21026.9
185.09555	3382.9
185.13229	29053.6
187.11218	9965.0
187.14824	34324.1
189.09067	3842.6
189.12776	11996.2
189.1636	56113.3
191.10605	6595.3
191.14268	4866.4
191.17932	97741.8
193.10037	2877.8
193.15805	4259.7
193.19373	2288.5
195.11687	10606.9
195.17419	2852.6
197.13242	17864.2
199.11143	5598.1
199.14784	18243.9
201.12682	12757.6
201.16371	33329.3
203.10667	2365.2
203.1427	9507.8
203.17932	50451.6
205.15884	5569.4
205.19502	20627.2
207.11763	3775.4
207.17419	3302.9
209.13171	9532.7
211.14799	17806.1
213.12715	6133.5
213.16397	22291.2
215.14253	7194.5
215.1795	27811.6
217.12227	3898.1
217.15875	7143.7
217.19498	54835.4
219.17401	5310.2
219.2103	8184.1
221.13199	4647.0
221.1888	2784.2
223.14784	8566.9
225.12735	4707.1
225.16461	10712.6
227.14197	6105.6
227.17857	9271.9
229.12177	3655.0
229.15898	13395.5
229.19426	16699.4
231.13762	2914.6
231.17589	10201.6
231.21069	11339.2
233.15372	3998.2
233.18982	8302.8
235.14774	5716.1
237.16339	8725.1
239.14325	4610.1
239.17958	13030.5
241.15839	3853.7
241.19452	11586.8
243.13786	4588.5
243.17363	8048.1
243.21109	12117.3
245.15324	3666.1
245.18953	4303.1
245.22559	5167.1
247.16971	7535.8
247.20471	3134.1
249.16364	10793.2
251.17964	15002.4
253.15761	6481.0
253.19437	8339.4
255.17328	5836.2
255.20981	5336.6
257.15225	4750.1
257.18961	5743.3
257.22574	14642.5
259.20493	2703.8
261.18326	2491.4
263.18024	2643.4
265.19501	4343.2
267.17352	16747.0
267.21017	5707.4
268.18246	3235.4
269.18918	24295.7
269.22369	4054.2
271.1691	32411.5
271.19901	3964.2
271.24188	5170.5
273.18433	3622.2
273.21906	2797.9
273.25626	2902.5
275.23599	3786.1
277.19461	4575.1
281.15347	4414.6
281.18756	2131.3
281.22537	6360.6
283.16815	6109.9
285.18533	14602.1
285.21643	3362.4
285.25671	5552.1
287.20193	11315.9
291.20917	5174.4
295.2074	2735.1
295.24026	5810.2
297.22076	8269.2
297.25629	7117.5
299.16245	4260.7
299.2037	3068.3
299.23648	3618.7
299.26791	3051.8
301.18082	3271.2
301.25262	3025.9
305.22592	4811.1
309.22034	6465.6
311.27023	3274.9
313.2146	4045.8
313.25125	3550.3
315.23163	3440.6
323.23599	7702.6
323.26993	2814.7
327.22934	3436.8
339.3042	3748.6
341.24695	5812.8
355.30173	2553.9
361.28503	2712.9
363.30734	4267.3
365.32138	3131.8
379.29892	3405.1
381.31418	5139.7
383.33334	3987.2
389.32211	13469.8
397.34494	2590.8
407.29129	7879.0
407.33151	46661.4
407.36313	3976.2
425.34009	168821.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003MY
PEPMASS=425.377814
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 30.0986; sirius atomic difference: 7C, 10H, -4O; buddy atomic difference: 7C, 10H, -4O); spectral match to CCMSLIB00010124359, Dipterocarpol CollisionEnergy:205060 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003MY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MY
SCANS=2623
ADDUCT=[M+H]+
EXACTMASS=424.370514306988
FORMULA=N/A
SPLASH=splash10-05ai-3940100000-f3dd939522215691fb66
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.40205	1218.9
55.05471	17222.4
57.03407	3123.4
57.07036	18696.6
59.04961	7063.6
65.64397	1373.4
67.05461	19011.9
69.03372	2181.1
69.07018	42579.3
71.04581	2981.4
71.04942	40055.3
71.08582	15343.6
73.09204	1498.8
79.05436	9641.7
81.07004	98920.2
83.04923	6123.2
83.08566	39519.8
85.06487	5579.7
85.10135	4414.8
91.05424	11118.1
93.06994	42753.0
94.0975	1434.4
95.04909	3169.7
95.08553	103717.8
97.06488	10906.8
97.1012	22148.6
99.04389	1848.9
99.08035	10952.3
105.06986	29828.3
106.80859	1613.1
107.04895	2015.2
107.08552	76248.2
109.02903	1491.5
109.06458	7761.2
109.1012	131583.8
111.08057	12544.9
111.11672	6801.4
113.09594	4734.1
117.06992	3242.8
119.08553	42385.6
120.3359	1522.6
121.06458	3995.0
121.10118	80133.8
123.08031	6279.3
123.10766	3233.6
123.11678	64988.0
125.096	11831.3
125.13219	2486.2
127.11168	39097.5
129.06976	2624.1
131.08537	23962.0
133.06442	2092.7
133.1011	57067.3
135.08044	5794.8
135.11678	71864.7
137.09639	10354.8
137.13255	33320.8
139.07491	2047.0
139.11176	5730.5
141.12743	5492.7
143.08543	10551.0
145.06473	2186.6
145.10114	41819.1
147.08063	3858.9
147.11685	46390.6
149.09612	7374.3
149.12061	2350.1
149.13251	45399.3
151.11212	10117.8
151.14813	5750.2
153.12746	23733.9
155.08537	5768.0
155.14238	2918.4
157.10123	15990.8
159.08052	7537.0
159.11694	42448.3
161.09607	9701.1
161.1324	38473.1
163.11176	6972.9
163.14798	24865.6
165.12727	3140.6
165.16377	3734.5
167.14217	2192.5
169.10094	7383.4
171.08044	2368.5
171.11667	14613.3
172.08752	1858.8
173.09589	9711.1
173.13243	36965.7
175.0976	2465.9
175.1118	6341.2
175.14818	40979.6
177.12776	4557.4
177.16373	36216.8
179.14235	2130.2
179.17931	7620.5
181.10179	2909.3
183.11671	12117.6
185.09642	2970.8
185.13261	16743.5
186.14035	11067.0
187.11137	5714.1
187.14812	48673.1
189.09036	2259.6
189.12708	6306.0
189.16377	31064.5
191.10744	3340.7
191.14326	7909.2
191.17902	19645.8
193.15897	10280.2
195.11662	6862.9
195.17415	16913.3
197.1326	13240.6
199.1122	7091.2
199.14799	16735.7
201.12723	25944.8
201.16385	25913.8
203.14322	4945.5
203.17972	18208.0
205.15906	3830.8
205.19547	3606.2
209.13255	8069.4
211.14821	12552.4
211.20541	3379.8
213.12793	8151.7
213.16377	35685.5
214.17134	4719.8
215.14336	5911.8
215.17958	49929.0
217.16043	3803.6
217.19505	15793.1
219.13901	2327.1
219.17439	6195.1
219.20879	1788.0
221.13312	3206.4
223.1481	4839.0
225.12843	3299.1
225.16365	5468.0
227.14316	6791.4
227.17928	12578.3
229.15891	4064.4
229.19514	67679.4
231.17393	4838.6
231.21075	54751.6
233.15408	2034.4
233.19037	5909.6
237.16435	4040.7
239.14281	2393.1
239.17859	7683.2
241.15794	3828.0
241.19539	8364.5
243.1736	2682.0
243.211	4509.8
245.19025	3837.2
249.16376	5187.8
249.18616	2612.4
251.17868	4534.0
253.15787	3539.4
253.19511	23541.7
254.20303	2743.4
255.17758	2459.8
255.21129	12423.7
256.21738	2236.3
257.18948	3112.5
257.22672	10087.9
259.16745	2201.8
259.20602	3004.1
259.24216	5371.2
263.17969	2260.1
265.15933	3084.2
265.19385	3503.0
266.25638	1969.3
267.1745	13599.9
267.21036	4122.3
268.18246	24868.1
269.18982	9889.8
269.22214	3145.0
271.20547	17715.9
271.23682	2598.1
273.22031	2148.6
274.81723	1948.8
275.23697	2430.0
281.19012	2873.6
281.2262	3924.4
283.20712	2927.5
283.24213	4552.2
285.18469	7260.6
285.2226	3706.4
285.25601	9147.0
287.20135	12358.3
287.23187	2708.0
291.21207	3529.8
295.20679	2610.3
295.24026	2079.1
297.22177	3687.7
299.20041	1976.6
299.23737	5159.2
301.2529	2849.6
305.22659	3248.3
306.28085	8344.6
307.24234	4305.1
309.22168	4300.3
313.21799	1945.9
315.23251	3909.6
323.23764	3639.6
325.21814	2719.2
325.25424	3622.9
327.23187	4917.8
327.26837	2701.4
333.25629	2315.8
337.25314	2722.5
341.24564	2911.9
355.26263	2426.6
365.28226	2492.6
367.30148	2384.7
377.28305	1941.6
382.32416	9224.6
383.33127	3410.8
389.32101	6762.0
400.36057	2348.0
407.29227	20490.6
407.33951	25284.6
408.29422	1876.8
425.19623	3653.5
425.30038	34438.9
425.34131	52481.4
425.38126	32508.8
447.34814	4056.3
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003MZ
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ADDUCT=[M+H]+
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2000.77332	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003N0
PEPMASS=427.320295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 32.0411; sirius atomic difference: -1C, 4H, 4N, -1O; buddy atomic difference: 5C, 4H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003N0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003N0
SCANS=2625
ADDUCT=[M+H]+
EXACTMASS=426.312995412207
FORMULA=N/A
SPLASH=splash10-0a59-2910000000-8ff2522fa7408414f539
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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148.08521	2996.7
148.12019	6015.4
149.05989	5630.9
149.09605	116156.5
149.13242	68130.0
150.09946	5400.2
151.07553	12073.7
151.11168	40449.9
153.05519	3409.4
153.09105	17582.9
153.12762	6394.9
155.07188	4363.8
155.08568	28294.7
155.10638	12599.8
156.09363	8562.7
157.06558	3400.3
157.10118	114126.7
158.10728	3584.6
159.08043	15619.1
159.11673	158702.3
160.12082	7233.6
161.06032	3242.8
161.09607	41870.5
161.13246	70496.5
162.10179	2965.4
162.13599	3191.6
163.07556	6728.3
163.11182	44578.0
163.1479	25571.0
164.11601	2930.4
165.05424	3544.0
165.091	17252.6
165.12749	28191.6
167.07133	5068.4
167.0854	6874.9
167.10703	9714.7
168.09335	5600.4
169.08667	3162.9
169.10089	49780.0
170.10873	6909.9
171.0804	9111.9
171.11676	97395.6
172.12189	5885.8
173.09625	22946.8
173.13243	139815.4
174.10045	2854.7
174.13651	3126.5
175.07588	3155.5
175.1118	37054.0
175.14807	56301.0
175.1624	3867.9
176.11629	2957.1
177.09149	8700.2
177.12759	42088.6
177.16315	21871.0
179.08585	3325.4
179.10695	10849.0
179.14319	14428.7
181.08656	4425.1
181.10132	14602.4
181.12187	4987.9
182.10936	6305.9
182.12549	2425.4
183.10172	3767.9
183.11667	52537.3
184.12465	3326.8
185.0968	13254.4
185.13243	72619.0
186.13628	6948.3
187.07536	3869.4
187.11189	18433.4
187.14804	55554.1
188.11638	2580.3
189.09122	8026.5
189.12744	31194.2
189.16353	21261.9
190.16751	3186.5
191.10681	7823.4
191.14278	41916.0
193.0856	8093.9
193.10179	5986.0
193.1219	23424.3
193.15927	9131.3
194.10954	3737.4
195.10068	3312.1
195.11714	31168.3
195.13788	9476.3
196.12402	5626.6
197.09653	3250.0
197.13252	65963.2
197.15027	4357.0
198.13712	4202.0
199.07628	2941.9
199.11192	12457.7
199.14822	69158.1
200.11623	2663.9
200.15338	4006.8
201.09135	3074.7
201.127	21762.5
201.16364	38145.8
202.13283	4739.3
203.10579	3116.0
203.14313	25564.9
203.17935	7982.2
205.12242	10068.1
205.15845	14466.2
207.10019	3189.1
207.1172	12341.3
207.13852	7426.1
208.12352	4835.4
209.09604	3538.7
209.13275	34985.4
209.15385	32510.6
210.13838	4124.3
211.11349	5101.9
211.1481	43613.9
212.11803	3052.0
213.1283	17176.2
213.16364	43364.0
215.10654	3397.0
215.14308	26940.0
215.17836	15009.4
217.12292	5845.6
217.15901	24305.4
217.19576	3905.1
219.11821	5190.4
219.13834	9649.3
219.17345	4873.9
220.10449	2907.0
221.13295	12753.7
221.15434	9837.1
223.14832	27881.9
223.16792	4400.6
225.12775	8302.1
225.16393	26453.9
227.14566	17610.7
227.1823	14345.5
229.12312	4591.2
229.15987	15292.5
229.19539	5853.4
231.10106	3766.0
231.13853	6386.5
231.17381	12828.9
233.13263	5108.7
233.15448	9007.6
233.19043	4315.9
235.14883	12268.8
235.1696	4492.5
236.15718	3740.9
237.16527	11554.8
239.14288	6164.1
239.17944	25906.2
241.15938	10566.9
241.1946	19072.2
243.17442	12871.5
243.21118	6840.4
245.15381	4995.6
245.18929	5329.2
247.14828	4770.4
247.17039	5609.6
249.16454	12871.5
251.1452	3448.0
251.1797	17985.0
253.15825	5948.8
253.19415	13889.0
255.17477	7123.8
255.21204	7326.2
255.25122	3769.3
257.15573	2634.8
257.18906	13506.2
259.16888	6350.6
259.20526	9189.3
260.17447	3030.5
261.16315	3384.2
261.18698	4045.8
263.17963	9478.1
264.18405	3451.9
265.19501	17812.1
267.17487	6744.5
267.21121	10707.1
269.16339	3454.6
269.19003	18547.3
269.22595	3416.6
271.16867	4623.1
271.20633	10067.8
273.186	5886.7
275.20206	3906.6
277.19547	10516.7
279.21082	3999.5
281.19037	8218.0
281.22632	11830.0
283.17322	4264.2
283.20618	15823.7
285.18604	6062.7
285.22021	5282.9
287.20178	9366.8
291.21109	5932.5
295.20508	2932.3
297.19003	2906.4
297.22244	7066.7
299.20093	5630.2
299.23499	5052.2
301.18121	3354.7
301.21613	7263.3
303.21106	3675.4
305.22635	8760.8
307.20633	3376.1
309.22003	5796.5
311.23624	4986.2
315.23291	2862.3
317.22485	3599.0
323.19852	3784.6
323.23636	7992.2
323.27304	3197.6
325.21689	2825.2
327.23148	4688.9
327.2695	3595.7
333.25824	6379.3
335.23758	4103.9
341.24731	4121.9
342.25134	4167.3
349.2514	3067.4
351.26965	11680.2
360.22385	3742.3
369.27875	6595.1
373.28491	4764.2
383.29727	4082.9
389.2291	4814.3
391.30151	27109.3
395.18356	9559.1
409.31339	46101.4
427.20486	19960.3
427.25397	22352.3
427.3309	34280.2
447.34842	10425.1
448.34781	4329.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003N1
PEPMASS=427.320754
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 32.0416; sirius atomic difference: 5C, 4H, -2O; buddy atomic difference: 5C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003N1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003N1
SCANS=2626
ADDUCT=[M+H]+
EXACTMASS=426.313454337623
FORMULA=N/A
SPLASH=splash10-05ai-2941000000-bd0650525417e3e9003e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05444	31228.8
81.03378	9538.2
81.07004	150348.5
83.04932	16427.3
83.08567	161987.9
85.02831	3910.1
85.06496	32686.4
85.10117	6792.0
87.04403	3289.0
91.05426	36404.8
93.06995	84939.4
95.04916	54362.5
95.08553	149069.7
96.08893	3345.3
97.06494	33025.5
97.10123	49260.8
99.04392	13964.1
99.08046	24679.2
100.1121	6405.9
101.05965	4088.6
105.06286	3239.8
105.06997	78738.8
107.04914	21945.0
107.08555	127614.8
109.06488	39057.1
109.10123	133342.1
109.28013	2285.5
111.04398	4020.4
111.08049	33433.5
111.11684	21583.5
113.05997	8752.3
113.09613	13279.1
115.05447	3167.9
115.076	2741.7
117.06975	19852.1
119.04927	4783.4
119.08554	93353.0
121.06488	29916.6
121.10117	114061.7
123.04404	5414.8
123.08047	27048.6
123.11684	126639.3
124.12014	2918.7
125.05985	9419.6
125.09615	23371.7
125.13275	7049.2
127.03935	3880.6
127.07481	4830.3
127.11187	11132.9
128.06241	3974.9
129.06993	15974.1
129.09106	2697.8
131.08559	50535.0
133.06479	13399.7
133.10124	98050.3
134.10464	3020.1
135.08044	33728.2
135.11678	71935.8
137.05989	10386.0
137.0961	24349.3
137.13237	28609.0
139.07513	9472.5
139.08548	3010.4
139.11157	12265.0
141.07039	5777.9
141.09062	4769.9
141.12766	9139.2
143.08559	45300.6
145.06525	6489.5
145.10126	92629.4
145.11281	5231.8
147.08051	25536.9
147.11682	79326.1
149.05952	4131.1
149.09631	31098.6
149.13258	50008.5
150.10083	2455.5
151.07513	12950.4
151.11209	15687.2
151.14822	11223.9
153.05458	5765.8
153.0914	8833.0
153.1277	8417.9
155.08554	25930.6
155.10579	2725.1
156.09166	3573.8
157.06532	4737.1
157.10126	69066.0
159.08054	21567.0
159.11694	85383.5
161.0961	37587.6
161.10809	3797.0
161.13257	65646.7
163.07533	11277.7
163.11198	25505.8
163.14813	35529.7
165.09129	5761.0
165.12759	11479.8
167.07176	2576.6
167.08556	6482.4
167.10719	4403.6
168.09343	2754.0
168.13951	3103.9
169.10138	33844.6
171.08015	6551.8
171.11676	55122.9
172.10794	2789.6
173.09634	42525.9
173.13245	60240.9
175.07553	3824.6
175.11182	39176.2
175.14799	36504.5
177.09108	7902.9
177.12773	16741.7
177.16339	17974.6
179.06985	2414.1
179.086	3383.4
179.10657	9174.2
179.14349	6757.9
181.1008	16628.3
181.15907	2440.6
182.10924	3152.3
183.08089	2925.0
183.11687	42350.7
185.09692	12554.7
185.13252	46605.5
187.07498	3588.7
187.11198	28127.1
187.14828	38615.3
189.09145	8815.7
189.1273	24328.2
189.16406	28160.6
191.10658	13193.5
191.12404	2894.1
191.14227	13016.1
191.17935	9912.7
193.08582	2974.2
193.10196	8362.5
193.15918	4025.0
195.10078	4558.7
195.11696	30904.5
195.13663	5869.3
197.09624	5605.4
197.13242	42769.5
199.11212	20881.1
199.14813	46622.8
201.09113	3752.4
201.12733	25487.2
201.16399	32321.2
203.10675	7269.7
203.14355	13186.2
203.17981	19444.3
205.1226	10394.7
205.15891	7547.3
205.19504	8550.3
207.11725	13715.9
207.13791	6251.3
209.09839	3456.6
209.13287	29059.2
209.15131	4228.1
211.11266	14555.8
211.14835	35995.1
213.12816	23622.0
213.16382	34866.5
215.10677	5707.1
215.14404	21838.8
215.17914	24665.7
217.12294	7646.7
217.15884	14131.0
217.19487	11461.6
219.11903	4339.1
219.13835	8518.4
219.17564	4171.4
221.13354	16856.9
221.15271	4732.8
221.18939	3442.4
223.11305	3400.3
223.14854	25941.7
223.16861	3810.1
225.12845	19024.6
225.16374	24986.8
227.14346	24163.3
227.17935	23282.4
229.12262	8717.7
229.15923	16075.4
229.19472	13845.2
231.13814	8349.5
231.17438	18319.5
231.21107	9429.9
233.13393	4914.1
233.15448	5098.1
233.19075	4872.0
235.14977	12639.5
236.15536	3618.4
237.12767	6049.7
237.16367	20705.3
238.17233	3033.3
239.1429	11489.9
239.17931	20326.6
241.12251	5529.0
241.15881	18206.6
241.19511	14034.6
243.13817	8316.6
243.17409	10310.9
243.21037	7984.2
245.15425	8756.3
245.19	9179.6
245.22783	3000.3
247.14841	10366.9
247.17084	4440.2
249.16425	15814.0
251.14366	6930.3
251.17937	30216.1
253.15962	11680.3
253.19524	17336.9
255.13902	6636.6
255.17357	13791.8
255.21173	13720.6
257.15414	6272.0
257.18988	10259.8
257.22778	5445.7
259.1326	5534.5
259.16965	5699.4
259.20544	5322.7
261.16385	3804.2
263.1427	3257.5
263.17947	9772.6
265.16006	15770.5
265.19345	13111.0
267.14548	3424.4
267.17462	26609.4
267.20847	13537.9
268.17957	3248.0
269.1539	6862.4
269.18991	31267.8
269.22604	6629.9
271.17068	7887.2
271.20551	11799.2
271.24039	3445.8
273.18521	6846.1
273.22067	5361.2
277.16122	3740.8
277.19464	7176.3
279.17517	7640.1
279.21091	11380.2
281.15396	7847.4
281.19046	8588.9
281.22607	5937.1
283.16913	10024.3
283.20541	10594.9
283.24081	6214.0
285.18509	47405.5
285.22073	6527.5
286.19345	3556.2
286.24646	4167.5
287.16891	3470.0
287.20056	20427.5
289.19196	4183.7
291.2106	6979.9
293.19003	6346.0
293.22635	8784.6
295.17456	3648.1
295.20633	12049.7
295.24017	4699.8
297.15134	3265.3
297.18723	4310.8
297.22107	14589.1
299.16425	8067.0
299.23615	7493.6
301.17987	5381.6
301.21426	4394.9
301.25333	3085.7
303.20953	5278.2
305.22552	4666.4
307.2063	12303.8
307.23953	4066.0
309.22134	12139.2
309.25583	3359.3
311.1998	6463.4
311.23663	10964.9
313.21643	6693.0
315.23206	3495.4
321.22165	19582.2
321.25626	4484.9
323.23746	4917.1
325.216	15530.5
325.25314	5628.0
327.2327	9793.5
329.21155	2891.0
333.2583	4395.6
335.23721	5525.8
337.27182	9738.4
339.23193	26505.8
339.26718	3964.6
341.24805	3442.4
343.18597	6413.2
343.22568	4459.0
349.25095	3621.1
351.26807	9203.0
353.24759	7878.7
355.28323	12267.5
357.24167	5308.0
363.26654	5461.6
367.26392	5914.0
369.27786	4875.3
373.24979	3901.8
373.29086	9604.2
381.27805	6835.8
381.31995	5348.5
391.26227	10242.6
391.30298	49608.6
409.31354	118782.3
427.29062	51218.6
427.33853	113464.0
447.34601	7605.6
448.35025	3306.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003N2
PEPMASS=429.263471
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 33.9843; sirius atomic difference: 3C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003N2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003N2
SCANS=2627
ADDUCT=[M+H]+
EXACTMASS=428.256170842144
FORMULA=N/A
SPLASH=splash10-01b9-0982100000-00f7f88700044ae85398
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.02318	2405.7
101.05964	1921.3
105.06667	2358.2
105.06983	16941.8
106.48279	1376.0
107.04903	1694.5
107.08544	20584.3
109.06469	4650.2
109.1011	24166.4
110.1044	1928.6
111.04388	1742.7
111.08038	2430.4
111.11678	4410.8
111.90113	1405.4
113.02331	8512.1
113.05957	6591.6
115.03891	5764.4
115.0754	1751.9
117.06971	3372.4
119.08549	16565.6
121.06477	2452.5
121.10111	27181.4
123.04137	2657.1
123.08031	8661.9
123.11671	59277.7
125.02325	26672.8
125.05975	5110.4
125.09559	1793.4
125.13286	1976.9
129.0697	2593.8
131.0854	15759.1
133.10109	34701.1
135.11668	38011.8
137.09601	2711.7
137.13234	22908.0
141.01808	13236.7
141.06964	2347.5
143.03381	6388.5
143.08545	10617.5
145.10109	42388.2
146.10454	2971.9
147.08018	1538.6
147.11671	42943.3
149.09613	5574.5
149.13251	25315.1
151.11192	3214.9
151.14847	3414.6
153.0537	1755.6
155.08559	3185.5
157.10117	32587.2
159.11676	34537.8
161.09637	2883.3
161.13245	25104.8
162.136	2109.3
163.07492	1611.1
163.11168	4812.5
163.14803	14863.0
165.09084	2809.9
165.12759	4091.9
167.07034	2820.4
167.14296	5546.9
168.18845	1457.4
169.08592	3073.8
169.10112	10138.0
171.11674	50860.2
172.12021	2978.9
173.09622	2595.5
173.13237	31167.5
173.73753	1491.3
174.13567	1875.7
175.11166	5761.2
175.14806	21726.5
177.09094	2247.4
177.12735	2916.3
177.16356	9861.9
179.14316	1961.2
179.58812	1369.9
181.04964	1454.3
181.10141	4239.9
183.1167	7233.7
185.09569	3269.9
185.13237	29740.2
186.13617	1756.4
187.11154	4154.8
187.14795	22321.4
188.15126	2374.5
189.12767	4640.8
189.16347	13335.3
191.14246	1575.9
191.17926	5040.0
195.11656	3305.4
197.07893	2329.1
197.09554	1876.4
197.13257	10652.3
199.11113	2015.3
199.1479	38255.6
200.15141	2398.4
201.12703	4938.5
201.16368	18456.7
203.1794	3559.6
207.09953	1470.2
209.07924	1944.3
209.13214	2293.8
211.14812	10630.4
213.16365	63238.9
214.16701	3460.5
215.14281	4469.3
215.1792	15472.4
217.08517	1967.9
217.15929	2313.7
217.19518	2144.5
223.0943	2612.6
223.1479	2424.5
225.07368	2287.9
225.11296	1847.8
225.12738	2675.7
225.1635	17235.4
226.17128	1920.5
227.10648	2412.6
227.17935	31605.2
228.18294	3316.9
229.15884	6828.8
229.19505	9271.9
230.19753	1903.5
231.10161	3470.9
231.13838	1881.8
231.17398	4073.4
231.21097	1761.4
235.1481	2307.7
237.1637	3145.9
239.10617	2404.2
239.14267	1549.7
239.17923	6867.0
241.12215	3777.5
241.19501	14544.0
243.10123	4598.7
243.13705	1979.1
243.17441	8750.5
243.21048	3039.6
245.11688	2350.9
245.18855	2108.9
247.13316	1709.0
247.14813	1745.6
249.12657	2794.4
249.16391	4430.5
251.17923	2450.6
253.04167	1667.5
253.12122	2068.2
253.19472	3136.0
255.21045	7161.5
257.11722	2060.9
257.1897	3574.2
257.22659	4893.1
259.13275	2733.7
261.11224	3308.8
261.16348	3105.8
263.1272	1932.1
265.19412	3070.0
267.21063	25671.8
268.21518	2323.6
269.11713	4327.6
269.22623	282399.0
270.22958	26547.4
271.13245	2753.6
271.20657	1989.0
271.24182	51036.5
272.24545	3155.2
275.12811	2631.8
277.19513	1942.6
281.15375	2374.5
281.19028	1747.2
281.22623	12753.8
282.22968	2229.4
283.24158	6084.6
285.22116	12638.9
286.22849	2328.0
287.12726	3364.4
287.17944	1966.1
287.2366	27660.8
289.14386	3353.7
291.12296	1824.8
292.21756	3566.7
293.22537	2472.2
295.13217	4150.7
297.22049	3070.6
299.12857	2009.0
299.23672	45622.5
300.24072	4319.2
301.25235	3440.8
305.22644	6143.9
309.14761	2576.3
309.18521	2771.8
310.22894	3586.3
313.14395	2542.1
314.85666	1832.2
319.24316	3515.2
323.16312	2939.8
323.20071	2647.5
323.23721	9867.4
327.15826	2235.1
328.23944	7125.7
329.17493	2295.3
337.17941	3527.3
337.25226	6390.6
341.17462	2777.8
341.24722	27654.4
342.25082	2586.5
347.23605	7543.1
349.25238	1957.9
351.19516	4354.6
355.19162	3595.0
355.26291	2521.1
357.20447	1862.1
363.23206	3098.9
365.24731	24034.8
367.2637	4076.1
369.20673	2172.9
375.2319	5789.0
381.24261	6545.4
382.24524	1815.4
383.25803	17318.8
384.26022	2188.3
385.09274	1803.3
385.23846	2123.5
393.24231	27822.4
394.24503	2567.2
399.25256	3311.7
401.27341	1818.4
411.25284	66498.3
412.25632	7053.0
429.26331	73352.1
430.26645	10217.7
448.31097	1645.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003N3
PEPMASS=429.298063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 34.0189; sirius atomic difference: 4C, 2H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003N3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003N3
SCANS=2628
ADDUCT=[M+H]+
EXACTMASS=428.290762575615
FORMULA=N/A
SPLASH=splash10-0udi-1790000000-d49678d7a3f3f6afec04
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.80624	1675.4
55.0546	1804.6
61.22852	1832.3
67.05443	8627.5
67.67841	1754.7
69.03359	9148.1
71.04919	2235.3
79.23997	2001.2
81.06978	16120.0
83.04919	4243.3
83.08548	3159.3
84.30363	2222.3
85.06483	13762.6
91.62415	1817.2
93.06989	11732.1
95.04914	4656.4
95.08546	12396.0
97.06483	8604.3
99.34341	2042.0
105.06982	9310.9
106.57479	1945.5
107.08564	13023.3
109.06473	31319.5
109.10111	8172.0
111.04384	15182.2
111.08032	3506.7
113.05972	16743.8
119.08564	8663.0
121.10125	12380.8
123.08055	4295.2
129.05434	28461.3
131.08543	10497.5
133.10124	11515.7
135.11659	17861.8
137.09613	2795.6
139.07558	1928.4
141.09084	10235.0
143.08575	14731.4
145.10098	16943.9
147.11681	17430.0
149.13264	7987.8
155.08559	2504.8
157.1015	13072.2
159.11687	22290.9
161.09564	2293.7
161.13266	26715.7
165.09134	4791.9
165.12672	2797.0
169.10138	3698.1
171.11693	16857.7
173.13242	15480.5
175.11276	2799.1
175.14835	3512.2
177.09105	8080.4
177.12756	3257.7
183.11658	7931.4
185.13258	8577.2
187.14819	5122.7
189.12794	2699.1
195.10104	4146.7
197.13242	14338.4
199.14818	8320.3
201.16379	4612.2
203.18083	2148.4
207.13878	2552.6
209.13277	7869.8
211.14803	12879.9
213.16353	15692.4
215.17932	24855.9
217.15707	3154.4
223.14809	3759.2
225.16306	3930.3
227.17903	8043.8
229.19499	8160.7
231.17383	2688.3
233.15088	2099.8
237.16206	3074.9
249.16394	4340.8
251.17917	23773.4
253.1947	203299.7
265.19357	2538.6
269.18988	26584.0
271.20508	95577.4
281.22571	13387.0
283.24075	4838.7
285.18338	2477.3
287.20111	3275.3
291.21051	2818.5
295.05896	3137.5
299.23703	9812.4
305.22635	5154.3
323.23596	10200.1
327.23096	2641.6
375.26776	2919.5
385.09174	3373.3
393.27908	27934.1
411.28928	32822.6
429.29919	13888.3
447.34906	3071.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003N4
PEPMASS=429.300723
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 34.0215; sirius atomic difference: 4C, 2H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003N4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003N4
SCANS=2629
ADDUCT=[M+H]+
EXACTMASS=428.293422940347
FORMULA=N/A
SPLASH=splash10-05di-3930200000-f6d796ac4ddbb26ed29c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0184	2418.7
55.05477	15726.5
57.03407	2897.8
57.07034	15734.8
57.18731	1374.2
59.04971	2688.1
60.45486	1472.0
65.58956	1368.1
67.05462	19641.1
69.03394	4722.4
69.07023	62310.5
71.04961	7380.4
71.0859	9038.9
79.05461	9172.4
81.07008	75502.4
83.04936	5797.0
83.08568	31613.9
85.06487	9376.9
86.09652	1530.0
91.05414	8325.4
93.06992	32047.3
93.07574	2286.5
95.04939	7362.2
95.08555	88528.0
95.76775	1627.3
97.06474	11220.5
97.1013	13077.0
99.04398	10855.6
99.08047	4499.0
101.05983	2917.9
105.06993	23196.3
107.04935	4342.3
107.08551	53337.1
109.0646	12715.4
109.10123	80115.8
110.10452	2865.4
111.04435	1856.6
111.08046	10850.4
111.11691	10833.6
113.05935	2422.9
113.09623	11243.4
117.07021	3496.5
119.0856	39630.0
119.09375	2517.0
121.06446	10393.1
121.10111	41854.9
123.08059	9304.7
123.11677	186235.1
125.06008	7697.4
125.09626	7041.9
125.13208	2127.4
127.0393	4564.5
127.07553	2907.2
127.11196	5296.6
129.07072	2239.5
131.08545	19624.1
131.09299	1647.1
133.065	5110.3
133.10112	44689.3
133.11066	3093.2
135.08054	10463.0
135.11687	34149.0
135.12726	1966.4
137.02281	1968.4
137.06015	5212.3
137.09572	9597.4
137.13258	18644.6
139.0751	7227.3
139.11205	3393.2
141.09085	3786.0
141.12732	34621.3
141.13734	2477.9
143.08545	13586.3
143.1062	1746.4
145.10115	34989.3
147.08041	9972.7
147.11688	36639.9
149.09645	10702.5
149.13266	18869.8
151.07513	3511.0
151.11163	7738.0
151.14803	3807.5
153.09135	4195.0
153.12729	2770.0
155.08553	8213.4
157.10133	22314.0
159.08078	6422.5
159.11676	34116.0
161.09642	17926.4
161.13252	30850.9
163.07541	5174.3
163.11177	11582.3
163.14806	16017.9
165.09122	5200.4
165.1273	2988.4
167.08553	2443.1
167.10756	3233.3
169.10129	9080.0
171.08009	2260.2
171.11676	18241.4
173.09618	12478.4
173.13261	16104.9
175.11176	20936.9
175.14793	16164.3
177.09171	6104.4
177.12791	7050.5
177.1646	5028.6
178.64436	1549.8
179.1075	4521.0
179.14365	2176.9
179.17998	1687.4
181.10191	3021.2
183.11673	13902.7
185.09637	3456.6
185.13255	16775.0
187.11148	14085.5
187.14841	19575.7
189.09088	3789.2
189.12717	12162.3
189.16389	14654.4
191.10696	10432.0
191.14294	3693.5
191.17934	4862.6
193.12297	2082.8
195.11739	6528.7
197.13258	14239.8
199.11156	4733.5
199.14812	17738.2
201.09177	1837.1
201.12764	13979.9
201.1637	11205.2
203.10625	2870.7
203.14342	7949.6
203.17998	9450.6
205.12302	5310.5
205.15855	1795.6
205.19458	2422.4
207.118	3553.3
207.13797	3426.9
207.17522	2848.1
209.13303	8361.7
211.11217	2787.4
211.1483	13052.2
213.12839	8420.5
213.16409	11004.4
215.10649	1663.2
215.14316	15616.4
215.17873	7741.6
217.12296	3310.4
217.15913	4944.5
217.19646	4232.0
219.1021	1689.8
219.13866	5251.5
221.15381	2032.3
223.14903	5807.8
225.12831	2223.4
225.16393	9840.6
227.14368	7054.1
227.18018	6935.8
229.12346	2531.9
229.16039	4554.1
229.196	4590.6
231.13885	3331.8
231.17435	3642.5
231.21057	1781.4
233.15448	3973.2
235.15048	3513.1
237.16418	6937.0
239.14317	3437.3
239.18065	5895.3
241.1593	6357.9
241.1954	5686.1
243.13911	5426.0
243.17514	6878.4
243.21262	3564.0
245.15459	5245.9
245.22647	7896.3
247.17046	4508.2
249.16461	4387.0
250.1729	1948.6
251.1804	4571.9
253.15802	7685.8
253.19623	2943.7
255.13736	1909.0
255.1738	7842.3
255.20996	2046.3
257.15405	3365.2
257.18948	2861.0
259.16986	3243.6
263.18103	3277.0
265.1958	4013.3
267.17554	6910.6
267.21051	3484.1
269.19107	10658.1
269.22394	3138.9
271.16956	7042.3
271.20602	5019.8
271.24136	9154.9
273.18515	3646.8
275.20181	2416.9
277.19571	1993.1
279.21109	2684.8
281.15533	1904.3
281.19373	3342.0
281.22675	8420.8
283.1713	3517.6
283.2067	4188.6
285.18512	21280.7
287.20169	10503.6
291.21149	3384.2
295.20734	1958.5
295.24167	2671.9
297.22198	2459.6
299.20334	3612.0
299.23819	7552.7
301.21619	2842.3
305.22586	5262.1
309.18976	2318.0
309.22269	6219.2
309.25702	2674.5
311.23587	2941.5
313.21408	2489.5
315.23267	2553.8
323.20224	2841.5
323.23819	9607.3
327.19693	1951.6
327.23245	4738.8
327.26794	2172.4
341.21204	2418.6
341.24887	7050.0
357.27951	3998.2
365.28445	8006.7
367.30292	1676.2
369.27972	6644.1
375.30728	3078.5
383.29523	21194.1
385.27472	4568.5
393.27298	13715.2
393.32535	8839.1
401.3078	2977.6
411.28278	23201.5
411.33109	12879.2
429.2233	16571.7
429.33859	252218.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003N5
PEPMASS=429.334803
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 34.0556; sirius atomic difference: 5C, 6H, -2O; buddy atomic difference: 5C, 6H, -2O); spectral match to CCMSLIB00004713705, (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003N5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003N5
SCANS=2630
ADDUCT=[M+H]+
EXACTMASS=428.32750288
FORMULA=N/A
SPLASH=splash10-01xy-0931000000-68e89e8f99d763f244d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.09122	1026.0
96.09743	156.0
97.03851	100.0
97.06863	295.0
97.10871	314.0
97.414	67.0
98.07324	55.0
99.05187	79.0
99.07852	58.0
103.05776	197.0
105.07375	964.0
106.07992	192.0
107.05479	124.0
107.09084	4018.0
108.06136	76.0
108.09171	266.0
109.01522	51.0
109.06799	365.0
109.10472	1526.0
110.07787	95.0
110.11404	138.0
111.08552	340.0
111.12839	61.0
113.06015	156.0
116.06283	53.0
117.0743	588.0
119.05077	154.0
119.08813	1295.0
120.09248	310.0
121.06693	1109.0
121.10618	1912.0
122.10734	169.0
123.04544	76.0
123.08435	371.0
123.12247	991.0
124.09062	97.0
125.02156	75.0
125.07139	57.0
125.09627	147.0
125.13808	230.0
127.05695	61.0
127.08275	166.0
129.07101	194.0
131.08804	1399.0
132.09506	219.0
133.06834	501.0
133.10385	1483.0
134.07976	52.0
134.10982	231.0
135.04027	83.0
135.08315	508.0
135.12061	1299.0
136.08995	66.0
136.12694	193.0
137.09712	481.0
137.13525	603.0
138.13974	53.0
139.11578	58.0
141.07307	122.0
142.08264	122.0
143.0889	762.0
144.09393	132.0
145.06792	625.0
145.10332	2599.0
145.15732	53.0
146.07811	70.0
146.10423	158.0
146.214	55.0
147.08139	282.0
147.11916	2229.0
148.04886	68.0
148.09492	69.0
148.12662	200.0
149.06386	99.0
149.09962	1495.0
149.13536	1791.0
150.09991	226.0
150.14235	196.0
151.08119	279.0
151.11531	451.0
151.14967	257.0
152.1153	103.0
153.09357	253.0
155.09019	387.0
155.15416	65.0
156.07945	69.0
157.06563	63.0
157.10432	1286.0
158.07446	185.0
158.10602	66.0
159.08147	460.0
159.1201	1578.0
160.09413	114.0
160.12537	160.0
160.99644	52.0
161.09946	2410.0
161.13634	2080.0
162.10017	171.0
162.1385	385.0
163.08231	200.0
163.11493	784.0
163.14995	1943.0
164.11545	139.0
164.15179	372.0
165.09381	185.0
165.13246	200.0
165.16592	130.0
166.08711	81.0
166.16644	80.0
167.1066	62.0
168.0889	111.0
169.10298	421.0
170.08513	55.0
170.10997	67.0
170.30032	58.0
171.08432	234.0
171.1181	1217.0
172.08952	336.0
172.11951	148.0
173.09813	4560.0
173.13452	1472.0
174.10089	637.0
174.13785	169.0
174.19383	60.0
175.07846	71.0
175.1138	4910.0
175.15018	1139.0
176.1176	686.0
176.15248	96.0
177.09373	307.0
177.12813	1602.0
177.16731	542.0
178.13206	259.0
178.16714	187.0
179.10754	587.0
179.1441	159.0
179.18301	327.0
180.08879	51.0
180.11359	164.0
181.10101	376.0
182.11234	164.0
183.11702	488.0
184.12155	152.0
185.09781	343.0
185.13345	760.0
186.10175	232.0
186.1386	222.0
187.11327	2834.0
187.14903	1391.0
188.11438	655.0
188.15637	229.0
189.12837	1075.0
189.16377	562.0
190.13126	290.0
190.16849	101.0
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430.34146	512.0
430.45312	65.0
431.29745	71.0
431.34512	155.0
1758.64819	61.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003N6
PEPMASS=429.334961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 34.0558; sirius atomic difference: 5C, 6H, -2O; buddy atomic difference: 5C, 6H, -2O); spectral match to CCMSLIB00004713705, (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003N6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003N6
SCANS=2631
ADDUCT=[M+H]+
EXACTMASS=428.3276609375
FORMULA=N/A
SPLASH=splash10-01tc-0941200000-eaa5c5f1d16d248c7e81
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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125.0956	10754.2
125.13223	24236.4
126.79631	1911.7
131.08527	44994.4
133.06464	5915.5
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137.13226	37449.1
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163.075	12202.7
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165.09065	31726.4
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175.11142	84349.5
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177.12721	20422.8
177.16347	56010.6
179.10674	18586.2
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181.08609	7618.7
183.11676	9272.1
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187.11154	39965.2
187.1478	54859.1
189.09	4386.6
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197.1321	14203.6
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271.16858	3531.2
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271.24176	22717.6
273.18588	3551.5
273.22156	5358.6
273.61682	2869.4
275.23657	30490.5
277.17917	3144.2
279.21066	5653.7
281.19052	3955.9
281.22586	13474.6
283.20496	4992.4
283.24185	8792.2
285.18393	14811.1
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287.19974	26223.7
289.14432	4656.7
289.25375	2965.9
291.21088	8708.9
295.20538	8331.1
295.2431	7693.0
297.22079	14937.7
299.23721	16461.7
301.21536	2492.2
301.25299	3252.0
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305.23022	9429.5
309.22086	15059.2
309.25427	1903.3
311.23468	3961.2
311.27258	11976.0
313.216	6612.0
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315.23148	8380.3
317.24426	2437.8
323.23639	35074.0
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335.27124	2163.4
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345.24185	7114.1
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353.28503	3477.0
359.2587	14224.7
361.46466	1908.7
365.31491	3544.4
367.29715	3404.8
369.26816	3256.8
369.31467	44645.6
373.20129	4959.2
375.30389	20948.2
383.33026	3518.8
387.32816	4591.2
393.3147	223633.0
407.57498	1762.5
411.23837	5960.9
411.32541	207000.7
411.41351	2092.9
428.34601	2666.8
428.38995	7049.0
429.16501	2259.0
429.1889	4861.0
429.21463	2345.6
429.24332	4310.1
429.3356	460049.9
429.43048	5273.4
429.45621	5613.2
429.47797	1946.5
430.05618	4490.6
430.0864	2934.6
430.414	1988.6
431.22861	2361.9
431.99475	2346.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003N7
PEPMASS=429.335104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 34.0559; sirius atomic difference: 5C, 6H, -2O; buddy atomic difference: 5C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003N7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003N7
SCANS=2632
ADDUCT=[M+H]+
EXACTMASS=428.32780419
FORMULA=N/A
SPLASH=splash10-01td-0930000000-b7225e0b16fe8d83698a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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97.07286	87.0
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103.06017	93.0
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123.08092	119.0
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125.13153	98.0
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137.09749	143.0
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150.1427	72.0
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157.05988	63.0
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159.07721	66.0
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263.19348	54.0
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376.3092	60.0
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382.36325	62.0
392.40488	56.0
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394.32562	121.0
411.32367	345.0
412.31961	108.0
429.33188	260.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003N8
PEPMASS=429.335397
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 34.0562; sirius atomic difference: 6H, 2N; buddy atomic difference: 5C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003N8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003N8
SCANS=2633
ADDUCT=[M+H]+
EXACTMASS=428.32809749
FORMULA=N/A
SPLASH=splash10-0006-0952000000-1d294f3eaa1a282c0c58
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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426.33121	61.0
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428.3208	185.0
429.32678	92.0
430.3299	138.0
430.43976	125.0
431.28622	55.0
431.32007	80.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003N9
PEPMASS=429.335424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 34.0562; sirius atomic difference: 5C, 6H, -2O; buddy atomic difference: 5C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003N9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003N9
SCANS=2634
ADDUCT=[M+H]+
EXACTMASS=428.32812416
FORMULA=N/A
SPLASH=splash10-01y6-0941100000-4020cdcc983a08545f32
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1946.19128	99.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NA
PEPMASS=429.335934
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 34.0567; sirius atomic difference: 5C, 6H, -2O; buddy atomic difference: 5C, 6H, -2O); spectral match to CCMSLIB00004713705, (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NA
SCANS=2635
ADDUCT=[M+H]+
EXACTMASS=428.328634008332
FORMULA=N/A
SPLASH=splash10-001j-2942000000-43c60ee031d40d4f1b75
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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122.10612	18367.4
123.08044	26044.9
123.11691	108902.8
124.12154	11086.0
125.09769	13259.1
125.11966	13478.8
125.12408	17835.0
125.13254	342651.2
126.13591	33409.8
128.06256	3689.4
129.07153	24678.7
131.07632	6990.8
131.08553	154581.7
132.09076	13058.8
133.06621	9316.3
133.08682	9270.8
133.10114	304261.7
134.10443	37161.7
134.40709	2121.0
135.08032	34467.2
135.10728	8418.7
135.11678	204596.0
136.08516	3335.1
136.12015	24923.5
137.06105	2347.4
137.09755	13499.3
137.13249	50099.4
138.13739	4129.4
139.07672	5110.8
139.11298	4861.7
142.07899	4708.6
143.08543	94292.0
144.08037	2422.6
144.09129	11578.0
145.08521	11181.7
145.09041	16532.0
145.10106	317424.1
146.10632	43118.4
147.08029	22825.0
147.10037	12913.6
147.10591	15529.1
147.1167	295499.4
148.12196	36567.7
149.06129	3900.1
149.09621	28878.8
149.12132	7816.2
149.13242	196633.0
150.10133	2453.8
150.13559	26163.8
151.07658	4074.5
151.1116	79773.3
151.14799	21261.4
152.11668	5008.2
153.09096	15665.3
153.12767	2708.8
155.08524	31983.8
157.10106	148931.3
158.10675	20151.7
159.08192	11189.5
159.11668	224286.8
160.12027	31401.5
161.09595	30442.5
161.12025	7575.4
161.13231	146663.6
162.10054	2951.1
162.13597	16603.0
163.0766	3285.5
163.09926	5549.3
163.11156	114151.5
163.14803	76091.4
164.10442	3072.8
164.11703	16619.4
164.1535	10277.3
165.09323	10973.7
165.12756	19840.6
165.16603	9802.2
169.10106	33609.8
170.10693	3001.2
171.015	2775.8
171.0815	3898.8
171.10358	7099.7
171.11664	117425.9
172.12279	19514.5
173.08226	4474.5
173.09595	55775.3
173.13249	95892.3
174.1028	9938.5
174.13861	17066.2
175.1116	82111.9
175.14793	54325.4
176.1176	10643.1
176.15398	8073.7
177.09372	9211.7
177.12721	53436.8
177.16605	24021.3
177.69609	2444.6
178.13315	9217.1
178.16904	3453.3
179.10861	9645.5
179.14417	2299.0
179.18037	2638.1
181.08832	2614.4
181.10339	12535.1
183.11681	49531.9
183.52594	2362.1
184.12437	11408.0
185.09851	11861.1
185.13231	138473.1
186.13596	26475.6
187.11215	26119.8
187.13271	5891.1
187.14804	95274.0
188.11774	3907.6
188.15408	21302.1
189.09326	11065.6
189.12733	46006.3
189.16377	39458.7
190.13371	2862.0
190.16849	4756.5
191.10643	50907.8
191.14552	14197.1
191.18184	14408.6
192.11276	9021.6
193.10669	3492.9
193.12486	16488.6
193.16058	2907.5
195.1167	29832.4
196.12575	4407.3
197.09686	2410.4
197.11583	3842.1
197.13216	67582.1
198.14029	16903.1
199.11412	10174.3
199.12012	10398.1
199.13084	10634.3
199.14796	213199.3
200.1514	38629.0
201.12773	20412.3
201.1637	72550.2
202.17021	12917.3
203.10883	4553.6
203.14299	33843.6
203.17973	27191.8
204.14883	2850.1
204.18558	3385.5
205.12466	5007.9
205.15981	4358.6
205.19479	43018.5
206.20064	4693.6
207.11958	11307.0
207.1396	3755.0
207.17711	2539.3
207.21475	3386.6
209.13251	37097.5
210.13907	7512.8
211.14786	76042.4
212.15163	18162.2
213.13261	21990.8
213.16344	220010.9
214.13622	3302.9
214.16707	46323.9
215.14352	37531.4
215.17966	35831.1
216.14983	8695.5
216.18457	6417.6
217.12489	4070.2
217.15894	37917.3
217.19827	39232.3
218.16461	3921.3
218.20049	3891.9
219.14111	11497.1
219.21037	34501.7
220.21786	2812.4
221.13528	13760.1
221.15479	2613.8
221.19179	3572.7
223.14807	28450.0
224.15489	8779.0
225.12866	2289.2
225.1633	54251.9
226.13504	2466.0
226.17111	10919.7
227.14366	26450.2
227.17923	58216.7
228.14999	3462.5
228.18643	9799.6
229.15881	30076.3
229.19498	22065.4
230.16518	4521.8
230.20107	3578.1
231.13823	17536.1
231.17422	25177.4
231.21033	31274.6
232.18098	3589.0
232.21608	4598.3
233.15738	11299.1
235.15198	13984.6
236.15703	4102.2
237.16293	25457.3
238.17365	12568.1
239.14449	12924.9
239.15573	8170.9
239.17918	162486.5
240.14813	2634.5
240.18304	41306.9
241.1597	24387.5
241.19461	172639.0
242.16577	3563.2
242.17499	3494.9
242.19778	28647.6
243.13966	3849.3
243.17511	20867.3
243.2108	15128.2
244.18044	5273.2
244.21754	4156.9
245.15359	18584.8
245.19189	4131.2
245.22891	3157.8
247.17288	9871.2
249.16368	28447.2
250.17261	12845.9
251.15515	3949.8
251.17909	65192.4
252.18683	15837.9
253.16167	5082.9
253.19473	27078.2
254.20218	8651.8
255.17477	17681.4
255.21037	27832.3
256.1839	3824.5
256.21613	4338.1
257.16187	12636.5
257.19382	119578.5
257.22922	20792.2
258.19778	27282.4
258.23264	3724.4
259.17325	14688.0
259.20944	31691.7
259.24155	5848.8
260.21231	10501.5
263.18338	11009.0
264.18799	3486.6
265.19928	15664.3
266.20206	8105.9
267.17838	42537.1
267.21426	35968.9
267.27231	2423.0
268.15347	3504.9
268.18402	17699.5
268.21811	10925.2
269.18961	157229.6
269.22821	10037.5
270.19284	38317.7
271.17328	9155.4
271.20819	17072.8
271.24503	4859.7
273.18994	3658.3
273.25919	4288.5
275.2034	3214.6
277.19739	4525.9
279.21484	10068.7
281.19543	12592.4
281.23093	40957.3
282.20401	3331.4
282.23352	8349.0
283.21161	23734.8
283.24155	255427.7
284.21548	5799.2
284.24472	67273.7
285.18918	53033.7
285.22519	25696.9
285.2605	10708.2
286.19437	19017.0
286.22699	4502.4
287.20029	90120.0
288.20358	21072.0
291.20996	16822.7
293.23096	13877.7
294.23529	2855.3
295.21024	12264.7
295.24109	58539.9
296.21912	4187.0
296.25027	17181.0
297.22455	10800.9
297.25668	3046.7
299.20618	5446.2
299.24158	26737.1
299.27417	4122.9
301.22076	5981.5
301.25204	47451.5
302.26111	13855.2
305.22787	25424.3
306.23413	4380.1
308.24783	2561.3
309.22604	33763.6
309.25763	7588.7
310.229	8380.8
311.23538	16364.4
312.24423	8285.4
313.25772	22234.5
314.22311	3859.2
314.26172	10041.3
315.23172	58938.0
316.24103	13969.0
317.25275	10360.7
319.24545	3441.4
323.23715	49778.0
323.27713	9666.8
324.24457	18115.4
324.27927	3559.2
325.25928	2901.1
325.29532	12596.4
327.23599	20581.3
327.2731	21908.9
328.23904	5195.5
328.27582	5273.1
329.24832	4212.8
333.26038	2928.3
335.27914	14031.9
336.28302	3137.6
337.25583	5019.1
337.29227	3878.2
341.25253	39675.2
341.28879	13597.9
342.25687	10707.5
345.27869	16541.2
346.28506	4256.1
349.28967	2835.6
351.26984	2847.0
351.30902	4068.1
353.28976	14678.6
355.26636	3860.8
363.30801	4400.6
365.28076	7656.6
365.3201	171752.4
366.32397	53272.0
367.30542	15271.4
369.32129	10329.8
375.30396	43351.4
376.3067	16156.4
381.31613	17671.1
382.32056	3913.6
383.33038	145819.7
384.33426	56235.1
385.30844	70618.5
386.31302	25686.6
393.31451	245912.1
394.31787	90698.4
395.33051	12508.0
411.24896	12020.5
411.3251	298335.4
412.32837	123193.7
413.34384	15106.2
429.28711	16444.7
429.34387	67468.1
430.28772	7146.6
430.34793	30711.1
431.30716	3251.5
431.35983	3484.9
447.34625	69521.6
448.34952	17839.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NB
PEPMASS=429.336452
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 34.0573; sirius atomic difference: 5C, 6H, -2O; buddy atomic difference: 5C, 6H, -2O); spectral match to CCMSLIB00004713705, (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NB
SCANS=2636
ADDUCT=[M+H]+
EXACTMASS=428.329152307473
FORMULA=N/A
SPLASH=splash10-0159-6974100000-109929bfbf9970421836
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.62049	1211.5
53.00298	1437.2
53.39693	1588.0
55.05504	2073.4
55.6576	1383.1
57.07073	60656.2
59.06117	2939.2
64.85851	1492.3
67.05499	35256.2
69.0647	7785.3
69.07058	514748.2
70.07397	14161.2
71.01357	1338.6
71.04984	1746.8
71.08627	12609.3
73.04747	2312.3
76.54314	1331.5
78.76709	1427.2
79.05469	1857.9
81.07048	75573.5
82.07382	7119.5
83.04974	1711.8
83.08612	226911.5
84.08944	9315.1
85.06532	2887.6
85.10176	7361.7
85.123	1563.9
85.43901	1507.9
91.05479	3722.0
91.05788	1814.1
92.62894	1682.7
93.07036	29884.4
93.07883	1325.6
95.086	58262.4
96.24621	1521.8
97.06532	2166.1
97.10165	26035.2
99.08109	2032.9
105.07014	16306.7
107.08583	53730.9
108.08894	1983.4
109.06494	3612.9
109.10149	49074.3
110.10486	2445.2
111.08078	9522.2
111.11723	14593.8
117.07003	8570.3
119.08585	30533.6
121.06476	3705.0
121.10141	34755.4
123.08068	2760.3
123.117	27546.4
125.09613	3149.6
125.13263	154184.6
126.13586	8514.5
127.07559	1987.6
129.06981	2436.7
131.08543	26223.5
133.1012	72952.1
134.10468	2088.1
135.08043	23916.7
135.11685	63282.5
137.09596	3821.3
137.13254	19285.7
139.07516	3704.4
143.08568	16392.3
143.14304	1471.3
144.47018	1656.8
144.84738	1459.9
145.1012	62309.1
146.10472	2815.8
147.08037	3570.1
147.11684	76890.6
149.09631	2432.8
149.13248	53913.5
150.13597	3214.9
151.11171	36391.3
151.14799	8398.4
153.0909	11564.8
155.08543	7941.9
157.10126	27366.8
158.1041	2034.4
159.08058	3208.4
159.11685	47589.4
161.09599	7488.4
161.13251	41185.6
162.13579	2303.3
162.85197	1396.4
163.11168	57079.0
163.14799	26092.7
165.12744	13136.3
165.16394	2205.7
167.05562	2180.8
169.03514	2372.2
169.10092	6007.4
169.80228	1580.3
171.11687	16536.0
173.09595	11317.4
173.13245	24185.2
174.10033	1696.3
174.13574	2120.3
175.11168	21595.3
175.14816	20202.0
176.1156	1834.5
177.09091	3756.8
177.12738	26974.4
177.16391	11591.3
179.10654	2428.8
179.14278	2116.6
179.17917	1850.5
182.75354	1428.4
183.11687	10283.6
184.11917	1670.5
185.13261	30779.8
187.11147	8340.2
187.14816	28508.4
189.1275	17292.4
189.16388	18817.8
190.13087	1747.5
191.10663	21767.9
191.14285	8042.5
191.17914	7040.6
192.10979	3027.6
193.12267	12288.5
193.15884	1690.9
193.1954	1763.4
195.11711	7765.4
197.1324	15411.8
197.17543	2020.7
198.13567	1935.4
199.11215	2458.6
199.14812	62698.2
200.15137	3858.6
201.12717	7925.1
201.16385	24406.2
203.14293	15096.4
203.17953	11008.4
204.18208	1753.7
205.12218	8296.9
205.1584	3811.2
205.19507	19735.2
207.11687	2003.8
207.13805	2480.9
209.13239	9559.2
211.14821	23008.0
213.12706	2729.2
213.16367	66581.6
214.1666	6253.4
215.14304	11286.9
215.17938	14796.7
216.1469	1617.8
216.34119	1618.4
217.15848	13392.7
217.19492	20008.1
218.19844	2219.2
219.13809	3344.5
219.2106	14054.8
221.13289	2562.7
223.14818	3480.3
225.16333	12860.9
227.14294	7527.6
227.17929	23367.1
229.15912	12271.5
229.19496	8525.4
231.13766	6479.2
231.17422	8785.4
231.21069	16293.7
233.15364	6574.2
235.14774	3213.2
237.16359	8725.7
238.16721	2797.3
239.14278	2414.0
239.1794	59271.1
240.18242	3708.2
241.15852	9288.8
241.19504	66800.1
242.16132	1964.5
242.19847	3581.4
243.1382	3052.4
243.17429	11634.5
243.21057	3400.6
245.15375	12639.9
245.22659	2641.3
247.16902	2864.1
249.16368	9688.4
251.17926	30970.6
252.183	2984.0
253.15881	2312.2
253.1949	10133.5
255.17458	10114.1
255.21022	12428.1
256.17764	2716.1
257.15353	2359.3
257.18991	61305.6
257.22668	11175.5
258.1929	1883.7
259.16833	2985.0
259.20581	16245.8
261.18475	2401.6
263.17892	3183.4
263.23727	9646.4
265.19449	3021.8
267.17429	27494.8
267.21078	12673.9
268.17816	10421.0
269.19	80448.8
269.22598	6550.7
270.19296	6903.9
271.16864	2067.2
271.20554	6476.7
271.24176	3508.2
273.18417	1595.0
273.25787	2411.5
277.19452	3091.4
279.21103	6889.1
279.23206	1815.7
281.22641	23803.2
282.22995	3464.4
283.20572	8167.9
283.24185	128564.1
284.17319	2296.0
284.24576	9007.2
285.18475	26180.1
285.22104	16023.2
285.25726	7208.3
286.18845	11146.0
287.20044	48907.5
288.20468	2999.6
291.21097	7006.1
291.70007	1775.1
293.22629	6291.4
295.20575	7580.6
295.24243	29832.1
297.22125	9976.5
299.23697	8144.8
301.25229	22023.1
302.25647	2268.7
305.21021	1840.5
305.22598	10926.6
305.2478	2626.5
309.22073	18873.2
309.25772	3504.5
311.23688	10826.3
311.27304	2966.8
313.2164	1947.7
313.25244	15274.8
315.23169	28295.6
317.24695	2560.8
322.2243	2076.5
323.23682	38391.0
323.27274	3813.5
324.24106	2436.7
325.28903	2119.6
327.23154	15824.8
327.26791	10562.9
328.27167	1930.8
335.27283	3503.3
337.28967	2272.4
341.24753	16314.0
341.2821	5575.3
345.27829	16032.6
347.84131	1942.6
349.28879	2305.1
351.30402	2339.9
353.28366	7240.2
359.02884	9630.9
360.02866	2666.8
363.30502	3507.8
364.30725	10420.5
365.28329	6273.6
365.32019	92253.4
366.32361	9840.0
367.30017	6356.2
375.30484	32829.1
376.3071	2247.0
381.31506	15365.5
381.67822	1764.2
382.31836	9714.5
383.33084	65948.0
384.33441	7018.8
385.31	40032.2
392.30325	16774.9
392.32672	2741.9
393.315	154988.7
394.31906	13267.2
394.3407	2040.6
397.21686	2093.6
410.31345	34734.7
410.34128	12649.7
411.32547	174745.7
412.32791	16720.2
414.5015	2114.2
428.32553	21842.5
429.26093	17977.9
429.29745	2514.0
429.33713	42545.1
430.26443	2195.2
430.30231	1800.9
430.33936	5916.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NC
PEPMASS=429.335927
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 34.0567; sirius atomic difference: 5C, 6H, -2O; buddy atomic difference: 5C, 6H, -2O); spectral match to CCMSLIB00004713705, (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NC
SCANS=2637
ADDUCT=[M+H]+
EXACTMASS=428.328626598835
FORMULA=N/A
SPLASH=splash10-05yj-2920100000-b6b68ec8891471ab825d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0547	5622.4
57.03387	1531.2
57.07035	5181.7
67.05462	8147.1
67.76736	1163.8
69.03389	1286.8
69.07021	22647.8
71.08584	3278.6
72.88289	1061.3
74.38271	1316.9
79.05444	5638.5
81.07005	27284.7
83.04931	3017.7
83.08566	11482.3
85.0649	2622.5
85.10118	2683.3
86.98167	1418.0
91.05425	3102.5
93.0699	17635.9
95.04903	3626.0
95.08551	39853.0
97.0648	5512.9
97.10115	7400.4
98.27121	1187.7
99.04398	4622.5
99.0801	2830.0
101.05959	1399.7
105.06984	13451.3
107.0855	26695.6
109.06467	7781.2
109.10114	34850.9
110.1045	1863.4
111.04401	1705.3
111.08037	6214.1
111.11669	3242.4
113.05978	1591.8
113.09609	4530.8
117.06979	3614.3
118.12062	1145.7
118.83076	1273.6
119.08552	19248.3
121.06477	6183.0
121.10105	19550.0
123.08015	6977.4
123.11671	52562.2
125.05942	2866.1
125.09586	4216.9
127.03881	2050.6
127.07576	1357.6
127.11184	4872.9
131.0853	8407.7
133.06439	1992.3
133.10107	20316.6
135.08032	5596.3
135.11662	13981.7
137.05948	2871.8
137.09573	2695.7
137.13287	8843.6
139.07527	3078.4
139.11078	1286.7
139.63081	1155.2
141.12746	9678.4
143.08528	5151.9
145.10109	13294.4
147.08005	4888.3
147.11678	15427.8
149.0591	1708.1
149.09641	6297.9
149.13251	8693.4
151.07544	2489.0
151.11171	2984.8
151.14851	1597.5
153.09082	1495.6
155.08562	3240.2
157.08902	1699.8
157.10086	10686.3
159.08028	4581.6
159.11679	15194.3
161.09599	5595.6
161.13245	14129.4
163.11182	4069.5
163.14839	7660.9
165.09047	2215.4
165.12743	2954.5
169.10115	4901.8
171.11665	11956.9
173.09592	6434.7
173.1321	12457.9
175.11139	9753.0
175.14833	8521.3
177.09077	2832.0
177.12708	3359.8
177.16354	3218.2
181.08496	1377.4
181.10039	1988.5
183.10231	1666.0
183.11664	7168.2
185.09612	2636.6
185.13231	9455.1
187.11113	4199.0
187.14775	7171.2
189.09169	1812.9
189.1273	4104.9
189.16365	6625.9
191.10712	3983.5
193.12183	2425.4
195.11668	5028.6
197.13245	7275.7
199.1115	1898.0
199.14796	9079.2
201.12743	5200.9
201.1637	6715.0
203.14294	5078.5
203.17986	3200.6
205.12173	2415.7
205.15912	1772.2
209.13274	5084.2
209.1525	1815.0
211.14909	6236.5
213.12642	2172.9
213.16272	5980.6
215.14291	8058.8
215.17929	1823.3
217.12245	2188.4
217.15909	3537.0
217.19508	3462.1
219.13742	1688.4
221.13368	1463.8
221.15332	1618.4
223.14708	3288.5
225.16335	5141.6
227.14235	3473.9
227.17888	2931.4
229.15918	5067.5
231.13882	1846.2
233.15405	2852.2
235.14874	1816.3
237.16473	2718.6
239.14284	2316.9
239.1803	2325.7
241.15802	1788.7
243.13766	1908.3
243.17471	3370.4
243.2092	1631.0
245.15492	1932.2
245.22592	2403.9
247.16866	2690.5
251.18053	3044.2
253.15858	2428.2
253.19597	3106.4
255.17532	2958.2
257.15442	2594.3
259.16852	2522.0
263.17911	1629.2
265.19467	1474.3
267.17453	3478.6
269.18954	5419.6
271.16882	5055.1
271.20462	2122.4
271.2413	2799.5
277.19601	1705.9
279.20837	1908.3
281.22626	2417.4
285.1857	7624.4
285.21637	1856.0
287.19928	5556.1
293.22717	1513.7
297.18497	1659.7
299.23639	1964.7
301.21371	1386.4
301.2529	1495.3
305.22733	2098.4
309.2175	1487.0
313.21414	1881.0
323.23718	2805.2
327.23138	1805.0
341.24777	3586.7
353.24765	1791.4
355.22479	1572.6
357.2785	1977.5
365.2811	2523.6
369.28091	1669.6
375.30576	1954.3
383.29623	6149.4
385.27512	2053.3
393.27377	7331.8
393.31989	2645.0
411.24261	1720.3
411.28421	12508.7
411.32901	5451.5
423.51944	1412.3
429.26089	4905.8
429.34073	74404.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ND
PEPMASS=429.336469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 34.0573; sirius atomic difference: 5C, 6H, -2O; buddy atomic difference: 5C, 6H, -2O); spectral match to CCMSLIB00004713705, (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ND
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ND
SCANS=2638
ADDUCT=[M+H]+
EXACTMASS=428.329168521278
FORMULA=N/A
SPLASH=splash10-02vu-4985300000-abc2c95dc2ae0a2fe615
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.39633	483.7
54.32412	528.1
57.07073	16813.0
57.97042	495.2
59.01994	534.7
59.06116	1471.3
67.05498	7411.7
69.07061	135208.4
70.07402	5366.9
71.08637	5429.3
74.09714	895.8
79.05479	698.2
81.07052	18078.2
82.89789	527.8
83.04985	1048.9
83.08614	64098.4
84.08945	3079.8
85.06537	2585.2
85.10178	1045.2
86.08903	492.4
87.08112	1076.1
88.07626	961.0
91.05469	755.7
91.05778	711.4
93.07047	5619.0
93.16922	573.6
95.08601	25273.4
96.08945	917.0
97.06513	1239.4
97.10169	11797.4
98.98438	616.2
99.08088	895.1
105.0703	5018.0
107.08588	18682.3
108.08929	565.4
109.06505	1482.0
109.10153	23801.1
110.10484	907.7
111.08065	1356.5
111.11719	9002.7
113.05985	931.9
113.09636	2346.5
117.07011	2514.8
119.08574	8263.6
121.06503	1168.7
121.10143	11317.5
121.79214	578.1
122.10483	818.7
123.11704	16877.8
124.12001	861.3
125.09628	841.8
125.13264	50690.3
126.13595	2941.2
127.07555	616.9
128.86334	578.8
129.05482	1353.7
129.06963	689.0
131.0701	1117.4
131.08565	5462.6
133.10123	11171.3
135.08049	86032.4
135.11687	17068.2
136.08366	2981.1
136.12003	758.4
137.05986	928.5
137.09612	2404.9
137.13237	7635.5
139.07515	1334.0
139.11188	939.8
139.30428	593.1
141.12715	1093.8
141.75731	701.9
143.08534	2459.4
145.1011	8449.2
146.10429	832.2
147.08015	783.8
147.11676	15867.1
148.11998	743.3
149.09607	3262.2
149.13252	16294.1
150.13614	857.7
151.07532	1213.9
151.1115	3092.4
151.14801	3995.8
153.09113	6747.5
155.07011	3800.0
155.08554	6047.3
157.1013	5708.1
159.11687	11281.0
161.09602	3625.1
161.13257	8671.9
162.13614	850.3
163.07544	979.9
163.11165	5151.8
163.14812	11275.2
165.09082	1013.2
165.12733	5979.1
165.16386	3546.2
169.08592	2450.0
169.10114	3397.4
171.08043	2744.4
171.11703	6220.7
173.09619	10397.7
173.13264	5709.7
174.0994	839.7
175.11177	12253.4
175.14804	4668.9
176.33195	648.3
177.09103	2284.4
177.12752	5550.7
177.1638	5634.3
179.10663	4273.3
179.17943	1267.4
181.10139	755.9
183.11705	4459.5
185.09622	1264.6
185.1326	5289.9
187.11133	4161.6
187.14816	7580.5
189.09099	3541.1
189.12746	4811.4
189.16385	3393.9
190.09436	3179.6
191.10667	19049.3
191.14291	2451.0
191.17929	3666.1
192.10988	1164.1
193.1223	2663.2
195.11679	3222.2
195.17445	12853.1
197.08061	2374.0
197.13235	5479.8
199.11172	2666.0
199.14816	7346.0
201.12772	5334.9
201.16362	3679.7
203.14291	2726.5
203.17949	2372.3
204.00807	575.1
204.6602	823.6
205.12216	2946.4
205.1584	2512.8
205.19508	8376.0
207.13797	794.9
207.21057	1126.5
209.13264	5323.0
211.14793	5951.3
213.12738	6666.0
213.16377	4719.1
215.14301	19327.9
215.17906	2969.1
217.12225	2497.9
217.15839	2418.5
217.19492	8571.8
219.06511	1169.4
219.13806	868.3
219.21033	3255.5
221.13228	704.0
223.1479	647.3
225.12715	2953.7
225.16364	6586.2
227.14299	9303.8
227.17912	5086.3
228.14607	786.4
229.15866	5921.0
229.19453	3005.7
231.13815	3445.0
231.17482	1007.4
231.21051	3465.7
233.15402	3372.5
233.22581	2834.2
235.14856	961.8
235.24217	885.2
237.16376	2362.7
239.14307	4150.0
239.17935	5458.3
241.15872	5223.7
241.19496	12810.5
243.13812	1218.8
243.17406	2362.6
243.21051	3989.5
245.15356	3987.7
245.19048	1052.5
245.22614	5241.5
247.16933	2451.6
249.16406	5318.8
251.16603	1103.6
251.1794	22990.7
251.23715	884.8
253.1584	3241.1
253.19484	981.1
255.17416	1319.7
255.21046	801.4
257.15344	1417.7
257.18942	4559.7
257.22617	3561.4
258.15643	843.2
258.19324	824.3
259.20572	2582.6
259.24167	2526.6
261.18423	855.4
263.16522	605.4
263.17929	2117.6
263.23663	15926.1
264.23993	3077.0
265.19504	2613.3
266.16226	2733.3
267.17429	29423.8
267.21143	1413.8
268.17786	5563.1
269.18994	53179.3
269.2261	1097.6
270.19348	3440.2
271.1684	2214.7
271.2421	856.6
273.185	1102.5
275.27316	1278.6
277.19424	2706.7
279.21051	11347.1
279.23184	4130.2
280.23416	1142.1
281.18964	3543.8
281.22717	5169.9
283.16772	1035.0
283.20523	1424.0
283.24136	3515.2
284.17316	2913.7
285.18491	20314.1
285.22046	944.0
286.18826	9917.2
287.20056	69740.6
288.20386	3180.5
291.21078	5500.3
293.22729	812.7
295.20538	6237.1
295.24164	3755.4
297.22125	6641.5
298.22592	801.8
299.20035	2449.7
299.23715	2521.2
300.23999	3324.5
301.21625	784.5
301.25201	3781.8
302.25568	10118.7
303.1958	1407.9
303.23206	1263.7
304.19836	719.6
305.17377	949.6
305.21072	3530.3
305.22552	4066.2
309.22116	10419.0
309.25763	1165.9
311.23587	1248.2
311.27335	796.1
313.21561	1440.3
313.25253	1255.4
315.23172	4597.2
319.24609	776.2
319.26294	6856.7
321.24173	2652.5
322.22455	882.2
323.23679	12166.3
324.24133	709.3
327.23206	7220.3
327.26749	1468.3
329.24759	696.7
329.28348	820.3
335.27338	1334.1
340.23523	980.9
341.24744	10224.6
341.28503	874.2
343.22876	2387.9
344.23257	1087.7
349.28824	1236.6
350.29425	1237.6
351.30386	2523.2
353.28287	1055.8
354.28748	1361.2
355.2623	792.9
359.02826	1309.4
361.34705	909.1
363.30444	751.6
364.30756	1276.9
365.28314	3213.6
365.32028	13617.0
366.28677	3296.9
367.29831	1200.7
368.26578	1266.7
369.31409	3329.3
375.30457	26335.6
376.30911	941.7
382.28284	709.9
382.31747	1138.9
383.33066	11928.1
385.30975	2708.3
386.31348	661.4
389.82336	654.0
392.30246	7681.1
393.31497	134363.8
394.31906	9009.6
397.21664	3178.9
401.34052	2875.9
410.3136	30978.9
410.34128	1176.3
411.32574	93318.9
412.32831	8415.2
428.32404	25984.1
429.2756	2081.5
429.33636	75126.2
430.30951	985.1
430.3392	4855.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NE
PEPMASS=429.337299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 34.0581; sirius atomic difference: 5C, 6H, -2O; buddy atomic difference: 5C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NE
SCANS=2639
ADDUCT=[M+H]+
EXACTMASS=428.329999207468
FORMULA=N/A
SPLASH=splash10-02wc-6898600000-806cd1d4c8a2cb194214
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05533	2528.6
56.71572	2139.6
57.07082	99081.1
66.23262	2230.4
67.05547	24913.1
68.89256	1980.6
69.07085	447263.4
71.08684	11151.7
71.16775	26984.5
73.65684	2084.5
81.07075	52722.1
83.08646	185995.5
83.0916	4766.8
85.10236	8442.0
93.07097	22742.6
95.08646	55273.6
97.102	33230.9
104.26099	2093.1
105.04626	2855.7
105.07079	10512.5
106.01941	2046.2
107.08573	23473.3
109.06569	2485.3
109.10215	34503.2
111.08188	9365.1
111.11744	13810.0
119.05064	2164.5
119.08603	18366.2
121.10175	29927.3
123.11668	26403.4
125.13366	286160.8
131.08675	16812.8
133.10175	46466.8
135.08075	5120.1
135.11778	45782.0
137.13245	16796.1
143.08595	9359.1
143.12494	2322.9
145.10097	36762.0
147.11688	46641.9
149.0979	3961.9
149.13362	42179.9
151.11295	25007.2
151.14862	9400.4
153.09087	5031.1
155.08728	2715.1
157.10252	15301.5
159.11697	38339.8
161.09718	3406.0
161.13385	30415.6
163.11169	35177.2
163.14944	20464.4
165.12938	2708.9
165.16362	2713.8
165.88298	2264.7
169.10387	2715.5
171.1163	16496.9
173.0961	3918.9
173.13239	15703.2
175.11148	18763.1
175.1498	10401.5
177.12834	21624.8
177.16417	11265.6
179.10652	3472.8
183.11899	3580.1
185.13376	17851.8
187.11218	2931.2
187.14813	24762.9
189.09007	2817.7
189.12709	13739.3
189.16411	15291.9
189.93671	2117.8
191.10686	20001.2
191.17973	4106.9
193.1232	16870.2
195.12	3009.2
197.1346	9753.3
199.14792	42619.7
201.12857	3245.1
201.16316	17841.4
203.14384	13985.3
203.1785	17265.9
205.12254	7819.8
205.16158	2358.0
205.1953	29630.4
207.13878	2824.8
209.13324	3082.2
211.1479	10327.6
213.16476	61175.7
215.14581	9804.3
215.18175	12992.5
217.12367	4800.4
217.16011	11967.6
217.19595	20330.3
219.13817	8638.6
219.2112	21247.0
223.14777	2393.2
225.12823	2295.1
225.1635	10350.0
225.80928	2303.1
227.14494	4743.5
227.18068	12879.2
229.15933	13207.5
229.19554	8412.8
231.1405	10666.9
231.17719	9864.7
231.21292	16869.5
233.15424	12408.1
233.22858	4039.7
235.14992	2672.8
237.1644	4565.8
239.17947	45731.6
241.15805	5262.1
241.19649	79350.5
243.17491	8482.4
243.21089	11051.6
245.15515	14007.0
247.17075	3628.8
249.1665	5384.8
251.17902	17895.4
253.19682	5292.1
255.17719	3394.0
255.21201	10677.5
257.19174	56887.4
257.22784	11838.8
259.16876	3427.8
259.20834	23158.3
259.24399	3582.8
261.18768	3814.8
265.19449	2654.8
267.1759	17949.5
267.21317	15722.6
269.16006	3524.9
269.18869	97899.9
269.22293	3508.5
271.16992	3251.4
271.20807	3176.0
271.24197	4027.6
273.18527	2620.2
273.25812	4281.1
275.20602	3317.8
281.22849	26169.8
283.20886	8641.6
283.24399	189151.5
283.2767	2904.8
285.1864	47559.3
285.22296	18870.5
285.25955	10872.0
286.19446	2800.8
287.1709	5486.9
287.20224	100371.1
287.23557	3578.5
291.21194	8896.0
293.22638	2522.1
295.20911	4528.9
295.24121	37700.7
297.2215	11629.0
299.20541	3810.7
299.23981	14983.0
301.25327	71699.0
303.19824	2565.9
303.23334	2453.4
305.22723	11394.0
309.22205	19875.0
309.25388	2626.6
311.2395	15879.2
313.21866	7708.9
313.25546	13929.0
315.23193	127611.0
317.24969	9918.2
323.24017	30955.4
327.23242	28609.4
327.27173	19452.4
329.24689	8149.8
329.28659	3896.2
335.2692	2586.5
341.24814	41895.2
343.26147	2750.9
345.27972	22889.1
351.30545	2773.5
353.28186	3541.4
355.26862	2444.4
365.28613	5457.7
365.3186	115931.9
367.3017	9833.7
369.31378	3214.5
375.30502	30462.1
381.31662	10629.5
383.28128	4234.4
383.33054	155872.9
385.30942	54388.7
393.31335	389858.2
411.3251	541531.5
429.33496	349929.7
447.34695	8360.8
448.34518	3025.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NF
PEPMASS=429.337441
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 34.0582; sirius atomic difference: 5C, 6H, -2O; buddy atomic difference: 5C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NF
SCANS=2640
ADDUCT=[M+H]+
EXACTMASS=428.33014123
FORMULA=N/A
SPLASH=splash10-009f-0942100000-3aaeb91a927b5927bd6a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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149.02817	45.0
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387.32935	35.0
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398.28336	70.0
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428.32889	56.0
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429.33441	461.0
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430.24277	70.0
430.34064	234.0
430.45087	167.0
431.33118	63.0
431.35596	90.0
431.43658	162.0
432.32861	65.0
512.9707	47.0
636.28149	30.0
1476.56433	32.0
1670.4325	123.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NG
PEPMASS=429.337672
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 34.0585; sirius atomic difference: -1C, 6H, 4N, -1O; buddy atomic difference: 5C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NG
SCANS=2641
ADDUCT=[M+H]+
EXACTMASS=428.33037199
FORMULA=N/A
SPLASH=splash10-072c-0941100000-5e73c730d64e2682ca00
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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97.05107	62.0
97.06685	57.0
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99.04842	72.0
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106.07526	87.0
107.05337	84.0
107.08605	713.0
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111.04585	31.0
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117.07087	94.0
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119.06168	83.0
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121.75655	41.0
122.10565	84.0
122.24803	45.0
122.28954	36.0
122.43567	26.0
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136.11557	102.0
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137.13223	302.0
141.0555	92.0
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428.32132	63.0
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430.30792	40.0
430.35068	87.0
430.38083	119.0
431.3598	102.0
906.00897	42.0
1695.93713	68.0
1996.52295	83.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NH
PEPMASS=430.331293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 35.0521; sirius atomic difference: 4C, 5H, 1N, -2O; buddy atomic difference: 4C, 5H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NH
SCANS=2642
ADDUCT=[M+H]+
EXACTMASS=429.32399324
FORMULA=N/A
SPLASH=splash10-0f92-0695100000-ecc0474654717f018bb5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.08706	248.0
109.06561	90.0
109.1015	132.0
110.11169	85.0
114.09186	119.0
119.08443	243.0
120.0955	82.0
121.06421	132.0
121.10412	146.0
123.08103	152.0
125.09714	89.0
128.06287	76.0
129.05544	66.0
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431.27493	1843.0
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432.28036	521.0
449.28568	135.0
466.26343	66.0
END IONS

BEGIN IONS
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PEPMASS=430.339661
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NI
SCANS=2643
ADDUCT=[M+H]+
EXACTMASS=429.332360550793
FORMULA=N/A
SPLASH=splash10-0159-6974100000-6fc2d2aba52ebe8d90c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NJ
PEPMASS=431.313744
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 36.0345; sirius atomic difference: 4C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NJ
SCANS=2644
ADDUCT=[M+H]+
EXACTMASS=430.30644354
FORMULA=N/A
SPLASH=splash10-0002-0896400000-d9fb9146d323d0ea9872
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1336.23328	168.0
1359.87146	248.0
1387.84412	324.0
1402.58484	228.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NK
PEPMASS=431.316808
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 36.0376; sirius atomic difference: 4C, 4H, -1O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005464660, "(6R)-2-methyl-6-((2R,3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NK
SCANS=2645
ADDUCT=[M+H]+
EXACTMASS=430.30950763833
FORMULA=N/A
SPLASH=splash10-06rt-3954200000-43093d2c3e33f55a3388
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.84494	1114.7
54.3215	983.7
54.9788	1054.9
55.05261	1047.8
55.05478	11128.1
56.49983	976.5
57.03397	6354.6
57.07046	2404.2
59.04965	1330.8
63.84861	1259.2
67.0546	28214.3
69.034	2896.1
69.07023	22583.0
70.06538	2868.9
71.04954	6897.9
72.08113	8275.1
72.82275	1145.4
74.06043	2166.7
75.04445	2540.2
79.05437	13255.2
81.06527	2872.4
81.07008	86811.9
82.07349	5554.4
83.04926	8312.2
83.08575	17012.3
84.08104	5154.9
85.06502	8496.1
86.0965	9945.7
87.04453	2671.3
89.05972	6862.1
91.05427	7256.4
93.06998	33360.0
93.07529	2473.6
94.07327	1934.5
95.0491	11282.5
95.07986	2570.7
95.08554	44271.8
95.53575	1490.3
96.08891	1542.2
97.06481	13031.5
97.10119	10082.9
99.08047	16229.6
101.05981	3030.6
103.03857	1248.3
105.06997	28456.8
106.07327	2465.6
107.04917	2265.9
107.08549	46037.5
108.08875	1613.5
109.06484	8242.1
109.10122	118103.6
109.71642	1353.4
110.07175	1446.4
110.10442	10141.9
111.08052	6650.6
111.11712	3138.9
113.09602	2007.7
114.02164	1483.8
115.07535	3184.7
116.07082	1643.9
117.06992	5801.1
119.08572	27423.4
120.08054	5017.9
120.08897	2890.0
121.06499	6745.9
121.10117	27045.1
123.08038	15176.7
123.11681	14306.6
125.07138	1895.6
125.08157	1310.7
125.09623	17653.5
126.09124	1747.4
126.09982	1251.3
127.07539	5516.7
127.08644	2200.3
127.11189	17056.7
129.06982	2926.8
131.08549	22530.5
133.08549	2839.4
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134.10432	1822.0
135.08034	5849.1
135.11679	15476.4
137.06042	1176.2
137.09612	6026.2
137.13226	1602.6
138.06538	1560.5
139.1118	1716.4
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144.08897	2005.6
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147.08047	8666.5
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149.09695	5923.7
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155.08554	15704.9
156.09007	1867.4
157.10138	42160.1
158.10469	2877.6
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159.11684	46915.4
160.1208	2921.4
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166.08589	1425.8
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183.11685	28745.8
183.21153	1287.0
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187.11185	6983.6
187.14781	7001.6
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198.13597	1862.8
199.11185	5502.0
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223.1485	33460.9
224.15274	7092.7
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225.16371	18484.3
226.16783	2069.1
227.14369	6823.3
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231.17487	5472.0
233.13309	1822.3
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236.15378	2092.9
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252.18291	14910.4
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257.19055	2382.7
259.20511	5016.9
263.18018	10548.7
265.19443	9230.9
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268.18088	6796.6
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270.19223	10560.0
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275.1774	1715.0
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281.19037	8125.3
281.22595	10821.2
282.22952	2726.3
283.20569	5466.1
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285.22086	2819.9
286.19034	1927.6
287.16931	2043.4
287.19977	18816.3
291.21063	2983.3
295.17502	1631.3
295.20526	11138.4
295.23749	2124.2
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297.186	3522.7
297.22092	15099.1
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306.22638	1804.5
307.20312	1826.8
309.22089	2248.8
311.2363	3300.3
313.21536	5611.4
315.19586	9335.0
315.23285	4730.3
317.22165	3287.9
319.24142	1910.4
321.22159	7707.0
321.25662	2774.1
322.22644	2397.5
322.26193	1619.4
323.23712	11850.7
325.25204	2170.7
333.20544	1941.7
335.23706	7560.7
336.24146	2371.9
337.25278	2032.6
339.23145	2729.8
339.26907	2434.9
341.24731	2860.4
349.29022	2093.3
353.24429	1795.4
359.27448	16871.4
360.27744	6374.0
377.28415	103101.3
378.2879	35226.8
385.21262	9348.6
386.21579	3036.8
389.18781	1764.2
389.23325	14918.6
390.23547	3121.6
395.29471	172418.4
396.29837	50691.2
397.16977	1982.6
412.29599	2196.1
413.30554	135521.3
414.30801	42134.0
430.23251	2093.3
430.29819	6613.8
431.20502	6253.3
431.31628	64226.0
432.21747	1444.6
432.27576	1897.1
432.32065	24075.7
447.34756	10464.5
448.35141	2055.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NL
PEPMASS=431.315057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 36.0359; sirius atomic difference: 4C, 4H, -1O; buddy atomic difference: 4C, 4H, -1O); spectral match to CCMSLIB00006581896, 7alpha-hydroxy-3-oxo-4-cholestenoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NL
SCANS=2646
ADDUCT=[M+H]+
EXACTMASS=430.307757075937
FORMULA=N/A
SPLASH=splash10-01x1-2962200000-844a995579a640042ebf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.36811	1646.3
55.05469	4870.8
57.03383	2388.1
57.07026	4089.1
65.36279	1789.1
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67.05455	13689.8
68.02998	2071.4
69.03368	2883.8
69.07018	18945.2
70.06532	2246.3
71.04934	2820.8
79.05428	10940.1
81.06998	27992.5
83.0491	7155.9
83.08559	7336.9
85.0649	27428.1
86.09644	3249.9
91.05422	5545.1
93.06992	40150.3
95.04908	6556.0
95.08549	36755.5
97.06482	14530.1
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98.09644	2822.6
99.08028	7106.7
101.05972	2710.0
105.06975	21384.1
107.08547	44282.9
108.50349	2307.6
109.06454	8263.8
109.10117	34438.3
111.08028	9066.7
113.05965	18236.5
115.07519	13505.5
117.06973	5244.0
118.08617	33751.3
119.08449	19687.2
121.06461	15583.7
121.10115	18777.2
123.08047	17062.0
123.1169	6738.6
125.09594	16025.7
127.11156	7481.0
131.08534	20058.4
133.10098	23305.0
135.08029	3577.2
135.11719	20853.5
136.06174	2708.5
137.09604	9513.2
139.11188	4331.7
141.09093	7151.5
143.08559	17892.6
145.1012	40839.5
147.08107	2986.0
147.11659	25858.7
149.09595	4583.2
149.13271	13002.2
151.11182	11784.3
155.08479	11151.5
155.10567	4257.1
157.1012	20903.6
159.11678	37309.2
161.09677	4794.5
161.13258	12804.7
163.1113	8522.3
169.10162	13568.4
169.12225	4739.4
171.11697	24435.2
173.09561	5165.8
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175.11177	6724.3
175.14757	4961.3
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181.10124	7578.5
181.12248	12971.3
183.11705	14253.3
184.09595	2476.2
185.13252	19362.9
187.11168	4353.7
187.14819	8646.2
189.12665	3505.4
192.59641	2201.2
193.10258	2470.2
195.11691	8806.9
197.133	11821.8
199.14795	18521.7
201.12691	5355.6
201.16397	10194.9
203.14331	2949.3
207.11765	3051.1
209.13258	10107.1
211.14803	26149.3
213.12682	4713.1
213.16339	14984.8
215.14296	7176.8
215.17934	6842.8
223.14748	11394.2
225.16473	12233.6
227.17914	9996.3
229.1582	10896.5
231.04771	12743.7
231.17435	4437.8
233.15305	3877.1
235.1463	3217.6
237.16403	6186.5
239.17891	8578.2
241.15924	5585.8
241.19562	5133.1
243.17372	7344.4
245.18942	4780.4
247.16884	10769.2
249.1635	4552.7
249.1866	3580.2
251.17912	18980.0
253.19516	44006.6
255.1732	3985.1
255.20976	11649.5
257.18997	5591.8
259.20599	7478.8
265.19501	8475.1
267.17548	4085.5
267.20905	3389.3
269.19003	47403.9
271.20557	84967.1
273.18515	17666.1
273.22128	6106.7
275.2002	2707.3
279.21014	6029.1
281.19199	4576.3
281.22675	7232.0
283.20517	7175.1
283.23761	2930.6
285.22137	2767.7
287.19998	16493.7
289.21686	3644.1
291.21008	7863.3
295.20377	5045.1
297.22214	7599.8
299.23712	7979.6
301.2178	5011.3
303.21173	3194.4
305.22638	2965.7
309.22171	11898.9
313.21664	2457.6
315.23053	5383.6
321.22131	3213.1
323.23758	14009.6
327.23245	19813.4
337.25323	6737.9
339.23117	4484.5
339.2699	2786.7
341.24719	4935.2
345.24304	5074.0
353.24466	2810.1
355.2644	3393.7
359.27444	6410.2
367.30118	4349.0
373.27539	2848.6
377.28381	38183.2
384.05692	2437.9
395.29404	65763.7
413.30508	112270.2
431.16364	6221.1
431.32361	136975.9
432.30392	4724.4
432.35327	5820.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NM
PEPMASS=431.31571
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 36.0365; buddy atomic difference: 4C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NM
SCANS=2647
ADDUCT=[M+H]+
EXACTMASS=430.30840995
FORMULA=N/A
SPLASH=splash10-0032-0797400000-95fd9241f9c0f76981c2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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93.06835	172.0
95.08562	336.0
99.0899	136.0
105.06796	248.0
107.08859	192.0
109.09778	368.0
117.07131	224.0
119.08505	164.0
121.06495	148.0
123.03941	132.0
123.08273	392.0
127.11028	156.0
131.08447	204.0
133.06229	720.0
133.10008	296.0
135.08069	324.0
136.08849	188.0
137.06139	124.0
137.09149	152.0
139.10939	180.0
140.07112	132.0
143.08244	324.0
145.09975	140.0
146.10101	224.0
147.06967	140.0
147.11568	132.0
148.11661	136.0
149.13243	108.0
151.07658	168.0
151.10838	144.0
151.14238	188.0
151.265	120.0
152.16711	216.0
153.05469	144.0
157.10318	152.0
159.11728	336.0
160.12531	216.0
163.14575	216.0
164.27893	136.0
165.12947	132.0
169.10516	136.0
171.12044	208.0
173.12862	156.0
175.11067	148.0
175.1468	248.0
177.09303	216.0
177.12787	128.0
177.15897	132.0
178.16966	208.0
179.15393	172.0
181.17346	168.0
182.10957	152.0
183.11676	412.0
184.22937	144.0
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185.1319	380.0
187.14674	168.0
188.10977	148.0
189.09372	240.0
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190.12962	124.0
191.09958	132.0
191.1418	140.0
193.12154	152.0
194.05472	272.0
195.11595	152.0
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197.13184	252.0
198.13754	184.0
199.14803	328.0
200.45264	168.0
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204.14098	148.0
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207.12901	176.0
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209.13939	220.0
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211.11214	184.0
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213.10049	176.0
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235.10815	124.0
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240.19183	172.0
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241.15947	144.0
241.19582	276.0
243.08031	196.0
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249.17616	132.0
251.17755	680.0
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255.17429	120.0
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255.65138	120.0
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509.22174	160.0
542.00562	124.0
582.01215	108.0
602.00128	92.0
602.01471	84.0
622.03693	268.0
639.99194	192.0
721.30774	124.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NN
PEPMASS=431.31673
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 36.0375); potential ISF/adduct/isotope; spectral match to CCMSLIB00000851497, NCGC00384756-01_C27H42O4_(3beta,5alpha,8xi,9xi,14xi,25S)-3-Hydroxyspirostan-12-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NN
SCANS=2648
ADDUCT=[M+H]+
EXACTMASS=430.309430273774
FORMULA=N/A
SPLASH=splash10-0a5a-3942100000-b7a063dad889f15ad7f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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71.04951	9691.4
71.08621	3362.6
72.08097	9389.2
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74.06074	2656.6
76.02253	1271.5
76.0401	2397.3
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80.17356	1153.4
81.06563	2894.8
81.06996	65794.1
82.07375	1802.6
83.04919	9472.4
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84.04479	1599.8
84.08131	4811.6
85.02887	1978.2
85.06482	18409.1
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86.09646	32933.0
87.02723	1888.6
87.04445	2740.3
91.05418	10187.3
93.0698	30507.6
95.05	7869.8
95.08543	55761.8
96.0898	2129.3
97.06476	16127.6
97.10126	10094.4
99.04488	2815.1
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101.02407	2284.5
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102.0559	1876.6
103.03949	2604.2
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106.05067	3113.6
106.07474	1521.2
107.05025	5430.4
107.08546	53169.9
108.08294	1272.4
108.08995	5668.6
109.06591	6975.0
109.10122	78907.0
110.1051	3157.5
111.04516	2033.7
111.0805	11081.7
111.11767	5322.6
113.06085	6722.0
113.09637	9567.9
115.07639	6864.3
116.07156	5319.3
117.0713	7997.7
119.07771	2120.4
119.08556	32047.0
120.05933	1653.1
120.06586	10310.9
120.08096	11073.6
121.06614	7388.3
121.1012	40216.2
122.10552	2534.2
123.08042	17165.6
123.11673	15875.7
124.06839	2613.3
124.07733	10278.7
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125.08779	2394.5
125.09634	27911.9
126.02338	13837.5
126.0927	5429.8
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128.61871	1495.8
129.05493	10883.1
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131.07169	2733.3
131.07635	1968.3
131.08546	26956.9
132.10342	1694.9
133.06606	1502.8
133.10132	31018.6
134.10585	1996.3
135.08176	5847.3
135.11687	30132.1
137.06122	1885.3
137.09801	11448.6
137.13371	4457.1
138.09282	2223.8
139.07675	2381.9
139.1134	8080.7
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141.09137	12594.8
143.08551	17986.0
143.10854	8708.4
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146.106	1767.5
147.06969	1467.6
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147.11681	34461.1
148.07761	1870.5
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151.07719	2623.0
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153.09235	2044.6
153.12962	1484.6
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156.08946	1539.1
157.10121	27555.3
158.02888	7798.0
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159.08145	2266.5
159.0923	1839.9
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159.11674	48539.2
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162.09195	2588.0
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163.15041	8418.8
165.09201	3279.0
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167.0939	1249.8
167.10796	2889.4
169.09018	2482.1
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171.08313	5656.5
171.10365	3479.7
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172.1221	2160.5
173.09857	6442.0
173.1189	7593.1
173.13496	26529.1
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175.14804	16454.8
177.09209	1676.4
177.13013	8321.9
177.16626	2686.8
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179.14435	1956.6
180.10414	8414.0
181.08734	1776.3
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182.1039	1408.5
183.11694	13703.6
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187.14806	16986.7
188.07272	2458.6
189.11365	1997.2
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191.10927	1937.0
191.14459	2241.3
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193.16096	1787.2
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196.12297	1913.9
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199.14859	21128.8
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203.14484	3021.2
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206.08424	7048.4
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209.13324	11972.6
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433.15903	2398.5
433.25385	3072.9
433.33072	20131.2
447.34686	18247.2
448.35934	5308.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NO
PEPMASS=432.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 36.9608) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NO
SCANS=2649
ADDUCT=[M+H]+
EXACTMASS=431.2327
FORMULA=N/A
SPLASH=splash10-0kuu-3962100000-5048a8e40f8192645655
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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96.0888	2002.6
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277.17899	14846.0
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351.23331	17594.5
353.24713	8850.0
355.22449	4399.8
355.26495	9564.5
356.2684	4736.3
357.24252	5768.0
361.21753	7232.5
361.29117	1885.7
363.15942	6474.9
368.22598	16989.6
369.24417	11431.6
373.2742	2308.6
377.24329	2774.8
377.28464	5313.3
379.22522	18718.7
379.2583	1793.6
379.30457	9107.2
386.23553	8168.8
387.24518	1889.3
395.29745	19648.1
396.21912	10038.6
396.30072	11253.6
397.23575	27332.5
397.31509	18322.0
413.30966	23000.2
414.23093	49155.5
414.31195	11216.6
415.24112	25087.6
415.32007	9364.9
431.27438	9061.2
431.31674	12134.4
432.24106	74073.2
432.31781	5864.2
433.25589	15261.7
433.33344	4467.1
447.34799	11740.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NP
PEPMASS=432.311398
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 37.0322; sirius atomic difference: 3C, 3H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NP
SCANS=2650
ADDUCT=[M+H]+
EXACTMASS=431.304097726308
FORMULA=N/A
SPLASH=splash10-0059-2943100000-40a256f52a5473392644
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.01902	1213.6
55.05481	3525.4
56.89477	1236.0
67.05456	5546.4
69.07031	3643.9
70.06529	1544.9
71.04957	1965.7
79.05443	3629.1
81.0658	2103.4
81.07011	28153.5
83.04928	2826.6
83.08559	7910.0
85.06506	1259.3
86.04314	1562.7
86.09613	1451.2
86.6918	1221.7
91.05432	5019.1
93.06997	8322.0
95.04929	1406.3
95.08552	19970.6
97.0647	3811.0
97.10104	2394.8
99.044	8048.9
105.06979	7674.2
107.04919	2507.9
107.08556	21432.7
107.9602	1300.9
109.06467	8601.9
109.10114	14367.2
111.08013	5975.7
117.06987	3782.4
119.08548	15478.9
121.06484	7587.9
121.10104	14982.7
123.08049	4177.4
123.11668	4670.9
123.78506	1358.8
125.05977	2457.1
126.09062	1472.8
127.03198	3863.1
127.07554	2353.0
128.04016	3746.2
130.06551	1541.1
131.08534	6135.1
133.1012	11882.5
135.08037	21098.7
135.1172	14298.3
137.0972	1397.5
143.08533	3882.6
144.10194	1759.6
145.10136	15492.8
147.08005	9447.3
147.117	16459.8
149.09691	8443.9
149.13266	15844.1
151.07513	1467.0
151.11186	2088.7
155.08531	2671.7
157.1015	9303.5
159.08041	7401.8
159.11682	21971.6
161.09625	8128.5
161.13266	12160.8
163.11111	2185.4
163.1483	26131.2
169.10104	3556.0
171.1172	9385.7
173.09589	12158.0
173.1324	8632.9
175.11189	20875.3
175.14795	4187.3
177.09091	4781.9
177.16373	3444.0
183.11714	5805.2
185.13274	6951.5
187.11165	9738.2
187.14771	5347.6
189.12785	8550.2
189.16327	5004.6
191.14255	1851.2
195.11638	2713.9
197.13174	4045.3
199.11145	3909.6
199.14827	5297.0
201.12767	4402.9
201.16339	5424.4
203.1806	1820.3
205.15797	2362.6
209.13242	1927.6
211.1109	3615.2
211.14798	2994.3
213.1277	3985.2
213.16331	3305.7
215.10548	2093.2
215.17899	6199.9
217.12213	3411.5
223.14787	4780.7
225.12677	3320.5
225.16342	3067.2
227.14487	1784.4
227.17957	33391.5
229.1226	2821.7
229.19446	5972.4
231.17532	1638.4
237.16519	1790.2
239.17926	3302.4
241.15759	2607.6
241.19511	3120.4
245.1911	2008.3
251.14305	4434.0
251.17932	9939.3
253.15808	2015.6
253.19456	8108.7
255.21069	5524.2
257.18924	4541.4
265.19492	1871.5
267.21072	2089.0
269.15445	4669.4
269.18982	19791.9
269.22159	2517.7
271.20544	5328.4
271.23868	3366.4
280.21881	3858.4
281.19473	1429.1
281.2261	8426.1
282.23349	2717.9
293.22546	2703.9
297.18884	1999.0
297.21994	8129.8
298.22964	9591.2
299.23798	4999.1
305.22534	5828.6
309.22345	1810.4
319.24185	3383.4
321.22269	1623.4
323.23676	4496.9
323.27316	1905.4
333.2579	10878.0
335.27176	2260.6
337.25177	6016.7
351.23108	2131.9
351.26865	20551.8
357.62289	1930.4
361.25229	26739.1
361.29132	2534.4
369.24158	3571.3
379.26309	68428.3
397.27286	13910.7
422.33356	1586.9
432.3107	75179.5
433.21893	10174.3
433.31201	1920.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NQ
PEPMASS=432.311263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 37.0321; sirius atomic difference: 3C, 3H, 1N, -1O; buddy atomic difference: 3C, 3H, 1N, -1O); spectral match to CCMSLIB00005464545, GLYCOCHENODEOXYCHOLATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NQ
SCANS=2651
ADDUCT=[M+H]+
EXACTMASS=431.303963039883
FORMULA=N/A
SPLASH=splash10-08ia-4944200000-3855ac6b1492aaeeccc0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.18742	826.1
50.80059	913.1
52.46646	997.3
55.05479	1517.6
57.07033	1143.1
58.18484	1008.5
60.3542	987.9
65.93449	1194.3
67.05457	1544.0
69.07023	2183.7
71.49615	954.9
73.81053	927.7
74.68645	1111.5
75.36509	1085.4
76.03962	23476.5
79.05453	3044.1
81.07016	8527.3
81.10102	988.6
83.08572	1454.5
85.06493	3105.3
85.74679	908.9
89.05981	8898.4
91.89175	1864.5
93.06997	5107.9
95.08573	9142.4
95.42687	1091.4
97.06475	1822.1
97.10142	2136.6
97.54601	1119.0
99.08058	1426.6
105.07015	3384.8
107.08569	8181.1
108.98286	1051.7
109.10138	10873.0
119.08588	5229.5
121.10143	8697.1
123.11718	3471.6
125.0962	2847.4
128.05276	1218.4
131.08586	2543.9
131.11995	1125.8
133.08636	6011.4
133.10144	5211.8
135.08087	1891.0
135.11726	4755.5
137.09686	2055.9
139.07607	1210.7
140.57921	1077.8
145.10158	5581.0
147.11716	8722.6
148.84621	1232.3
149.09618	1919.0
149.13272	8967.2
151.11273	1287.7
157.10121	2311.5
158.08139	11800.7
159.1171	6907.4
161.13271	5215.9
163.11208	2177.0
163.14864	1473.2
168.14134	1271.1
171.11743	2169.9
172.09709	2702.0
173.13286	3210.0
175.1122	3485.6
175.14833	4022.3
177.12808	3289.5
177.16371	1420.2
185.133	1957.8
187.11203	1778.6
187.14873	3934.1
189.12776	2052.2
189.16425	1864.1
191.14331	1859.0
197.13275	1674.2
198.11255	1734.3
199.14861	4052.7
201.16447	10266.3
202.16765	1731.3
203.17947	1815.0
211.14868	2105.9
213.16389	5369.5
215.17998	8560.2
225.16444	3641.2
227.17966	4359.6
229.15923	2968.7
229.19514	4007.3
230.16196	1385.4
231.17467	2502.7
238.14418	1591.9
239.17972	2945.7
241.19519	1953.5
243.17462	3281.0
243.21072	3199.5
251.18036	2091.0
253.16357	1181.0
253.19562	2357.0
257.19003	2152.4
265.19513	1991.4
269.19016	2698.5
271.20627	1415.2
279.21097	2412.3
281.22687	2001.7
295.2421	2353.3
297.22144	3821.4
304.19141	1909.4
305.22699	1698.3
306.2067	2081.5
311.29416	1711.8
321.25812	14127.3
322.26144	5861.1
323.2374	4620.5
331.16776	1143.6
339.26852	19714.9
339.28809	2051.0
340.27216	6133.4
341.24866	4110.7
359.25931	2324.4
361.28833	4068.9
362.29117	1174.1
377.26996	2802.8
379.29944	3586.0
397.31104	1813.8
414.30057	34264.8
415.30157	8057.7
432.31006	2152.9
448.16318	1257.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NR
PEPMASS=432.311397
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 37.0322; sirius atomic difference: 3C, 3H, 1N, -1O; buddy atomic difference: 3C, 3H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NR
SCANS=2652
ADDUCT=[M+H]+
EXACTMASS=431.30409657
FORMULA=N/A
SPLASH=splash10-06r2-0973100000-c6209d1ea97b7bd64380
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.05148	92.0
95.08736	214.0
105.06969	178.0
107.08891	625.0
109.10214	250.0
110.06787	87.0
113.09701	95.0
117.07228	110.0
119.08533	77.0
121.09899	121.0
123.08062	134.0
123.11856	175.0
127.06796	72.0
131.08813	118.0
132.09027	183.0
133.10066	266.0
134.1093	92.0
135.0816	70.0
135.11938	212.0
137.04517	90.0
137.13147	114.0
139.07988	83.0
141.07773	85.0
143.08801	192.0
145.10023	736.0
146.10602	130.0
147.11429	693.0
148.119	143.0
149.09656	202.0
149.13203	168.0
150.134	127.0
155.05644	68.0
157.09796	395.0
158.08211	119.0
159.11502	708.0
160.12039	129.0
161.09837	101.0
161.13173	443.0
163.14984	85.0
168.03177	68.0
169.09947	91.0
171.11769	636.0
172.94344	80.0
173.13118	332.0
175.11086	98.0
175.14752	236.0
176.15167	99.0
177.12924	178.0
181.10399	89.0
183.12024	201.0
185.08954	82.0
185.13158	380.0
186.13649	112.0
187.14941	533.0
189.12836	98.0
189.16103	161.0
193.11078	71.0
195.12056	201.0
196.11234	89.0
197.13196	218.0
198.14024	108.0
199.14809	392.0
200.15884	91.0
201.16411	318.0
202.13852	79.0
203.18114	68.0
207.129	77.0
209.12665	69.0
211.14641	331.0
212.14627	99.0
213.12901	86.0
213.16298	610.0
214.16884	138.0
215.17897	320.0
217.15808	154.0
225.16887	242.0
226.16763	71.0
227.17957	363.0
229.15703	159.0
229.19548	140.0
231.17487	378.0
233.15567	104.0
235.14958	107.0
235.17012	155.0
237.15828	137.0
239.14188	93.0
239.17638	190.0
240.18532	163.0
241.15886	194.0
241.19183	344.0
242.20148	137.0
243.17772	291.0
243.20808	101.0
244.18388	67.0
244.22029	76.0
249.18643	93.0
251.1869	81.0
252.16042	103.0
252.19217	94.0
253.19601	771.0
254.19896	351.0
255.20692	205.0
257.19257	164.0
266.20728	75.0
269.19452	322.0
271.20752	123.0
275.20081	97.0
278.18167	77.0
279.20776	150.0
281.22687	122.0
282.22751	75.0
284.21503	75.0
285.17999	145.0
285.23181	104.0
287.20026	183.0
289.21359	282.0
293.22336	82.0
294.18906	77.0
294.23126	67.0
295.2392	159.0
296.20813	74.0
301.21564	239.0
303.19528	100.0
303.23672	426.0
305.23151	85.0
313.21967	98.0
314.25229	83.0
315.23053	155.0
317.22467	128.0
320.23471	67.0
321.25833	263.0
322.26367	118.0
323.24194	132.0
332.22397	73.0
339.23294	99.0
339.27289	263.0
340.24072	67.0
340.27307	208.0
343.26038	67.0
351.30206	77.0
355.26712	76.0
357.28305	116.0
359.28333	69.0
378.28458	74.0
379.28973	248.0
380.30069	104.0
395.29147	532.0
395.33572	193.0
396.30042	351.0
397.30511	101.0
413.30582	997.0
414.3071	471.0
415.31946	102.0
431.31238	81.0
432.28915	114.0
433.28262	73.0
434.3244	69.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NS
PEPMASS=433.308882
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 38.0297; sirius atomic difference: 7C, 2H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NS
SCANS=2653
ADDUCT=[M+H]+
EXACTMASS=432.30158163475903
FORMULA=N/A
SPLASH=splash10-053s-1931100000-340ed419a31ce8528ccf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.06543	2339.5
79.05458	6948.6
80.83904	1363.1
81.07026	20912.8
83.04951	2555.1
83.08572	12038.8
84.08106	3641.3
85.065	4279.8
86.09676	2226.5
91.05428	10415.7
92.8931	1496.0
93.07015	16737.2
95.0494	2051.6
95.0857	30600.0
97.06505	3241.2
97.1015	2396.3
99.08066	1903.8
105.07003	23834.6
107.04939	2072.1
107.08575	36734.1
109.06502	4804.8
109.10134	24382.1
111.08076	2362.7
111.11712	1558.0
117.07026	5109.8
119.08572	38025.6
121.04019	1404.6
121.10149	23490.3
123.04156	1654.8
123.08119	2810.9
123.11687	9386.7
125.09615	3328.3
126.0919	3346.5
128.06285	1617.7
129.07013	4185.2
131.08583	18370.9
131.66573	1549.1
133.10144	31159.7
135.11737	10062.0
137.09593	2053.0
137.1321	1948.4
141.06958	2770.5
142.07806	2702.0
143.08594	14999.6
145.10136	36753.0
147.07993	2800.9
147.11705	19942.8
149.1328	6275.7
151.07541	2112.4
151.11111	1510.9
153.09088	1644.5
155.08574	6784.7
156.093	2682.9
157.10139	19201.2
158.1091	2562.1
159.0811	2511.7
159.1172	33751.5
160.1127	5048.4
161.09613	3859.9
161.13283	14679.5
163.07474	2129.4
163.11189	3557.4
163.14841	6198.9
169.10162	11702.1
170.10907	5029.5
171.11708	22534.2
173.09651	2595.3
173.1328	26620.8
175.11177	2621.6
175.1488	14993.1
177.16429	2995.4
181.10121	3626.1
183.11736	12151.3
184.12509	3855.5
185.1326	16483.8
187.11177	2130.5
187.13174	1700.8
187.14848	35330.5
189.16434	8572.7
193.10165	2203.8
193.15915	1928.7
195.11726	9090.7
196.1259	1805.2
197.13255	17541.5
198.14087	2057.1
199.11281	1736.1
199.13025	1831.3
199.14847	33093.3
200.10722	2401.4
201.12769	2631.7
201.16415	27106.9
203.10663	1932.7
203.14418	2037.9
203.1799	3788.3
207.11719	2923.0
209.1322	5836.8
211.14877	11584.1
213.12729	1841.8
213.16406	21590.3
215.14311	4368.2
215.17932	6935.8
217.15883	3259.2
219.13962	1906.8
223.14822	6282.5
225.16425	8571.0
227.17963	5008.6
228.10062	1958.7
229.15851	3538.8
229.19435	2101.9
231.13792	2584.5
235.14838	2475.6
237.16321	2651.2
239.14481	2033.0
239.1796	4415.0
241.16022	2338.9
241.19476	4658.8
243.17297	1829.2
245.15378	2949.0
247.14766	2015.3
248.07452	6203.9
249.16432	3362.5
251.18018	20359.4
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255.21117	1833.4
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271.20639	4953.3
277.19336	2202.8
279.21088	9847.5
281.19153	1742.5
281.2258	4998.6
283.20621	2623.1
287.20041	6282.4
291.2095	2860.8
297.18753	1610.7
297.22131	5851.8
305.22653	2414.4
308.09506	20811.1
309.09677	2323.1
317.22311	2702.1
319.24176	2228.4
323.23633	3388.1
325.21707	3984.9
335.23547	2147.1
337.2168	1836.6
339.23212	2505.9
357.27902	4135.7
361.28983	7769.2
363.82092	1789.5
364.81857	1720.1
374.30377	6702.4
377.24893	3493.2
379.30051	20700.9
387.30548	16268.5
389.32007	2007.7
392.31592	6649.1
397.31305	13778.7
405.31552	9416.4
405.42383	1784.3
415.31454	10453.5
433.2149	10515.5
433.26031	7308.1
433.30994	104653.1
451.32083	2902.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NT
PEPMASS=433.324524
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NT
SCANS=2654
ADDUCT=[M+H]+
EXACTMASS=432.31722375
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NU
PEPMASS=433.327492
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 38.0483; sirius atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NU
SCANS=2655
ADDUCT=[M+H]+
EXACTMASS=432.32019155
FORMULA=N/A
SPLASH=splash10-002k-1985100000-1eec33d908fb4548f240
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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431.28931	240.0
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432.18167	256.0
432.23953	136.0
432.31415	196.0
433.24506	356.0
433.33444	124.0
434.27496	96.0
434.33533	176.0
435.2511	176.0
435.30728	424.0
435.34668	208.0
446.186	208.0
447.22787	144.0
449.1257	164.0
453.27188	232.0
455.27579	180.0
457.1821	164.0
457.2756	208.0
460.06821	196.0
464.13602	180.0
489.36282	136.0
490.97791	128.0
500.40408	240.0
504.12823	196.0
511.03363	120.0
528.23309	120.0
555.31995	140.0
580.29865	232.0
604.3551	132.0
609.30548	136.0
609.42328	188.0
657.50177	152.0
734.64648	128.0
787.84662	276.0
868.87628	224.0
1181.75342	200.0
1186.88379	260.0
1190.39258	120.0
1262.55225	256.0
1298.26331	280.0
1317.09631	184.0
1329.19922	260.0
1396.43921	216.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NV
PEPMASS=433.329715
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 38.0505; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NV
SCANS=2656
ADDUCT=[M+H]+
EXACTMASS=432.322415012009
FORMULA=N/A
SPLASH=splash10-05aj-4951200000-d3a2b7ea53b39e076626
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05276	1054.6
55.05506	7314.1
57.03425	2231.8
57.07061	1112.2
59.04998	1215.0
60.04492	1195.1
63.6583	982.6
67.05456	14032.5
69.07014	32844.4
70.06597	6364.3
71.05003	5560.4
71.08626	4481.2
72.08158	5895.8
74.06075	1581.3
79.05449	11401.1
81.06571	3286.2
81.06998	65569.6
82.07391	2817.9
83.04993	6463.1
83.08568	11401.9
84.08146	2239.9
85.0649	21036.0
86.09648	9694.2
87.04462	3050.1
88.03997	2048.8
89.0603	1242.7
91.0551	7993.0
93.06993	22395.6
94.07465	1143.3
95.04983	2888.5
95.08549	32339.7
96.08974	2278.8
97.06485	13208.6
97.10123	9953.8
99.0804	65160.0
100.07903	1248.7
100.08493	5311.2
101.06105	5710.4
102.05513	1196.6
105.07105	19941.4
107.0501	2532.5
107.0867	44230.7
108.09001	2974.0
109.06567	2549.3
109.10123	32144.3
110.10539	2530.9
111.08157	2799.5
111.11818	2229.0
113.06084	8896.5
113.09048	1246.7
113.09734	5486.5
114.05661	1326.6
115.07547	16614.2
116.07174	3098.9
117.07085	4993.8
119.08559	20882.8
120.0671	1642.8
120.08219	5884.7
120.08973	1999.8
121.06605	2952.5
121.10124	30862.7
122.10558	2591.7
123.08202	7057.6
123.11711	12271.3
124.0773	5966.5
125.061	2692.4
125.08773	1944.6
125.09615	16237.5
126.02352	7191.3
126.10087	1686.4
127.11346	10100.8
127.46576	1474.9
129.07121	1454.1
129.09225	1417.0
130.08714	1722.1
131.08604	14888.0
133.10124	29810.6
134.10582	3069.8
135.08095	3948.4
135.11687	24836.6
136.07689	1479.5
137.06116	2588.5
137.09726	4143.8
137.13371	2599.1
139.07675	1554.6
139.11342	6373.7
141.09291	5339.3
143.08575	10083.3
143.10667	9221.9
145.10136	37309.5
146.10582	2731.9
147.11697	34838.2
148.07739	1803.5
148.12239	5761.5
149.09749	2014.6
149.13275	21164.5
150.13742	1857.7
151.07713	1915.3
151.11374	12133.0
155.07373	1191.4
155.08682	1532.0
155.10815	2133.3
157.1012	12609.6
159.10422	6849.6
159.11887	33786.6
160.12225	6208.0
161.09813	1401.6
161.1326	30316.8
162.1377	2133.0
163.11383	7626.1
163.1503	11199.1
165.09308	6667.8
165.12993	7181.7
166.08842	6236.6
167.07243	2412.5
169.10338	7048.1
170.10774	1592.8
171.06435	1181.6
171.11682	13312.4
172.12173	2573.6
173.0997	1745.0
173.13263	25719.4
174.13811	2818.5
175.11447	2645.0
175.14816	23037.5
176.15329	2407.9
177.13013	6103.7
177.16534	1961.0
179.10733	1679.8
180.10347	1766.9
181.05177	1970.6
183.11871	3455.6
185.13258	11034.7
187.14839	13338.1
188.15358	1785.7
189.13002	1887.6
189.16658	6239.7
191.14461	1688.7
193.12419	2301.1
195.11961	1270.0
197.13553	8466.2
198.14038	1488.1
199.14819	16444.2
200.15413	2122.7
201.16414	15563.6
202.16893	1265.4
203.10976	2089.2
203.1467	1593.8
203.18137	3026.5
205.16074	2003.7
209.13493	2808.5
211.149	10088.1
213.16389	17914.2
214.16949	1709.8
215.14693	1630.7
215.17979	9279.5
217.16145	2643.4
219.17761	2150.7
221.13443	1482.0
221.15623	5074.3
223.15036	2652.2
225.16653	7186.2
227.17938	14318.4
228.18484	1796.9
229.11032	1653.6
229.16071	4402.4
229.19868	2095.4
231.17769	5059.3
237.16719	1809.7
239.17902	11421.6
240.10847	2844.1
240.1857	2055.6
241.1993	7298.2
245.1931	1864.9
246.16386	1750.8
251.17906	10370.3
253.19485	34337.4
254.19859	11436.7
255.18109	4933.1
255.2104	55055.6
256.21423	13532.4
257.18997	15732.2
257.21872	1364.0
265.19608	2393.1
267.21387	2276.1
269.19211	2405.0
271.20505	58403.6
272.20822	12090.9
273.19147	4704.5
273.22064	39419.0
274.22977	6681.5
275.2037	1755.1
281.23047	4939.7
283.21115	2218.7
283.24091	16000.8
284.24786	2166.5
285.22763	1938.2
285.26126	5428.0
287.20447	1794.6
289.21536	22116.1
290.22241	2524.1
299.24081	3018.6
301.15482	2204.1
301.25699	17309.7
302.25775	2855.4
305.22766	2141.9
309.12457	2070.4
310.13196	2935.6
311.24176	1852.0
321.263	5022.2
322.26459	1408.3
323.24152	2885.9
338.71823	1607.1
339.2728	5129.8
340.27463	1799.6
341.25122	1941.2
353.17984	1849.5
361.29419	6823.1
362.29514	2253.7
367.3056	1678.0
379.29837	20269.5
380.30463	8619.9
381.31961	2827.1
385.31558	2742.3
390.36087	1552.9
397.31024	39369.1
398.31409	13671.0
399.32706	11213.1
415.24176	2276.9
415.3222	36519.2
416.32611	12520.2
417.33704	20591.7
432.25031	1840.6
432.33231	1684.0
433.25067	3065.2
433.27457	3470.4
433.33218	76771.2
434.25223	2302.9
434.28281	2430.0
434.33514	30110.1
435.34729	2994.7
447.34772	15734.0
448.35883	5650.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NW
PEPMASS=433.332319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 38.0531; sirius atomic difference: 4C, 6H, -1O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465500, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NW
SCANS=2658
ADDUCT=[M+H]+
EXACTMASS=432.325019491861
FORMULA=N/A
SPLASH=splash10-0002-2954200000-9e32c9c9473e8d53b397
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.04791	683.8
55.055	16977.6
57.03428	992.2
57.07065	2848.1
58.04978	791.7
61.25866	712.6
67.05489	25357.4
67.05824	1454.8
68.05824	1042.8
69.0705	17694.9
69.75008	3907.8
69.75417	2663.1
70.06581	4805.6
71.04979	4496.4
71.08596	1211.7
72.08136	3105.0
72.08582	678.4
76.03994	7270.8
77.03941	931.0
79.05489	9451.0
81.03413	3321.5
81.07047	56271.9
82.07392	1660.6
83.04964	8317.2
83.0861	31891.5
84.08136	4808.7
84.08942	2689.4
85.02856	1003.0
85.06528	12129.3
86.06026	771.4
86.09695	3191.0
87.04487	948.7
88.02197	9491.7
89.06004	1677.7
91.05442	5819.2
92.77267	702.3
93.07039	27752.3
94.07386	1042.1
95.04949	1431.2
95.08597	56723.6
96.08927	4181.2
96.1702	729.3
97.06519	6452.1
97.10156	10603.4
98.98436	1080.1
99.04462	705.0
99.08083	7252.2
101.06007	11077.4
105.07021	18554.5
107.04959	1746.7
107.08582	28624.5
108.08138	3770.4
108.08943	1237.1
109.06506	3601.1
109.10148	81003.3
110.10468	5821.2
111.08064	5458.5
111.1171	3336.6
113.09641	3672.2
114.05553	909.3
115.07553	5398.6
117.05522	802.0
117.07003	4123.8
118.08661	911.6
119.08566	32110.5
120.08098	3341.0
120.08913	1592.7
121.02929	842.6
121.06499	5986.2
121.10139	34403.6
121.11011	1374.1
122.10473	3759.7
123.08046	4617.1
123.11697	16773.3
124.07611	1815.0
124.12061	850.0
125.05932	1073.1
125.0964	8693.4
126.09153	16569.0
126.09969	1344.0
127.03902	1510.3
127.07557	993.6
127.11176	5078.2
129.06999	5247.0
129.09102	3343.1
129.12788	736.8
131.08566	16113.9
132.08897	1067.9
133.06512	1880.6
133.08621	1040.3
133.10123	20992.7
134.02724	29385.2
134.10469	1476.3
135.08052	4512.2
135.11691	19416.4
135.33319	793.1
136.02225	1073.6
136.07481	826.9
136.09686	995.9
136.12007	1682.2
137.04507	1427.4
137.09619	3500.5
137.13248	1848.8
139.03914	801.7
139.05038	4201.2
139.11182	3811.6
141.06964	1149.5
141.09109	3484.0
143.08562	40806.5
143.1067	4512.9
144.08891	3669.4
144.10039	1037.8
145.1012	132801.5
146.10455	10209.3
147.08025	1481.6
147.11681	20005.2
148.12047	1880.2
149.05995	824.5
149.09587	1808.7
149.1326	19659.4
150.09129	3561.8
151.11157	3258.1
155.08548	8556.2
156.09111	892.2
157.10109	28630.8
157.12096	1015.2
158.0806	2679.5
158.10466	3440.3
159.08049	1272.7
159.11682	49072.8
160.12062	5718.1
161.09596	8242.8
161.13248	19749.2
162.09097	1576.6
162.1122	6953.1
162.13539	1308.7
163.0751	1349.5
163.11159	9722.0
163.14807	8412.6
164.07031	1382.6
164.11563	981.7
165.09067	1145.6
165.12733	5483.9
166.08624	5392.8
168.10207	15041.1
169.10112	74484.2
170.10445	8843.3
171.11682	65643.5
172.12051	7914.3
173.09668	4172.5
173.13252	29907.2
174.13603	3958.5
175.07544	910.5
175.1118	7636.7
175.1481	8933.9
177.09076	1037.1
177.12737	3831.6
177.16393	1318.0
180.10185	16793.7
181.10118	6965.8
182.10896	915.6
183.11682	32834.0
184.12033	4641.7
185.09721	1480.7
185.13249	23828.8
186.13568	3414.8
187.11179	3757.5
187.14801	11549.6
188.15147	1058.6
189.1274	4760.5
189.16351	6915.2
191.10681	889.8
191.14319	4003.0
194.11932	823.1
195.11696	18050.8
196.12122	3988.5
197.13257	40429.5
198.13515	5577.8
199.14804	27010.7
200.15105	2885.0
201.12715	4438.7
201.16359	17639.7
202.1678	1651.0
203.1433	3857.2
203.17905	3928.4
205.15875	1288.9
207.11716	1056.9
207.17456	1013.6
208.06081	895.2
209.13275	20371.3
210.13786	3599.2
211.14827	30457.8
212.15135	5381.7
213.16364	32093.1
214.16727	6070.5
215.1436	7783.0
215.17841	8893.2
216.18242	1749.7
217.15897	12479.2
218.16158	1443.5
219.13742	1218.8
219.17438	3868.0
220.09689	990.9
221.13264	3041.3
221.15335	1229.2
223.14819	21724.5
224.15239	1946.9
225.1638	53446.1
226.16699	9318.0
226.71429	811.0
227.14403	1463.1
227.1794	14079.4
228.18263	1824.7
229.15857	11450.8
229.19481	1571.2
230.16328	1654.3
231.17445	11747.4
235.1487	1521.0
235.16957	5392.8
237.16362	7187.4
237.18413	3072.0
238.16772	1327.0
239.17964	13781.4
240.18398	1920.9
241.15785	1535.8
241.19505	10643.1
242.19925	1410.4
243.17458	7387.3
243.21089	4112.9
245.19032	3187.1
247.1685	1321.0
248.20488	913.0
249.1638	7663.0
249.18559	1226.3
250.16794	1076.0
251.17932	115405.0
252.18303	23572.9
253.19492	46150.0
254.19836	7867.6
255.17574	1728.6
255.21042	6959.5
256.21365	1052.0
257.18961	4635.8
257.22458	845.4
259.16867	924.7
259.20584	1822.4
261.18503	1105.2
263.17941	3687.3
265.19495	11400.3
266.19922	1789.2
267.21017	7262.0
268.21417	1681.7
269.18988	19381.2
269.22574	2994.3
270.19379	4741.1
271.20535	23452.9
272.20929	5416.3
273.2207	4059.8
274.22513	1327.7
275.17545	1711.8
275.20193	1307.2
277.19254	1418.8
279.21008	20688.9
279.23804	1109.4
280.2142	5658.6
281.19553	1203.8
281.22543	8237.2
282.23117	1329.5
283.20575	4417.6
283.24136	3335.8
285.22202	3774.9
287.19974	8713.6
288.2038	1484.8
289.21576	10878.8
290.21878	3230.9
291.21149	1147.8
293.18582	2998.7
293.22549	3685.9
295.242	1465.9
297.22128	56481.5
298.22574	10680.5
299.237	4635.8
301.21753	1009.2
303.23135	4366.5
305.22577	6714.1
306.22772	941.1
307.24164	1160.4
308.18454	7939.1
309.12012	14261.4
309.18579	1200.4
309.22131	3071.4
311.23764	7767.6
312.23981	1076.8
314.22046	962.1
315.23181	45520.8
316.23486	9378.7
319.24036	4081.9
321.25723	4213.4
323.23645	11250.9
324.24072	1843.2
325.25223	1424.7
327.23349	1233.9
329.24808	8284.8
330.24973	1180.5
337.25342	5533.3
338.25586	1530.4
339.26843	7238.0
340.27151	1253.1
341.24615	9223.6
342.25027	1903.7
343.26288	1802.4
344.26291	1594.2
349.289	1800.4
351.26761	1371.8
351.30499	960.4
355.26315	5288.0
356.26715	1168.5
361.28897	17608.8
362.2926	5010.6
367.30005	4664.7
379.29977	91601.1
380.30273	23864.9
385.30908	4088.3
386.31305	1609.2
396.29947	4257.2
397.31039	253088.8
398.31366	67293.5
414.29572	13656.9
414.34344	5175.5
415.32092	112687.2
416.32465	30834.2
429.23389	971.0
432.2298	3469.8
432.27875	5096.7
432.34225	6244.6
433.16855	1595.8
433.21289	3939.3
433.26099	9925.1
433.33264	75748.2
434.22015	7940.3
434.33716	21709.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NX
PEPMASS=433.334596
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 38.0554; sirius atomic difference: 4C, 6H, -1O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465500, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NX
SCANS=2659
ADDUCT=[M+H]+
EXACTMASS=432.327296134451
FORMULA=N/A
SPLASH=splash10-05mk-2933100000-4629d58d432dd6009673
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05474	13213.8
57.03418	1251.4
57.07042	6492.3
58.06422	1291.3
59.04966	1783.6
59.73273	1136.4
61.00151	1048.0
67.05464	23546.1
69.03391	1827.8
69.07025	29522.7
71.04957	2948.3
71.0858	5115.2
78.08234	1090.1
79.05461	8173.2
81.07008	61155.6
82.07355	3171.6
82.25697	1069.4
82.38394	1262.7
83.04943	2018.6
83.08577	19860.0
85.0649	23093.6
85.10128	1901.6
86.0604	1864.2
87.04423	1892.3
91.05401	9605.3
91.21965	1260.2
93.07005	28900.7
94.07384	1430.0
95.04935	2486.2
95.08564	51742.2
96.08891	4864.4
97.0647	10378.1
97.10125	11605.0
99.04434	2224.8
99.08063	17085.9
101.05972	7331.4
105.06998	28989.1
106.07323	1113.1
107.04894	1738.7
107.08562	47783.8
108.08907	5782.8
109.06488	2979.7
109.1013	96585.4
110.10458	9752.8
111.0806	7368.7
111.11697	1644.3
113.09628	5980.0
115.07563	2442.0
117.06988	2657.4
118.07299	1657.2
119.0779	2117.8
119.08566	32325.8
120.08897	2068.8
121.06522	5210.1
121.10127	39521.6
122.10433	5405.2
123.08057	10485.9
123.11671	15626.5
125.05999	1869.9
125.09621	21797.7
126.09139	2529.5
127.11178	19189.3
129.07014	5124.9
129.09088	1422.2
131.08578	14413.2
132.08879	2071.6
133.065	1541.7
133.10132	32083.7
134.10458	7246.7
135.08047	9086.3
135.11684	29853.3
136.12039	2676.4
137.0963	6625.5
137.13257	3225.9
139.07553	3253.2
139.11156	2613.5
141.09123	3080.0
143.08589	18124.6
143.10684	9475.6
145.10135	44960.8
146.1046	3036.1
147.08084	2589.7
147.11682	30280.0
148.12053	7818.4
149.09607	11884.1
149.13272	20546.1
150.09912	1446.9
150.1358	1601.0
151.11223	8782.7
152.11557	1752.4
153.09201	4112.1
153.12796	5333.3
155.08568	7579.3
157.10139	26814.7
158.10512	1526.0
159.08054	1486.2
159.10388	1936.9
159.11696	40819.6
160.1203	6675.7
161.09647	8353.9
161.13258	26075.4
162.13606	5854.5
163.11183	12340.0
163.14876	10871.6
164.11543	1875.3
165.09081	1597.8
165.12747	7516.4
167.10721	4961.8
167.14304	1494.2
169.10153	13449.3
170.74628	1204.7
171.11696	23397.0
172.12044	2342.8
173.09668	2620.3
173.11806	2287.0
173.13257	26583.2
174.13676	5257.5
175.11186	12076.7
175.14824	10820.6
176.15186	2431.2
177.09195	2356.7
177.12752	6450.9
177.16487	1388.7
179.10672	2049.8
179.14168	1958.5
180.1024	1381.8
181.10199	1950.9
181.1223	5738.3
183.11731	16141.2
183.13254	1846.0
184.12155	1610.0
185.11795	2021.6
185.13278	18855.2
186.13687	2070.5
187.11165	3120.5
187.14883	13516.4
188.15274	1419.8
189.09152	1480.6
189.11182	2157.3
189.12758	3180.9
189.16336	7640.0
191.10664	2807.9
191.14319	2970.7
193.12257	6039.9
195.117	7952.4
195.13696	2316.0
197.13229	21693.2
198.13603	2498.4
199.11253	2156.6
199.13177	2404.6
199.14822	20678.3
200.15088	2888.2
201.1277	5562.6
201.16391	12016.1
203.14371	5496.6
203.1794	6030.8
205.12283	1649.6
205.15863	1878.9
207.1384	7169.4
209.11717	4575.2
209.13318	8036.4
209.15227	2011.5
211.14835	18204.3
212.15224	2820.2
213.12837	2633.9
213.16385	23549.1
214.16676	2727.2
215.14346	6509.5
215.17931	13200.2
216.14745	1772.2
216.18372	1580.9
217.15858	5669.9
219.13797	1679.9
221.15266	2663.2
223.14873	5787.1
225.16441	16691.6
226.16711	1629.3
227.12689	5065.1
227.17943	12858.2
228.18227	1424.2
229.15942	6570.6
229.19449	2349.1
231.175	5293.1
232.17978	2815.7
233.15462	2872.2
233.19058	1866.7
237.16449	2651.4
238.16742	2881.4
239.18019	9959.8
241.15881	2199.4
241.19577	5120.1
243.17535	2634.3
243.21031	1857.9
244.21672	1370.9
245.19196	1768.8
247.16957	2210.2
249.16273	2030.6
251.17967	20041.5
252.18462	5730.3
253.19484	38826.7
254.20049	10028.7
255.1745	2369.9
255.21028	11155.6
256.21368	2533.2
257.18994	2154.1
259.16858	2405.5
265.19519	3101.2
267.17358	2095.6
267.21085	2417.1
268.17993	1506.8
268.21378	1691.9
269.19009	17455.3
269.22351	1842.2
270.19342	2289.8
271.17688	2358.0
271.2052	20862.2
272.20923	5463.0
273.22083	2882.9
277.18164	1866.4
279.20917	10140.0
280.21713	1464.4
281.22592	9101.7
282.23035	2206.9
283.20688	2149.7
285.18781	1544.6
285.22076	7454.5
287.19968	10865.9
288.20218	1549.9
289.21634	8359.9
291.21005	1591.1
293.17984	1425.7
293.22345	2314.1
297.22031	9326.6
297.25272	1739.2
298.2225	2206.3
299.23413	4106.0
303.23074	2100.5
305.22504	4816.4
307.24384	2835.8
311.2348	1685.0
313.2522	1868.7
315.22971	4641.3
319.2413	6737.9
323.23752	5369.2
324.23969	1999.5
325.25357	3085.0
326.15793	2233.3
337.25275	9006.1
338.2554	1480.3
339.26935	5039.6
343.26364	2191.1
351.30569	2326.9
355.26337	16270.3
356.26642	6558.4
361.20395	1781.5
361.28894	18224.9
362.29303	6272.8
373.27405	3021.8
378.28674	1996.7
379.21887	2840.0
379.30017	95513.9
380.30304	30391.9
381.23901	1940.5
390.31061	4914.8
396.2998	5549.2
397.31204	96267.6
398.31567	28038.8
399.25281	1755.3
414.31021	18659.0
415.32257	98426.1
416.27988	1670.5
416.32605	33895.9
432.28052	7638.0
432.32718	2586.5
433.21823	7962.0
433.33817	28136.4
434.34335	9530.7
447.34851	9036.9
448.35178	2176.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NY
PEPMASS=433.335663
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 38.0565; sirius atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NY
SCANS=2660
ADDUCT=[M+H]+
EXACTMASS=432.328362841797
FORMULA=N/A
SPLASH=splash10-08gj-3953200000-b491b20eba10d00d0eda
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.53905	1099.5
51.05752	1065.4
55.01863	1807.0
55.05503	26757.3
56.05032	5560.3
56.0584	1794.1
57.03425	2760.0
57.07061	10094.3
59.04996	1604.2
61.02931	1148.9
62.06086	11657.5
67.05495	31835.7
68.05831	1751.1
69.03414	2519.9
69.07057	43247.5
69.7942	6310.6
69.79834	2347.0
70.06587	8575.8
71.04967	8922.8
71.08623	6483.6
72.08154	6220.2
76.03662	1213.4
76.03991	77362.6
77.03917	1469.7
77.04359	1708.6
79.05471	22302.6
81.06559	2253.6
81.07049	103768.3
81.07539	1256.0
82.07396	7434.9
83.04985	15308.9
83.08606	43227.6
84.08135	8145.3
84.08936	1588.8
85.02895	5573.1
85.06532	34271.1
85.10205	1730.6
86.06892	1517.0
86.09698	14717.3
87.04469	6815.8
88.02203	47227.8
88.03975	1589.6
89.0602	12837.1
90.01791	1948.6
91.05447	15271.7
93.07038	47691.1
94.07367	2540.0
95.04968	3000.4
95.07983	2649.4
95.08599	81430.6
96.08923	5652.8
97.06533	16400.4
97.10165	18315.5
98.0605	1569.5
99.04452	2357.2
99.08081	24490.6
101.0602	15206.1
102.05527	2314.9
105.06471	1432.4
105.07029	41533.2
106.07353	3095.4
107.04939	5373.9
107.08591	68594.1
108.08196	3811.3
108.08926	7018.6
109.06537	11981.8
109.0955	2167.5
109.10151	107607.1
110.06028	2256.0
110.07162	1516.5
110.10482	9290.0
111.04446	6200.6
111.08068	13869.4
111.11716	3205.4
112.07608	2740.5
112.08425	1164.3
113.05991	2947.2
113.09634	28533.7
114.05487	1756.3
114.09964	1582.0
115.03917	1939.0
115.07594	2685.5
116.07082	1882.7
117.07005	11844.5
118.08684	2274.8
119.08581	46633.0
120.08107	9450.0
120.08866	2191.5
121.03999	2424.7
121.06505	11870.3
121.09322	1352.1
121.1014	63257.3
122.06055	1445.2
122.10471	7201.3
123.04418	1374.8
123.08055	14056.5
123.11707	25743.1
124.07607	5708.1
124.08395	1701.3
124.12045	4882.7
125.05949	2121.3
125.09621	18226.6
125.13297	1345.3
126.09156	27210.3
126.09974	2641.4
127.03932	1348.3
127.07552	5177.1
127.09483	1896.9
127.11182	16502.0
128.07103	2160.6
128.10728	1337.9
129.0547	1417.0
129.06993	6901.2
130.0652	1941.2
131.07042	1378.7
131.08569	35156.8
132.08904	2678.8
132.10181	2956.4
133.06491	2556.0
133.08597	6915.9
133.10123	48155.1
134.02719	133818.6
134.09593	1385.6
134.10469	6493.0
135.03046	5159.6
135.08073	15754.2
135.11694	64492.3
136.02333	5769.4
136.06235	3121.6
136.08467	1440.6
136.12047	6854.1
137.04584	8285.7
137.0601	2149.9
137.09647	9583.7
137.13297	9462.9
139.05005	14135.1
139.07501	10690.9
139.11195	7488.0
140.10703	2382.2
141.09128	9940.3
143.08577	19227.2
143.10718	4711.2
144.04446	60693.4
144.08073	9335.7
145.04787	5873.3
145.0925	2086.2
145.10132	61053.9
146.02704	2259.8
146.08163	1420.0
146.10464	8430.0
147.08037	7296.5
147.11687	65430.3
148.07549	2687.6
148.12042	6308.8
149.09604	20546.3
149.1326	43160.3
150.09103	2572.2
150.13583	2538.0
151.0755	5843.3
151.11224	9419.6
151.14838	1895.3
153.0909	7177.7
153.12732	1766.4
155.08539	11013.1
155.10648	2037.8
156.06487	2133.0
157.1013	33060.3
158.08128	38387.5
158.10509	5509.3
159.08115	2907.5
159.11691	57295.1
160.12067	7470.4
161.09607	11802.7
161.13266	54012.8
162.09128	13586.9
162.13626	8044.9
163.07533	2866.9
163.11143	15591.8
163.14835	29953.7
164.07103	1743.4
164.15182	2324.3
165.09119	7908.8
165.12756	7980.1
166.08644	6594.0
167.07008	2099.2
167.08595	1379.7
167.10619	4391.2
168.10193	15647.5
169.10161	25005.8
170.10512	1888.3
171.11679	34430.9
172.09717	6609.2
172.121	6732.8
173.0966	9672.9
173.13249	38375.8
174.13638	7673.6
175.07562	1524.5
175.11157	19363.5
175.14822	30847.9
176.11644	1919.3
176.15245	5741.9
177.09111	2088.5
177.12738	18807.8
177.16438	9031.9
178.13075	2023.1
178.16782	1514.4
179.10663	5558.6
179.14354	5782.0
180.10167	13076.5
181.10242	10609.4
181.12228	2984.7
183.11693	16782.2
184.09706	2593.1
184.12016	2169.4
185.09671	2064.7
185.13249	29631.5
186.13637	6867.0
187.11267	9175.8
187.14841	34278.1
188.11559	1381.7
188.15204	5496.3
189.09082	2219.7
189.12746	14617.5
189.16364	16562.1
190.13141	2168.1
190.16757	2194.0
191.10718	8029.4
191.14316	15890.7
192.14633	1342.2
193.08513	2031.8
193.10179	2055.6
193.1226	7234.9
193.16023	2624.4
194.11789	2902.6
195.11743	11018.2
195.13702	2861.3
197.11647	2114.6
197.13278	27888.3
198.11266	2752.4
198.13606	5248.6
199.11182	5184.0
199.14821	34743.3
200.12891	1622.4
200.15221	6600.7
201.12778	12987.3
201.16403	53583.4
202.1675	11376.2
203.14307	15356.8
203.17924	11214.8
204.18245	1801.5
205.10524	1382.1
205.12308	5245.7
205.15883	9232.6
206.16225	1709.8
207.11926	1868.1
207.13799	7304.4
208.05878	1244.3
209.11592	2084.1
209.1328	16370.6
209.1523	2524.7
211.11452	1673.0
211.14836	46161.9
212.12971	1710.0
212.15225	6983.2
213.1288	6556.8
213.16388	81288.7
214.16713	15246.5
215.14424	14074.9
215.17963	45227.7
216.183	11313.4
217.12233	3041.8
217.1586	13198.6
217.19485	5128.5
219.13715	4205.8
219.17491	5032.8
221.1338	1706.9
221.15396	2436.2
223.14804	10325.6
223.16791	2395.7
224.15182	2525.1
225.12769	1875.0
225.16411	27935.6
226.14549	1604.0
226.16693	6555.5
227.14403	5879.7
227.17957	28082.7
228.18259	5820.7
229.1588	25449.3
229.19472	21835.7
230.16202	5764.7
230.19827	2896.6
231.13811	7677.6
231.1741	29090.0
232.13989	1504.6
232.17786	2421.9
233.15315	2057.2
233.19	1621.7
233.56886	1728.2
235.14873	2685.0
235.16962	6034.5
237.164	10916.2
238.14322	5674.6
238.16649	2178.7
239.14186	1619.4
239.17958	17682.3
240.18134	2550.9
241.15871	6125.1
241.19476	18633.2
242.12064	1469.9
242.19853	3159.0
243.13808	1679.5
243.17435	18714.1
243.21095	16785.0
244.17793	2718.8
244.2146	2600.4
245.15396	6084.8
245.18915	7428.7
247.16899	2831.4
249.16415	4090.2
249.18619	2567.8
251.11871	6997.4
251.17932	26898.6
252.15929	4948.5
252.18373	7193.5
253.13409	1942.3
253.15958	2230.6
253.19487	30473.2
254.19862	9748.8
255.17482	13199.9
255.21121	14548.5
256.17862	1658.3
256.21494	5617.0
257.18994	10599.5
257.22519	1605.3
259.17142	4879.0
259.20468	2723.2
263.1796	5160.7
264.15918	1871.0
265.19485	10413.0
266.17368	5542.7
266.19989	2098.1
267.17557	5820.3
267.21146	7213.0
268.1792	2027.4
269.19009	13570.5
269.22559	5382.0
270.19391	4906.5
271.06088	3083.2
271.14444	2847.0
271.17645	2064.8
271.20596	19001.9
272.20908	5807.0
273.1575	1990.5
273.18515	46347.5
273.22073	10722.1
274.18774	8590.9
274.22174	2115.8
275.17566	7930.8
275.20248	2312.3
277.18225	1643.2
277.2175	2993.6
278.17688	2640.2
279.20871	11590.3
280.18973	2554.5
280.21548	2680.5
281.19467	2325.4
281.22617	12846.1
282.2301	2449.6
283.17215	9408.1
283.20627	5115.2
283.24207	5598.7
285.08676	2026.4
285.18759	2976.4
285.22122	4568.8
285.2525	1433.0
286.19983	6802.2
287.14349	1437.7
287.17493	4295.8
287.20383	9061.2
287.23148	1488.5
288.2034	2874.7
289.15594	11558.4
289.21686	6369.6
290.1369	2220.2
291.19495	18022.5
292.1933	2199.8
293.19	5299.3
293.22507	4961.1
295.20792	1932.5
295.24158	7649.1
296.20673	1470.0
297.22162	19641.8
297.25595	4798.2
298.22711	5308.1
299.20203	2767.2
299.23666	7004.5
301.15533	1849.8
301.21591	1827.4
303.16986	3146.0
303.23254	2091.7
304.19141	5307.9
305.22635	9321.8
306.20786	5306.1
307.24252	2047.5
308.11362	4667.8
308.1499	5341.7
309.12384	117099.9
309.15805	11429.9
309.22107	2585.9
309.25809	8659.7
310.12753	2692.1
311.2041	1602.5
311.23615	6440.9
311.26996	2443.3
313.2171	2878.4
314.2178	2275.2
315.23151	8625.1
316.23581	1880.5
317.14993	6260.7
317.24622	1873.7
318.20767	8462.4
319.24152	5452.7
321.22269	2324.4
321.258	48840.3
322.26151	13725.9
323.23593	14365.0
324.23828	2005.2
325.25342	5027.0
329.24918	2365.2
331.16296	1654.5
332.22293	2002.3
335.23849	1954.4
336.23883	1508.6
337.25302	8021.7
339.23306	2365.8
339.26825	76852.1
340.27142	18517.9
341.24548	13078.4
351.30521	1903.7
353.24719	4804.0
354.25244	2166.8
355.26398	7060.1
355.30078	4836.2
357.27713	6183.1
359.16522	1613.8
359.25983	6778.4
361.25006	2033.3
361.28973	23571.7
362.29248	7740.0
367.29913	1542.8
369.24234	5311.6
369.31583	2447.1
370.24268	2357.2
371.25723	17951.8
372.26108	4861.7
373.27408	1787.6
374.18521	2421.2
377.26996	5793.6
378.21036	2370.3
379.2616	7430.4
379.30063	68340.5
380.30447	15678.6
385.31055	3077.9
396.30252	11232.6
397.31274	98581.3
398.23352	2205.5
398.3154	29995.1
414.22318	1899.4
414.23441	2199.7
414.30096	183431.6
415.20474	3072.7
415.2207	1969.7
415.31525	75835.6
416.24338	2012.8
416.27988	2329.8
416.33087	16397.8
432.2356	19423.8
432.30011	18648.6
432.34818	27724.6
433.21869	53995.0
433.26276	28893.0
433.33408	31758.6
434.20932	38327.1
434.25888	11840.3
434.33713	29793.5
435.23541	6976.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003NZ
PEPMASS=433.331108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 38.0519; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003NZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003NZ
SCANS=2662
ADDUCT=[M+H]+
EXACTMASS=432.323808075576
FORMULA=N/A
SPLASH=splash10-056s-2953000000-3664131a72c8087d10e4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.17167	1071.7
50.68322	1177.0
55.05478	8797.4
57.03379	1650.8
57.07047	3715.9
62.06039	2086.1
66.23695	1445.6
67.05445	17143.5
67.60159	1347.6
69.07012	32541.1
70.06545	8463.9
71.04941	48637.5
71.08569	1880.7
72.08109	2051.9
73.06501	1679.6
76.03955	7177.2
79.05436	11288.7
81.07	44207.2
83.04921	3174.9
83.08572	18983.1
84.08073	1809.8
85.02834	2665.1
85.06477	10296.5
86.09642	7755.0
87.04408	3572.4
89.05973	52300.3
90.06326	3404.2
91.05414	16026.7
93.06986	31112.3
95.049	8232.3
95.08548	61996.2
96.08904	2215.1
97.06467	6683.6
97.10118	9564.2
99.08038	23036.2
105.06991	40450.7
107.08549	53370.6
109.06492	2459.1
109.10117	126289.8
110.10481	2287.1
111.08015	6051.6
111.11691	13529.0
113.09595	6753.9
117.06991	20566.7
119.08546	69303.3
120.08872	1859.6
121.06483	6065.3
121.10119	46812.5
123.08011	9398.6
123.11665	25251.2
124.07555	13568.5
125.09605	12838.7
127.11169	197440.6
128.11481	3503.5
129.06932	3654.8
131.07014	2261.6
131.08556	34991.9
133.06497	2919.0
133.08586	24498.6
133.10103	42317.4
134.08934	1826.8
135.08049	6659.2
135.11681	39728.4
137.09601	7365.7
137.13286	2935.6
139.11174	17121.3
139.67181	1710.4
143.08533	24002.7
143.10626	8139.8
145.08966	2041.6
145.10089	45611.3
147.08023	1895.2
147.11674	52835.9
149.09625	3417.5
149.13234	20830.1
150.13667	1696.3
151.1118	2592.2
151.14801	1620.5
153.12749	2194.2
155.08589	6041.5
155.10616	2052.4
157.10135	32318.2
157.12169	19268.6
159.11682	65999.4
160.1205	1788.6
161.09596	3168.3
161.13248	33581.6
162.136	2040.5
163.11206	2832.6
163.14821	8903.3
165.12741	7837.1
165.1624	1959.9
169.10068	14313.0
171.11665	32781.2
172.11922	2382.5
173.13271	17297.5
175.11171	3459.0
175.14769	13876.9
176.11572	1699.3
177.11311	4586.7
177.12715	38903.7
177.16354	8193.3
179.1431	2480.9
181.10042	3258.4
183.1161	16487.1
185.13254	30976.4
187.14848	17634.4
189.12648	2523.4
189.16374	42792.4
190.16673	1883.0
195.11702	10020.4
195.13721	2711.0
197.13249	33878.1
199.14825	26133.8
201.16423	17844.0
203.14348	2836.0
203.17879	2327.2
207.13852	2453.2
207.17459	12357.6
209.1324	8849.5
211.14813	22604.4
213.16373	185868.0
214.16783	12743.4
215.14334	18647.4
215.17908	11838.1
217.10474	3620.5
217.15887	34794.2
218.16255	1922.3
219.17377	3089.1
223.14824	9551.2
225.16472	17728.8
227.17903	19628.4
229.15878	13727.8
230.16104	2040.0
231.17432	110083.9
232.17787	6913.4
235.16936	32307.8
237.14534	16638.9
237.16753	2827.8
237.18521	2303.7
239.17946	34250.1
240.18315	2376.1
241.19479	37346.4
243.17522	5967.6
243.20995	2505.3
249.16377	3233.4
251.17972	18580.5
252.18394	1698.7
253.19536	29476.3
254.19746	1903.2
255.17638	2007.3
255.20992	11133.2
257.18903	15535.4
259.20474	12707.8
261.13083	2744.4
263.17834	2123.2
265.19528	6748.0
267.20999	18115.1
269.18948	16961.6
269.21796	1600.9
270.19476	2393.5
271.20529	18060.3
273.22006	2168.0
275.20029	2482.4
277.19479	8595.3
279.2095	7600.5
281.2261	14961.4
283.20566	3223.5
283.26331	1960.4
285.22055	9343.8
287.20068	3843.4
287.23608	1759.0
291.2099	1850.2
293.22583	28274.3
294.23199	1891.6
297.16803	19634.6
297.21997	19227.8
298.22427	2025.0
299.23611	6595.8
305.22458	9748.9
307.24127	7399.0
309.12405	22060.0
309.22345	2058.2
309.25775	5717.2
311.23672	20905.1
319.24249	3462.4
321.25677	6100.3
323.23529	6149.4
325.25296	6684.0
337.25211	3923.5
339.26797	6320.6
351.3056	7792.5
357.19193	1916.6
357.27817	2494.9
361.2894	38490.8
361.64059	2965.0
361.74969	1667.8
362.29166	5759.8
369.31686	6148.1
370.64706	10583.7
371.14893	11399.0
378.28696	2475.1
379.29968	212290.1
380.30374	23057.6
395.5231	1685.0
396.30017	5314.9
397.31009	206253.9
398.31396	26204.4
414.30276	6301.0
415.32037	43706.5
416.32153	7157.6
433.18979	1795.3
433.2764	21082.1
433.33197	29673.3
434.33359	7471.6
447.34805	12884.8
448.34909	3510.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003O0
PEPMASS=433.331361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 38.0522; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003O0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003O0
SCANS=2663
ADDUCT=[M+H]+
EXACTMASS=432.324061292036
FORMULA=N/A
SPLASH=splash10-01c0-3941200000-5b3c12b82e230c114465
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01864	1406.3
55.05503	5189.0
57.03423	1210.8
57.07068	2572.0
60.04505	1046.2
63.36646	992.9
64.74028	1064.2
67.05453	12968.4
68.69701	1092.0
69.0702	21265.1
70.06567	3968.4
71.04984	2245.8
71.1352	1111.1
71.5946	1437.4
72.08137	1999.7
75.70312	1216.9
79.05502	5687.9
81.06574	3236.2
81.06997	45876.7
82.07388	1675.9
83.04967	1539.3
83.08651	8508.3
84.08154	1553.3
85.06555	7967.1
86.09641	15084.3
87.05612	7120.9
88.03973	1227.6
89.06077	1439.0
91.055	2719.5
93.07087	11467.7
95.0499	2144.8
95.08549	23995.0
97.0648	10326.2
97.1023	8973.8
99.04468	1581.7
99.08043	48199.7
100.08434	1241.1
101.06097	1574.9
105.07113	10445.6
107.08678	23141.6
108.08974	1370.4
109.06565	2954.7
109.10122	36789.3
110.10555	2414.6
111.08121	2090.7
111.1179	2715.1
113.09707	2624.7
115.07623	3639.3
116.07225	1576.7
117.07107	2606.7
119.08577	15516.3
120.0824	5174.9
121.0658	1876.1
121.10279	16154.0
123.08204	7627.8
123.11848	8157.2
124.0765	4138.1
125.09644	20586.3
126.02334	2471.0
127.11206	10681.1
131.08752	9740.4
131.52904	1163.4
133.05186	2388.9
133.06264	32736.8
133.1013	14811.9
135.08208	1228.6
135.11865	12727.7
137.09755	4897.8
137.13423	2602.0
137.7039	1195.1
139.11414	6700.0
143.07272	1034.5
143.0876	6248.3
143.10852	4666.8
144.04451	41526.6
145.04945	2190.2
145.10132	25300.6
146.02803	1825.6
146.10654	4487.6
147.08238	2030.3
147.11694	20857.6
148.07794	6317.1
148.12164	3012.1
149.0981	4961.5
149.13264	9764.6
151.11397	6913.0
153.09201	1763.8
153.12854	1890.2
155.08704	2804.0
157.10329	17713.6
158.10583	2278.0
159.11684	25268.8
160.12178	1823.6
161.09808	6740.0
161.13243	15843.1
162.13718	1491.7
163.11418	5849.8
163.14954	2390.0
165.07864	4197.4
165.091	66280.0
165.12958	2371.2
166.08852	15668.3
167.10875	1357.5
169.08972	1859.9
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171.11922	12843.3
172.12401	1233.9
173.09888	1960.6
173.13516	12758.6
174.13831	1361.2
175.11407	2316.2
175.15056	8104.3
177.05553	1401.3
177.09323	2978.4
177.12857	1731.7
177.16611	2851.0
183.10484	1604.8
183.11977	7042.0
185.13556	8042.8
186.13849	1924.1
187.11322	2197.5
187.15123	6741.7
189.11479	2287.6
189.12968	2258.4
189.16611	2692.8
195.11893	1843.9
196.06351	2548.4
197.13303	10882.6
199.15167	9085.1
201.16647	4762.2
203.10989	2796.6
205.10736	1325.0
205.12538	6140.5
209.13579	2316.8
211.15175	7374.0
213.16393	10848.6
215.14633	4574.6
215.18185	2510.5
217.12486	1965.2
225.16698	6602.5
227.18257	3001.1
229.162	4823.0
231.17589	1737.3
237.16628	4321.9
239.18079	2051.7
241.19612	1689.0
243.17633	2062.8
245.13887	1831.1
247.1235	1550.2
251.18336	6975.8
253.17033	2957.3
253.19453	36317.3
254.14247	5761.2
254.20293	8384.4
255.18646	1460.0
255.20978	8959.1
257.19339	2345.7
266.14276	7513.8
267.17688	2160.8
269.1897	9780.9
271.1705	17034.0
271.20511	79698.7
272.2084	16560.7
273.16409	7198.6
273.22345	2195.2
279.21115	2324.1
281.22751	4080.5
283.16995	1485.7
283.24295	3685.8
285.18808	2188.2
287.20511	2157.6
289.21564	13581.1
291.11786	2184.8
291.17386	1849.9
297.22256	2416.4
299.24106	2827.3
301.15842	2205.2
301.25888	1565.3
303.1987	2471.8
305.22791	1657.2
309.12274	27142.0
310.13113	2945.4
315.20026	2837.7
323.24255	4555.9
337.25513	2239.3
341.25302	2336.0
345.28406	1773.2
355.26996	5588.3
356.27087	2472.4
361.29376	2632.8
375.15466	1502.4
379.30084	18577.7
380.31015	7092.7
381.31482	11161.5
397.3118	31056.2
398.32025	8351.6
399.33398	6784.1
415.3219	81793.0
416.3262	27467.3
417.33475	9224.9
432.32718	1622.3
433.33243	35658.2
434.33444	11376.4
435.2489	1864.2
447.35626	10483.4
448.3541	2299.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003O1
PEPMASS=433.331871
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 38.0527; sirius atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003O1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003O1
SCANS=2664
ADDUCT=[M+H]+
EXACTMASS=432.32457069935504
FORMULA=N/A
SPLASH=splash10-06tb-3953200000-2398cc597424eec594a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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56.05042	845.5
57.03426	1154.8
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62.06064	3371.4
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70.06582	4615.5
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76.03995	42794.5
79.0547	7158.7
80.57198	791.8
81.0342	10857.2
81.07046	45324.0
82.0738	3555.3
83.04965	8138.0
83.08612	21384.5
84.04471	1341.4
84.08126	4283.7
85.02977	879.5
85.06535	9542.7
86.09698	7196.3
88.02219	5380.1
89.06028	1357.5
91.05464	7074.7
93.07047	19485.9
94.07448	956.1
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95.08597	41787.8
96.0892	1498.9
97.06526	5959.1
97.1016	7343.3
99.04457	1055.1
99.08094	8902.6
101.06016	11040.7
105.0703	16693.3
106.07343	1179.1
107.04932	1914.8
107.08591	30149.3
108.08118	5363.4
108.08869	2439.5
109.065	2968.2
109.10154	60569.8
110.0713	1139.3
110.10466	6154.6
111.04446	828.6
111.08076	6273.3
111.11716	1222.8
112.07589	3046.7
113.09644	3948.4
114.09201	958.7
115.07579	1422.2
116.07068	1396.2
117.07005	4105.2
118.08672	1272.7
119.08587	22781.5
120.08073	3192.3
120.08846	2086.0
121.03987	5631.9
121.06519	4067.0
121.10136	28870.1
121.11	954.1
122.09678	1277.1
122.10501	3792.9
123.04433	3113.3
123.08086	3495.3
123.11719	10464.4
124.0761	1191.0
125.09618	7366.0
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127.0392	5189.4
127.11211	7801.3
129.07001	3936.5
129.09123	1521.8
130.0652	3532.1
130.0864	886.3
131.08565	11225.6
132.08995	924.6
132.10197	1029.2
133.0649	3444.5
133.08604	1055.2
133.10127	24616.1
134.02707	17036.1
134.09639	1082.5
134.10522	1211.1
135.08054	5012.9
135.1068	1187.8
135.11694	28917.8
136.06183	6137.8
136.12025	3223.5
137.04593	3064.9
137.05998	1790.6
137.0961	6475.0
137.13257	3337.8
138.05516	1626.9
138.09131	1325.0
139.04042	1428.5
139.05025	25616.6
139.07564	801.9
139.11154	3145.0
140.05379	1271.8
140.06934	1254.2
140.10677	1540.2
141.07022	1238.1
141.09093	3734.1
142.93867	1072.4
143.08566	14808.2
143.10587	1204.6
144.10088	875.1
145.10123	39517.2
146.02711	1086.2
146.0593	1344.3
146.10455	4391.7
147.08014	1613.7
147.11684	30733.8
148.12074	3834.9
149.09665	5890.9
149.1326	23115.9
150.0909	1583.2
150.13594	3639.0
151.07501	3845.3
151.11159	4658.8
153.12764	1374.2
155.08557	4977.0
155.10623	925.1
156.06509	1563.4
157.10126	19018.8
158.08127	21615.2
158.10432	1407.1
159.08183	3359.1
159.10359	1243.0
159.11694	30008.8
160.12042	4098.4
161.09607	3144.6
161.13261	25724.7
162.09056	1145.9
162.13603	4248.9
163.11189	9118.1
163.14842	10515.0
164.07053	852.5
164.15204	754.6
165.09106	1487.5
165.12744	1394.6
166.08588	5542.9
167.14243	841.5
168.10201	16083.5
169.10139	22791.8
170.10513	1841.6
171.11682	23078.2
172.09657	2985.2
172.12048	3441.9
173.09541	1474.8
173.13268	17988.4
174.13571	1089.1
175.11191	8570.5
175.14864	11095.3
176.15178	1599.1
177.09082	1253.6
177.12679	6775.9
177.16391	1601.6
178.08607	798.9
179.14372	1004.8
180.10196	7988.1
181.10167	1611.9
182.04541	911.8
183.1167	15091.1
184.0963	1486.3
184.12022	1285.2
185.09666	881.3
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186.13588	1381.4
187.11238	3399.0
187.14828	13619.3
188.15143	1441.5
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189.16418	11295.5
190.16713	1027.5
191.10645	1094.9
191.14297	7212.0
191.1796	1002.8
193.12315	1153.9
194.11926	846.7
194.7265	807.0
195.1167	5628.2
195.13702	754.7
196.11987	1230.5
197.13257	16996.2
198.11301	1455.4
198.13594	1541.6
199.11334	1149.6
199.14848	18488.7
200.12923	724.2
200.15208	1519.1
201.12721	3008.1
201.16383	23949.5
202.16675	1824.6
203.14326	6767.2
203.17928	7100.0
204.14644	1174.1
205.12202	919.2
205.15913	3814.8
206.1622	834.0
207.1192	876.5
209.13229	10802.5
210.1366	1168.0
211.14822	26758.5
212.12856	1344.8
212.15134	4579.5
213.12877	1323.1
213.16382	33082.1
214.16771	5334.7
215.14345	4649.9
215.17944	21821.7
216.1828	4736.9
217.12299	1018.9
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221.15308	1131.5
223.149	8022.8
224.12944	1480.4
224.15169	1408.2
225.16386	20352.1
226.16678	1690.7
227.14285	1403.4
227.17935	11841.2
228.18295	1295.6
229.15886	13751.9
229.19502	11689.6
230.16118	1088.1
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232.17784	1359.2
235.14847	1217.6
235.16835	5904.9
237.16493	5594.2
238.14336	3711.3
239.17946	10326.3
240.18286	3045.3
241.15958	1146.7
241.19507	12527.7
242.19855	2868.5
243.17412	14107.2
243.21054	8287.3
244.17656	1605.1
244.21422	1210.9
245.18988	1520.4
246.11121	1252.3
246.15102	1016.8
248.07419	896.3
248.16405	762.9
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250.14401	983.7
251.17937	32323.0
251.20529	1319.2
252.15915	4636.9
252.18381	7526.1
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254.19856	4719.3
255.17375	1178.8
255.21086	7009.3
256.21469	1552.1
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258.15131	948.1
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259.20554	1081.9
260.16541	1547.3
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265.19495	4722.6
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293.22617	918.2
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324.24103	1017.4
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335.19278	1429.9
337.25339	1425.7
339.26813	46049.9
340.27216	13731.7
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352.23001	1019.9
353.24509	1376.5
354.25327	1080.0
357.27682	1597.1
361.28925	10190.5
362.29279	1520.9
367.30167	1600.3
368.05911	3545.3
371.25854	7316.1
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374.18488	872.7
378.28854	1298.4
379.29996	49383.8
380.30331	14267.8
385.31332	1010.3
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398.31516	25853.6
414.2991	115429.4
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416.05493	936.1
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432.07199	1251.3
432.1438	1304.4
432.23398	3046.7
432.30792	12687.1
432.35062	4166.9
433.12845	1105.2
433.21777	27412.8
433.26498	25260.2
433.33081	27290.7
434.1615	3938.2
434.21835	6654.2
434.26611	9552.9
434.33853	11586.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003O2
PEPMASS=433.331946
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 38.0527; sirius atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003O2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003O2
SCANS=2665
ADDUCT=[M+H]+
EXACTMASS=432.32464634
FORMULA=N/A
SPLASH=splash10-017r-0565900000-91de23eb7d53e46173e6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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110.1118	40.0
117.95836	20.0
119.0848	290.0
120.08672	36.0
121.09778	17.0
123.11562	21.0
124.1225	36.0
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125.98246	37.0
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131.08272	73.0
133.06279	26.0
133.09756	40.0
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145.09692	31.0
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147.11632	44.0
150.13745	29.0
151.07437	23.0
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155.09003	33.0
161.1302	61.0
162.13831	30.0
170.10243	18.0
171.07431	24.0
172.08511	23.0
172.87163	32.0
173.09933	18.0
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192.99809	43.0
196.11879	23.0
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199.15221	46.0
201.05817	26.0
201.11842	16.0
201.16444	22.0
203.18025	25.0
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213.14897	25.0
215.17859	24.0
217.15489	21.0
222.93407	22.0
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223.1478	16.0
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225.16014	25.0
227.18062	29.0
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231.17099	17.0
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236.08269	33.0
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240.19363	30.0
240.99898	42.0
243.00339	17.0
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255.00388	20.0
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255.17358	27.0
257.14935	42.0
258.99637	58.0
259.2543	21.0
260.99274	22.0
265.15857	17.0
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431.2356	30.0
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435.1712	21.0
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437.16119	35.0
437.20621	26.0
446.19244	31.0
447.15332	23.0
523.04114	24.0
641.177	27.0
835.46667	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003O3
PEPMASS=433.332086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 38.0529; sirius atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005465061, "(2S,6R)-2-methyl-6-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003O3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003O3
SCANS=2666
ADDUCT=[M+H]+
EXACTMASS=432.3247863
FORMULA=N/A
SPLASH=splash10-0002-0963000000-58bdcbf574bd92356022
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07041	251.0
84.95978	80.0
93.07146	417.0
95.08647	693.0
97.10039	132.0
105.06941	554.0
107.08495	955.0
109.06482	121.0
109.10157	485.0
110.10728	83.0
111.08364	84.0
119.08682	533.0
121.10141	751.0
123.07707	78.0
123.11633	394.0
125.0956	238.0
129.06828	81.0
131.0867	370.0
132.09131	94.0
133.10176	722.0
135.11836	354.0
137.13365	158.0
139.11343	96.0
143.08588	168.0
143.10733	128.0
145.10216	680.0
147.11816	798.0
148.12186	178.0
149.13402	337.0
151.11174	180.0
155.08534	77.0
157.10414	271.0
158.10806	108.0
159.11786	1437.0
160.12013	188.0
161.09491	132.0
161.13274	654.0
163.11197	216.0
163.14786	362.0
165.12779	362.0
166.13261	143.0
169.10307	91.0
171.11644	322.0
173.13239	445.0
174.13443	156.0
175.02704	97.0
175.11517	195.0
175.15056	377.0
176.15407	109.0
177.12202	103.0
177.16342	189.0
179.14441	99.0
183.11694	112.0
185.13457	515.0
187.14948	361.0
189.1283	97.0
189.16264	128.0
191.14282	159.0
197.13127	197.0
199.14807	643.0
200.15242	224.0
201.12321	109.0
201.16812	401.0
202.16974	119.0
203.14778	178.0
203.1703	135.0
209.12448	95.0
211.14963	198.0
213.16335	584.0
214.17151	184.0
215.18039	243.0
216.17938	99.0
217.16206	95.0
221.15381	106.0
223.17075	224.0
224.17244	144.0
227.17949	597.0
228.18483	91.0
229.15904	82.0
229.19656	108.0
231.17325	191.0
233.18794	160.0
235.16896	329.0
237.18613	198.0
239.18474	83.0
240.17943	79.0
241.19588	668.0
242.20096	270.0
245.1879	151.0
247.17061	76.0
249.18745	318.0
251.17972	142.0
253.19614	337.0
254.20209	133.0
255.17973	85.0
255.21161	550.0
256.21533	113.0
257.19101	114.0
259.20425	177.0
265.19473	111.0
267.20947	86.0
269.19135	156.0
269.22559	105.0
271.2059	788.0
272.20709	270.0
273.22321	113.0
277.21326	98.0
281.22607	113.0
282.22128	78.0
283.20569	144.0
283.24704	84.0
287.1973	116.0
287.21967	118.0
288.202	78.0
289.21576	462.0
295.20462	79.0
297.22131	128.0
299.23767	356.0
300.23901	76.0
301.21735	270.0
303.23318	241.0
305.23373	97.0
309.22211	84.0
315.22952	154.0
323.23636	85.0
351.3056	220.0
361.28879	132.0
362.29294	90.0
367.29776	139.0
369.31479	427.0
379.29962	744.0
380.30261	372.0
393.21448	104.0
395.29907	100.0
397.31128	2953.0
398.31509	774.0
399.32553	110.0
415.31769	215.0
489.29202	77.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003O4
PEPMASS=433.33265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 38.0535; sirius atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005465500, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003O4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003O4
SCANS=2667
ADDUCT=[M+H]+
EXACTMASS=432.325350432644
FORMULA=N/A
SPLASH=splash10-0a5a-3965200000-5e3f1b483b1eecbbece2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03933	1031.4
55.01864	1855.6
55.05498	13417.3
56.05029	1739.0
57.03437	1335.5
57.0707	5448.3
59.04987	3111.8
61.02913	787.1
62.06092	3037.4
63.94077	807.9
67.0549	20458.0
67.15572	637.7
68.05818	981.1
69.03424	3969.3
69.07053	17121.5
69.94528	5428.8
70.06586	5270.3
71.04968	6635.6
71.08621	4085.1
71.9815	659.9
72.08133	5938.6
74.0605	1141.3
76.03983	1337.4
79.05473	9382.6
81.0656	1320.0
81.07044	54071.9
82.07379	3345.1
83.04969	5102.0
83.08128	1592.2
83.08602	23591.7
84.04466	903.2
84.08135	7556.8
84.0895	1075.5
84.41209	710.2
85.02888	903.6
85.06528	29168.7
86.09677	7589.1
87.04448	3321.5
88.03961	1212.6
88.07654	674.0
89.06019	5069.9
91.05457	8489.6
93.07032	21919.1
93.07594	1150.9
94.0739	1694.8
95.04975	1809.8
95.08591	47315.5
96.08941	4255.3
97.06519	7731.9
97.10157	10534.4
98.98443	1168.4
99.04449	1176.6
99.08085	15836.8
100.07599	807.4
100.08436	1152.5
101.06028	3998.7
105.07023	18796.2
106.07357	1161.0
107.04932	1649.1
107.08583	36484.9
108.0813	2898.2
108.08925	3642.5
109.06532	6765.1
109.09354	1050.9
109.09531	1003.6
109.10143	65289.7
109.11253	926.2
110.07137	1660.9
110.10503	5491.5
111.08095	6902.1
111.11009	737.1
111.11726	3655.7
113.05993	1970.7
113.09611	8200.7
113.86658	676.4
115.07574	5281.1
116.07059	3615.8
117.07029	3778.8
118.08642	2759.4
119.08569	22529.3
120.08088	7069.4
120.08916	3507.2
121.06498	5372.5
121.10132	28536.7
122.09692	879.9
122.10466	1889.1
123.08077	6278.3
123.11691	15176.1
124.07595	5435.0
124.08407	804.8
124.12046	1089.4
125.06014	1320.3
125.08782	1458.8
125.09626	18632.5
126.09142	9763.6
126.099	1022.8
127.03917	1282.3
127.07555	3183.9
127.11196	24054.3
128.11522	1045.7
129.07016	4430.0
129.09143	3773.4
130.06519	3943.6
130.08624	1615.6
130.09471	885.3
131.07013	2800.6
131.08571	15492.6
132.08954	778.1
132.10239	794.2
133.06517	1366.6
133.08614	3406.6
133.09094	1079.7
133.10124	27048.5
134.1049	3459.2
135.08115	3809.0
135.11694	23263.2
136.07544	1091.2
136.12033	3215.5
137.05977	1912.8
137.09612	5248.1
137.13274	6664.1
138.09074	1137.2
139.07559	1823.2
139.11211	3321.5
141.06969	1063.1
141.0909	7795.6
143.08563	19076.0
143.10661	10062.1
144.04443	1574.7
144.08977	1498.7
145.10117	44689.1
145.12126	1726.5
146.0275	6186.1
146.0603	5429.5
146.10478	4472.6
147.08037	3220.3
147.11679	36510.2
148.12039	4583.2
149.0845	884.4
149.09579	7022.1
149.13243	19902.1
150.09062	3138.2
150.13614	3761.4
151.07539	2983.6
151.11157	4321.9
151.14749	1100.8
153.05403	918.3
153.0905	965.3
153.12755	1465.4
155.08546	5804.6
155.10626	6497.9
156.07668	3282.3
156.08873	1166.0
157.08762	1563.8
157.10114	21137.0
158.0811	1411.1
158.10527	1267.4
159.08046	1944.4
159.10236	3159.5
159.11676	33111.8
160.12068	5955.4
161.09604	3976.4
161.13263	22448.5
162.09108	3043.4
162.13593	3905.6
163.11145	6783.8
163.14825	10981.7
164.15163	1647.8
165.0909	3825.6
165.12733	5556.5
166.08597	7167.4
167.0703	1545.9
167.14348	1305.9
168.10204	9782.2
169.10118	20181.3
170.10489	1475.9
171.09491	840.3
171.11681	25009.9
172.12009	1823.0
172.13344	887.6
173.08093	1740.4
173.09511	2784.4
173.11748	1388.9
173.13237	24287.9
174.08412	1098.8
174.13611	3523.8
175.11163	6460.0
175.14833	14387.6
176.15198	1401.7
177.091	1140.2
177.11429	895.2
177.12793	4362.0
177.16373	3367.4
179.1433	4068.2
180.10204	10637.4
181.08778	774.5
181.10207	4995.3
181.12263	1527.0
183.11682	16679.8
184.12038	1516.7
185.13252	18079.9
186.13634	3378.3
187.11125	1537.0
187.14812	15301.5
188.15164	3222.9
189.09186	1324.7
189.12798	5722.8
189.16411	8572.4
190.13045	971.6
190.16765	1346.6
191.10646	3250.7
191.14322	4518.6
191.17946	1086.0
193.10063	1174.9
193.12248	1938.8
193.15881	1269.9
195.11702	9183.7
195.13486	1309.1
196.12134	1105.3
197.11674	1271.1
197.13269	20607.7
197.15059	1606.8
198.13562	3395.6
199.11346	1567.8
199.14809	23827.1
200.15204	3063.7
201.12785	3360.7
201.16376	24774.7
202.1669	3727.3
203.1433	6095.4
203.17973	8423.8
205.15935	3379.1
206.08154	1612.3
207.11819	1170.6
207.13747	1505.0
209.13297	13403.4
210.13687	1870.7
211.11166	1443.8
211.13014	1686.2
211.14835	24105.5
212.15184	3496.8
213.12889	1859.7
213.1637	26923.9
214.1678	3981.2
215.14342	5193.0
215.17863	12036.4
216.18285	3326.9
217.12155	940.7
217.15887	7276.0
217.19325	929.0
218.16176	1044.4
219.17467	3381.9
221.11234	860.9
221.13332	1679.9
221.15344	2861.3
223.14819	9698.6
224.15211	1714.6
225.1637	21468.6
226.16792	3676.5
227.14354	1488.5
227.17957	18273.5
228.1055	1369.9
228.18347	3537.2
229.13522	1672.1
229.15837	7071.8
229.19537	5177.8
230.1617	1045.2
231.17467	9342.0
235.1483	1713.5
235.1698	4196.7
237.16365	6704.7
237.185	1568.9
239.17981	10203.8
240.1832	1479.2
241.15822	2936.6
241.19499	12864.2
242.19818	1927.5
243.15173	1284.4
243.17426	4483.9
243.21138	5891.6
244.09755	983.1
244.2131	1073.1
245.12837	1598.6
245.19031	4678.1
246.11203	1144.0
247.16997	3025.6
249.10829	1343.2
249.16391	5221.7
249.18649	949.6
251.1794	48493.9
252.18283	9235.8
253.1353	6030.2
253.16768	939.5
253.17491	850.2
253.19489	42149.5
254.19887	13305.1
255.1758	2700.2
255.21053	15967.6
256.21371	3704.4
257.18988	6700.8
258.1925	1383.1
259.20566	1611.3
261.18625	1305.9
262.10757	995.2
263.11688	1489.1
263.17923	3261.8
265.19522	8572.8
267.17502	3624.6
267.21075	9404.6
268.21356	921.0
269.12009	919.8
269.19003	24222.3
269.22543	3239.6
270.19257	5765.5
271.14386	1288.4
271.17551	994.7
271.20557	32051.6
272.20895	9856.7
273.12119	1080.8
273.18674	1792.0
273.22205	3950.5
275.12518	836.8
277.19525	5251.0
279.2099	18373.9
280.21378	4695.8
281.19055	3193.4
281.22632	14551.9
282.23019	1882.5
283.20609	4922.8
283.242	5960.4
284.20905	1225.7
284.24319	1247.7
285.18695	1861.9
285.22147	4459.1
287.13953	15263.2
287.16785	1655.3
287.20041	21018.6
288.14667	3392.5
288.20401	1805.6
289.1218	880.6
289.15393	6108.2
289.21683	8128.1
290.22015	3132.5
291.1105	1112.8
291.20996	3345.1
293.22876	10285.0
294.23029	1152.8
295.21097	1152.7
295.24115	5857.1
297.18771	1692.2
297.22086	27573.4
297.25369	2015.7
298.22443	6284.2
299.20636	1141.3
299.23666	7133.7
300.23892	1549.1
301.15454	5402.7
301.216	4313.2
302.2164	1200.3
304.16562	853.5
305.14908	12869.0
305.22742	10488.3
306.23398	942.1
307.24203	1291.6
308.14999	1636.1
308.18365	957.3
309.12311	132834.4
309.22055	1715.0
309.25751	1574.4
310.1279	5270.9
311.1376	1326.6
311.23706	11693.7
312.24045	1493.2
313.25272	1806.9
315.19711	1028.1
315.23206	4483.9
316.49765	848.9
317.24881	3420.2
319.24365	5613.1
320.24115	1478.0
321.25732	9672.8
322.26135	1412.9
323.23685	8930.1
324.24017	3300.7
325.25226	1367.9
326.25452	1065.4
327.13495	1220.0
329.16733	1510.0
329.24701	1103.9
331.1647	1113.6
335.27551	968.6
337.25308	7778.5
338.25851	1166.9
339.26886	11449.2
340.26935	2290.6
341.24808	1704.0
346.19043	3216.4
349.28949	4337.4
350.29343	1580.0
351.26718	3188.7
351.30518	1469.1
355.26178	2979.2
357.27951	1818.0
358.23602	913.5
359.22028	1402.8
361.28903	35030.3
362.29297	9087.6
363.3067	1140.5
367.29807	5635.8
368.30228	3287.4
369.3172	1520.2
374.18561	3933.7
375.29034	7065.6
379.29987	96241.8
380.30319	30410.1
381.31537	4859.4
385.31131	5490.6
386.31421	1250.5
388.20251	5175.0
396.29962	6080.7
397.26071	1823.2
397.311	100032.5
398.26926	927.8
398.31436	25338.9
399.32538	2991.6
406.21237	8302.7
414.17398	1526.9
414.22488	1603.1
414.30673	11428.9
415.20114	1459.6
415.2493	3013.4
415.32193	72726.7
416.19443	3084.7
416.24377	1478.9
416.32504	23849.1
432.19116	2715.1
432.23883	7453.5
432.31885	23361.3
433.20963	50314.1
433.26212	19526.9
433.32935	42688.5
434.21408	18901.7
434.26306	4712.4
434.33777	19486.0
435.23483	4969.6
449.00055	970.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003O5
PEPMASS=433.333244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 38.054; sirius atomic difference: 4C, 6H, -1O); spectral match to CCMSLIB00005465500, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003O5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003O5
SCANS=2668
ADDUCT=[M+H]+
EXACTMASS=432.325943904523
FORMULA=N/A
SPLASH=splash10-03ea-2952200000-e9ffd375077d64af6f1b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05499	12272.2
56.05034	1583.1
57.07068	3237.0
62.06084	731.3
64.03397	728.3
67.05488	16237.7
69.03413	1328.1
69.07063	12110.1
69.69814	6982.8
70.0658	3107.6
71.04976	4291.3
71.086	1836.8
72.08148	7395.9
76.03995	49744.5
76.04425	1975.3
79.05492	7398.9
80.05038	710.0
81.03417	1137.9
81.07049	44586.7
81.07518	1386.8
82.07382	1734.0
83.04965	14327.3
83.08604	17398.3
84.08121	3080.2
84.08945	662.7
85.0653	15274.5
86.09698	17251.3
87.04438	1162.1
88.02202	31441.8
89.0254	1039.7
89.06023	1357.3
90.03804	1026.1
91.05459	6463.3
93.07034	20261.9
94.07385	1071.0
95.04942	1580.1
95.08602	47747.8
95.09085	1041.8
96.08942	3508.6
97.06508	5417.8
97.10172	6122.5
99.08077	7345.6
101.06013	22550.7
102.05514	3094.7
105.07025	18497.4
107.04953	3655.4
107.08585	30700.7
108.08929	1693.9
109.06506	4408.2
109.1015	46598.9
110.07178	1382.4
110.10502	2790.6
111.08065	4575.1
111.11693	1719.1
112.07617	1498.6
113.05975	1030.5
113.09634	3756.4
114.09171	835.4
115.07583	5264.1
116.07053	1797.5
116.93354	804.3
117.07014	4234.8
118.08678	4293.7
119.0857	24284.4
120.08114	21285.6
120.08893	2372.5
121.06499	4724.7
121.1014	28886.0
122.1048	3196.5
123.08035	4179.4
123.11709	12029.9
124.07578	1327.1
124.1206	1040.3
125.09615	9268.5
125.86488	731.4
126.09139	7764.7
127.03856	972.3
127.11215	5636.1
128.10721	10121.0
129.07018	7753.0
129.09102	1685.6
130.0863	818.8
131.07004	818.2
131.08572	12146.3
133.06491	4020.3
133.086	1106.6
133.10123	24937.0
134.02718	104022.7
134.03513	2083.8
134.09587	1410.1
134.10507	1203.4
135.03017	5264.1
135.08047	5742.1
135.11696	29677.5
136.02296	3612.0
136.09642	752.7
136.1201	3546.4
137.04613	803.2
137.05998	3319.9
137.09616	6088.0
137.13263	4991.0
139.05011	2890.2
139.0753	1594.5
139.11174	1836.8
141.09091	4963.7
142.93867	1491.8
143.08571	15584.5
143.10635	1591.8
144.08057	2961.9
144.10049	791.0
145.08403	979.8
145.10124	38465.5
146.02721	1218.3
146.10475	5059.9
147.08049	1878.5
147.11682	29748.5
148.12036	5211.7
149.09618	6977.2
149.13255	19811.3
150.09088	865.4
150.13565	3244.2
151.07556	5194.4
151.11185	3779.1
151.14772	1182.3
153.09079	888.1
153.1272	989.9
155.08569	9070.3
156.06538	1724.7
157.10129	17767.7
158.0815	18799.4
158.10452	1037.4
159.08115	1729.2
159.11694	26893.0
160.12051	3829.7
161.09604	3878.1
161.1326	26605.8
162.09125	45396.3
162.10449	1664.5
162.13586	3491.7
163.07469	1668.3
163.11177	7977.3
163.14833	9688.6
164.07018	1120.5
165.09081	4051.9
165.12733	1854.9
166.08621	1693.5
167.08553	1289.9
168.1021	5935.0
169.10123	26709.3
170.10519	1512.8
171.08086	835.6
171.11681	21022.1
172.09683	3417.7
172.12022	1763.8
173.09589	3337.8
173.13263	18272.5
174.13608	1855.2
175.11186	9010.4
175.14836	14946.7
176.11557	1464.7
176.15126	1771.6
177.09129	1298.4
177.12729	10442.3
177.16371	3852.6
178.09436	932.6
180.10222	4748.4
181.10201	4757.4
181.12022	748.2
183.11705	14175.8
184.09784	1325.2
184.12042	3761.3
185.13269	15220.8
186.11284	1578.1
186.13612	4008.6
187.11165	2957.5
187.14835	17024.1
188.15218	1318.7
189.09059	943.2
189.12703	9498.5
189.16382	10621.2
190.13225	1214.3
190.16672	1116.7
191.10718	4491.4
191.14305	6779.6
195.11696	6316.1
195.13576	1343.4
196.12321	1798.1
197.13249	18516.3
198.11276	1287.0
198.13672	1657.4
199.11192	1452.1
199.14844	17071.7
200.15131	1807.3
201.12747	1741.6
201.1638	27017.7
201.1825	917.2
202.16759	3548.0
203.14294	8362.5
203.17908	9167.5
205.12248	1188.7
205.15892	4800.1
206.08005	1164.2
207.1172	1141.7
207.1368	965.3
209.13255	16234.6
209.15221	1428.9
210.11205	1605.5
210.13626	1717.2
211.11382	1077.2
211.14815	43202.8
212.13246	1221.8
212.15121	7518.0
213.12907	3086.5
213.16391	20105.8
214.16672	3609.9
215.14331	4210.6
215.17957	26201.4
215.19936	1526.4
216.14618	861.5
216.18279	5224.2
217.12271	801.3
217.159	9456.0
217.19493	4031.4
218.16199	1329.5
219.13837	1096.7
219.17508	3157.7
223.14841	7325.6
224.12779	855.6
224.15215	1116.7
225.12978	1349.6
225.16376	23912.1
226.14377	897.4
226.16771	3691.2
227.1445	1288.6
227.17923	10786.4
228.18205	3133.8
229.15823	11285.0
229.19472	11143.6
230.1627	2941.1
230.19885	1310.4
231.174	8942.8
234.15984	954.2
235.14897	1114.2
235.16991	3037.7
237.16498	7871.9
238.14471	3151.0
238.16949	1329.8
239.14323	904.2
239.17947	10851.7
240.18329	941.6
241.19499	9229.0
242.19797	1641.5
243.17464	12196.7
243.21039	9636.5
244.17787	1752.4
244.21414	1887.1
245.18806	3786.4
249.16386	3645.9
249.18695	905.6
250.14401	1025.3
251.11659	745.0
251.17938	41179.7
252.15895	4432.2
252.18404	8173.2
253.15788	1203.7
253.19493	24585.9
254.19809	5510.1
255.17451	1075.1
255.21034	8679.1
256.21378	1221.8
257.16412	2851.1
257.19	4598.4
263.17868	3138.0
264.15848	1429.9
265.19604	7838.4
266.1749	1645.5
266.20044	1291.7
267.17514	1915.6
267.21063	5925.7
269.1626	1009.6
269.18961	8951.7
269.22595	1051.3
270.19479	1573.1
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272.20889	3847.4
273.1853	1382.4
273.22083	1285.7
275.17545	35138.6
278.17438	4412.1
279.18063	1228.1
279.20926	10809.2
280.18875	1923.6
280.21567	1788.8
281.19568	1274.1
281.22559	8071.7
282.22989	1415.7
283.2059	3836.6
283.23895	2674.9
285.15894	1820.1
285.22116	1401.2
287.05511	1119.2
287.20059	8838.7
289.21579	3161.5
291.17044	1034.7
292.19049	3795.5
293.22699	3710.1
294.20749	1116.4
295.21005	1304.5
295.24084	2491.5
297.2215	17177.7
297.25684	4092.3
298.22574	3739.7
299.2059	951.0
299.23721	4407.8
303.17007	6761.7
303.23132	1306.3
304.19131	3352.2
305.2265	4594.1
307.2413	1171.8
308.18649	3850.6
309.12314	17371.9
309.15631	1532.4
310.13214	1005.9
311.20386	891.8
311.23685	4633.9
311.27109	1266.5
313.1778	1046.9
315.23193	9939.1
316.23297	1218.9
318.20642	3988.8
319.20987	986.0
319.24365	1038.7
321.25781	28658.2
322.26163	8584.8
323.23666	5256.0
323.26956	1070.7
324.23947	1271.2
325.25336	1533.2
329.24692	1734.1
332.22144	780.4
337.25446	1393.9
339.26819	51265.0
340.27145	14664.1
341.24527	1304.9
343.26343	926.2
344.18399	1546.6
349.28967	842.2
350.30298	898.6
351.2327	1123.7
353.246	957.2
355.26511	1690.2
357.28238	973.7
361.28802	11147.0
362.29391	3381.3
363.30453	4502.1
367.29919	968.3
371.26031	1125.0
374.24069	958.4
379.22559	1118.9
379.26416	2245.7
379.30029	44102.5
380.30478	9404.4
385.31033	1891.5
396.29865	1895.6
397.2301	1856.3
397.31134	82968.9
398.31421	24057.2
399.32611	1903.5
414.22336	1045.3
414.30136	120061.0
415.3121	48557.0
416.24515	1189.6
416.32547	8852.7
432.23544	19300.7
432.30997	13320.6
433.21848	31269.4
433.26096	17814.8
433.32977	25278.4
434.21469	5501.1
434.2601	6113.5
434.34076	9154.5
458.01382	837.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003O6
PEPMASS=433.333541
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 38.0543; sirius atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003O6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003O6
SCANS=2669
ADDUCT=[M+H]+
EXACTMASS=432.326240661037
FORMULA=N/A
SPLASH=splash10-001j-3943300000-641f67e8d7061fb53052
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.87335	645.7
52.02439	618.2
53.03928	941.9
55.05499	8653.6
56.19862	706.2
57.03411	893.1
57.07058	906.8
61.05549	599.9
61.07541	840.6
67.05491	8658.5
69.03412	1199.6
69.06763	633.1
69.07054	10558.4
69.95316	2729.6
69.95725	2814.1
70.06564	3969.2
71.0496	1679.2
71.08597	1202.8
72.08128	1463.5
76.03983	8902.6
79.05455	4274.6
81.07043	29142.0
82.07368	1376.7
83.04945	2841.3
83.08601	17037.6
84.08114	4118.8
84.08916	797.0
85.06533	7021.3
86.06047	727.9
86.09659	4362.3
88.022	9351.9
89.05991	1614.9
91.05444	5207.2
93.07034	12598.5
94.07361	1171.8
95.04949	1187.0
95.08596	23334.5
96.08926	2814.3
97.0651	3264.8
97.10136	4576.2
98.98443	941.6
99.08089	6021.3
101.05975	3649.0
105.0703	8161.1
107.04941	2431.1
107.07896	1012.3
107.08577	16792.7
108.08061	5162.0
108.08837	1632.8
109.06467	780.4
109.10143	29113.6
110.10436	3057.9
111.08064	1699.0
111.11696	2720.8
112.07597	1724.9
113.09589	4464.0
115.07515	1411.3
117.06972	2767.6
119.08572	12659.5
120.08067	2643.3
120.08861	1510.6
121.03992	754.7
121.06457	2739.3
121.10127	14103.5
122.09671	957.5
122.10456	2514.1
123.04451	649.2
123.0803	1592.7
123.11697	6145.1
124.07545	2885.2
124.11925	674.4
125.09639	6434.7
126.08266	805.3
126.09147	15075.4
127.03899	1207.3
127.09529	765.7
127.11131	4262.2
129.06943	1519.7
130.06538	2841.4
131.0854	7362.1
132.08914	881.1
132.10162	954.9
133.06502	879.9
133.08589	2453.0
133.10133	12130.3
134.02707	25124.5
134.10464	1367.7
135.08031	3900.2
135.11684	9319.7
136.06172	4015.4
136.12025	1219.2
137.05965	2636.3
137.09612	2681.6
139.04993	4677.8
139.07538	1573.6
139.11186	2434.0
141.09102	1246.0
143.08551	8298.2
144.04411	3127.6
145.1012	21775.9
146.0267	4248.9
146.05959	1040.7
146.10423	3790.3
147.0802	2889.1
147.1069	802.7
147.11699	14705.9
148.12029	1445.3
149.09589	3800.9
149.13281	8868.2
150.09081	1624.8
150.13599	933.8
151.07443	954.3
151.11131	3584.4
153.09038	1337.3
155.08536	2769.0
157.1015	8633.3
158.08047	3986.6
158.10474	960.7
159.10393	932.3
159.11694	14899.4
160.11963	2849.9
161.09578	1562.0
161.13263	9460.0
162.09042	5548.6
162.11198	1391.4
162.13536	1045.0
163.07501	1020.3
163.11128	3354.4
163.14767	4317.9
164.07004	1041.2
165.09077	2663.2
165.12711	1029.3
166.08598	4085.1
168.10173	15749.6
169.10124	11346.0
171.11667	12691.7
173.0956	1437.7
173.13269	9523.5
174.13615	882.0
175.11111	4198.0
175.14842	5559.4
177.12672	3143.6
177.16255	962.4
180.10162	10032.0
181.10127	1387.5
183.11644	7456.2
185.09557	1039.5
185.13281	7859.8
187.11107	2669.5
187.14859	7679.3
189.12714	3209.1
189.16321	4752.6
191.14287	1442.2
193.12154	1274.6
195.11652	3661.4
195.13496	774.5
197.13252	9018.8
199.11168	894.4
199.14818	7551.5
200.15149	3115.3
201.12708	2711.0
201.16331	8034.8
202.16718	1499.3
203.14227	1311.5
203.17905	1235.7
205.15898	1047.3
206.08138	874.5
207.11694	1088.7
207.13567	908.9
209.13193	3903.3
210.13724	840.7
211.14783	11406.4
212.15088	1028.1
213.12675	1206.2
213.16386	21859.7
214.16629	3537.8
215.1424	3524.0
215.17886	6658.6
216.18178	928.0
217.15825	4075.6
217.1937	978.6
219.17351	698.3
220.09766	772.9
223.14691	3927.6
223.16643	849.8
225.16371	9188.9
227.14214	1053.9
227.17863	5956.0
228.18315	895.6
229.15848	3775.2
229.19426	2805.7
231.13875	1067.2
231.17412	8090.3
233.18947	902.8
235.14795	801.6
235.16739	4927.6
237.12726	911.9
237.16286	3194.2
238.14415	827.8
239.14314	1100.7
239.17931	4334.9
240.18159	810.2
241.15828	1521.9
241.19543	5138.8
242.19746	991.9
243.17395	4027.9
243.21033	3371.9
248.16489	1027.1
249.10934	1065.6
249.18832	901.2
251.17964	15594.6
252.18291	3849.1
253.15787	900.1
253.16812	729.8
253.19472	10706.2
254.19788	3519.9
255.21158	5349.0
256.21265	4102.6
257.19003	1557.1
257.21683	1263.7
259.16953	793.7
259.20462	776.6
263.18008	1069.9
265.19366	3813.3
267.21085	3306.3
269.18893	5938.5
269.22171	985.3
270.19397	2661.1
271.20541	8077.9
272.2085	3131.4
273.18399	6476.2
273.22021	4462.7
274.18747	1206.1
274.22433	1566.4
275.17413	1604.7
275.22684	1659.8
277.19479	843.4
279.20999	7116.3
281.2261	3006.5
282.23016	1211.9
283.17059	752.6
283.20471	1215.8
283.23969	1197.1
285.18506	966.9
285.22009	2717.2
287.19955	4379.9
288.20306	1445.3
289.21561	1363.2
290.21497	1050.4
291.19485	2766.6
293.18616	4236.9
293.22375	965.7
297.22122	8685.1
299.2012	1259.9
299.23352	1689.7
301.15482	762.7
303.16946	1017.2
305.22531	1411.8
308.18597	5860.4
309.12277	13632.9
309.15466	1538.6
309.18732	1153.4
311.23611	1282.0
315.04965	747.3
315.23273	5071.7
317.15018	2691.5
321.25854	7015.6
322.26309	1267.0
323.23581	3780.9
325.25171	731.4
337.25061	970.1
339.26733	10727.1
340.27048	1677.9
341.24677	5143.1
355.26273	1338.4
361.28915	5877.8
362.28952	2691.8
367.30017	811.0
369.31815	849.3
378.28983	976.7
379.29962	29610.3
380.30408	8233.5
385.30084	5577.0
389.229	1120.3
396.29657	3981.2
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398.31421	12951.0
414.29541	23150.2
414.34225	6138.3
415.24609	1644.4
415.32394	19337.7
416.24414	1087.0
416.32904	5720.2
432.22906	44326.7
432.34229	20178.6
433.21024	35612.4
433.26505	9767.5
433.33377	10737.4
434.21313	11830.1
434.3299	4981.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003O7
PEPMASS=433.334265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 38.0551; sirius atomic difference: 4C, 6H, -1O; buddy atomic difference: 4C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003O7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003O7
SCANS=2670
ADDUCT=[M+H]+
EXACTMASS=432.326964542845
FORMULA=N/A
SPLASH=splash10-06tk-3944200000-f26fb86bc86ed817ab4a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0551	1304.1
57.07063	702.8
57.26566	546.8
67.05495	3540.9
69.0706	2479.6
70.37848	2888.9
76.03979	5057.6
79.05515	746.6
81.07046	8630.7
83.04977	793.6
83.08595	3201.0
84.08117	986.8
85.0653	3021.4
86.09687	1003.1
89.06023	3827.5
90.97726	691.0
91.05511	834.0
93.0703	3723.2
95.08607	8778.3
97.06544	1203.4
97.10173	990.7
99.04459	709.0
99.08089	1230.3
101.05978	647.0
105.0703	3836.1
107.08585	5834.6
108.08939	619.2
109.0648	701.6
109.10158	11435.2
110.10471	1039.6
111.08106	580.7
113.09649	723.7
115.07558	1054.7
119.08589	4829.9
121.10124	4736.6
122.10455	733.7
123.08066	1096.8
123.11742	2512.8
125.09586	2712.4
126.09125	1189.6
127.11195	912.8
129.07021	1043.2
129.09195	579.3
131.08592	2782.1
133.08611	1190.9
133.10129	3502.2
133.86217	627.0
135.08104	602.2
135.11696	3606.3
136.06206	8814.0
136.12032	603.3
137.04565	1355.5
137.13329	904.7
140.03423	631.1
141.09132	983.1
143.08575	752.2
143.10719	1022.1
144.04456	2916.9
145.10083	4211.4
147.11682	5379.0
149.0963	799.3
149.13255	4262.9
155.08597	2280.8
157.10115	2145.3
158.08138	909.0
159.1165	5056.0
161.095	944.0
161.13263	4306.4
162.13496	730.5
163.1114	997.4
165.09032	753.5
165.12761	1226.1
169.1013	4189.4
171.11673	2780.2
171.13112	634.1
173.13271	3025.5
175.14824	3011.0
177.12823	672.5
181.10168	668.8
183.11694	2290.8
185.13269	3070.7
186.13647	754.5
187.14847	2497.6
189.16528	699.2
197.13254	3009.4
199.1492	4179.0
201.16484	4476.5
203.14195	764.0
209.13322	2938.2
210.13728	692.5
211.14862	8593.7
212.15201	839.0
213.16393	5494.9
215.146	584.6
215.17947	2722.1
221.13458	666.5
225.16304	2394.0
227.18007	2481.1
229.15828	874.5
229.19504	685.1
230.41524	651.1
231.17484	2263.3
237.16377	1114.1
239.18019	1071.1
241.19501	2250.0
243.17442	868.9
243.21021	786.9
245.19189	701.4
251.17957	6106.3
253.19394	4688.2
254.19838	1022.2
255.20973	1423.1
257.18945	626.9
265.19476	883.5
269.18939	2811.1
271.20602	4928.1
279.21066	3086.2
281.22626	1441.0
283.2063	731.0
287.20059	1142.6
297.22086	4057.5
298.22321	740.0
299.23633	724.0
305.22409	785.9
311.23737	1097.6
321.2579	5236.7
322.26077	1225.0
323.2377	3612.5
339.26865	9724.8
340.27213	1232.9
341.24841	1436.7
357.2793	2382.6
359.2583	843.6
361.28906	5197.5
362.29279	824.3
377.26941	1431.2
378.28848	670.5
379.25684	693.5
379.30063	14303.0
380.3035	5593.2
396.29416	1125.3
397.26514	946.6
397.31046	13295.7
398.31332	3868.6
414.30121	11103.1
415.323	9098.8
416.32294	2586.4
432.23608	6619.6
432.30029	2704.3
433.25809	4753.1
433.33905	6890.0
434.25882	1194.5
434.33023	1382.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003O8
PEPMASS=433.334556
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 38.0554; sirius atomic difference: 4C, 6H, -1O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465500, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003O8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003O8
SCANS=2671
ADDUCT=[M+H]+
EXACTMASS=432.327256395826
FORMULA=N/A
SPLASH=splash10-001j-3953200000-af9ad0da9fce08424d35
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.77835	708.6
53.03942	954.3
55.01878	1287.7
55.05502	12124.6
56.05046	1162.1
57.03428	1213.1
57.07084	2961.8
60.08874	819.4
62.06083	21720.0
67.0549	16938.8
68.05041	614.2
68.05847	890.0
69.03426	1058.1
69.07054	16668.5
69.41286	675.0
70.05989	4006.2
70.06593	3286.9
70.07395	784.4
71.05	4714.3
71.06984	751.3
71.08634	3362.9
72.08151	5624.8
76.04001	8706.2
79.05486	12265.6
81.06546	908.8
81.06652	866.6
81.07047	65362.3
81.07534	1437.3
82.07369	5711.4
83.04961	8956.8
83.08608	18281.2
84.04495	1213.5
84.08129	3620.8
85.06541	10429.7
85.10227	1256.7
86.06853	1000.7
86.09702	4050.4
87.04474	930.8
88.02206	32822.8
89.06001	1148.4
90.01789	816.0
91.05456	7254.8
93.07037	22910.5
94.07379	1067.9
95.04961	3354.9
95.06071	1031.7
95.07977	902.4
95.08092	812.0
95.08601	47233.6
95.09222	726.6
96.08074	1039.3
96.08955	4285.2
97.06529	7597.0
97.1016	9508.7
98.06112	968.6
98.09749	890.3
98.10452	775.9
99.04462	3436.1
99.08086	12742.0
100.08472	958.0
101.0602	12504.6
102.05521	730.3
103.49411	687.7
105.06332	1028.2
105.0702	19048.9
105.07668	941.0
106.07365	1015.0
107.04981	3550.3
107.08589	32714.9
108.08907	1568.5
109.0654	5044.8
109.10154	76701.9
110.10484	6035.8
111.08104	4406.4
111.11725	4179.8
113.05997	1080.9
113.09638	4756.0
114.0665	4361.1
114.09976	739.5
115.07611	1727.9
116.07109	1493.8
117.06993	6479.5
118.08675	1275.9
119.08581	21943.3
120.08119	2742.2
120.08917	2523.3
121.06554	5611.8
121.10143	28843.0
122.10508	4674.7
123.08084	4552.1
123.11704	14388.4
124.12085	1063.3
125.0603	1010.3
125.09644	12295.2
126.02193	803.4
126.0915	9295.5
126.09949	1159.9
127.07547	1835.5
127.11189	16895.6
128.11581	993.5
129.07022	7304.6
129.09128	3162.6
130.06572	977.3
131.08559	17387.8
133.10135	22044.6
134.01822	1643.1
134.02719	101710.9
134.10478	1642.3
135.03053	4974.1
135.08057	5561.6
135.11705	22765.0
136.02316	3376.7
136.0618	5363.1
136.12064	3082.2
137.04611	18297.0
137.05811	872.3
137.06079	878.1
137.09648	5370.4
137.13306	4269.0
138.09117	1002.4
139.05028	1652.9
139.07585	3612.3
139.112	4878.8
140.07047	991.6
141.0695	1023.0
141.09125	4194.0
142.93919	1161.2
143.08556	15630.7
143.09503	895.0
143.10683	2622.4
144.04457	16812.8
144.1017	1727.7
145.04861	1300.8
145.10124	39073.3
145.11279	1011.7
146.02789	1043.3
146.10515	4245.2
147.08055	1901.3
147.11693	31921.6
147.12814	1337.7
148.12054	3100.4
149.09628	11636.0
149.13255	15844.7
150.10033	1383.2
150.13666	1292.3
151.07597	1261.7
151.11221	4942.0
153.09125	1172.1
155.07411	847.3
155.08556	7731.7
157.1011	18716.8
157.12212	986.8
158.02916	821.5
158.08209	3293.1
158.10524	4130.0
159.08145	3643.5
159.11688	29673.6
160.1209	4555.6
161.09682	5070.4
161.13274	20466.6
162.09152	1723.4
162.13634	4459.0
163.11209	4659.1
163.14838	11971.9
164.1525	1609.7
165.09132	1773.6
165.1274	3470.5
166.08583	3071.1
168.1028	4095.7
169.10143	14672.9
170.10463	972.4
171.0804	999.4
171.11688	20349.2
172.12083	3760.7
173.13272	17256.4
174.13626	1234.3
175.07486	1119.8
175.11203	9283.5
175.14806	11405.2
176.11623	951.1
176.15269	918.5
177.0909	887.2
177.12724	6171.8
177.16414	3653.2
179.10786	944.7
179.14369	1165.4
180.10309	1662.0
181.10233	1455.0
181.1218	979.5
183.11714	12064.5
184.12112	1271.8
185.09677	1149.3
185.13243	13390.4
186.11336	868.6
186.13661	3052.5
187.11261	3938.4
187.1485	13303.8
188.15208	1631.8
189.12724	8026.7
189.16379	9216.2
190.13176	1331.4
190.16818	1340.5
191.10666	3098.8
191.14394	3187.5
193.12379	1267.1
195.11758	6564.7
195.1375	1098.6
196.14113	896.2
197.13269	16171.7
198.13667	3138.0
199.11298	1645.4
199.14847	19757.3
199.16556	1056.1
200.15172	4625.8
201.12831	4998.3
201.16389	14639.2
202.16812	3461.3
203.1075	1319.1
203.14311	5882.6
203.18021	4052.4
204.14052	1844.1
205.1591	3313.5
207.11752	1248.2
207.13676	1191.7
207.17606	862.7
209.13277	11881.6
210.13715	1312.9
211.11084	894.3
211.14838	26247.2
212.15256	4745.9
213.1322	1466.7
213.16396	53940.5
214.16722	9257.3
215.10876	888.6
215.1447	8254.0
215.1792	13268.6
216.14677	921.3
217.15845	10760.8
219.13889	3450.6
219.17433	1473.2
221.13438	945.0
221.15439	1553.6
223.14914	7534.3
223.16916	1360.8
224.1521	1098.4
225.16402	15248.4
226.1676	2977.2
227.14391	4695.4
227.17917	10740.3
229.15927	6969.4
229.19566	4120.8
230.16283	2754.8
230.19902	792.1
231.13919	2457.4
231.17439	23827.7
232.17773	3241.3
233.15388	1836.5
235.14809	3265.3
235.17024	11123.4
236.17464	1269.1
237.16486	6868.8
238.16747	1462.7
239.14319	1104.7
239.17984	12338.5
240.1833	1611.7
241.15887	3455.2
241.19533	16719.7
241.28697	768.1
242.19998	1594.8
243.17413	6240.8
243.21109	3250.7
244.21506	901.0
245.15508	1117.2
245.19072	1858.8
247.1703	1179.9
249.16391	4029.6
249.18692	861.0
251.17943	22506.1
252.15993	1404.9
252.18237	6463.7
253.19505	24805.0
254.19975	5256.6
255.17549	4228.9
255.21095	10146.7
256.21429	1633.9
257.19052	7290.4
257.21988	1146.9
258.1944	1267.8
259.1701	1736.2
259.20642	5497.0
261.18658	897.3
263.18051	1661.3
265.19614	7373.7
265.22046	843.0
266.20016	1669.8
267.17587	1232.6
267.2113	6532.8
268.21527	1269.1
269.19067	10473.8
269.22296	1403.5
270.19489	4767.7
271.17783	1494.1
271.2056	16319.3
272.21011	5189.1
273.19089	5493.0
273.22198	5489.0
274.19171	884.1
274.22482	3415.8
275.17673	1202.6
275.22824	974.9
279.2106	7444.2
280.21451	1700.5
281.19507	1508.9
281.22787	8632.5
282.22906	1049.1
283.1727	3226.0
283.20633	3086.6
283.24265	3630.0
285.18924	1169.9
285.22156	3347.2
286.19171	804.4
287.13727	1121.6
287.20032	6560.5
288.20508	1215.2
289.15466	4526.1
289.18491	848.3
289.21741	3911.4
291.16846	937.4
292.2258	1141.8
293.22614	4253.7
295.1734	1017.5
295.20477	1874.0
297.2215	14871.2
298.22549	4512.3
299.23697	7180.0
303.2001	977.5
303.2338	1692.0
305.2272	4128.9
307.24274	1255.2
309.12317	19151.7
309.1557	1103.3
309.22205	1280.1
309.2576	23361.7
311.20462	1026.3
311.23703	4006.4
313.21783	1663.6
315.23389	4166.5
317.24942	1849.9
319.24301	3792.4
321.25723	7915.7
322.26373	2952.5
323.23779	4874.0
324.24011	1091.1
325.25256	7420.1
326.25693	2987.5
327.2681	1044.2
329.24857	1309.1
337.25287	10010.5
338.25845	1059.7
339.26733	10186.8
340.2356	1053.6
340.2724	2669.9
341.2485	4782.8
351.23264	1181.8
351.2699	1750.8
353.24869	4999.0
355.26285	11271.7
361.28922	17003.9
362.29373	4665.7
363.30792	1158.1
367.29849	1218.1
369.31686	4030.4
371.25906	5990.3
372.26401	1312.5
373.27762	2723.2
378.28873	3638.7
379.26169	3406.3
379.3002	86660.5
380.30347	24273.6
385.30719	4220.6
389.22739	1003.7
396.25925	1192.4
396.29996	9531.9
397.23352	1420.3
397.31128	109965.4
398.23416	2071.3
398.31406	34434.4
401.21683	1018.9
414.30316	29502.0
415.24185	1443.8
415.32776	30924.1
416.32904	11221.8
432.24115	7618.5
432.31638	30953.0
433.21777	23572.9
433.25818	28192.0
433.33301	22284.5
434.21494	6472.4
434.26492	12963.5
434.32889	103288.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003O9
PEPMASS=434.326722
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 39.0475; sirius atomic difference: 3C, 5H, 1N, -1O; buddy atomic difference: 3C, 5H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003O9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003O9
SCANS=2673
ADDUCT=[M+H]+
EXACTMASS=433.31942194
FORMULA=N/A
SPLASH=splash10-066r-0679600000-6195e8737edfcdb39123
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.03893	436.0
80.27824	20.0
81.06927	236.0
82.65393	20.0
84.08066	284.0
85.06477	204.0
85.56373	120.0
88.03821	204.0
89.05963	236.0
91.05267	244.0
93.01818	124.0
95.08524	248.0
95.12569	88.0
96.56008	20.0
97.06314	180.0
97.10001	204.0
99.08179	264.0
100.04285	252.0
100.07466	188.0
105.07372	536.0
107.08441	240.0
107.09882	68.0
107.4942	20.0
109.09856	368.0
109.29699	88.0
111.07914	208.0
111.11468	200.0
113.09732	244.0
114.84642	20.0
115.0745	196.0
116.44128	20.0
118.59424	20.0
119.08886	300.0
121.06642	224.0
121.10276	196.0
122.10109	244.0
123.1181	216.0
123.44258	20.0
125.05804	192.0
125.0944	332.0
127.11233	252.0
129.06699	64.0
130.08458	168.0
131.08037	236.0
133.10202	328.0
133.81212	20.0
134.10664	200.0
135.11684	476.0
136.11841	228.0
137.04176	180.0
137.05806	208.0
137.13017	264.0
137.15117	156.0
137.49129	20.0
138.10039	204.0
139.07164	240.0
141.09045	240.0
141.12823	168.0
143.08478	604.0
143.10954	232.0
144.06958	336.0
145.09657	380.0
145.24599	60.0
145.95366	48.0
147.0461	196.0
147.07985	224.0
147.1144	1216.0
148.12157	260.0
149.09616	192.0
149.13129	448.0
150.13097	100.0
151.07368	204.0
151.11778	504.0
153.09532	284.0
153.12485	124.0
155.10664	160.0
157.09813	248.0
158.08398	436.0
159.11584	1176.0
160.11815	108.0
160.7527	80.0
161.09315	184.0
161.13387	976.0
162.09645	292.0
162.13521	268.0
163.11316	188.0
163.14713	120.0
164.07738	232.0
164.14946	220.0
165.1199	104.0
166.08438	244.0
167.03883	128.0
167.11018	248.0
167.3756	20.0
168.10913	188.0
169.10326	212.0
169.12395	292.0
171.1161	348.0
171.88336	60.0
173.13451	464.0
174.13742	212.0
174.1584	80.0
174.38673	20.0
174.42612	56.0
175.0726	124.0
175.1147	224.0
175.14772	392.0
175.17267	220.0
175.20416	124.0
175.39391	132.0
176.11581	176.0
177.09334	228.0
177.12781	372.0
177.15776	264.0
177.56721	20.0
178.13458	336.0
179.00328	20.0
179.06181	176.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OA
PEPMASS=435.288727
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 40.0095; sirius atomic difference: 6C, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OA
SCANS=2674
ADDUCT=[M+H]+
EXACTMASS=434.281426806641
FORMULA=N/A
SPLASH=splash10-014s-1930000000-c86b610d84518eeabe7e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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251.18047	7305.2
253.15871	2830.0
253.1956	3236.2
255.17395	5275.0
255.20972	1759.7
257.15424	1738.3
257.19064	2212.6
259.16943	5825.7
263.18011	3674.6
265.15897	3781.1
265.19479	4151.5
267.17389	5988.6
267.20905	1561.0
269.19061	3756.4
271.17014	1969.4
271.20074	1402.1
273.18576	2173.0
275.17911	3342.6
277.19623	1912.1
279.17471	4133.3
279.2067	1533.0
281.15839	1560.6
281.19073	4635.4
281.22626	2189.8
283.17023	2934.4
283.20407	2537.8
285.18393	2220.3
289.19437	2167.0
291.21222	2050.6
293.189	5883.3
295.1691	3638.1
295.20468	1932.4
297.18652	3319.8
299.20096	2847.3
303.21451	1563.6
305.2244	1782.8
307.16974	1678.5
307.20609	2747.1
309.18561	1807.3
315.21103	1628.1
319.20517	2869.2
321.21997	1987.5
323.20078	2799.6
323.24066	1757.5
333.21976	2971.6
337.21704	2200.0
349.2529	1926.1
361.25354	2583.6
371.27252	2131.2
377.2428	2472.8
389.28369	21710.3
391.25159	2771.2
391.30093	5076.7
399.25424	1863.8
407.29529	3411.2
417.22754	2221.2
417.27432	14570.9
435.2352	28395.5
435.28754	57528.9
435.33524	3788.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OB
PEPMASS=435.309819
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 40.0306; sirius atomic difference: 3C, 4H; buddy atomic difference: 3C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OB
SCANS=2675
ADDUCT=[M+H]+
EXACTMASS=434.302519426491
FORMULA=N/A
SPLASH=splash10-000t-3932100000-1fa025f95e61f72f84e4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01834	1963.2
55.05472	14266.2
57.03394	9674.6
57.07042	2797.4
58.06578	1169.7
59.04957	2490.9
67.05455	24175.0
69.03378	6189.3
69.07018	15929.8
70.0655	15932.8
71.04945	16465.1
71.08576	1886.2
72.08092	2648.6
73.02866	5963.0
74.06036	1649.1
76.0216	1648.1
79.05425	16568.7
79.28548	1375.6
81.0336	1530.4
81.07002	50403.9
82.06335	1256.5
82.0734	2385.4
83.04936	13700.1
83.08559	19471.4
84.04446	1734.2
84.08073	9253.4
85.02835	6574.2
85.06483	22595.9
86.09642	10508.5
86.9899	1844.7
87.04401	11156.2
88.03944	3263.2
89.05969	22861.2
91.05424	21973.1
93.06981	40994.1
95.04928	8794.4
95.08548	60815.5
96.08096	1508.3
97.02865	3478.6
97.0648	52381.0
97.10107	6079.3
98.06001	2284.3
98.98405	1401.1
99.02644	2230.6
99.04349	1776.6
99.08035	19260.1
100.07556	2862.5
101.05977	1754.7
105.06985	40299.7
106.0733	2634.4
107.04842	2649.3
107.08555	33805.9
108.85046	1443.8
109.06469	7814.6
109.10118	36347.7
110.09645	1555.0
110.1041	1865.3
111.02613	17206.8
111.08055	17444.2
111.11654	2407.6
112.07581	1662.6
113.09592	13356.7
115.07543	1759.1
116.07061	2778.1
117.06995	8121.6
119.08549	86940.1
120.08076	2438.9
121.06464	17180.7
121.10106	29658.6
122.02686	7126.2
122.38853	1724.9
123.08031	13011.5
123.11641	11802.1
125.05977	6622.4
125.09634	8718.0
126.02187	5949.6
126.09137	6399.5
127.07558	6159.5
127.11154	1882.1
128.10698	5650.7
129.09084	12848.4
129.10204	7595.5
130.05032	2127.9
131.08542	23509.4
132.08833	2524.2
133.06427	2023.4
133.08548	9939.1
133.10117	85789.4
133.11137	2743.7
135.08052	9212.1
135.08997	1519.3
135.11676	29014.8
137.09636	11033.7
137.13235	2332.4
139.112	2541.4
141.09076	2001.5
143.08542	27607.5
143.10649	1487.2
145.10118	47479.5
146.1048	1747.0
147.08011	3701.6
147.11674	27551.7
149.09602	9861.3
149.13264	13352.7
151.11191	8731.6
154.1595	2150.4
155.06979	1849.0
155.08528	7068.4
157.10095	20330.4
159.10338	2973.9
159.1167	46144.3
160.12035	6369.9
161.09579	34117.8
161.13255	24101.7
162.13547	2189.6
163.11172	6268.0
163.14835	7729.1
165.09131	1684.1
165.12708	6056.2
167.0876	1843.4
167.10573	2266.6
169.10075	15716.1
171.11649	18693.0
173.09622	5822.4
173.13249	24779.9
174.13686	1522.9
175.09682	3431.0
175.11174	11096.7
175.14792	8643.3
177.12733	14962.4
177.16388	2219.7
179.10672	62873.1
179.12257	2091.5
179.14331	6303.0
183.11671	22251.8
185.09555	2131.4
185.13232	15762.8
187.11093	2137.7
187.14815	15318.5
189.12715	7096.8
189.16359	7511.8
191.10658	1906.5
191.14265	2741.1
195.11693	6583.8
195.13736	1508.3
197.13295	16048.3
199.14798	16330.0
201.12747	5907.7
201.16284	8916.2
203.1427	3141.5
207.11636	2742.7
207.13765	1745.3
208.16962	3141.9
209.13248	13887.2
209.15123	2405.4
211.1485	13757.0
213.12694	7260.7
213.16367	18197.8
215.14342	6787.2
215.1799	6496.9
219.13837	2901.1
221.15486	2739.2
223.11436	3080.8
223.14868	11515.8
223.54128	1655.9
225.16463	8700.7
226.18098	1918.9
227.12109	1584.8
227.1425	10911.3
227.18063	8626.9
229.15822	5910.1
229.19481	2762.7
231.17416	2524.4
231.21075	2652.1
237.16434	8367.0
239.12778	6932.0
239.18063	21772.9
241.15921	13356.6
241.19516	8706.1
243.17488	1813.7
245.1907	2019.7
249.16597	10733.3
251.17888	9110.8
253.15793	2565.9
253.19548	12867.4
255.17433	6184.9
255.21036	2402.1
257.1897	6668.2
258.15228	5578.9
259.20505	5767.2
263.17722	3005.4
263.20206	1723.1
265.15808	2996.2
265.19376	1819.9
267.17426	23910.4
267.20978	2634.0
268.18161	19327.9
269.19089	10176.9
271.20703	2677.1
275.17639	1948.0
277.21686	16853.7
278.21857	8744.6
279.20825	3318.9
281.19217	1965.3
281.22595	7540.7
291.1781	2225.5
293.19321	1976.4
293.22412	1841.0
295.2052	9529.2
295.23898	1546.4
297.21957	3115.7
299.14255	28910.7
299.23651	3161.2
299.51971	1439.0
300.14459	2512.1
305.22504	5468.7
307.20377	2452.2
307.23923	2249.4
309.18774	1918.3
309.22247	2637.2
311.23618	5621.5
312.16171	7734.0
313.16135	1591.9
323.23669	7686.2
330.17346	33818.9
331.17477	13508.6
337.25046	2285.0
339.2691	3295.2
345.25763	3445.2
347.27548	3316.7
363.26843	31971.8
371.1178	5758.7
374.1907	1974.8
380.2233	1553.5
381.27682	46465.8
381.31702	6239.3
382.31232	30499.5
389.13245	11769.3
398.23547	9972.0
399.24005	6531.3
399.28793	70812.7
400.32724	15643.6
416.24567	12802.5
417.25003	5010.5
417.29974	21548.7
418.33542	11781.8
434.28934	2949.8
435.23303	11520.3
435.30936	25202.9
436.34427	16907.6
447.34595	13832.3
448.35281	3347.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OC
PEPMASS=435.33
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 40.0508; sirius atomic difference: 7C, 4H, -3O); potential ISF/adduct/isotope; spectral match to CCMSLIB00000849318, NCGC00385750-01_C30H44O3_(22E,24E)-3-Oxo-9,19-cyclolanosta-22,24-dien-26-oic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OC
SCANS=2676
ADDUCT=[M+H]+
EXACTMASS=434.3227
FORMULA=N/A
SPLASH=splash10-0592-1920000000-518d6920cd283022de9e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05482	14072.5
57.07033	7604.5
59.04976	2826.4
64.64417	13778.5
64.64745	3330.4
66.89392	1838.4
67.05482	14140.9
68.63416	1790.5
69.03426	13811.7
69.07043	25083.7
71.08604	1799.1
79.05463	7703.6
81.0704	51693.5
83.04972	4357.9
83.08595	14928.6
85.06512	3273.6
87.87356	1829.8
91.0546	12412.8
93.07024	35556.3
95.08591	79344.6
96.77406	3460.3
97.06489	3669.0
97.10134	7045.2
101.29771	1852.6
105.07022	37500.8
107.08582	75182.5
108.08925	3134.0
109.06494	11697.1
109.10144	53153.5
111.08081	15489.2
111.11713	2359.4
113.09612	3870.4
114.09181	2458.1
117.07	11242.3
119.08566	52424.9
121.06503	4002.1
121.1014	74143.5
123.08034	17493.7
123.11699	31145.5
125.09607	3486.2
129.06935	4520.3
131.08565	36522.4
133.10123	60868.7
134.10486	2096.5
135.08047	45152.8
135.1169	42430.5
136.08408	1987.3
137.08551	3145.7
137.09595	57573.3
137.13243	10303.4
138.09915	2017.1
143.08603	22504.5
145.10123	60013.4
146.10457	2298.3
147.08012	7742.9
147.11679	52285.0
149.09616	61931.9
149.13234	30070.7
151.11131	7748.6
151.14764	2225.9
155.08549	15442.6
157.10129	36655.4
158.10559	1989.7
159.08035	3759.2
159.10497	3478.0
159.1169	61034.9
160.12018	2228.8
161.09567	14121.5
161.13254	49442.5
162.13586	3528.7
163.11179	15358.2
163.14815	25733.8
165.12799	4684.5
169.10155	22300.5
171.1169	41516.3
173.09593	4150.5
173.13234	55379.9
174.13675	2797.9
175.11147	17055.1
175.14813	33384.7
177.12753	12136.0
177.16356	7210.5
179.14334	2344.6
181.10062	8006.8
183.11685	30701.5
185.13252	36953.5
186.13683	2439.6
187.11192	10312.6
187.14809	43551.2
188.15221	4287.5
189.12755	18704.9
189.16357	17819.8
191.14316	18311.1
191.17911	3321.0
195.11708	14003.5
197.13266	25370.6
198.13715	3159.3
199.11154	8351.0
199.1481	44671.1
200.15335	3432.7
201.12752	17265.0
201.16388	34032.7
202.16672	3294.2
203.14299	20726.8
203.17921	10918.4
205.15813	7387.2
207.11673	7635.6
209.13275	12449.2
211.14867	26647.9
212.15277	2770.0
213.12708	8761.7
213.16393	31766.8
214.16718	4245.8
215.14326	17096.8
215.17928	18166.3
217.15973	15598.5
217.19394	6698.8
219.17447	2474.3
221.13272	3508.7
223.14807	15903.9
224.15446	2278.3
225.16354	19280.9
226.16713	2013.6
227.14281	3787.9
227.17894	17007.7
229.15936	15442.1
229.19473	9181.8
231.17387	7568.0
235.14787	4536.8
237.16391	13116.8
239.17947	11029.8
241.15845	11749.8
241.19456	10376.7
243.17368	7811.4
247.14716	2403.8
249.1635	3786.0
251.17905	10066.3
253.19528	9024.8
254.1993	2344.5
255.17366	8497.1
255.20995	8163.6
257.1535	2404.7
257.18973	4111.6
263.17886	7212.3
265.1944	8515.0
267.17401	8959.0
267.21106	11202.1
269.18912	7626.4
269.22504	2732.1
277.19586	3741.7
281.18985	7741.4
281.22546	6714.7
283.20572	4297.3
289.19443	2828.8
291.21167	3205.6
293.19144	2086.1
293.22577	4161.6
295.20441	3235.2
305.2262	4274.1
307.20377	2933.1
309.22061	3497.0
319.23984	2420.4
321.22104	3000.0
323.23657	9082.5
331.24234	4503.2
333.22	2866.9
335.23584	2808.4
339.23083	2211.6
359.27487	2878.2
361.25287	3717.9
371.27515	2286.2
373.2861	1985.7
374.25369	2108.1
375.26624	3231.3
377.28406	4592.9
389.2811	3713.8
389.32489	2691.0
390.28659	2311.3
391.29727	2445.4
399.30505	4134.7
405.31476	2498.3
417.3157	46132.3
418.31763	10275.5
435.32709	38879.2
436.32852	7789.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OD
PEPMASS=435.325611
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 40.0464; sirius atomic difference: 7C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OD
SCANS=2677
ADDUCT=[M+H]+
EXACTMASS=434.318311236149
FORMULA=N/A
SPLASH=splash10-053j-2940100000-64bfb1dff191276f06e2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01862	8469.5
55.05489	65871.6
55.05787	5062.0
57.03405	8391.1
57.07053	79681.4
59.04975	12368.2
63.04015	4257.4
67.05483	91960.5
67.05887	4391.1
68.058	5375.1
69.03416	19656.7
69.0705	183124.7
70.07403	9753.8
71.04974	41959.4
71.08603	30717.7
74.09701	181704.8
75.10046	7765.5
77.03987	4613.3
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81.06241	6104.1
81.07042	352115.2
81.07458	7318.5
82.07376	18055.8
83.04955	30407.0
83.08601	121967.5
83.09133	9151.3
84.08933	5451.9
85.06529	135823.0
85.1016	10935.2
86.0689	5260.6
87.04458	16774.0
89.06026	61746.0
91.05467	63485.4
92.05832	5419.3
93.0703	222696.4
94.07376	13089.6
95.04967	23829.6
95.08591	380778.4
96.0894	21901.4
97.06516	44453.2
97.10154	55872.3
98.46134	4375.5
99.02761	4882.2
99.04426	6776.2
99.0806	27236.6
105.07015	160133.4
105.07823	5001.1
106.07362	12484.6
107.04936	16811.3
107.08582	264810.6
108.08878	24155.0
109.06504	39717.7
109.10145	319417.5
109.32221	4435.7
110.10435	21089.8
111.04427	5758.6
111.08069	35348.7
111.11718	32195.6
113.05994	15807.8
113.09614	14079.3
115.0546	5466.6
115.07499	11119.3
117.07	57696.2
119.08569	213383.3
120.089	22722.0
121.06482	26076.7
121.1013	275888.2
122.10503	24058.9
123.08063	42341.6
123.11694	212403.2
123.1271	8448.0
124.12034	11481.7
125.05976	12634.6
125.0957	30647.4
125.13342	5194.7
127.07558	9482.1
127.11197	16421.1
129.06992	21621.6
131.08557	103121.2
132.08943	7582.4
133.06502	21002.8
133.08676	24053.0
133.10115	529110.2
134.10463	37977.1
135.08032	40415.6
135.10785	3791.8
135.11679	273200.3
136.11996	30519.7
137.06023	8106.6
137.09625	56070.7
137.13243	121601.1
138.13683	7008.8
139.07544	14760.2
139.11147	30957.9
141.07001	14596.3
143.08539	66811.9
144.08983	5487.8
145.06465	15741.1
145.10124	166659.2
145.11154	2886.7
146.1048	16811.6
147.08061	51349.6
147.11681	271995.9
148.12003	26466.1
149.05975	16387.9
149.09608	108211.0
149.13237	105395.6
150.09988	7926.4
150.13612	15238.8
151.07565	10046.3
151.11171	51061.3
151.14792	18348.5
152.11469	6226.6
153.09109	10448.3
153.12737	92482.2
154.13043	6090.8
155.08516	48478.6
155.10725	8396.0
156.08992	6609.7
157.06502	6996.2
157.10124	90741.9
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164.1145	7029.7
164.15196	8438.6
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167.0849	7357.9
167.10638	17875.7
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171.08093	34083.1
171.11676	95005.7
172.12131	17451.3
173.09659	28817.0
173.13249	202020.1
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187.07982	8151.8
187.11166	403473.5
187.14793	122278.3
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284.1756	5595.4
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293.15359	7145.1
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294.23178	7818.3
295.16827	8620.3
295.20422	17818.3
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313.21661	20620.6
317.22678	6024.0
319.20413	8311.1
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321.22076	10822.3
323.23627	11790.3
324.23846	6043.2
325.21692	11473.5
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331.24268	8126.2
333.22006	17404.6
333.25766	16377.2
337.21292	7183.3
337.25317	8871.6
339.26852	6137.9
341.24631	18731.9
347.23517	14572.9
347.27649	10291.3
349.25027	10898.5
351.23148	10046.0
353.24701	11594.6
355.26321	7735.5
359.2334	5966.3
361.25314	6394.9
363.27005	9012.2
365.24521	5658.1
375.22958	11193.6
377.24533	9819.9
379.2605	6762.9
381.27863	12266.3
389.27216	5984.4
389.32376	48808.2
390.32404	19946.4
391.3364	19850.4
401.27914	34338.8
402.28375	6256.8
403.30219	6842.9
407.33093	37515.8
408.33405	10132.0
417.32431	31731.6
418.32495	8015.5
419.29193	35494.1
419.33652	18999.6
420.29547	14504.5
421.30908	42224.9
435.27542	157205.3
435.33221	62139.6
436.27792	53602.5
436.33575	27799.3
437.29431	290384.0
437.35013	63304.1
438.29553	66911.0
438.35089	27291.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OE
PEPMASS=435.325673
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 40.0465; sirius atomic difference: 7C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OE
SCANS=2678
ADDUCT=[M+H]+
EXACTMASS=434.318373353521
FORMULA=N/A
SPLASH=splash10-007a-2941100000-ccdfe48858ab214f8580
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01839	24662.4
55.05495	115734.1
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60.04496	117538.4
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74.09258	26672.2
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75.6305	17387.9
77.03973	19014.0
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81.07043	517912.4
82.07368	23904.9
83.0499	102265.4
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84.54457	19824.0
85.0653	226625.0
91.05445	101539.8
93.07024	472044.2
94.0735	28582.3
95.04967	34504.2
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96.08911	44417.2
97.06511	96214.8
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99.08083	99515.0
105.07009	286685.2
106.07355	27386.6
107.0494	24520.4
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109.06508	94079.3
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111.11707	35182.2
113.09638	114456.6
113.84859	17630.6
117.0698	65364.9
119.08572	653145.4
120.08886	69828.6
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121.10133	768396.4
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124.0837	18202.9
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133.10114	896395.9
134.10464	90856.6
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145.1011	429146.6
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153.12767	90230.0
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156.09052	23814.7
157.10124	338097.8
158.10522	31362.6
159.08092	20806.7
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162.13564	40603.1
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163.14818	153751.2
165.12743	195939.1
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169.10124	227503.0
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170.10625	38840.1
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173.13252	474330.6
174.1364	80193.4
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177.12714	339673.6
177.16364	70165.1
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179.08537	21922.9
179.14276	92111.8
181.10091	467478.1
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183.11678	342466.2
184.12198	57192.5
185.13229	426734.9
186.13675	39867.5
187.11156	66864.8
187.14793	323227.8
188.15222	38029.0
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189.16331	129285.9
190.13382	37616.7
191.14291	166807.5
191.17868	42332.9
193.10228	27449.0
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194.10895	35546.2
195.11697	198271.8
195.1362	32127.0
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197.11584	11104.8
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200.15158	53984.4
201.12842	118070.6
201.16359	216366.1
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203.10672	27698.7
203.14352	132462.3
203.17955	57755.5
204.1483	23050.6
204.18314	17058.1
205.15843	181353.8
206.16246	28209.5
207.11646	56157.4
209.13243	338238.0
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211.11226	36068.6
211.14787	204514.4
212.15178	31102.6
213.12762	66754.1
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214.1671	35379.9
215.14287	101517.0
215.18022	96606.8
216.80864	151105.6
217.15875	113948.9
217.19577	30864.3
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227.14272	59202.4
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239.14275	39329.8
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243.20912	48473.7
244.17625	26817.0
245.19019	78501.8
247.1474	23357.7
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265.19467	735927.9
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278.2009	23858.3
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280.21271	30688.5
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281.22681	53006.4
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293.22604	40405.6
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295.2413	29396.1
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297.18524	18762.4
297.22064	73026.4
299.23703	73004.4
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319.20337	28540.7
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323.23672	283977.8
324.24005	69632.3
325.25122	24231.2
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333.21982	49527.8
333.26077	28845.8
334.22433	27074.5
335.23734	58296.9
337.25052	44675.9
343.2395	24933.1
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365.28662	33716.9
367.26099	22241.6
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395.28711	102595.3
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396.29831	20705.3
399.30508	36697.4
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417.31488	296150.8
418.31689	110000.3
419.33038	232086.1
420.33264	52093.9
435.3251	817526.8
436.32755	317566.5
437.34097	1362430.8
438.23767	78703.9
438.34399	326965.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OF
PEPMASS=435.325836
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 40.0466; sirius atomic difference: 7C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OF
SCANS=2679
ADDUCT=[M+H]+
EXACTMASS=434.318536181641
FORMULA=N/A
SPLASH=splash10-052r-1931200000-5cddeca4271011310b81
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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69.06979	20954.3
69.62351	2798.6
78.00862	2567.3
79.05413	11541.4
81.06976	33876.8
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84.1635	2868.6
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93.06973	37480.2
95.04906	6869.1
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97.06466	5722.1
103.05446	2813.2
105.06982	39228.7
107.04893	7683.9
107.08157	3490.5
107.08541	52755.3
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117.06991	7380.6
119.08546	54888.8
121.02835	10805.2
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121.1011	48532.5
123.11674	23331.0
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125.09592	2547.0
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129.06989	12799.5
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131.08545	35382.8
133.10115	40942.2
135.08014	3075.3
135.11674	34955.4
137.13242	5544.4
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142.07764	10018.9
143.08545	34071.2
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145.10114	51544.9
146.59982	2603.6
147.08049	4101.1
147.11682	31490.5
147.87883	4381.7
147.88718	5029.6
147.89754	6358.2
147.90686	8193.6
147.91692	6989.2
147.92609	4163.7
149.13231	14445.5
155.08556	20752.7
156.09334	8880.7
157.10118	37100.8
158.10904	6143.2
159.08011	3879.2
159.11682	51244.1
159.64255	2558.4
161.09575	3982.6
161.13248	18296.9
163.11165	18847.5
163.14801	4114.1
165.06955	2637.5
167.08539	3940.0
168.09305	2901.0
169.1012	27851.5
170.10899	12190.4
171.08072	2934.0
171.11682	42473.3
172.1244	3421.0
173.09607	3431.0
173.13249	27971.2
173.48204	3350.0
175.11145	6161.6
175.14816	15861.1
179.03362	8122.1
179.08505	3051.3
179.1431	3891.9
180.09351	4047.1
181.10103	12347.3
182.10889	3280.5
183.02885	3108.9
183.07983	2789.3
183.11685	37564.0
185.13249	49623.3
187.11221	3285.0
187.14807	33640.0
189.16399	9118.6
191.1429	6838.4
193.10123	5029.3
194.10864	4297.2
195.1169	25257.5
196.12451	5899.5
197.04469	4756.6
197.13245	25471.8
199.14819	21792.9
201.16377	15650.9
202.0777	4818.6
203.14308	7221.0
203.17989	4281.2
207.11656	11273.9
208.12515	3098.9
209.13258	25091.0
210.14052	5414.9
211.14813	23086.1
213.16373	12591.8
213.41615	2924.8
215.17949	5700.6
219.11688	5848.7
221.13261	9606.4
223.14824	19012.2
224.15742	3166.0
225.16371	16505.1
227.17958	10288.9
229.12273	3708.5
229.15897	3268.7
233.13171	4823.8
234.14041	4463.2
235.14832	13261.2
236.15552	4261.2
237.16364	18760.6
239.17929	11108.6
241.15797	3175.5
241.19456	7514.4
243.17424	3494.3
245.13231	4558.7
247.14816	7818.9
249.16379	13339.3
251.17952	12052.3
253.19527	13125.9
255.21071	6901.6
259.14767	4419.9
260.15598	3191.2
261.16354	6916.4
263.17938	7502.9
264.18747	11450.8
265.15881	2716.1
265.19534	13307.0
266.20294	2833.1
267.21069	9611.8
269.22601	4809.5
271.09708	2755.3
271.20535	3523.8
275.17972	9075.7
275.47012	3263.0
277.1947	8283.4
279.17651	2855.8
279.21091	13792.8
281.19162	3108.6
281.22665	9063.9
283.20587	3064.2
285.22159	5380.5
287.18045	2944.9
289.19516	3931.4
291.21027	5515.6
293.19	4552.7
293.22662	7220.4
295.20602	5781.7
295.24155	5155.0
297.22119	18951.2
299.09137	3547.5
303.21017	6029.8
305.22647	7890.6
307.24243	8823.3
309.25708	13818.1
311.09122	6336.8
313.21625	9334.6
315.08517	3949.0
319.24155	3251.3
323.23688	4369.6
325.25348	3103.1
331.24176	6393.3
333.2215	3444.4
333.25809	5507.8
334.56482	3241.5
336.95523	2517.0
339.23291	3881.8
345.25757	4367.3
349.25485	2462.9
349.28687	2528.5
351.11832	2775.8
351.23108	4751.6
363.26736	6263.7
366.25488	2814.2
379.26364	6770.6
389.3204	32703.3
391.33612	33923.1
399.30493	14839.4
402.29239	3397.0
407.33081	41924.1
417.28537	1715.3
417.31534	59639.6
435.15839	3267.9
435.27173	5584.5
435.32559	207067.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OG
PEPMASS=435.326312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 40.0471; sirius atomic difference: 7C, 4H, -3O; buddy atomic difference: 7C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OG
SCANS=2680
ADDUCT=[M+H]+
EXACTMASS=434.319012333276
FORMULA=N/A
SPLASH=splash10-0609-2921100000-7d1675f6e0ee0d3431a3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.05618	1136.2
53.83785	1154.1
55.05495	5001.1
57.07063	1375.1
64.36617	4108.6
64.36977	10452.6
67.05502	2767.3
69.07056	9358.0
76.0207	1225.8
81.07046	9912.0
83.04962	1920.2
83.08609	8741.6
91.05458	2199.1
93.07038	8393.8
95.08605	19582.7
96.77449	2070.5
97.06516	1742.8
97.60503	1302.6
99.08077	2122.4
99.55859	1318.6
103.09788	1272.7
105.07037	10045.8
107.08584	20436.7
109.10154	20228.6
111.08122	1365.9
114.09235	1522.9
119.08608	14002.5
120.0888	1322.6
121.1014	24463.9
123.081	1839.0
123.11738	16526.1
125.09705	1437.6
131.08626	4973.7
133.1013	16548.6
135.08075	5182.5
135.11702	16234.3
137.09637	5063.7
137.13275	2889.9
142.16862	1222.9
143.08528	1655.7
145.10117	13887.2
147.08075	1275.7
147.11729	11855.1
149.0965	2681.9
149.13304	6708.8
157.10167	6496.2
159.08086	1480.3
159.11717	15062.5
161.09627	2223.5
161.13278	9930.0
163.14847	7062.6
165.12849	1638.6
169.10162	6054.4
171.11673	13595.0
173.13275	12367.8
175.11154	2488.5
175.14841	10410.4
183.11742	7574.9
184.28094	1499.6
185.13295	14267.5
186.13641	1989.1
187.11197	2014.2
187.14877	8135.9
189.12814	5313.2
189.16411	6910.6
193.12192	1929.5
195.11638	2945.5
197.13272	7170.4
199.11208	2298.1
199.14873	7927.8
201.1275	2839.6
201.16394	7722.5
203.14375	3053.1
203.17961	2298.6
209.13254	1960.6
211.14836	4861.6
213.12839	1701.4
213.16374	6237.5
215.17979	2701.6
217.15865	2308.7
219.13916	1648.1
223.14757	2332.3
225.16429	6552.2
226.16678	1474.5
227.17921	2350.6
229.15897	2230.3
231.17502	1808.3
237.16393	5128.8
239.17946	2425.9
243.13864	5221.2
249.16396	5678.4
251.1814	1700.1
257.15372	1912.1
263.18076	1880.9
265.19519	2991.2
267.17438	9038.5
277.19424	1345.8
281.22708	2463.6
285.18628	5076.0
293.22766	2645.5
305.22464	1748.9
311.20108	1584.4
319.2428	2553.3
323.2377	1948.4
331.24091	1845.2
333.25824	6527.2
334.2637	2097.5
337.2522	3096.7
339.23227	1802.2
347.23593	3174.6
349.25214	6608.5
351.23343	1962.9
361.2518	1579.8
375.26593	1798.5
375.3082	1602.9
379.26041	1663.2
379.30234	16815.0
381.43179	1263.3
387.91721	1415.5
391.2995	1738.3
392.27151	1384.4
393.28027	10369.4
417.26822	1566.3
417.31647	21128.7
418.31866	2298.2
434.31567	1381.5
435.32892	24163.0
436.32889	7107.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OH
PEPMASS=436.304354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 41.0252; sirius atomic difference: 2C, 3H, 1N; buddy atomic difference: 2C, 3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OH
SCANS=2681
ADDUCT=[M+H]+
EXACTMASS=435.29705434084303
FORMULA=N/A
SPLASH=splash10-0006-0229000000-dd352aca308a4f6b2e04
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07051	1833.0
58.91782	1237.1
60.04507	31083.4
67.05468	2052.9
69.0704	3440.7
74.09698	1910.6
81.07035	14633.2
83.08589	2509.2
84.08114	2031.2
86.09666	3556.6
87.12377	1261.9
91.05433	1756.6
92.65999	3248.2
93.07029	6215.7
95.08587	12158.9
99.081	2823.3
105.0701	7515.7
107.08577	14532.2
109.1013	11515.5
110.07136	2279.6
111.08084	1518.2
115.07526	1648.3
117.06929	2120.2
119.08565	9765.7
121.10094	11118.5
123.08018	2164.1
123.11712	5021.2
125.09581	1991.9
130.19589	1466.1
131.08546	9899.9
133.10117	8491.8
135.11665	9553.1
138.05463	6800.0
141.09087	2469.9
143.08528	2047.0
144.04439	1756.7
145.10097	8134.8
147.11702	11038.5
149.09563	1507.5
149.13229	6927.4
151.11131	1647.9
153.09044	2136.7
155.00951	1766.3
159.11655	16612.8
161.09601	1515.7
161.13214	10756.9
163.14824	2262.0
165.09126	2009.8
167.10608	1755.4
171.11697	6291.9
173.1322	8644.3
175.1478	8750.2
179.10663	13877.2
181.12225	1534.8
185.13181	7593.6
187.14774	7281.4
189.16347	2117.2
193.12242	6286.7
199.14757	8059.5
201.16376	7911.8
203.14287	1618.9
204.17422	1729.2
207.13768	3315.5
211.14702	1780.2
213.12726	7113.5
213.16325	29789.7
215.14272	7041.2
215.17854	2485.6
219.17258	2309.1
221.15256	1775.5
225.16216	1926.4
227.1433	3189.6
227.17917	5832.9
229.15862	7319.8
231.1376	10483.8
231.84814	1811.8
232.11002	1589.9
233.15308	8544.0
241.15791	12224.4
241.19395	2507.1
243.17368	1888.2
245.15268	3328.5
247.16975	2954.9
253.19374	3509.7
254.1604	1542.4
254.20236	37702.0
255.21014	12541.2
259.16916	8299.5
261.18518	1849.2
267.17633	2264.3
267.20755	2170.4
273.1843	2342.7
279.21008	3523.6
281.19312	3276.9
281.22543	48256.0
285.18253	1855.6
304.2468	2220.3
305.22601	39563.6
310.1279	1753.4
316.72299	1570.1
323.23624	202157.8
324.23981	6510.0
337.2168	2122.8
341.24683	613432.6
342.25031	20088.9
355.2269	1896.6
359.25751	14016.6
365.21075	6117.0
383.22043	7925.8
401.23199	6375.2
418.25879	5237.2
435.33047	5109.3
436.3399	2339.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OI
PEPMASS=436.33
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 41.0508; sirius atomic difference: 3H, 5N, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OI
SCANS=2682
ADDUCT=[M+H]+
EXACTMASS=435.3227
FORMULA=N/A
SPLASH=splash10-0a4j-1930000000-d933a961aeb5eb0d7f11
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.0584	2015.0
55.01869	2187.1
55.05493	28892.0
57.07048	15843.5
63.26776	1945.0
63.9547	26377.3
63.95843	10150.9
67.05487	30480.2
69.03397	14065.1
69.07051	54672.6
70.07329	2169.1
71.04981	5244.8
71.08588	3451.1
72.25214	2026.9
79.05473	25972.9
81.07039	96029.6
82.07349	5484.9
83.04952	12232.2
83.08595	55951.1
84.08929	2321.5
85.06522	12849.2
91.05466	18717.2
93.06456	3333.2
93.07027	77838.4
94.07313	3209.3
95.04935	9738.4
95.08591	154277.7
96.08914	11243.8
97.06525	17589.7
97.10135	31979.2
98.06891	2208.7
98.10493	2520.7
99.0443	5756.4
99.08071	3770.5
105.07015	79487.7
106.07334	5747.1
107.08584	162925.8
108.08932	16554.1
109.065	15703.9
109.10146	135960.7
110.10502	5479.7
111.08084	26920.8
113.09669	3502.1
117.07001	14556.3
119.08575	128795.1
119.09443	4260.4
120.08907	16204.7
121.06499	15560.2
121.10135	176108.0
122.10456	18819.4
123.0806	32043.6
123.11694	60681.9
124.12012	2518.3
125.09593	16612.3
129.0699	3851.1
131.08566	58485.6
132.08888	9615.0
133.09244	4986.0
133.10124	130376.1
134.10442	16629.6
135.08047	111156.6
135.11685	98314.1
136.08371	18653.7
136.11993	13380.6
137.08659	3923.9
137.09612	51338.4
137.13278	20309.4
138.09908	4468.7
139.11163	15559.2
143.08549	40033.3
144.08905	5002.4
145.10118	115744.7
146.10396	22035.0
147.08064	14356.5
147.10507	4100.7
147.11684	120817.3
148.08392	2612.9
148.1201	14806.4
149.08478	4578.2
149.09599	74685.3
149.13246	58955.9
150.09917	5072.6
150.13593	3806.0
151.11179	23071.9
151.14835	3058.2
155.08537	11645.5
157.10124	72149.6
157.84563	2304.1
158.10492	12142.6
159.08076	4650.5
159.11682	121947.6
160.12009	24148.2
161.09631	28919.3
161.13242	109243.3
162.09998	5074.8
162.13564	19037.1
163.11147	30448.6
163.14795	75640.0
164.11522	8968.1
164.15146	14483.5
165.09103	2896.9
165.12738	5191.7
169.10059	22530.1
171.11667	77324.3
172.12053	13120.0
173.09642	17721.5
173.13254	90430.9
174.13577	16058.4
175.11157	45192.2
175.13467	4288.0
175.14815	69889.4
176.11533	4110.6
176.15152	17134.6
177.12759	17031.5
177.16373	20561.1
179.14288	3802.1
181.10161	5417.0
181.12231	3710.2
183.11705	32168.1
184.12173	11350.1
185.09624	4340.0
185.13231	83554.7
186.13637	14100.5
187.11226	40762.1
187.14806	92356.3
188.15152	18355.1
189.12761	60989.4
189.16362	52600.2
190.13078	13004.3
190.16711	10421.7
191.10602	2505.2
191.14305	34175.5
191.1794	11112.5
192.14616	8597.7
193.12215	3952.3
195.11649	11662.5
197.13237	45567.2
198.13617	14301.7
199.11191	9229.0
199.14806	102623.8
200.15154	28358.7
201.12741	36444.6
201.16383	73118.1
202.13152	4281.3
202.16687	16582.1
203.14301	47506.1
203.17918	31124.9
204.14694	9795.5
204.18379	2599.3
205.1223	2179.7
205.15962	17343.3
206.16165	3241.1
207.11626	2522.8
207.13661	3443.6
209.13214	20734.6
210.13377	2440.3
211.11229	2827.2
211.14821	37365.1
212.15237	11862.7
213.1275	9962.0
213.16379	69658.8
214.13023	2771.9
214.16693	20154.0
215.14346	32919.8
215.17891	38791.7
216.14735	8518.2
216.18378	8366.9
217.12398	3016.6
217.15895	41624.7
217.19449	5066.7
218.16179	10542.7
219.13828	5024.7
219.17441	12469.5
221.13335	3747.9
223.14862	19136.4
224.15132	4787.7
225.16309	31853.5
226.13335	2479.9
226.16742	9918.4
227.14299	12756.9
227.17883	39279.8
228.1833	8672.3
229.1588	36180.8
229.1942	17660.6
230.16202	4794.3
230.1992	3477.0
231.1748	23859.5
232.17761	5072.1
233.15428	4152.3
235.14769	9217.6
236.15419	3749.2
237.16374	19320.0
238.16789	8840.7
239.14377	4253.4
239.17987	27265.8
240.18282	8904.0
241.15823	13200.1
241.19441	21267.2
242.16206	3119.9
242.19913	4372.0
243.17424	18879.5
243.21065	8216.3
244.17598	4017.3
245.15468	3217.4
245.18977	11698.3
249.16425	8933.1
250.16811	3164.8
251.17891	18299.7
252.07959	3867.9
252.18361	3524.9
253.19421	22150.5
255.17424	10567.5
255.21025	10337.9
257.1893	11394.0
258.19241	3247.5
263.17822	9219.4
265.19531	22016.0
266.19904	14422.3
267.17456	10954.8
267.21048	19616.1
268.21515	4166.6
269.18875	13013.5
269.22714	4635.6
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436.3287	44144.6
437.34177	34171.2
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BEGIN IONS
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COLLISION_ENERGY=31.0
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SCANS=2683
ADDUCT=[M+H]+
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BEGIN IONS
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COLLISION_ENERGY=31.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OK
SCANS=2684
ADDUCT=[M+H]+
EXACTMASS=436.18587672
FORMULA=N/A
SPLASH=splash10-000i-0565900000-fc84a14330bb0db0d9bd
MS2_EXPLAINED_INTENSITY=N/A
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1681.91724	20.0
1758.85535	20.0
1761.59949	20.0
1767.71265	20.0
1785.92249	20.0
1811.96069	20.0
1885.21924	20.0
1971.93518	20.0
1985.66931	20.0
1987.29077	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OL
PEPMASS=437.304667
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 42.0255) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OL
SCANS=2685
ADDUCT=[M+H]+
EXACTMASS=436.297367141786
FORMULA=N/A
SPLASH=splash10-05gi-2940000000-3580a87ddda4c2af779c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05494	133507.0
57.03422	31918.3
57.07058	197719.5
58.07396	12462.5
59.04991	53716.3
65.03935	10197.2
67.05487	197484.4
68.05815	12139.3
69.03423	60317.1
69.07053	412795.3
69.52611	8692.8
70.07386	20863.5
71.04971	97418.1
71.08614	96658.2
73.06515	13653.5
74.09703	583525.6
74.10093	6251.1
75.10027	69733.3
77.03974	12196.8
79.05477	132759.6
81.06493	20318.7
81.07044	553170.3
81.07489	8610.7
82.07379	29857.0
83.04971	97200.8
83.08605	229638.6
84.05353	9196.7
84.08953	14754.3
85.06538	130646.7
85.10162	24322.9
89.06014	186203.7
91.05468	140427.0
92.05817	13132.0
93.07036	398719.7
94.07379	17895.6
95.04966	65889.1
95.08595	708161.7
96.05242	11499.9
96.08899	49888.0
97.0652	111627.6
97.10158	113001.3
98.10506	17495.4
99.04433	13963.9
99.08095	96775.9
105.03382	32265.3
105.07023	324473.1
105.07841	16604.7
106.07352	19284.7
107.04947	45636.0
107.07742	18368.1
107.08585	528578.8
108.08904	45440.6
109.06518	114972.4
109.10148	730771.8
109.10824	10644.3
109.82524	8850.9
110.1048	48168.0
111.04444	29380.4
111.08068	154032.6
111.11713	41991.2
113.06009	20502.6
113.0963	50436.0
117.07004	112819.0
119.04939	23524.2
119.08576	429540.5
119.0956	19082.4
120.08912	39909.5
121.06503	84272.1
121.09138	19065.6
121.1014	511896.7
121.10933	9383.0
122.06787	13514.4
122.10485	44483.9
123.08075	164842.6
123.117	364803.7
123.12724	19244.3
124.12026	34133.1
125.05986	37354.1
125.09596	93566.5
125.13248	12708.1
127.07556	52106.0
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128.06297	9408.2
129.06989	49529.3
131.08563	245239.1
132.08882	19574.1
133.06467	54358.0
133.08643	75656.3
133.10118	681578.9
134.10428	68937.8
135.04399	102185.9
135.0806	139521.0
135.1057	18571.8
135.11696	359943.6
135.12863	21453.8
136.04582	8976.2
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136.1198	49535.3
137.05972	25125.5
137.09604	208826.2
137.13249	110284.9
138.0999	17349.7
138.13611	16368.6
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139.07544	36882.8
139.11177	124914.1
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141.07022	28146.6
141.09119	26380.5
142.07776	10381.3
143.08559	166554.3
144.0901	11445.1
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145.10115	275114.2
146.10507	39160.7
147.04366	25885.6
147.0807	218978.3
147.11682	360925.4
148.08395	20092.1
148.12064	39413.4
149.05995	21440.4
149.09613	233207.4
149.13255	218036.7
150.09937	26517.2
150.13586	22738.5
151.07521	33916.0
151.11156	133853.4
151.14818	26470.7
152.07916	10801.2
152.11494	15341.7
153.09099	39170.2
153.12733	149990.9
154.13055	11848.2
155.08549	79950.1
155.1067	59878.6
157.06483	22561.3
157.10124	174115.5
158.10364	21820.6
158.5143	9576.4
159.08066	91504.2
159.11687	361626.4
160.12007	50953.4
161.05948	42343.6
161.09621	115365.4
161.13257	290877.1
162.09978	14247.7
162.13553	46336.2
163.07564	68075.8
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163.14813	152387.2
164.11606	11707.4
164.15152	19948.6
165.05565	11361.7
165.09114	64047.6
165.12741	69849.6
167.08496	22230.2
167.10678	28899.3
167.14328	13259.1
169.06326	10133.6
169.10141	101369.9
169.11868	11656.4
170.10612	17144.0
171.0804	81791.4
171.11679	210763.1
172.08426	10512.1
172.12059	33948.9
173.05931	18819.7
173.09628	185103.9
173.13246	462645.6
173.14973	19361.5
174.09996	21220.8
174.1362	58442.8
175.075	42508.7
175.11182	137565.8
175.14824	197303.1
176.11507	13619.9
176.15144	25921.5
177.09076	29846.9
177.11139	16351.1
177.12738	110755.4
177.16431	75251.7
178.13025	17382.5
179.10655	46124.7
179.14316	86871.5
181.0854	16125.2
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182.10567	8478.5
183.08012	19678.1
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184.12016	13346.7
185.09634	71683.4
185.13272	222694.3
186.1368	33709.1
187.03636	30637.5
187.07559	82823.0
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187.11176	468786.6
187.14801	233347.6
187.16327	7077.1
188.08098	11092.9
188.11546	69623.2
188.15141	28446.0
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190.13164	11685.4
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196.12138	11942.7
197.09929	46401.6
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199.07666	21131.4
199.11282	113296.7
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201.12767	153286.3
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202.16772	20347.0
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209.13309	75968.8
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351.26883	17607.6
353.24701	19270.3
359.23373	23998.5
361.25229	20537.7
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364.23215	12356.2
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373.28662	28494.6
375.26419	14727.5
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377.24365	24015.1
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379.26151	23277.7
391.30148	70661.0
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395.29364	95739.1
396.29382	26547.3
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419.29303	97841.3
420.29855	33562.1
421.31909	111784.8
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437.26016	206778.3
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438.26416	45813.4
438.3125	67903.5
439.1387	54801.1
439.26947	255524.0
439.32333	286600.5
440.13727	13875.8
440.27295	50898.7
440.32495	63736.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OM
PEPMASS=437.3052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 42.026; sirius atomic difference: 6C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OM
SCANS=2686
ADDUCT=[M+H]+
EXACTMASS=436.2979
FORMULA=N/A
SPLASH=splash10-05nr-2940100000-ba642f418d810a92b071
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.02886	2017.2
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125.05979	4849.4
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129.07011	3821.9
131.0856	16193.1
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141.07057	1731.5
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145.0648	2145.0
145.10123	30817.2
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153.05386	1796.8
153.09087	6887.8
153.12755	6023.9
155.08542	6090.1
155.10645	2093.6
155.1431	3092.9
157.10118	25796.3
159.08043	6199.9
159.1042	3190.6
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161.09641	16411.4
161.13254	29827.2
163.07501	3495.2
163.1114	7296.1
163.14821	11844.8
165.09081	6302.5
165.12758	4282.0
165.16394	1850.9
167.10666	3632.3
169.10101	10892.3
171.08014	3590.1
171.11703	20196.2
173.09637	13101.3
173.13248	30459.9
175.07562	1969.3
175.11198	10211.4
175.14818	28310.5
177.09108	3398.4
177.12708	9560.7
177.16365	9613.0
179.10632	3682.5
179.14389	2752.0
181.08626	1969.8
181.101	4996.8
183.11685	11738.3
185.09615	5266.9
185.13255	18958.8
187.11131	7015.5
187.14799	20889.1
189.09105	6814.3
189.1275	11432.8
189.1638	17924.6
191.1066	8396.2
191.14351	9795.3
191.17928	4601.3
193.10114	2764.9
193.15842	3562.8
195.11671	8898.6
195.13808	1701.0
197.09547	2435.0
197.13263	13450.3
199.11107	7716.3
199.14833	20161.5
201.12674	7348.1
201.16386	28660.2
203.10765	2943.7
203.14314	6181.4
203.18007	12718.0
205.08516	2035.8
205.10368	1933.2
205.12199	3866.6
205.15906	4955.9
207.11646	5715.0
207.13698	3297.2
207.17535	2249.5
209.09669	1736.1
209.13254	11521.3
209.15234	3549.6
211.11214	4730.7
211.14815	12182.5
213.12741	5202.3
213.164	13716.1
213.59761	1519.1
215.14359	7871.7
215.17914	12546.7
217.1218	3868.8
217.15851	4900.8
217.19452	3469.1
219.11792	1574.8
219.13809	3434.7
219.17502	2454.7
221.13251	6459.1
221.1526	2460.0
223.1127	3819.0
223.14813	8019.4
225.12764	5346.8
225.16351	10774.3
227.10754	1841.1
227.14322	6571.1
227.17909	8801.9
229.1217	4737.0
229.15857	5551.5
229.19467	7043.6
231.13785	5474.7
231.17418	6418.1
233.13307	2863.5
233.15332	2803.1
235.11151	2220.1
235.14781	5508.3
235.16942	2546.9
237.1274	2243.5
237.16364	7539.2
239.1429	5433.4
239.17947	7211.9
241.1226	2146.7
241.15823	4471.7
241.19456	7547.3
243.13779	5036.1
243.17412	5657.5
243.21068	3598.6
245.15457	4669.9
245.19057	3500.5
247.14824	4056.3
247.17023	3483.6
249.16383	5478.4
251.14243	3211.8
251.18018	8436.6
253.12286	2103.4
253.15878	4458.6
253.19492	4437.8
255.13849	3819.4
255.17415	4603.3
255.21152	4016.5
257.15378	3440.9
257.19138	2344.9
259.16968	6003.9
261.16251	2227.4
263.14337	1749.2
263.17871	3851.5
265.1593	11343.5
265.19528	4742.7
267.13525	1934.9
267.17551	8912.7
267.21057	5438.4
269.15356	6664.8
269.18921	6257.9
269.22705	3227.3
271.13129	2517.6
271.16998	3794.3
271.20679	2261.7
273.18561	2744.9
277.15948	1931.5
277.19586	2531.3
278.20166	1744.2
279.1384	2596.8
279.17346	3325.2
279.21024	3043.9
281.15332	4203.4
281.19006	3573.1
281.22601	5041.8
283.16949	15057.6
283.20496	4132.8
283.23892	1773.7
285.15387	3093.9
285.18472	12424.8
285.21677	2301.8
287.16525	4286.1
287.20111	2994.6
289.19595	2163.5
293.18948	4414.0
293.22287	2319.5
295.17139	2711.7
295.20511	4929.2
295.23849	1717.7
297.14926	1602.5
297.1846	4431.0
297.21942	2956.1
299.16705	1997.6
301.181	2605.6
301.21521	3249.8
305.19006	2229.3
305.22632	3791.0
307.16867	3085.1
307.20444	3641.9
309.18469	4063.5
309.21814	2225.4
311.16663	2068.4
311.20029	6776.1
311.23349	3508.0
313.18033	1786.6
313.21793	3672.2
317.22659	1777.9
323.19965	3681.7
323.2348	2986.7
325.17996	2145.0
325.21545	3233.5
333.25912	1719.3
335.20065	4142.2
337.21509	3992.9
339.19391	3813.4
339.23212	2283.5
349.2142	3419.4
351.23187	2945.7
353.21188	3984.3
359.23572	2784.5
361.28882	2109.0
363.23236	2298.1
367.22449	3640.9
373.24716	2188.4
373.29095	3087.7
377.24481	2974.8
391.29913	6325.8
395.29587	6944.7
401.27893	8641.1
409.3129	3350.9
419.24957	3733.2
419.29169	40965.4
437.08731	4945.8
437.25876	5803.0
437.29932	97753.0
437.3512	16758.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ON
PEPMASS=437.327564
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 42.0484; sirius atomic difference: 3C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ON
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ON
SCANS=2687
ADDUCT=[M+H]+
EXACTMASS=436.320263584172
FORMULA=N/A
SPLASH=splash10-0hha-3964200000-0abece822236209ce5d0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03946	1845.0
55.01862	6554.4
55.055	44001.4
56.05826	1838.1
57.03419	13745.3
57.07075	9130.6
59.0499	1782.1
62.06068	2434.2
63.8292	1487.5
67.05484	31210.3
69.03416	2517.3
69.07051	28090.4
70.06577	14573.5
71.04989	18005.3
71.08608	2015.8
72.08148	7819.7
79.05467	20886.5
79.61873	1251.7
81.03425	3132.4
81.0655	1384.0
81.07042	73893.7
82.07353	2070.2
83.0497	8727.9
83.08202	1658.4
83.08601	64225.6
84.04499	1401.3
84.08125	27853.8
84.08926	5158.8
85.02872	5557.2
85.06526	32622.1
85.10136	1447.0
86.06041	2012.0
86.09684	12605.4
87.04482	1996.7
91.05459	16471.1
93.07034	54443.1
94.07374	1712.3
95.04965	7569.0
95.08594	277988.1
96.08929	20378.2
97.06535	12367.3
97.10152	27152.9
98.06063	2548.0
99.04469	2925.4
99.08092	15347.5
100.0763	1895.6
100.61781	1214.6
101.06012	6160.3
102.05541	1232.4
105.07014	45465.6
106.07355	2588.1
107.04952	8265.3
107.08585	77903.6
107.09326	2230.5
108.04447	5527.8
108.08112	18124.6
108.08916	6656.6
109.06496	10754.8
109.10144	74642.8
110.06038	1825.0
110.07153	2125.1
110.10455	2722.0
111.04425	3066.3
111.0807	27774.7
111.11704	2597.1
112.07616	1384.3
113.06022	2428.7
113.09633	142736.4
114.05563	1582.9
114.09222	1955.5
114.09983	8007.4
115.07559	2192.8
116.07101	9199.5
117.07	12725.3
119.08569	60753.1
120.08109	4892.4
120.08891	6468.5
121.06519	10196.8
121.10132	64660.6
122.0967	2503.8
122.10477	7491.0
123.04445	1570.0
123.08071	13694.7
123.11699	28885.9
124.07578	12624.9
125.06019	2312.7
125.09618	28604.1
126.05511	8869.2
126.09138	60498.9
126.10038	2813.2
127.07554	2888.3
127.09502	2916.8
127.11169	5471.0
128.07077	2513.9
129.06982	8099.1
129.09117	34545.7
129.1012	2319.5
130.0652	75373.4
130.0863	8886.5
131.06929	2256.1
131.08545	29537.8
132.08951	2261.2
133.065	7525.4
133.10123	57869.7
134.10472	6132.8
135.08044	21848.6
135.11685	47671.9
136.07635	1620.3
136.12054	6326.9
137.05971	3034.7
137.09596	10187.6
137.1328	11864.0
138.09129	7960.3
139.07523	1924.4
139.112	7818.5
141.0912	3275.7
143.08556	29930.6
143.09557	2056.3
143.10654	12820.3
144.04439	113870.1
144.05582	3184.6
144.08031	1920.6
145.04791	15791.6
145.10109	69742.0
146.0947	2064.6
146.10507	8403.3
147.08038	8618.6
147.11676	75669.0
148.07532	5874.1
148.11989	7667.6
149.06023	1696.4
149.09612	23210.5
149.13246	32542.4
150.09113	19153.8
151.07564	3312.5
151.11186	13072.7
151.14868	2979.5
152.07121	1758.4
153.12726	3197.7
155.08548	8127.2
157.10107	42873.1
158.10516	3025.3
159.08015	8926.0
159.11681	61009.1
160.09691	1721.4
160.12016	9605.0
161.09666	12676.4
161.13246	50220.8
162.09059	2315.3
162.13582	7125.9
163.07539	1872.8
163.11148	13731.7
163.14816	23590.7
164.06979	1859.4
164.15227	1623.5
165.05415	1620.8
165.09117	8061.6
165.12698	11002.2
166.08597	17443.2
166.1301	1583.9
167.08568	1304.2
167.10716	6194.0
167.6227	1306.4
168.10176	64142.8
169.10101	24335.9
169.1235	1601.9
170.10506	5421.1
171.11688	42199.2
172.12027	6388.3
173.09599	5567.8
173.13245	33254.4
174.13612	1973.1
175.11168	14084.5
175.14815	63042.6
175.16264	2421.3
176.1521	7434.5
177.09157	1586.0
177.127	9798.0
177.16394	6158.8
179.10701	2358.5
179.14267	2416.8
180.10185	53085.1
181.0858	1679.3
181.10216	6156.1
181.3212	1312.5
182.08232	2120.5
183.11661	24826.6
184.09753	2249.1
184.12102	2268.2
185.09576	1733.1
185.13255	38925.1
186.13625	8406.4
187.11229	10953.1
187.14801	35751.0
188.15182	3028.3
189.09138	3069.3
189.12787	10268.9
189.16376	11453.1
191.10641	3054.2
191.14265	6636.0
193.08611	2597.9
193.15852	13095.1
194.08076	16482.3
194.11842	1605.1
195.11719	12175.5
196.12334	1847.7
197.13237	37669.8
198.13646	9141.8
199.1111	5260.5
199.14813	40324.2
200.15202	6569.2
201.12634	11511.8
201.16391	28551.0
202.16727	2902.9
203.10684	2311.7
203.14314	58785.9
203.17896	6034.3
204.10117	2026.7
204.14653	5865.1
204.17491	2310.2
205.12289	2369.8
205.15924	7819.3
206.08185	1982.4
207.11855	3109.1
207.13861	7002.9
208.09662	1801.9
209.13242	17140.5
210.11281	2437.2
210.13451	1578.3
211.07668	1728.0
211.11348	1862.8
211.14821	34770.8
212.15179	7217.6
213.12816	7413.9
213.16376	186936.3
214.16695	28291.3
215.14301	26443.5
215.17845	13518.3
216.14497	2700.4
216.18091	1678.1
217.12119	2200.9
217.15874	11992.5
218.15901	1624.3
219.13876	1860.4
219.17372	10646.9
220.17747	5899.8
221.13264	3418.0
221.15324	43905.0
222.11269	6722.4
222.15779	2763.2
223.14899	16851.7
224.15419	2234.9
225.12869	2609.4
225.16389	33243.7
226.16713	6801.6
227.12399	2853.3
227.14319	6870.8
227.179	33684.5
228.18285	3318.3
229.15871	20995.4
229.19524	8212.6
230.16205	2365.5
231.15048	2946.3
231.17424	97293.3
232.17792	17247.2
233.15131	1547.6
234.11206	1932.7
235.14944	2544.6
235.17027	2067.6
237.16411	20252.0
238.16756	3146.6
239.1432	2225.8
239.1794	69741.6
240.18327	15738.1
241.15811	8975.7
241.19513	55769.1
242.19916	9438.3
243.17418	13297.6
243.21071	2245.4
244.17725	2787.3
245.19028	6394.5
246.11127	2646.1
248.12881	8336.1
249.1311	2296.8
249.16322	8408.3
251.11798	15283.0
251.1795	40344.2
252.1024	6643.3
252.18396	12053.6
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255.17474	20710.4
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256.17801	3218.1
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258.10992	2249.3
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260.20999	1814.4
261.14685	2888.6
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263.17853	6770.5
265.19507	19725.7
266.19937	3038.4
267.14154	1744.7
267.17453	11113.8
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268.1806	1776.5
268.21317	2360.8
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270.19443	8087.4
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272.20883	7339.9
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273.21887	2185.2
275.17691	11168.2
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276.12213	2355.4
276.19992	1982.8
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280.21481	2789.8
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281.19147	2900.3
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282.22882	4724.7
283.14352	5752.1
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283.20554	33027.2
284.20938	7009.5
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285.22079	5552.7
287.20059	9071.3
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293.18665	18910.8
293.22363	14396.8
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294.23016	2369.7
295.147	5777.6
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299.13751	5877.7
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301.21661	2682.8
303.16907	11421.6
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310.22672	2903.6
311.13797	27611.8
311.23694	11964.7
312.14307	10863.0
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315.23141	5244.9
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319.24118	2166.4
321.2211	3184.4
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327.23196	5034.7
337.21283	5744.5
337.25238	7032.9
337.28937	20674.8
338.21838	1670.5
338.25833	1733.1
338.29282	2740.1
339.23193	2645.0
339.26752	14795.4
340.27234	1925.8
341.24554	2824.8
341.28268	2144.6
344.1636	2229.3
345.18158	1879.3
345.24393	1647.5
347.20645	2426.7
347.27316	108164.7
348.27728	25710.2
355.29849	8336.5
356.26285	1705.3
356.30402	2025.3
357.27921	2268.6
359.25989	1809.2
365.24823	6068.5
365.28387	339213.6
366.28726	86333.7
374.27451	2553.0
376.20206	1717.0
382.27887	4275.0
383.29465	304999.8
384.29776	78051.3
391.30103	1786.1
392.2789	2140.3
400.3306	3232.0
401.30536	240738.0
402.30862	63509.6
413.2923	2065.3
418.21402	2341.9
418.30356	5618.5
419.19238	2581.4
419.24213	10164.5
419.31604	53075.9
420.23572	2315.4
420.32126	14919.4
436.22958	16231.8
436.27231	14967.6
436.32925	40156.6
437.25	115180.0
437.32904	38670.4
438.20071	9288.3
438.24313	12230.7
438.29199	24722.3
438.33304	8858.4
456.27777	2449.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OO
PEPMASS=437.332015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 42.0528; sirius atomic difference: 3C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OO
SCANS=2688
ADDUCT=[M+H]+
EXACTMASS=436.32471463
FORMULA=N/A
SPLASH=splash10-00li-0895600000-942b47ca730501465b29
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.0542	138.0
79.05376	109.0
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83.08705	197.0
91.05434	270.0
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95.05098	169.0
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98.10818	125.0
105.03477	92.0
105.07077	617.0
106.07191	81.0
107.08704	587.0
108.0842	107.0
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111.08096	219.0
112.08491	133.0
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117.07204	335.0
119.08595	778.0
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123.04562	169.0
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123.1191	325.0
124.0398	79.0
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129.09367	167.0
130.06561	76.0
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148.00746	85.0
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149.06134	88.0
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149.13469	388.0
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153.09235	206.0
154.10242	79.0
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157.10431	696.0
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159.08592	236.0
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161.09839	252.0
161.13463	768.0
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162.13541	101.0
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165.13043	228.0
166.08614	156.0
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168.10545	206.0
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170.11188	100.0
171.11888	834.0
172.10854	319.0
173.10503	161.0
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174.1387	104.0
175.11417	681.0
175.15073	649.0
176.11452	97.0
176.15285	78.0
177.09422	114.0
177.12985	323.0
179.14302	89.0
180.10323	145.0
181.10567	119.0
183.07841	86.0
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 42.0606; sirius atomic difference: 7C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OQ
SCANS=2690
ADDUCT=[M+H]+
EXACTMASS=436.33254375
FORMULA=N/A
SPLASH=splash10-0017-3920200000-04e6ae5a4f07f1c18bf5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OR
PEPMASS=437.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 42.0608; sirius atomic difference: 7C, 6H, -3O; buddy atomic difference: 7C, 6H, -3O); spectral match to CCMSLIB00005722636, NCGC00380239-01!16-hydroxy-4,4,8,10,14-pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one [IIN-based on: CCMSLIB00000848752] [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OR
SCANS=2691
ADDUCT=[M+H]+
EXACTMASS=436.3327
FORMULA=N/A
SPLASH=splash10-0a4j-2930000000-7cdc3dc14e61593fb427
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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305.22791	16963.2
307.24124	16220.2
309.22244	46635.9
311.23694	45266.4
319.2406	15329.8
321.22183	19610.2
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323.23938	34500.7
325.25412	16538.3
333.2576	79393.2
335.23856	42325.8
349.25262	16687.1
350.25601	19598.6
351.26886	54471.0
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377.28159	26545.1
379.29956	18227.0
391.33676	49926.5
401.32086	22208.3
407.33096	48196.1
419.33185	268315.1
420.33511	71612.3
437.34561	148510.3
438.34448	25090.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OS
PEPMASS=439.317385
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 44.0382; sirius atomic difference: 6C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OS
SCANS=2692
ADDUCT=[M+H]+
EXACTMASS=438.31008500816
FORMULA=N/A
SPLASH=splash10-0ab9-1940200000-e2b98c8bd782f1553082
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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474.73038	0.0
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474.75	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OT
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000003OT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OT
SCANS=2693
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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403.24994	1665.2
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421.3089	10366.7
439.32278	3338.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OU
PEPMASS=439.320937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OU
SCANS=2695
ADDUCT=[M+H]+
EXACTMASS=438.313636901717
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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393.31543	49363.3
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421.30817	9101.4
422.31192	2593.9
439.31888	7368.9
440.32071	2078.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OV
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OV
SCANS=2696
ADDUCT=[M+H]+
EXACTMASS=438.31440564
FORMULA=N/A
SPLASH=splash10-000l-0963700000-8db0b2cd06147d5ee182
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OW
PEPMASS=439.356392
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OW
SCANS=2697
ADDUCT=[M+H]+
EXACTMASS=438.34909206
FORMULA=N/A
SPLASH=splash10-0592-0951100000-4bf3daf0bf6868717456
MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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PEPMASS=439.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 44.0778; sirius atomic difference: 7C, 8H, -3O; buddy atomic difference: 7C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OX
SCANS=2698
ADDUCT=[M+H]+
EXACTMASS=438.3497
FORMULA=N/A
SPLASH=splash10-059t-2941100000-4db676cc0e623d4dd46b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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351.19556	3483.1
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353.28473	4097.9
355.22617	7943.8
355.26392	8176.3
357.27902	6783.1
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365.24771	6203.0
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369.27896	7342.1
375.23096	17583.1
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377.28268	6045.0
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379.26306	6603.5
379.30182	6052.8
385.29086	4758.4
391.30014	4792.1
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393.31796	14923.3
393.35828	4463.8
395.29678	3859.1
397.31482	3553.5
403.29938	47653.6
411.28482	3345.8
411.36728	5252.5
421.30936	133600.7
421.35141	47656.8
422.29202	3561.5
439.27539	18341.9
439.31607	113210.5
439.36139	85954.3
447.34647	11083.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003OY
PEPMASS=439.35703
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 44.0778; sirius atomic difference: 7C, 8H, -3O; buddy atomic difference: 7C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003OY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OY
SCANS=2700
ADDUCT=[M+H]+
EXACTMASS=438.34973043
FORMULA=N/A
SPLASH=splash10-0079-0795700000-7883ef218fbd648382f5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003OZ
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003P0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003P0
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ADDUCT=[M+H]+
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438.34653	8684.6
439.31888	129403.7
440.32553	33600.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003P1
PEPMASS=439.3576
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 44.0784; sirius atomic difference: 7C, 8H, -3O; buddy atomic difference: 7C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003P1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003P1
SCANS=2703
ADDUCT=[M+H]+
EXACTMASS=438.35030015
FORMULA=N/A
SPLASH=splash10-0079-0895700000-9a993e35f8296f3e8af0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1921.04663	20.0
1931.2373	20.0
1955.21411	20.0
1981.41797	20.0
1994.66956	20.0
END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000003P2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003P2
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MS2_EXPLAINED_INTENSITY=N/A
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IONIZATION=ESI
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003P3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003P3
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ADDUCT=[M+H]+
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221.13275	22541.9
221.15417	7319.9
223.14815	39547.3
225.12709	8138.8
225.16357	39711.9
227.14297	31281.1
227.17911	29776.5
228.17549	3778.9
229.12285	4671.5
229.15898	19057.8
231.13782	23002.0
231.17433	3754.4
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233.15343	29810.0
235.14801	28811.5
235.16882	5087.8
237.12717	4480.2
237.16388	22946.6
239.14272	7803.8
239.17906	25615.7
241.15802	11672.6
241.19528	9377.4
243.13783	15772.8
243.17479	7551.6
245.15331	37923.0
247.14748	9271.8
247.16982	21211.0
249.16385	29744.5
249.18636	4079.6
250.17274	4112.9
251.14166	4775.7
251.17943	26376.3
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255.13754	3193.9
255.17422	8838.1
255.2103	13946.8
257.15317	11632.5
257.18781	2664.6
259.16891	16361.2
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261.18619	8335.8
263.17938	28763.6
265.16309	4607.1
265.19495	24491.8
267.17435	19291.0
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269.15366	5454.5
269.18967	13676.3
269.22302	2101.1
271.16922	21709.6
273.18552	10119.3
275.1767	2814.4
277.16373	4107.1
277.19543	13681.1
279.21021	49882.5
280.20551	4067.7
281.19049	24177.0
281.2265	54410.1
283.16953	6890.1
283.20535	12350.1
284.17691	3388.4
285.1846	26338.5
287.20126	7451.9
289.19583	15836.3
291.21088	33406.7
293.1908	5091.4
293.22498	3351.7
295.16962	6977.1
295.20584	17781.5
295.24219	8351.9
297.18549	7842.1
297.22165	9664.5
298.19156	5003.1
299.16873	1796.3
299.20035	39709.7
299.23758	9089.6
301.18304	4552.1
301.21613	20688.1
305.19223	4620.2
305.22556	37348.1
307.20538	18542.6
309.18634	6332.8
309.22046	39667.2
311.20099	14016.0
312.20816	5562.3
313.21616	34609.4
313.25015	4608.4
315.23434	16281.8
321.22232	3825.5
323.20044	11483.6
323.23605	109011.6
325.21585	32663.8
327.23151	32614.5
329.21008	3078.6
333.22018	22602.3
339.23199	8744.7
341.21188	8250.2
341.24707	218768.7
343.22623	5406.9
345.2417	5437.7
351.23135	60384.7
359.21899	3584.3
359.25861	5949.7
369.24207	48071.3
378.27756	3108.3
387.25244	16743.6
402.12631	2368.8
404.29593	28422.7
422.30508	167190.3
440.31564	879094.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003P4
PEPMASS=440.300476
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 45.0213; sirius atomic difference: 1C, 3H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003P4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003P4
SCANS=2706
ADDUCT=[M+H]+
EXACTMASS=439.293176074219
FORMULA=N/A
SPLASH=splash10-0006-0229000000-aa1f13ffe98420a28d29
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Fusion
IONIZATION=ESI
CHROMATOGRAPHY=LC
68.38272	1600.9
68.38717	1808.3
68.39667	1422.5
68.39888	1619.9
68.40113	1603.2
68.40942	1272.0
68.41194	2139.5
68.4846	1356.7
68.53235	1337.5
68.94575	1376.8
69.0699	1747.9
71.60241	1696.0
71.60687	1633.2
71.61517	1614.8
71.61737	2602.7
71.61958	2030.9
71.62572	1297.7
71.63139	1511.6
71.63794	1586.5
71.6443	1388.2
71.64786	1298.8
71.65013	1431.3
71.65633	1435.2
71.66142	1322.6
71.73707	1506.7
75.05264	1679.7
75.06613	1608.8
75.08361	1733.9
75.1039	1560.7
75.16442	1435.1
75.16828	1667.6
78.44537	1549.8
78.76982	2080.0
78.77258	1519.7
78.77818	1456.1
81.06995	5826.7
82.74532	1675.8
82.76088	1753.3
82.76379	1925.6
82.76665	1420.1
82.77808	2147.8
82.7813	1497.1
82.78954	1957.1
85.06457	1697.8
85.3102	2543.2
85.31322	3144.0
87.04565	1595.1
87.07472	1588.3
87.07818	1589.5
87.0817	1591.9
91.27941	1434.4
91.6841	1441.0
91.70232	2034.5
91.70579	2359.6
91.72627	1891.9
91.73615	1379.2
93.06998	3885.5
95.0491	1763.0
95.08546	6649.8
96.72688	1959.4
96.75237	1884.1
96.77319	1326.2
96.90526	1305.1
99.08048	1872.1
102.14539	1966.9
102.15398	1368.1
102.15768	1938.5
102.17536	1945.8
102.1993	1908.4
102.20375	1711.5
102.22583	1822.9
102.26484	1383.1
102.27751	1372.3
102.28307	1464.0
102.31719	1567.0
105.03326	2356.6
105.06975	5220.8
107.08542	9182.1
107.10055	1468.5
108.10213	1571.0
108.12364	1543.1
109.10113	4073.3
114.54594	1336.9
114.55538	1654.9
114.57368	2181.7
114.57883	2112.2
114.7121	1507.7
119.08546	7416.4
121.10104	6140.8
121.60396	1376.3
123.11655	2932.6
126.79369	1286.7
127.07548	1507.1
129.31833	1705.4
129.32372	1345.0
130.04976	3429.0
130.06482	3503.1
131.08517	3766.2
133.10101	7001.0
135.08032	3013.8
135.1167	7326.7
137.79623	1669.3
139.14856	1175.0
141.01802	1734.7
145.10101	6576.3
147.11682	8428.9
147.12984	1784.5
147.13618	1826.8
149.09569	2000.3
149.13231	4696.5
151.11177	1478.0
153.09074	4908.1
157.38901	1355.6
159.11002	1911.3
159.11659	25458.2
161.13222	15227.4
163.11145	1800.0
163.14777	2194.4
165.12744	2380.4
167.10666	4636.7
169.10121	2708.9
171.11658	10084.6
173.13226	7033.3
173.62949	26307.5
175.14789	6171.2
177.12752	1824.2
179.10654	7247.1
179.14378	1533.1
181.1221	3384.7
183.1167	3261.4
185.13217	6922.0
187.14771	5174.5
189.16357	5262.0
193.12206	6742.7
193.1586	1531.0
194.91083	1506.9
195.11674	2989.0
195.13777	2410.5
197.13222	3424.4
199.14783	10296.7
201.12711	8103.1
201.16324	2938.8
207.13748	5631.5
211.14784	2110.3
211.8725	1370.3
211.9763	1496.9
213.12711	24722.7
213.16356	31950.6
215.14262	6440.0
215.17882	2361.1
217.1232	1461.6
219.13779	2005.0
219.17468	1407.6
221.15356	2120.0
223.14706	3222.6
225.16315	2373.8
227.14264	4729.7
227.17935	4314.2
229.12234	2388.2
229.15854	4815.6
229.89774	1543.2
229.91147	1274.0
229.97906	1450.7
231.1376	24780.5
231.17393	2164.6
233.15318	15913.7
235.1479	2701.1
235.16917	3819.4
236.59543	1449.7
237.16237	1336.0
241.15848	4090.3
241.19489	3190.9
243.17387	1809.7
245.15308	14537.7
246.32018	1305.5
247.13281	1646.6
247.16891	15045.4
249.16296	2204.8
250.10094	1349.3
252.91525	1346.3
253.07011	1767.7
253.19505	2401.3
255.17319	1995.5
255.21011	1498.1
259.16895	8931.1
261.1832	1673.4
263.17902	1831.6
265.19571	1871.5
269.19003	2431.9
271.16962	1986.9
279.21048	15784.5
281.18915	2987.9
281.22607	41438.8
285.18427	5901.9
295.20538	1924.3
295.2417	2891.1
299.20038	9293.1
305.22583	26300.1
313.25046	1450.5
323.20358	1941.4
323.21436	2743.8
323.23648	100094.9
341.24747	957590.3
341.29553	6364.0
346.2543	1473.4
359.23138	2826.4
359.25766	118304.8
359.28458	2259.4
363.15375	1608.4
369.24127	1800.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003P5
PEPMASS=440.300374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 45.0212; buddy atomic difference: 1C, 3H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003P5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003P5
SCANS=2707
ADDUCT=[M+H]+
EXACTMASS=439.293073565385
FORMULA=N/A
SPLASH=splash10-0udi-4594000000-d50972532cae533a52b8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.29557	1006.2
52.76828	968.2
58.61732	1077.4
60.95446	1119.8
69.07014	1534.1
70.06544	25947.8
72.08103	13717.4
74.06013	1256.8
79.05469	1574.7
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84.04447	3195.3
84.08089	11250.5
86.09657	30194.3
87.10027	1325.2
88.03928	15515.1
93.0699	2997.1
95.04918	2044.8
98.0601	6454.7
100.07584	4766.6
102.05529	2176.2
105.06992	1511.9
107.04911	1208.3
107.0859	1696.5
110.07128	9812.1
114.06673	1579.0
116.0707	5059.8
119.08554	6299.7
120.08072	16243.2
121.0836	1387.7
123.08057	3147.4
126.02211	1508.5
126.09187	1578.7
129.10208	6253.0
130.08673	1790.2
133.10141	2322.7
136.07556	3210.1
137.09671	1404.6
137.38333	1362.7
141.36261	1240.4
143.08531	6133.0
144.08028	1570.9
145.10149	4858.0
147.11629	2637.4
151.07504	1246.2
155.08551	2265.3
156.07661	2600.1
157.10091	2536.4
159.11665	7663.3
161.13231	1775.3
164.0703	2120.7
168.10217	7483.5
169.10179	5446.4
169.13437	1635.3
171.11674	6665.4
173.13232	2677.8
175.11301	1340.6
180.10158	1258.4
181.10182	2996.8
183.11679	5087.4
183.14972	4540.6
184.07353	2119.8
185.1321	1482.1
187.14653	2091.9
195.11641	2055.8
197.13196	6139.3
199.14969	1629.7
209.13231	6353.2
211.14601	7475.5
214.54169	1281.1
221.13368	1768.6
223.14832	2116.7
224.68239	1351.8
225.12737	1879.8
225.16319	2382.2
229.15494	8862.5
233.16458	2421.3
235.14873	1457.5
239.17905	1719.1
242.15518	1833.4
251.1795	73828.9
252.18324	5257.7
253.19492	34168.4
254.20132	1631.1
259.14386	1403.9
267.17221	1458.5
269.18973	38421.5
270.19373	2360.9
271.20663	12559.6
281.2261	17783.8
291.17822	1684.4
291.21051	15989.7
299.23645	12433.2
305.22562	8738.6
309.22055	9415.2
315.20935	2953.2
323.23676	5708.6
333.22125	23013.9
334.22409	1701.2
350.24792	28275.0
351.2298	16676.8
368.2587	27871.5
369.24695	3125.6
386.2681	9596.1
387.25491	1750.2
404.27942	1450.8
422.28711	2483.6
439.27432	1443.9
440.28012	4815.3
441.20911	16698.0
441.26785	1563.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003P6
PEPMASS=440.301013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 45.0218; sirius atomic difference: 1C, 3H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003P6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003P6
SCANS=2708
ADDUCT=[M+H]+
EXACTMASS=439.293712707913
FORMULA=N/A
SPLASH=splash10-0g29-2945000000-d2c901feb9ba38b726b7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.82578	962.6
51.07189	944.6
51.64072	1007.4
55.05477	3427.2
57.03405	1509.5
59.04968	3355.9
60.21416	930.8
63.94837	1391.3
67.05465	8095.4
69.03398	1264.9
69.0703	6072.8
69.59361	1144.9
70.06554	3316.4
71.04952	2921.3
71.08585	1286.8
72.08115	10674.0
73.41399	1142.4
79.05453	4925.1
80.75528	937.8
81.07012	18555.7
83.04942	3173.0
83.08578	4586.1
84.08092	2198.8
85.02866	1499.5
85.06508	6946.5
86.09661	2039.9
86.92415	1281.3
87.04416	1333.4
91.05444	4081.7
93.07002	12574.1
94.07327	1329.8
95.04944	1777.1
95.08568	25380.7
97.06501	3715.0
97.10143	3795.1
98.06047	2268.8
99.04424	8222.5
99.08058	4606.8
99.87461	1101.9
101.05994	8623.6
102.04544	1337.2
103.52485	1190.3
105.07005	10662.9
107.08573	16258.7
109.06486	2789.2
109.10132	13759.3
111.08064	8711.4
111.11722	1242.1
111.65868	1288.6
113.05987	2059.8
114.09164	6444.4
115.08717	1505.2
116.07062	1389.7
117.03358	2525.1
117.07012	1824.8
119.0858	7358.0
120.08102	1985.0
121.06494	2710.6
121.10142	11667.3
122.1048	1399.8
123.08056	8583.3
123.11702	5576.7
125.05984	1515.1
125.09636	5560.8
126.02202	1946.6
127.07579	3196.0
127.11209	5484.5
129.07018	3111.1
131.08574	10163.3
131.11809	4251.9
133.10147	10378.4
134.10011	1332.1
134.10484	1977.1
135.04425	1643.9
135.08063	4065.7
135.11699	10230.6
137.05989	2821.2
137.09636	4865.4
137.13284	1755.9
139.07562	4784.2
139.11189	3406.1
141.09109	3445.9
143.08585	14370.3
143.10687	2344.3
145.02855	25281.4
145.10139	15348.2
146.03203	1526.6
147.08046	2836.8
147.11705	11592.7
149.06018	3083.7
149.09642	18683.3
149.13277	4499.7
150.09941	1864.0
151.07562	8439.6
151.11203	3911.8
153.09105	1511.3
153.12764	1880.2
155.08562	5225.9
155.1068	3910.2
157.08626	1582.8
157.10164	13910.3
159.11713	11926.5
160.12027	1286.3
161.09639	4149.6
161.1326	7167.7
163.03873	1475.5
163.11203	4645.1
163.1485	3472.8
165.09138	5232.4
165.12776	3519.6
167.10666	2725.2
169.10156	13176.6
171.117	13304.5
173.09644	3706.8
173.11729	2748.6
173.13306	8981.5
175.03915	1866.3
175.11191	7400.6
175.14848	2392.7
176.1992	1339.7
177.05489	82211.2
177.12767	4658.8
178.05835	5316.9
179.07062	1689.7
179.10632	2349.5
179.14326	1801.5
181.10156	2772.7
181.12299	2341.9
181.13553	1280.8
183.11711	7679.5
185.00204	1201.8
185.09595	1667.9
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187.11143	2236.6
187.13321	2831.0
187.14828	6106.7
189.12746	9898.2
189.16451	2332.6
191.10675	6129.8
193.12254	3078.1
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195.11719	4675.3
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197.13252	7103.6
199.14813	8810.0
200.15167	1709.7
201.12811	2061.0
201.1638	2964.7
203.10675	1964.9
203.14333	2615.5
205.12238	2456.7
207.13844	2532.6
209.13295	9981.7
211.13399	1730.0
211.14839	12051.8
213.12787	2646.2
213.16454	6964.6
215.14355	2738.9
215.17982	3808.8
217.15846	1975.4
219.13861	2812.4
219.17499	1451.1
221.13237	2251.1
223.14841	12380.6
224.1517	2419.1
225.12776	3354.2
225.16408	48075.2
226.16685	6210.9
227.14323	4466.1
227.1801	8343.9
229.15907	2311.0
231.11317	14867.0
231.13889	1980.8
231.17429	1980.1
233.15358	1467.3
235.14885	3988.8
237.16426	2661.1
239.17975	4606.7
241.12251	3812.5
241.15959	2043.6
241.19568	1704.2
243.13858	10136.4
243.17462	4718.5
243.21086	2065.0
245.15413	4825.9
245.1895	1472.2
247.16962	2163.1
249.16397	2478.4
251.14299	2428.3
251.17999	4718.4
253.15909	4360.5
253.19563	5542.4
254.19887	1772.0
255.13914	1526.8
255.17513	1786.4
255.21074	1900.1
257.15387	2208.1
257.19083	1315.5
259.1698	3951.4
261.14905	3032.9
261.186	1324.7
263.16495	2038.5
263.17859	2532.8
265.15549	2836.0
267.1738	1471.4
269.15356	5994.3
269.19043	1986.8
270.15759	1719.2
271.1698	7025.6
271.20554	2794.1
273.18585	2213.1
274.95013	1561.6
277.21606	1426.2
279.1748	1669.8
279.21158	2297.3
281.22662	3944.9
283.16885	1856.5
285.18503	2934.4
289.98535	1372.4
293.13846	1648.2
293.19058	2032.5
293.21124	2764.8
297.18509	2391.9
299.20105	3284.0
301.17923	1549.1
305.2272	2953.4
307.17218	1595.8
307.24243	1867.2
308.069	2553.6
309.18536	5158.9
310.18713	1519.9
311.20071	1976.7
313.17978	1359.7
315.14258	2929.8
315.21136	6558.9
316.15448	1273.4
316.21524	1956.9
317.22687	3754.6
323.23715	5223.5
325.10791	1925.7
325.25391	2377.1
327.23236	2212.3
333.22192	14470.3
334.22516	3864.0
335.23749	10848.4
341.24854	5845.8
342.25171	1761.2
351.08701	2913.5
351.21683	954.6
351.23236	35434.2
352.23575	11966.7
352.28458	8115.0
353.24844	43046.4
353.28537	2263.3
359.25903	3843.3
365.28473	5331.6
369.24298	81503.5
370.24664	22621.1
371.25897	46165.5
383.29645	1881.9
387.2536	35390.0
388.25717	10171.8
389.2688	14553.2
404.28339	1307.9
405.26376	13584.1
405.31369	2765.9
406.267	1875.2
423.32632	1403.8
423.35742	1860.8
440.38495	3123.6
441.33533	2301.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003P7
PEPMASS=440.301134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 45.0219; sirius atomic difference: 1C, 3H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003P7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003P7
SCANS=2709
ADDUCT=[M+H]+
EXACTMASS=439.293834038133
FORMULA=N/A
SPLASH=splash10-0gbi-0349000000-c5f3fc0ae7dfa10da6aa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07033	3617.9
90.97669	4915.5
91.05442	2595.8
95.08555	4017.7
96.38826	2371.6
105.07016	3796.3
107.08575	4235.3
119.08592	6774.0
121.10079	2552.5
123.08053	2698.1
131.08656	3518.5
131.7733	2515.8
135.11748	4494.9
145.10181	8542.8
147.08156	3585.4
147.11765	3042.8
157.10167	6418.1
159.11758	7074.2
161.13306	3313.1
167.07072	18495.1
169.08618	30642.8
169.1008	4992.3
173.1337	2894.1
183.11781	3602.5
187.14999	2502.2
197.13269	6010.2
199.14815	5693.1
209.134	4143.9
211.14903	4199.1
223.14912	4798.1
229.16069	3698.2
237.16481	3607.8
243.13928	9791.2
245.15295	2745.2
249.16296	2675.9
250.07649	2798.8
251.18036	21762.9
253.19531	25606.6
269.19037	20100.5
271.2059	21277.5
281.19351	2745.8
281.22836	6357.4
299.20468	4062.2
299.23743	21182.8
305.22757	5093.3
309.22284	3831.7
323.23819	8714.1
325.25415	3762.4
327.12418	2445.8
327.23309	7694.5
333.22217	15764.0
351.23239	53472.6
369.19473	5217.6
369.24274	111729.9
387.25345	132125.3
405.26431	18102.8
423.27652	8167.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003P8
PEPMASS=440.301686
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 45.0225; sirius atomic difference: 4C, 1H, 2N, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003P8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003P8
SCANS=2710
ADDUCT=[M+H]+
EXACTMASS=439.294386293285
FORMULA=N/A
SPLASH=splash10-0uxr-1489000000-698520536dc818f3d0cc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0547	3134.4
81.07013	9107.2
84.08114	2471.9
84.94501	2303.2
86.32974	2656.1
88.03928	14075.8
93.07008	9384.8
95.08584	16175.0
99.04416	10544.7
100.0759	5684.1
101.05994	3759.8
105.0699	7750.7
107.0856	6658.3
109.1013	7293.1
116.07072	7211.4
117.07	2783.6
119.08547	7940.7
121.0653	3091.5
121.10148	5312.1
123.0809	6312.5
131.08582	9508.5
133.10127	5798.1
135.11685	4090.0
137.09601	5571.5
143.086	10580.0
144.19821	2826.0
145.10136	13080.1
147.11719	6917.1
149.09589	4062.6
155.08569	6531.1
157.10176	12571.2
159.11732	10342.6
161.13229	4249.6
163.11188	3616.2
168.10161	11806.0
169.10117	9472.8
171.11722	9479.9
173.13284	9115.3
175.11241	3472.9
181.10188	3276.0
183.11682	12643.4
185.13306	6092.7
189.85751	2737.3
195.11716	11088.0
197.13255	12520.1
199.14835	9020.7
201.12894	2707.3
207.11745	3627.2
209.13272	26724.6
211.1483	10779.7
213.12856	3971.6
213.16469	3113.3
215.14404	4687.1
223.14912	13988.0
225.12781	11626.0
225.16431	3874.2
226.81238	2809.5
227.14333	9183.0
233.13379	4052.0
235.14792	6093.5
237.16512	5571.0
239.14372	4577.0
241.15961	4458.4
241.38574	2693.5
243.13795	8822.6
243.17455	3060.1
247.17126	3246.1
249.1636	9141.5
250.1698	3525.4
251.17981	115946.5
253.16068	3755.0
253.16727	4974.8
253.19554	57450.2
257.15347	6279.3
259.14932	4393.2
263.17993	6130.0
267.1749	7679.4
269.15601	7122.9
269.19037	86140.5
271.20572	28701.2
277.15695	2866.9
277.19629	4729.2
279.21201	3573.4
281.15277	2753.6
281.22629	27018.5
289.19324	4093.4
291.17853	5710.8
291.21127	23861.5
297.18716	4788.2
299.23694	16128.1
305.22653	19764.4
309.14319	2411.5
309.18472	15681.2
309.22235	14480.9
315.21109	22514.6
323.23727	10631.9
333.22165	68081.0
339.68277	3204.3
341.24927	12517.1
350.24814	52125.5
351.23242	110707.0
362.23309	3049.6
368.25916	54760.9
369.24301	114745.7
386.27103	20486.0
387.25378	60843.8
404.27798	7674.8
405.26291	17039.2
422.29211	17889.9
440.31128	8843.5
455.6972	3047.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003P9
PEPMASS=441.284645
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 46.0054; sirius atomic difference: 1C, 2H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003P9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003P9
SCANS=2711
ADDUCT=[M+H]+
EXACTMASS=440.27734543573104
FORMULA=N/A
SPLASH=splash10-00n3-1549100000-01f983c911058eb9c3bd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05475	3907.1
81.0704	17221.5
83.08614	4841.5
85.02898	2870.9
85.06519	4492.2
91.05477	5023.2
93.07063	9037.2
94.18978	2646.6
95.04951	2728.2
95.08606	13678.4
97.06531	3829.7
97.10159	3801.4
99.04456	3724.5
99.08089	5502.4
105.07062	8995.8
107.08604	12870.3
109.10162	9745.6
113.06011	3436.1
119.08577	11443.2
121.06474	5197.3
121.10156	11146.3
123.08025	4056.8
125.06019	3002.9
125.09597	4458.9
131.08577	8045.5
131.11806	4275.6
133.10132	6964.7
135.08124	3707.2
135.11685	10461.3
137.06035	2835.6
139.07607	4622.4
139.11211	4610.9
141.09093	4081.4
143.08583	7587.0
145.10124	10079.3
147.08069	5038.0
147.11601	4706.9
149.09587	7142.5
151.11151	5431.3
155.08479	2794.2
157.10138	10099.0
159.11685	13839.7
161.09624	4471.6
161.13307	3968.9
163.07419	4455.1
171.11684	9768.7
173.13245	5584.5
175.1118	3406.2
177.09132	4203.9
177.12735	3612.7
179.10727	3673.6
181.10339	3102.3
181.42554	3487.9
183.11694	5433.5
185.13257	14754.4
187.14833	3358.2
189.12868	3332.0
191.10751	3559.0
195.11835	6247.0
197.13345	4132.3
199.11172	3573.6
199.14824	11522.1
203.14305	3130.1
209.13268	11246.4
211.1481	7945.1
213.12816	7807.3
213.16473	14279.7
215.1425	5019.1
217.12346	4657.6
219.13768	6645.4
225.16382	7427.9
227.14252	10222.1
227.17929	18853.9
231.13824	9571.0
233.15334	5961.4
241.1581	6143.2
243.13707	6811.2
243.17468	4148.9
245.15332	13660.1
251.18002	3500.1
253.15855	4081.7
257.15286	5056.8
259.16895	9445.5
261.14948	3243.9
269.18961	3469.8
271.17001	11631.0
273.18536	10803.1
277.1134	2761.9
281.22684	4816.3
291.21024	12398.1
293.21243	5980.6
295.12228	4936.7
305.22433	3555.2
309.18762	4109.0
309.22034	19323.3
310.0575	3139.1
315.03452	2761.9
323.2373	22934.7
325.2157	4017.9
325.2514	6588.5
327.19476	3544.0
327.23218	67293.9
333.22073	5709.1
341.20798	3764.6
341.24753	51282.9
343.26443	3509.0
345.24088	3091.4
351.23218	40508.0
353.78653	2872.3
369.24283	103191.8
387.25345	132405.3
405.26834	21575.9
423.32404	5504.2
441.19992	5340.5
441.25095	10760.9
441.33804	18850.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PA
PEPMASS=441.284768
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 46.0056; sirius atomic difference: 1C, 2H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PA
SCANS=2712
ADDUCT=[M+H]+
EXACTMASS=440.277467609288
FORMULA=N/A
SPLASH=splash10-00kr-3937100000-ac6186c828238ee8fba0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05474	6461.0
79.90411	2310.2
81.07053	12771.0
82.20325	2720.2
83.04979	3419.3
83.08616	2743.3
85.06537	51098.6
91.05486	5771.4
93.0703	9285.9
95.0498	3517.3
95.08608	12420.1
97.06528	5229.6
97.10167	3878.9
99.04476	3848.6
99.08093	7428.1
101.06025	6347.0
105.07006	7924.8
107.05005	3144.7
107.08594	10709.1
109.06551	5648.6
109.10165	8441.7
109.21181	2472.6
111.08085	11677.4
113.06005	2920.8
116.07076	5606.7
119.08577	9810.0
121.06529	5029.8
121.10146	11195.5
123.08105	6238.2
123.11672	2975.4
125.06036	3474.6
125.09615	5063.2
129.06985	3309.3
131.08554	4566.6
133.10138	8301.7
135.0804	7919.3
136.3575	2989.2
137.09679	7101.2
139.07527	4745.3
139.11137	3978.1
140.04816	2677.4
143.08549	8174.5
145.10136	10185.0
146.87059	3206.7
147.08046	3248.9
147.11646	6149.8
149.0965	5245.0
149.13229	3008.6
153.09099	4665.2
155.08588	7489.5
155.10701	4963.7
157.10136	11444.9
159.11707	10632.8
161.09628	3545.0
163.11188	5709.1
169.08589	5074.7
169.1017	8679.7
171.11697	9345.9
173.0965	4988.7
173.13287	6508.6
175.11176	9709.9
175.14853	3505.2
181.10107	4031.7
183.1169	7889.7
185.13231	9327.3
187.11113	3455.5
189.12843	3854.9
195.11729	7161.3
197.13266	8340.0
199.14825	7592.4
201.12761	4188.3
207.11754	3802.9
209.13297	9806.1
211.14827	3573.5
215.14238	4912.9
217.15656	2825.7
219.13867	4066.0
221.13371	3610.4
223.15004	4779.6
225.12845	3015.5
225.16437	16589.3
227.14423	3662.0
235.14713	5330.2
237.16515	4367.2
243.17529	6853.5
245.15459	4460.7
251.17986	5977.1
257.15308	3853.5
261.14893	8465.8
265.15793	3623.0
279.15973	10641.8
281.22668	3665.6
285.18396	5928.5
291.21017	3086.7
299.20056	6667.2
305.22443	2816.5
309.22147	4962.3
315.21078	4308.5
317.21161	6950.8
323.23511	10555.4
327.23154	5848.5
333.22104	14575.2
335.22256	8174.3
339.23331	5620.8
341.24854	7814.1
349.86691	3032.4
351.23209	40916.4
352.12006	6259.3
352.23846	3214.6
359.22076	3313.9
369.24249	79968.7
370.24396	5794.1
387.17654	3716.7
387.25357	75955.3
396.23483	2999.9
405.2674	20353.1
405.30917	4447.7
423.23901	5980.0
423.32657	5254.1
441.25122	21162.0
441.28909	3255.0
441.3342	7533.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PB
PEPMASS=441.300385
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 46.0212; sirius atomic difference: 5C, 2H, -1O; buddy atomic difference: 5C, 2H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PB
SCANS=2713
ADDUCT=[M+H]+
EXACTMASS=440.293084521484
FORMULA=N/A
SPLASH=splash10-05a7-3941100000-2ee910ac7891e86082f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01838	3229.2
55.05475	25468.2
57.03404	4893.6
57.07038	18865.7
57.07253	1478.4
59.04966	4550.9
60.53548	1390.8
62.10266	1260.8
67.0546	27175.9
67.05795	1705.0
69.03407	5640.8
69.07023	69205.7
71.04945	13441.1
71.08585	10413.5
73.06531	2962.9
79.05447	19199.1
81.03387	1933.8
81.07005	120181.3
83.04937	7948.2
83.08564	47875.8
84.08125	5447.8
85.02872	1674.1
85.06487	16276.8
85.10151	5273.0
86.09679	8089.9
89.81129	1800.6
91.05411	12667.9
93.06989	60239.6
95.04893	10925.0
95.08551	141724.8
97.06483	35234.1
97.10114	27162.4
97.10638	2245.7
97.99773	1503.7
99.04422	5622.8
99.08042	12107.0
101.06055	2217.8
105.06993	35647.7
105.07671	2908.2
107.04899	8408.6
107.08553	100107.4
108.08917	1797.9
109.06477	24132.1
109.1012	144138.7
109.1397	1405.2
109.69916	1594.0
110.1049	2077.3
110.8642	1512.0
111.08037	39502.3
111.08772	2309.0
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113.096	17958.6
115.07592	2012.7
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119.08553	52902.1
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120.2224	1477.5
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123.08034	17271.4
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133.1012	88515.1
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135.11681	62735.1
136.12062	2007.3
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312.25436	3168.8
313.18198	2575.9
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315.23245	15887.5
321.22263	9600.3
323.23593	11221.6
325.21799	7371.4
325.25266	3216.1
327.23404	6787.6
329.21298	3764.5
329.24945	4331.5
335.2023	3230.3
335.23709	3491.6
337.25259	2028.2
339.19662	3268.3
339.23425	9189.1
339.26999	2465.1
341.24716	9465.3
349.25549	3235.6
353.24982	5503.2
357.24521	7498.8
363.30688	2787.7
365.28592	3184.8
367.26602	3353.7
375.31104	1761.5
377.28601	3448.9
379.30292	8184.7
381.27899	4009.2
381.31924	5217.0
387.26837	3614.2
387.31042	3102.0
393.31854	4036.9
395.29562	4871.1
395.33551	4294.0
397.30887	9215.3
399.32578	18870.6
405.27924	3616.7
405.31882	36811.1
411.32776	11887.4
423.33136	76520.7
441.33981	264482.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PC
PEPMASS=441.320057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 46.0409; sirius atomic difference: -2C, 2H, 6N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PC
SCANS=2714
ADDUCT=[M+H]+
EXACTMASS=440.31275731
FORMULA=N/A
SPLASH=splash10-0006-0675900000-53cc8409bf765f0ddccf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=441.335401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 46.0562; buddy atomic difference: 6C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PD
SCANS=2715
ADDUCT=[M+H]+
EXACTMASS=440.32810061
FORMULA=N/A
SPLASH=splash10-006x-0564900000-571ed5c466e9df7c21da
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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1852.59094	20.0
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1947.59277	48.0
1956.43823	20.0
1985.02539	20.0
1991.68323	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PE
PEPMASS=441.336718
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 46.0575; sirius atomic difference: 6C, 6H, -2O; buddy atomic difference: 6C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PE
SCANS=2716
ADDUCT=[M+H]+
EXACTMASS=440.329417853302
FORMULA=N/A
SPLASH=splash10-0ac4-2941000000-70b0da93aca43f6da2b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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441.33713	172298.0
441.37692	47179.7
447.34702	12700.3
448.35089	3760.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PF
PEPMASS=441.336362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 46.0572; sirius atomic difference: 6C, 6H, -2O; buddy atomic difference: 6C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PF
SCANS=2717
ADDUCT=[M+H]+
EXACTMASS=440.32906221
FORMULA=N/A
SPLASH=splash10-006x-0574900000-eb1ae570ad6ce8f571c6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PG
PEPMASS=441.338219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 46.059; sirius atomic difference: 6C, 6H, -2O; buddy atomic difference: 6C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PG
SCANS=2718
ADDUCT=[M+H]+
EXACTMASS=440.33091917
FORMULA=N/A
SPLASH=splash10-006x-0675900000-eccb5800ce1982ebbdc2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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PEPMASS=442.331612
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PH
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MS2_EXPLAINED_INTENSITY=N/A
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443.3338	30239.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PI
PEPMASS=443.315804
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 48.0366; sirius atomic difference: -1C, 4H, 4N; buddy atomic difference: 5C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PI
SCANS=2720
ADDUCT=[M+H]+
EXACTMASS=442.30850366282
FORMULA=N/A
SPLASH=splash10-05al-2931100000-35a102a86e721ef99d12
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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447.34619	4471.5
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1990.67883	56.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 48.0723; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PL
SCANS=2723
ADDUCT=[M+H]+
EXACTMASS=442.34418905
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PM
PEPMASS=443.350893
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 48.0717; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PM
SCANS=2724
ADDUCT=[M+H]+
EXACTMASS=442.34359265
FORMULA=N/A
SPLASH=splash10-000l-0972200000-2da63fbce999fe41278f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1940.78894	78.0
1954.75586	62.0
1979.0675	90.0
1989.88806	73.0
1998.13831	53.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PN
PEPMASS=443.351852
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 48.0727; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PN
SCANS=2725
ADDUCT=[M+H]+
EXACTMASS=442.344551712662
FORMULA=N/A
SPLASH=splash10-0a5a-3940000000-d75fb9398a5e1b7f7099
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03922	2300.4
55.01835	3564.9
55.05472	16509.8
57.03397	3114.5
57.0704	16946.6
59.04961	5897.4
64.23294	1307.5
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69.03375	5508.5
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79.05445	9312.1
80.05031	1324.0
81.06538	3442.6
81.07002	53450.9
83.0493	9036.7
83.0857	34200.4
84.08118	1998.9
85.0649	13617.0
85.10119	8175.5
91.05399	7079.9
93.06991	35685.6
94.07323	1738.3
95.04913	7489.4
95.08554	77771.4
96.08885	2459.0
97.06484	20972.8
97.10119	23724.9
99.04379	7578.2
99.08046	15224.1
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102.81343	1520.8
105.06979	25881.7
107.04917	3140.5
107.08553	52666.1
108.08839	3305.8
109.06478	16503.5
109.10123	62271.8
110.10458	2488.4
111.0807	15347.3
111.1168	7738.3
113.0596	8206.3
113.09609	6939.2
115.07537	3713.8
117.06978	5492.2
119.04924	1804.6
119.0856	30142.0
120.08087	2591.1
120.08853	1984.6
121.02798	1477.3
121.06488	13815.6
121.10119	51004.4
121.10998	3203.5
121.31954	1700.3
122.10423	1889.6
123.08046	19305.3
123.11671	32886.3
124.12022	1998.6
125.05952	4916.9
125.09616	14182.3
125.13262	3114.0
127.07509	4986.9
127.11179	13575.8
129.06955	4212.6
131.08542	23647.5
133.06441	3548.3
133.10106	37455.4
135.04416	1849.4
135.08032	22092.1
135.11682	30781.3
137.05974	6457.3
137.09601	16025.4
137.13235	26318.3
139.07526	10774.5
139.11185	9274.4
139.14865	1995.9
141.05463	1645.8
141.06941	1922.5
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291.17416	1974.1
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295.17331	1775.5
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297.18518	3287.1
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301.17813	3063.0
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303.16049	1682.1
303.19492	22609.4
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307.20441	2228.6
307.24139	1962.6
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311.23718	2325.9
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313.2157	4939.7
315.19785	3624.3
315.23175	3371.1
317.21021	3936.5
321.2225	2216.4
323.20114	2609.0
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327.23376	3241.5
331.22714	2341.7
337.21628	4028.9
337.25314	2897.8
339.22995	2334.6
341.24588	3795.5
345.24301	2682.5
351.26877	3081.5
353.24817	2623.6
355.22549	2155.8
355.2634	2640.3
361.24942	2175.5
365.246	2369.0
365.2854	2671.2
369.28012	2184.9
379.26196	3309.9
379.30002	2987.0
379.33957	3049.7
389.28375	5909.2
397.27078	3837.9
397.31268	3468.6
399.25092	2227.6
407.28287	11109.8
407.33908	23388.5
425.29749	17635.9
425.34335	20032.8
441.0354	1712.8
443.26584	20073.0
443.31747	19349.3
443.35751	18537.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PO
PEPMASS=443.352064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 48.0729; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PO
SCANS=2726
ADDUCT=[M+H]+
EXACTMASS=442.3447637360261
FORMULA=N/A
SPLASH=splash10-067i-3930100000-3867e621ead5248159ed
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01837	1683.6
55.05474	13789.5
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137.05942	2164.5
137.09612	5692.9
137.13243	29962.1
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153.0905	2038.7
153.12709	3034.9
155.08554	6058.3
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171.11658	9767.7
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175.07538	1710.8
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175.14799	11113.1
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177.12723	4163.1
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179.1068	4786.4
179.14305	4955.6
179.17973	1760.2
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181.1228	1872.4
183.11691	9146.4
184.98337	1420.9
185.09682	2275.1
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186.07574	2358.8
187.07724	2290.3
187.11151	6073.0
187.14874	7563.8
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199.11156	2768.4
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249.16447	1608.1
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255.17473	3056.8
255.21066	3012.4
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265.15973	2191.1
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273.25729	3891.2
275.16516	8010.1
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281.22733	1934.6
283.16888	5967.2
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287.20035	17777.9
291.26703	1585.8
295.20609	2559.1
297.22049	2476.8
299.20068	3199.4
301.1796	1725.9
301.21454	2284.6
303.19519	3594.7
305.22452	1504.1
309.22119	1853.4
313.21564	1986.3
313.25449	1463.3
315.23187	2841.7
323.23596	1950.7
327.23141	2636.5
339.3049	3263.8
355.26218	2018.1
365.28293	2811.5
365.32434	2500.2
379.2955	3426.7
379.30521	1941.1
379.33646	8597.4
389.32089	2796.8
397.30328	2030.5
397.34692	9289.1
400.6261	1718.9
407.29269	11554.5
407.34088	12253.3
425.29944	13427.2
425.35046	27101.0
443.30347	10157.1
443.35779	60380.7
END IONS

BEGIN IONS
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PEPMASS=443.355286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 48.0761; sirius atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PP
SCANS=2727
ADDUCT=[M+H]+
EXACTMASS=442.34798564
FORMULA=N/A
SPLASH=splash10-002f-0554900000-c70088fea92de9d31fad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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71.50518	160.0
75.70354	288.0
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78.16365	168.0
78.32542	188.0
81.06979	588.0
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104.20668	144.0
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113.09492	1344.0
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121.06407	256.0
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124.12242	692.0
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125.06198	180.0
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125.1344	560.0
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130.66087	264.0
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131.09296	376.0
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196.1449	260.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PQ
PEPMASS=443.355652
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 48.0765; sirius atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PQ
SCANS=2728
ADDUCT=[M+H]+
EXACTMASS=442.34835186
FORMULA=N/A
SPLASH=splash10-0a6u-0773900000-39ebbfb9819cb09a8984
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PR
PEPMASS=443.356018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 48.0768; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 6C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PR
SCANS=2729
ADDUCT=[M+H]+
EXACTMASS=442.34871807
FORMULA=N/A
SPLASH=splash10-054o-0763900000-460eb12a96044498c2ff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PS
PEPMASS=443.357941
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 48.0787; sirius atomic difference: 6C, 8H, -2O; buddy atomic difference: 8H, 4N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PS
SCANS=2730
ADDUCT=[M+H]+
EXACTMASS=442.35064067
FORMULA=N/A
SPLASH=splash10-004l-1877900000-bd01139dfbe4472a11f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1940.42981	180.0
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1952.67908	168.0
1959.55371	156.0
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1965.20508	164.0
1972.23438	152.0
1972.5083	164.0
1982.39404	156.0
1985.29285	140.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PT
PEPMASS=444.276123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 48.9969; sirius atomic difference: -2C, -1H, 3N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PT
SCANS=2731
ADDUCT=[M+H]+
EXACTMASS=443.268823046875
FORMULA=N/A
SPLASH=splash10-00di-9411100000-cf98451535d7d0d126ed
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.06595	59537.4
72.08167	29798.4
74.09729	10397.7
76.04005	5607.4
84.08169	12081.5
86.09718	21178.9
92.72191	3628.1
114.90687	3644.4
120.0815	7726.1
129.10275	23326.9
129.54077	3279.6
137.98933	3867.4
169.13399	15963.0
188.16571	6330.9
199.14867	3581.8
224.87241	7053.6
281.22702	21572.9
305.22745	9757.5
323.23807	5192.7
333.22165	11250.1
408.25507	6846.5
426.26147	6328.5
488.75394	3688.4
650.93823	4649.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PU
PEPMASS=444.276857
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 48.9977; sirius atomic difference: 3C, -4H; buddy atomic difference: 3H, 1N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PU
SCANS=2732
ADDUCT=[M+H]+
EXACTMASS=443.269557033773
FORMULA=N/A
SPLASH=splash10-0udi-4921000000-33deee81c1897a5ba42a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.055	2106.6
56.05017	12039.6
57.0343	2034.5
61.01138	2973.3
67.05482	6233.1
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70.06185	2213.4
70.0657	60938.4
71.04963	5944.3
71.06905	7488.6
71.10995	1033.5
72.08133	18357.6
74.0608	2128.6
74.14602	1170.9
79.05477	6597.1
81.07027	15436.1
83.0496	1158.5
83.08591	2414.6
84.08118	3191.7
85.02874	2018.4
85.06511	2489.2
86.09692	6283.4
89.04236	8675.1
89.10777	1667.3
91.05419	1778.5
92.66321	1838.5
93.07027	8912.7
95.08581	16024.2
97.06485	1823.7
99.08051	1998.6
102.05521	43051.6
104.0531	57377.3
104.0582	1245.5
105.07008	7626.1
107.08588	9664.8
109.10118	7457.8
110.06849	1608.1
113.09554	1229.3
116.0708	1899.2
118.08635	5637.4
119.08531	6102.6
121.1012	12021.2
122.02729	1296.0
123.0801	2896.0
125.09632	1505.9
131.08591	5777.6
133.03168	65592.4
133.10123	8683.2
135.08078	1269.3
135.09094	1304.5
135.11662	9484.9
137.05948	9033.2
139.07477	2224.8
145.10104	2881.5
147.11618	6009.4
148.11183	5767.5
149.09576	1971.8
149.13205	2835.1
150.05817	105038.0
157.10045	2495.0
159.11607	5655.2
161.13223	6285.6
162.46027	1282.8
171.11667	2205.6
173.13217	5326.2
175.14732	1823.5
177.05461	6133.8
178.05829	2369.7
185.13261	1841.8
187.14737	1554.4
191.14352	1892.6
199.14786	6998.4
201.23224	1395.6
211.14807	2477.4
213.12703	1668.5
213.16364	4682.3
222.11092	1300.6
247.1321	6196.6
248.10301	5771.1
249.16203	1561.0
250.14339	37507.8
267.17017	35975.0
268.17526	1804.8
269.18927	7440.3
279.20898	1849.5
281.2262	6566.4
285.18542	2197.4
305.22552	2811.3
319.20563	7971.7
323.23709	2214.7
337.21564	18023.0
355.22577	19823.7
373.23785	9160.7
391.24734	9592.1
417.0618	5541.5
444.25546	8764.5
444.31396	19541.2
445.20422	1796.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PV
PEPMASS=444.346781
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 49.0676; sirius atomic difference: 7H, 3N; buddy atomic difference: 5C, 7H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PV
SCANS=2733
ADDUCT=[M+H]+
EXACTMASS=443.33948132
FORMULA=N/A
SPLASH=splash10-004i-0555900000-34eb2b9daa855e708be2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.94398	20.0
76.76915	20.0
81.78146	20.0
84.09344	368.0
86.06838	220.0
93.06815	180.0
95.08611	568.0
96.04322	288.0
96.25766	20.0
97.06524	232.0
97.10258	340.0
98.20229	20.0
99.07104	20.0
105.06667	244.0
106.06875	20.0
109.02933	192.0
109.10101	524.0
109.17261	92.0
111.11508	496.0
113.12965	200.0
116.1758	20.0
119.08879	172.0
121.10361	232.0
123.0435	188.0
123.11899	264.0
124.11103	20.0
125.13638	276.0
126.06771	260.0
128.07343	212.0
129.06529	220.0
129.09013	204.0
129.65092	168.0
131.08553	132.0
132.16893	20.0
133.0641	400.0
133.10229	268.0
134.04744	304.0
134.10728	196.0
135.11989	144.0
137.09831	224.0
137.13091	220.0
137.75087	20.0
139.07704	244.0
141.06758	172.0
142.02551	128.0
142.63744	20.0
143.06752	468.0
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145.1011	212.0
147.11293	260.0
149.1348	276.0
149.18822	20.0
149.56726	20.0
151.1176	248.0
151.15274	168.0
152.07713	20.0
153.08643	132.0
154.05959	20.0
155.12248	20.0
156.06233	244.0
156.14928	20.0
156.47737	20.0
157.10219	292.0
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159.11041	168.0
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161.09929	204.0
162.10008	248.0
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165.28714	160.0
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1685.20264	20.0
1691.28821	20.0
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1802.22351	20.0
1804.80701	20.0
1813.84692	68.0
1876.16541	20.0
1882.224	20.0
1904.09143	20.0
1924.4104	20.0
1954.71301	20.0
1958.97827	20.0
1961.38123	20.0
1961.64526	20.0
1962.42029	20.0
1975.97986	20.0
1977.18188	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PW
PEPMASS=445.295338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 50.0161; sirius atomic difference: 4C, 2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PW
SCANS=2734
ADDUCT=[M+H]+
EXACTMASS=444.288038474862
FORMULA=N/A
SPLASH=splash10-052b-2942200000-bb5219fd6d182b7cc10b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05478	10350.0
57.03402	1765.5
57.07046	2706.0
57.22392	1377.3
59.04967	2829.8
60.80568	1180.0
61.57022	1198.2
67.05451	11954.4
69.03391	6020.8
69.07026	21371.0
70.06544	6137.4
71.0494	10930.8
71.08574	3339.2
72.08121	1712.4
73.04716	3048.4
75.02653	2279.6
75.75159	1268.8
79.05438	7643.3
80.86951	1388.2
81.07008	71214.9
82.07351	6107.1
83.04936	8711.4
83.08575	14217.2
84.08102	8236.7
84.08884	2259.2
85.06502	16452.8
86.0965	6995.5
87.04407	3140.4
87.05537	1210.2
91.05817	9870.6
93.06994	32348.6
95.04916	8465.6
95.08552	58936.4
96.08883	2597.7
97.06496	15295.6
97.10138	11331.2
99.04401	6151.6
99.08044	60820.6
100.08369	3363.3
101.05978	14507.6
102.05491	1798.1
105.06993	26060.7
106.07334	2521.4
107.04919	5753.2
107.08559	44655.1
108.08886	5402.9
109.06476	8776.6
109.1012	80752.0
110.06861	1559.6
110.10463	7425.5
111.04408	1901.4
111.08047	14574.8
111.11681	2724.0
113.05959	5847.4
113.09605	36653.9
114.09096	1588.6
114.1	1223.8
115.07559	8459.7
117.06991	7246.0
119.08563	28325.7
120.08869	1811.3
121.06493	11706.5
121.10114	36772.0
122.09673	1269.7
122.10457	2866.9
123.0804	15623.2
123.11657	17811.1
123.78378	1294.5
124.07592	1298.5
124.08421	1837.7
124.12023	2261.6
125.0597	2440.7
125.09595	13491.4
126.09119	9317.4
127.07503	5321.7
127.11147	8751.1
129.05411	2774.8
129.07027	5169.3
129.09103	7201.9
131.0854	22758.7
133.03159	2074.7
133.06459	3378.8
133.10129	30130.1
134.10483	2199.8
135.08028	11355.4
135.11682	24165.2
137.05969	5555.2
137.09607	9668.6
137.13274	3420.0
139.07526	9422.4
139.11174	7181.3
140.06825	22257.0
141.07082	1472.6
141.0909	6095.5
142.0856	1810.9
143.0705	2692.1
143.08554	19630.7
143.10611	1785.2
145.10123	29554.3
146.10474	2788.4
147.08032	8004.5
147.11685	28052.9
148.07323	20234.5
149.0451	1949.7
149.0963	14493.0
149.13214	13543.8
150.05836	2974.5
150.10074	1812.0
151.07556	5888.6
151.11179	9334.4
151.14833	1721.0
153.09081	6815.0
153.12827	1760.9
155.0853	12026.3
155.10628	2287.6
156.91058	1523.4
157.0864	7401.6
157.10123	30055.6
158.10445	4985.9
159.08052	10746.9
159.10326	2156.1
159.11676	35794.9
160.09686	7052.9
160.11989	2775.4
161.09599	15956.8
161.13249	14642.1
162.13504	1790.5
163.07603	2200.2
163.11143	12551.8
163.14803	8288.5
165.09117	5665.3
165.12718	9922.5
166.08537	2078.5
167.05608	3382.2
167.07042	1759.9
167.08554	1865.8
167.10692	2302.8
167.14304	1875.3
169.10118	20146.4
170.10518	1838.8
171.08032	6600.0
171.11691	26035.1
172.11961	2989.7
173.09583	16269.9
173.13197	17566.2
174.13573	1406.9
175.07607	1490.0
175.11143	19443.3
175.14786	5921.5
176.11601	2477.5
177.0916	2690.0
177.12756	7528.3
179.10693	7463.7
179.14322	2453.9
180.10194	19187.4
181.10204	6787.0
181.1214	4866.6
182.10408	1506.2
183.11649	16343.3
184.11967	2050.5
185.09619	1631.2
185.13252	20550.6
186.13625	1728.8
187.11224	10482.8
187.14825	13682.9
188.15057	1837.5
189.09148	6086.4
189.12636	9608.9
189.16434	2134.3
191.10658	2575.9
191.14333	3292.5
192.10583	1236.6
193.10265	1964.3
193.12119	2952.2
195.08223	1616.8
195.10088	2831.2
195.11688	16758.4
195.13519	3534.9
196.12364	1652.8
197.11754	3285.6
197.13254	19154.9
198.13625	2445.8
199.11145	5899.7
199.14816	14592.8
200.15207	2416.9
201.12741	13747.6
201.16344	8156.9
202.08363	78901.5
203.108	1651.7
203.14307	9064.5
205.12196	2184.9
207.11702	7070.2
207.13707	2977.9
209.13359	17985.5
209.15211	2171.6
210.13606	5114.7
211.11195	4928.4
211.14815	17764.9
212.151	1619.9
213.12846	10772.8
213.16406	11615.6
214.13243	1891.0
214.16742	2098.2
215.10834	1748.7
215.1434	13983.8
215.17932	2523.4
216.14653	2815.7
217.15842	5520.4
219.13815	2989.0
221.13231	7399.9
221.1525	2110.4
222.13667	2283.3
223.14871	15243.3
224.15221	2303.8
225.04404	1300.8
225.12759	6517.0
225.16391	13002.6
226.1667	2351.5
227.14412	11684.0
227.17955	7240.5
228.14592	1714.4
229.15941	10465.7
230.16003	1682.5
231.13715	4761.9
231.17447	3240.6
233.13312	2011.4
233.15372	5696.8
235.14845	6587.9
236.15186	2525.7
237.12596	2137.7
237.16481	10025.7
238.16731	2719.6
239.14366	4636.5
239.17946	6065.6
240.1843	1748.4
241.15854	8499.5
241.19525	2913.2
242.16196	3004.6
243.13802	2001.4
243.17487	3107.3
243.21202	2009.3
245.1537	8347.6
245.19009	1807.1
247.14813	2050.0
247.16943	8299.5
248.17265	1552.7
249.16348	8172.3
249.18626	2007.1
250.16866	2150.1
251.17981	26848.1
252.18336	5980.3
253.15944	3289.6
253.19612	13687.4
255.17427	8887.5
255.21046	1953.8
257.15335	5563.0
257.18921	1604.3
259.16901	9869.5
261.14853	1984.8
261.18738	1633.6
263.18002	2119.0
265.15875	6198.1
265.19394	2972.3
266.16302	1876.0
267.17331	10211.3
267.20682	2130.0
268.17917	5801.5
269.18979	22888.3
270.19205	1768.5
271.16992	2772.4
271.20425	10434.7
273.18521	3392.4
277.19455	5585.5
278.19928	1521.6
279.18097	2067.3
279.20911	13596.7
281.15475	1552.9
281.19095	3131.2
281.22543	11793.8
282.23093	2674.7
283.16968	8090.7
283.20538	8990.2
285.18469	6406.5
285.22018	2404.6
286.19177	2848.1
287.20166	11902.1
288.08435	2195.7
288.20358	2575.0
293.18805	5734.6
293.21991	2099.6
294.1937	2198.3
295.2052	9833.9
296.20969	2434.6
297.18756	2380.7
297.22067	9181.3
299.19925	5599.4
299.23575	5637.9
301.17941	8526.1
301.21548	7492.8
305.18698	2079.9
305.22745	4881.6
306.22968	2174.9
307.20529	2937.6
309.185	2367.6
309.22012	5894.9
311.19998	5144.5
311.23465	2748.2
313.18253	2342.1
313.2153	15102.2
314.21725	1930.5
315.19446	6149.7
315.23151	5248.2
317.24976	1900.2
321.22095	5335.4
323.19922	1873.7
323.23566	3045.9
327.16696	26447.8
327.23203	6796.8
328.2345	2250.4
329.21017	4604.8
329.24658	42278.6
330.25116	11800.5
333.2193	2279.3
335.19882	2475.6
335.2366	6290.6
337.2164	2264.3
339.19482	1995.1
339.23209	2312.0
343.22757	2015.8
345.25598	2028.1
349.21494	1999.6
351.23383	2733.8
353.20923	5150.1
353.24847	10639.5
354.25357	2583.5
355.22437	2536.6
355.26248	2184.0
357.24393	2012.5
359.02856	8469.7
363.26846	18487.5
364.27066	3392.5
367.22516	6185.4
369.24225	7439.8
373.25473	6720.9
374.25989	1776.7
379.26111	1705.8
380.26443	1812.8
381.27954	23716.8
382.28491	6463.7
387.25058	1881.5
391.21536	2335.8
391.25882	18053.2
392.26761	2955.4
393.229	1971.3
399.29034	14647.4
400.29153	2795.8
403.24744	2092.7
409.26996	59494.7
409.31262	10977.6
410.27359	18296.2
410.32251	3018.5
426.22733	3504.2
427.27493	67190.9
427.32645	29714.3
428.285	15139.8
428.32578	16328.1
444.23987	27231.6
444.32098	1999.4
445.24927	113830.9
446.20358	6674.7
446.26089	31447.7
446.3143	9548.0
447.34836	15627.0
448.35043	6985.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PX
PEPMASS=445.331004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 50.0518; sirius atomic difference: 5C, 6H, -1O; buddy atomic difference: 5C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PX
SCANS=2735
ADDUCT=[M+H]+
EXACTMASS=444.32370350789904
FORMULA=N/A
SPLASH=splash10-0532-2910000000-0b520cbbde8e3e94bee5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.03395	10138.0
81.07052	110423.0
83.04983	26837.7
83.08617	13738.4
84.08131	2374.9
85.02904	5575.8
85.06544	36289.1
86.09705	3132.6
87.04448	3403.0
91.05474	54942.8
93.07037	127520.7
95.04961	45124.9
95.08602	124284.5
96.08929	4024.6
97.02908	2728.7
97.06525	32765.5
97.10156	10251.1
99.04449	31333.8
99.08075	17404.4
101.06013	6929.9
103.05447	3413.0
105.07027	115330.7
106.07372	2301.1
107.04956	14841.1
107.08588	152834.9
108.08944	4037.7
109.06503	54678.3
109.10146	95276.1
109.10896	5268.2
110.0685	3610.1
110.10505	2804.7
111.04445	6607.9
111.08066	33816.6
111.11715	3459.1
113.0601	6292.3
113.09624	11222.2
115.05466	4562.9
115.07576	5213.0
117.07011	30453.4
119.04925	4116.7
119.08573	136280.1
120.08099	2944.9
120.08884	4401.8
121.06495	24016.1
121.10137	94534.0
122.10548	2244.6
123.04418	5093.5
123.08069	44147.6
123.1171	25185.4
124.08382	5440.4
125.06008	7386.7
125.09627	105012.7
126.10012	2583.4
127.03961	2317.5
127.07554	19557.7
127.11206	26608.4
128.0623	6824.8
128.65823	2033.3
129.05498	2716.2
129.06999	23679.0
129.0909	5083.3
129.78563	2171.6
130.07768	3045.1
131.08565	71093.3
133.06516	10887.5
133.10124	146734.7
134.1051	2712.9
135.04433	4121.2
135.0806	40099.3
135.11688	60285.0
136.08388	2100.4
137.06003	6705.7
137.09616	28065.0
137.13245	7134.4
139.07549	12693.3
139.1116	12431.0
141.07016	7702.1
141.09114	11636.0
142.07761	8364.8
143.08556	49773.0
143.10672	10905.6
144.09071	2105.8
145.06447	8244.7
145.10121	103775.9
147.08054	24176.7
147.11682	120289.6
148.08513	2526.9
148.11955	2526.0
149.05946	4567.6
149.09627	50136.5
149.13248	41893.2
151.07578	11871.1
151.11177	26686.8
151.14886	2660.0
153.0544	5437.2
153.09088	17555.7
153.12743	4391.2
155.07208	3956.6
155.0854	18641.3
155.10634	10901.7
156.09334	5148.5
157.10118	67316.3
159.08035	9307.2
159.11691	96584.5
160.12125	2677.9
161.05922	4709.1
161.09605	26386.0
161.13254	46970.6
163.0752	5007.9
163.11179	26426.9
163.14888	12254.5
165.05524	3617.3
165.09132	10794.6
165.1275	19896.7
167.07103	3524.7
167.08527	6916.9
167.10657	5975.7
169.10115	31829.1
170.10736	4262.6
171.08058	5733.5
171.11679	51659.3
173.0592	2366.7
173.09607	15223.0
173.13252	72152.3
175.07539	4280.2
175.11182	24293.5
175.14798	31508.4
177.09146	6208.6
177.1273	24291.1
177.16388	4040.2
179.08585	5974.1
179.10611	7590.2
179.14262	7465.2
181.08653	3981.0
181.1012	13699.2
181.12141	6015.2
182.10834	2912.3
183.1019	4918.0
183.11688	34635.4
184.12328	2353.0
185.09613	4606.5
185.13249	43091.1
186.1368	2381.6
187.11244	12597.4
187.14812	30193.4
189.09093	4795.5
189.12761	20373.1
189.16312	9296.2
191.10672	8122.9
191.14296	18136.4
193.10257	5533.8
193.1228	9555.0
193.15878	5577.3
194.10907	2349.5
195.10081	5082.5
195.11716	23002.2
195.13676	5526.3
196.12428	4395.2
197.0965	3378.1
197.13263	35056.1
199.11189	7723.5
199.14798	43120.2
201.09027	3248.2
201.12755	12094.3
201.16348	21304.3
203.1067	5335.0
203.14383	14910.8
203.17891	4704.3
205.10333	2384.9
205.12263	6260.8
205.15916	6043.0
207.1172	8929.4
207.13652	5570.2
209.1326	21349.5
209.15384	11885.5
211.11198	4226.3
211.14824	30640.8
213.12848	10691.2
213.16385	27479.3
215.10834	3900.1
215.14308	16756.4
215.17833	10852.4
217.12175	3223.3
217.15834	13548.3
219.13766	6092.5
219.1758	3117.7
221.13257	7500.5
221.15373	6274.0
223.1125	4079.4
223.14857	18005.8
225.12721	6111.1
225.16415	19386.8
227.10619	2424.1
227.14313	6630.6
227.18018	12253.4
229.12126	3183.0
229.15884	6905.5
231.13832	6937.4
231.17432	8451.8
233.15352	4496.3
235.14809	5453.3
235.16911	3632.9
237.16504	12589.8
239.14337	4542.2
239.17986	14905.6
241.15918	7023.8
241.19516	12652.8
243.13927	3320.3
243.17409	9671.5
245.1543	2984.3
249.1646	6237.6
251.1788	9809.2
253.15778	4040.6
253.1949	8136.4
255.17427	5808.4
255.20943	3636.9
257.19019	9596.9
259.17044	2606.3
259.2059	2313.8
261.1619	3763.1
263.18018	4333.6
265.19495	9127.8
267.17462	3380.0
267.20889	4688.7
269.19025	7826.2
271.20645	3877.9
275.20325	4541.9
277.19513	4139.5
279.2106	3657.5
281.19009	3435.8
281.22571	3760.1
283.20599	5163.6
285.18637	2914.7
287.20218	6297.6
293.21078	2629.4
299.23557	4447.2
303.23267	2910.0
305.22571	3180.9
309.22012	3860.0
323.23828	4429.3
333.25955	4629.1
341.2471	6078.5
345.20343	3170.9
351.2692	5076.7
352.75052	2477.5
359.25626	2626.3
365.28427	2911.4
373.27579	3998.3
391.30081	5435.8
407.23596	3018.8
409.31479	15663.6
413.19116	6525.0
427.3219	8635.7
445.21674	30667.0
445.29245	69271.0
447.34772	6337.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PY
PEPMASS=445.331244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 50.052; sirius atomic difference: 5C, 6H, -1O; buddy atomic difference: 5C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PY
SCANS=2736
ADDUCT=[M+H]+
EXACTMASS=444.323943703466
FORMULA=N/A
SPLASH=splash10-054n-2933500000-7b5cb6419e21d0358fa5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.35751	4154.3
57.07095	5982.3
67.05515	9762.6
69.07083	14295.6
71.08649	4678.7
81.0705	31493.0
83.08647	22272.9
85.06571	5991.3
93.07043	27461.4
95.08598	44011.7
97.10172	9523.0
99.0809	7725.1
105.07068	11214.8
107.08616	16016.6
109.10165	25391.7
111.08096	6341.4
111.11749	7441.5
113.09668	33402.5
119.08584	10881.9
121.06514	9185.6
121.10162	18194.6
123.08092	7287.8
123.11706	51295.1
125.13293	6369.7
131.0862	22715.1
133.10173	20976.8
135.08086	6475.2
135.11751	20910.0
137.13268	12087.4
140.3031	6136.5
141.1275	97778.2
143.08565	8161.6
145.09085	5995.4
145.10085	32617.9
147.07991	6804.3
147.11671	32753.3
149.1328	21199.8
153.09087	7904.4
155.08536	6321.9
157.10176	12823.8
159.11731	21427.4
161.13321	17533.0
163.14842	7936.6
165.09125	31597.6
169.10109	8522.5
171.11761	11631.1
173.09671	12641.4
173.13333	17713.5
175.11281	22467.2
175.14888	6658.1
177.09146	9354.8
183.11797	9969.4
185.13289	14507.5
187.11304	6830.2
187.14851	11779.0
189.16414	13373.8
191.10643	26180.7
197.1338	8316.1
199.14864	15675.3
201.12708	8733.1
201.16406	10283.1
203.17986	11568.8
211.14899	7739.3
213.16463	16304.6
215.17998	6131.7
217.15961	15916.1
217.19627	9882.5
219.13873	8782.6
223.1501	8661.3
227.14236	7459.3
227.17871	8404.0
231.1757	5825.9
233.19083	7620.4
237.16423	5533.1
241.15942	8588.6
243.17278	5628.4
251.1799	12494.8
255.21098	7660.8
257.22662	8767.5
259.1716	6303.0
269.19135	5920.8
271.20749	10892.0
273.22	12292.1
275.23721	26670.6
279.20984	7287.8
281.22769	19631.9
285.18637	6941.0
295.23996	6463.9
297.22205	16071.4
299.23813	23456.7
305.22672	8753.0
315.23279	12585.8
317.24817	18495.2
323.23859	15967.7
333.24292	10640.6
343.26648	7064.8
349.28912	7965.4
361.2746	17800.0
363.30463	10001.9
367.30069	40812.2
373.29077	7372.1
381.31506	78208.4
385.3096	42373.0
391.29944	50835.2
399.32663	18391.1
409.31012	165926.5
409.35986	7857.0
427.3201	118721.1
445.33231	156471.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003PZ
PEPMASS=445.366418
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 50.0872; sirius atomic difference: 6C, 10H, -2O; buddy atomic difference: 6C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003PZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003PZ
SCANS=2737
ADDUCT=[M+H]+
EXACTMASS=444.35911804
FORMULA=N/A
SPLASH=splash10-0002-0885900000-a239fad746fed42bfc40
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.05693	20.0
81.7619	20.0
85.09943	236.0
85.13795	20.0
86.54893	20.0
93.06937	292.0
95.08672	268.0
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96.17634	20.0
97.06264	508.0
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99.22414	212.0
103.82925	20.0
104.62285	20.0
105.0698	216.0
106.04503	244.0
107.0835	820.0
108.64655	20.0
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110.10616	208.0
111.08044	212.0
111.11516	772.0
113.09475	184.0
115.0717	264.0
117.06578	260.0
119.0835	232.0
121.06312	356.0
121.09876	176.0
123.04491	144.0
123.11566	208.0
125.09773	192.0
125.13174	352.0
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127.1115	160.0
127.14512	260.0
128.21669	20.0
129.58679	20.0
131.08806	340.0
131.99458	20.0
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133.09889	184.0
134.10663	284.0
135.08228	280.0
135.11232	204.0
135.85283	108.0
136.11945	216.0
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136.772	164.0
137.10936	36.0
137.13646	112.0
137.31429	92.0
138.05145	248.0
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140.07472	204.0
140.46323	20.0
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145.10109	456.0
145.20566	116.0
146.10596	308.0
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148.32707	20.0
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149.30446	44.0
151.04643	20.0
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153.06897	80.0
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154.09145	40.0
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180.42026	20.0
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183.11134	388.0
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212.22844	60.0
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214.16466	108.0
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217.12209	272.0
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219.0363	180.0
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223.14825	224.0
225.16338	200.0
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227.17989	180.0
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233.15034	408.0
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235.09431	80.0
235.23901	288.0
237.14113	216.0
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241.12241	144.0
241.15518	188.0
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243.17043	252.0
245.15131	336.0
245.2224	200.0
245.42329	68.0
246.158	216.0
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247.16565	264.0
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248.16548	156.0
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250.17081	124.0
250.21799	224.0
250.91663	156.0
251.17621	464.0
252.19368	244.0
252.4937	112.0
253.19235	352.0
253.33472	20.0
254.26273	20.0
255.16649	368.0
255.23055	224.0
255.6754	52.0
256.61087	84.0
257.1398	244.0
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258.31116	96.0
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1471.07654	56.0
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1881.75977	20.0
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1917.61609	20.0
1922.96533	20.0
1958.29529	20.0
1986.96619	20.0
1993.74255	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Q0
PEPMASS=446.363061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 51.0839; sirius atomic difference: 5C, 9H, 1N, -2O; buddy atomic difference: 5C, 9H, 1N, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Q0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Q0
SCANS=2738
ADDUCT=[M+H]+
EXACTMASS=445.355761300061
FORMULA=N/A
SPLASH=splash10-0159-6986200000-1469ab84567fa3dc6ede
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.285	516.6
53.01693	447.7
53.95354	470.3
55.05505	713.9
55.98705	448.8
57.07069	26949.8
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64.40245	448.8
67.05497	11806.7
69.07057	166073.3
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71.08621	13393.0
73.04742	513.9
74.09714	737.3
79.05491	583.8
81.07045	24785.1
82.07378	840.5
83.0861	77373.3
84.0895	2150.9
85.06543	934.7
85.10175	13017.0
91.05484	1289.0
91.05785	2815.0
93.07034	8671.3
95.08593	17072.6
97.06515	1305.7
97.10162	8482.1
99.11717	804.5
105.07017	6258.4
107.08585	11936.3
109.06516	876.5
109.10146	15108.2
111.08071	3722.0
111.11716	4682.3
113.05956	530.5
119.08559	8356.9
121.06516	809.9
121.10136	12289.4
123.08058	887.8
123.11696	9944.6
124.12023	500.4
125.05988	841.6
125.0963	829.7
125.13261	85972.2
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131.08551	7310.8
133.10123	21563.4
135.08057	1137.9
135.11682	18985.2
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137.09615	860.5
137.13243	5717.3
139.07526	1194.1
143.06966	713.7
143.08553	3959.2
145.10121	15816.5
146.10486	603.3
147.11673	20693.9
149.01785	969.0
149.02332	19513.8
149.09572	2446.7
149.13243	19289.1
150.13606	731.3
151.11174	12216.0
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153.09113	2633.5
155.08545	873.7
157.10115	6812.9
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160.12029	725.5
161.09598	2619.7
161.13239	12536.4
161.66701	524.1
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165.16396	2202.9
167.03383	3602.5
169.10101	1034.2
171.11694	5704.1
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173.1326	7582.0
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176.15108	557.1
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177.1638	2131.2
178.09354	545.9
178.13118	595.2
179.10707	1119.2
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181.12187	627.4
183.11696	3456.4
184.07391	526.9
185.13254	9379.8
187.05806	597.5
187.11218	889.7
187.14809	9150.2
189.09076	1112.9
189.12711	5959.6
189.16364	5048.5
190.13039	704.4
191.10641	9466.0
191.14304	2468.6
191.17935	3288.1
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195.11638	871.2
197.13246	3504.9
199.14809	18758.2
201.1273	2198.4
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203.17932	4535.9
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211.14777	6153.1
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213.1636	24702.5
214.16687	933.4
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215.17943	4845.1
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217.15855	3446.0
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219.1384	1253.4
219.17439	717.8
219.21083	4904.9
220.23537	621.2
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223.14786	2885.8
225.16397	4166.5
227.14313	2922.8
227.17931	6912.5
229.1588	5290.7
229.19492	3191.4
231.13805	1213.1
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231.21068	7595.4
233.15347	2141.6
233.2261	2086.2
235.14804	1133.8
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239.1431	613.6
239.1792	20952.0
240.18306	815.9
241.15845	3227.1
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242.16125	582.8
242.1985	699.5
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243.21037	3052.7
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247.16949	1907.0
247.24202	625.6
249.16347	5228.1
251.1792	12097.9
252.18236	668.2
253.15833	1108.3
253.19502	3076.5
255.17413	2130.2
255.21027	2913.1
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257.22595	4528.7
258.19388	1335.0
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259.24188	675.1
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268.17859	1198.8
269.18982	32046.1
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271.20483	784.8
271.24142	1169.5
273.18521	775.7
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275.19992	2220.1
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279.2103	2010.8
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283.16965	2076.5
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285.18491	17965.4
285.2207	5655.9
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286.18832	2753.5
287.20035	22025.0
288.20404	718.7
291.21082	3002.7
293.22668	3827.3
295.20563	3716.9
295.24188	12786.4
297.22058	3012.9
297.2569	703.6
299.23682	5622.0
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301.21585	759.6
301.25223	10098.8
303.1951	3046.2
304.19965	950.9
305.21188	1587.2
305.22623	4294.5
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313.21521	2673.6
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316.23511	770.2
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322.22473	581.8
323.23712	13940.3
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325.28851	2587.2
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328.2717	728.9
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335.27332	2661.5
337.25229	806.5
337.28922	694.4
339.23203	1049.6
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342.25113	759.8
343.26331	1067.9
345.24146	705.3
345.27856	3498.2
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347.27386	620.2
351.26654	733.1
353.28375	4313.2
355.26297	785.2
359.02765	2075.4
360.02875	4610.7
361.02591	949.7
363.3042	2450.1
365.28442	1443.7
365.32001	43592.7
366.32361	4084.3
367.29849	1121.7
375.30432	17682.7
376.30826	834.0
378.10764	937.0
381.31454	8303.3
382.31763	927.3
383.29349	2126.3
383.33057	47253.2
384.33444	3844.8
385.31012	15015.1
386.3132	2944.2
392.30399	798.6
393.31479	63175.6
394.31915	5638.3
399.32492	928.5
400.3262	703.0
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410.31299	2648.7
411.32553	87185.3
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427.32016	11556.8
428.32388	7445.0
429.33554	6353.0
432.18277	1266.6
445.3295	4790.9
446.33179	1226.3
447.2869	7984.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Q1
PEPMASS=446.363288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 51.0841; sirius atomic difference: 5C, 9H, 1N, -2O; buddy atomic difference: 5C, 9H, 1N, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Q1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Q1
SCANS=2739
ADDUCT=[M+H]+
EXACTMASS=445.355987627857
FORMULA=N/A
SPLASH=splash10-001i-2953100000-4bab82a255e88268c52c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.80426	2333.7
79.05443	16780.9
80.46619	2145.0
81.07008	98458.6
83.04909	3069.5
83.08571	261877.0
85.06464	3305.6
85.10135	4683.0
91.05428	22287.2
92.70999	2156.9
93.07001	63008.7
95.08559	87291.0
97.06511	2327.9
97.10126	33612.9
105.06995	54220.9
107.07836	3039.0
107.08561	87546.3
109.06482	5220.8
109.10126	58380.6
111.0807	4270.5
111.11694	16701.0
117.06985	18091.8
119.08554	78221.4
121.06494	3166.5
121.10121	69076.5
123.08036	5376.6
123.11701	36448.0
125.13254	178073.8
129.06985	10728.5
131.08572	47565.5
132.83685	2048.6
133.10121	116793.0
135.0804	13375.9
135.11682	85555.7
137.09686	4227.5
137.13272	20252.3
142.07811	3357.8
143.08548	32242.0
145.10124	123764.4
147.08031	3227.3
147.11691	125914.9
149.09584	9729.9
149.13268	70974.6
151.11159	29844.0
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153.09088	8260.5
155.08574	5494.8
157.10133	65260.9
159.0802	2829.2
159.11699	81792.8
161.09685	5623.6
161.13249	57311.8
163.11177	55529.9
163.14806	32819.7
165.12796	5337.6
165.16394	2602.9
169.10127	13284.8
171.11687	49467.9
173.09637	18473.6
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175.11192	28475.0
175.14799	26929.4
177.12772	24853.3
177.16394	11390.9
179.18063	3237.9
181.10178	4162.8
183.11742	22109.8
185.13248	62090.5
187.11121	11373.3
187.14833	38273.4
189.09071	2751.0
189.12737	23971.3
189.16336	16355.7
191.1066	17543.0
191.14232	3553.2
193.12308	9242.0
195.11684	11254.9
197.13252	25167.7
199.14809	92298.6
201.16371	26964.9
203.14264	12887.5
203.17973	14712.0
205.19539	28034.0
207.11711	3760.0
209.13222	16018.6
211.14897	32522.6
213.12801	9059.4
213.1638	92611.4
215.14328	16675.9
215.17935	16248.7
217.15904	8909.3
217.19493	23765.5
219.13846	3769.7
219.21089	15463.5
221.13298	4749.2
223.14796	11425.7
225.16356	18028.1
227.14378	12569.8
227.17918	28385.9
229.15923	15472.5
229.19508	9185.4
231.17448	14466.2
231.21045	20097.6
233.15437	4314.7
237.16405	11919.3
239.14307	5258.5
239.17943	79713.3
240.18636	3873.2
241.15874	12631.7
241.19504	83416.3
243.17455	7864.5
243.2113	5499.3
245.15379	4144.3
245.19244	2262.4
249.16389	20499.7
250.17111	3358.2
251.17937	43965.5
253.15912	3639.4
253.19522	13062.8
255.17404	11116.4
255.21049	14892.0
257.18994	66707.0
257.22482	6904.9
259.16818	5309.5
259.20551	20142.7
263.18063	4409.4
265.19589	8469.2
267.17572	17872.3
267.20981	14639.9
268.18069	3590.8
269.19009	94516.2
269.22256	3179.5
271.16974	4331.8
271.2056	4245.7
277.19388	4073.1
279.21143	2936.7
281.19492	4216.7
281.22574	24824.3
283.20834	8846.2
283.24155	122963.2
285.18454	29107.4
285.22095	13569.0
285.2576	4514.2
286.19189	3376.8
287.20047	60486.0
291.21152	13053.6
293.22687	3901.1
295.20792	7395.2
295.24167	35429.0
297.22101	9094.3
297.25644	3015.7
299.2356	5313.5
301.22223	3449.3
301.25174	23636.8
305.22589	16055.9
309.22134	21745.7
309.25458	3479.9
311.23691	9547.1
311.27213	3182.8
313.21851	2657.3
313.25146	19145.7
315.23108	28309.8
319.24622	2368.6
319.29736	2929.7
323.23724	33841.2
323.27222	6224.8
325.28818	4835.2
327.23413	15402.4
327.26706	4895.0
333.84665	2439.1
335.27396	11036.3
337.25327	4146.6
341.24814	22084.4
341.28299	5871.3
345.27884	5343.1
353.2847	11684.2
363.30493	8867.8
365.28336	6407.8
365.32071	110956.0
367.29886	3767.8
375.30511	34845.1
381.31424	11547.1
383.33142	125368.0
385.30933	37867.6
392.17337	2254.9
393.31525	191423.0
411.32593	248305.0
429.33484	27280.6
447.34613	21033.3
448.35263	2735.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Q2
PEPMASS=447.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 51.9908) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Q2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Q2
SCANS=2740
ADDUCT=[M+H]+
EXACTMASS=446.2627
FORMULA=N/A
SPLASH=splash10-0002-1200900000-c54ba46313563bb3e8b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
58.30609	992.1
79.77174	1142.7
84.08109	2354.2
86.09644	2320.0
95.08552	1450.8
107.08633	1615.6
114.91064	1229.3
124.14402	1166.7
126.02238	1621.1
128.5704	1168.7
129.10284	1620.1
147.11673	1549.9
151.09006	1162.0
157.10014	1286.8
159.13589	1306.6
185.13345	1235.9
221.56079	1241.1
223.76653	1215.5
281.22589	2540.9
305.22543	1468.7
323.23792	1987.0
429.25793	1682.5
446.27164	1732.8
447.27164	47518.5
448.27252	2899.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Q3
PEPMASS=447.274059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 51.9949; sirius atomic difference: 3C, 1O; buddy atomic difference: 3C, 1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Q3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Q3
SCANS=2741
ADDUCT=[M+H]+
EXACTMASS=446.266759182309
FORMULA=N/A
SPLASH=splash10-0ufs-3579400000-810587c674fd50afb5bd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.03415	61696.4
64.33559	21416.3
67.05486	32121.7
69.03412	41872.5
71.04977	604609.0
73.02897	32997.5
75.04476	44856.6
78.19412	21488.3
78.33827	24517.1
81.03414	23582.4
81.07046	168624.5
82.87817	22928.1
83.04957	267664.4
85.0289	900942.6
85.06534	41872.5
87.04432	64550.8
91.05475	39926.7
91.76071	22860.4
93.0703	67051.8
95.04952	76682.1
95.08597	145522.6
97.06501	26430.4
99.04433	145741.4
99.0498	24255.0
99.08056	25442.1
101.05995	42677.5
105.07024	108976.4
107.08579	97067.3
109.06491	28263.7
109.10136	112295.7
111.04417	171701.0
111.08063	29497.5
113.05976	29572.6
115.07514	23433.8
119.08561	118282.0
121.10088	116104.2
121.50047	25747.9
123.11679	59107.0
125.05953	55056.0
127.07571	24830.9
129.05466	607437.1
131.07025	35115.0
131.0858	91540.5
133.10104	84425.1
135.08044	47301.5
135.11682	57908.3
137.09619	43339.5
139.11206	27220.7
143.07022	90739.2
143.08624	45225.9
145.10114	140841.7
147.06508	66921.9
147.07999	30881.1
147.11682	206768.5
149.09618	42641.1
149.13255	42817.4
151.07436	38039.5
153.09084	69575.4
155.08556	27474.5
157.10075	47639.8
159.11693	147835.6
161.09549	37882.9
161.13248	199446.1
163.1115	34288.6
163.14766	61019.2
165.09084	41327.3
167.10699	23289.5
169.08574	31106.0
169.10091	25646.8
171.10178	45112.3
171.11694	84496.6
173.09607	49390.6
173.13254	172935.2
175.14786	93611.1
177.12675	25488.5
179.10715	39300.1
183.11772	28521.7
185.13246	35643.1
186.47803	34547.8
187.09639	28471.2
189.12585	27012.3
191.10628	93651.4
191.14383	43959.7
193.12256	152624.8
195.11707	33818.2
197.13177	67424.9
199.14787	153765.8
201.12756	29710.3
201.16397	27568.9
205.12221	85262.2
207.13774	164858.4
209.11607	41403.4
209.13332	59305.2
211.1476	108114.8
213.16347	143675.6
215.1792	88879.3
217.12247	104622.1
219.13766	71322.8
221.13339	31795.2
221.15347	82489.7
223.14838	76810.3
225.16353	92484.2
227.14362	31664.4
227.17877	128426.7
229.15948	33920.3
229.19351	34139.1
237.16338	93177.0
239.14394	42630.1
239.17915	165119.8
241.15816	48490.9
241.19438	252446.5
243.13783	78011.8
243.17401	42489.2
245.15375	184431.0
249.16417	35566.0
251.17892	73540.2
253.19489	178179.4
255.18338	51623.0
255.2104	933258.4
255.23131	15589.9
257.15366	39591.7
257.18973	41081.7
257.22556	39314.8
259.16928	127291.8
261.18417	71783.2
263.17889	43291.4
263.98499	29023.4
265.15936	34065.5
265.19452	107837.3
267.17624	40930.6
267.21027	135418.0
269.15338	38773.8
269.18912	56827.8
269.22577	66528.3
271.16968	68407.8
271.20349	36901.1
273.18466	100774.8
273.22052	33348.1
275.17477	27559.2
275.20139	61508.0
277.19388	126917.8
279.20959	240035.1
281.18951	97167.7
281.22629	67111.9
283.1701	58725.9
283.20505	204302.0
285.18433	119370.9
285.22147	96149.6
287.20123	182085.3
289.19473	49658.3
291.21063	117786.5
293.19147	50434.8
293.2272	65569.9
295.20566	109078.4
297.18375	88724.0
297.22092	204187.5
299.20047	397842.8
301.21606	1015045.7
301.25125	28567.2
303.20969	74477.7
305.19125	27253.3
305.22678	49343.7
307.20563	140204.8
309.18527	61334.3
309.22098	241342.7
311.19992	125876.8
311.23245	29696.0
313.21451	141398.2
319.2037	45994.6
321.22107	320157.7
323.19992	87620.6
323.2374	76593.6
325.21603	344784.5
327.19547	46392.6
327.23187	97927.2
329.21494	101150.0
331.22964	30215.9
335.20203	42139.9
337.21579	171089.0
337.25162	41010.9
339.19342	56323.5
339.23117	401115.6
341.2099	104242.6
343.22629	209595.3
347.23654	356487.6
349.2153	140896.8
353.21024	43711.9
355.22607	212162.7
355.26163	29178.9
357.24353	26180.3
365.24698	767282.2
367.2261	296755.8
369.24133	33525.3
371.22299	52455.8
373.23822	158665.5
375.23013	113517.2
383.25781	911698.1
385.23465	345839.8
385.2739	39376.4
393.24231	418306.0
401.26828	1451430.5
403.28381	60654.8
411.25238	642636.9
429.26318	851012.8
447.27368	1319516.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Q4
PEPMASS=447.305664
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 52.0265; sirius atomic difference: 4C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Q4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Q4
SCANS=2742
ADDUCT=[M+H]+
EXACTMASS=446.2983640625
FORMULA=N/A
SPLASH=splash10-006t-3961100000-dd2bb66aeac36c5dc267
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.5564	942.3
55.05503	2697.4
56.50718	1102.2
59.04988	2251.3
63.63329	998.8
67.055	5122.1
68.88319	998.2
69.03421	2255.0
69.07014	9925.7
70.06536	11170.0
71.04945	10702.4
72.05333	1217.3
72.08166	6344.5
79.05507	5855.5
81.07003	24830.6
83.04986	7451.1
83.08629	4945.1
83.29207	1110.1
84.0814	1955.8
85.0648	9307.7
86.06068	1182.8
86.09727	20596.7
91.0548	2063.7
93.06989	11010.1
95.04997	6645.0
95.08546	23322.7
96.08969	1457.0
97.06474	13295.3
97.10217	1703.4
99.08043	27098.7
101.06075	6051.3
104.05362	1833.6
105.07112	10146.6
107.04922	1237.0
107.08562	26027.9
109.06598	6885.5
109.10124	20767.9
111.08166	2721.9
113.05969	15423.1
113.09634	8895.7
114.06455	1329.8
115.07556	12486.1
116.07166	2871.4
117.07062	1465.2
119.08586	12517.8
120.08207	6003.0
120.09003	1448.1
121.0659	4547.1
121.10124	12954.6
123.08041	11990.9
123.11007	1364.7
123.11848	5629.5
124.07672	2265.0
125.09625	12204.4
126.02366	8053.1
127.0765	1499.3
127.11294	2464.6
129.05629	5370.1
131.08594	9160.0
132.10344	1552.4
133.1013	11671.9
135.08174	1862.4
135.11699	10912.8
137.06171	2556.3
137.08861	1338.3
137.09782	6684.7
139.0768	2659.2
139.11414	1144.4
141.09285	5961.6
143.08751	7699.5
143.10846	5404.8
145.10133	21757.3
146.1053	1497.1
147.04602	1415.3
147.08136	1959.2
147.11673	17687.5
148.12215	2284.5
149.09822	4952.6
149.13376	4405.0
151.07727	1203.8
151.11372	1875.8
153.09286	2328.1
155.08788	5579.6
155.1078	1777.2
157.1011	16087.6
159.08205	1877.0
159.11681	20572.9
160.1214	1701.0
161.09724	2027.7
161.13235	9189.4
163.11378	5195.8
163.1506	4799.3
165.09302	2139.3
165.12943	1874.4
167.10847	1801.1
169.08942	1745.6
169.10367	7159.3
171.11699	12629.3
172.12222	2162.6
173.09766	2619.7
173.13518	11759.4
175.11421	4389.3
175.15082	5286.4
177.09285	2065.6
177.12912	2540.4
177.16516	1856.5
180.10394	1685.8
181.10313	2342.4
183.11688	8896.2
185.09871	1736.4
185.133	10065.5
187.11342	2052.6
187.1505	6520.0
189.12918	2712.2
189.16718	1600.8
195.11969	4786.1
197.13565	10800.0
199.14882	9176.9
201.13046	5003.3
201.16666	2640.6
207.11972	1733.3
209.13557	6413.5
211.15144	8025.7
213.0881	1347.6
213.12952	1477.6
213.16719	6924.6
215.14568	2513.0
219.14148	1531.2
221.13469	2049.3
221.15736	1163.3
223.1514	5118.0
225.12996	1841.7
225.16678	2740.9
227.18166	2306.5
229.16028	2775.4
231.17781	2215.6
239.18193	4393.6
241.19704	2362.3
249.16695	4939.2
251.17882	14357.3
252.18562	2245.8
253.19446	28101.5
255.17937	2196.8
255.21396	5904.1
257.19391	1797.6
265.16022	1734.5
265.19641	1725.2
267.17801	7817.6
269.18939	24578.2
270.1962	2509.6
271.17703	4863.0
271.20514	79930.0
272.20844	10747.0
273.19135	1511.8
273.22144	2779.2
279.21487	5107.9
281.19781	2224.1
281.2305	6592.8
283.20947	4745.3
285.18387	8961.4
286.19217	1554.0
287.19955	18849.5
288.20731	1658.3
289.22018	6184.7
291.21368	2069.4
293.2265	1594.2
295.20969	4428.6
297.22058	21961.9
298.23019	5519.7
299.20529	2737.7
299.2355	21248.5
301.25516	1575.0
303.20306	1957.3
305.22742	5505.3
307.20792	1637.7
309.22647	4873.0
311.20306	1583.8
311.23926	1945.2
315.20233	1813.6
315.23688	6432.4
317.25259	2638.8
323.24088	2299.5
324.24289	1949.9
325.21939	2611.0
327.23785	6129.3
335.24069	2355.5
337.21732	1748.6
338.2269	1496.5
339.23712	2109.4
353.25067	2483.6
357.26218	1481.6
371.26355	1503.4
375.27243	7501.8
377.2886	2739.3
393.27756	9869.3
394.29007	5589.0
395.29578	8833.1
411.28961	23352.6
412.25031	1251.8
412.30017	7368.4
413.30856	10460.0
429.30182	17740.1
430.31152	8066.1
431.31857	12591.5
447.31842	11319.1
447.3689	2481.6
448.31262	3867.6
449.2247	1804.2
449.32843	14990.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Q5
PEPMASS=447.308861
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 52.0297; sirius atomic difference: 2C, 1H, 1F, 4N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Q5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Q5
SCANS=2743
ADDUCT=[M+H]+
EXACTMASS=446.301561090233
FORMULA=N/A
SPLASH=splash10-0201-2932200000-7cbf7baa1c50e77cf6bc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.72581	1169.2
54.86124	1075.6
55.05484	1906.4
57.03424	1433.5
57.07065	1316.6
58.06578	1433.6
65.14175	1196.0
67.05486	5896.2
69.03416	1344.2
69.07034	6337.9
70.06572	13569.3
71.04984	1444.2
71.06908	2102.6
71.08601	1394.6
71.20825	1308.9
72.08102	1137.0
79.05478	1473.6
81.07027	16042.4
83.04955	7767.8
83.08592	2897.1
85.02843	1436.9
85.0651	16697.4
86.09658	1676.2
91.05426	1458.3
93.07022	12503.0
93.24107	1554.8
95.04932	2242.5
95.08575	27546.6
97.06522	5153.1
97.10126	4762.2
99.08075	6548.2
101.05985	2847.2
105.03371	2658.5
105.07013	10538.4
107.08569	15301.5
109.06531	2568.2
109.10149	20242.0
111.0808	10047.0
113.05948	2440.6
113.09647	2776.9
115.03908	1710.6
115.07555	1893.9
117.0697	1435.1
119.08585	12700.6
121.10117	23414.3
123.08038	7092.0
123.11678	7531.4
125.05957	3155.5
125.09634	6059.9
126.02187	1881.2
127.07545	2629.5
129.05426	1398.2
129.09097	8356.4
131.08521	9191.3
133.10104	16609.1
135.08011	1768.8
135.11676	21568.3
136.06161	20401.7
137.04576	3127.5
137.09579	2783.5
137.1326	2909.4
139.07474	2577.8
139.11177	2617.8
140.14252	1369.2
141.0909	2262.2
143.07008	1782.3
143.08461	2897.7
145.04933	6873.3
145.10112	16592.4
147.11673	20212.1
149.02254	1606.3
149.09546	1974.1
149.13254	15107.9
151.07463	1558.6
151.11115	2561.8
153.09181	1560.6
155.07047	3206.1
155.0858	2601.4
157.08583	7950.9
157.10092	9575.7
159.1165	30426.1
161.13228	31515.3
163.1114	2749.7
163.14803	7344.7
165.09094	2538.4
165.1263	1673.0
169.09924	1961.0
171.11693	8678.2
173.08099	18802.6
173.09491	3622.6
173.11845	1784.6
173.13229	19179.1
175.11176	6796.0
175.14758	16663.0
177.1272	2117.5
177.1633	1493.0
179.10544	1863.6
179.14287	1466.5
183.11655	5960.8
185.13226	11205.8
187.14818	12558.8
189.16379	7432.9
191.14294	2093.8
191.18124	1426.8
193.12276	6196.1
195.11739	1942.5
195.13658	1773.6
197.13231	7071.6
199.14746	13570.8
201.12811	2395.6
201.16313	13250.2
203.14391	4374.7
203.17827	1683.7
205.15781	1433.4
209.13197	2081.5
211.14822	9478.8
213.1279	1975.8
213.16423	13170.6
215.14288	2072.7
215.17899	9066.4
217.15822	1618.7
217.19373	1478.9
219.13982	1255.6
219.17419	1631.7
223.1487	1577.9
225.16353	7482.7
227.14407	1970.8
227.17912	6543.3
229.15799	5266.2
231.17404	2680.8
233.15352	2969.0
237.16408	2786.9
239.17815	5850.9
241.15854	1648.1
241.19472	11172.8
243.1758	1519.2
245.1893	1503.7
251.17828	6058.0
253.19472	17079.9
254.20128	1786.9
255.21016	13236.2
265.19479	1750.0
267.17374	5253.5
267.20956	2714.3
269.18945	5076.8
271.2048	5814.9
277.21616	2313.6
279.20956	2254.5
281.22549	24538.0
283.1691	1661.2
285.18445	5995.4
287.1998	4980.0
289.21725	1839.6
291.1954	2680.1
295.24106	5240.4
297.22095	5189.2
297.25552	2317.6
299.23642	5623.1
301.17999	1833.9
303.19482	6067.4
305.22617	9640.3
313.21542	2145.4
315.23178	5349.4
319.23849	2037.8
321.25775	6166.5
323.23621	30243.9
335.22559	1744.9
337.25055	2218.8
341.24976	4234.8
349.28799	1833.0
353.24786	3107.3
358.27145	5946.4
365.28403	2083.1
367.29968	13113.2
375.26776	2404.4
376.28409	60880.9
381.27844	1713.2
383.29248	5940.9
387.25406	1780.6
393.27936	13486.4
399.28769	1898.2
411.23639	1818.7
411.28912	37649.8
412.28812	1781.8
429.02496	1442.2
429.25403	7369.8
429.30356	38207.0
430.29871	1519.8
446.36282	3016.2
447.27151	27254.7
447.32135	15866.3
448.25021	7210.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Q6
PEPMASS=447.311096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 52.0319; sirius atomic difference: -1C, 4H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Q6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Q6
SCANS=2744
ADDUCT=[M+H]+
EXACTMASS=446.3037961914061
FORMULA=N/A
SPLASH=splash10-00dr-4951000000-83682e85491c90e09864
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.14169	573.1
52.18916	741.3
52.89831	720.1
54.07506	662.0
55.05483	1710.7
56.05008	1198.2
57.03406	983.2
57.9737	767.7
59.04964	1060.7
61.30996	684.4
65.20013	644.6
67.0547	3331.5
69.03391	896.9
69.07032	7355.6
70.06549	15612.0
71.04947	5944.1
72.0812	5473.2
79.05452	3801.6
79.15026	759.8
81.02254	729.0
81.07016	11483.3
81.66918	773.7
83.0494	1799.9
83.08576	1598.4
83.71898	902.9
84.08101	1447.9
85.05941	712.0
85.06498	3534.1
86.09666	27963.1
89.21484	638.7
91.05444	1942.1
93.07008	5742.5
95.04931	1539.6
95.08572	9761.7
97.06505	9411.1
97.10128	1523.7
99.04422	757.3
99.08073	7616.1
101.06003	1545.1
102.05525	1334.5
104.05312	1005.7
105.07024	4819.3
107.04948	854.4
107.08586	12345.3
108.08899	1035.2
109.06527	3058.2
109.10151	10124.7
110.0717	1179.2
111.08092	3395.4
113.05992	5462.3
115.07573	6199.4
116.07091	831.4
117.0701	806.3
119.08605	5350.2
120.08123	15474.5
121.06523	3485.6
121.10158	7705.3
123.08073	6183.6
123.1174	1778.1
123.68621	737.8
124.07633	1126.7
125.06013	1018.1
125.0966	6985.6
126.02249	3635.1
126.09191	1279.4
127.07577	871.7
127.11211	3090.3
129.05534	2001.8
130.06578	1439.8
131.08611	5076.6
132.10246	1306.1
133.10179	8809.7
135.08099	1347.3
135.11723	5597.7
136.07637	1470.5
137.06052	1087.3
137.09668	3585.7
139.07616	1580.1
141.09166	3120.0
143.086	3669.3
143.10719	1706.4
143.1185	3756.3
145.10184	9658.0
147.08121	1032.3
147.11732	5572.5
149.09653	3978.2
149.13293	4158.4
150.32562	759.2
151.11197	1667.6
153.09146	1317.5
155.08607	1691.3
155.10713	1336.9
157.08618	793.2
157.10133	6606.1
158.10492	1439.7
159.092	3469.2
159.1171	10507.6
161.09653	1927.4
161.13301	3396.8
163.11209	3079.6
163.14822	1026.1
165.09143	1640.4
165.12796	1166.0
166.08665	4571.0
167.07062	972.2
168.10229	1237.2
169.10162	4122.5
170.06042	1135.4
171.11716	5396.8
173.09677	1569.3
173.13307	5907.9
175.11218	1031.7
175.14909	1300.3
176.13496	866.8
177.12773	1575.3
179.10699	1170.4
180.10249	8972.9
183.11757	4665.0
185.13329	4619.8
187.11139	928.2
187.14862	3179.9
188.07079	1013.0
189.09184	759.3
189.12778	1463.7
191.14395	1064.0
193.12292	902.9
195.11784	1287.9
197.1335	4474.8
199.14905	3333.9
201.16478	1657.3
203.14304	1155.9
206.08173	950.6
207.13911	1305.7
209.13327	5661.1
211.14857	6285.7
213.16455	1685.3
215.14345	3169.0
215.17949	1141.4
218.39684	853.4
221.15395	959.9
223.14882	3635.8
227.14365	1702.3
229.15982	886.7
235.1479	1667.4
237.16431	1642.6
239.17986	1358.9
243.17154	3887.9
249.16393	1134.5
251.17917	5794.4
253.19531	11718.3
255.21124	1940.0
261.22107	1225.0
267.17453	3269.4
269.19031	9780.0
270.19443	1467.5
271.20615	34379.3
272.20914	6245.7
277.19537	1455.5
279.08023	1668.0
279.17126	4390.7
279.21149	2930.5
280.21545	952.8
281.19016	1579.7
281.22754	1326.7
285.18533	4289.4
287.20099	10413.7
288.20435	1042.2
289.19626	1479.9
289.2168	1407.9
297.22192	10463.9
298.22662	1653.4
299.19995	856.0
299.23752	4045.3
303.19598	1133.4
305.22699	1063.2
306.09741	1457.2
307.20535	1267.5
314.22012	1001.3
315.23279	4647.8
319.20718	1161.6
321.22162	1061.7
323.23801	1422.4
324.1077	1285.5
325.21594	3644.0
335.23773	1071.5
343.22711	1877.4
353.24774	1606.5
355.22467	815.2
371.25772	1244.9
375.26898	3241.7
393.27884	6017.4
394.28241	1788.7
395.29514	3171.6
411.29047	9368.8
412.29315	1718.9
429.30075	6480.2
430.19254	1211.8
430.30365	1174.7
431.31671	3508.4
447.2182	970.7
447.31097	3968.5
448.31314	1048.6
449.32645	1398.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Q7
PEPMASS=447.32578
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 52.0466; sirius atomic difference: 8C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Q7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Q7
SCANS=2745
ADDUCT=[M+H]+
EXACTMASS=446.318479911108
FORMULA=N/A
SPLASH=splash10-0002-0931200000-d1ccbf36d64d051adf3e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.07	11113.8
107.08562	14296.0
108.08923	1365.2
109.10126	10169.0
111.08022	2022.6
117.07014	3298.0
119.08567	13700.9
121.06517	1800.3
121.10126	17259.9
121.52715	1202.2
123.1171	5313.7
129.07007	2616.1
131.08572	10127.1
133.10127	18076.0
134.10472	1725.2
135.0807	2141.2
135.11694	14117.8
136.07571	3228.2
136.1207	1951.5
139.07558	9610.9
143.08571	7912.1
145.1013	22701.8
146.10481	2194.4
147.11702	16331.0
149.13246	6907.0
151.07545	2747.1
153.09119	3735.9
155.08577	3750.3
157.10153	5235.3
159.117	15121.0
160.12032	3216.1
161.13281	8036.7
162.13614	1881.5
163.07545	2518.2
163.14796	2140.3
165.05447	2604.5
165.09122	5806.2
169.1015	4327.9
171.1169	14158.4
172.12018	3002.6
173.13266	10649.2
174.13683	1525.4
175.14842	4507.6
177.09113	1914.8
179.10689	3537.7
181.10172	2622.0
182.08128	7498.6
183.11691	8512.9
184.12033	2163.9
185.13254	18612.9
187.14803	9135.7
189.09126	1814.5
189.16405	4747.9
191.1064	1563.8
193.12262	1964.8
195.11714	3969.8
197.13231	13986.6
199.14819	9102.8
200.15211	3374.4
201.16394	3932.4
203.17978	2110.9
209.1329	6032.6
210.13588	1556.7
211.14822	8217.4
213.16405	6040.2
215.1804	1613.3
217.12323	2493.2
219.13794	1833.9
221.13318	1927.5
223.14909	3405.9
225.16415	7803.1
226.16765	1746.0
227.17957	3821.5
235.14894	2267.9
237.16435	7042.1
239.17975	8846.0
241.19556	3197.5
247.4679	1486.6
249.16452	2227.6
251.17981	4191.8
253.19606	3967.2
254.19885	2188.9
255.21136	4257.3
261.60681	1576.2
263.17975	2199.4
265.19583	4395.2
266.19876	1794.1
267.21085	5014.0
271.17017	2058.7
277.19638	3887.0
278.19977	1641.3
279.21103	7734.0
281.22623	7215.4
285.18628	2093.0
291.21158	3356.2
293.2269	4666.4
295.24243	8045.9
297.18579	2776.8
299.20117	2057.6
305.22659	4121.2
309.25867	3289.1
311.20123	4201.8
313.21695	1896.6
319.24347	3131.5
323.2366	1805.6
325.2171	3075.0
333.2579	7648.0
337.2168	3655.6
339.2323	3385.3
344.47873	1524.6
351.23264	2344.5
353.2467	2346.6
365.24869	3720.7
387.30487	5216.6
401.32016	1571.1
403.33755	2409.3
406.64545	1533.7
429.31635	4196.9
446.31427	11013.0
447.32623	80781.0
447.37332	1997.7
448.32904	19247.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Q8
PEPMASS=447.347008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 52.0678; sirius atomic difference: 5C, 8H, -1O; buddy atomic difference: 5C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Q8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Q8
SCANS=2746
ADDUCT=[M+H]+
EXACTMASS=446.339707751465
FORMULA=N/A
SPLASH=splash10-0002-2697700000-102f79032a70fb78a465
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
37.17432	40.1
41.03795	117.8
43.01814	325.6
43.0551	694.2
43.08177	13.3
53.32524	35.1
55.05473	315.4
55.58047	14.2
57.03386	520.2
57.07029	931.8
58.07349	217.2
58.10563	10.2
62.05905	59.3
67.05379	308.2
67.23344	19.0
69.03373	158.0
69.06926	1949.3
69.50287	51.9
70.07261	122.6
71.04894	491.4
71.08527	476.2
71.11453	12.0
71.13067	5.6
73.06457	99.2
73.08327	7.3
79.05525	193.2
81.07047	1627.9
81.83075	28.0
82.07311	16.3
83.04798	308.4
83.08532	891.1
83.12327	7.1
83.3604	17.2
83.53386	16.7
83.9716	30.9
85.02773	224.2
85.064	706.2
85.10059	614.1
85.12546	23.0
85.52056	25.1
86.09718	31.0
91.05515	133.0
93.06958	372.8
94.07713	66.2
95.08613	1226.9
95.98896	30.3
97.06516	612.3
97.10128	1472.6
97.39371	16.1
97.56148	45.9
99.04216	199.9
99.07951	270.1
99.57895	26.9
101.05959	236.0
105.07046	386.4
105.85831	14.7
107.08587	1128.1
107.6721	29.6
108.08576	105.9
109.06287	434.4
109.0839	119.6
109.10068	1464.4
109.14998	19.2
110.16233	32.1
111.07875	62.9
111.11585	530.6
111.32249	14.2
111.57573	17.1
112.08369	60.3
113.05412	7.0
113.09456	334.1
114.09776	36.7
115.05184	146.1
115.07501	126.7
115.11213	89.4
117.06875	390.9
119.08515	1025.6
119.41531	49.2
121.07212	210.6
121.09901	489.5
121.37266	27.7
121.43677	10.1
121.70189	9.0
122.10372	165.4
123.08074	522.4
123.11458	673.3
124.08453	87.4
125.09566	351.4
125.12993	158.6
127.07292	501.2
127.11095	560.7
127.1681	11.0
129.0688	355.8
129.08531	161.0
131.0851	176.9
133.06551	132.1
133.10085	513.3
133.29141	24.1
133.58931	14.0
134.06425	16.2
134.10603	56.9
135.07874	116.2
135.1165	519.2
136.07581	21.4
137.09563	241.0
137.13332	631.2
139.07253	479.6
139.10782	136.7
141.08755	120.1
141.12775	321.4
141.77963	14.6
142.09151	237.5
143.08379	188.2
143.10489	143.0
143.45068	39.0
143.5612	71.5
145.10112	742.1
147.0397	83.7
147.08182	434.5
147.11447	940.3
147.17274	8.0
148.06949	76.5
148.0847	59.0
148.12178	187.2
149.02205	137.9
149.05861	35.9
149.09439	359.0
149.13202	931.7
149.26712	20.5
150.13663	164.6
151.07564	229.3
151.11252	447.9
151.14545	183.3
152.14961	54.9
153.08775	252.5
153.12643	203.3
154.09064	9.1
155.08371	286.2
155.1033	299.1
155.16029	6.2
157.09833	217.2
158.10603	143.1
159.078	31.1
159.11459	756.6
159.40495	16.0
159.78062	16.6
160.12363	46.0
161.09544	364.2
161.13106	1353.2
163.02008	92.9
163.11748	131.8
163.14832	1614.4
163.1978	19.2
163.76219	20.5
165.09132	668.8
165.13428	26.6
165.1618	214.0
165.41127	16.0
166.55444	17.2
167.10243	32.1
167.14389	80.1
169.1008	400.0
169.1546	64.5
170.10287	355.0
171.08319	180.0
171.11591	315.2
173.09409	120.3
173.13023	377.4
173.1622	18.0
173.73012	12.1
174.0977	122.8
175.07556	21.1
175.112	288.0
175.14842	965.7
175.19998	9.0
175.58894	55.4
175.60713	32.7
176.52019	17.4
177.08719	141.5
177.16393	523.4
177.44881	12.1
177.59244	24.6
178.16826	140.9
178.97981	85.2
179.01802	11.1
179.10582	433.8
179.14445	163.7
179.17767	47.5
181.12025	279.0
183.11646	597.5
183.17522	89.5
183.54567	51.9
185.09183	230.8
185.13193	234.4
187.07376	167.0
187.10652	150.3
187.14856	626.2
187.5769	22.7
188.14992	133.2
189.09583	79.6
189.12794	577.1
189.16136	526.3
189.21887	8.1
190.17151	54.2
191.09969	70.3
191.14091	352.6
191.17728	263.3
191.22044	10.8
193.12161	545.4
193.15685	389.6
193.19499	111.5
193.22299	10.4
195.06691	54.5
195.11597	266.4
195.13957	335.1
196.84338	50.5
197.09679	92.0
197.1321	230.5
197.38312	36.1
198.1356	369.5
199.11307	21.1
199.14775	632.9
201.12782	156.1
201.16292	212.1
202.12573	143.3
202.16046	10.8
203.1073	330.5
203.14001	601.2
203.17743	338.3
204.14006	156.2
204.17982	169.0
204.21928	12.2
204.30878	50.0
205.11864	410.1
205.15794	808.3
205.19594	495.0
205.25427	12.1
207.11359	289.3
207.13612	367.1
207.17467	753.6
207.252	14.4
207.457	24.1
209.12224	145.2
209.15233	703.9
209.21085	15.2
209.47113	15.5
210.03477	17.1
211.14462	482.7
211.19641	9.6
212.14748	219.0
212.19766	14.0
213.15982	320.5
214.12675	60.0
215.10425	347.5
215.14275	232.9
215.17987	302.8
217.12117	307.1
217.15883	1482.1
217.19571	445.4
217.56866	28.6
217.68826	47.0
218.12303	58.2
218.15904	30.4
218.60587	24.6
219.13474	152.4
219.17348	240.7
219.21036	643.0
220.68468	22.2
221.13083	445.3
221.14969	312.0
221.22227	8.0
221.96254	19.0
222.01436	22.2
223.16911	1318.0
223.23344	13.2
223.88901	9.3
224.17079	176.8
224.54007	22.0
225.1243	132.4
225.15784	248.6
225.21379	12.1
226.12527	108.9
226.16342	80.0
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227.17877	400.8
229.1252	119.2
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229.19409	415.4
229.68669	35.7
229.80026	41.3
229.91277	34.0
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230.32953	21.3
231.10657	126.2
231.13663	228.4
231.17415	956.8
231.20941	957.3
231.33408	38.0
231.57664	14.1
231.76224	13.6
232.14204	131.2
233.14883	326.9
233.19037	215.3
233.6665	12.1
235.14386	138.4
235.16879	1197.7
235.24307	169.1
235.28099	8.0
236.17162	40.4
236.93747	122.5
237.18311	902.3
237.23059	18.6
237.42194	25.6
238.19238	32.5
239.14301	419.0
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241.12569	194.2
241.19424	548.8
241.26244	7.5
242.19695	216.6
243.13809	427.5
243.16864	574.8
243.20837	80.0
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243.75082	72.0
244.13683	61.9
244.17726	133.0
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244.88289	53.6
245.14975	289.5
245.18858	1123.9
245.22089	434.0
246.1983	60.6
247.13402	83.0
247.16899	135.2
247.20505	53.0
247.23936	198.5
247.50052	27.0
248.13554	12.0
248.17108	112.1
248.23964	32.0
248.5795	23.4
248.9864	155.8
249.18462	1988.0
249.5564	5.1
249.68823	8.0
251.1313	79.2
251.17836	149.1
251.19737	393.4
251.28372	46.8
251.49385	30.4
251.69823	49.9
251.83038	12.1
252.14713	69.8
252.1946	196.3
253.13972	350.1
253.15776	291.3
253.19377	761.7
253.84933	30.7
254.19786	34.2
254.38747	89.9
255.13127	24.7
255.20763	127.4
256.18109	28.1
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257.15216	637.8
257.18719	501.0
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257.28995	35.5
258.06027	19.1
258.2226	113.0
259.16721	72.1
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259.2435	211.1
259.88281	10.4
260.18188	9.1
260.24426	285.2
261.15018	85.8
261.18634	578.0
261.25766	70.2
263.17966	147.0
263.20099	1346.7
263.46234	20.1
263.77802	59.2
263.96927	12.0
264.20227	222.2
264.28998	6.6
265.21735	213.3
265.31796	82.1
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266.04105	30.9
266.22122	28.4
266.26074	35.5
266.75772	57.2
267.17233	232.1
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267.27768	21.1
267.39996	17.1
268.17532	88.7
269.19543	137.8
269.22009	55.2
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270.18796	18.2
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271.32101	8.3
273.18082	81.0
273.22269	402.8
273.25647	256.9
275.16086	23.4
275.20099	296.1
275.66583	8.5
276.07733	214.8
276.13101	6.0
277.2142	947.8
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279.20349	92.2
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280.19437	97.9
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283.88345	29.4
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447.71182	9.0
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448.08826	20.2
448.15198	49.4
448.26401	117.1
448.29099	64.5
448.34854	2022.9
448.46869	57.4
448.53052	69.1
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448.89005	19.0
448.98386	44.9
449.08942	34.7
449.68478	19.3
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465.13309	32.3
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602.40277	41.6
616.75793	23.1
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689.51514	18.1
708.17212	30.7
744.06073	6.2
751.23669	30.0
877.63092	75.3
896.61285	48.1
1008.75555	34.2
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1082.40454	11.1
1140.91797	8.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Q9
PEPMASS=448.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 52.9708); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Q9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Q9
SCANS=2747
ADDUCT=[M+H]+
EXACTMASS=447.2427
FORMULA=N/A
SPLASH=splash10-00dr-8920000000-fad2cdad6bea0db3cbfd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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187.08681	7297.5
187.14627	1305.6
188.07135	12926.9
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201.12428	2088.3
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215.14038	2323.4
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281.22684	18595.2
284.13998	5379.3
300.12497	1595.1
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323.23749	17731.6
335.13953	2211.9
448.25327	13207.0
449.17941	2260.7
449.26892	2821.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QA
PEPMASS=448.251037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 52.9718); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QA
SCANS=2748
ADDUCT=[M+H]+
EXACTMASS=447.243736761467
FORMULA=N/A
SPLASH=splash10-05c2-1952000000-bfaba862bef3f4f627c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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91.05432	10484.4
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93.07017	26805.9
95.08575	27240.7
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103.039	2476.1
105.07005	43200.7
105.07658	2247.6
106.36568	1584.0
107.08566	38897.5
108.01184	3169.6
109.10149	18652.5
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111.08062	3631.7
116.45164	1642.5
117.06998	8543.5
119.08549	33261.3
121.10117	52035.2
123.08069	3375.7
123.11693	10043.1
125.09583	1962.5
126.02188	209063.7
129.07013	2091.0
131.0854	34736.7
133.10098	53668.9
135.11656	21663.9
137.09583	2661.1
137.1321	1798.5
143.08524	17452.1
145.10092	54265.2
147.11662	57174.6
149.09584	13654.6
149.13208	14187.7
150.02162	1843.5
151.11163	3266.0
155.08481	12118.2
157.1011	32969.3
159.11656	142728.9
160.11929	1559.5
161.09596	12049.8
161.13214	148144.4
163.11143	22148.0
163.14735	13050.3
169.10107	6175.6
171.11638	33922.5
171.1301	1740.2
173.097	1749.6
173.13219	60249.3
175.11151	18711.2
175.14787	48834.3
177.12735	10641.1
178.05429	1677.6
181.10104	2990.7
183.11664	12470.5
185.13216	73407.9
187.11171	2297.9
187.14764	21513.4
189.12689	2281.2
189.16345	5797.7
194.048	2471.1
195.11649	15511.9
197.13216	25804.4
199.11096	2521.5
199.11801	2532.4
199.14784	182293.1
200.15204	1861.3
201.1274	8179.0
201.16353	26206.8
203.1431	2520.2
205.15906	2103.5
207.06497	8053.4
207.1167	2467.0
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211.14789	19495.2
213.1274	39274.1
213.16295	51338.3
215.14261	13601.2
215.17842	14977.9
217.13177	1615.8
221.13113	5380.2
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225.16325	18438.5
227.14308	16160.8
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241.15799	14329.6
241.19527	5396.4
243.17355	20803.4
248.09447	16079.3
249.16273	15593.3
251.17897	8352.8
253.15804	3259.3
253.19336	11318.4
254.20245	8812.0
255.17372	8242.9
255.21181	3448.4
257.19	5934.5
260.09393	2053.0
262.11023	7450.3
263.17896	15715.8
265.19528	5881.0
267.17337	11924.3
269.19098	3029.6
274.11008	28194.8
276.12631	3161.7
277.19489	2294.6
279.21039	74937.6
281.19196	11685.2
281.22574	252673.2
282.23035	2567.9
283.20511	3347.4
286.11041	19738.0
288.12601	27255.9
295.20975	3137.6
295.24094	23989.2
300.12601	25785.7
301.21503	3466.4
302.1413	5646.9
305.22565	102114.4
323.17993	2449.7
323.20422	3276.2
323.23621	228014.9
324.24057	3493.9
326.14374	1722.7
335.19916	2119.7
340.15741	2618.2
347.22272	5580.2
351.17004	1884.8
352.15717	2334.7
353.2103	2544.9
354.17416	1652.3
368.18903	13218.3
382.20657	2703.7
407.24359	9776.3
430.2395	6931.8
448.2514	127186.5
449.26282	2578.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QB
PEPMASS=448.251944
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 52.9727; buddy atomic difference: -6C, -5H, 7N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QB
SCANS=2749
ADDUCT=[M+H]+
EXACTMASS=447.244643858116
FORMULA=N/A
SPLASH=splash10-05ea-0934200000-d00e728d0f7094637d00
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
112.53342	1379.0
119.08598	1296.5
126.02185	6683.2
131.64984	1202.3
136.9016	1403.6
146.25497	1173.7
159.11763	4744.5
161.13243	1635.4
162.41556	1216.2
185.13272	2042.4
222.71629	1451.6
277.22678	1629.9
281.22647	4722.7
305.22531	2336.7
323.23633	5835.2
358.20068	1386.3
371.01785	1210.7
427.94116	1377.5
448.25208	5536.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QC
PEPMASS=448.312244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 53.033; sirius atomic difference: 3C, 3H, 1N; buddy atomic difference: -3C, 3H, 5N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QC
SCANS=2750
ADDUCT=[M+H]+
EXACTMASS=447.30494379
FORMULA=N/A
SPLASH=splash10-0a4j-0957500000-67ffa06c41ae869a786f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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76.04076	169.0
77.03709	85.0
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105.07007	716.0
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107.08672	840.0
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111.04427	91.0
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123.04394	76.0
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166.0956	101.0
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187.15102	854.0
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194.12894	152.0
195.10828	112.0
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199.15155	1745.0
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201.09885	88.0
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451.24094	821.0
451.27237	1247.0
451.34467	926.0
452.27798	240.0
452.34097	96.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QD
PEPMASS=448.312238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 53.033; sirius atomic difference: 3C, 3H, 1N; buddy atomic difference: -3C, 3H, 5N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QD
SCANS=2751
ADDUCT=[M+H]+
EXACTMASS=447.30493786
FORMULA=N/A
SPLASH=splash10-0002-0954600000-60e4d3b2373ee8bb1583
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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72.08173	78.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QE
PEPMASS=449.32457
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 54.0454; sirius atomic difference: 4C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QE
SCANS=2752
ADDUCT=[M+H]+
EXACTMASS=448.31726988
FORMULA=N/A
SPLASH=splash10-0ugr-1798800000-bd79e6f8046d6de695d6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1943.01038	20.0
1943.86926	20.0
1972.86865	20.0
1983.00183	20.0
1984.10864	20.0
2000.48169	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QF
PEPMASS=449.325947
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 54.0467; sirius atomic difference: 4C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QF
SCANS=2753
ADDUCT=[M+H]+
EXACTMASS=448.318647460762
FORMULA=N/A
SPLASH=splash10-0f6t-2942200000-7611d3d4ad6f9d3b855c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01848	1445.4
55.05271	1363.7
55.05509	7094.5
57.03408	1811.0
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71.04988	7204.4
71.0861	1855.8
71.97182	1166.0
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73.0657	1616.9
73.40369	1283.6
75.02712	8849.7
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81.06553	3547.2
81.07001	72188.9
82.07391	2990.4
83.04996	7367.8
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84.04504	1391.5
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91.05511	7105.8
92.65895	1306.0
93.06985	28114.4
94.07394	2019.0
95.05002	8404.0
95.08553	60404.6
96.08944	1963.1
97.06487	14723.6
97.1011	14242.0
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100.07707	1686.0
101.06075	5905.9
102.05643	1293.6
105.06995	26977.0
107.0498	5506.1
107.08553	56288.9
108.09004	3048.9
109.06467	10460.4
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110.07216	1871.8
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111.11798	2096.8
113.05968	11556.8
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115.07557	9856.3
116.06386	1423.5
116.07144	3251.0
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119.08572	31998.5
120.0817	3305.8
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136.06299	1920.0
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137.09795	8146.3
137.13405	2680.6
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143.0874	12821.0
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145.06619	1401.2
145.09085	3210.7
145.10132	34536.0
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146.10625	1951.7
147.08159	1832.5
147.117	43815.9
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148.12198	7131.4
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149.0963	11752.7
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160.12257	6856.1
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165.07863	2821.6
165.09094	43345.4
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166.0874	3785.2
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174.13814	4986.3
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180.10426	6205.5
181.10345	2858.9
181.12379	3114.8
183.11987	11421.9
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187.11414	5854.7
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209.13379	10644.1
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214.17001	1965.9
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225.16333	12485.2
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228.03087	1823.5
228.15111	1858.2
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229.13736	2704.6
229.15804	11054.7
229.19704	2914.9
231.17778	8075.3
237.16695	6170.8
239.14568	1971.2
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241.16212	5325.2
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274.11447	3002.8
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283.17432	6696.6
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283.24088	51980.6
284.24936	6054.5
285.15408	3301.4
285.18781	6784.1
286.108	27376.5
287.14267	2801.0
287.20068	14971.8
288.20871	6658.7
289.2157	22581.1
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299.24115	10796.8
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377.2879	7342.2
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379.30573	8843.6
383.30057	1948.8
387.19754	8706.0
388.20038	2846.2
389.17648	5089.1
395.29407	38277.2
396.29565	14718.3
397.30975	19478.3
403.19135	5502.5
412.30191	6150.2
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414.31592	10691.7
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430.31088	8114.4
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432.19168	9688.6
432.2471	2834.5
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433.33078	13194.2
447.34708	19508.7
448.35797	7024.0
449.19138	54667.6
449.27197	2628.1
449.32471	23724.0
450.20108	75241.8
450.27603	54728.4
450.33041	12167.8
451.19888	17623.2
451.27917	16119.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QG
PEPMASS=449.326003
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 54.0468; sirius atomic difference: 4C, 6H; buddy atomic difference: 4C, 6H); spectral match to CCMSLIB00005464659, "(6R)-2-methyl-6-((2R,3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QG
SCANS=2754
ADDUCT=[M+H]+
EXACTMASS=448.31870314695
FORMULA=N/A
SPLASH=splash10-0002-2953200000-421b6950c9d22abef1ce
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.34229	961.4
54.00037	960.4
55.01833	1121.2
55.05473	8771.6
57.03417	1656.1
57.07042	2950.7
67.05461	22849.1
69.03378	1818.8
69.07021	20390.8
69.43784	1085.5
70.06537	6233.6
71.04935	6341.1
72.08105	7996.6
73.39745	1188.2
74.06035	1195.6
75.04426	1792.6
78.54974	1123.6
79.05445	9395.1
81.07004	63124.0
83.04924	6615.0
83.08572	15947.2
84.08073	1933.4
85.06495	12166.9
85.10128	1199.8
86.09645	5595.9
89.05975	6850.2
91.05437	6936.2
93.07001	22184.0
95.04905	7338.3
95.08556	43410.0
97.06487	11498.4
97.1012	6429.7
99.04398	1270.6
99.08052	13383.1
101.05973	8540.4
105.06992	20251.7
105.65973	1208.1
106.0734	1405.2
107.04901	1538.1
107.08549	34120.0
108.08104	1268.7
108.08856	1617.7
109.06477	8639.4
109.10121	95278.2
110.10466	7510.2
111.08028	6152.2
111.11689	2583.9
113.0963	2470.2
115.07525	9071.1
116.07084	2142.8
116.07827	1454.3
117.06961	2852.1
119.08554	25711.7
120.08058	2203.9
120.08885	2531.0
121.06489	5742.1
121.1012	25895.3
122.10432	2270.3
123.08048	12008.8
123.11691	13645.8
124.07563	2938.5
124.08369	1545.6
125.09603	13038.4
126.09149	13267.4
126.09908	1588.0
127.07558	1719.6
127.11141	14672.6
128.11378	1305.2
129.06984	2578.4
129.09123	1751.3
131.08551	16040.6
132.0108	1382.6
133.06445	1602.4
133.08586	2362.4
133.10112	23313.3
134.10469	2802.7
135.08055	6132.1
135.11671	17080.2
137.05968	2705.1
137.09575	9221.0
137.13319	1527.5
139.07474	1650.3
140.06824	6455.7
141.09105	17178.2
143.08563	16918.0
143.1064	7193.4
144.08882	1376.1
145.10115	46536.4
146.10391	3143.4
146.16479	6007.7
147.04402	3081.3
147.08051	3186.2
147.11682	19074.0
148.12036	1580.2
149.09595	5510.5
149.13235	12164.5
151.11142	2601.4
154.09744	1789.4
154.12276	8135.4
155.08548	13296.8
155.106	1404.8
157.10129	33367.4
158.10466	2928.8
159.08092	1744.7
159.11676	37752.5
160.12073	5711.1
161.09642	2857.2
161.1326	18102.3
163.07646	1387.2
163.11192	8470.2
163.14799	2362.7
163.59122	1290.4
164.07043	11985.9
165.09021	1884.2
165.12767	4684.5
166.08684	3172.2
167.03378	5259.0
167.08525	1528.0
167.14211	1693.2
169.10104	23299.9
171.11662	25866.6
172.12048	1779.4
173.09616	5135.6
173.13222	15778.7
175.11151	7517.1
175.14851	6910.2
177.12714	1615.0
177.16365	1947.5
179.14311	2456.2
180.10216	19480.3
181.08528	2099.0
181.1017	7157.1
181.12122	3112.6
182.08107	18036.9
183.11716	21992.7
185.09605	2283.8
185.13245	17753.2
187.11218	3027.4
187.14793	7752.6
188.1503	1486.6
189.12793	2247.5
189.16385	5502.4
193.10101	1965.9
195.11678	21565.9
196.11998	2678.7
197.13257	21921.6
198.13704	2002.8
199.13248	2718.8
199.14825	15687.3
200.15207	2793.9
201.12759	3246.0
201.16266	4814.7
202.08427	2424.4
203.1432	2637.9
206.08318	1889.1
207.11655	5907.7
207.13609	1364.7
207.17485	1659.6
209.13251	28482.2
210.13716	2420.1
211.1489	20062.8
212.1183	1248.1
212.15186	2632.2
213.12729	7915.2
213.16402	15797.8
215.14305	3216.7
215.17957	1765.8
217.15959	2484.5
219.1386	1548.4
221.13275	10467.2
222.13812	1935.8
223.14825	36707.6
224.15179	8804.0
225.12723	1824.1
225.16383	12630.1
226.16757	1527.2
227.14224	6630.2
227.17923	6893.7
229.15822	5889.1
231.17424	5478.0
233.13274	1613.4
235.14806	6748.1
236.15364	1449.5
237.16415	9152.0
238.16727	2748.5
239.17966	8838.5
241.15788	6953.6
241.19431	3008.7
242.16151	1369.1
243.1729	2678.7
245.15356	5120.0
247.14777	3275.5
249.16371	20469.8
250.16924	11028.1
251.17934	49390.7
252.183	10838.7
253.19472	13545.6
254.06563	3044.4
254.19945	1807.5
255.17433	2663.8
263.17914	8596.9
264.18375	1694.2
265.15866	2254.4
265.19443	9297.2
267.17447	13709.7
267.2117	2952.5
268.17783	7302.4
269.18945	33854.1
270.19244	7148.7
271.17258	1820.0
271.20551	7926.7
273.18506	1859.0
275.17493	1797.2
277.19443	8052.9
278.20105	3180.5
279.20978	13274.9
280.21497	2556.7
281.1908	5558.8
281.22586	9722.8
282.22812	1841.8
283.20599	4650.2
285.18439	5683.7
285.22006	2120.5
287.05829	2176.2
287.09073	22992.5
287.20129	14042.4
288.09308	2077.8
291.21021	2900.7
295.12476	1853.3
295.20541	11755.0
296.20911	3019.4
297.22006	11972.8
298.22421	2657.7
299.23639	6674.6
303.20325	1555.0
305.22421	6637.1
307.12848	2944.7
308.11282	9241.9
309.22229	2822.3
311.23553	2788.3
312.23837	2041.4
313.21552	7365.7
315.19888	2011.8
315.23215	8165.4
317.22192	1819.3
319.2421	1937.8
321.22058	5189.4
321.25702	2792.1
323.23563	8239.6
324.10849	2010.8
325.13916	12401.4
325.25278	1842.1
335.23615	5304.9
337.25266	1935.8
339.23212	3121.3
339.26947	2003.7
342.24707	1739.2
359.27295	15949.5
360.27713	6636.5
361.13998	1589.8
367.29999	1980.4
377.2373	2757.8
377.28424	84366.4
378.28787	33337.8
394.28033	2137.1
395.29486	123788.1
396.29825	45808.9
412.29346	5767.9
413.30566	118214.7
414.3085	42005.1
430.30737	4341.7
431.31567	47165.5
432.31989	15772.0
447.34799	14396.4
448.16785	2221.9
448.35574	2491.9
449.21213	6593.7
449.32275	8167.3
450.24249	6155.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QH
PEPMASS=449.326324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 54.0471; sirius atomic difference: 4C, 6H); spectral match to CCMSLIB00005464659, "(6R)-2-methyl-6-((2R,3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QH
SCANS=2755
ADDUCT=[M+H]+
EXACTMASS=448.31902446289104
FORMULA=N/A
SPLASH=splash10-0aba-2952100000-2d64fc35570246e0cf45
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.0055	809.5
51.47646	747.7
52.8734	659.5
55.05479	5968.3
57.03409	928.7
57.07043	1510.8
60.04488	1125.2
62.06046	733.8
62.53758	763.2
63.07428	732.1
66.21047	892.2
67.05469	7534.7
69.03394	3611.1
69.07027	10741.6
71.04957	5116.2
75.02673	1076.0
75.2955	719.5
76.03973	4178.4
79.05457	5572.4
80.64068	812.2
81.07018	28886.0
82.07365	1053.7
83.0494	3585.2
83.08579	9100.3
85.02884	1102.6
85.06511	8570.9
86.09665	1982.6
86.35075	757.5
91.05441	5140.7
93.07011	14624.5
95.04932	1770.2
95.08571	26258.6
97.06514	8780.3
97.10154	7411.0
99.04431	805.6
99.08071	22894.0
100.0759	6104.7
101.06013	3248.6
105.07021	12485.2
107.08585	24317.8
108.08911	1151.1
109.06513	4018.2
109.10152	24872.9
110.07206	925.5
110.105	1248.1
111.08076	3486.4
111.11715	903.1
111.12421	879.2
113.06008	4941.8
113.09656	1820.9
115.07587	6608.5
117.0703	5263.5
119.08591	12985.7
121.04038	940.8
121.06534	1142.6
121.10159	15750.3
122.10515	1062.4
123.08086	27606.8
123.11728	8442.4
124.07616	1331.5
124.08434	1816.2
125.06023	1275.5
125.09655	11932.0
126.02237	7317.9
126.09171	1096.2
127.11235	3585.0
127.43933	895.8
129.05476	1038.0
129.07027	4539.9
129.0918	1030.7
131.07106	1163.0
131.08623	9616.7
132.08952	1137.7
133.10176	18817.5
134.10515	1571.5
135.08107	6948.8
135.11743	14804.8
136.06253	898.0
137.0968	4334.6
137.1331	1604.5
139.0759	1162.6
139.11244	3465.8
140.10779	972.4
141.07094	844.0
141.09171	4765.2
143.08614	10252.0
143.10736	3741.1
145.10173	19375.0
146.10504	1936.3
147.08112	1509.0
147.11739	19397.1
148.00438	16061.7
148.12065	1137.1
149.09651	5172.7
149.13292	9914.6
151.11205	5140.6
153.09145	1191.5
155.0858	6382.6
157.10146	13745.1
159.08069	1131.0
159.11716	30525.2
160.12048	1599.0
161.09669	3506.0
161.13274	19650.9
162.13625	1178.3
163.11206	6366.4
163.14832	4366.3
165.09131	4240.0
165.12785	4005.7
167.10696	922.6
169.10144	8534.7
170.10445	1045.0
171.11728	12100.5
173.09665	1994.8
173.13304	15916.4
174.13599	1396.7
175.11215	7690.6
175.14874	11160.0
176.15192	1102.5
177.12804	6567.3
177.16412	1174.2
179.10744	1123.2
179.14421	1382.3
180.10278	7045.4
180.10966	958.2
181.10172	1428.8
183.11769	6801.9
185.13351	9881.1
187.11243	1062.0
187.14906	7171.0
189.12816	5611.3
189.1649	1657.8
191.10754	1165.2
191.14388	4527.4
193.12317	1969.4
194.15472	1149.8
195.11801	4058.7
197.08183	2051.4
197.13318	8567.4
198.1368	1219.2
199.14897	16911.7
201.129	1329.7
201.16472	12923.7
202.16763	1254.2
203.14351	1374.3
205.16026	1105.4
207.1384	1167.2
209.13315	11179.5
210.13705	1215.0
211.14906	13919.6
212.15207	2097.7
213.12834	1228.7
213.1647	12427.5
214.16783	1980.5
215.14345	3962.1
215.17989	4719.9
217.12206	972.4
217.15933	1175.3
217.33513	880.7
219.10272	1045.9
219.17549	1099.0
221.15422	1503.3
223.14842	4997.9
225.16389	7299.8
226.16922	938.3
227.14391	4527.8
227.17993	8062.1
229.15865	6262.2
229.19553	1407.4
231.17477	1764.2
233.62126	934.2
237.12759	1013.0
237.16409	3873.2
239.17978	5663.4
241.15953	3403.3
241.1956	3911.2
243.17523	1733.7
245.19098	1107.9
249.16402	3464.6
249.18533	958.1
251.17921	8186.1
252.18466	1570.1
253.19563	22883.2
254.19946	4622.9
255.17453	4530.7
255.21162	14683.5
256.21469	1130.9
257.19058	1771.8
261.18604	1046.2
263.17999	3458.7
265.19547	1865.7
267.17502	4007.0
267.21091	1093.6
269.1904	12349.4
270.19586	1963.1
271.20618	37572.8
272.20932	6322.7
273.22177	12510.4
275.20102	1187.6
277.19556	1284.6
279.21106	1094.8
281.19049	1424.2
281.22696	3639.1
283.20679	1510.2
283.24219	7046.9
285.1853	4387.7
285.22183	1175.0
286.10889	1548.1
287.20099	12835.7
288.2034	1162.8
289.21701	10187.6
292.19962	1400.6
293.18997	898.2
293.22662	1867.7
295.20633	1802.9
295.24213	1249.8
297.22186	2035.1
298.10934	1037.9
298.22482	1383.9
299.23795	6527.0
301.25357	1390.6
305.21109	1497.9
305.22668	1606.0
307.10883	1196.3
307.2428	1555.9
311.23834	1781.8
313.21631	1791.8
314.22003	860.8
317.24936	1463.3
319.24225	11432.1
320.2471	1776.3
321.22141	1454.4
323.23834	1210.6
324.10919	946.9
325.11884	5793.4
325.17752	1013.7
325.25293	4829.2
327.27118	956.2
329.2485	997.7
337.2529	17401.4
338.25674	6164.8
339.23264	3999.8
340.23642	1056.1
341.24765	4119.8
342.27902	1076.5
351.26642	1075.7
353.24823	1952.9
354.25186	1362.5
354.27985	12188.0
355.26382	8745.9
355.28391	3992.6
356.26675	1809.3
357.24301	3976.4
359.27505	1494.8
371.16095	1190.1
371.25827	1620.9
372.28995	13709.5
373.29373	3502.7
377.28516	7272.1
378.2879	1849.6
379.3006	7107.8
383.29437	1188.9
390.29895	1205.6
395.29514	27201.0
396.29852	10714.4
397.31113	12420.6
413.30606	21251.7
414.30835	7588.4
415.32239	9446.5
420.26013	968.1
431.18454	1242.6
431.31699	19057.1
432.32043	7114.9
433.33197	5344.0
447.34805	3359.2
449.32623	4870.1
450.19547	3682.1
450.22986	1018.4
450.26624	1526.0
450.32736	1428.3
451.23483	1014.2
471.10196	861.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QI
PEPMASS=450.266078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 54.9869) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QI
SCANS=2756
ADDUCT=[M+H]+
EXACTMASS=449.258778210965
FORMULA=N/A
SPLASH=splash10-0a6r-5948100000-f36976074f135079ca45
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.65638	1451.4
53.00291	1201.9
53.03898	1441.6
55.01846	1691.6
55.05489	2165.5
56.04991	5600.7
57.03411	6900.7
57.07058	6933.3
60.04509	158340.9
61.39283	1370.7
67.05476	7259.5
69.034	3648.9
69.07044	8347.1
70.24391	1305.9
70.48064	1554.3
70.91533	1588.6
71.04969	1780.7
71.08595	2826.6
72.04488	12972.4
72.08135	6490.4
73.02885	7764.0
74.06058	25258.1
75.02048	2175.6
75.02679	165586.3
75.03025	1967.6
79.05471	3404.0
81.03363	1938.9
81.07027	28579.9
83.04955	1704.8
83.08591	10143.2
84.04475	10056.9
84.08101	1937.0
85.02889	7538.9
85.06542	2908.9
86.06042	18895.3
88.07609	1485.0
90.05513	10012.7
91.05432	1857.6
92.05312	89476.6
92.06178	1962.1
92.65916	8112.8
93.07009	22481.0
95.08579	31883.6
96.08939	2300.4
97.02863	6433.6
97.0647	1607.8
97.10119	10171.9
98.06024	1987.2
99.04426	6288.9
99.08041	2950.1
101.05988	3422.1
102.05518	36341.8
104.07078	21485.3
105.06998	8712.9
107.08568	27685.8
108.0901	1483.4
109.10133	37183.6
111.08058	3215.7
111.11656	2465.4
112.03949	1864.7
114.05521	7531.6
115.03931	6262.1
116.07065	1624.5
117.06986	2152.4
119.08561	15897.5
120.04427	3229.2
121.10116	33962.8
122.06011	2106.0
123.08016	6509.9
123.11682	11996.8
125.09635	3153.5
126.02187	57225.3
126.05483	2522.2
127.11221	1558.2
131.06976	5992.1
131.08524	11223.9
132.06563	7662.0
133.04958	8651.5
133.10101	17756.9
135.08017	2872.1
135.1165	32989.6
137.00046	1513.4
137.13226	3587.1
138.05478	9383.5
139.11124	2510.9
140.07025	9393.9
143.08559	3445.2
144.06519	3446.9
145.10077	18942.2
146.10464	2248.4
147.11662	35825.8
149.09651	4391.0
149.13226	20323.5
151.11182	6254.3
152.05663	8519.6
153.12784	1661.6
153.99867	2693.0
156.06506	14267.0
157.10057	12305.0
158.08081	14716.5
159.11644	62278.6
160.12015	2333.0
161.0956	2538.1
161.13225	46579.6
163.112	10066.9
163.14833	11789.0
165.12773	5602.9
167.10699	1808.7
169.10078	1784.2
171.11659	7307.0
173.13202	29141.3
174.07573	27470.5
175.11169	9431.6
175.14775	29914.3
176.09149	52717.3
177.12688	7528.9
177.16318	1776.8
177.27071	1516.6
179.10579	2130.8
181.12224	6606.0
183.11685	1724.5
183.13708	2069.7
185.13211	17024.5
187.11076	2655.1
187.1478	16108.8
188.09193	1685.7
189.11185	3164.2
189.12767	5768.8
189.16435	11310.6
191.10675	2149.4
191.14296	3386.6
192.08604	2204.5
193.12207	6312.3
194.10213	71037.1
195.11855	2496.8
195.1377	12204.2
197.13205	9922.9
199.14771	32814.2
201.12759	2444.1
201.16345	53104.7
202.1637	2122.8
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315.23407	1990.9
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323.2363	58873.1
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336.23822	7471.9
337.25168	60214.7
341.24704	13152.8
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343.26218	3304.1
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353.24805	2356.2
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356.2652	7790.9
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372.26254	2673.1
373.2728	58025.1
378.29855	3304.7
384.2887	11497.3
391.2782	1975.3
396.3096	19617.9
402.29538	3183.8
409.23459	6155.8
413.30746	2801.1
414.28018	13256.0
414.32062	16083.4
432.28531	33879.4
432.33658	11667.0
448.34595	1678.3
450.25766	26520.1
450.34802	26060.2
END IONS

BEGIN IONS
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PEPMASS=450.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QJ
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ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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74.10436	1121.0
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86.09668	2502.4
93.07005	13253.6
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105.07024	9553.2
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121.10133	10306.2
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157.10083	2635.8
159.11722	13441.0
161.13281	96213.3
162.13596	6054.1
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163.14809	6781.5
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173.13306	5233.3
175.11237	5928.7
175.14853	15765.7
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185.13359	5491.8
187.14766	10347.0
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189.16466	2107.6
191.14368	2598.2
197.13336	4706.7
199.1489	6450.9
201.16389	16806.4
203.18047	2966.7
208.06403	19021.4
211.14902	2920.6
213.12692	1618.9
213.1651	2619.3
214.13147	2016.8
215.14381	2800.3
215.18008	6761.0
217.15828	1530.7
227.1795	2520.2
229.15871	2447.3
229.19679	2198.9
248.09497	1820.9
253.19609	1947.5
262.0271	1380.2
281.2261	3007.2
282.22998	8808.0
283.24149	7827.6
288.12598	7193.7
300.12808	2399.7
302.14371	9653.8
305.22552	2184.1
307.24152	12342.1
314.1405	1947.9
323.23865	1940.0
324.241	6617.2
325.25336	28647.4
326.25607	1403.8
336.38776	1624.2
372.18027	1360.7
449.25412	2306.4
450.13898	1655.8
450.26767	52468.1
451.27002	6601.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QK
PEPMASS=450.277251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 54.9981) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QK
SCANS=2758
ADDUCT=[M+H]+
EXACTMASS=449.26995059
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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147.08546	99.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QL
PEPMASS=450.323792
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 55.0446; sirius atomic difference: 3C, 5H, 1N; buddy atomic difference: 3C, 5H, 1N); spectral match to CCMSLIB00006112915, Glycochenodeoxycholic acid - 40.0 eV [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QL
SCANS=2759
ADDUCT=[M+H]+
EXACTMASS=449.3164915039061
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
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84.08122	5593.6
85.06522	11642.5
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111.05602	788.5
111.08119	4386.7
111.11748	1154.3
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115.0395	1023.8
115.07513	728.6
116.071	2924.4
117.0706	4266.8
119.08563	15559.3
119.0929	830.6
120.08122	757.9
121.06509	4040.3
121.10123	15874.2
121.10876	792.1
123.08039	5289.7
123.11718	6258.2
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125.09605	6459.1
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127.11235	1095.9
128.07063	1209.9
129.05481	1026.3
129.07021	1671.8
129.09146	1204.4
129.10252	1144.5
130.06569	894.1
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131.08571	10832.6
133.06525	3780.9
133.10126	18863.1
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135.1169	15764.8
136.1207	743.3
137.05969	6399.5
137.09659	4013.3
137.13272	2805.5
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139.11182	1312.2
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143.07103	860.1
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146.058	1315.0
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153.04128	778.7
153.12787	938.9
153.9993	1016.9
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160.12013	1288.7
161.09676	4515.1
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162.13666	733.8
163.07549	1140.2
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163.14809	5397.9
165.09032	5622.8
165.12769	1477.4
166.08714	4448.2
167.08618	1263.9
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168.10188	8262.4
169.10147	6736.1
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174.13622	1187.7
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177.16388	1580.7
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185.13252	9140.5
187.11214	3594.0
187.1478	8648.4
189.09094	886.5
189.12776	4483.1
189.16414	4691.2
191.05518	888.0
191.10617	5753.4
191.14349	4421.6
191.17918	799.2
192.0648	799.0
193.12263	1616.1
193.15938	941.3
195.11836	4012.6
195.13815	1465.8
197.09746	792.6
197.13246	9041.7
198.11363	1418.6
199.11305	2531.7
199.14812	7904.2
201.0898	782.7
201.12762	3786.4
201.16389	9173.9
203.10658	1011.2
203.1433	6867.4
203.17992	3854.3
205.08566	842.7
205.12302	3294.8
205.15871	1487.2
207.11787	1278.3
207.13789	1232.5
209.13365	4425.9
210.11572	1053.1
211.11382	896.8
211.1485	11229.9
212.13177	1091.9
212.15251	1408.7
213.12791	3463.6
213.16389	8034.7
214.16586	1451.0
215.10841	1219.4
215.14459	4813.7
215.17932	13614.8
216.18216	801.3
217.08772	1021.5
217.12323	1474.8
217.15944	3869.9
217.19463	1393.9
219.13872	2936.9
219.17453	14343.4
220.17807	1572.7
221.13423	1364.4
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223.14935	1641.8
224.12822	1216.0
225.12851	973.4
225.16405	10712.9
227.14383	1453.3
227.17911	5016.6
229.12234	1070.4
229.15829	8789.0
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230.16302	927.6
231.13882	981.7
231.17247	9520.4
232.17424	1101.3
233.15361	1198.0
235.16948	1246.2
237.16463	2872.4
238.14427	1223.3
239.17851	5524.4
241.15866	2649.6
241.196	4045.7
243.13747	1170.0
243.17416	7438.7
243.21114	4313.1
245.19041	1727.1
247.17055	1262.0
249.16394	921.2
249.18582	1023.6
251.18024	7438.9
252.15994	1424.9
252.18413	1150.0
253.15981	874.4
253.17172	799.1
253.19574	7074.5
255.17383	1215.2
255.21094	2837.0
257.1546	1139.5
257.19037	3706.6
259.17117	1439.6
261.14517	980.2
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265.15887	1083.5
265.19611	2822.3
266.1738	1244.2
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267.20892	1009.5
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275.20029	3074.6
276.19687	1360.7
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278.1745	1350.2
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281.19244	1591.4
281.22699	4113.7
283.16959	1035.1
283.20691	1389.1
283.242	1135.4
285.18613	2727.6
285.22269	1058.0
287.20123	3269.8
292.19153	1305.2
293.13739	5156.5
293.18289	1614.2
293.21155	23495.4
294.21411	6736.0
295.14868	864.2
295.20776	979.6
295.24298	2706.2
297.18784	1378.9
297.22177	5049.8
297.25562	1581.4
299.20197	2932.5
301.21701	1636.2
301.254	695.2
303.23334	1322.1
304.19095	4058.6
305.19254	1027.2
305.22778	3050.1
306.20676	1425.2
308.10773	836.5
311.2034	1192.1
313.21707	1680.6
315.23224	1289.7
318.20724	1652.9
321.17047	985.6
321.22122	1295.6
321.25739	12918.9
322.26276	2795.6
323.23706	7690.1
325.15454	3062.3
326.12622	971.1
327.1337	2990.1
337.21585	1231.2
337.25211	2346.8
339.23117	2371.2
339.26758	25462.0
340.27139	8256.9
341.24738	8976.2
351.23233	1558.6
353.24881	1199.4
355.26297	3402.0
359.2597	2859.8
361.24054	3004.0
361.28967	1616.6
367.22186	1029.3
370.23972	790.6
377.24796	1497.5
379.26282	813.6
379.30115	6983.3
387.2973	1065.5
395.25742	2937.6
395.2999	1259.2
397.23056	1349.5
397.27994	1492.9
397.31381	10620.8
405.26514	866.4
413.26355	1116.2
413.30627	4168.0
414.30057	78573.5
415.30573	21007.9
430.22092	783.1
431.31677	3344.2
432.22742	1015.3
432.31833	6651.6
433.25082	1332.9
433.30411	5871.1
449.23022	7398.9
449.29541	36007.4
450.23938	7125.8
450.2934	9522.9
451.23001	30994.3
451.28055	12266.5
451.31519	9437.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QM
PEPMASS=450.356044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 55.0768; sirius atomic difference: -1C, 9H, 3N, 1O; buddy atomic difference: 4C, 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QM
SCANS=2760
ADDUCT=[M+H]+
EXACTMASS=449.34874437
FORMULA=N/A
SPLASH=splash10-004i-0797000000-8fa16fee7f688876c22d
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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97.0423	69.0
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99.06831	109.0
105.06453	148.0
107.08102	615.0
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109.09832	387.0
112.11791	84.0
113.09415	82.0
119.08463	175.0
121.06814	102.0
121.10006	141.0
122.08871	99.0
123.07825	74.0
123.11008	191.0
125.00524	129.0
125.09344	531.0
126.09911	81.0
127.1139	100.0
128.03976	68.0
129.04733	80.0
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133.09882	489.0
134.10692	81.0
135.05092	88.0
135.1176	330.0
137.09601	274.0
137.13167	113.0
138.06369	73.0
141.0659	71.0
141.08936	75.0
143.08612	120.0
144.06598	113.0
145.10121	703.0
146.09756	114.0
147.1131	602.0
148.11861	146.0
149.10091	149.0
149.13029	361.0
151.11427	223.0
153.0856	81.0
155.08308	93.0
157.09917	526.0
158.10899	98.0
159.11491	768.0
160.11584	113.0
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162.10638	75.0
162.13896	190.0
163.1489	172.0
165.12222	154.0
169.09724	284.0
171.06325	87.0
171.08727	84.0
171.11659	263.0
172.1217	71.0
173.12976	469.0
174.13158	116.0
175.14525	303.0
176.15565	70.0
177.12021	79.0
177.16626	108.0
182.09732	68.0
183.11507	393.0
183.2836	67.0
184.07133	828.0
184.11949	83.0
185.0782	112.0
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186.13615	201.0
187.11374	165.0
187.14864	659.0
188.14679	85.0
189.15503	265.0
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194.15669	73.0
195.11438	180.0
196.05559	70.0
196.12135	136.0
197.0864	83.0
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198.13672	171.0
199.14902	763.0
200.15686	90.0
201.0825	80.0
201.12263	84.0
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203.14626	71.0
203.1777	152.0
204.18349	73.0
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212.15147	162.0
213.1214	181.0
213.16301	1015.0
214.17105	301.0
215.14093	177.0
215.17717	515.0
217.12053	79.0
217.1581	215.0
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223.14616	147.0
224.13773	77.0
224.17123	69.0
225.16432	453.0
227.17935	857.0
228.18048	109.0
229.15918	133.0
230.15802	72.0
231.16959	239.0
232.96538	68.0
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237.15816	84.0
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240.15799	86.0
240.18434	82.0
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243.19995	116.0
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250.15292	74.0
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254.20456	350.0
255.20662	691.0
256.21075	79.0
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258.0799	82.0
258.18115	101.0
259.20074	67.0
263.18842	103.0
265.19635	184.0
267.21085	420.0
268.17603	90.0
268.2059	90.0
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270.19522	127.0
271.20203	605.0
272.21597	104.0
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277.16751	99.0
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280.2117	273.0
281.22495	672.0
282.22208	70.0
282.26483	157.0
283.17264	95.0
283.2034	227.0
283.24118	179.0
285.20233	216.0
287.2063	79.0
291.2095	135.0
292.21628	136.0
293.15738	70.0
293.22678	434.0
294.20779	127.0
295.14984	71.0
295.24072	1215.0
296.24307	283.0
297.17313	76.0
297.21625	215.0
299.21747	77.0
300.22592	76.0
305.22876	363.0
306.22729	80.0
307.24301	181.0
309.27255	119.0
311.23877	115.0
313.25061	105.0
319.22357	150.0
322.2699	83.0
323.2406	148.0
325.25305	67.0
333.25275	84.0
336.23502	88.0
336.26492	131.0
337.22928	95.0
351.28506	103.0
355.25458	110.0
361.1701	107.0
361.2861	2146.0
362.23032	95.0
362.28113	263.0
363.26068	91.0
363.29709	197.0
367.26715	77.0
379.17807	75.0
379.29822	6534.0
379.37341	74.0
380.30121	1896.0
381.30951	378.0
382.28043	78.0
388.32578	69.0
391.35681	67.0
396.28653	116.0
397.30664	1544.0
398.2756	290.0
398.30679	602.0
399.25876	91.0
399.30374	163.0
399.34579	80.0
415.30823	113.0
450.27219	82.0
450.31006	69.0
450.35364	88.0
451.3663	121.0
452.23093	69.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QN
PEPMASS=450.35756
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 55.0784; sirius atomic difference: 4C, 9H, 1N, -1O; buddy atomic difference: 4C, 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QN
SCANS=2761
ADDUCT=[M+H]+
EXACTMASS=449.350260138636
FORMULA=N/A
SPLASH=splash10-0a4j-2930000000-cd29d7f123284431c3ba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.00287	14170.0
53.03946	17169.1
55.05498	157496.4
57.07055	63188.3
59.04987	13780.5
67.05151	28598.6
67.05489	409040.8
69.03416	975074.9
69.07053	266539.8
71.0498	95663.3
71.08594	18938.2
76.03999	37202.7
77.83973	11487.2
79.05473	284383.5
81.07042	939738.9
83.04962	56717.6
83.08608	268680.6
85.06531	63264.1
86.09696	27169.7
91.05466	254128.7
92.67781	13713.3
93.07029	703333.7
95.0494	38446.0
95.08591	1068785.9
97.06518	407560.8
97.10161	116646.7
99.08078	49233.3
105.06476	16240.2
105.07016	814427.2
107.0858	1671615.9
109.06503	96251.3
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111.08083	100049.6
111.11698	33071.4
113.09635	17227.3
115.05498	14891.2
117.06989	130478.4
119.08566	832328.6
121.06504	18249.0
121.10131	692536.1
123.0806	152281.3
123.11685	280366.1
124.99944	21193.2
125.09614	1376419.1
125.43029	12566.5
127.11179	217690.2
129.06984	42967.0
131.08557	446593.1
133.10117	916703.3
135.08038	28858.3
135.11678	534094.9
137.09637	65128.4
137.13237	61474.5
139.11186	31125.5
142.07767	17100.1
143.08534	412033.6
144.09343	21511.0
145.1011	1154234.9
147.11668	1255472.4
149.0959	26233.4
149.13232	329149.8
151.11162	138257.1
151.14873	12950.6
155.08519	131638.8
156.09241	16208.0
157.10107	691394.6
159.11667	1135988.6
161.09622	22062.5
161.13229	792507.4
163.11134	43150.0
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165.12701	83443.3
167.08543	19412.8
169.10089	400252.2
170.10876	27142.7
171.11659	716640.9
173.13234	673986.2
175.1118	33634.7
175.14795	323832.9
177.12712	67380.4
177.16357	35810.7
179.14319	20436.2
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182.10884	18587.4
183.10039	28193.4
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184.07323	21369.8
184.12433	25508.5
185.13232	904022.2
187.14796	635703.8
189.1275	39310.5
189.16348	193972.5
193.10197	22124.6
195.11679	204641.1
196.12395	33326.6
197.13237	494057.2
198.14052	32937.6
199.14793	777366.8
200.15573	18515.7
201.16364	538418.7
203.14261	21316.4
203.17924	52633.4
207.11688	25042.2
208.12537	16864.7
209.13219	318716.1
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210.13988	40379.7
211.14777	514580.8
212.15489	19517.8
213.16357	1062762.8
215.14442	28394.1
215.17918	249607.4
217.15863	55943.3
221.1329	29897.6
222.13698	14166.9
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225.16351	385375.9
225.18501	25839.3
227.14479	22475.2
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229.15865	36687.7
229.19449	45305.4
231.17387	136909.2
235.14851	31910.4
236.15578	24047.0
237.16423	145945.7
239.17918	271232.2
241.19492	212255.2
243.17482	26880.2
243.2113	32577.1
245.18993	34350.1
249.16438	58625.0
251.17908	433151.1
252.18777	39847.3
253.19479	616676.1
254.20201	73363.6
255.21046	210087.4
257.19064	26951.7
263.17844	81825.3
265.19495	169402.1
267.21033	240566.3
268.93628	15843.8
269.19244	82138.6
269.2243	105288.0
271.20486	85323.6
277.19531	80957.7
279.21057	259417.3
280.21848	79162.1
281.22513	181365.2
283.20575	56887.5
283.24179	82803.4
285.22101	56707.2
291.21085	80536.4
293.22617	494142.8
295.24155	921000.9
297.22079	41281.4
298.22867	17873.2
299.9068	15056.7
305.22632	134891.5
307.24127	31623.6
308.77914	17141.6
309.22058	20484.6
311.23608	147658.0
313.25198	115719.8
318.23346	25877.0
319.24103	99006.5
321.25812	54202.5
323.23627	37660.6
325.25323	44213.2
333.2562	28134.1
336.2446	70084.1
337.25214	33754.9
346.26523	28482.6
361.28882	397685.2
379.29932	566495.4
381.53601	15407.6
397.31018	46818.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QO
PEPMASS=450.35849
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 55.0793; sirius atomic difference: 4C, 9H, 1N, -1O; buddy atomic difference: 4C, 9H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QO
SCANS=2762
ADDUCT=[M+H]+
EXACTMASS=449.351189990234
FORMULA=N/A
SPLASH=splash10-05us-2964200000-b792b2b02a35f3ddf9df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
41.03988	83.0
43.01663	107.7
55.05471	294.1
57.07096	214.0
62.30873	16.0
67.05362	150.6
69.07047	775.6
69.11105	9.3
69.27171	59.1
71.08677	77.6
73.02778	23.1
81.06961	1276.5
81.4006	33.0
83.04952	289.2
83.08533	1192.2
83.11768	21.3
85.0652	206.5
86.10439	110.3
87.97916	7.0
91.05177	37.2
91.23802	7.0
93.0703	165.1
93.27964	51.3
93.33332	65.2
95.04832	217.4
95.08531	1006.2
95.1862	24.5
95.75488	15.4
97.06273	71.1
97.09827	89.1
99.04462	36.0
99.07956	58.0
101.05806	85.0
104.10609	96.4
105.06776	254.1
107.046	67.1
107.0844	235.7
107.35268	5.3
109.10052	1783.5
109.13943	26.1
109.53578	27.0
109.55037	28.5
111.08043	251.4
111.11618	411.5
111.15418	6.0
113.06039	109.0
113.09595	293.5
117.06798	62.4
119.0864	513.7
119.26715	39.5
119.61101	25.2
121.06358	409.0
121.10121	1909.3
121.22327	5.2
121.2775	37.1
121.40135	23.0
121.50932	50.2
123.08028	188.0
123.11546	434.1
123.16438	13.1
124.118	113.6
124.15904	9.0
125.13148	30.0
127.07542	187.9
127.11108	77.4
129.05344	78.4
129.0697	28.1
131.08566	93.4
131.60248	35.0
133.06357	216.5
133.07761	160.3
133.10025	365.4
133.3799	12.0
135.08041	205.0
135.11865	588.6
137.09331	147.6
137.13321	503.3
137.17374	10.1
139.07146	61.6
141.09103	56.0
141.12567	56.0
143.08313	247.1
145.10069	419.5
147.0815	358.0
147.11633	607.4
147.36357	22.8
148.11092	83.8
149.09694	40.3
149.13393	441.9
149.3252	19.8
151.06932	56.0
151.14343	177.0
153.09189	151.1
153.52676	59.0
155.08574	259.1
157.09933	67.2
159.07916	105.7
159.11649	690.1
159.41246	21.1
160.08893	37.0
160.1162	98.4
161.13184	298.1
162.13313	55.0
163.11209	1401.2
163.14587	154.3
164.14899	53.0
165.12352	153.5
165.16428	456.9
165.8511	25.1
167.03709	62.7
167.10776	238.0
168.06198	101.0
171.07982	102.9
171.11604	520.9
171.17332	7.0
171.47386	27.3
172.11909	153.6
172.16887	6.4
173.04839	60.1
173.13315	190.7
173.32324	41.9
175.11067	128.4
175.14568	113.6
176.15109	49.0
177.09157	378.5
177.12308	292.5
177.1608	229.5
177.21971	7.6
179.09935	85.4
179.13872	205.7
179.1803	176.0
179.36775	23.0
181.12154	337.9
181.16064	55.3
182.13074	41.1
185.13272	374.4
185.18839	6.1
185.50261	29.6
187.1127	102.2
188.11455	116.9
188.15118	307.9
189.12651	178.7
189.15898	150.1
189.36984	76.5
191.10469	140.4
191.14331	239.2
191.17854	657.2
191.2401	10.6
192.17778	39.5
193.11957	90.5
193.19452	24.6
193.97049	46.0
195.11583	165.1
195.14081	359.0
196.09801	135.1
196.13676	66.1
197.13141	74.0
197.33153	19.2
197.79596	10.0
198.13342	22.6
199.02043	108.1
199.11159	204.9
199.14432	138.9
199.19223	13.0
199.90944	44.0
201.1281	135.6
201.16264	48.8
203.14331	411.8
203.17998	215.8
203.67863	24.0
204.18095	30.9
204.4285	13.2
205.11842	327.7
205.15784	205.0
205.19186	403.2
205.34468	18.6
205.36957	8.0
206.19554	81.8
207.10751	42.1
207.13037	145.2
207.20763	19.3
207.98195	156.0
208.20999	35.2
209.11436	76.6
209.15071	83.3
209.44478	24.7
210.15631	130.4
211.14671	185.7
212.55606	78.5
213.16301	107.3
215.14508	69.4
215.17868	525.6
216.18813	53.0
217.15396	172.7
217.19304	231.3
217.24527	7.1
218.00314	56.2
219.13498	79.8
219.16948	46.7
219.2067	96.9
219.9071	91.5
220.21039	55.1
221.15173	95.4
221.31627	12.5
221.66304	56.2
221.99599	119.6
223.06578	67.2
223.13567	21.0
223.16763	150.0
224.12381	23.1
224.28064	14.0
225.12766	111.2
225.16455	104.5
227.14494	128.1
227.33812	6.4
228.15048	16.1
229.19847	35.8
229.85645	62.1
231.13599	550.6
231.1808	16.0
233.02927	25.1
233.1532	202.2
233.19221	260.1
233.55034	11.0
233.57159	32.2
234.14932	75.2
235.16957	129.7
235.33411	12.1
236.00676	10.0
236.17259	166.2
237.18387	53.1
238.13499	119.3
238.18797	110.9
239.14111	192.2
239.18068	185.2
243.14255	507.2
244.06807	46.9
244.2211	45.4
245.14235	104.2
245.19124	43.5
245.21986	14.5
246.22691	102.9
246.86177	38.3
247.02014	16.1
247.17223	206.2
248.16594	18.8
248.20792	74.3
248.82709	25.0
249.14644	154.9
249.18658	247.0
251.20099	485.8
252.19923	98.8
253.15894	266.8
253.18669	129.7
253.21715	87.7
255.21069	102.3
256.21216	79.2
257.1517	183.9
257.22015	110.7
258.13657	12.8
259.15909	168.6
259.20419	30.4
262.09946	66.0
262.15479	181.8
263.07455	231.0
263.16422	26.1
263.1929	78.1
263.78513	34.7
264.02521	103.5
265.14395	24.3
265.1879	110.1
265.22571	8.6
267.17563	133.8
268.27167	19.2
269.08203	69.5
269.10245	29.3
269.22751	254.7
269.30359	5.0
271.20538	111.6
271.24164	48.0
272.24521	144.1
273.14334	209.9
273.22345	167.6
274.34839	44.6
275.15872	125.8
275.19962	139.1
277.21326	402.0
277.39297	7.1
279.10138	110.3
279.1593	396.0
279.22876	225.5
279.26123	49.0
280.18948	238.3
280.23898	116.0
281.19012	58.3
281.22485	288.4
281.63132	14.0
282.1918	42.2
285.18384	361.3
285.22107	208.0
285.25583	175.1
285.85117	21.7
287.19897	77.0
287.2323	59.2
288.13538	146.1
288.16516	24.1
288.23776	111.1
288.73724	11.0
289.17569	237.3
289.24762	177.8
289.30966	5.3
289.33975	6.0
290.04453	41.0
291.20139	77.1
291.22794	209.0
291.81223	63.2
292.21637	44.4
292.23883	74.3
292.41241	16.0
293.17004	127.1
293.2514	178.5
294.19565	59.4
295.21002	20.9
295.23141	90.3
295.41122	14.2
297.25745	136.8
299.20087	166.1
299.23569	201.8
299.25937	61.8
299.86819	27.1
300.27853	36.2
301.21484	119.3
301.2388	64.3
303.19714	294.0
303.23251	188.1
303.26932	69.0
303.44449	27.1
304.19873	38.1
305.2319	182.9
306.24911	262.8
307.22449	83.8
309.22418	37.1
313.21722	189.3
313.25153	94.1
314.09076	52.2
314.65125	55.2
314.79477	103.3
315.27328	46.0
315.78601	42.9
316.2359	74.0
316.27713	32.3
316.33008	22.1
316.80035	104.0
317.21198	178.6
317.24872	139.5
318.24414	41.0
319.22583	51.8
319.26468	103.5
319.93265	21.6
320.26254	161.1
320.332	5.0
321.20456	64.0
322.5694	14.3
323.23923	174.2
325.26025	60.2
327.22455	79.2
327.25449	65.5
328.18335	16.6
328.25385	16.4
328.28534	42.0
330.24234	126.2
330.27942	39.0
331.16989	81.4
332.25394	46.3
333.27368	117.4
334.27817	116.8
335.09369	31.1
335.26077	232.4
335.34198	10.1
335.36105	5.0
337.04321	177.3
337.24927	107.2
341.24573	281.2
341.28174	89.7
342.73761	31.0
343.0145	38.1
343.24002	132.8
344.25894	17.0
345.1109	14.0
345.23547	91.6
345.27567	19.1
349.20096	119.5
349.27054	282.3
350.24356	100.8
350.29849	7.0
351.30603	43.9
352.26785	113.3
353.82767	35.1
354.24274	128.8
354.32626	102.0
355.26102	108.6
355.29102	207.8
355.75418	17.2
355.79626	92.1
355.89865	19.0
356.18774	14.7
356.798	30.1
357.21924	85.2
357.26947	126.7
359.25693	80.5
359.789	58.4
361.28732	82.1
361.58289	33.8
361.74829	145.4
362.32343	14.1
362.35004	42.2
363.25348	128.0
363.32053	65.7
363.9183	16.9
367.79794	142.1
368.79486	95.0
369.32593	5.0
369.35242	58.4
371.29156	163.1
371.33298	64.7
373.31238	445.7
373.39548	6.1
373.85928	23.0
374.11481	26.0
374.58054	6.3
376.20599	104.1
376.3587	93.1
379.2988	333.8
380.173	35.6
380.29471	18.0
385.82791	44.1
386.34747	16.4
387.28003	67.3
387.3259	369.1
389.34195	29.1
390.34268	75.0
391.15433	39.4
396.32977	80.3
397.30783	1319.6
397.5452	17.5
397.57639	19.3
398.31784	100.5
399.8262	42.2
403.35281	30.9
404.211	85.0
404.2529	15.1
404.31708	26.1
404.36319	218.3
404.7869	108.8
405.33621	629.9
406.37424	62.5
408.35468	51.0
413.7995	22.4
414.30075	15.2
414.33868	508.0
414.76443	16.5
415.3215	911.5
415.35089	779.2
415.82336	32.4
416.12836	23.3
416.30624	128.0
417.83392	69.8
418.29544	91.1
431.23126	61.3
432.24207	41.3
432.29391	262.5
432.35422	560.1
432.42352	15.0
432.47415	8.0
433.3287	849.5
433.35855	413.4
433.76141	87.7
433.97244	38.1
434.33475	8.0
450.16068	88.7
450.31659	224.4
450.35913	721.9
450.44424	14.2
451.20154	32.1
451.33557	239.7
451.38165	61.5
453.0271	23.7
478.32346	80.4
501.1152	42.3
535.96985	30.5
570.17957	66.6
596.86713	12.0
770.19208	8.0
795.54803	13.4
812.38135	37.6
831.93268	21.0
1030.0647	122.2
1030.14038	12.1
1039.11145	17.1
1108.7998	27.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QP
PEPMASS=451.320112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0409; sirius atomic difference: 7C, 4H, -2O); spectral match to CCMSLIB00005467699, Dysolenticin B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QP
SCANS=2763
ADDUCT=[M+H]+
EXACTMASS=450.312811711153
FORMULA=N/A
SPLASH=splash10-0abi-2930100000-498d927d559afebf4729
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.14139	20164.9
50.14554	31063.9
50.14796	16338.7
50.3653	28507.4
53.03947	13714.2
55.01854	18302.2
55.05487	197070.6
57.03411	18823.7
57.07049	168588.4
59.0498	122255.7
67.05484	238869.1
68.05804	17794.9
69.03395	45187.1
69.06636	19198.9
69.07048	397760.6
70.07371	22549.4
71.04972	178042.7
71.08598	53305.8
73.06512	61493.8
74.09246	22362.5
74.09698	354447.8
75.10018	29195.3
77.03926	18183.0
79.04976	19963.9
79.05479	477036.2
80.058	35578.6
81.06495	29241.0
81.07038	653999.6
82.07359	36492.9
83.04955	103598.9
83.08602	226564.6
84.08921	21133.2
85.02862	18865.5
85.06528	244547.9
87.04472	17197.6
89.05998	34546.9
91.0547	182086.0
93.07027	1191361.5
93.07612	16811.5
93.085	18794.7
94.0738	98585.9
95.04933	54890.7
95.08591	1003315.1
95.09212	21957.5
96.08961	68847.3
97.0651	111841.8
97.10159	97775.4
99.07494	14336.0
99.08082	196075.7
100.08428	26635.8
103.03873	20787.8
105.06284	20827.0
105.07018	358802.5
106.07327	35683.3
107.04916	34391.7
107.08579	1408729.5
107.09302	20257.5
108.08907	95802.6
109.06538	121183.0
109.10141	1035942.1
109.10892	17699.9
110.10488	89797.4
111.04448	20264.6
111.08054	107146.3
111.1169	81934.4
113.05948	28784.6
113.09628	80399.4
117.07011	84803.8
119.08572	644203.2
119.09555	23329.9
120.08869	59734.3
121.06525	87406.8
121.08646	19545.4
121.1013	792410.4
122.10458	61002.2
123.04359	15592.3
123.08057	190321.9
123.11691	681818.6
123.12711	28936.3
124.12	59853.2
125.05927	31937.1
125.09606	181860.6
125.13186	18487.9
127.07513	17187.8
127.11163	97854.3
129.06976	63015.1
131.0854	234008.0
132.08856	32420.2
133.0648	48914.8
133.10117	961149.8
133.11066	13744.2
134.1046	73005.9
135.08047	119917.2
135.11679	1915209.4
135.12669	35327.4
136.12035	215449.5
137.05782	16986.4
137.09604	250105.0
137.13228	158061.8
138.09961	18997.7
139.0748	37105.8
139.11215	101251.3
141.06937	41671.2
141.0903	18622.5
141.12665	18731.8
143.08548	254598.6
144.08961	19266.7
145.06468	29011.8
145.10118	386174.7
146.10443	32944.2
147.08054	246484.4
147.11676	529881.3
148.08665	13730.4
148.11992	59735.7
149.05936	20359.4
149.09605	270928.7
149.11945	27380.2
149.13232	289372.6
150.09909	24853.9
150.13545	15371.4
151.11165	198985.8
151.14795	113439.6
152.15135	16021.1
153.0905	43891.6
153.12714	117650.9
155.08549	140571.7
156.08907	20811.5
157.1012	339366.2
158.10504	51236.6
159.08028	60227.5
159.11682	514454.2
160.11989	66713.5
161.0584	20584.4
161.09631	128799.3
161.1324	491766.6
162.13582	45694.3
163.07532	43992.1
163.11169	232231.5
163.14778	175308.6
164.11501	26241.0
164.15077	17722.5
165.09074	51500.4
165.12721	140469.5
165.16364	31605.6
167.08502	24632.8
167.10619	59723.4
167.14218	36282.3
169.10126	185309.2
170.10509	33326.4
171.07979	41633.2
171.1169	382538.4
172.11993	46337.6
173.09671	101399.8
173.13237	672858.0
173.14957	23715.4
174.09981	21582.4
174.1358	84849.9
175.11226	131455.7
175.14807	753538.4
175.16554	27455.7
176.15137	112076.5
177.09096	24039.8
177.12767	161466.2
177.1644	136036.5
178.16728	27836.6
179.07005	23504.3
179.08661	24086.4
179.10635	46731.5
179.14261	63396.3
181.10089	81032.3
181.1181	14998.6
183.09959	26130.3
183.11665	339790.4
184.1205	70526.9
185.09561	60837.0
185.13251	301216.9
186.13625	56262.1
187.11156	333492.8
187.14771	315378.9
188.11479	39470.9
188.15202	42903.1
189.12714	158343.7
189.16373	171968.2
190.13092	23445.5
190.16679	22125.5
191.10605	40977.7
191.14265	101907.6
191.17876	58496.2
192.14481	21754.7
193.10196	28316.1
193.12213	38406.3
193.15852	425248.5
194.16212	69904.3
195.11755	139736.2
195.13626	26062.4
196.12206	37456.9
197.09665	23307.8
197.13225	310407.6
198.13538	61881.9
199.11298	89326.8
199.14792	276426.0
199.67978	16987.4
200.15146	38926.1
201.09157	19537.8
201.12808	114203.7
201.16344	204833.9
202.16766	23295.3
203.1066	76122.9
203.14296	88089.0
203.17844	45747.2
205.12257	29771.2
205.1591	137454.2
207.11688	44215.4
207.1732	22320.0
208.12349	18861.0
209.09586	23874.3
209.13313	165006.5
210.13615	38689.0
211.11063	42807.7
211.1478	254121.7
212.11829	15435.2
212.15219	55061.7
213.12759	174362.5
213.16339	259172.4
214.13142	26879.7
214.16713	52802.3
215.10674	28553.1
215.14325	139110.6
215.17897	137987.9
216.14575	21541.7
216.18163	25360.4
217.08557	27701.0
217.12157	27605.7
217.15878	84939.4
219.13698	35700.3
219.17325	48925.9
219.48161	25346.5
219.5078	45254.6
221.13222	46249.8
221.15385	17030.6
223.11133	15748.4
223.14861	152102.8
224.11711	20904.2
224.1525	28194.3
225.12677	50956.3
225.16342	181723.6
226.16774	39274.0
227.14366	107832.6
227.1792	257141.7
228.18221	55960.2
229.1216	20115.4
229.15907	110286.2
229.19522	139338.1
231.13664	42506.8
231.17361	71636.9
233.11307	16268.7
233.15378	33901.6
235.14729	47824.0
237.12596	20481.6
237.16263	124247.4
238.16768	27846.1
239.14345	68888.4
239.17886	119895.3
240.1832	24418.6
241.15909	117306.6
241.19455	163261.1
242.16153	24776.5
242.19896	17991.7
243.13678	48158.0
243.17451	85579.6
243.21033	94552.6
245.15402	38653.2
245.18925	78874.9
246.12537	15878.0
247.16994	28788.1
249.16196	46162.1
251.14407	23938.7
251.17876	110924.1
253.15791	44160.3
253.19418	220221.4
254.16457	15798.3
254.19781	60059.7
255.1389	29404.9
255.17325	88214.4
255.2095	143734.4
256.18018	25336.3
256.21304	20614.1
257.15674	25787.4
257.18903	82824.2
258.19235	17075.5
259.17044	32839.5
259.20496	72947.7
263.17804	60031.5
265.15784	39211.1
265.19403	167046.9
266.19821	40201.7
267.142	18959.2
267.1738	76755.5
267.20947	183271.4
268.21213	30043.8
269.18915	164380.2
269.22238	25275.5
270.1925	36294.1
271.20532	187892.4
272.20767	35568.1
273.18811	24014.5
273.21857	29863.6
277.15958	16864.9
277.19534	41660.8
279.17557	30515.5
279.20941	91768.0
280.21335	22547.6
281.18951	73307.8
281.22571	78684.4
283.17053	31492.7
283.20486	198060.1
283.23877	15724.9
284.20856	46326.7
285.18369	45660.2
285.22061	71733.1
287.19922	61204.9
291.21024	53755.4
293.18906	26133.8
293.2254	52650.5
294.19479	22190.3
295.20544	44501.8
295.24091	20330.9
297.14755	16700.7
297.18222	45718.0
297.22073	116467.2
298.22522	21719.5
299.16367	27594.8
299.19888	64137.7
299.23602	46212.8
301.17947	21388.7
301.2153	96009.1
302.22125	23564.1
305.22519	68172.8
307.20404	34429.3
307.24152	39768.1
308.20908	17797.3
309.18338	32003.6
309.21988	58520.7
311.19946	29803.4
311.23557	44935.4
313.21582	23685.3
313.25345	32103.2
315.19397	96260.4
317.21069	332994.2
318.21454	93269.0
319.24045	45122.6
320.24625	20988.1
321.21964	22850.1
321.25729	44701.2
323.20035	36013.6
323.23672	156414.7
324.23953	42341.6
325.21634	20456.3
325.25317	31564.9
331.2403	34005.1
333.25821	23616.1
335.23734	49476.4
336.23993	22415.5
337.25284	23216.7
345.25476	26203.2
347.23395	28269.0
349.25348	91065.1
351.26846	40560.3
353.24475	25895.0
353.2872	20661.2
361.29211	25085.8
363.2691	45104.7
365.24429	61839.1
365.28775	33589.3
377.28482	42973.3
387.30478	33667.9
389.27771	35434.4
391.26068	28044.6
393.23416	23570.5
393.27979	22624.0
395.25558	42983.6
396.26022	21990.2
401.32272	34534.4
405.31998	100821.2
406.32001	32170.1
407.28391	18606.6
407.33557	29981.1
409.31149	27055.9
417.26968	22184.3
418.28073	21590.3
419.27264	20818.3
419.33145	480242.0
420.33392	178240.6
421.33914	64919.6
423.32315	25615.4
433.31262	106658.7
434.31369	43097.6
435.2225	15784.1
435.27325	27441.5
435.32465	82462.7
436.21927	16742.6
436.28314	24644.4
451.27148	149444.2
451.32535	555595.5
452.32736	252108.9
453.29062	480278.7
454.29056	100978.0
454.33536	69663.0
455.26263	29398.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QQ
PEPMASS=451.320174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.041; sirius atomic difference: 7C, 4H, -2O); spectral match to CCMSLIB00005467699, Dysolenticin B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QQ
SCANS=2764
ADDUCT=[M+H]+
EXACTMASS=450.312874332756
FORMULA=N/A
SPLASH=splash10-05gi-2930100000-3d148b985ec8e8ea3f41
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.14146	4105.9
50.14562	5411.5
50.36528	6434.2
50.36966	4607.3
50.3736	5321.3
53.0028	4437.7
53.03928	5564.8
55.05494	53208.1
55.23672	3800.1
55.75951	3824.3
56.30005	3901.8
57.03423	6398.3
57.07057	76636.3
58.07408	3879.4
59.0498	20213.0
60.04499	4388.9
63.29703	3677.2
67.05483	83126.1
68.05826	5669.3
69.03422	18753.3
69.0705	116757.5
69.07461	9100.0
70.0738	6142.1
71.04972	40657.9
71.08616	19832.1
73.0655	6301.0
74.09699	279431.9
74.1009	5596.7
75.10036	26783.8
79.05479	64681.1
80.05817	6384.5
80.54156	3653.9
81.06244	5394.2
81.07042	230661.9
81.07465	3889.7
82.07366	12478.1
83.04945	42474.2
83.08603	74308.7
84.08918	5574.4
85.02863	4206.4
85.06528	47844.5
85.10123	4972.9
89.05994	15534.6
91.0547	55799.9
93.0703	204672.5
93.07566	2886.1
94.07369	15918.8
95.04963	27770.1
95.08592	295300.7
95.09164	4494.8
96.05254	5026.7
96.08931	21831.1
97.06525	42166.2
97.10172	35389.0
99.04401	5386.1
99.0808	23547.6
99.0871	4123.9
101.05999	4988.8
105.03371	8309.6
105.07021	122162.5
105.07822	6066.1
106.07328	9483.3
107.04932	14975.1
107.08583	283252.5
107.09246	6402.4
108.08884	31384.6
109.06508	44854.5
109.10144	340095.7
109.10818	6273.9
110.10472	25433.3
111.04436	5478.2
111.08076	27361.2
111.11702	20327.8
113.09641	15073.6
113.84705	4525.1
117.06992	40951.4
118.07551	3601.4
119.04906	6015.1
119.08562	151470.6
119.09536	4799.6
120.0889	15039.8
121.06473	27207.6
121.09116	8359.3
121.10128	221198.3
122.10467	22329.4
123.04399	5727.5
123.08063	39856.6
123.11694	162732.4
124.12024	14067.5
125.02164	5110.3
125.06008	6364.3
125.09624	40058.1
125.13264	6438.8
127.07616	5247.2
127.11196	22075.6
129.07004	22487.7
131.08559	102158.6
132.08936	9031.2
133.06467	19627.2
133.08511	5460.1
133.08804	7110.2
133.10118	374755.9
134.10452	41610.9
135.04402	5608.5
135.08032	49869.4
135.11685	263891.6
136.12027	28117.5
137.09604	57849.7
137.13272	57330.6
138.10027	4755.7
138.1364	5988.7
139.07527	8688.9
139.11151	40054.1
140.11571	4607.8
141.07024	13272.9
141.1275	5071.0
143.08542	63113.3
144.08932	7741.5
145.0648	14029.6
145.10107	156310.4
146.10478	16935.4
147.08047	78958.0
147.11678	178326.2
148.0833	9016.7
148.1201	19695.6
149.05896	7974.2
149.09618	100575.4
149.13242	87031.9
150.09938	11043.8
150.13586	6599.3
151.03918	5709.0
151.07523	16962.5
151.11176	69875.7
151.14809	14695.5
152.1151	10061.3
153.07066	3859.2
153.09071	12505.7
153.12759	29841.2
155.08549	66575.5
155.1071	4133.1
156.08948	8013.3
157.06503	6284.0
157.10123	71114.4
158.10555	11947.7
159.08076	26263.1
159.11679	172977.7
159.1317	6257.9
160.12022	16072.6
161.05977	7553.7
161.0966	32281.8
161.13243	145576.9
162.13588	17781.1
163.07535	13932.0
163.11182	64810.9
163.14795	67326.1
164.11478	4743.4
164.15108	8157.3
165.09099	21546.0
165.12714	27721.0
166.09491	4457.6
167.08556	11196.0
167.10632	18114.9
167.14348	10709.1
169.10114	41635.1
170.1059	8755.5
171.08102	21624.1
171.11682	98918.0
172.12057	17353.7
173.06046	4902.6
173.0968	35066.1
173.13246	196977.6
174.13579	31074.4
175.07512	11988.0
175.11171	40925.2
175.13078	6543.1
175.14796	84276.7
176.1514	13449.5
177.09132	10350.7
177.12756	33494.3
177.16399	38004.4
178.13048	7418.1
179.08806	5351.8
179.10669	19038.7
179.14297	24246.7
180.40781	4671.7
181.08528	6139.6
181.10129	27593.7
181.12057	8494.1
182.10623	4954.9
183.08102	4859.7
183.11684	61763.0
184.12083	10466.5
185.09615	19697.1
185.13243	99956.7
186.13588	18215.1
187.07449	6981.2
187.11168	114471.4
187.14813	99358.1
188.11594	13428.5
188.15135	13247.2
189.0909	12473.4
189.12764	56789.7
189.16365	60715.4
190.1308	9527.3
190.16756	4568.1
191.10637	11150.0
191.14346	25363.5
191.17891	37799.0
192.1828	4412.1
193.08379	7312.4
193.10138	13814.4
193.12268	16476.2
193.15877	35306.1
194.16293	5008.3
195.08142	4924.2
195.11743	26549.8
195.13452	6251.1
196.12074	8914.6
197.09615	14023.1
197.13242	88738.9
198.13548	11586.8
199.07677	4792.5
199.11272	25037.8
199.14784	84084.4
200.15201	10667.8
201.09215	8753.8
201.12796	42718.1
201.1635	66741.2
202.13194	9239.2
202.16663	10427.1
203.10712	21259.6
203.14285	34446.1
203.1788	25140.1
204.14749	6842.1
205.12221	13960.0
205.15851	29717.2
205.1945	5344.9
207.1172	12656.9
207.13771	5357.7
207.17291	4278.4
208.12173	4529.2
209.13297	40205.6
210.13719	6139.4
211.11121	11291.2
211.14786	93528.7
212.15167	19137.5
213.09175	6028.0
213.12785	63781.0
213.16336	74911.7
214.13112	9586.0
214.1676	14942.7
215.10703	8348.7
215.14349	36552.8
215.179	34831.7
216.14697	6190.8
216.18201	5693.5
216.83594	29744.4
216.8622	7442.9
217.12175	14137.4
217.15909	22537.8
217.19507	12249.5
219.13771	10778.0
219.17386	13352.7
221.13173	16974.5
221.15422	9279.7
221.18863	5717.7
222.13661	4687.9
223.11131	11417.4
223.1483	35253.4
224.15199	8288.7
225.12845	18367.5
225.1637	49233.9
226.13112	7053.9
226.16728	8825.7
227.10635	13448.2
227.14316	38712.7
227.17937	49168.4
228.14717	4762.2
228.18338	9396.1
229.12213	13324.7
229.15884	29041.6
229.19458	18663.2
231.13759	13332.7
231.17427	23444.4
231.21103	8498.0
233.15311	9434.5
233.19077	8409.5
235.14877	20160.5
237.1291	4995.5
237.16315	31862.5
238.16823	7658.2
239.1053	5756.8
239.14406	24469.2
239.17906	36918.7
240.18382	7990.5
241.12224	7820.8
241.1593	25925.7
241.19484	44156.5
242.16216	6788.4
242.19794	10516.2
243.1378	12948.7
243.17366	15167.2
243.21092	28378.1
245.15417	9137.7
245.1898	8572.0
247.14555	6542.3
247.17145	8199.3
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250.16806	4949.1
251.14438	8744.9
251.17909	31593.7
252.183	7890.1
253.15991	12999.8
253.1946	104724.9
254.16536	7501.5
254.1983	29177.0
255.13734	10265.9
255.17398	22818.9
255.21011	52126.7
256.18237	5646.1
256.21481	11378.7
257.15375	10225.4
257.18994	20845.4
257.2254	12397.2
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259.20532	19932.5
261.16116	9243.7
261.21921	6565.0
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264.18442	6041.0
265.15845	11415.5
265.19482	38148.4
266.19897	7399.8
267.14041	7990.4
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267.21051	38242.0
268.17911	7032.5
268.21161	6573.0
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269.18936	42084.0
269.22467	11797.9
270.1926	10330.9
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272.21091	7103.5
273.18716	8060.2
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277.19431	10626.0
279.13925	6627.5
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279.21091	15265.3
281.15643	7306.6
281.18942	25013.4
281.22604	17580.5
282.19321	6412.3
282.22943	6344.2
283.16861	14905.6
283.20563	48088.4
283.2395	6261.7
284.20908	13757.4
285.15244	5112.5
285.18524	18410.2
285.22052	12668.7
287.20212	8093.0
291.21033	11881.6
293.18924	8030.9
293.22403	8005.3
295.16934	6147.5
295.20508	10632.4
295.24152	6724.8
297.14893	13446.1
297.18402	12393.0
297.2196	7781.7
299.1658	5979.8
299.20029	117375.3
299.23233	3796.1
300.2041	24385.0
301.14447	6288.8
301.18048	5169.3
301.21692	19672.2
303.20248	5401.8
303.33026	9494.2
305.22705	13519.1
306.42148	4703.0
307.20453	7865.0
307.24121	9352.6
309.18591	8728.6
309.22006	9013.2
309.25732	5553.1
311.20151	7058.1
311.23761	9750.2
313.21582	7935.3
315.15988	5393.1
315.19614	33709.5
315.23291	6192.0
316.1998	7532.7
317.21182	25177.1
318.21396	5531.5
319.242	10740.9
320.24789	4294.6
321.18405	6948.6
321.25723	11169.6
323.20047	6401.4
323.23666	27816.4
325.21463	9561.9
325.25412	5623.6
331.19464	4584.8
335.23645	9757.2
339.19226	5363.6
347.27722	5204.6
349.25281	8819.1
350.30389	25135.5
353.24783	14026.8
354.25031	4797.9
363.26871	9827.4
365.24298	7997.1
365.28687	7420.8
377.24316	5909.8
379.26163	10987.4
383.29715	5746.4
387.30609	11270.5
388.30621	6874.3
389.32333	6909.6
391.2579	6713.4
391.30661	6809.3
392.26102	4230.5
395.25027	5526.2
397.25662	7973.2
397.31046	102705.5
398.31305	22651.4
405.31906	33227.2
406.32043	8499.5
407.2919	19923.1
407.3345	15602.5
408.29248	7060.6
411.32361	6851.8
415.29984	11493.4
417.32404	8151.1
419.33261	58176.2
420.33423	22152.3
421.34607	7810.8
423.32767	7526.8
425.33936	9663.1
433.3154	34979.6
434.31155	12548.2
435.33459	32382.1
451.27167	40882.1
451.31717	122546.4
452.33325	57982.6
453.29276	85902.4
453.36896	75753.6
454.29895	17838.0
454.37845	19504.8
455.26169	9045.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QR
PEPMASS=451.320147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0409; sirius atomic difference: 7C, 4H, -2O); spectral match to CCMSLIB00005467699, Dysolenticin B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QR
SCANS=2765
ADDUCT=[M+H]+
EXACTMASS=450.31284727014304
FORMULA=N/A
SPLASH=splash10-0kgd-0930100000-f9dfec284557e68a7298
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05463	8274.7
79.22354	2788.6
81.07041	39016.5
81.91706	2985.1
83.08598	12488.6
84.02876	2725.1
90.97752	2943.5
91.05466	12211.4
93.07024	37060.8
95.04986	3870.2
95.08592	140053.8
97.06499	4010.4
97.1016	6118.6
105.07014	50732.2
107.08582	82223.2
107.09264	6181.1
109.09396	5484.8
109.10143	111922.8
111.08099	3614.3
111.11741	4656.6
117.07	6209.6
119.08565	124759.5
121.10131	113457.4
123.11691	32075.6
129.07011	5996.9
131.08543	44396.1
133.06552	3506.1
133.10117	71457.5
135.11665	72958.9
137.13271	12239.0
143.08554	30700.0
145.10106	122241.7
147.1167	48981.0
149.13226	38861.4
151.07549	5061.0
152.81619	2880.3
155.08533	14530.5
156.09328	7256.8
157.10104	63564.9
159.08015	5230.3
159.11659	144965.6
161.09608	6602.1
161.13226	62012.3
163.07561	7338.8
163.14793	89559.5
167.06995	4236.6
169.10085	19368.3
170.10864	7093.1
171.11662	59935.3
173.13237	109376.5
175.07552	3416.1
175.11221	8713.0
175.14783	55889.1
177.09163	3410.0
177.1282	4944.7
177.16351	43871.3
179.14259	6899.3
181.10117	5780.6
183.11696	28591.4
185.13225	81295.8
187.11218	12560.8
187.14796	267697.8
189.12747	11817.8
189.16353	85704.5
191.10625	4122.2
191.14285	5829.3
191.1792	202495.1
195.1167	7078.5
197.13225	61732.5
199.112	10523.1
199.1479	79706.5
201.08963	4234.1
201.12747	31990.9
201.16357	80499.5
203.10721	4366.9
203.14276	13075.1
203.17923	82652.5
205.12253	7820.5
205.15863	14477.2
205.19543	18013.8
207.1743	18605.2
209.13248	10843.7
211.14818	24975.8
213.12868	7766.7
213.16362	68696.8
213.18393	3906.1
215.14313	62446.1
215.17871	45138.1
217.1236	5673.1
217.1586	13325.9
217.19536	9556.2
219.13777	8863.4
221.15286	4103.8
223.14833	9932.5
225.12776	6247.9
225.16356	22811.2
227.14278	6121.8
227.1794	23106.7
229.1225	10994.8
229.15901	10703.2
229.19482	15230.5
231.13742	8852.6
231.17471	11307.1
233.11679	4887.5
233.15266	14872.7
235.14891	5615.6
237.1642	10352.1
239.17998	11881.5
241.15852	9468.8
241.19594	5677.7
243.13782	26454.5
243.17354	16925.1
245.1537	17490.2
247.13303	14039.3
247.16937	6724.0
249.16455	8125.6
251.17941	10371.5
253.15717	3926.0
253.19492	11640.2
255.21046	7335.4
257.15393	8807.8
257.19113	3445.5
259.13242	5941.8
261.14804	27527.3
263.17993	4078.0
265.19507	5039.1
267.17395	3755.9
267.21039	5257.1
269.18948	4033.3
271.16779	5225.5
273.14917	6474.6
273.18219	3947.6
277.19513	10598.4
279.20862	4919.2
281.22632	9432.1
287.1651	7350.6
291.21027	12375.5
293.22739	7911.3
295.17081	5155.7
295.2038	6052.1
297.18387	4353.7
299.2388	4400.3
303.20795	5603.9
305.22726	5772.2
309.22131	9246.2
313.17999	7713.2
314.84805	3962.0
315.19327	4005.6
321.22083	6801.4
323.20102	9625.6
323.23715	5483.4
331.23981	5829.0
337.21686	20239.5
341.21146	12259.6
345.25687	5602.5
349.21545	6981.9
355.22614	29236.2
365.24445	4731.9
367.22662	19246.7
377.32028	7379.1
387.30472	42025.6
389.32065	7572.4
395.25952	3808.4
405.3143	57814.7
407.33023	9119.5
415.29919	3356.8
421.13702	3641.0
423.32709	7602.3
433.31	105007.3
447.34106	5054.6
451.32019	191550.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QS
PEPMASS=451.32077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0416; sirius atomic difference: 7C, 4H, -2O); spectral match to CCMSLIB00005467699, Dysolenticin B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QS
SCANS=2766
ADDUCT=[M+H]+
EXACTMASS=450.313470263672
FORMULA=N/A
SPLASH=splash10-0pvr-1931200000-bf445a386936f143ae49
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05405	14692.9
69.03344	2929.7
69.06971	13196.9
69.07183	2350.2
70.39511	3061.6
72.99883	2601.1
79.05401	11785.5
81.06965	26625.9
82.05486	2768.2
83.04896	3440.7
83.08531	7838.8
83.78964	2728.5
85.0645	2624.2
89.78092	2588.1
91.05403	14508.2
91.05706	2278.1
93.06968	27951.2
95.04918	5833.6
95.0853	31832.1
97.06456	6503.6
97.10129	2416.7
99.08047	3178.4
105.06964	41705.0
107.04898	4070.2
107.08529	42781.8
109.0645	5354.6
109.10096	63860.4
111.08002	3427.9
111.9957	2501.8
117.06969	10025.9
119.08531	53683.0
121.02856	3077.0
121.06065	3058.7
121.0646	42235.4
121.101	35576.4
123.08028	5923.6
123.11662	18946.7
125.09598	11687.1
127.11166	2706.5
128.06183	5216.0
129.06976	13098.2
131.0854	32917.6
133.06476	3393.4
133.10104	40365.5
135.08014	3986.9
135.1122	3108.0
135.11668	31109.1
137.09637	4141.6
137.1326	5209.3
141.03413	5379.9
141.06969	3242.1
142.07748	7217.5
143.0854	33337.1
144.0934	5254.2
145.10104	63941.9
147.11661	28342.8
149.13242	14278.5
151.11159	3656.8
155.08548	9608.0
156.09328	8957.6
157.09467	3163.3
157.10107	46837.7
158.1091	5749.6
159.11673	48857.3
161.09618	4209.2
161.13234	19190.6
163.11153	3724.4
163.14865	4405.6
165.07065	3339.7
167.08546	4272.2
169.10109	37191.0
169.55084	2583.5
170.10893	20946.3
171.11676	41403.9
172.1245	5186.4
173.13242	31213.6
173.47943	9393.9
173.48799	5657.4
174.14001	3372.6
175.1116	5189.0
175.14809	25208.3
177.12758	3559.6
179.08495	4176.7
181.1012	13162.0
182.10924	5553.4
183.11673	49002.3
184.12433	5076.3
185.13246	57248.7
187.14804	43312.9
189.12729	4420.7
189.16362	8747.6
191.14284	3676.5
193.10107	5285.6
194.10934	3629.4
195.11681	17026.7
196.12502	5830.0
197.13255	17219.5
198.14012	4081.4
199.11223	3660.4
199.14819	21827.2
201.12744	6153.1
201.16359	14582.6
202.06706	185.6
202.0777	4190.2
203.14326	6247.4
203.17906	4109.2
205.15909	3733.2
207.11673	8283.2
208.12466	4056.5
209.13251	26414.8
210.14027	5517.4
211.14809	25483.1
212.15546	4085.3
213.12694	6196.5
213.16389	17636.1
215.14285	4933.8
215.17953	6070.2
217.15883	4017.7
220.12509	3290.3
221.13278	6076.5
222.14044	4408.4
223.14815	16896.7
225.12778	3496.9
225.16368	22961.3
226.17239	3249.7
227.1433	4929.5
227.17981	8666.6
229.15878	4518.9
231.17433	4699.7
233.13277	3672.5
235.14856	7905.1
236.15575	4142.5
237.16364	16504.2
238.1718	4495.8
239.1424	4225.7
239.17947	15650.3
241.19496	8571.5
243.17439	7263.7
247.14836	5605.7
249.16373	9812.5
251.17929	14648.9
252.1873	3524.8
253.19507	12637.8
255.20998	6442.4
259.94977	2897.8
263.17957	9266.2
265.19553	14902.6
267.21082	4224.1
269.18985	6343.2
271.16891	4755.7
271.20505	4832.9
275.17947	5369.5
277.1951	8755.7
278.20306	3427.8
279.21091	11228.0
280.21765	5829.1
281.18991	6636.5
281.22641	7689.8
283.20602	5275.9
289.19553	3565.0
291.21127	8234.8
293.22684	5607.1
295.20557	3991.5
305.22656	6139.8
307.20584	4809.5
307.2421	7161.0
317.22733	3222.6
319.24167	5624.2
321.25836	7213.0
323.2366	4266.5
329.21078	3464.0
334.26511	2971.6
335.23795	3103.1
345.2562	3853.0
347.27374	36976.8
349.28995	11968.8
361.25186	4136.6
363.26892	3250.6
365.28433	70555.2
365.30896	5265.8
375.26926	5881.6
387.30441	7113.7
389.32175	3734.0
393.27939	32052.6
405.31567	41927.5
407.33157	9324.1
409.31155	2921.5
415.29895	2925.2
423.32632	29677.4
433.3107	25756.0
451.1713	12577.0
451.24646	3972.0
451.26529	4667.5
451.32111	159084.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QT
PEPMASS=451.32074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0415; sirius atomic difference: 7C, 4H, -2O); spectral match to CCMSLIB00005467699, Dysolenticin B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QT
SCANS=2767
ADDUCT=[M+H]+
EXACTMASS=450.313439746094
FORMULA=N/A
SPLASH=splash10-0a4i-1920200000-5d3d61b3002b67511d7c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05409	24103.1
68.52042	2555.9
69.03334	8901.9
69.06978	10513.3
79.05409	10288.0
79.05638	2842.9
81.06973	33875.1
83.04907	3568.2
83.08545	5464.2
91.05406	17408.8
93.06971	27229.3
95.04894	10294.0
95.08539	42908.9
97.06456	11102.8
97.10133	4588.9
105.06975	38146.5
107.04935	4281.5
107.08537	46311.1
109.06454	8005.2
109.10105	79005.0
111.08062	5170.6
117.0697	9130.4
119.08131	3222.9
119.0854	55907.0
121.02866	3485.2
121.0647	42093.7
121.1011	37403.2
123.08029	8460.2
123.11668	14512.5
125.096	18790.7
128.06203	4001.0
129.06987	10040.8
131.08537	32189.3
133.0649	4329.1
133.10106	38796.0
135.08023	8271.6
135.11674	25523.4
137.13245	5075.3
139.03877	3136.4
141.03384	12788.8
142.07761	7468.5
143.08545	32709.0
144.09323	8526.0
145.10109	59601.8
147.0804	3773.5
147.11676	29309.3
149.09619	5481.1
149.13251	11943.8
149.66995	2352.3
155.08546	9569.0
156.0932	9599.3
157.09496	4089.7
157.10112	51037.0
157.51735	2630.8
158.10907	5203.4
159.0804	5081.4
159.11679	50742.3
161.09634	6582.4
161.13239	18888.9
163.11156	8176.0
163.14847	5095.0
165.06941	3398.5
167.08569	5278.2
168.09367	6253.1
169.10117	22526.4
170.10907	13940.4
171.11684	43467.2
172.12456	3099.8
173.09619	3423.6
173.1257	3057.7
173.13243	43705.2
173.48424	8606.4
175.14803	14553.7
177.12759	5130.6
181.1011	6887.7
182.10921	4764.3
183.11688	48011.9
185.12411	3139.3
185.13251	50368.8
187.14809	31284.8
189.12775	6633.4
189.16379	9301.0
193.10136	4368.2
195.11687	14612.3
197.13248	21381.6
198.14023	3536.5
199.1118	3255.6
199.14809	31950.3
201.12738	23352.6
201.1638	12863.5
202.0777	4314.2
203.1433	5359.5
203.17969	5137.8
207.11665	7620.7
209.13264	15198.8
210.1403	4056.3
211.11235	3284.5
211.14827	23359.3
212.15584	2834.1
213.16411	10862.0
215.14346	4501.4
215.17979	4725.3
217.19472	3540.3
221.13268	9872.5
223.14825	19216.2
225.16373	10998.1
227.14351	3101.4
227.17993	6024.4
229.19592	4881.4
235.14827	7278.4
237.16386	14399.2
239.17961	12199.2
241.19518	5066.9
243.17458	4139.7
245.18941	3052.3
247.14827	4759.9
249.16475	4318.5
251.17984	8322.9
253.19533	10462.8
255.21027	2917.6
257.19003	2667.0
261.16339	2837.4
263.1799	7601.0
265.19501	13542.2
267.17352	2345.6
267.21085	9302.2
269.18973	5073.8
275.17978	4466.3
277.19528	7832.4
278.20364	3222.0
279.21054	7492.4
280.21927	5628.4
281.1897	4205.5
281.2269	6070.3
283.20566	13102.4
291.21112	5656.3
293.22723	6093.5
301.1073	3514.7
305.22705	2919.5
307.24237	3418.2
309.25769	5201.2
312.35974	2618.1
317.22852	3211.8
319.24277	4353.2
321.22342	4315.3
321.25769	9808.4
323.23688	2891.2
325.25323	5858.4
329.2121	4424.3
335.23688	2713.4
347.27347	8154.3
349.25244	3774.3
355.22675	3212.2
365.28424	4247.4
375.2695	2868.0
387.30493	12472.0
389.32147	8850.7
395.25769	3906.2
405.31552	95435.6
407.3309	14540.8
415.29984	12728.9
423.32608	20665.5
433.27753	2998.7
433.31021	45227.3
451.17355	3775.2
451.21115	2844.3
451.24783	8652.5
451.3208	122715.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QU
PEPMASS=451.321238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.042; sirius atomic difference: 7C, 4H, -2O; buddy atomic difference: 7C, 4H, -2O); spectral match to CCMSLIB00005467699, Dysolenticin B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QU
SCANS=2768
ADDUCT=[M+H]+
EXACTMASS=450.313937552999
FORMULA=N/A
SPLASH=splash10-06ea-1940000000-84e63be200681ba58a1d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.01559	3213.6
55.01843	5233.5
55.05495	54404.7
55.91238	3515.6
57.07059	28421.8
64.06729	15603.9
64.07085	38183.1
67.05492	46777.6
68.03281	3550.0
69.03418	8691.9
69.07056	107603.1
71.04984	27034.1
71.08593	3928.7
77.03907	5865.1
79.05473	25515.5
81.07046	126558.7
83.04976	24699.1
83.08605	82091.7
85.06523	15750.5
91.05432	30257.6
92.13939	3099.6
93.06455	4859.0
93.07034	117568.8
94.07362	6060.4
95.0498	6668.2
95.08601	242983.7
96.08945	16009.8
97.06536	25918.7
97.10161	53997.6
99.08087	22043.4
105.0703	126105.5
106.07358	6712.3
107.08593	276897.6
108.08897	27271.5
109.06522	18062.3
109.1015	247194.9
110.10489	8285.7
111.0439	4287.1
111.0809	26233.0
111.11701	6770.6
113.09658	7614.4
117.07016	16235.2
119.08576	271396.4
120.08907	30066.6
121.06512	9273.5
121.10145	267081.2
122.10504	30242.8
123.0807	50964.4
123.117	110263.7
123.67669	3348.8
124.12058	7522.6
125.05979	5326.5
125.09644	36192.9
127.1123	3918.9
128.06172	4209.6
129.06949	7742.2
131.08571	105675.4
132.08902	7190.7
133.06482	4628.9
133.10136	306169.3
134.10471	37276.7
135.08057	44905.6
135.11697	162509.1
136.1203	21148.9
137.09613	58187.1
137.13275	33578.6
139.07565	7996.8
139.11176	16723.4
143.08549	54616.9
145.10127	204538.5
146.1044	25589.3
147.08044	23101.0
147.11694	236626.4
148.12029	40100.2
149.09633	51876.2
149.1326	113327.5
150.13589	8313.5
151.07561	23883.3
151.11209	34396.6
151.14828	6566.0
153.09093	29289.1
153.12769	4484.6
155.08586	7510.7
156.09277	4539.4
157.1013	119835.5
158.10599	7073.1
159.08067	14137.7
159.1169	221245.0
160.12027	36569.4
161.09637	47291.7
161.13261	207234.5
162.13588	28462.8
163.07529	7930.7
163.11183	44788.1
163.14838	76785.9
164.15201	5447.5
165.09164	26215.6
165.12733	23297.2
167.10669	7228.6
167.14368	4425.8
169.10147	47158.5
171.11676	122777.2
172.1208	16504.3
173.09621	24168.4
173.13252	237061.7
174.13646	28259.3
175.07524	4338.7
175.11201	67836.6
175.14827	162112.7
176.15193	32635.6
177.09151	5879.2
177.12805	38359.7
177.16418	46989.5
178.1678	5550.8
179.10664	32820.2
179.14336	24941.1
180.14735	4262.0
181.10191	6561.7
181.12268	8594.5
183.11671	70160.5
184.12239	6533.8
185.09727	5781.6
185.13264	195894.6
186.13625	40015.5
187.11293	28920.9
187.14833	240440.2
188.15161	46603.9
189.09134	3945.6
189.12762	76757.6
189.16385	112864.0
190.13129	13961.1
190.16701	8418.5
191.10657	13378.1
191.1432	106753.0
191.17947	14328.8
192.14651	23917.7
193.123	8737.1
193.15875	23923.9
195.11697	25934.4
195.13347	3514.4
196.12103	4192.9
197.13255	78248.3
198.13605	16966.6
199.11107	7553.6
199.14828	167015.5
200.15173	29914.7
201.12755	45447.6
201.16396	154269.8
202.13098	15482.6
202.16748	41785.8
203.10747	8716.0
203.1431	92929.9
203.17972	62778.6
204.14635	15957.5
204.18314	4332.4
205.12257	17408.6
205.15898	59977.2
205.19577	4364.1
206.16237	14557.3
207.13777	8716.0
209.13292	34526.9
211.11328	4396.2
211.14827	66653.8
212.15271	18991.7
213.12834	17258.1
213.16396	145231.7
213.18359	7187.8
214.16743	34312.2
215.14549	59995.2
215.17952	265022.6
216.14754	8295.2
216.18282	65509.8
217.12395	12737.1
217.15883	133057.4
217.19324	25885.4
218.1627	30087.1
219.13864	7844.1
219.17497	32539.6
220.17735	4505.2
221.13287	18774.2
221.15356	6172.0
222.1376	4130.9
223.14864	29472.1
224.15198	8407.4
225.12811	4636.3
225.16376	60569.6
226.16846	17226.0
227.14308	17203.7
227.17908	76635.5
228.18315	17898.6
229.15871	32848.3
229.19505	43881.0
230.19772	6317.5
231.13849	24820.0
231.17447	33398.8
232.17796	5901.2
233.13232	5078.1
233.15411	17863.3
233.1922	5135.6
235.14841	20068.3
237.16368	37686.0
238.16884	15604.5
239.14211	8064.9
239.17902	53201.3
240.1848	5631.7
241.15904	7791.8
241.19545	35540.2
242.1993	6657.4
243.13914	4726.4
243.17412	29835.5
243.21283	6147.7
244.17865	5890.4
245.15366	15569.3
245.1902	20747.4
247.14877	5766.0
249.16411	18607.2
250.16795	8125.7
251.17897	42805.4
252.18529	6896.7
253.16031	6236.9
253.19498	70499.8
254.19865	27983.8
255.17426	22834.2
255.21075	22801.8
256.21512	6055.4
257.1546	7760.1
257.18927	25501.5
259.16956	16078.1
263.17938	25537.2
264.18256	7727.9
265.19482	45256.7
266.19946	8816.4
267.17798	9920.5
267.21078	44413.8
268.21573	7274.1
269.18948	30046.3
269.22577	17972.7
270.1944	4644.6
271.16888	6715.8
271.20563	8884.3
273.18591	6771.4
275.17853	8126.8
277.19479	22349.3
278.1994	5611.9
279.21133	25373.9
280.21582	6278.8
281.19049	14011.4
281.22552	19854.2
283.17542	5522.6
283.20502	37255.5
284.2095	7390.4
285.18436	4988.4
285.21988	5441.6
289.19431	8860.1
291.17743	3994.7
291.21121	18406.5
292.21512	7309.5
293.19223	7459.8
293.22641	24909.0
294.22815	8143.0
295.17197	4613.9
295.20676	6014.6
296.24335	4145.1
297.18643	6600.7
297.22061	17514.7
299.20096	23158.7
303.21033	15714.2
305.22455	15112.0
307.20752	7186.3
307.24146	15680.8
309.18542	4812.6
309.22156	13808.1
311.20331	4953.2
311.23682	15672.9
313.21622	7712.6
317.22672	24788.3
318.23032	7513.0
319.24194	67699.1
320.24435	25435.2
321.22119	15124.4
321.2565	8423.4
322.22665	5532.4
323.20255	6473.3
323.23795	6415.1
331.24213	15529.0
332.24646	6726.9
333.22083	5535.3
333.25806	8861.6
334.22473	4412.6
334.26315	4430.6
335.23776	19885.2
337.21716	10483.8
337.25317	21748.6
338.2579	5201.9
339.23145	7856.6
345.25662	8552.9
347.23645	7487.8
347.27505	8181.1
349.2522	20979.4
350.25723	7885.7
351.22949	12859.0
353.24768	7022.7
361.25201	5773.5
363.22958	14656.8
363.26932	18616.4
364.27435	7502.1
365.246	48739.9
366.25122	21122.0
367.263	7277.5
377.24762	14472.5
379.26135	6012.4
381.24176	7832.2
387.30472	53964.4
388.3089	30244.1
389.32062	5258.3
393.27225	5701.9
393.31769	7182.4
405.31546	188080.3
406.31818	130001.3
407.32935	13795.7
415.30093	6706.4
417.31354	7059.9
433.31052	58395.0
434.31332	34765.0
435.32751	26539.5
451.31995	39410.4
452.32523	26782.8
453.33536	29256.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QV
PEPMASS=451.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0608; sirius atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QV
SCANS=2769
ADDUCT=[M+H]+
EXACTMASS=450.3327
FORMULA=N/A
SPLASH=splash10-0532-3931100000-35f044a608fb2208261a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.86882	1067.8
54.8191	933.3
55.05478	16702.3
57.03396	1277.3
57.07044	4693.0
58.91235	1079.8
59.04964	1839.2
61.81754	964.8
63.12474	1133.7
67.05474	10828.7
69.03384	1759.5
69.0702	18740.1
71.04955	5041.8
71.08593	1361.9
72.08095	1588.7
76.03951	4851.8
79.05448	6966.1
81.0701	39550.8
82.07333	2113.1
83.04929	3051.5
83.08576	22612.4
84.08077	1330.8
84.08914	1597.7
85.06506	15346.6
86.09669	1672.0
87.04439	1948.8
89.05953	2229.5
91.05423	5479.5
93.06989	19638.9
94.07369	2168.1
95.0492	5143.8
95.07968	1884.8
95.08557	38849.9
96.08891	5892.9
97.06518	9326.7
97.10135	4783.2
99.04391	2330.0
99.08035	11420.3
101.05973	6140.3
105.07001	19360.1
106.07367	2205.6
107.04944	1491.1
107.08576	26591.3
108.08115	1425.0
108.0888	2402.3
109.06484	2443.0
109.10133	39040.6
110.07122	1328.7
110.10463	2771.9
111.08038	7068.5
111.11678	1934.5
113.096	5728.3
113.89619	1152.4
115.07533	1739.0
119.08569	20566.2
120.08887	2347.2
121.06507	6018.0
121.10117	22190.4
122.10457	2702.7
123.08041	7451.0
123.11682	10781.2
124.11983	1619.9
125.09596	13093.1
125.17614	1240.1
126.09159	16473.1
127.07505	1375.0
127.11171	8619.1
129.06992	2485.7
131.08562	12864.4
132.01163	1419.4
133.10118	20368.2
134.10442	1888.9
135.08029	9597.5
135.11699	14034.9
136.121	1289.5
137.05942	1285.9
137.09619	5995.4
137.1326	2805.4
139.07687	1237.8
139.11165	5421.0
141.09085	4922.2
143.08601	8726.9
143.10641	7189.1
145.10114	23369.5
146.10461	5003.3
147.08115	1292.0
147.1167	23918.7
148.08504	1318.1
148.12059	4462.9
149.09631	10043.2
149.13258	12505.3
150.09088	1995.0
150.13586	1477.5
151.07518	2435.8
151.112	6085.0
153.09125	6719.5
155.07011	1791.8
155.08517	2311.5
155.10629	2297.1
156.0775	1549.2
157.08891	2012.7
157.10123	22213.7
158.10551	1708.0
159.08015	2141.1
159.11702	24882.8
160.12068	6117.7
161.09642	7561.2
161.13254	17378.3
162.13553	1819.3
163.07614	1323.4
163.11188	7784.8
163.14832	2768.7
165.09113	2788.7
165.12779	2925.3
166.13113	1902.6
167.10681	1645.4
168.10181	4775.8
169.08714	1365.5
169.10129	7270.6
170.12619	1342.0
171.11629	16134.2
172.1194	4278.1
173.0956	2484.3
173.13292	16930.7
175.11192	7214.8
175.14795	7154.3
177.12798	2607.9
177.16541	1612.4
179.1066	1808.8
180.10164	8117.9
181.08621	2457.7
181.10181	1999.2
181.12238	2056.8
182.10692	1461.5
183.11673	8298.9
184.12027	2033.0
185.09625	2031.2
185.13234	10944.7
186.13608	2991.3
187.11081	2611.6
187.14816	10108.8
189.12723	2555.5
189.16342	2537.7
191.10593	1660.7
193.12228	2509.2
194.04762	2201.7
195.06389	1276.7
195.11613	3028.7
197.13254	11580.7
198.13531	2682.8
199.11168	1783.0
199.1478	14713.6
200.15134	2666.3
201.12718	5911.6
201.16359	8301.0
202.16721	2604.1
203.14304	6447.4
203.17979	1913.8
204.14525	1143.7
205.12291	1984.1
205.15875	1989.8
207.11844	1454.8
209.13231	6936.1
211.14835	14333.4
212.15253	2330.1
213.12802	2378.6
213.16431	8769.9
214.16701	2410.9
215.14383	6677.0
215.17946	5612.1
216.14778	1761.8
216.18387	1357.5
217.15997	1706.0
219.13658	4180.6
221.15456	1545.3
223.14775	5194.1
223.28577	1395.7
224.15266	2055.5
225.16341	9819.2
227.14354	5797.2
227.17944	2300.9
229.15837	7585.7
231.17442	2833.1
233.15469	1752.4
235.14906	1618.4
237.1646	1782.4
239.17938	7547.5
241.19469	2474.8
243.17409	2241.5
245.15269	1440.3
245.18742	2088.6
247.16972	2630.9
251.1794	11136.0
252.18475	2662.8
253.19501	12125.8
254.19865	2646.7
255.17532	1430.7
255.21098	5034.7
257.18924	1274.3
263.17914	2834.7
265.1954	1698.4
267.11203	2314.8
267.17429	6213.3
267.20889	5208.2
269.18979	7479.1
270.19202	2901.2
271.20529	13386.8
277.17911	1444.3
279.20999	2408.9
281.19321	1387.1
281.22665	5342.1
282.23273	1675.0
283.20413	1565.9
287.19992	8779.1
288.20309	2271.1
288.2359	1488.8
297.21878	5192.2
299.20123	1592.2
299.23596	1733.0
301.21695	1809.5
305.22528	2257.1
307.24194	1704.2
315.23077	2418.1
323.23602	7321.5
324.23962	2072.9
327.13391	2074.2
341.2475	7101.2
342.24985	1871.8
353.24728	2272.4
354.25018	1612.7
355.26294	2378.5
359.25946	2070.9
361.28833	5989.7
369.20215	1508.7
371.25766	1823.9
378.28976	2622.7
379.26852	2675.9
379.30252	20353.5
380.30307	6207.7
389.66608	1958.6
396.29834	8264.6
397.31284	32228.3
398.31503	13446.6
401.81723	1397.3
414.26437	1731.2
414.31442	3309.2
415.32376	25277.3
416.32339	7777.3
432.27951	1806.0
433.33661	9180.0
434.33478	1538.8
447.34637	8830.1
448.3497	2501.3
451.22223	6249.9
451.27774	11081.7
452.26065	16575.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QW
PEPMASS=451.339376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0602; sirius atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QW
SCANS=2770
ADDUCT=[M+H]+
EXACTMASS=450.3320756345741
FORMULA=N/A
SPLASH=splash10-052b-4942100000-0c8598185bf04168450b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.26184	1293.9
53.37452	1059.2
54.55411	1208.2
55.01838	1346.2
55.05507	6274.9
57.03422	1446.6
59.04972	1247.2
60.04511	1415.8
62.06081	1188.4
67.05457	13908.4
69.03435	5167.4
69.07016	21071.9
70.06536	23079.2
71.04247	1054.5
71.04933	10680.1
71.06921	1217.5
71.08623	2800.2
72.08101	15281.4
72.08995	1057.2
73.06522	1274.8
74.06078	1910.4
74.5685	1248.2
79.05436	12098.4
81.03418	1615.5
81.06551	4155.4
81.06997	83055.5
82.07378	5269.2
82.60249	1495.7
83.04955	4632.2
83.08556	11549.8
84.04443	10274.7
84.08083	16673.2
85.02892	1382.3
85.0649	14088.4
86.09651	31218.0
87.04483	1910.6
91.05509	7665.7
93.06979	24848.1
95.04986	5613.7
95.08549	43786.3
95.80776	1505.8
96.08974	2032.0
97.06487	11539.8
97.10223	6307.8
99.0451	5842.4
99.07439	6882.3
99.08037	120807.5
100.08484	8662.3
101.06059	2854.2
104.10795	1405.2
105.06977	19798.5
107.04907	12029.9
107.08552	39743.3
108.08936	2396.9
109.0649	10309.7
109.10118	50311.3
110.07235	5625.4
110.10569	6074.3
111.04504	2396.7
111.08052	14807.7
113.0608	2808.2
113.09724	8823.8
115.07646	6943.0
115.08778	1405.3
115.5894	1238.9
116.07164	2868.6
117.07092	4900.5
118.08708	1706.9
119.08561	25631.2
120.08091	30766.8
121.06631	6269.3
121.08537	1705.1
121.10125	27067.6
122.02837	3177.5
122.07238	5581.8
122.10611	1729.8
123.0441	10086.4
123.08037	13570.5
123.11682	12409.9
124.07715	5391.8
125.06124	2631.4
125.09631	25630.7
126.02349	14876.2
127.07652	2707.1
127.11333	13706.0
128.11661	1980.9
129.09268	9515.3
129.1026	3888.8
130.08775	2507.0
131.08594	15608.8
132.01282	2243.3
132.08	1611.5
132.08925	1388.7
133.06664	8291.2
133.10115	25254.6
135.04471	1424.7
135.08066	9602.8
135.11694	23131.3
136.07703	3065.9
136.12225	2354.0
137.06021	16975.2
137.0981	8949.5
138.10123	1418.1
139.04074	1595.2
139.05232	1689.0
139.07709	6470.4
139.11368	5474.2
141.09238	2704.3
143.08746	11410.4
143.10861	7241.4
143.1189	1534.6
145.09087	3581.0
145.10112	32376.1
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147.04541	1656.4
147.08054	9204.2
147.11697	23679.2
148.1216	2119.1
149.06047	2031.9
149.09787	9003.6
149.1328	15151.5
151.07741	5850.5
151.11362	8430.8
153.05577	1964.3
153.092	3155.9
153.12825	1279.6
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156.07829	2250.6
157.101	20356.9
159.08168	1882.5
159.10474	2606.4
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161.09776	8745.8
161.13235	20675.2
162.13754	2568.3
163.07701	6412.3
163.11375	7896.7
163.15036	5638.6
163.81818	1255.7
165.05624	1783.1
165.09253	4691.8
165.10408	5779.1
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166.08736	3925.6
167.00371	1392.2
167.0715	1735.2
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169.10355	12614.0
171.11674	18711.9
173.09837	2529.3
173.11942	3072.0
173.13487	16182.8
174.13777	1462.3
175.07739	2280.2
175.09897	2805.0
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175.1483	10438.4
177.0564	1761.3
177.09213	1754.2
177.13049	6384.5
177.16612	1615.2
179.07204	1909.2
179.10901	6050.2
179.14366	1484.5
180.10214	14750.1
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181.10231	1844.2
183.1048	1863.8
183.11642	10449.8
185.09799	3018.6
185.13547	13969.7
187.11452	6359.7
187.14807	15071.0
189.0936	2379.9
189.1292	3087.0
189.16551	2968.9
191.03653	6714.2
191.10851	1813.8
191.14471	3161.3
193.10068	1526.4
193.12456	3136.3
195.11958	4830.5
197.09866	1419.2
197.13272	17191.1
197.71721	1586.5
199.11354	2445.0
199.14836	18518.3
200.15498	1825.0
201.12856	2868.0
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205.12357	1402.6
207.11809	1950.1
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209.13391	10023.6
211.09428	6564.0
211.11484	6629.3
211.1516	15957.2
212.15477	1686.2
213.12764	5386.6
213.16345	14863.5
214.16922	2542.2
215.14536	5829.4
215.18277	5801.0
217.16205	5449.3
219.15295	5755.2
223.15059	6451.4
225.13014	2137.1
225.1673	6406.5
226.16788	2081.3
227.18274	8364.7
228.18512	1783.0
229.16052	5427.4
231.17807	2815.6
233.1544	1472.5
237.16769	6124.5
239.08632	1982.8
239.14502	2142.1
239.18242	9055.3
241.16075	2923.7
241.19655	2964.6
243.1433	1542.9
243.17775	5105.7
245.19214	2735.7
247.14772	2053.7
249.16614	2064.5
250.17053	1888.9
251.17938	12830.0
252.18651	5340.4
253.16983	2942.6
253.19473	59704.0
254.20233	14561.6
255.17981	2042.5
255.18634	2444.8
255.2101	15794.9
256.21762	2683.7
257.1918	4453.2
258.19653	1745.1
259.17297	1879.1
263.18094	2574.7
265.19791	7606.5
267.17526	15779.0
267.21393	12954.4
268.21759	1564.2
269.16449	2262.8
269.19366	12084.2
270.19595	2380.7
271.17688	4813.5
271.20493	68057.7
272.20828	16187.2
273.07941	6371.7
273.18823	9884.5
273.22272	6772.5
275.16754	2056.2
279.21289	2800.1
281.19882	1479.0
281.23004	8886.5
282.23227	2104.5
283.211	2772.1
283.24265	4182.7
285.18845	6772.9
285.22421	5102.7
286.19208	2890.4
287.17316	2054.4
287.20468	6218.6
288.20441	2114.9
289.21893	7932.6
290.22253	3145.5
293.2272	11330.1
294.23367	2473.5
295.17346	1867.9
297.19031	1873.7
297.22482	5610.9
299.20749	2057.0
299.23566	9937.2
301.15823	6436.0
301.25378	4309.6
303.17142	4876.8
305.22797	6347.9
306.23224	2240.7
311.23779	2510.3
313.18301	8778.6
315.19894	2840.3
323.24127	6969.3
326.10867	1955.9
328.23328	1593.5
331.19485	6067.4
334.21146	1809.2
337.25714	2614.7
341.25241	8746.5
343.17081	5723.6
346.17459	2061.1
346.24542	2120.6
361.28891	26994.3
362.29807	7490.2
367.30078	10192.9
368.30569	2399.7
379.2995	67097.3
380.30246	24463.3
385.31699	6007.4
386.32181	1677.2
397.30966	61587.6
398.31332	17633.3
406.20908	2192.6
414.31506	1757.0
415.3226	19676.1
416.21024	1873.4
416.33258	6788.6
417.23221	1948.7
425.88489	1622.3
433.27505	3126.0
433.32974	17413.1
434.20612	2178.8
434.34152	6939.3
435.29239	8342.9
447.34845	15025.3
448.35806	3177.6
450.33441	4626.1
451.33841	2463.7
452.20938	22156.5
453.21381	3578.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QX
PEPMASS=451.339713
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0605; sirius atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QX
SCANS=2771
ADDUCT=[M+H]+
EXACTMASS=450.33241253031
FORMULA=N/A
SPLASH=splash10-0udi-2942300000-49f106103224d426cb78
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
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CHROMATOGRAPHY=LC
50.14246	1005.0
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67.05499	3683.5
69.07063	2520.8
70.06572	2322.2
71.04975	1063.9
71.08619	595.9
72.08132	1071.4
74.06074	725.2
76.04	6118.5
79.05489	902.2
81.07044	10540.5
83.04986	1060.2
83.08606	8146.8
85.06535	4987.2
86.09682	3888.9
86.88221	640.8
89.06013	823.9
91.05477	757.6
93.0703	5797.7
95.08598	11084.6
96.63557	634.0
97.06564	659.8
97.10148	1549.8
105.07019	5453.9
107.0859	10885.7
108.08921	772.8
109.06481	919.6
109.10144	11389.2
110.10448	647.3
111.05573	1132.2
111.08073	2672.5
113.09595	696.9
116.07053	1359.7
117.07067	670.1
118.08656	880.7
119.08574	9484.6
120.08115	867.2
121.06483	830.1
121.10143	10444.7
123.0806	917.1
123.11694	3757.9
125.09621	4364.2
126.09155	8216.2
131.08568	3365.8
133.10138	7234.5
134.10527	647.0
135.11703	7350.3
137.04543	1114.2
137.09619	1169.4
139.05025	5440.9
139.11172	845.4
140.03394	1417.8
143.08533	3304.2
144.08076	1013.1
145.10138	10372.2
145.12128	803.9
146.10474	683.9
147.11711	8868.2
149.09637	934.6
149.13257	5334.9
150.09145	718.0
150.13622	779.7
151.11192	2578.2
155.06975	1344.2
155.08607	668.3
156.07678	649.7
157.06061	1266.1
157.10101	4999.1
158.08113	1535.8
159.11726	7849.6
161.0965	1123.2
161.13254	7057.4
163.11183	1199.9
163.13478	746.2
163.14819	3964.6
166.08572	646.2
168.10173	1506.6
168.70312	604.3
169.10159	2678.8
171.11682	3706.5
173.13264	6632.1
174.13615	1098.3
175.11186	2529.9
175.1481	6194.5
177.16385	1304.4
180.1012	911.6
183.11694	2765.7
184.12045	629.4
185.13211	4093.3
187.14835	15032.7
188.1515	1414.9
189.12753	826.6
189.16466	4974.6
191.14319	2453.5
195.11775	641.5
197.13264	4554.6
199.14844	6888.7
200.15164	907.7
201.16393	12104.8
202.16647	1386.0
203.14275	1453.7
203.17976	3280.1
205.15916	3502.4
209.13231	1407.6
211.14772	3604.6
213.16403	6960.0
214.16689	2319.9
215.14197	769.1
215.17963	3982.4
216.18414	921.1
217.15895	2324.1
217.1956	706.4
223.14661	825.7
225.16331	3966.0
226.16602	998.8
227.17902	3789.4
229.15868	3361.4
229.19437	1302.5
231.17465	3668.0
232.04301	674.3
237.16342	941.2
239.17859	2427.9
241.19536	3286.0
243.17331	1142.9
243.21039	1179.9
245.18983	965.5
247.16779	867.3
251.17865	6438.0
252.18294	856.9
253.1942	5636.0
254.19666	844.8
255.21089	1297.0
257.19055	2393.5
265.19482	1226.9
267.211	2677.6
269.19009	3136.7
271.14413	943.5
271.20538	4561.6
279.21124	2707.9
280.21667	777.3
281.22501	1102.3
283.20242	675.8
287.20038	2610.8
297.22168	3573.3
298.2247	1000.6
299.23679	1196.6
301.15378	771.4
305.22498	733.8
311.23581	881.6
317.1394	10231.8
318.14273	1430.3
321.25821	3430.8
323.23813	894.1
325.15222	821.6
337.0589	1505.1
337.25388	967.1
339.2677	7280.0
340.272	2571.5
350.22974	9016.1
351.22839	942.5
357.27957	853.7
361.28857	2996.9
379.29913	11540.3
380.25098	736.3
380.30219	3743.3
385.30887	745.1
387.26196	1345.4
397.31024	11217.0
398.31332	3024.4
405.27261	3685.5
405.31958	5724.8
406.31635	1182.2
407.3349	676.2
414.30048	18491.5
415.31406	8399.0
416.32349	2287.0
432.23837	947.2
432.31006	4715.8
433.32266	6090.1
434.32477	829.4
450.23959	15152.2
451.19617	8896.8
451.28326	20609.4
452.19949	1444.1
452.28198	4317.3
453.19354	765.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QY
PEPMASS=451.33987
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0607) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QY
SCANS=2772
ADDUCT=[M+H]+
EXACTMASS=450.332569539284
FORMULA=N/A
SPLASH=splash10-0k9t-4921100000-c6435a5cc1658c69a2d3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
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CHROMATOGRAPHY=LC
55.05492	1346.7
57.07058	1506.6
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60.04507	1412.3
62.06033	10965.1
67.05502	2537.4
69.0705	2409.9
70.06599	6065.1
71.0498	4624.3
72.08144	2538.2
72.80166	1208.2
79.05496	4626.5
81.07001	21216.4
82.37663	1034.5
83.04977	2162.6
83.08626	5160.4
84.08136	2579.0
85.06504	8319.1
86.09637	11479.6
91.05497	1387.0
93.06996	8350.2
95.04947	1519.7
95.08643	13568.2
97.06575	5155.2
97.10205	2128.8
99.08041	15101.3
101.06039	1244.3
105.07104	7767.0
107.0854	14479.2
109.06568	2585.6
109.1012	13593.6
110.07252	8857.1
110.10573	1410.2
111.08134	3762.7
113.06104	1633.2
113.09715	1885.7
115.04013	1362.2
115.07632	2070.9
116.07153	2263.3
117.07079	1652.3
119.08689	7234.3
120.08212	1493.5
121.1027	10815.7
123.08144	2195.5
123.11842	6705.9
124.07684	1790.4
125.06197	1624.6
125.09651	9304.3
126.02346	6059.1
126.09242	1471.3
127.11327	1344.0
130.08748	1346.1
131.08736	6082.8
133.06596	1198.0
133.10155	9622.7
135.08217	1560.4
135.11845	7231.3
137.06117	2248.7
137.09758	1725.0
139.05177	1778.2
140.07153	1812.9
141.09227	1790.5
143.08699	2300.8
143.10825	4668.0
145.10162	10675.4
146.10555	1095.1
147.08112	1237.8
147.11674	8949.8
148.00613	5313.9
149.09767	1366.2
149.13425	4716.9
151.07713	1347.0
151.11304	2086.9
155.07133	1613.9
155.08675	1420.4
156.07877	5267.7
157.10326	8667.6
159.10443	2547.9
159.11876	10616.5
160.12108	1368.6
161.09775	1191.0
161.13452	6082.2
161.96494	1220.0
163.11371	1875.7
165.09311	5910.9
165.12959	1682.9
167.10844	2411.5
169.0883	1586.9
169.10208	1722.9
171.1192	6432.7
173.09779	1333.3
173.12126	1444.4
173.13531	7344.1
175.11372	2109.0
175.15021	2711.7
176.11684	1061.7
177.1292	1671.5
180.10411	5067.8
183.11842	3787.2
185.1346	4250.7
187.11305	1409.9
187.15062	6215.6
189.12993	1693.0
189.16621	1863.0
194.10228	2593.6
195.1194	1632.2
197.13551	5770.7
199.15112	6814.2
201.13071	1364.6
201.1658	2118.5
203.10907	1488.0
203.14502	1693.4
203.18213	1840.7
209.13428	2513.3
211.15178	5073.5
213.16736	7103.4
215.1449	1718.9
215.18111	1929.6
217.1624	1986.2
225.16513	1639.8
227.18234	5319.6
229.16209	1624.5
229.19783	1243.7
240.10551	12262.3
241.1982	1784.9
249.07513	1251.1
251.18156	2321.5
253.19453	12776.9
254.20007	1689.6
255.21423	2610.7
256.2189	1234.3
269.19244	3508.1
271.20883	6046.9
272.21204	2646.5
273.22394	1458.0
279.2132	1550.2
281.22784	3304.4
289.21851	1422.0
297.22333	1508.6
305.23193	1571.6
323.24191	6038.5
341.25284	6802.8
361.29288	2020.0
364.48428	1241.0
379.30649	5198.4
380.30759	1751.8
397.30936	12997.1
398.31818	6683.1
406.30652	1755.2
415.32251	9734.1
416.31973	9469.8
433.33694	4898.4
434.33493	2415.3
447.35516	7450.0
448.35324	2374.7
451.33514	1710.9
452.21014	8314.7
452.3125	13822.0
453.22058	2008.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003QZ
PEPMASS=451.340961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0618; sirius atomic difference: -3C, 6H, 5N, 1O; buddy atomic difference: 4C, 8H); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465499, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003QZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003QZ
SCANS=2773
ADDUCT=[M+H]+
EXACTMASS=450.333661283637
FORMULA=N/A
SPLASH=splash10-0a4j-3932100000-2612eb3da47bca9f007e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.5135	1018.0
54.53118	945.4
55.05477	13163.6
57.03409	1313.7
57.07034	8441.9
58.58844	1135.3
60.39222	929.8
66.97139	1250.5
67.05466	18402.3
68.52381	1060.4
69.03389	1438.7
69.07025	18522.9
69.2747	1063.2
70.07343	1415.8
71.04952	5231.2
71.08598	2031.9
76.07577	1594.9
79.05447	6684.3
81.03363	1136.2
81.07006	42579.6
82.07349	3028.3
83.04936	2055.9
83.08567	14879.6
84.08096	1272.9
85.06029	2169.2
85.065	41945.9
86.06816	1489.7
87.04422	1618.3
91.05428	7496.4
93.06995	23796.6
94.07338	1668.0
95.04921	6056.8
95.08557	41415.8
96.08891	6773.8
97.06494	7198.5
97.10116	8169.1
98.06845	1367.4
99.044	2561.5
99.08047	15645.2
101.05984	2830.5
105.06983	23258.8
106.07327	2163.5
107.04928	2943.8
107.08559	31487.2
108.08892	4792.8
109.06498	5827.8
109.10126	62294.3
110.10461	5138.9
111.08062	6357.9
111.1167	1358.8
113.06005	2074.2
113.09595	9857.3
115.07541	5170.4
117.06985	5297.5
119.08557	27106.5
120.08916	3087.7
121.06506	4918.8
121.10108	22993.6
122.10455	2748.0
123.08044	5716.8
123.11684	13003.1
125.09628	16945.0
126.09144	8001.8
127.11189	11210.4
130.0647	1906.1
131.08572	17270.0
132.08925	1861.2
132.63979	1350.1
133.10127	21752.9
134.10504	2760.0
135.0802	6003.1
135.11699	20501.3
136.11967	1563.1
137.05994	1760.0
137.09607	7425.2
137.13269	2047.6
139.05029	5030.0
139.1118	2715.6
140.06847	1968.6
141.09076	3022.9
143.08574	10149.1
143.10654	9432.4
145.10124	27681.3
146.10443	3040.6
147.08031	4779.3
147.11684	22996.5
148.12103	1778.9
149.09625	10574.8
149.1326	10059.6
150.13626	1828.3
151.07568	2301.3
151.11165	7653.2
155.07103	1510.3
155.08563	7426.6
155.10612	2175.6
157.10135	17654.0
158.10457	2481.1
159.11685	27816.8
160.12016	2623.3
160.73488	1288.8
161.0961	6708.2
161.13261	12403.9
162.1362	2178.2
163.1115	5428.9
163.14838	5868.2
165.09081	2739.5
165.12755	7281.4
167.1425	1251.8
169.10159	13870.7
170.1042	2199.4
171.08058	1557.2
171.11676	15395.6
172.12111	1856.5
173.09615	4532.8
173.13254	19152.7
175.11211	7171.3
175.14815	10150.7
177.12744	6577.1
177.16333	2426.5
179.10657	1973.8
179.14314	1393.5
180.10191	8449.8
181.08521	1358.2
181.10085	2580.9
181.12242	1758.1
183.11674	10608.9
184.12029	1517.7
185.11804	1700.1
185.13217	12535.6
187.11227	2097.1
187.1489	11672.2
188.15134	1693.2
189.1277	5696.5
189.16393	7652.5
191.10478	1290.9
191.14275	1801.3
193.1227	2230.1
195.11667	6859.0
197.13213	15275.3
198.13583	2648.4
199.14806	17495.5
200.15314	2006.8
201.12621	1513.6
201.16389	11300.9
203.14247	6416.8
207.11723	1646.6
209.13226	8457.9
210.13641	2498.6
211.11296	2173.6
211.14784	15224.6
212.15144	2749.4
213.12868	1643.4
213.16345	12388.6
214.16754	2181.2
215.1443	2378.1
215.17935	6850.8
217.15883	3100.6
221.13377	1767.9
221.15381	1805.3
223.14789	6520.6
224.15164	1831.8
225.12592	1812.1
225.16397	10186.9
226.16739	2197.8
227.14342	2397.7
227.17937	6079.1
228.18097	2038.9
229.15901	8013.6
229.1951	1984.7
230.16241	2082.7
231.17499	2874.3
233.15364	1696.5
237.16389	8034.0
239.14227	1340.3
239.17909	7185.3
241.15817	1994.5
241.19551	4630.8
243.17418	2516.3
243.21111	1690.7
247.16866	1777.9
249.16394	2840.1
251.17935	29170.3
252.18405	6290.4
253.15886	2059.2
253.19482	20428.7
254.19868	7270.0
255.21045	7706.9
256.21506	1652.0
257.18869	1523.3
265.19504	2340.2
267.17331	1957.8
267.21094	2134.8
269.19006	18232.3
270.19434	5565.1
271.20505	19444.3
272.2092	2373.4
273.22232	1780.7
277.19461	1870.0
279.21017	6778.5
280.21576	2540.4
281.2258	7574.8
282.2291	2260.8
283.20309	1775.9
285.18503	1478.1
285.2215	1285.4
287.20117	12877.8
287.23071	1667.0
288.20654	2152.0
291.20862	1663.2
293.22385	1675.3
295.2049	1786.9
297.22131	7486.1
298.22473	2125.8
299.23465	2025.4
305.22516	2897.0
307.24112	5008.9
311.23825	1909.2
313.21585	1422.2
313.25043	5115.9
315.23123	3093.7
319.24152	5552.4
323.23639	7307.4
324.24005	1909.8
325.25192	2615.9
337.25418	2901.8
341.24783	8147.1
343.26465	2101.1
351.30627	1320.4
353.24713	2672.0
355.26364	5811.8
359.25681	2287.8
361.28925	12550.0
362.29568	2395.4
363.26819	2340.6
369.24207	1576.4
371.25873	5333.6
378.28436	2009.4
379.30017	59763.5
380.30319	16352.3
389.26865	5010.5
396.29904	2920.6
397.31061	70492.1
398.31415	23820.3
399.29047	1841.3
414.30789	6787.2
415.32153	48669.6
416.32446	11301.4
432.31906	7315.2
433.33435	10368.3
434.23752	5854.6
434.33362	2419.6
447.34756	12183.3
448.34988	1875.1
451.22559	6016.8
451.28333	8621.8
451.32806	2556.6
452.24188	10668.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003R0
PEPMASS=451.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0608; sirius atomic difference: 6C, 4H, 2N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003R0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003R0
SCANS=2774
ADDUCT=[M+H]+
EXACTMASS=450.3327
FORMULA=N/A
SPLASH=splash10-0012-3931200000-b896e3893ae6513e63e6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.1301	989.9
51.61595	914.7
55.01844	1119.8
55.05482	7913.0
57.03408	1137.2
57.06191	1071.6
57.07042	7377.2
59.04966	1605.4
60.04502	1394.2
62.06048	1462.0
67.05462	12760.5
69.03412	3059.3
69.07027	14751.9
70.06563	1282.8
71.04977	2235.3
71.08586	2235.4
72.08117	1479.0
75.90939	1244.9
79.05456	5219.0
81.07005	43090.4
82.07346	4567.5
83.04922	5333.3
83.08573	14311.3
83.714	1024.3
84.08133	1149.2
85.06502	27143.9
86.09634	2104.2
87.04412	1576.3
89.05925	1898.5
91.05442	2935.3
93.06991	17648.5
94.07368	1616.5
95.0491	4653.1
95.06017	1483.8
95.08553	30387.1
96.08884	1441.4
97.06475	7226.6
97.10121	5633.5
98.06804	1197.5
99.04432	2352.6
99.08047	45761.6
100.08367	1452.4
101.05963	6244.6
105.0699	15284.5
107.04895	2023.3
107.08543	25221.9
108.0889	2503.7
109.0648	6094.0
109.1012	40226.9
110.07127	15926.5
110.1047	2511.0
111.05453	1125.5
111.0805	7835.4
111.11719	1460.7
112.08656	1316.2
113.00437	1212.8
113.09637	2888.3
115.05379	1385.1
115.07532	1824.9
117.06934	3122.6
119.08553	18517.2
120.08869	1359.9
121.06458	6506.5
121.10112	25241.3
122.1048	2234.2
123.08044	9454.1
123.11662	9647.1
124.03954	2404.6
125.05959	1329.5
125.09618	22676.0
126.09104	5525.0
126.09952	1635.9
127.07489	1409.8
127.11153	12206.3
129.06958	1547.4
131.08569	10604.3
132.01071	1139.5
133.10115	18396.0
135.08031	7125.6
135.1169	15257.4
136.06189	6721.2
137.05939	1858.8
137.09613	2979.0
137.13284	2593.2
139.0498	5072.7
139.11139	2013.0
140.06841	6427.7
141.09091	2330.5
143.08546	11035.4
143.10701	2083.1
145.10118	22740.7
146.10567	1791.2
146.11742	2361.1
146.16531	2063.1
147.07976	4866.4
147.11668	18375.1
148.1208	2246.7
149.09622	9672.6
149.13286	10111.2
151.11192	4249.3
153.0909	1715.0
155.0715	1913.0
155.08568	6284.5
156.07733	15132.7
157.1012	20031.2
159.08073	2297.1
159.11697	23018.0
160.12045	4574.7
161.0959	7195.0
161.13229	13626.2
162.13611	1321.2
163.11218	6368.4
163.14783	4915.4
164.07098	1663.1
165.09122	2855.2
165.12744	4843.7
167.08626	1367.5
167.10718	2024.0
169.1013	9546.7
170.10535	2149.8
171.11667	13555.0
172.12074	2079.6
173.09644	4835.8
173.1324	13588.7
174.13588	2383.3
175.11192	7680.6
175.14815	5922.2
176.11656	1520.8
177.12727	5279.7
177.16374	2389.4
179.10748	1612.2
180.10173	6265.5
181.10126	2382.3
181.12138	1549.8
183.11655	10516.0
185.09669	1729.0
185.13226	11843.9
186.13609	1644.0
187.11171	5715.0
187.14801	10422.9
188.15109	2193.1
189.12758	6387.6
189.16357	2061.9
191.10681	1517.1
192.1447	1347.8
193.12161	1751.3
195.10089	1431.2
195.117	6793.5
195.13757	2294.0
197.13226	12265.5
199.1485	14741.8
200.151	2334.3
201.12718	3055.0
201.16389	8307.8
202.16553	1429.5
203.14355	2934.1
203.17958	1987.7
205.12283	1638.3
209.13297	8562.9
211.14818	12396.8
213.12766	1567.7
213.16391	12778.4
215.14281	4414.7
215.17935	4811.9
217.15891	6964.5
217.26859	1205.8
219.1373	2394.0
219.17505	1608.7
221.15326	1629.7
223.14981	3711.4
225.16397	7137.0
226.1687	2008.7
227.14255	4925.4
227.17924	2763.6
229.1582	6983.2
230.162	1607.8
231.17348	4995.6
233.15483	1680.7
235.16893	2031.6
237.16438	2190.4
239.14436	1820.6
239.17955	2942.3
241.15836	2698.9
243.13701	2052.0
245.15417	1641.7
247.16907	2101.8
249.16405	2452.7
250.13216	1210.1
251.17961	12580.0
252.18481	5698.7
253.19485	11765.2
254.19762	2183.5
255.17445	2752.5
255.20964	5854.8
257.19022	4445.6
259.16922	2542.3
259.20575	1733.6
265.1962	4451.3
267.17374	7466.7
269.18927	20022.0
270.19406	5472.9
271.20505	9685.4
272.20795	2353.1
273.18579	1765.0
279.20911	4953.4
281.19009	2684.6
281.22604	4983.7
283.24008	2000.0
285.18466	2822.5
285.21817	1549.2
287.20038	26922.0
288.20251	6714.4
297.18533	1293.4
297.22046	6008.0
299.19968	9966.5
299.23642	5941.7
305.22549	2040.4
309.2189	1858.5
315.23203	1666.3
317.24759	1753.8
323.23599	6402.1
324.23819	2122.1
333.20642	1786.1
335.2355	1742.0
341.24753	6053.4
353.245	4391.7
358.24603	1881.3
361.28915	5706.4
363.2323	2174.2
369.20255	1601.9
369.24368	2387.2
371.259	13980.5
378.28772	2878.0
379.2627	1583.6
379.30017	24369.1
380.30246	6237.2
381.24258	4895.0
387.25394	2701.2
389.26849	2210.5
396.29773	9036.4
397.31247	30160.3
398.31342	8747.7
399.25174	7004.7
406.30627	5950.4
414.30844	10720.3
415.32391	20835.3
416.32394	8599.3
417.26334	5749.2
432.31802	7520.7
433.27106	2289.6
433.33197	28798.1
434.33646	8683.4
447.3475	10823.9
448.35397	1722.9
450.32846	4313.4
451.17517	1820.9
451.23035	8150.4
451.27911	6149.2
451.33133	2271.8
452.24432	7215.9
452.3125	41985.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003R1
PEPMASS=451.340893
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0617; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003R1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003R1
SCANS=2775
ADDUCT=[M+H]+
EXACTMASS=450.333593366131
FORMULA=N/A
SPLASH=splash10-0udi-3942300000-91028055e932c5671111
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.02427	2739.3
50.02663	4896.8
50.1386	1365.3
50.14274	8262.3
55.01867	2586.6
55.055	35717.7
57.03437	3260.6
57.07059	8717.1
59.04982	1335.8
61.53624	1271.8
67.05487	26651.9
69.03423	3011.4
69.07051	27669.0
69.09238	1229.3
70.06586	6184.0
71.04996	7250.2
71.08627	6408.5
71.64206	1163.1
72.08146	8639.5
73.67961	1354.7
74.06078	1434.0
74.4967	1257.8
76.03987	44819.1
79.05473	15629.2
81.03403	2272.5
81.06645	1611.3
81.07043	69307.8
82.06584	1355.4
82.07394	5768.9
83.04538	1429.7
83.04951	10486.1
83.08605	56199.9
84.08124	13448.7
84.08955	1648.0
85.02888	10468.9
85.06527	41696.2
85.10181	1584.7
86.06026	2027.8
86.09698	11019.4
87.04456	1707.0
91.05483	15019.6
93.07032	41960.8
93.07587	2297.7
94.07386	2908.6
95.04986	8355.3
95.06075	3139.0
95.08591	60127.4
95.09151	2706.2
96.08931	2872.9
96.63676	2101.4
97.06545	10300.4
97.10146	13794.8
99.04436	2914.1
99.08084	19061.2
100.08401	1626.3
101.06015	1919.3
105.0702	27595.8
107.04949	2639.8
107.08583	61520.1
108.08109	7213.2
108.08929	8689.2
109.06512	7490.8
109.10146	69360.6
110.07169	3106.9
110.10494	6502.2
111.04434	3363.5
111.05546	24170.7
111.08065	10391.1
111.11706	2948.0
112.07648	1659.8
113.06007	3026.6
113.0962	11148.2
115.07523	2089.1
116.07086	1934.8
117.07041	7985.6
118.07424	1200.8
118.08639	2336.1
119.08573	46405.3
119.0941	1894.0
120.08099	3263.1
120.08932	2855.5
121.05766	1248.3
121.06461	11740.9
121.10138	55830.0
122.09673	3092.2
122.10492	3120.5
123.08044	11525.0
123.11684	19726.8
124.03965	2485.5
124.0759	3399.3
125.05969	2072.3
125.09621	25254.7
126.09145	51351.2
126.09949	2826.1
127.09495	2214.7
127.11218	2201.3
128.06171	1753.3
128.07094	6787.2
128.10686	1432.9
129.07021	5726.6
130.0654	5453.6
130.08603	2507.8
131.08553	21520.4
132.04239	3255.6
132.49191	1261.1
133.06473	3063.6
133.1013	50370.4
133.11143	1526.9
134.09608	1338.7
134.10503	5219.2
135.08078	11604.8
135.11685	43037.6
136.0757	3016.1
136.12065	5615.5
137.04579	21885.1
137.06036	3350.6
137.09648	11597.1
137.13298	6122.0
138.0497	2930.5
138.09142	4973.3
139.05011	13023.7
139.07564	1364.9
139.11182	7258.5
140.03412	1603.6
141.06972	2582.2
141.09155	5092.7
143.08549	23610.4
143.10713	2161.0
144.0442	1860.0
144.08064	67564.1
144.10049	1775.5
145.10114	50774.5
146.05756	51683.4
146.10545	5556.6
147.06396	1584.7
147.08046	5944.3
147.11685	45579.0
148.07478	2115.7
148.12096	3392.9
149.09605	12416.2
149.13242	29560.5
150.09149	9166.8
150.13626	2199.7
151.07558	2730.7
151.11176	24815.4
152.05693	1471.5
152.07094	1479.3
152.11542	6676.4
153.09087	2035.7
154.09721	3257.2
155.07097	1184.3
155.08582	6735.4
155.10692	1666.0
156.07726	5087.7
157.06081	30470.5
157.10097	22937.4
158.06311	2468.5
158.08101	14985.1
158.10445	3101.3
159.08101	5375.9
159.11693	45504.9
160.07579	2524.1
160.12036	6084.6
161.09598	10828.8
161.1326	32267.7
162.1358	2824.7
163.07605	2628.8
163.11183	10343.2
163.13509	2155.8
163.14851	13216.9
164.07083	3256.2
164.15231	1806.3
165.05342	1405.9
165.09082	10597.6
165.12791	8303.2
166.08568	10900.4
167.10669	1651.9
168.10176	26551.7
169.10115	29374.9
170.10538	2496.8
171.11667	32226.9
172.09674	2965.3
172.12045	2904.2
173.09627	3424.0
173.13257	36199.5
174.13618	2687.7
175.07611	1741.6
175.11183	16205.6
175.14806	23594.7
176.15199	3292.2
177.09186	2472.3
177.12726	11663.5
177.1647	7006.6
178.13045	1948.2
179.14371	2868.6
180.10194	29241.1
181.10219	6471.9
181.12131	1878.1
182.08177	2257.6
183.11685	21425.3
184.09702	2669.9
184.12102	3046.9
185.09581	1697.7
185.13251	22920.3
186.13683	2951.0
187.11237	7457.9
187.14821	32056.7
188.15204	2764.1
189.12753	11822.0
189.16365	18608.7
190.04637	1465.6
191.05527	38856.9
191.10626	1650.5
191.14366	6529.9
191.17955	2159.8
192.06261	6036.7
192.10197	2346.2
193.1032	1532.4
193.12228	5020.0
193.15854	3051.8
194.11678	1698.4
195.11731	12109.2
195.13396	1605.2
197.13278	23072.0
198.11319	1733.9
198.13791	2318.3
199.11136	2779.8
199.14838	35551.7
200.15186	2281.8
201.12817	9350.5
201.16371	34833.3
202.08624	2353.2
202.16791	7455.0
203.1066	2162.7
203.14253	11437.7
203.17941	14020.5
204.1828	1300.4
205.12347	2356.1
205.15909	15826.1
207.1171	1908.9
208.09819	2280.9
209.13283	16145.5
210.11299	2991.3
211.14803	27111.6
212.15204	8175.7
213.12816	6085.7
213.16371	34112.1
214.16734	3142.4
215.10727	2705.2
215.14403	10797.6
215.17941	24397.7
216.18306	6561.6
217.12352	2699.6
217.15971	9115.0
217.19531	2874.7
219.13858	1834.7
219.17477	5975.7
220.17789	1571.1
221.15454	1613.4
223.14796	11200.9
224.12875	2473.9
224.15091	2091.2
225.12912	2930.2
225.16371	24958.2
226.16728	5681.4
227.14519	4184.1
227.1794	16818.1
228.18355	2519.3
229.13597	2749.5
229.15814	19525.6
229.19345	9487.0
230.16309	1921.6
231.13831	1900.4
231.17403	14114.6
233.15414	5687.8
233.18997	1563.7
235.14848	2323.0
235.16995	4981.8
237.16443	7268.4
238.14383	2398.2
238.16798	2253.6
239.14343	2214.9
239.17966	16099.8
240.18399	2988.3
241.15909	6592.6
241.19489	18615.4
243.13861	1583.9
243.17305	11170.9
243.21111	7601.6
245.15366	5636.3
245.19043	7459.8
246.1925	1720.2
247.17044	2597.7
249.10861	1499.8
249.16385	5365.6
251.17946	64047.1
252.15916	5210.0
252.18361	10775.4
253.15984	1751.3
253.16855	2299.6
253.19504	32327.8
254.19965	5741.9
255.11345	2012.3
255.17529	5127.1
255.21066	2949.1
257.12912	2144.7
257.19077	7532.7
258.19421	2306.7
259.14597	2233.1
259.17093	2441.3
259.20679	2253.3
263.17981	2846.2
265.1954	8940.6
266.17358	2055.8
267.11798	2511.5
267.17548	6595.9
267.21097	8769.3
269.18997	30189.8
269.22006	2608.1
270.19565	2485.9
271.17651	2241.7
271.20532	21901.7
272.20944	3375.8
273.15805	1833.0
273.186	5553.8
273.21985	2840.7
275.17575	5317.0
277.21826	2495.2
278.17627	1784.4
278.22089	1687.0
279.20883	17200.2
280.18866	1859.0
280.21729	2958.3
281.16238	37552.1
281.19205	3021.3
281.22546	12782.2
282.16635	6916.5
283.17181	2165.9
283.20657	2380.4
285.12244	1830.5
285.15701	1564.2
285.18759	2248.5
285.22113	2049.0
287.20068	22952.7
288.20532	2996.9
289.15378	16626.3
289.21744	2514.4
291.17279	2396.7
292.12341	1491.4
292.18936	1557.8
293.18704	6528.8
293.22433	2485.0
295.20383	2051.0
297.22028	23932.7
297.24966	2319.0
298.22592	5674.8
299.13959	1787.1
299.20343	2872.2
299.23727	6031.1
301.15482	3107.0
303.13565	1866.5
303.16772	1899.3
304.18988	1575.0
305.19168	2723.1
305.22751	8538.3
306.20679	6279.8
307.24026	1957.7
309.12405	2541.8
311.23697	6554.9
311.27008	2336.5
313.21817	1758.9
313.25351	2679.9
315.23257	1981.1
317.13925	12819.1
317.24918	2188.0
318.14474	1791.2
318.20612	1937.1
319.24274	6258.2
320.22272	2566.8
321.25711	28667.0
322.26242	8051.9
323.2381	8445.7
325.11795	2035.1
325.15359	34049.3
325.25314	2387.6
326.15747	6080.8
327.13342	9643.8
327.16922	2579.6
332.22366	2959.7
337.25522	6594.3
339.26794	56162.1
340.27042	14657.0
345.18225	1880.8
349.29041	6384.6
350.22968	11403.1
350.29587	1736.6
351.23196	3280.1
353.24649	2247.1
357.27838	11683.0
358.28391	2445.0
361.28906	24816.2
361.32959	1730.5
362.29428	9389.5
367.30164	1745.9
368.3049	2504.4
379.22748	2649.9
379.2999	90048.9
379.34958	1649.7
380.30316	20723.7
385.31165	6794.1
387.26367	14149.3
387.30777	1752.6
388.25906	1634.4
388.70203	2027.2
391.29965	2457.7
393.18387	5741.2
396.2977	2833.8
397.27411	2345.1
397.31143	61642.0
398.31445	19273.7
405.27313	36526.2
405.31836	7523.1
406.3121	21046.3
414.30115	104518.5
415.31647	51396.6
416.32193	12575.5
427.21814	1988.8
432.23358	1659.0
432.31406	25140.6
433.26788	5934.2
433.32721	29372.2
434.26315	1968.2
434.33234	9246.4
450.23175	109891.0
450.2926	7578.1
450.32889	7806.5
451.2338	27216.6
451.28085	189296.2
452.28046	29831.5
452.31589	27180.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003R2
PEPMASS=451.340601
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0614; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H); spectral match to CCMSLIB00005465499, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003R2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003R2
SCANS=2776
ADDUCT=[M+H]+
EXACTMASS=450.33330084
FORMULA=N/A
SPLASH=splash10-01ot-0893100000-7fc6df98d61847670c15
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08601	747.0
96.0967	84.0
97.07008	191.0
97.10284	368.0
99.08608	71.0
100.07283	119.0
101.0649	135.0
105.07149	1188.0
106.07334	144.0
107.08875	3494.0
108.09285	336.0
109.10324	1886.0
110.10629	283.0
111.08438	170.0
111.11513	129.0
112.08945	134.0
113.68009	74.0
115.04852	72.0
117.05327	119.0
117.07426	315.0
118.12842	68.0
119.09032	1203.0
120.07285	146.0
120.09063	182.0
121.08107	304.0
121.10419	1127.0
122.10658	186.0
123.0817	452.0
123.11851	429.0
125.09644	810.0
126.10031	77.0
127.04369	81.0
127.11092	119.0
128.06522	201.0
129.06905	430.0
130.08134	135.0
131.08907	1289.0
132.08495	187.0
133.10341	2120.0
134.09351	166.0
134.10724	337.0
135.06197	84.0
135.08673	263.0
135.11682	1437.0
136.0778	113.0
136.12288	202.0
136.61633	72.0
137.07938	83.0
137.10007	142.0
137.13298	246.0
139.07181	73.0
141.09377	271.0
142.05484	98.0
143.04312	76.0
143.08771	1881.0
144.09293	411.0
145.1035	4188.0
146.10596	595.0
147.06458	175.0
147.0873	441.0
147.11913	4719.0
148.12015	572.0
149.09785	259.0
149.13301	994.0
150.13684	198.0
151.05389	113.0
151.0717	141.0
151.11069	159.0
151.15289	151.0
152.10851	85.0
153.1192	89.0
155.08794	762.0
156.08907	156.0
157.10332	2507.0
158.10776	405.0
159.05289	68.0
159.08229	517.0
159.11859	4261.0
160.12102	377.0
161.00859	80.0
161.09917	521.0
161.13361	2659.0
161.17218	87.0
162.08803	99.0
162.13632	204.0
163.082	84.0
163.11375	394.0
163.14944	577.0
164.13217	109.0
165.12791	445.0
167.08676	173.0
167.1353	118.0
168.08597	75.0
169.05515	210.0
169.10234	1397.0
170.10739	421.0
171.04706	107.0
171.11823	3233.0
172.11981	308.0
173.05162	68.0
173.13185	2311.0
174.1382	548.0
175.07005	67.0
175.11325	512.0
175.14958	835.0
176.11397	81.0
176.15465	285.0
177.1288	449.0
177.16318	253.0
179.14281	155.0
180.0881	161.0
180.14102	66.0
181.10161	320.0
182.09895	82.0
183.08578	152.0
183.11842	1983.0
184.08327	89.0
184.12271	375.0
185.04506	195.0
185.13461	2072.0
186.02296	76.0
186.13528	404.0
187.03716	72.0
187.11421	300.0
187.14656	1892.0
188.11038	145.0
188.15421	359.0
189.04288	80.0
189.13284	274.0
189.164	753.0
189.73503	67.0
190.17488	72.0
191.11121	71.0
191.14159	100.0
191.18501	209.0
193.10725	157.0
194.11729	172.0
195.08252	151.0
195.11612	787.0
196.12906	336.0
197.13356	2154.0
198.13748	599.0
199.15068	3082.0
200.15489	486.0
201.11687	105.0
201.16556	2110.0
202.08583	72.0
202.14107	70.0
202.16844	266.0
203.12798	152.0
203.14838	173.0
203.17755	498.0
204.17723	86.0
205.10501	89.0
205.12039	114.0
205.15723	76.0
205.1895	79.0
207.11458	198.0
207.18082	67.0
208.14098	101.0
208.1842	92.0
209.0632	79.0
209.13188	1462.0
210.13835	471.0
211.07616	131.0
211.14983	5062.0
212.15199	788.0
213.06519	93.0
213.12482	427.0
213.16495	3639.0
214.16933	697.0
215.13718	655.0
215.1797	1373.0
216.10721	86.0
216.14633	223.0
216.18346	218.0
217.12813	168.0
217.16194	309.0
217.19414	376.0
219.13788	70.0
219.18021	356.0
221.13599	116.0
221.19066	76.0
222.15425	66.0
223.14899	1118.0
224.15468	119.0
225.07765	75.0
225.16296	1750.0
226.17049	494.0
227.13379	345.0
227.18085	1839.0
228.18848	510.0
229.15961	963.0
229.19455	269.0
230.12129	74.0
230.15868	284.0
230.20082	161.0
231.10901	101.0
231.17468	1029.0
231.20808	215.0
232.1705	159.0
232.99451	66.0
233.14673	85.0
233.19695	254.0
234.1452	112.0
235.1501	317.0
236.14879	148.0
237.16356	459.0
238.16469	174.0
239.18112	963.0
240.15929	138.0
240.18713	217.0
241.10635	70.0
241.19562	1082.0
242.1734	99.0
242.20638	151.0
243.17334	1040.0
243.20868	703.0
244.17584	367.0
245.18951	461.0
245.23038	150.0
246.19052	148.0
247.16699	82.0
249.16599	493.0
250.15852	172.0
251.18019	2011.0
252.18414	925.0
253.05009	92.0
253.1954	7262.0
254.19785	1605.0
255.21291	3211.0
256.21432	584.0
257.19122	648.0
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258.23474	218.0
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263.08502	82.0
263.1752	333.0
264.17764	129.0
265.19339	813.0
266.19672	78.0
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269.22421	390.0
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273.21875	1009.0
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281.1738	121.0
281.22568	1559.0
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282.17761	123.0
282.22574	432.0
283.13272	108.0
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284.22415	70.0
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288.20865	71.0
289.18079	78.0
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320.24222	104.0
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323.1611	86.0
323.23502	868.0
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357.23373	71.0
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362.18829	86.0
362.29288	530.0
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367.2655	83.0
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370.31079	196.0
373.23441	69.0
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380.14069	242.0
380.21762	168.0
380.30017	1991.0
380.66299	87.0
381.30804	366.0
382.31644	146.0
395.22107	76.0
395.29138	318.0
397.168	91.0
397.30783	7220.0
398.1832	70.0
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399.30966	318.0
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413.30508	137.0
415.2493	162.0
415.32159	776.0
416.32962	296.0
421.18369	109.0
422.31381	72.0
422.79083	81.0
431.23773	2393.0
432.23593	677.0
433.24655	178.0
435.28558	101.0
449.10175	80.0
449.25281	2943.0
449.3309	69.0
450.21707	447.0
450.26202	893.0
450.32376	89.0
451.16956	97.0
451.23438	164.0
451.27261	237.0
452.27789	132.0
453.31552	81.0
454.21271	89.0
489.27438	91.0
507.2551	91.0
1679.82886	67.0
1858.5885	77.0
1952.06946	73.0
1975.1958	85.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003R3
PEPMASS=451.340904
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0617; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H); spectral match to CCMSLIB00005465499, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003R3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003R3
SCANS=2777
ADDUCT=[M+H]+
EXACTMASS=450.3336044
FORMULA=N/A
SPLASH=splash10-116s-0794000000-83ef8b7d42516e07a7fa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.0862	607.0
97.09417	67.0
105.0695	533.0
107.08569	992.0
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110.0736	83.0
111.03703	67.0
113.01431	72.0
117.06958	134.0
119.08671	260.0
121.09917	133.0
122.1043	107.0
123.11433	241.0
124.08925	82.0
125.09473	280.0
128.0649	133.0
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133.09715	548.0
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138.06554	76.0
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148.1277	81.0
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167.08656	87.0
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173.13217	879.0
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196.11369	198.0
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273.1839	74.0
275.2027	90.0
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280.2117	349.0
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285.20154	127.0
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286.20816	117.0
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288.02914	70.0
290.21591	100.0
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297.15741	128.0
297.22122	1097.0
298.22253	189.0
298.25259	67.0
299.23648	129.0
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309.25653	190.0
310.26566	170.0
311.18701	108.0
311.22656	189.0
312.24451	69.0
313.22311	79.0
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315.2323	239.0
318.22638	78.0
319.23322	175.0
320.24081	76.0
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325.25095	304.0
328.26779	69.0
331.25891	73.0
333.24936	167.0
337.23187	108.0
337.25406	149.0
338.25781	146.0
339.26688	101.0
348.19263	92.0
351.2948	156.0
353.05975	68.0
355.19928	143.0
355.25317	199.0
356.26511	73.0
361.28973	1399.0
362.25793	182.0
362.29474	311.0
363.29712	71.0
377.26523	70.0
377.71356	67.0
378.36578	72.0
379.1922	146.0
379.29773	4714.0
380.29633	1229.0
381.30704	244.0
397.30896	2150.0
398.31396	473.0
399.32663	68.0
415.32327	132.0
416.30328	92.0
431.25195	119.0
432.21576	72.0
435.25372	79.0
449.23245	101.0
451.23724	93.0
452.29562	75.0
452.3457	72.0
464.28012	126.0
470.26932	87.0
490.19055	67.0
490.27664	76.0
1943.46521	98.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003R4
PEPMASS=451.344084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0649; sirius atomic difference: 4C, 8H); spectral match to CCMSLIB00005465499, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003R4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003R4
SCANS=2778
ADDUCT=[M+H]+
EXACTMASS=450.33678384001104
FORMULA=N/A
SPLASH=splash10-00o1-3964300000-954e0da94d920238e53e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.13884	907.7
50.14087	1373.9
55.01868	923.8
55.05505	17646.1
56.05028	1495.9
57.03428	2333.7
57.07064	3707.7
65.03923	1046.2
66.02869	845.3
67.0549	20036.1
69.03413	5050.8
69.07057	22320.7
69.41818	767.9
70.06576	4389.6
71.04982	5580.8
71.08616	3555.2
72.08142	4129.4
74.57261	1002.1
76.04002	1518.2
79.05492	10410.4
81.03391	1498.7
81.07049	61414.4
81.0754	1307.3
82.06591	1166.1
82.07375	4890.7
83.04973	4474.4
83.08604	25765.9
84.04501	1003.1
84.08123	8037.1
85.06532	36080.1
85.07039	1334.7
85.61738	1101.9
86.09708	4281.1
87.04452	1189.7
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91.05471	8699.7
93.07034	23434.7
94.07363	1755.3
95.04947	1785.8
95.06069	5880.4
95.06604	960.5
95.08601	44406.5
95.09064	1032.0
96.08916	3678.8
97.06516	4401.0
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99.04443	1461.7
99.08092	18686.6
101.06018	3684.7
105.07026	19451.2
106.93282	802.0
107.04942	2068.5
107.0859	34185.6
108.0816	1126.3
108.08921	3858.6
109.06509	5303.2
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110.07149	5128.0
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111.04407	1250.8
111.08067	7396.5
111.11719	4243.9
112.08672	1749.5
113.05973	1355.8
113.09647	13634.1
114.06657	1712.7
115.07547	1419.7
116.07091	2236.6
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119.08575	22401.3
120.08114	1675.3
120.08891	1462.8
121.04061	1302.8
121.06507	5532.3
121.10149	27150.4
123.08104	6629.0
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124.07587	1333.0
124.12035	1428.3
125.09634	47847.9
126.02253	1201.1
126.09166	14475.5
126.09984	3344.2
127.07525	877.0
127.11184	10620.3
128.07043	4446.1
129.07042	1412.6
130.06477	1104.7
131.08559	14742.7
133.06511	2219.7
133.10139	23782.4
134.10458	2171.3
135.08061	10787.9
135.11685	17367.0
136.12041	1331.5
137.04581	11157.4
137.06065	1061.2
137.09634	6899.1
137.13284	6482.8
138.04945	1157.6
139.05058	4392.0
139.076	1484.4
139.11143	5389.5
141.09103	1237.4
143.08571	13707.0
143.10768	2617.3
144.04428	1383.1
144.0804	11691.2
145.06529	1076.5
145.10126	33625.1
146.10475	1758.6
147.08067	4596.0
147.11687	25437.7
148.12059	1369.4
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150.0912	1195.3
150.13576	1362.4
151.07521	1153.2
151.1116	5553.7
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152.05728	1073.4
154.09702	4098.4
155.07043	1733.9
155.08548	5591.1
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156.07726	4129.6
157.10129	21418.5
157.12218	5488.2
158.08235	912.6
158.10451	1531.1
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159.11697	30014.4
160.12076	7142.4
161.09608	7840.6
161.13258	21796.8
162.136	1033.6
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165.12715	4859.2
166.086	1037.2
166.13026	896.8
167.14337	1271.2
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172.12019	4024.3
173.09599	3487.4
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174.13593	1416.2
175.1115	7545.3
175.14847	9922.0
176.15228	1199.3
177.09018	1144.4
177.12708	1386.4
177.16396	5510.9
178.26822	948.6
179.14294	6277.5
180.10207	5315.9
181.10091	4348.6
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183.10164	1305.2
183.11671	15236.3
184.1203	1145.9
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187.1122	5715.8
187.14838	16187.5
188.15118	2124.5
189.09097	958.5
189.12743	3698.4
189.16364	6776.3
191.10751	1478.2
191.14272	3864.5
193.12303	1330.1
195.118	8082.6
195.13416	1177.0
197.13272	19752.6
198.13567	3826.9
199.11162	1246.2
199.14841	18770.6
200.15282	2892.4
201.12706	3753.6
201.16405	16655.2
202.16821	2108.9
203.10767	1010.9
203.14326	5666.2
203.1786	1983.2
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207.17404	3645.5
209.13252	8751.2
210.1362	1207.9
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212.15247	3684.3
213.12964	1729.6
213.16383	51451.2
214.16652	6395.3
214.50438	924.7
215.14339	10214.7
215.17931	8016.3
217.12318	1176.2
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217.19429	1100.5
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221.15375	1124.7
223.14836	7714.7
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225.12704	4623.2
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226.16754	4061.5
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227.1795	14568.4
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229.19522	2032.3
230.16209	3857.2
231.13893	1221.5
231.17462	27602.0
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233.1915	1318.4
235.16954	12468.8
236.17216	1467.0
237.16525	6773.1
239.14259	1594.6
239.18008	13273.8
240.18402	1886.2
241.15843	6080.1
241.19504	16850.2
243.13708	1174.5
243.17451	5093.6
243.21101	1942.6
245.153	1903.8
245.18858	1235.6
247.17012	1086.6
249.16487	6881.1
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254.19815	9128.1
255.17438	5206.4
255.21083	9007.2
257.18997	9179.1
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263.17868	2210.8
265.19525	10968.8
266.19897	1103.8
267.17664	6440.6
267.21005	5886.7
268.17746	1659.7
268.21405	1079.3
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269.22488	4393.5
270.19409	8937.7
271.20538	39158.7
272.20859	6269.0
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355.26019	2196.6
355.29898	1999.5
357.28009	1263.2
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367.29932	6078.6
368.3049	1928.7
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370.32043	2101.5
375.29025	1185.4
378.28983	1637.5
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380.3031	29672.8
385.31018	5010.9
386.31531	1730.9
388.25229	1139.7
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398.26785	1267.5
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403.32013	5687.7
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406.31219	6976.1
414.30896	11706.2
415.26413	1713.1
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415.36414	1330.4
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416.32526	27369.6
427.21341	1254.6
432.32251	8682.0
433.33206	118047.0
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450.23569	15320.0
450.28302	5026.1
450.34055	13977.0
451.22607	9950.1
451.27432	25602.3
451.32199	8140.1
452.2067	1397.7
452.31219	20561.1
453.24927	1355.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003R5
PEPMASS=451.341628
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0624; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003R5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003R5
SCANS=2779
ADDUCT=[M+H]+
EXACTMASS=450.334328261423
FORMULA=N/A
SPLASH=splash10-001i-2942000000-a6ecff92c9585c7ff882
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.90474	956.9
55.05466	3432.4
55.25642	1138.7
57.03394	1464.1
57.07029	981.0
67.05453	8362.8
69.07014	11626.0
71.04936	3460.4
71.08585	1477.1
73.60357	1138.1
74.86858	1007.9
78.10967	1227.2
79.05434	4224.8
79.60118	1402.8
80.18297	1110.5
80.19144	1040.1
81.06998	17472.7
82.07339	1228.9
83.04927	2352.9
83.08562	6243.0
85.06485	16174.9
89.05966	1187.8
91.05415	4992.2
93.06992	11581.9
95.04922	2561.1
95.0856	15525.9
97.06475	5665.6
97.10113	2656.5
99.04402	2370.6
99.08045	7269.1
105.06998	10118.6
107.04933	1642.6
107.08553	12712.6
109.06488	2534.5
109.10126	20097.0
110.10456	2010.1
111.04401	1347.9
111.0805	3306.8
113.05973	2064.4
113.09619	3688.6
117.07006	2385.8
119.04951	1494.2
119.08566	12594.5
121.0649	3116.1
121.10137	9321.1
122.10457	1961.8
123.08059	3700.5
123.11696	3482.4
125.05972	1362.9
125.09624	7977.4
126.09158	3293.6
127.11172	1793.1
129.06999	3726.1
131.08577	8229.6
133.06496	3446.0
133.10123	15308.5
134.10455	2521.4
135.08051	4301.0
135.11693	6547.3
136.12047	1454.4
137.09619	2034.6
137.13274	1389.7
139.11215	2924.7
143.08585	7373.9
144.0809	9183.1
145.10138	12766.3
147.08099	1376.0
147.11685	9909.5
149.09621	4179.2
149.13261	3971.4
151.0755	1556.5
151.11182	2374.7
155.08537	3755.0
157.10129	9326.0
159.08029	3319.3
159.11685	12324.9
161.09601	4216.2
161.13235	5879.8
163.11147	2504.8
165.09114	2288.8
165.12758	1929.4
169.10126	10205.4
170.10478	2374.2
171.11679	8365.5
173.0965	2516.7
173.13257	7219.4
175.11174	5416.9
175.14792	1926.5
177.09111	2037.5
180.10197	60337.0
181.10545	4190.1
181.12247	1197.0
183.11702	6904.6
185.09628	1336.8
185.13271	7795.9
187.11172	2517.9
187.14832	5084.3
188.36684	1276.6
189.12746	3554.5
189.1642	2776.0
191.05547	1729.9
193.12289	2444.3
195.117	3796.2
197.13261	7863.6
199.11168	2654.4
199.14853	7576.9
201.12801	1880.8
201.16426	5042.8
205.12173	1595.5
205.15884	2390.4
207.10179	8254.0
207.11728	2143.7
209.13231	5318.7
211.14839	6195.8
213.16339	5874.3
215.14265	2286.5
215.17921	1898.2
219.13814	3315.7
223.14783	4237.4
225.16386	5802.9
227.17903	2953.0
229.14316	1245.0
229.15892	3056.6
229.19501	1548.4
231.1378	2328.3
231.17421	2510.7
235.1694	2081.8
237.16382	3740.2
239.14331	1700.7
239.17934	2209.2
241.1581	1418.4
241.19473	3387.2
243.13733	1559.9
243.17345	1757.7
245.15361	1576.1
249.1633	1345.6
251.14336	1935.0
251.17914	22028.2
251.83232	1327.1
252.18217	3558.5
253.19476	10809.2
254.19868	1900.0
255.21109	1685.8
257.15201	1535.3
265.19482	2921.8
267.17435	1823.7
267.20975	1478.9
269.19058	7780.0
271.20593	7277.0
272.2085	1794.9
273.18488	1386.4
279.21075	7630.9
281.18979	1655.3
281.22632	3754.6
282.22992	1614.7
285.18475	1649.2
287.20078	5428.4
288.20383	1808.6
293.22638	2684.1
295.24118	2019.2
297.18472	1758.4
297.22113	7259.0
299.23709	2040.1
300.16647	1345.8
305.18655	2945.9
305.2258	3081.5
311.23541	1650.7
319.24109	2594.8
323.23734	2880.3
327.17023	2639.5
328.15408	2359.3
353.24539	1893.1
361.28882	7271.6
362.29193	2198.9
363.23181	1881.9
363.26849	2515.3
379.22702	1406.9
379.29944	20745.6
380.30133	7562.2
381.20645	1743.5
381.24252	3799.9
381.27921	3128.6
381.30392	2004.8
385.30948	1609.0
397.23724	2946.1
397.30981	15563.1
398.3139	4531.2
399.21622	3427.5
399.25323	3118.9
399.28928	4023.8
415.2482	1533.5
415.32086	9469.3
416.32431	2362.8
417.26416	3443.9
417.30069	2143.4
433.33179	4982.2
434.92245	1326.1
450.23819	1932.7
451.23627	1671.6
451.26468	6350.9
453.24573	3140.2
453.27884	2130.8
475.99042	1347.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003R6
PEPMASS=451.342037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0628; sirius atomic difference: 4C, 8H; buddy atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003R6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003R6
SCANS=2780
ADDUCT=[M+H]+
EXACTMASS=450.3347374
FORMULA=N/A
SPLASH=splash10-00l2-0987800000-5b56e7c409308f5f8900
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.05146	32.0
95.07882	28.0
99.07857	22.0
107.08652	24.0
109.10197	72.0
123.11604	36.0
129.07121	59.0
131.09038	41.0
134.09659	25.0
135.07178	21.0
135.11151	22.0
137.12958	26.0
139.05135	26.0
143.08554	114.0
145.101	93.0
146.10474	17.0
147.11966	58.0
148.1283	38.0
149.10378	27.0
149.12442	38.0
151.11081	25.0
154.0773	22.0
155.05847	38.0
155.08696	42.0
156.1046	29.0
157.10129	51.0
158.10345	25.0
159.11681	130.0
160.12167	54.0
161.13853	23.0
163.10979	77.0
166.08846	40.0
169.10281	244.0
170.10196	69.0
171.12608	24.0
172.12114	70.0
173.12956	91.0
175.07936	25.0
175.11113	30.0
176.06418	29.0
176.11488	35.0
177.1232	20.0
178.12932	25.0
180.10532	39.0
181.10222	18.0
181.14519	23.0
182.07848	24.0
183.1158	57.0
185.13142	45.0
186.10526	27.0
187.149	25.0
189.13164	29.0
195.1219	49.0
197.13156	160.0
199.1093	39.0
203.13959	25.0
203.17982	17.0
205.12105	17.0
207.13486	23.0
209.1342	20.0
211.06708	17.0
211.1385	44.0
213.15002	20.0
213.17181	24.0
214.13438	26.0
215.18758	31.0
217.1524	29.0
217.1954	29.0
219.1813	25.0
221.61064	27.0
223.12601	25.0
223.15147	71.0
225.16368	108.0
226.16537	77.0
227.13463	16.0
227.18022	21.0
229.15773	63.0
229.2023	19.0
230.06706	27.0
231.17021	44.0
233.16724	27.0
235.16666	22.0
237.16333	96.0
238.16605	43.0
241.20097	33.0
243.18562	26.0
244.07117	24.0
245.21771	32.0
247.15089	41.0
251.17894	218.0
252.18376	49.0
253.19012	62.0
254.08768	22.0
254.15926	27.0
254.20067	66.0
255.17337	31.0
257.18753	47.0
264.0849	21.0
264.98349	18.0
265.19876	55.0
269.09866	23.0
269.18732	32.0
270.19318	16.0
271.20572	26.0
272.20883	23.0
279.14127	25.0
280.23401	65.0
281.22644	23.0
283.20834	45.0
285.19217	21.0
287.19797	26.0
290.21274	29.0
295.19617	29.0
297.2204	87.0
300.24344	23.0
302.06638	22.0
304.14368	26.0
304.23691	24.0
305.23138	16.0
306.22925	18.0
309.22531	52.0
311.28137	29.0
312.23196	26.0
313.25095	26.0
315.23425	96.0
323.23239	20.0
324.23386	25.0
331.23236	36.0
333.12741	20.0
334.0936	20.0
335.02795	25.0
337.21457	21.0
337.2467	18.0
337.88058	25.0
338.26407	26.0
339.45535	25.0
341.63712	21.0
342.25314	17.0
343.26208	27.0
350.25977	24.0
352.90646	34.0
353.25534	34.0
361.29193	17.0
363.29956	20.0
371.24323	21.0
377.27121	22.0
379.25555	19.0
379.29935	173.0
380.30383	68.0
385.31274	31.0
387.32147	29.0
394.91516	20.0
395.14172	33.0
395.27567	29.0
395.30725	28.0
396.30542	24.0
397.2453	37.0
397.31152	525.0
397.62033	22.0
398.31421	267.0
401.11801	20.0
403.31903	16.0
409.12985	24.0
412.28494	20.0
413.30121	77.0
414.31055	100.0
415.246	18.0
415.32025	484.0
416.3251	129.0
417.24698	22.0
417.32779	25.0
418.32751	26.0
427.8963	18.0
430.17038	17.0
430.27539	26.0
431.15152	23.0
431.3222	182.0
432.32028	34.0
432.45316	20.0
433.33105	384.0
433.71396	20.0
434.30289	25.0
434.35455	30.0
435.26749	22.0
436.91632	16.0
448.29095	18.0
449.21948	20.0
449.32825	87.0
450.32541	60.0
450.38376	28.0
451.24597	36.0
451.35059	76.0
452.29877	27.0
452.34811	22.0
453.3024	22.0
453.34799	37.0
455.26083	18.0
466.28436	25.0
467.02362	17.0
588.20166	35.0
642.36591	20.0
746.37317	24.0
998.67682	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003R7
PEPMASS=451.342285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0631; sirius atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003R7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003R7
SCANS=2781
ADDUCT=[M+H]+
EXACTMASS=450.33498515625
FORMULA=N/A
SPLASH=splash10-0002-6953100000-276659f66f8be5ddaa63
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.74162	911.7
52.439	716.3
52.804	599.9
55.01847	1098.7
55.0548	5703.4
56.99964	844.5
57.03408	888.7
57.07043	990.9
60.04502	918.8
60.49541	686.1
62.06055	4344.3
63.09434	684.4
64.12284	665.6
67.0547	9210.5
69.07028	10519.5
69.92253	712.8
70.06557	5454.1
71.04958	5695.1
71.08604	1071.5
72.08121	4571.6
72.46165	669.8
73.1109	864.5
73.30453	723.9
74.06039	1763.2
74.10275	722.7
76.5706	813.9
77.71858	693.9
79.05458	5526.4
80.75584	730.0
81.07019	75601.8
82.07349	3169.9
83.04937	1673.2
83.0858	7827.0
84.04481	1079.1
84.08113	1811.6
85.06509	10395.7
86.06026	1000.5
86.09672	8351.6
89.05988	983.2
89.20524	750.8
91.05431	3514.6
93.07008	15416.5
94.0735	1705.1
95.08575	19689.0
96.08923	1196.7
96.20733	801.7
96.62874	800.1
97.06505	3566.8
97.10162	1884.7
99.0807	113794.1
100.08415	6416.9
101.06005	1371.1
101.79973	773.0
102.99541	714.3
103.77215	750.2
105.07032	10464.6
106.28091	877.9
107.04952	977.1
107.08591	23953.0
109.06521	4718.3
109.10162	29763.3
110.10493	3479.9
111.08089	8376.9
112.48231	758.7
113.09642	4236.4
115.0758	6030.8
116.07108	2044.4
119.086	10072.7
120.08131	20048.7
121.07671	1073.5
121.08458	1724.0
121.10164	12353.6
123.08077	3765.1
123.11724	6682.3
124.07626	1867.3
125.09671	14262.7
126.02263	1458.8
126.09988	1298.8
127.11224	6709.1
129.07043	1116.6
129.09155	5602.8
130.06581	869.6
131.0862	8213.0
132.08954	985.7
133.06538	1073.6
133.10175	14836.5
134.10532	1059.6
135.08131	986.3
135.11745	14984.6
137.06035	1434.9
137.097	1782.8
141.09154	1087.2
143.08612	9191.1
143.10736	5158.9
144.06674	915.7
144.08978	868.1
145.10176	20263.2
145.12315	1338.8
146.105	2046.1
147.08089	1268.6
147.11742	19840.9
149.09676	1903.6
149.13301	8637.1
150.13614	1358.2
151.11226	3903.4
153.09128	1088.7
155.08589	1135.0
157.1015	13698.8
159.08101	1279.9
159.09235	2015.9
159.11716	23579.1
160.12062	1933.2
161.09665	1916.7
161.13289	13635.7
162.13622	933.7
163.07571	1261.8
163.11192	4250.6
163.14871	3997.9
164.90361	766.9
165.12788	1117.8
166.0865	1895.8
167.10707	1494.0
169.10158	3709.0
170.10469	1233.0
171.11761	8735.5
173.09645	1005.1
173.13324	11306.1
174.13647	1058.6
175.1125	2991.0
175.149	6870.1
176.15182	1248.9
177.12817	1733.7
179.14398	1338.1
180.10249	4710.2
181.12286	931.8
183.11766	5409.8
185.1333	12853.7
187.14906	7742.5
188.07159	3060.8
189.07547	1082.9
189.12807	1297.3
191.14398	1326.5
195.11792	4712.3
195.13884	1856.9
197.13376	8289.5
199.1492	10769.9
201.16493	6356.7
203.10747	1029.3
203.14368	2027.3
203.17989	970.2
205.15916	1588.7
205.67261	949.4
206.08197	1386.8
207.11295	1326.9
209.13353	3535.8
211.14867	6582.3
212.15256	1089.1
213.16455	6908.5
214.16771	1612.3
215.144	1982.7
215.18031	3390.5
217.12296	1294.7
217.15935	1637.2
223.14885	2942.7
225.16423	1913.6
227.1041	987.7
227.18077	2003.2
229.19588	1152.7
231.17467	1903.8
233.16548	1246.7
235.16982	1069.7
237.16464	1521.1
239.18027	3172.1
241.19554	1752.0
243.17429	1235.5
245.19084	1198.1
249.16406	1182.2
251.17996	7365.5
252.18393	1121.1
253.19582	21471.9
254.19908	4416.0
255.17535	1544.0
255.21167	9099.9
256.21475	3480.8
257.19031	1837.7
262.45456	917.8
263.18024	1178.4
265.19629	1604.4
267.17477	2047.1
267.21127	5900.5
269.19052	6321.1
270.19431	1166.0
271.20621	71693.0
272.20959	14622.6
273.22171	3768.4
274.22397	1453.2
279.21173	1296.4
281.22733	7428.3
282.22998	1254.6
283.20547	4647.0
283.24225	3905.7
285.18503	1169.8
285.22195	1716.2
287.20175	6225.6
288.20428	1221.5
289.21707	9308.3
290.22086	1737.8
293.22714	5771.0
294.21304	1083.0
294.22934	1193.9
296.11423	902.6
297.22192	5211.9
298.22537	1052.1
299.23758	7549.8
300.24152	1047.5
301.25354	3528.4
305.21225	3069.6
305.22781	3258.2
308.11252	1693.9
311.23749	11113.7
312.24158	2029.7
317.24734	1194.7
323.23807	4313.0
325.25281	1190.0
326.12527	1080.1
327.13403	3401.0
328.23633	1149.1
341.24774	4950.8
342.25266	1129.7
349.28943	1631.2
359.26016	1283.1
361.28964	9458.9
362.2941	3801.1
367.30063	5279.0
368.30365	1866.3
379.30017	41952.2
380.30307	13012.6
381.30652	922.0
382.89783	1045.6
385.31104	5748.5
397.31094	47535.2
398.31415	14068.4
403.32013	1074.2
414.78256	1045.4
415.32126	15266.0
416.32465	6288.4
433.33206	11302.0
434.33569	4112.0
447.3139	879.5
447.34778	3757.3
450.32913	1024.7
452.21216	1690.1
452.3381	10049.4
453.21585	1145.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003R8
PEPMASS=451.343151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.064; sirius atomic difference: 2C, 8H, 2N, -2O, 1Si); spectral match to CCMSLIB00005465499, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003R8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003R8
SCANS=2782
ADDUCT=[M+H]+
EXACTMASS=450.335851029436
FORMULA=N/A
SPLASH=splash10-0f9y-2963200000-d2216a1d3454cc64212d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.09637	950.1
53.03967	860.3
54.41105	733.2
55.01859	946.5
55.05502	9305.8
55.96034	686.5
57.03428	1944.9
57.07059	3903.1
67.05492	15243.4
69.0341	5000.6
69.0705	22875.6
70.06592	1755.0
70.07382	1291.8
71.04973	1669.0
71.08591	1518.1
71.3586	1083.8
72.08151	1847.6
76.03982	1327.6
79.05471	8347.6
81.03391	804.4
81.06557	877.7
81.07043	57767.9
81.07536	949.7
82.0658	879.9
82.07386	4315.0
83.04953	3623.0
83.08133	1182.9
83.08604	22664.6
84.08138	6746.8
84.08911	1108.7
85.06129	889.5
85.06527	36916.9
85.10119	958.1
86.06863	1260.1
86.097	1777.3
87.0445	779.8
89.06023	1185.4
91.05454	5421.6
93.0703	19091.8
95.04938	1792.0
95.08597	47501.2
96.08911	3639.5
97.06533	5764.2
97.10163	7688.8
99.08083	20185.5
100.42094	724.5
101.06013	1898.3
105.06383	1244.9
105.07023	18761.6
106.07362	932.3
107.04949	999.7
107.08581	33321.6
108.08104	1010.2
108.08905	2923.1
109.06502	3715.5
109.10143	82244.1
110.07143	4334.1
110.10467	8706.8
111.04391	1606.2
111.08104	5617.9
111.11698	4532.4
113.05979	1298.7
113.09638	12164.2
114.99607	671.6
115.0759	945.8
116.07104	1296.5
117.07	5525.7
119.08559	21962.8
120.08095	1198.9
120.08883	1882.5
121.06493	3789.1
121.10133	28455.8
122.10459	1335.7
122.13835	846.0
123.08041	6486.5
123.11674	13829.3
125.08692	1365.7
125.09618	45395.7
126.09138	11428.5
126.09998	3012.7
127.11201	9812.3
128.07056	1188.6
129.05574	734.8
129.06999	3349.2
129.09125	1190.2
130.06535	1270.2
131.08562	12870.1
133.06461	1519.4
133.10123	25787.6
134.10487	2899.8
135.08066	8599.1
135.11693	18972.0
137.04588	1086.7
137.05907	1379.5
137.09605	4877.5
137.13268	6581.8
139.05042	1221.6
139.07545	949.0
139.11163	3991.1
141.06969	1806.2
143.08554	19977.8
143.10649	3481.7
144.04384	957.3
144.08075	201218.6
145.06425	997.9
145.09239	829.7
145.1011	43080.7
145.12157	1317.8
146.05835	955.9
146.10451	5081.9
147.08055	3562.2
147.11687	25298.1
148.12021	1423.7
149.0961	6130.2
149.13257	18261.4
150.13599	995.4
151.11137	4212.8
151.14767	1467.5
153.12697	904.1
155.07097	802.7
155.08571	6175.6
155.10666	934.6
156.07678	3229.6
157.06166	894.1
157.10098	18686.2
157.1223	4564.2
158.10458	1704.9
159.08034	6375.1
159.1033	1684.3
159.11661	29250.2
160.12039	3457.0
161.09618	6710.5
161.1324	19912.6
162.13664	1281.3
163.07558	1210.2
163.11195	4255.5
163.13461	1353.0
163.14757	8018.2
164.15192	1070.9
165.09123	4192.8
165.12769	7485.2
166.08614	3397.1
167.10602	1207.2
167.14241	858.0
168.10155	1576.1
169.101	20804.7
170.1049	3078.0
171.0815	954.5
171.10205	1210.3
171.11673	30305.4
172.12015	3502.0
173.09586	1850.5
173.13242	17554.7
174.13599	1166.7
175.11201	7104.8
175.14828	9747.7
176.15132	1446.2
177.12732	1802.2
177.16385	4351.8
179.14313	5268.7
180.10265	3240.4
181.10136	4548.5
181.12164	1309.4
183.11671	16302.3
184.09747	1011.2
184.12024	1519.1
185.0952	1373.5
185.13251	17751.7
186.13617	1737.7
187.1116	5804.1
187.14836	15421.6
188.1523	1487.0
189.1273	4836.6
189.16391	6475.8
190.16608	903.5
191.05507	1285.3
191.14293	1372.9
191.1796	914.8
193.12212	1660.9
195.11638	10007.3
196.12137	1403.5
197.11452	933.6
197.13258	25114.1
198.13605	4021.0
199.11134	1432.7
199.14812	23927.6
200.15182	4470.7
201.12749	3452.4
201.16359	19665.0
202.16777	3383.5
203.10756	797.6
203.14311	5134.1
203.17969	4470.5
205.12218	3172.0
205.15808	6777.9
207.17368	3071.0
209.13258	11033.8
210.13591	1509.1
211.14824	18387.6
212.15283	1255.4
213.12932	1820.1
213.16356	45879.6
214.16742	7871.8
215.14323	9336.0
215.18015	7865.3
217.12303	832.4
217.1586	12143.1
217.19502	821.1
218.16096	965.4
219.17429	3447.0
221.13341	1466.1
221.15431	1019.2
223.14799	11894.5
225.12811	1350.7
225.1638	17256.4
226.16737	3578.2
227.1432	4227.6
227.17958	13230.0
228.18256	1343.5
229.15892	10664.9
229.19485	3001.8
230.1619	4794.8
231.13861	1221.2
231.17424	19899.5
232.17731	4147.3
233.15419	1905.9
233.18999	1206.1
235.14891	1517.6
235.16931	12533.2
236.1727	1016.3
237.16423	6600.3
239.17931	13665.3
240.18326	1937.6
241.15825	4859.4
241.19498	16373.6
242.19888	3660.0
243.17422	5719.6
243.2115	1388.4
245.19008	3444.9
249.16362	3909.6
250.16739	1599.5
251.17924	68743.4
252.1826	14785.7
253.1573	1006.8
253.16499	1079.1
253.19499	47577.9
254.19806	10017.8
255.17436	4253.9
255.20975	6295.9
256.1767	1572.5
257.18945	7788.7
258.19302	1166.9
259.1705	1456.1
259.20502	1769.0
263.18011	4416.7
265.19562	10993.8
267.17542	7060.8
267.20923	7647.6
268.17755	1431.4
268.21436	1440.7
269.1897	38906.6
269.22379	1226.8
270.19354	7353.8
271.20535	40451.5
272.2085	7316.3
275.20166	1135.6
277.19681	3661.6
279.20959	19284.3
280.21509	5395.1
281.19083	3388.1
281.22617	13200.4
282.19565	1056.7
282.22995	3596.1
283.17484	943.2
283.20554	8385.7
283.24136	3779.7
285.18851	2610.7
285.22137	5640.6
287.2002	20455.7
288.20297	4417.7
289.21582	4624.9
290.21805	878.3
291.17007	7464.2
291.20889	1259.3
293.19009	1056.1
293.22574	4581.6
295.20572	1352.1
295.24173	4699.4
296.20862	1570.6
297.22086	27409.9
298.22488	5788.5
299.23624	10433.9
300.23993	1864.3
303.23264	1398.2
305.22772	11239.0
306.23172	1712.3
307.24121	3121.3
307.50497	994.6
308.24478	1214.8
309.18134	4176.8
309.22009	3611.1
309.2554	924.4
311.23706	6853.7
312.23969	1032.2
313.21686	1383.5
313.25116	1616.9
315.23209	1752.3
316.23282	1201.1
317.18878	1044.9
317.24698	1675.7
319.24271	5997.0
320.2475	1622.2
321.25778	4157.4
323.23755	11441.7
324.24261	1117.5
325.1532	3782.0
325.25275	2878.1
326.25601	922.5
327.26828	1412.7
333.18103	1101.2
337.25296	5810.3
339.26746	4894.5
340.27234	1281.2
341.24734	3231.6
349.24738	972.8
349.28583	6258.5
351.30402	3547.5
353.28281	1402.3
354.28958	1543.0
355.2999	1609.4
359.25858	8504.9
360.26648	925.6
361.25571	974.2
361.28882	36425.0
362.29309	9940.3
367.29919	6739.2
368.30264	2736.5
369.31741	6087.8
378.28647	3686.5
379.29956	126463.8
379.35104	1650.8
380.30292	32197.4
381.27814	1167.1
385.26523	864.1
385.30893	5835.9
386.31369	979.2
391.29776	1201.2
396.29736	8348.5
397.31067	107738.8
397.38651	1289.6
398.3139	32189.3
403.3205	3248.0
405.3154	1480.2
406.30695	10981.6
414.30847	7207.5
415.26459	876.6
415.32129	86429.8
416.32513	22570.4
432.31863	10793.3
433.33185	88237.3
434.28143	1687.4
434.33597	26720.0
450.24008	15028.6
450.29843	7397.2
450.32022	7045.1
451.22586	10452.6
451.27188	16736.0
451.32675	11180.4
452.31812	28319.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003R9
PEPMASS=451.344196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.065; sirius atomic difference: 4C, 8H); spectral match to CCMSLIB00005465499, "(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003R9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003R9
SCANS=2783
ADDUCT=[M+H]+
EXACTMASS=450.336896316517
FORMULA=N/A
SPLASH=splash10-07c2-2963300000-fe95edd55caadead939a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.13479	1049.7
50.13692	1492.5
50.25714	778.7
53.03931	792.9
55.05495	7637.8
57.03413	1171.9
57.0706	2909.7
67.05486	17345.6
69.03393	898.0
69.07047	11928.3
70.06583	1497.3
70.41917	893.1
70.42274	3370.6
71.04974	3955.6
71.08601	2933.7
72.08124	1045.4
76.03992	11297.3
79.05486	7995.2
79.24677	684.4
81.07044	32251.1
81.07445	656.0
82.07361	1290.7
83.04952	3722.6
83.06081	778.8
83.08604	14884.6
84.08123	4705.5
85.06539	9676.1
86.09673	1316.8
89.06035	1464.6
91.0546	4962.3
93.0703	16067.0
95.04958	1602.9
95.08598	31395.8
96.08904	1151.8
97.06512	3790.9
97.10169	6069.2
98.09692	3489.0
99.08075	6732.0
101.05999	5322.1
105.07024	11362.2
107.04913	1171.6
107.08586	20993.2
108.08152	1006.8
108.08883	1812.9
109.06518	1414.6
109.10146	55626.0
109.10802	1422.0
110.07137	3750.6
110.10487	5005.1
111.04471	869.8
111.08058	4678.5
111.11708	1541.8
113.09615	3221.0
115.07514	3160.1
116.07063	901.3
117.07018	4512.4
119.08578	16584.1
120.08089	1002.6
120.08885	1224.6
121.06499	2761.3
121.10133	20298.6
123.0806	3933.4
123.11702	9339.5
124.07577	1053.8
125.0962	10745.4
126.09118	5658.0
126.09962	750.9
127.11166	4243.6
129.0701	3606.6
130.06514	836.0
130.08679	790.5
131.08571	10709.0
132.08888	840.7
133.06441	1155.7
133.10126	14701.0
134.10509	1531.4
135.08054	4439.2
135.11684	15565.5
136.12057	958.0
137.06049	1084.0
137.09616	4535.2
137.13249	1653.4
139.11156	1662.5
140.03397	1596.3
141.07033	820.7
141.09087	1406.1
143.08556	11305.1
143.10658	3283.3
144.08069	39916.0
144.09181	713.6
144.10159	3329.4
145.101	24964.6
145.12216	3157.9
146.10442	2982.5
147.08018	4126.7
147.11684	19307.8
148.02328	673.7
148.11998	1729.9
149.09599	3780.3
149.13243	12678.0
150.09114	1332.4
150.13596	1620.3
151.11275	2672.9
151.1485	849.1
152.06998	846.3
155.07127	995.2
155.08507	4089.3
156.07611	1242.1
157.10118	14483.7
157.1227	3241.5
158.08136	6026.4
158.10484	1026.2
159.0806	1143.3
159.11678	20639.8
160.02167	3920.6
160.12042	1352.1
161.09596	4260.7
161.13257	15815.2
162.1356	1316.4
163.07468	1571.1
163.1116	3964.8
163.13283	994.8
163.14796	5713.6
165.09074	4463.6
165.12677	3094.2
166.08517	959.7
167.10609	877.8
168.10173	5097.4
169.10114	14276.0
170.10579	945.2
171.11696	16642.6
172.07202	3246.8
172.12025	1798.2
173.09583	1080.4
173.11841	1396.2
173.13225	11846.2
175.07585	887.5
175.11082	5443.9
175.14804	7740.2
177.12729	4024.7
177.16351	2712.4
179.06979	1312.6
179.14276	1315.1
180.10136	1152.6
181.08528	926.9
181.10077	1277.1
183.1169	7894.5
185.13252	10509.6
186.1353	1489.0
187.11157	3745.7
187.14862	9645.0
188.15172	1507.6
189.1273	4339.0
189.16328	7757.4
190.16888	824.3
191.10564	1253.2
191.1442	2500.1
195.11707	4590.4
197.13234	12153.5
198.13657	1135.2
199.14848	12484.3
200.15225	1363.7
201.12756	1789.9
201.1638	9292.4
201.55315	788.2
202.16754	1325.4
203.14319	5462.3
203.17946	3366.8
204.17537	1068.1
205.12178	1814.3
205.15883	3603.2
207.11774	915.8
207.17471	1773.9
209.13326	7299.5
210.13608	859.7
211.14827	20460.4
212.13039	764.3
212.15271	3451.7
213.0909	831.0
213.1308	1158.4
213.16379	39530.7
214.16763	6327.9
215.14345	7836.8
215.17905	11867.8
216.14598	919.3
217.15805	5577.2
217.19383	1140.4
219.1739	1493.3
221.15305	835.5
223.14825	4573.2
225.16382	14283.7
226.16711	1594.5
227.14336	2997.8
227.17934	13208.7
228.18369	1187.6
229.15869	9594.1
229.1947	3991.9
230.16167	3040.0
231.13913	756.1
231.17462	13016.4
232.1777	1450.1
233.15207	1180.3
235.16951	6290.3
236.1515	1010.1
236.17348	776.0
237.16383	4945.6
239.17929	9641.4
240.18318	3122.0
241.15855	1423.0
241.19489	14009.7
242.19807	3388.2
243.17384	5005.0
243.21228	2787.4
245.15234	849.2
245.19023	1312.9
247.17064	821.5
249.16278	2917.6
250.16772	811.3
251.17917	23013.0
252.1591	1369.7
252.18202	6442.0
253.15746	842.7
253.19505	27202.8
254.19987	5902.8
255.21034	4430.6
257.12772	899.9
257.18991	5717.9
258.19299	1562.9
259.20508	3625.9
261.18311	1272.3
265.19443	5736.1
266.19846	827.8
267.17328	1047.9
267.2099	5776.2
269.18951	10034.2
269.22116	1561.4
270.19424	3543.6
271.20581	12025.5
272.20874	3131.8
276.19699	3302.4
278.17438	1314.3
279.20877	6910.7
280.21509	2778.8
281.19299	1089.0
281.22467	5216.3
283.20596	1732.5
283.2413	930.9
285.18777	1184.3
285.22079	1590.4
287.20126	6327.2
288.20236	1087.5
289.21707	1496.0
290.21472	1099.6
293.13525	1447.4
293.18719	864.7
293.22552	1434.0
295.24084	1290.2
297.22125	11895.6
298.22308	1546.5
299.20386	1032.8
299.23648	4130.1
303.13434	2833.6
303.23105	946.2
304.19168	1433.3
305.14789	1107.5
305.2251	3633.0
309.18295	729.6
309.22238	1005.4
311.23566	2855.9
311.27008	872.6
313.21613	1026.1
313.25067	918.4
315.23169	4522.6
317.246	1193.2
319.24069	1385.2
321.21844	1606.4
321.25748	8564.3
322.26138	903.9
323.23688	3184.6
325.15442	1455.8
327.1329	3372.4
327.26636	897.8
337.25256	1045.1
339.22968	2150.9
339.26785	13843.3
340.27045	4968.6
341.24802	1761.1
343.26382	1087.8
344.25967	943.8
345.25769	827.6
349.29031	1167.7
351.30539	2748.5
354.28665	971.7
355.2626	1220.8
357.28003	849.5
359.25711	1277.5
361.29001	13429.5
362.29166	1806.0
369.3179	1141.3
379.30011	43882.8
380.30392	9269.0
387.30176	903.6
388.29413	999.7
396.30026	5201.1
397.31046	100121.0
398.31387	29659.1
399.29016	1122.9
406.30887	6025.2
414.3024	36810.0
415.32129	79782.2
416.27881	840.7
416.32587	20544.9
432.32199	6505.2
433.2648	1144.7
433.33469	33632.7
434.3385	10009.2
450.24918	7717.9
450.29745	5351.9
450.33191	2052.9
451.21964	32016.6
451.27884	8536.7
451.32507	10505.9
452.22491	6837.2
452.31415	20159.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RA
PEPMASS=451.347724
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0685; sirius atomic difference: 4C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RA
SCANS=2784
ADDUCT=[M+H]+
EXACTMASS=450.340424122613
FORMULA=N/A
SPLASH=splash10-0uea-3942200000-5456ce6da1c869826bc1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.02629	1169.0
50.13467	921.7
50.13677	1060.5
50.13864	1604.6
50.14099	2968.2
50.25727	837.3
53.03916	753.9
54.70269	639.9
55.01859	3611.2
55.05499	14705.8
57.03421	1565.9
57.0705	3440.9
59.04986	1018.2
65.03902	713.8
67.05485	15422.0
68.05823	955.9
69.0341	3363.0
69.0705	17052.8
69.93727	5292.9
69.94003	673.0
70.06576	3894.8
70.07356	794.1
71.04974	4600.5
71.0862	4355.7
72.08144	4270.0
74.06068	765.9
76.03978	4218.3
77.63	598.6
78.44679	663.0
79.05483	7459.6
81.03385	928.9
81.07044	33035.5
81.83337	717.7
82.0657	938.7
82.07355	2805.4
83.04976	5718.9
83.08134	1342.8
83.08603	21824.1
84.04449	670.8
84.08128	9323.3
84.08936	1121.1
84.69086	621.5
85.02878	762.5
85.06529	16069.1
85.10152	818.5
86.06051	823.2
86.06863	1172.6
86.09671	3595.0
87.04449	1568.8
91.05452	9077.3
92.05762	1003.0
93.07032	16903.1
94.07363	1511.0
95.04944	4490.6
95.06086	780.8
95.07988	954.0
95.08597	33666.1
96.08898	3001.7
97.0654	5893.5
97.10159	5946.7
98.09667	3159.3
99.04416	2658.3
99.08079	14666.6
101.05984	4449.5
105.07027	15517.7
106.07294	657.5
107.04922	4099.0
107.08579	22610.0
108.08096	3558.3
108.08855	2656.9
109.06498	3648.7
109.10148	38091.4
110.07146	3046.7
110.10493	3525.2
111.04389	2969.9
111.0805	4098.4
111.11718	1496.6
113.05988	1836.9
113.09661	6279.6
114.05545	810.4
114.17815	700.1
115.03957	668.0
115.07558	941.9
116.07077	3967.6
117.06999	4313.4
118.08652	951.6
118.61251	682.1
119.04955	876.5
119.08566	18822.4
120.08083	2766.9
120.08881	1609.8
121.06471	3314.0
121.10137	19659.0
123.04388	946.5
123.08083	5947.1
123.11681	7761.1
124.07596	7894.9
124.08353	1183.3
125.09631	13805.0
126.0825	1208.4
126.09151	22208.5
126.09991	1851.2
127.03905	1790.3
127.11184	4543.4
128.07079	3765.3
129.06982	4440.9
130.06505	3027.4
130.08617	892.5
131.08556	13661.0
132.0891	1488.1
133.0647	4373.0
133.09207	1052.0
133.10136	25717.8
134.09636	3761.6
134.10516	1546.6
135.0443	819.1
135.08052	8703.2
135.11697	13080.1
136.07523	1576.6
137.04587	4763.3
137.05951	4005.0
137.09622	6980.3
137.13222	4129.9
138.09149	3554.7
139.04976	2741.6
139.07568	1289.9
139.11169	5781.2
141.06839	688.9
143.07118	1076.2
143.08542	7907.2
143.1057	839.7
144.04442	964.2
144.08076	17558.9
144.10167	1736.3
145.06407	1161.8
145.09221	741.2
145.10107	24565.8
146.10464	3182.0
147.08022	4905.2
147.11687	21808.4
148.075	1403.2
148.12056	2714.9
149.09607	7729.6
149.13268	7621.9
150.05511	911.9
150.09123	1710.3
150.13606	733.0
151.07535	4471.0
151.11162	4694.0
152.05652	3612.3
152.06917	815.6
153.09053	1178.7
153.12738	716.1
155.07018	849.5
155.08504	3492.9
155.10645	1105.2
156.07671	6150.0
157.10109	11452.3
157.12166	962.5
158.0815	1313.5
158.10545	920.5
159.08026	1808.7
159.11678	19008.4
160.0751	905.6
160.12042	1703.2
161.09592	6257.5
161.13261	16829.9
162.1357	3167.8
163.07491	1471.4
163.11163	5341.3
163.14787	4681.2
164.07043	1211.0
165.09122	7711.3
165.127	3687.6
166.0856	11897.8
167.08902	752.8
167.10609	1602.4
167.14368	848.7
168.10173	10929.4
169.10138	10252.2
171.07959	823.1
171.11665	12018.4
172.12029	1131.4
173.09557	1760.1
173.13251	12219.7
174.13582	1166.7
175.07462	1431.7
175.11188	12192.2
175.14787	8655.5
177.09081	3480.2
177.12726	4872.4
177.16362	4372.2
179.10719	787.4
179.14236	1433.0
180.10187	11574.9
181.10191	3319.9
183.10233	910.1
183.11685	6924.5
184.11932	924.7
185.09584	1508.0
185.13298	10176.0
186.13568	1594.9
187.1114	3145.7
187.14813	11636.6
188.15213	1554.6
189.09065	1345.4
189.12738	3311.7
189.16425	5790.7
190.15912	3660.7
191.10667	2912.8
191.14305	1847.4
193.10443	681.9
193.12187	5996.2
195.11615	3588.3
195.13628	1008.4
197.13226	9762.4
198.13629	1565.2
199.11127	3456.2
199.14839	16133.6
200.1506	1282.6
201.1283	5078.4
201.16399	11421.4
202.0844	1577.9
202.16699	1321.8
203.10657	1307.0
203.14287	5873.3
203.17961	4487.7
204.11072	893.6
205.12222	3853.1
205.1581	8481.8
207.13762	1489.4
207.17419	1225.0
208.09756	1190.3
209.13304	5579.5
209.15158	1028.6
211.11273	1070.4
211.1483	8573.0
213.12738	3965.1
213.16356	18108.2
214.16667	3381.7
215.1078	1171.4
215.1452	5370.8
215.17934	7297.9
217.12215	1487.1
217.15765	4781.8
219.10188	839.8
219.13828	1385.4
219.17468	1809.7
221.1322	1169.6
221.15247	2696.1
223.11346	1110.8
223.14694	3211.9
223.1683	1455.2
225.1264	1352.2
225.16333	7683.9
226.16718	1350.2
227.14326	1770.4
227.17929	7433.0
229.15797	4644.4
229.19466	1455.1
231.1377	2718.5
231.17398	6805.9
233.15215	1430.6
233.18994	1128.7
235.16975	2939.7
237.1638	4367.4
238.16982	1067.2
239.14291	1325.9
239.17909	4928.0
240.18231	808.6
241.15828	3340.7
241.1946	4170.1
243.17422	1843.3
243.21065	1312.8
244.17613	1011.8
245.15331	2770.9
245.19009	1313.5
247.09528	966.2
247.16957	1719.5
249.16368	1335.4
249.18544	1115.7
251.1434	871.1
251.15169	841.0
251.17949	18414.4
252.18274	4017.7
253.19479	16287.3
254.19749	3677.8
255.11395	978.6
255.17455	1712.1
255.20979	3510.2
257.12845	965.7
257.15341	2917.0
257.18933	3237.5
258.19205	821.0
259.16937	1783.9
259.20514	954.9
263.1795	1164.1
265.19455	3942.4
266.19934	1195.3
267.17496	1279.5
267.20981	1765.6
268.17911	1252.4
269.19046	10150.5
270.19315	2953.5
271.17065	1297.7
271.20523	8687.2
272.20764	1854.6
273.18423	3193.6
277.21793	1096.8
279.20956	4365.4
279.23569	1030.6
281.19089	1725.3
281.22565	6383.7
282.19003	962.5
283.16962	1115.9
283.2048	1120.0
284.2081	998.8
285.12228	1256.3
285.18637	1634.8
285.21851	1492.9
286.18802	1229.2
287.19955	4852.1
287.23193	859.3
289.15411	3000.3
289.18561	1041.4
289.2171	3134.5
291.16788	1008.7
293.13431	2983.2
293.18463	1550.8
293.22522	974.3
295.20499	1536.1
295.2399	1501.3
297.22043	8520.6
298.22287	1239.8
299.13699	2961.7
299.20016	1465.1
299.2355	1799.9
300.23727	1524.8
301.1221	1278.1
301.15247	6197.8
301.21451	1043.3
303.16995	3190.3
305.22632	2941.9
307.24237	1186.9
309.21964	920.9
309.25571	1017.6
311.20233	1060.5
311.23477	2312.7
313.15158	1072.1
313.21542	1259.3
315.23096	1382.9
317.14212	7485.2
321.25705	3729.3
323.23529	2644.5
325.15341	6355.8
325.25214	1140.1
326.15594	1110.4
327.13483	2726.0
327.19705	890.9
337.25214	3208.7
339.26877	6268.6
340.27148	1461.4
341.24719	894.9
343.16437	3197.5
344.17007	977.7
344.25714	1000.0
349.28857	1450.3
350.22845	3271.8
355.26205	1669.2
357.27216	1642.7
359.25977	1819.5
361.21475	1130.6
361.28894	10316.2
362.29199	2917.7
367.29874	1368.9
369.31741	1167.9
370.28024	1040.8
379.22232	1717.1
379.3002	39040.9
380.30441	9498.9
387.2988	3170.0
388.25204	1340.2
388.30148	1287.8
396.29858	1692.6
397.23157	1575.6
397.31317	32670.9
398.3158	8433.4
405.31509	4806.0
406.25696	1145.2
406.3071	7708.2
414.30652	9768.8
415.23721	1604.8
415.32727	20526.0
416.32278	4676.7
432.319	2537.8
433.1954	1634.6
433.25412	1825.3
433.32617	24839.6
434.34085	8291.1
450.23828	43412.2
450.29822	9828.0
451.21713	9588.7
451.26581	57443.1
451.31894	9175.6
452.2579	7903.5
452.31238	21663.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RB
PEPMASS=451.356489
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0773; sirius atomic difference: 8C, 8H, -3O); spectral match to CCMSLIB00010124821, "methyl 1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2, 10>.0<5,9>.0<14,19>]henicosane-5-carboxylate CollisionEnergy:205060" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RB
SCANS=2785
ADDUCT=[M+H]+
EXACTMASS=450.3491887258341
FORMULA=N/A
SPLASH=splash10-0pki-2930100000-388806575cf49e347fb2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.14939	151605.0
50.15228	65412.4
50.26102	85297.1
50.26339	51170.2
53.29187	37314.3
55.05487	483697.2
57.07055	268289.1
59.04975	653839.8
60.04502	186619.7
65.03949	35486.3
67.05482	613824.1
69.03365	47420.6
69.07045	965829.4
71.04983	370094.5
71.08598	104461.5
73.0653	255530.6
73.11398	37532.0
74.09681	72081.4
76.43034	36895.8
79.05476	396794.1
81.07036	1618662.2
82.07356	93385.0
83.04919	86668.3
83.08608	608998.2
84.08909	48436.8
85.0652	272525.4
87.08059	66627.1
87.79858	38095.2
91.05456	314251.7
93.06358	82727.6
93.07026	1760048.1
94.07351	92527.4
95.04937	93976.0
95.08586	3255612.2
95.09174	55026.7
96.08911	288999.0
97.06513	221589.3
97.10155	322936.2
99.04443	50984.9
99.08067	451623.8
103.07542	102683.9
105.0701	791111.1
106.0733	105518.1
107.08577	3437335.2
107.09281	61265.7
108.0892	277148.0
109.06493	171592.2
109.1014	3981614.0
109.10857	51691.5
110.10476	289697.2
111.08071	497045.4
111.11673	223109.0
112.83506	47265.4
113.09598	117471.4
117.07072	83497.1
119.0856	1840580.4
120.08893	148785.3
121.06438	71889.6
121.10126	3853479.0
121.10936	66023.6
122.10455	403663.5
123.08058	241951.5
123.11684	1545602.9
123.12702	61079.2
124.11977	134497.5
125.05936	60710.9
125.09608	470363.9
129.06961	101536.4
129.09154	45051.0
131.08557	535742.3
132.08861	62351.4
133.06447	65114.6
133.10115	2157140.8
133.11046	41942.5
134.10477	242280.5
135.08034	145580.0
135.11678	4236846.5
136.12001	517457.9
137.09613	258867.1
137.13246	822847.1
138.13651	53760.3
139.11148	148934.7
141.06931	54949.0
143.08539	563721.7
144.08917	46404.3
145.10114	1228508.2
146.10429	141421.4
147.08034	103762.9
147.11681	1254568.6
148.11992	130237.3
149.09567	156636.9
149.13243	1310976.8
149.14594	65446.5
150.13553	135882.5
151.07494	92595.5
151.11145	234840.0
151.12329	37657.8
151.14838	87431.8
153.12706	156228.7
155.08553	183543.2
156.09077	47679.1
157.10106	775995.9
158.10548	158540.6
159.08026	50743.4
159.11676	1705199.9
159.13194	52518.3
160.1201	196530.2
161.09721	200268.2
161.13242	2115673.8
161.14481	29966.1
162.13599	315727.5
163.11214	200617.3
163.14799	1906106.2
164.15147	254708.2
165.09026	56955.0
165.1273	105949.1
167.14268	234457.1
169.10109	375815.5
170.1062	56221.5
171.08032	47342.7
171.11671	946841.1
172.12048	164888.4
172.76407	36727.4
173.09584	144696.7
173.13246	1214370.5
174.13519	178744.6
175.11226	179691.2
175.13145	69956.5
175.14809	1053413.4
176.15125	194831.9
177.12793	228229.6
177.14499	60032.1
177.16359	5089193.5
178.13075	45589.1
178.1671	696934.5
178.18434	26814.8
179.14325	213117.3
179.17021	76252.9
181.10039	110342.1
183.11652	509872.9
184.12381	82628.4
185.13231	1239611.0
186.13574	230016.3
187.11159	246594.8
187.14801	949971.1
188.11707	44131.0
188.15129	169297.2
189.12712	165335.9
189.16386	617891.7
190.16739	154834.6
191.1093	41344.3
191.1427	181245.6
191.17972	81979.4
193.15831	247852.1
195.11632	156846.5
196.12347	41158.4
197.13239	536025.4
198.1375	118853.9
199.1123	120618.2
199.14787	1126258.9
200.15173	201292.9
201.12831	219434.6
201.16353	755713.1
202.16769	115270.8
203.14304	195496.0
203.17932	200140.3
205.15836	162225.8
207.1172	80314.3
209.13213	211996.7
210.13889	93858.6
211.14777	363567.1
212.15292	119379.6
213.12715	172085.0
213.16379	665699.8
214.16855	132467.0
215.14404	199742.2
215.17911	705155.8
216.14661	66060.2
216.18291	152517.3
217.1595	301027.6
217.19565	74106.6
217.37477	71671.4
217.40009	213926.6
219.13922	42801.9
219.17413	80988.8
221.13225	73838.1
222.13705	47394.8
223.1472	218598.8
225.16328	469235.1
226.17003	114246.3
227.14442	177040.2
227.17929	618987.9
228.18315	96461.8
229.15822	199708.7
229.19484	724449.8
230.19812	117698.2
231.1741	113872.4
235.14798	96878.8
237.16328	286140.2
238.16957	76477.0
239.14377	74483.8
239.17897	508297.7
240.18449	121626.4
241.15919	156359.9
241.19467	653233.8
242.19725	177872.4
243.17516	243984.7
243.20937	216079.0
245.19014	77429.9
249.16328	60299.5
251.17914	179941.8
252.18398	66363.8
253.16278	69103.7
253.19481	955452.2
254.16985	51894.2
254.19879	273353.3
255.17607	107766.0
255.2104	1665577.5
255.2345	30812.9
256.21396	336264.9
257.15607	47123.9
257.18927	260566.3
257.21899	73629.8
259.17062	47918.4
259.20435	63610.2
263.17996	118994.9
264.18472	58215.6
265.19531	265002.9
266.19888	62106.6
267.17535	103779.8
267.20996	361064.0
268.17914	50285.5
268.2131	93278.8
269.18982	206734.4
269.22607	617776.7
270.19595	37826.4
270.2291	152574.4
271.20532	153931.1
272.21017	47396.7
275.16913	41952.3
275.20169	224725.6
277.19559	88691.4
279.17929	50911.9
279.2095	213432.6
281.18915	146282.4
281.2265	254531.0
282.19745	47190.5
282.23105	97377.7
283.20581	628893.2
283.23947	79432.1
284.21051	214836.2
285.21967	144901.1
289.21719	261363.5
291.21112	157468.0
293.19043	93202.3
293.22644	194240.5
294.2316	41079.4
295.20569	165159.0
295.24228	340592.7
296.246	87874.6
297.22211	250311.5
298.22537	58990.5
299.20035	67569.1
299.23615	89406.3
301.2179	62230.4
303.34222	61971.9
305.22473	126661.6
307.24084	217390.7
309.22104	141365.5
309.25748	71545.3
311.23669	145604.3
315.23083	147276.4
316.2338	48641.4
317.2283	69034.3
319.24237	78240.1
321.22052	50778.4
321.25726	214411.6
322.26093	66375.9
323.23627	154514.8
323.27377	46982.7
325.25018	194245.4
327.2308	47726.0
331.24228	79986.9
333.2572	71117.1
335.23328	68574.0
335.2735	91053.0
337.25305	80842.4
343.26364	73876.1
345.25983	55826.1
349.25204	145466.5
349.29364	51170.1
350.25546	83027.0
351.26694	69139.0
353.28796	53540.1
355.26285	79640.0
357.28055	49624.1
361.28723	72294.0
363.26758	595675.7
364.27332	197124.8
365.28363	161686.2
366.28897	72290.4
367.26013	71050.7
375.30298	141376.3
376.30981	117355.1
377.27649	90670.9
377.32089	133409.2
381.27856	157328.9
387.89713	43586.3
391.341	588249.8
392.34326	255117.5
393.31195	82445.3
395.28983	66407.1
401.31982	410007.3
402.32138	205722.3
403.32712	54103.9
405.31522	64234.9
409.31036	81049.5
419.33017	2266565.5
419.39523	91125.2
420.33395	849271.4
421.3392	168980.7
423.36423	255360.4
424.36465	81177.8
433.34515	136546.3
451.35672	4337927.5
452.35928	1825907.0
453.36609	309893.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RC
PEPMASS=451.356748
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 56.0775; sirius atomic difference: 8C, 8H, -3O; buddy atomic difference: 8C, 8H, -3O); spectral match to CCMSLIB00010124821, "methyl 1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2, 10>.0<5,9>.0<14,19>]henicosane-5-carboxylate CollisionEnergy:205060" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RC
SCANS=2786
ADDUCT=[M+H]+
EXACTMASS=450.349448010786
FORMULA=N/A
SPLASH=splash10-08n9-3930100000-d47b61052c950e4d2453
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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50.14944	6987.4
50.15577	7270.0
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57.07049	96665.0
58.06581	27379.2
58.07378	5955.0
59.0496	13621.8
60.04502	497542.8
60.04793	8274.5
60.04853	11362.7
61.04839	9841.7
67.05092	5488.5
67.05482	95092.8
68.05798	5083.6
69.034	12512.7
69.07045	173693.0
70.06537	6905.4
70.07368	10587.7
71.0499	32312.2
71.08606	51922.5
73.02898	4410.4
73.0651	11766.5
74.09693	69142.1
79.05468	50619.7
81.07036	305018.1
82.0735	27535.2
83.04926	13777.3
83.08595	116476.3
84.08915	5961.8
85.06533	37868.1
85.10144	14886.0
89.06009	80002.1
91.05459	53749.4
93.06364	9143.3
93.07027	204428.2
94.07327	20522.5
95.04939	16214.9
95.08585	341795.1
95.09185	5810.9
96.08904	24225.3
97.06506	30432.3
97.10149	92021.1
98.10435	4818.5
99.04375	5459.0
99.08059	19085.8
100.07564	12226.7
101.05903	4766.9
105.07008	120683.9
106.07328	13405.0
107.04906	7509.1
107.07729	10062.7
107.08575	261311.5
108.08889	32340.9
109.06523	30877.6
109.10137	312133.8
109.11391	7868.2
110.09696	6732.3
110.10444	23278.0
111.08015	20694.6
111.11681	40598.3
113.09618	21437.8
117.06998	37460.4
119.08564	176275.2
119.09354	3145.7
119.0954	5518.3
120.08891	19790.6
121.06475	14907.8
121.09116	10850.4
121.10126	248809.2
122.10465	24824.2
123.08048	30546.8
123.11686	189479.2
124.12	19025.6
125.09605	36955.6
125.1323	13970.7
127.1117	13306.0
129.06987	28633.0
131.08542	101694.6
132.08836	9137.8
133.06485	8848.2
133.08588	36691.0
133.10112	364747.6
133.1105	5510.1
134.10431	41337.3
135.08037	27601.6
135.11673	268620.9
135.1342	6813.5
136.12054	36831.1
137.09625	38892.5
137.13246	77597.6
138.13571	7204.6
139.11154	18553.6
141.07028	5547.9
142.15874	9478.8
143.08543	75601.8
144.08861	8982.4
145.10112	131829.0
146.105	16064.1
147.08035	28669.2
147.11662	194448.8
148.1196	21266.2
149.09631	56261.3
149.11958	8600.8
149.13246	131859.4
150.13539	18674.7
151.07487	9665.7
151.11169	39398.5
151.14743	19164.9
153.12724	52785.5
155.08557	43920.4
155.10596	6417.5
156.09007	7997.6
157.06468	5832.9
157.10095	109515.9
158.10468	16633.5
159.07974	12866.5
159.11674	201711.6
159.13193	6900.2
160.12007	29055.2
161.09692	26980.0
161.13235	236165.0
162.1355	33432.3
163.07574	6056.9
163.11205	43354.6
163.14803	88292.9
164.15079	13592.7
165.0912	10905.8
165.12724	25775.5
165.16331	10444.6
167.08511	8882.3
167.10587	7293.4
167.14272	7774.6
169.10092	37658.8
170.10524	11527.8
171.08142	7303.1
171.11673	126402.3
172.11961	21359.0
173.09592	20977.2
173.13231	260684.1
173.14549	5449.9
173.14923	9715.0
174.1356	38381.5
175.11226	25454.0
175.14803	171652.8
176.15181	37259.3
177.09113	9706.5
177.11203	6323.4
177.12735	37253.7
177.16377	69386.5
178.16603	5901.2
179.10606	11170.0
179.14302	83245.7
180.14594	7771.6
181.10092	16347.7
183.11659	60993.2
184.12056	14280.9
185.09428	6021.7
185.1324	140166.1
186.13593	18712.7
187.11159	53651.0
187.14787	155188.5
187.69981	4842.4
188.11499	5673.2
188.15054	24866.0
189.09062	8419.1
189.12669	24281.3
189.16345	80533.1
190.16798	9828.2
191.1064	8669.1
191.1438	26453.8
191.17903	64629.5
192.18306	6106.2
193.12251	10609.8
193.15884	56033.0
195.11626	18320.0
197.09628	6495.1
197.13213	65071.2
198.13652	17919.9
199.11192	13098.7
199.14787	117426.0
200.15179	28118.8
201.12886	30211.1
201.16341	110115.4
202.1302	5581.5
202.16628	20285.9
203.10709	7881.1
203.14362	31346.4
203.17912	49500.5
205.12314	7281.7
205.15903	33156.4
205.19333	9494.2
206.16061	6003.4
207.11745	7945.3
207.13699	5874.0
207.17355	18313.9
209.13266	25218.7
210.13724	5979.0
211.11212	7923.1
211.14769	79943.0
212.15147	19064.6
213.12654	21840.0
213.16362	119655.2
214.16605	20793.3
215.14214	17330.0
215.17935	58949.5
216.18254	13948.5
217.12038	13207.5
217.15846	18841.4
217.19511	31981.1
218.12692	10952.4
218.1539	20159.6
219.13766	8969.2
219.17473	22798.1
220.2047	6087.9
221.13206	11200.4
223.14798	26621.0
224.15204	13845.0
225.12686	6371.9
225.16322	91953.8
226.16812	26836.4
227.14206	10147.1
227.17911	105542.5
228.18256	13415.6
229.1228	5378.6
229.15823	15151.9
229.19537	29360.4
230.198	6619.3
231.17432	38095.3
231.20978	12076.4
232.17668	10158.2
233.18962	10999.4
235.14627	7223.9
237.16324	21385.6
238.16754	10205.0
239.14418	28895.0
239.17856	47369.5
240.18242	11949.5
241.15868	15052.4
241.19421	67528.2
242.19739	14876.4
243.17418	14274.9
243.2097	36561.0
244.21265	8393.2
245.18922	32127.6
245.22459	9488.0
246.19257	7765.5
247.16882	6429.6
251.17805	15975.5
252.18332	6476.9
253.16196	8121.5
253.19452	74581.5
254.19867	29324.7
255.17546	10776.7
255.21019	109434.3
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268.21429	17097.3
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271.23672	11029.2
273.21994	10316.8
277.19196	7434.5
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280.26169	10611.5
281.18872	12893.2
281.22571	36491.3
282.19293	6652.3
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283.20465	25225.7
283.23804	9465.4
284.2063	5843.8
284.24481	5955.9
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285.2533	5996.6
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293.22638	10524.2
295.20621	10429.8
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297.18521	6384.1
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297.25528	8464.9
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309.25735	14139.2
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311.2728	18408.6
313.14108	6200.9
319.24051	6898.2
323.23447	18062.8
323.27304	12385.0
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337.24884	12082.3
337.28815	15581.0
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351.26538	10797.6
351.30685	11775.0
361.25122	5307.6
363.26761	26250.7
364.27142	7588.3
365.28183	11662.0
370.31116	5962.3
375.26486	7400.2
376.27634	9459.6
377.2825	88109.4
378.28522	32220.4
389.319	28954.9
390.3244	8407.9
392.33652	19655.7
393.30432	14656.1
393.35901	59461.5
394.35956	24310.0
405.31244	9822.1
407.22165	4922.5
407.33185	74163.5
408.32996	17336.3
408.3963	4941.2
409.30881	30890.1
410.31174	10270.8
410.39737	11202.9
419.33011	203926.8
420.33334	70079.7
421.34406	22790.7
433.30573	13398.3
435.328	29428.4
436.32889	11697.1
451.21094	8089.5
451.31055	40709.0
451.35696	75186.0
451.42227	104415.7
452.37106	45897.5
452.4173	46448.1
453.3349	80278.1
454.33398	26626.1
454.39902	32486.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RD
PEPMASS=453.335907
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 58.0567; sirius atomic difference: 7C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RD
SCANS=2787
ADDUCT=[M+H]+
EXACTMASS=452.328606982422
FORMULA=N/A
SPLASH=splash10-0a4i-1940100000-21a65bffdce687f119ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05474	14127.1
57.03401	5277.5
57.07044	5151.1
58.27614	2051.7
59.0495	4565.1
61.91179	2140.4
63.02369	2005.6
67.0546	16109.9
69.03394	7713.5
69.0702	29077.3
71.0495	4653.7
79.05434	14167.9
81.07007	63104.9
83.04924	19073.1
83.0856	21658.2
85.06495	14467.8
91.05439	13534.7
93.06995	61556.0
95.0493	16405.2
95.08557	112604.4
97.06496	19707.5
97.10115	7948.8
99.04394	3457.1
99.08036	25473.1
105.06994	59530.5
107.0261	2452.1
107.08556	128880.2
108.08876	2344.1
109.06497	24757.1
109.10127	92258.1
111.08047	21187.5
111.11672	3313.0
113.05971	90140.5
117.06984	3789.8
119.08556	117078.1
121.0647	10091.8
121.1012	112776.3
123.08035	23731.0
123.11675	55686.6
125.09599	22710.8
127.05005	5125.3
127.07561	6068.7
127.11187	2620.6
129.07016	3788.0
131.08548	40173.6
133.06526	3594.0
133.10117	131323.7
135.0712	4083.7
135.08046	32206.5
135.11684	72756.1
137.05946	6068.5
137.09599	17023.6
137.13275	11200.7
139.07582	3851.9
139.11185	8166.1
141.09038	3062.1
143.08577	14891.4
145.06358	2687.2
145.10124	77907.2
147.08054	13227.3
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149.09613	16849.2
149.13252	44690.8
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153.09135	6690.0
153.12776	4753.0
155.08585	6451.8
157.1012	35298.9
159.08067	10329.7
159.11697	71202.8
161.09622	30678.6
161.13277	46878.5
163.07498	5128.6
163.11206	18713.4
163.14796	39087.2
165.09142	6962.8
165.1274	9818.1
165.16374	5604.3
167.10664	2946.3
169.10121	19751.6
170.10826	3761.7
171.08049	5095.8
171.11673	42231.1
173.09633	15792.8
173.13254	87781.1
174.13654	2861.5
175.11237	24850.3
175.14821	101191.2
177.09065	4889.1
177.12822	13685.3
177.16385	47963.8
179.10587	4501.5
179.14264	4807.7
181.10092	5528.2
183.10213	4109.1
183.11685	31955.5
185.09613	8492.9
185.1326	40596.7
187.11209	22279.0
187.14803	90480.9
189.0905	4441.2
189.12733	32135.8
189.14445	2808.9
189.1476	4165.7
189.16364	44143.1
191.10594	3983.8
191.14308	34007.4
191.17943	9332.1
193.15865	28381.4
195.11664	12701.2
195.13466	2716.1
197.09578	4582.4
197.13208	21663.9
199.11159	22981.8
199.14807	46371.7
201.12762	39644.0
201.16386	68763.2
203.10733	3703.4
203.14284	24680.0
203.1797	31432.3
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205.15884	21666.2
207.11714	4449.5
207.13722	3718.7
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219.1386	9153.7
219.17525	14115.2
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221.15366	5030.0
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223.14801	10747.0
225.12794	6428.4
225.16411	12947.4
227.14293	10605.6
227.18007	11983.9
229.12244	3536.6
229.15877	11814.2
229.19518	7100.7
231.13893	19875.8
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233.13345	3720.7
233.15338	15407.2
233.19006	12837.2
235.16895	5425.0
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237.16415	4667.9
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239.17923	9577.5
241.16011	14992.8
241.19562	17698.1
243.1745	19672.5
243.21092	11551.0
245.15318	8946.1
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251.17996	7622.0
252.14801	3007.5
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255.17497	5599.2
255.21042	10948.0
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259.16934	133758.7
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265.19574	7932.0
267.17325	11874.5
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269.18933	8053.2
269.22488	6842.1
271.17114	3313.8
271.20682	6060.3
273.18536	6034.7
277.19528	4148.1
279.17361	4121.4
279.21054	6023.2
281.15662	3075.3
281.18997	8164.9
281.22644	6720.1
283.17139	3849.3
283.20721	6837.6
283.24341	3725.0
285.18652	3627.3
285.21957	4389.8
287.20093	5558.6
291.21121	3021.3
293.22379	3180.5
295.20648	2834.1
295.24188	3887.5
297.18466	4575.5
299.20038	6087.8
305.19055	3265.1
305.22565	3359.7
311.20056	4066.9
313.21646	3816.2
319.20599	3931.3
321.22153	3585.4
323.23816	3272.6
325.2146	4742.2
327.23001	4154.2
331.20651	4374.6
335.2377	6332.0
339.23227	4214.7
351.23389	4898.1
365.24753	3486.0
381.24457	3652.1
389.28143	7266.2
389.32126	10536.3
399.26761	4241.0
405.28003	7969.2
407.29013	9673.1
407.33798	30982.6
409.34555	7002.5
417.27408	16860.3
417.32535	5341.8
423.32919	14533.8
435.27719	30489.2
435.32922	25404.5
453.28824	117059.3
453.34323	59325.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RE
PEPMASS=453.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 58.0608; sirius atomic difference: 7C, 6H, -2O); spectral match to CCMSLIB00010118337, enoxolone CollisionEnergy:205060 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RE
SCANS=2788
ADDUCT=[M+H]+
EXACTMASS=452.3327
FORMULA=N/A
SPLASH=splash10-0a4j-2920000000-ff550e8734537d9c0dee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05497	8553.3
57.07052	2712.9
59.04966	2028.3
59.57572	1629.7
65.58405	1990.4
65.73741	1620.6
65.74146	3335.0
65.74491	2119.6
67.05478	9518.8
69.03387	1801.5
69.07041	25558.0
71.04979	2712.6
77.75687	1832.8
79.05487	7308.4
81.0704	40202.7
81.92649	1670.1
82.07362	1993.1
83.04951	3888.1
83.08592	12142.1
85.06519	2890.1
91.05442	2183.8
93.07016	24863.9
95.08582	57277.2
96.08894	2595.6
97.06486	4734.3
97.10152	3995.7
99.08058	2195.9
105.07001	16806.8
107.08579	49773.2
108.08869	2163.1
109.06462	1918.6
109.10139	61454.5
110.10524	2426.7
111.0807	2261.2
111.11716	3357.1
114.09195	14268.4
119.08553	35834.3
120.08895	2677.8
121.10117	52682.8
122.10463	4895.1
123.11673	22405.0
125.05975	2058.9
125.09627	3285.2
127.11177	3801.4
131.08543	11242.5
133.1011	33111.0
134.10452	1842.5
134.16154	1872.8
135.08049	10221.4
135.11684	45392.7
137.09619	3611.4
137.13242	10303.0
139.07494	2417.4
139.11226	2565.1
143.08604	2419.2
145.10117	22720.4
147.08044	2419.4
147.11668	30077.0
149.0963	3076.8
149.13222	49871.6
150.1364	3770.2
151.11136	2508.4
151.14784	3075.4
153.12613	3018.8
157.10133	8880.3
159.11642	33573.5
161.09601	4618.1
161.13229	26601.6
163.11163	3615.8
163.1479	19803.3
165.12749	2978.7
169.10162	3799.3
171.11659	14691.7
173.09654	2376.2
173.13251	28877.7
173.47943	2216.3
174.13538	3408.1
175.11261	4630.0
175.14803	37602.6
176.15163	7940.2
177.12769	14930.2
177.16403	31122.4
178.16685	3416.5
183.11723	8910.4
185.13193	18775.5
187.03664	16133.0
187.14812	25357.9
189.12755	14876.0
189.16356	33449.3
191.14238	4469.1
191.17915	8592.6
193.15887	4325.8
195.11732	2766.5
197.13229	4825.3
199.14738	19656.8
201.1272	8427.7
201.1638	31552.4
202.1665	3670.8
203.14287	8767.5
203.1788	17177.8
204.18338	2973.9
205.15898	7981.8
211.14771	9402.5
213.16344	18783.1
215.14235	8070.5
215.17943	16028.6
217.15871	8208.4
217.19447	2935.3
223.14742	7115.2
225.16374	3749.9
227.17929	10519.6
229.15938	2811.5
229.19516	7937.3
231.17357	3197.6
237.16327	2524.2
239.17932	11724.3
241.19481	12206.0
243.17485	4367.1
245.15329	2386.4
245.18996	3504.5
253.15852	2756.0
253.1944	4410.9
254.1982	2071.1
255.17387	3223.9
255.20966	4681.8
257.19089	3788.8
259.16794	3986.9
264.69452	2015.9
266.19803	2226.9
267.20981	4584.9
269.22723	3110.7
281.22592	4829.0
285.18521	10405.2
295.24097	4238.1
299.20129	4172.1
304.336	2113.4
305.22571	3041.0
323.23734	4458.9
325.21402	2624.6
351.26624	3676.6
389.32092	10986.4
390.32162	3488.0
407.3295	13048.4
408.33551	2982.2
417.31442	3123.6
435.3259	17350.0
453.33899	24776.3
454.33859	3380.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RF
PEPMASS=453.336266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 58.0571; sirius atomic difference: 7C, 6H, -2O; buddy atomic difference: 7C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RF
SCANS=2789
ADDUCT=[M+H]+
EXACTMASS=452.3289655
FORMULA=N/A
SPLASH=splash10-0ugr-0975400000-8e7d32ec64287d0fd77c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06511	20.0
84.03149	21.0
84.08804	30.0
85.06604	34.0
87.04301	28.0
93.0683	36.0
93.5331	36.0
95.04827	106.0
95.08506	182.0
95.34229	34.0
96.08717	46.0
97.06548	24.0
103.7569	23.0
104.50792	33.0
105.07139	138.0
107.04903	62.0
107.0843	148.0
109.06767	108.0
109.09486	31.0
111.08109	31.0
111.11588	66.0
112.17517	16.0
115.05475	26.0
119.08553	293.0
119.29863	11.0
119.63204	11.0
121.03003	43.0
121.10175	139.0
123.08201	49.0
123.11732	206.0
124.27334	43.0
127.10819	28.0
127.54794	32.0
128.06825	34.0
129.26414	22.0
130.59628	33.0
131.04187	19.0
131.08563	110.0
132.06064	49.0
132.08966	27.0
133.10036	237.0
134.06168	90.0
134.10373	34.0
135.07843	25.0
135.11809	246.0
137.13348	56.0
139.07744	23.0
139.96912	24.0
140.03262	21.0
141.0208	34.0
141.06828	54.0
142.07632	16.0
143.08145	21.0
144.22992	50.0
145.08418	33.0
145.10226	217.0
146.05951	39.0
146.1031	111.0
147.11653	167.0
149.06067	30.0
149.13164	82.0
151.90353	28.0
152.06255	35.0
153.07162	43.0
154.07523	54.0
155.0881	61.0
157.10182	102.0
158.1053	26.0
159.03302	30.0
159.08246	37.0
159.11674	278.0
160.0489	28.0
160.12027	81.0
161.05875	33.0
161.09682	96.0
161.13086	186.0
162.13911	35.0
163.11563	31.0
163.15028	24.0
164.07747	30.0
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165.06857	53.0
165.12384	32.0
166.80513	17.0
167.07082	20.0
167.08937	33.0
168.08672	32.0
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170.10281	22.0
171.11533	141.0
171.29512	18.0
172.08286	22.0
172.12239	55.0
173.1306	180.0
173.48972	28.0
174.10136	26.0
174.13326	54.0
175.04321	76.0
175.06715	40.0
175.11057	214.0
175.14635	75.0
176.15576	90.0
177.02238	28.0
177.1618	41.0
179.08858	29.0
180.09242	18.0
181.06313	30.0
181.09506	53.0
182.07716	50.0
183.11609	89.0
184.11571	22.0
185.13124	63.0
186.10487	26.0
186.13452	46.0
187.04213	70.0
187.06107	42.0
187.11086	68.0
187.1463	118.0
188.00101	27.0
188.11058	27.0
188.15871	29.0
189.05313	34.0
189.1664	82.0
190.16783	75.0
191.1442	30.0
192.14961	26.0
192.1842	33.0
193.06392	38.0
193.12137	36.0
195.11771	52.0
196.13181	46.0
197.09564	20.0
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198.01607	22.0
198.13821	86.0
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199.14528	167.0
200.15236	32.0
200.90573	46.0
201.04924	28.0
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203.14226	68.0
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204.14095	28.0
205.0999	20.0
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206.10802	39.0
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209.13466	84.0
210.13585	44.0
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213.05125	17.0
213.12335	26.0
213.16698	26.0
213.83047	27.0
214.05933	25.0
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216.09511	30.0
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219.11343	28.0
221.13402	33.0
223.07364	32.0
223.15054	51.0
225.07692	24.0
225.16673	48.0
227.09749	29.0
227.14696	58.0
227.21811	13.0
228.14261	26.0
228.83708	49.0
229.08664	880.0
229.1606	69.0
229.19408	61.0
230.09038	90.0
230.30762	29.0
231.00885	41.0
232.11562	32.0
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233.0755	38.0
233.11963	21.0
233.1534	18.0
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236.15451	27.0
236.84396	11.0
237.12312	20.0
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241.08405	53.0
241.15979	32.0
241.1931	67.0
241.79855	14.0
243.10109	96.0
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245.15289	189.0
245.1936	25.0
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248.85143	16.0
249.56622	28.0
251.14639	18.0
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255.2063	84.0
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258.15979	23.0
258.18942	34.0
259.17062	63.0
259.21057	64.0
260.15427	30.0
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263.17975	18.0
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451.19644	17.0
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457.15201	31.0
457.19763	19.0
457.25928	33.0
457.32697	27.0
476.7236	17.0
532.91327	19.0
563.14874	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RG
PEPMASS=453.336398
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 58.0572; sirius atomic difference: 7C, 6H, -2O; buddy atomic difference: 7C, 6H, -2O); spectral match to CCMSLIB00000851678, NCGC00169801-02_C30H46O4_Lanosta-8,24-dien-26-oic acid, 21-hydroxy-3-oxo-, (5xi,13alpha,14beta,17alpha,20S,24E)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RG
SCANS=2790
ADDUCT=[M+H]+
EXACTMASS=452.329097549606
FORMULA=N/A
SPLASH=splash10-0q4s-1941200000-31c0d94fbcef1d35552f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.37093	85247.0
55.05524	63885.6
67.05501	155053.2
69.03416	870500.3
69.03778	51780.9
69.0705	238784.7
71.04988	98360.3
79.05511	121918.4
80.45279	30307.5
81.07047	747560.1
83.08615	146089.9
85.06544	81190.7
86.39944	35717.2
88.68188	32977.8
90.01625	33858.9
91.05482	118927.1
92.00107	40229.0
93.07029	470379.4
95.08598	1161717.0
97.06528	383453.2
97.10143	90892.7
99.08085	64192.7
105.0701	402117.4
107.08585	1417689.6
107.69073	32835.9
109.06494	68170.6
109.10145	924691.9
111.08092	237495.8
111.11694	44275.6
115.05463	41266.1
117.07034	157103.0
119.08569	781303.9
120.45882	37825.7
121.06467	61721.1
121.09229	42960.0
121.10133	1242711.0
123.08066	524889.8
123.11702	371050.9
125.08649	45314.7
125.09623	2705536.5
127.11173	231302.2
129.07005	81231.4
131.0854	573788.1
133.1012	971740.7
133.11078	68689.1
135.08051	144023.4
135.11693	589845.7
137.09619	112679.2
137.13245	86537.3
139.11183	666152.1
141.07057	43574.1
141.09077	91060.0
141.12724	35271.4
143.0851	350428.3
145.1011	1165620.6
145.11185	77834.5
147.08005	83629.0
147.11679	1360799.4
149.09604	391713.1
149.13228	442305.0
151.11205	117508.9
153.09122	40719.3
153.12761	84088.5
155.08553	142001.7
157.10121	761490.6
159.11674	1347793.6
161.09613	166061.4
161.13232	777842.2
163.11153	235384.3
163.14827	218719.8
165.12744	260322.7
169.1012	274599.2
171.11674	780082.8
173.09605	110628.4
173.13251	1237422.2
175.11156	255006.4
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BEGIN IONS
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07069	197.0
93.0712	132.0
95.08704	434.0
105.07098	429.0
107.08635	763.0
109.10228	655.0
111.08112	97.0
119.0864	1032.0
120.0927	82.0
121.06491	79.0
121.10138	799.0
122.10823	100.0
123.11986	227.0
124.08813	87.0
128.06442	79.0
131.08679	351.0
133.10173	798.0
134.10542	161.0
135.08328	245.0
135.11868	1381.0
136.12199	159.0
137.09526	203.0
137.13437	178.0
143.08949	181.0
145.10194	746.0
147.11766	992.0
149.09671	191.0
149.13272	566.0
150.1389	132.0
151.07707	118.0
151.11243	149.0
153.09024	123.0
155.08685	121.0
157.10161	519.0
159.11803	527.0
160.123	95.0
161.09929	111.0
161.13443	817.0
162.13643	244.0
163.11264	153.0
163.14899	573.0
165.12703	108.0
171.11841	421.0
173.09827	96.0
173.13454	633.0
175.11311	183.0
175.1499	2764.0
176.15247	322.0
177.12798	162.0
177.16508	1230.0
178.16623	203.0
179.14558	159.0
185.13403	551.0
187.14891	797.0
189.16457	1453.0
190.16832	290.0
191.1433	134.0
191.18027	231.0
193.16327	311.0
197.13356	180.0
199.14912	490.0
200.15184	123.0
201.16566	1012.0
202.16893	138.0
203.14444	301.0
203.17949	1041.0
204.14546	107.0
204.18401	174.0
205.12117	116.0
205.15808	276.0
205.19504	116.0
207.13847	124.0
207.17535	247.0
211.14882	410.0
213.16479	1386.0
214.16954	245.0
215.14032	114.0
215.18056	802.0
216.18839	116.0
217.15948	247.0
219.13838	146.0
219.17836	105.0
220.14433	86.0
221.15178	377.0
221.18956	86.0
222.15936	96.0
225.16313	159.0
227.17905	714.0
228.18517	153.0
229.15829	176.0
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230.19978	134.0
231.17538	777.0
232.18097	81.0
233.15068	307.0
233.18921	166.0
235.1685	249.0
237.16351	185.0
239.17934	214.0
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242.19955	183.0
243.17711	163.0
243.2159	92.0
245.15489	95.0
245.19153	269.0
247.17168	137.0
251.18349	126.0
253.19592	372.0
255.20911	308.0
257.15372	85.0
257.19012	149.0
259.17062	87.0
259.2066	138.0
261.15259	224.0
261.18665	159.0
267.17899	90.0
267.21216	456.0
268.21573	161.0
269.22437	93.0
271.20084	121.0
273.22629	91.0
275.20071	108.0
279.211	180.0
280.21356	80.0
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285.18018	119.0
287.20151	258.0
288.20331	83.0
293.22665	645.0
294.23282	166.0
295.24347	148.0
297.21228	85.0
299.20227	340.0
300.20575	85.0
301.21179	199.0
305.2251	85.0
307.24631	100.0
311.20306	102.0
311.23575	156.0
313.21756	1108.0
314.21835	105.0
315.20508	87.0
323.2355	90.0
324.20889	86.0
327.23322	107.0
339.23215	2379.0
340.23639	634.0
341.24487	133.0
363.26514	76.0
365.24695	78.0
371.2963	87.0
387.30734	120.0
389.31961	889.0
390.29077	84.0
390.33389	170.0
391.33475	86.0
393.28513	175.0
403.29819	97.0
405.3074	99.0
406.29437	77.0
407.33112	1219.0
408.33154	541.0
409.34033	162.0
417.32004	77.0
419.33206	164.0
420.33719	99.0
421.3089	315.0
425.33823	265.0
434.3132	88.0
435.3259	2624.0
436.32986	1126.0
437.34036	992.0
438.34698	224.0
439.32162	744.0
440.32645	115.0
451.24829	81.0
451.28616	241.0
451.31766	293.0
452.28363	79.0
452.32678	166.0
453.33466	2575.0
454.34167	676.0
455.24332	185.0
455.29001	143.0
455.35281	2446.0
456.35709	538.0
457.33685	351.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RJ
PEPMASS=454.292412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 59.0132) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RJ
SCANS=2793
ADDUCT=[M+H]+
EXACTMASS=453.285112311916
FORMULA=N/A
SPLASH=splash10-0f6x-0329500000-3a2cc978000706f8b4a0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.50072	1008.9
58.31642	1034.6
61.04007	11928.6
74.51064	1166.7
81.07015	6131.7
93.06978	5438.7
95.08549	7438.7
98.02113	2582.0
105.06982	6765.5
107.08566	9230.7
109.10114	6564.0
114.06636	10546.4
119.08541	3262.2
121.10101	5950.5
123.11681	5884.5
131.08566	3273.0
133.10089	8894.1
135.11679	3014.0
145.10115	8025.8
147.11673	9053.5
149.1326	2571.9
157.10083	2710.7
159.11693	15397.9
161.13242	9648.2
163.14796	5524.7
169.10176	2459.9
171.1169	14532.4
173.13191	5836.0
175.14871	3051.8
179.10674	1492.3
183.11731	2032.8
185.13214	5740.4
187.1483	2585.4
193.12288	5087.5
197.13225	2918.8
199.14789	8258.7
206.16272	1576.1
211.14833	2075.1
213.12791	14865.7
213.16336	21078.0
219.13927	2028.5
223.16942	2376.7
227.14409	1951.1
227.18022	2579.6
231.13812	12305.7
233.15346	8493.3
239.17758	1479.9
245.15369	6434.2
247.16795	2500.9
259.16879	4851.8
277.1777	5841.1
278.1777	1448.1
279.21005	7502.3
281.19632	2226.3
281.22595	20282.5
295.2421	1830.2
305.22589	13130.6
323.23642	37053.8
341.2478	303032.3
359.25858	70218.8
377.26761	1687.2
436.27927	2128.2
447.34534	2914.6
454.29269	206786.3
455.23334	2934.1
455.29596	28698.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RK
PEPMASS=454.315439
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 59.0362; sirius atomic difference: 4C, 1H, 3N, -2O; buddy atomic difference: 2C, 5H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RK
SCANS=2794
ADDUCT=[M+H]+
EXACTMASS=453.308138711229
FORMULA=N/A
SPLASH=splash10-000x-1269000000-81682393dba30a1d9ed2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.06129	1399.2
60.04514	1099.2
60.08141	2196.2
61.04027	1354.2
61.28127	1192.0
65.60903	1129.4
69.07067	1564.8
70.0423	1045.6
72.08146	1312.9
77.82127	1158.6
81.07029	5663.8
84.0811	1616.0
86.09687	1388.0
92.65813	4329.2
92.66447	5488.2
93.07032	1819.3
95.08584	8551.3
105.07046	2271.0
107.08591	4643.6
109.1013	1525.0
111.08022	1796.3
119.08575	2121.8
121.10116	2343.4
122.10503	1200.3
123.11656	1870.0
124.47866	1189.6
128.44295	1115.9
133.10121	4555.9
135.11659	2613.3
140.11101	1111.5
147.11655	5501.6
149.13243	1788.2
155.7341	1115.8
157.09975	1406.3
159.11646	8851.9
160.13297	1910.1
161.13211	6929.6
171.11583	2464.0
172.94603	1274.2
175.14799	2515.4
177.12703	1782.1
187.14816	2913.1
199.14821	1292.6
203.18237	1214.3
213.12746	5940.7
213.16313	8572.8
217.15811	1880.1
231.13803	7289.4
233.15379	2706.0
237.15656	1179.0
237.18056	1286.5
247.16588	1746.2
279.20963	2516.0
281.2251	9493.4
282.27875	107117.9
282.3103	2956.0
283.28305	2775.6
285.18433	1591.2
293.173	1327.2
305.22626	7601.0
323.23596	21544.1
341.20377	2805.6
341.24695	172378.8
341.29007	2123.3
342.25098	7935.4
358.24744	4383.9
359.25626	18858.2
413.22769	2620.0
454.29822	6869.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RL
PEPMASS=454.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 59.0608; sirius atomic difference: 7C, 7H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RL
SCANS=2795
ADDUCT=[M+H]+
EXACTMASS=453.3327
FORMULA=N/A
SPLASH=splash10-0a4j-1930000000-5042cd9fff01de1dc94f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03899	1884.5
54.02641	1645.0
55.05486	20426.6
57.03411	3263.5
57.0705	10443.4
59.44059	1601.4
65.84125	4100.4
65.84799	2585.2
67.05491	17140.3
69.034	1901.3
69.07049	35156.7
70.0736	1784.0
71.04961	8053.4
71.08619	2070.3
72.62002	1792.6
75.04474	1727.0
76.12705	1821.2
78.5837	1560.5
79.05469	15329.2
81.07043	88455.0
83.04961	3246.1
83.08609	38866.2
85.06519	8541.6
85.10184	2395.2
91.05492	11945.0
93.07034	56854.9
95.04984	3203.7
95.08595	149053.8
96.08929	3370.9
97.06525	12064.7
97.1016	18353.4
99.04455	3516.4
99.08089	18004.6
105.07017	50306.5
106.91965	1599.2
107.04955	1659.4
107.0859	122193.7
108.08934	6268.1
109.06512	10449.2
109.1015	139933.7
110.10484	4144.4
111.08104	13067.1
111.11714	9076.2
113.09643	3691.5
114.09153	2343.5
117.07005	8292.6
119.08577	101997.2
120.08901	3608.9
121.065	7559.1
121.10141	152306.8
122.10458	12727.6
123.08066	18486.3
123.10858	2870.0
123.11705	68175.4
124.12054	1838.6
125.09599	12392.5
127.11197	7701.1
129.06973	3226.9
131.08557	37001.9
133.10127	137566.6
134.10475	7985.3
135.0808	22457.6
135.11694	121027.1
136.08359	1869.7
136.12035	6317.6
137.09593	20802.3
137.13257	34530.8
139.07541	2122.5
139.11179	7532.0
143.08539	17210.8
145.10121	72865.7
146.10469	2389.9
147.08118	3671.2
147.11687	142464.6
148.12003	10072.2
149.09612	22243.0
149.13254	69521.5
150.09999	2094.4
150.13544	2811.2
151.11177	13065.9
151.14838	7798.4
153.07036	1681.7
153.09116	18926.3
153.12733	3043.8
155.08575	6952.3
157.10127	37633.7
158.10577	1767.1
159.08052	3649.5
159.10335	1764.9
159.11691	112175.1
160.12053	10712.9
161.09671	15105.2
161.13257	150127.5
162.13618	9427.6
163.1118	19704.0
163.14816	49455.2
164.15227	2102.2
165.09111	6793.3
165.12804	12546.6
167.10623	12638.9
169.10109	12436.7
170.10739	2234.7
171.1169	47294.8
172.12074	2359.9
173.09625	6563.0
173.13263	107421.5
174.1364	10183.9
175.11217	24911.7
175.14818	111176.6
176.11584	3562.3
176.15198	9549.0
177.09087	3254.0
177.12781	28100.3
177.16391	44034.1
178.13165	2013.7
178.16777	2610.8
179.10669	10879.5
179.14288	14103.9
181.12234	3878.5
183.11703	17367.9
184.12227	1850.8
184.16785	1581.4
185.13264	54357.1
187.11253	8836.4
187.14821	107996.2
188.15208	9516.1
189.09111	2100.5
189.12759	27537.1
189.16376	74200.7
190.13054	3123.4
190.16718	3162.7
191.10724	2023.1
191.14326	25882.0
191.16003	2015.8
191.16301	2002.9
191.17932	22353.7
192.14679	1950.8
193.1227	9663.0
193.15837	11682.6
195.11676	3075.8
197.13257	18349.3
198.13596	2926.3
199.11072	2333.0
199.14844	47368.3
200.15186	9523.0
201.12735	8438.3
201.16388	114685.9
202.16757	6646.3
203.10527	2130.7
203.1432	34877.2
203.17944	56147.9
204.14746	2268.0
204.18282	3868.3
205.12239	7221.0
205.15916	39516.0
205.19568	7625.5
206.16304	2853.9
207.13785	10083.7
207.17503	3579.1
209.13263	6200.4
211.11446	1708.5
211.14828	21103.0
213.12756	2782.7
213.16383	42370.1
214.16716	4104.5
215.14455	18798.2
215.17937	73600.8
216.18324	3845.7
217.12343	2686.0
217.15891	32676.1
217.19481	22007.5
218.16211	2225.6
219.13795	8378.7
219.17458	17275.4
221.15416	11060.6
223.14795	9340.8
225.16377	16922.5
226.16858	2270.5
227.14348	3134.3
227.17963	32696.3
228.18246	6449.8
229.15868	14657.7
229.19466	16928.6
230.16338	2099.3
231.1375	11210.6
231.17424	23731.8
233.15421	13319.5
233.18971	10131.3
235.16927	12048.5
237.16362	7907.1
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239.1788	12812.7
241.1584	4189.6
241.1958	16439.0
242.19757	2074.6
243.17319	12193.2
243.2112	10246.4
245.15372	5992.2
245.18982	12134.6
247.16916	10919.9
249.18394	5778.3
251.17908	4055.1
253.19501	17922.8
254.19998	2313.9
255.17516	2916.0
255.21039	19372.7
257.18854	6901.0
257.22653	3704.6
259.17029	3883.2
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261.18533	7181.4
263.17899	2368.3
265.19415	4174.4
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269.19028	3266.8
269.22614	11998.4
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273.22141	8691.8
279.21112	6545.0
281.19263	2234.6
281.2254	7971.0
283.20523	7676.7
283.23987	2354.0
285.22162	9932.4
287.20206	2296.1
287.23389	2170.7
291.2106	2870.2
293.22559	7008.4
295.24146	2953.9
297.22195	3628.0
299.20062	2550.5
301.216	7581.1
305.2247	3059.5
307.24161	4032.8
309.22052	2481.0
309.2561	2278.4
313.21317	1844.7
315.22913	2227.7
321.25797	2323.7
323.23773	3071.7
327.23068	2180.2
333.25632	2384.8
335.23651	2835.6
337.25281	2149.0
339.2301	1964.3
349.25189	3570.8
353.24579	2921.0
363.30374	3985.6
365.2836	3194.3
367.26382	11800.1
377.28183	4101.2
379.25739	2326.6
379.30194	13894.2
380.3045	2990.5
381.27536	2876.4
381.31573	10738.0
383.29623	3036.3
391.33722	2841.3
393.27856	2197.0
395.29004	3028.8
397.30801	3505.5
401.32184	3944.7
407.32904	10447.2
408.33417	2569.8
409.34641	23498.6
417.31506	8549.1
419.33234	17042.5
435.32703	15026.2
436.32886	9064.9
437.34326	52420.5
453.34314	11982.9
454.34668	3334.2
455.35284	10976.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RM
PEPMASS=454.366394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 59.0872) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RM
SCANS=2796
ADDUCT=[M+H]+
EXACTMASS=453.359094042969
FORMULA=N/A
SPLASH=splash10-001m-3910000000-ef8fa56ed523066f4761
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.81882	41.0
67.02814	41.0
67.05434	513.0
69.06984	94.0
77.03874	232.0
79.05395	1339.0
80.05856	100.0
81.06995	1101.0
82.07265	79.0
83.08524	241.0
85.06302	67.0
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91.05418	1837.0
92.05788	129.0
93.06981	1339.0
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94.07356	182.0
95.04964	56.0
95.08543	1339.0
96.08948	104.0
97.06459	60.0
100.11247	42.0
101.06966	104.0
103.05349	96.0
105.04469	86.0
105.06972	1208.0
106.0741	144.0
107.08574	755.0
109.06533	139.0
109.10122	407.0
110.10452	88.0
111.04276	45.0
111.0794	89.0
113.00005	349.0
115.05413	91.0
116.05751	56.0
117.07011	837.0
118.07542	119.0
119.08581	1207.0
120.09125	119.0
121.06339	72.0
121.10108	809.0
121.11541	52.0
122.10713	65.0
123.08024	98.0
123.11613	94.0
128.06029	185.0
129.06992	698.0
130.07611	315.0
131.08563	1226.0
132.08884	142.0
133.10132	981.0
134.10406	173.0
135.08073	96.0
135.11586	506.0
137.09358	111.0
139.07454	54.0
141.06924	248.0
142.07745	82.0
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144.09074	85.0
145.1013	948.0
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147.11609	549.0
148.11992	51.0
148.13115	47.0
149.09692	82.0
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154.07428	79.0
155.0598	59.0
155.08421	283.0
156.09193	112.0
157.02652	218.0
157.10098	710.0
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159.1167	560.0
160.12204	96.0
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163.08385	44.0
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165.07191	66.0
165.08983	141.0
166.0775	62.0
167.08636	216.0
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169.12238	42.0
170.10291	93.0
171.11647	610.0
172.11943	140.0
173.13232	463.0
174.13695	111.0
175.14644	179.0
179.08858	93.0
180.09377	55.0
181.10123	258.0
181.12402	94.0
182.10707	45.0
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184.123	106.0
185.13391	504.0
186.13423	119.0
187.14745	355.0
189.12799	50.0
193.10199	81.0
194.10622	52.0
195.11705	138.0
196.11882	60.0
197.13301	297.0
199.1494	278.0
200.10818	44.0
200.15392	85.0
201.16304	70.0
207.11569	139.0
209.13327	98.0
210.13953	109.0
211.14941	220.0
212.15247	67.0
213.16269	249.0
213.18201	50.0
214.16437	65.0
218.16193	41.0
219.11772	43.0
219.17538	46.0
221.13133	120.0
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223.14763	121.0
225.16432	146.0
225.18651	49.0
227.17957	177.0
229.17915	56.0
231.18251	62.0
233.13179	57.0
235.14795	80.0
237.16261	121.0
239.14963	180.0
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240.15646	69.0
240.18973	48.0
241.15231	86.0
241.19479	45.0
243.17442	56.0
245.19052	44.0
247.15347	42.0
249.16025	87.0
253.19388	151.0
254.20425	60.0
257.18686	74.0
262.14804	43.0
263.18094	108.0
265.19479	60.0
266.19354	44.0
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273.21976	63.0
279.20633	78.0
281.22845	84.0
285.22354	56.0
291.20505	46.0
299.23691	54.0
301.21658	46.0
305.23074	63.0
309.25681	63.0
310.22476	59.0
311.23642	48.0
313.25607	42.0
319.24576	48.0
321.2662	47.0
323.2352	111.0
325.25586	46.0
333.25125	57.0
337.25363	85.0
338.25558	48.0
339.27499	45.0
341.30414	57.0
365.2883	46.0
375.28995	166.0
376.29092	82.0
379.28485	85.0
401.31641	59.0
405.30649	67.0
407.31546	165.0
419.33606	218.0
420.33371	185.0
421.27277	43.0
435.25897	46.0
437.34076	233.0
438.3486	180.0
439.34607	86.0
453.31641	47.0
453.34509	77.0
454.28909	43.0
454.35565	54.0
455.35406	66.0
456.34808	69.0
457.33191	79.0
457.36023	59.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RN
PEPMASS=455.311126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0319) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RN
SCANS=2797
ADDUCT=[M+H]+
EXACTMASS=454.303826138594
FORMULA=N/A
SPLASH=splash10-0006-0229000000-a0fdc297c517c313ea24
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.00307	1344.1
55.05464	1312.1
61.04003	23113.7
62.06023	2600.6
67.05456	2324.1
79.05439	1731.1
79.71324	1197.3
81.06998	13639.1
83.08527	5796.9
91.05408	1814.9
91.91513	1564.4
93.06974	8380.7
95.08526	14666.0
105.06985	13969.3
107.08551	18596.8
109.10086	8077.3
114.06606	7304.1
115.26167	1354.5
119.0858	15357.8
121.10098	12990.6
123.11648	5515.9
131.0856	8148.7
133.101	13199.3
135.11647	6936.4
137.0957	1454.0
143.08543	3563.9
145.10147	13950.2
147.11676	15492.3
149.13251	6922.2
153.09042	2516.2
157.10112	6025.1
159.1167	37461.1
161.13225	17418.8
163.14871	2142.5
169.10109	8465.7
171.11661	27702.0
173.132	12365.6
175.1476	7294.4
175.54628	1426.2
177.12755	2179.5
179.10669	6227.1
181.12257	2236.4
183.11726	1848.4
185.13225	15619.9
187.1476	8272.8
189.16371	3309.6
191.10652	2218.0
193.1219	5439.9
195.11671	2200.8
197.13242	7265.7
199.14764	22633.9
201.16391	3179.2
207.13693	2246.4
209.13153	1735.7
211.14684	2351.1
213.12788	35225.6
213.16344	44185.6
214.16818	1599.4
215.14368	3181.8
223.14835	2759.3
225.16325	1559.3
227.14302	2373.6
227.17899	7620.0
229.15874	2883.4
231.13766	23476.9
233.1535	13897.8
239.17928	3214.1
241.15797	2279.8
242.1893	2056.8
245.15363	10796.8
247.16867	13640.9
253.19553	2072.2
254.20314	6305.7
259.16843	9965.8
261.18536	2238.1
263.17786	2420.9
273.18359	2090.8
279.15594	1804.6
279.21179	16642.5
280.18518	1872.0
281.19388	2860.3
281.22522	41024.7
282.23041	3121.8
285.1832	2395.9
295.24005	2639.6
299.19846	5224.2
305.22598	25527.6
306.22754	1573.5
323.23663	85838.5
324.23947	5978.4
341.24738	693846.3
342.25067	74415.9
359.25775	176242.1
360.26059	19572.2
377.26846	3478.3
447.34561	6395.2
454.29398	6485.1
455.29828	5126.3
456.30768	2350.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RO
PEPMASS=455.311757
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0326; sirius atomic difference: -1C, 8H, 2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RO
SCANS=2798
ADDUCT=[M+H]+
EXACTMASS=454.304456536051
FORMULA=N/A
SPLASH=splash10-0006-1319000000-b770c73e8df520371c28
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.91529	1208.1
61.04013	6841.2
62.06049	1652.5
66.80777	994.3
79.05441	1977.3
81.07	5268.2
82.31081	1133.0
91.05443	1475.4
93.06989	4628.2
95.08533	3108.1
105.06958	2140.1
107.08558	5364.1
109.10108	1571.3
114.0662	22779.1
119.08529	4971.8
121.101	1900.6
123.11678	2170.6
131.08498	1395.4
133.10095	2922.6
145.1013	5855.4
153.09073	1230.6
157.10042	1853.6
159.11649	8854.4
161.13255	6682.4
171.11662	8013.1
173.1328	3139.4
179.10536	1497.7
185.13255	3169.4
193.12225	1606.7
197.13295	1940.8
199.14804	5883.8
213.12691	4722.9
213.16335	9634.6
231.1377	4595.9
231.40813	1284.8
233.15442	2332.4
245.15271	1993.4
259.16788	2190.0
279.15677	7999.5
279.1925	6529.0
281.22556	6987.9
305.22559	4797.3
323.23718	14765.9
324.23889	1933.1
341.24744	157141.5
342.25098	19746.7
359.25824	41709.9
360.26038	2548.8
447.34573	1811.3
453.27609	1479.1
454.29236	11794.4
455.29562	8062.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RP
PEPMASS=455.311436
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0322; sirius atomic difference: 4H, 4N, -2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RP
SCANS=2799
ADDUCT=[M+H]+
EXACTMASS=454.304135952426
FORMULA=N/A
SPLASH=splash10-0006-1319100000-e8b7839d325e7199f925
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.11393	981.1
53.27759	949.3
54.30825	1077.2
55.25266	1041.4
60.7387	1211.1
61.03998	12651.5
69.07027	1319.0
71.08569	1627.4
74.92278	1268.1
81.07011	6009.0
83.0856	1788.2
89.05954	9678.5
93.06961	2759.7
95.08541	7144.6
98.02116	2015.8
103.0753	2360.2
105.06976	6111.8
107.08554	8257.8
109.09977	1431.4
114.06632	7021.4
119.08526	5321.2
121.10132	5923.0
123.11665	1654.7
124.04247	1312.8
124.18415	1351.8
131.08548	1852.5
133.08586	1440.7
133.10104	5590.6
135.08107	1523.4
135.11649	2650.6
143.31386	1379.8
145.10081	2936.6
147.11681	7402.2
149.13214	2302.9
151.09662	21858.2
157.1006	2336.0
159.11693	15664.3
161.13234	6864.1
163.34404	1412.2
165.70351	1242.4
171.11658	11215.0
173.13281	5193.0
175.14771	1527.6
181.12135	1535.4
185.13237	5606.3
187.14806	3053.8
193.1214	1568.7
195.11665	1936.1
197.1321	3260.8
199.14787	6719.2
213.12762	13157.2
213.16348	11444.0
223.14799	1780.0
227.18016	2903.3
228.29033	1265.4
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231.13803	7420.5
231.31445	1423.1
233.15468	2589.2
241.15732	1337.7
245.15305	1734.3
247.16776	4826.3
259.16833	2219.9
263.22147	3147.2
279.15973	2066.9
279.18805	4007.9
279.21341	2874.8
280.03232	1680.3
280.18961	1648.6
281.22577	13251.3
285.18347	1569.6
305.22592	9764.5
313.17282	1521.7
323.23694	27344.4
324.24191	2105.3
326.22626	1464.0
341.24762	262675.7
342.25119	25822.2
359.25803	56242.2
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360.26031	5084.4
407.7085	1535.1
454.29211	30562.5
455.29776	18254.6
456.29929	1702.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RQ
PEPMASS=455.311431
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0322; sirius atomic difference: 6C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RQ
SCANS=2800
ADDUCT=[M+H]+
EXACTMASS=454.30413113686
FORMULA=N/A
SPLASH=splash10-01r6-3947100000-c1e0f6fb84ec641374d5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.04989	982.2
61.04	1671.4
63.56277	1140.3
65.65897	1060.5
67.05454	2051.3
69.06996	1926.7
79.05446	1519.6
81.07005	6384.0
85.02824	2020.8
85.06464	1624.6
90.09364	1384.4
91.05418	2138.0
93.06987	2415.8
95.08531	6722.8
99.08035	2061.3
105.0699	1845.0
107.08568	2954.1
109.10143	2777.0
111.04385	1213.5
114.06617	36467.4
119.08573	3109.6
121.10123	2505.8
123.11697	1923.0
131.08537	2233.4
133.1011	5589.3
135.11707	2169.3
143.08571	2150.7
145.10046	2392.6
147.08058	1428.7
147.11674	1954.6
149.09589	1592.1
149.13223	1416.2
157.10078	1469.6
159.11728	5265.0
161.13252	1664.2
163.14856	1932.0
169.10085	1544.2
171.11613	2914.3
175.14789	1945.2
183.11676	1490.8
199.1123	1814.9
199.14758	1460.7
201.12575	1478.3
201.16367	1769.6
213.164	3027.7
221.15338	1294.7
225.12729	1318.0
227.14374	1888.9
245.15369	1927.7
260.19244	2245.0
279.15686	10212.4
279.19257	17469.3
279.22519	1836.4
281.22653	2757.5
297.18054	1683.7
305.2262	1878.0
323.23621	2928.8
341.24786	46881.2
342.2507	5780.0
359.25781	15458.1
395.17276	1623.2
454.28836	1583.1
455.25629	10302.4
456.31137	3044.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RR
PEPMASS=455.312112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0329; sirius atomic difference: 4H, 4N, -2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RR
SCANS=2801
ADDUCT=[M+H]+
EXACTMASS=454.304811622969
FORMULA=N/A
SPLASH=splash10-0006-1319200000-7106e90a53588ddae268
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.04956	1318.2
60.56107	1107.1
61.04005	2321.5
62.0605	2727.3
63.07471	1101.9
77.72333	1203.1
81.07001	1856.8
86.09701	1315.6
88.88557	1195.8
89.05973	2084.4
93.0697	1773.8
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103.07525	5048.6
107.08538	1693.5
114.06584	11341.3
117.43024	1344.6
119.08569	1687.4
123.11635	1569.1
145.10114	1354.9
149.13165	1673.0
151.09653	7080.6
156.46078	1433.0
159.11673	5270.7
161.13222	2312.8
171.11658	2041.1
173.13264	1426.0
175.14819	1526.3
185.13237	2174.5
187.14813	1626.5
193.17419	1181.0
199.14676	1370.5
213.12766	5422.8
213.16403	2781.6
231.13684	1843.9
233.15488	1510.8
259.16913	1657.6
263.17731	1496.5
263.22037	1370.9
279.15436	1537.1
279.18982	2474.9
281.22668	3020.0
305.22543	2615.6
323.23605	10161.7
341.24759	87533.5
342.25009	6517.2
359.25824	20241.3
360.26227	2698.1
361.25735	1836.3
454.29312	19629.4
455.29608	11866.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RS
PEPMASS=455.312663
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0335) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RS
SCANS=2802
ADDUCT=[M+H]+
EXACTMASS=454.305362863624
FORMULA=N/A
SPLASH=splash10-0006-0219200000-1ac05e0df08f5e5236a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.80736	1109.8
59.04971	1420.1
61.04004	1596.7
70.12764	1230.0
72.96828	1121.8
78.64677	1106.4
81.06971	1706.5
82.39976	1183.9
91.80102	1158.0
95.08569	1606.0
103.07542	6984.8
105.07005	1653.8
107.08541	2331.7
123.1172	1808.1
133.10132	1676.6
149.09625	2850.4
159.11665	2486.3
161.13295	1376.9
167.14278	1414.2
175.14911	1799.9
187.14781	2014.4
199.1492	1601.1
205.76805	1229.2
213.16328	4865.8
217.50021	1364.1
231.13805	2969.4
279.15762	2530.9
279.19318	2120.3
281.22534	5111.2
305.22415	2954.9
323.23801	11783.1
341.2478	74184.6
342.25266	8770.1
346.09192	1337.6
348.04977	1428.4
359.25714	16793.3
360.26242	2767.3
408.89352	1413.3
411.80728	1597.2
454.29327	21274.4
455.29459	11825.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RT
PEPMASS=455.313028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0338) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RT
SCANS=2803
ADDUCT=[M+H]+
EXACTMASS=454.305727969232
FORMULA=N/A
SPLASH=splash10-0k96-1119500000-12020262bd88f6de0b50
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.06237	1045.2
51.43559	1024.4
51.76848	1187.2
51.82061	937.7
56.65874	915.1
61.04002	2634.5
68.78629	1079.3
76.99672	1025.7
79.31773	1269.2
81.07018	1396.2
90.08609	978.0
91.93009	1212.6
100.94061	1144.0
107.08567	1955.3
111.83158	1112.4
123.11716	1574.8
135.11667	1210.9
145.10109	1181.5
159.11682	2264.6
171.11607	2021.3
174.93835	1243.2
185.13231	1391.2
201.7421	1570.3
202.11125	1557.1
213.12741	2273.4
213.16368	2861.2
227.14362	1213.0
249.123	1487.4
252.23134	1151.8
281.22614	2578.7
305.22684	1842.5
323.23618	6608.1
336.70697	1257.5
337.03302	1349.8
341.24753	63024.8
342.25085	5119.3
347.1077	1376.7
357.36298	1487.6
359.25842	17508.1
418.79153	1258.8
454.29272	35554.8
455.29568	20464.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RU
PEPMASS=455.3157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0365; sirius atomic difference: 6C, 4H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RU
SCANS=2804
ADDUCT=[M+H]+
EXACTMASS=454.3084
FORMULA=N/A
SPLASH=splash10-0a59-2941100000-fedc7f97d7fe406f990b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.07616	5761.6
79.05444	34139.3
81.03364	6501.3
81.07006	145126.2
82.87341	1983.5
83.0492	15288.8
83.08568	95501.2
85.02858	5148.6
85.0649	23538.0
85.1013	18094.7
86.09674	3831.7
91.05417	26586.9
93.06995	80433.6
95.04915	22054.2
95.08556	166195.8
96.08884	2974.3
97.06479	35039.3
97.10124	90398.8
98.98419	2751.0
99.04433	7404.2
99.08041	15622.4
104.10709	22918.3
105.06288	3378.6
105.06995	59907.1
105.07665	4832.5
105.11056	7146.4
107.04938	6208.7
107.08556	150874.3
107.6804	2397.6
109.06486	38792.4
109.10124	165873.7
111.04388	4804.9
111.08049	39689.3
111.11674	25044.6
113.05952	3479.4
113.09602	32351.7
117.06984	17189.5
119.04977	4981.3
119.08559	85375.4
121.06498	31631.2
121.10117	121209.7
123.04423	2848.4
123.0806	38543.6
123.11681	81640.9
125.05982	6590.5
125.09622	48975.3
125.13245	6972.8
127.07586	4522.6
127.11182	30380.4
128.06134	2800.8
129.05394	3555.2
129.06993	10565.5
131.08559	43273.5
133.06508	12476.6
133.10121	85331.2
135.08051	33717.4
135.11687	81787.3
137.05991	7840.2
137.09604	31167.0
137.12256	5193.8
137.13257	77837.4
139.07552	8428.2
139.11166	16112.9
141.0545	3533.1
141.07034	5618.6
141.09149	6136.1
141.12755	3639.8
142.07774	3878.4
143.08569	38417.6
145.06465	9041.6
145.10118	73595.6
147.08037	24059.2
147.11688	69811.0
149.06021	4497.7
149.09628	27861.4
149.13258	55712.0
151.07552	7476.3
151.11171	30271.0
151.14815	18041.2
153.06972	3105.9
153.09114	8625.4
153.12753	25528.2
154.07738	2728.9
155.08577	18825.5
155.1066	3522.8
155.14342	16299.6
156.09372	2483.6
157.06534	6383.5
157.1013	58468.9
159.08051	20878.1
159.11696	72444.1
161.05948	3113.6
161.09633	31223.8
161.13252	52419.9
163.07565	6654.6
163.11189	26607.9
163.14828	30109.5
165.09102	7087.8
165.12747	14639.6
165.16408	3941.3
167.07234	3030.0
167.08569	6395.9
167.10703	11181.1
167.14322	9341.6
169.10112	31349.3
171.0809	18201.2
171.1169	52498.1
173.09612	43538.5
173.13239	57635.0
175.07565	8460.1
175.11185	34206.7
175.14804	42035.7
177.091	9734.6
177.12775	23390.8
177.16354	26030.0
179.08588	4440.7
179.10675	8874.0
179.14273	9955.3
181.10139	16830.7
181.12253	4521.2
181.15862	2606.9
182.02802	2643.9
182.10822	3275.2
183.08266	2965.2
183.11687	39413.6
184.07484	4776.4
184.12244	2728.4
185.09634	15739.7
185.13269	44773.8
187.07713	3702.2
187.11169	26696.4
187.14804	42143.9
189.09088	11885.9
189.12717	26048.9
189.16393	26753.2
191.10634	14847.7
191.14319	15072.2
191.17906	13961.0
193.10115	11422.3
193.12152	5335.6
193.15871	14904.7
195.10115	4263.7
195.1171	29798.0
195.17383	4538.1
197.0799	2926.2
197.09648	5951.8
197.13255	47072.4
199.11142	23445.8
199.14847	39762.8
201.09128	5866.1
201.12761	25142.5
201.16377	30174.3
203.10606	12145.4
203.1431	15076.2
203.17984	17352.8
205.08647	3058.7
205.10358	4944.0
205.12224	8560.8
205.15869	13449.9
205.19545	8888.0
207.10068	3322.8
207.11819	14017.4
207.13474	3717.2
207.17484	6683.1
209.09732	5219.6
209.13287	30928.4
209.15207	4449.6
211.11316	12574.3
211.14807	32535.1
213.09137	4770.3
213.12738	23122.7
213.16354	24150.5
215.10701	6041.9
215.14282	24280.7
215.17941	17370.7
217.12239	9739.9
217.15894	12107.9
217.19597	8242.5
219.11795	6009.6
219.13841	5379.5
219.17534	5696.8
221.13313	11981.0
221.15204	5244.1
223.11269	7528.8
223.14865	24201.4
223.16905	4179.5
225.12823	15732.7
225.16432	24994.2
227.10725	6037.6
227.14354	29348.4
227.17906	24486.3
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229.19533	26217.4
231.13852	10017.9
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233.13242	6804.5
233.1539	9553.8
233.18999	5161.8
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237.12805	12591.4
237.16388	20295.5
239.14357	16825.7
239.17979	17253.3
241.12196	10429.8
241.1588	18207.7
241.1954	11534.3
243.13814	12750.3
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245.15425	8858.4
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247.20528	4909.6
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255.20866	5696.9
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385.27386	5876.1
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401.2851	8111.2
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409.30902	10228.5
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419.28455	32067.4
419.33398	27533.1
423.32886	5319.6
425.34418	3543.2
427.35873	3269.3
437.30203	73576.8
437.34485	68334.1
447.34723	8469.1
448.35229	3295.9
455.30801	60204.5
455.35233	221084.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RV
PEPMASS=455.3158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0366; sirius atomic difference: 6C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RV
SCANS=2805
ADDUCT=[M+H]+
EXACTMASS=454.3085
FORMULA=N/A
SPLASH=splash10-0bu0-2930000000-bd284f4ec674276e77b0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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102.90552	1463.8
104.10722	7484.3
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107.04949	3391.4
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111.117	2929.1
113.09618	3944.9
115.07552	2690.1
117.06999	3486.6
119.07719	1977.9
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121.0649	8593.6
121.10131	40222.9
123.0806	15394.8
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125.09627	15584.4
127.07528	4655.5
127.11189	13094.6
129.06955	2801.9
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133.10126	41092.2
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135.10721	2502.5
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136.06171	3389.5
137.05971	3558.2
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139.0753	4396.7
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141.09122	1569.2
143.08577	12180.2
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149.06029	1966.6
149.09618	11253.7
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151.07532	3852.8
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153.09061	3578.5
153.1275	5541.8
155.08568	5748.5
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157.1013	15950.8
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159.11685	31094.1
160.09703	74884.1
161.10004	28311.1
161.13254	26295.4
161.14487	2793.6
163.07581	2707.8
163.11211	13167.9
163.14841	13243.8
165.09142	4690.1
165.12785	7499.4
167.07036	2682.9
167.1073	2787.0
169.10143	5385.3
171.11693	17634.0
173.09641	8506.9
173.13258	25188.9
175.07652	1598.9
175.11247	10536.0
175.14832	16485.4
177.09129	4127.9
177.12788	8196.4
177.164	7840.2
179.10706	2612.7
179.14326	6047.7
181.10112	2854.8
181.12225	3048.0
183.11722	10895.7
185.09557	3059.8
185.13258	15103.1
187.07509	3042.2
187.11214	6899.0
187.14833	18788.5
189.09077	3289.5
189.12718	6901.5
189.16408	19295.9
191.10692	4553.0
191.14299	9707.8
191.17944	5747.9
193.10229	2053.7
193.12173	2331.9
193.15871	4514.8
195.11661	4602.2
195.13657	1843.7
197.09677	3289.0
197.13327	10231.2
199.11197	4578.9
199.14859	14832.9
201.12769	8013.8
201.164	13279.9
203.10742	3248.3
203.14308	5844.6
203.17958	10361.4
205.12202	3328.7
205.15799	8276.1
207.11841	3380.2
207.13676	2264.5
207.175	7035.4
209.11488	2732.9
209.13261	5994.8
209.15295	1384.0
210.1391	1598.0
211.11169	2841.1
211.14865	9687.2
213.12755	5130.7
213.16447	10441.3
215.10643	2931.7
215.14363	7238.8
215.17903	7064.6
217.1225	2291.8
217.15884	5926.5
217.19498	3786.4
219.13789	4310.6
219.17476	3186.9
221.1328	4783.5
221.15344	2448.7
223.11295	3144.0
223.1483	6596.0
225.12767	3588.7
225.16443	6224.8
227.14301	5968.3
227.17924	9614.3
229.12239	1619.2
229.15909	4711.5
229.19504	7273.9
231.13814	3740.6
231.17465	3628.7
233.15395	9589.8
233.18854	2305.9
235.14897	3005.4
235.16942	1988.5
237.16377	3922.8
239.14406	8411.3
239.17995	4603.9
241.1226	2659.2
241.15862	3202.0
241.19481	3416.8
243.13634	2835.7
243.17517	4831.1
245.15468	4279.4
245.19078	3426.0
247.16954	4573.0
251.17909	3379.9
253.15982	2769.7
253.1954	4520.6
255.13986	2402.8
255.17471	5359.5
255.21103	3262.1
257.19009	3381.9
257.2254	2142.2
259.17096	3185.9
259.20563	2459.4
265.15945	3482.5
265.19485	2800.1
267.13828	1644.3
267.17499	6149.4
267.21112	3000.1
269.15515	1639.3
269.18979	6291.4
269.22443	1579.4
271.16949	4582.6
271.20752	2594.3
271.23895	1729.0
273.18588	2146.4
273.21942	1961.3
279.2103	2430.3
281.19156	2511.4
281.22556	4119.1
283.17001	5414.1
284.17868	2376.5
285.18512	13334.2
285.21902	2544.4
287.16644	2646.3
287.20123	3719.1
288.19589	3595.0
293.19073	2748.5
293.22723	2143.5
295.20477	2059.0
297.14938	2234.6
297.18561	3446.2
297.22107	3109.0
299.20065	4768.4
299.23349	2400.9
301.17996	7018.2
301.21408	2924.9
305.22519	1750.0
307.17056	2463.7
309.18381	2126.5
311.20035	4016.5
311.23679	2138.8
313.21573	4642.0
315.23312	2739.8
320.2229	2583.0
323.2366	2900.6
327.19495	2100.0
329.21078	3005.7
331.22784	2157.6
337.21658	3227.4
341.21179	1688.4
345.20602	1874.5
351.22928	2181.2
353.28375	1701.8
373.29095	1714.0
377.28577	1703.3
391.3017	2010.5
401.2836	1878.8
409.30847	4883.0
419.29153	8114.7
419.33783	4096.5
422.28476	1622.3
437.29803	20223.3
437.34909	8233.9
455.30991	36562.9
455.36032	15016.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RW
PEPMASS=455.315809
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0366; sirius atomic difference: 6C, 4H, -1O; buddy atomic difference: 6C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RW
SCANS=2806
ADDUCT=[M+H]+
EXACTMASS=454.30850908
FORMULA=N/A
SPLASH=splash10-0a4r-0972800000-df136639244157af70da
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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537.23804	26.0
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602.40363	24.0
606.79419	23.0
638.40173	22.0
679.44916	22.0
800.04181	15.0
804.39911	15.0
1165.0564	23.0
1799.20569	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003RX
PEPMASS=455.315873
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0367; sirius atomic difference: -5C, 4H, 6N, 2O; buddy atomic difference: 6C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RX
SCANS=2807
ADDUCT=[M+H]+
EXACTMASS=454.30857336
FORMULA=N/A
SPLASH=splash10-016s-0974200000-6f6daf0c5758e16cbacb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0691; sirius atomic difference: 2C, 8H, 2N; buddy atomic difference: 2C, 8H, 2N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003RY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RY
SCANS=2808
ADDUCT=[M+H]+
EXACTMASS=454.34098221
FORMULA=N/A
SPLASH=splash10-07s3-0985500000-b2cefbb17c37db04a179
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000003RZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003RZ
SCANS=2809
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003S0
PEPMASS=455.350277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0711; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003S0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003S0
SCANS=2810
ADDUCT=[M+H]+
EXACTMASS=454.34297693
FORMULA=N/A
SPLASH=splash10-0rkc-0974300000-d7de3999056d0435b554
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0717; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003S1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003S1
SCANS=2811
ADDUCT=[M+H]+
EXACTMASS=454.3436
FORMULA=N/A
SPLASH=splash10-0a4i-2930000000-d81f92b16e72bf65e84f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01836	2365.1
55.05474	24094.2
57.03399	4759.6
57.07045	15350.9
59.04955	5522.1
65.09461	2091.3
67.0545	21672.1
69.03385	9426.1
69.0702	41818.3
69.09811	2204.2
71.0495	11829.7
71.08597	13147.3
75.35279	2155.0
79.05433	20514.2
81.07005	76427.9
82.90155	2105.0
83.04927	17313.7
83.08564	26269.6
85.02824	2681.0
85.06487	17850.2
85.10117	3237.3
91.05431	14503.8
91.5592	2259.6
93.06994	69096.4
95.04931	14491.8
95.08553	102118.1
97.06488	22760.6
97.10119	21736.7
99.04391	6216.6
99.08038	26826.0
102.05489	2713.5
104.10682	8686.2
105.06994	39528.1
105.11008	3503.6
107.04921	5609.4
107.08553	139838.0
109.06473	23714.9
109.10118	94624.0
111.04405	5865.4
111.08041	29686.3
111.11673	9388.9
113.05974	10721.8
113.09612	6582.6
115.07529	5172.4
117.06984	10445.6
119.04865	2490.1
119.08548	73414.6
119.79818	2277.5
120.7837	2433.5
121.06473	27460.6
121.10113	78096.4
122.10457	2927.6
123.08037	29673.1
123.11668	48510.2
125.0597	8797.6
125.09615	24196.5
127.07529	9617.9
127.11179	15474.4
129.07016	5858.2
131.08545	49421.4
133.06447	4997.1
133.09103	3613.2
133.1011	66100.5
135.04396	6922.3
135.08035	42541.0
135.11673	62327.5
137.05969	34745.0
137.09599	25322.1
137.13231	26434.0
138.06287	2905.7
139.07532	10848.8
139.11165	11188.9
143.08543	22884.6
143.10602	3884.0
145.06438	3444.2
145.10112	70228.1
147.08029	23828.2
147.11684	62842.4
149.05965	3067.0
149.09619	27695.4
149.13255	32071.6
151.07536	26736.3
151.11186	23349.2
151.14798	5993.7
152.07901	3108.6
153.09088	6973.3
153.12749	13780.3
155.07097	6310.8
155.08554	9122.8
155.14322	4124.6
156.09293	3152.0
157.08865	2251.7
157.10118	50435.7
159.08038	17670.4
159.11681	74944.0
160.121	3554.1
161.0959	37872.5
161.13239	52430.5
163.07513	10981.6
163.1118	30035.6
163.14793	23328.8
165.09125	12158.4
165.12738	13633.0
165.16368	2726.1
167.06982	3720.8
167.08423	3630.5
167.10634	5927.0
169.10114	22707.0
170.10779	2621.3
171.07993	12741.5
171.11688	48280.8
172.12372	3007.9
173.09592	26889.1
173.13251	62318.1
175.07541	4035.5
175.11217	31278.6
175.14813	36293.7
177.09146	12883.2
177.12762	24257.7
177.16431	13933.2
179.10693	10855.7
179.14302	12956.4
180.09358	2975.0
181.10124	10353.6
181.12187	5501.9
181.15909	2638.0
182.67238	2817.5
183.11681	30720.5
184.07317	7550.6
185.07957	2436.4
185.09651	10246.3
185.13235	50311.9
187.07468	6010.4
187.1118	37012.8
187.1481	42491.0
188.11598	3026.4
189.09065	9715.5
189.12752	36189.2
189.16376	19411.0
190.13115	3294.5
191.10751	11384.7
191.14336	27622.3
191.179	5457.6
192.11021	3944.3
193.08508	3348.4
193.10046	3000.9
193.12216	9828.7
193.15883	3283.7
195.11761	13427.2
195.13496	3016.2
197.09578	5579.5
197.13229	26636.2
198.13855	2796.3
199.11159	26570.4
199.1282	3038.2
199.13179	2994.0
199.1483	30570.3
201.09099	4301.8
201.12733	35430.9
201.16367	26082.3
203.10632	10173.7
203.14342	30450.1
203.17961	15498.6
205.12225	24361.4
205.15869	14040.7
207.11803	4477.3
207.13721	7145.6
207.17383	12363.1
209.13258	14601.3
211.11169	7299.2
211.14833	22436.1
213.09195	3445.8
213.12733	22167.0
213.1631	18568.0
215.10747	10228.3
215.1433	31641.4
215.17877	12503.3
217.12276	21703.8
217.15791	20912.3
217.19464	6059.9
219.13806	17028.1
219.1754	5693.2
221.13315	6226.5
221.15346	8190.3
223.1122	5057.5
223.14859	9426.2
225.12737	8906.6
225.16295	13977.7
227.10637	5235.4
227.1425	17265.8
227.17934	9946.8
229.12289	12578.3
229.15884	11773.0
229.19521	5103.1
231.13811	17087.2
231.17451	5782.9
233.11523	6447.0
233.15373	13558.5
233.19054	3971.3
235.14886	7011.3
237.12752	6257.0
237.16518	12239.9
239.10596	4536.4
239.1429	8670.0
239.17964	13709.2
241.12259	3437.5
241.15892	11662.2
241.19521	10112.8
243.1385	10122.0
243.17406	4712.6
243.21101	3242.4
245.15373	11643.0
245.18976	7370.5
247.13229	6743.1
247.17024	4974.2
247.85648	2891.1
249.16557	6442.8
251.14439	5126.2
251.17929	6362.6
253.12238	3054.5
253.15814	10475.1
253.19473	6528.1
255.13872	5244.5
255.17343	9719.3
255.21065	4308.5
257.15366	6440.6
257.19009	5808.6
259.13278	3926.2
259.17023	7004.6
259.20499	3568.0
261.18744	4421.8
265.16107	4931.7
265.19568	6571.7
267.13937	2748.1
267.17383	10356.5
267.21082	6324.8
269.15399	7014.1
269.18967	12469.1
269.22467	4516.7
271.16962	4397.8
271.20493	4137.1
273.14804	9459.0
273.18515	4329.2
275.20285	3444.4
277.1954	3504.6
279.1366	3069.8
279.17096	3326.9
281.15393	7365.8
281.18988	9992.5
281.22501	3718.8
283.16901	12816.0
283.20337	5244.2
285.15005	3124.3
285.18478	13614.9
285.21982	4631.4
287.16479	3465.3
287.20157	3880.6
291.16022	5039.3
295.1701	5024.7
295.20593	7395.2
295.24091	3114.7
297.14844	3490.5
297.18546	4878.7
297.22034	5805.3
299.16437	3522.1
299.19958	5954.8
299.23596	3529.9
301.17996	4444.1
301.21518	4479.2
305.22601	2926.7
307.16901	5780.2
307.20258	3453.6
309.18448	6025.6
309.22104	3822.8
311.20035	6013.5
311.2341	3407.7
313.18063	3885.3
313.2175	3927.0
315.15872	32257.7
319.20032	3257.7
321.18466	3370.8
321.22101	3741.9
323.20023	3743.7
323.23743	4230.9
325.21588	4755.0
333.22089	4787.3
335.19928	3643.4
337.21426	7560.3
337.25168	4912.2
339.23093	5701.6
341.17749	3404.3
351.23135	4257.8
353.21097	7362.4
365.21103	3850.7
371.22388	4190.3
373.25064	4162.0
373.29105	3224.5
377.24326	3172.6
383.17303	3516.8
383.22028	65949.0
391.25836	5550.5
391.30014	8970.7
395.25507	12134.3
395.2981	4884.6
401.24106	3852.1
401.28522	6944.6
409.26611	24327.5
409.31287	9528.1
419.25555	11530.5
419.30258	12634.1
437.17783	3184.1
437.26575	32100.4
437.31534	28261.7
455.27664	98302.5
455.33051	39313.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003S2
PEPMASS=455.35149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0723; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O); spectral match to CCMSLIB00003138188, Spectral Match to Sumaresinolic acid from NIST14 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003S2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003S2
SCANS=2812
ADDUCT=[M+H]+
EXACTMASS=454.344190294447
FORMULA=N/A
SPLASH=splash10-0aca-2931100000-f9afe06dbc9f464a935d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.59352	4029.6
55.01848	6382.9
55.05493	32615.1
57.03407	6659.8
57.07051	32861.1
59.04995	16949.1
59.69873	2850.2
67.05481	37186.5
69.03411	10591.4
69.07048	59145.6
71.04969	22479.6
71.08607	23171.3
74.09698	163042.7
74.1018	6601.3
75.10048	3708.9
79.05468	23755.4
81.07043	109035.6
82.07344	6473.8
83.04968	15943.0
83.086	46502.0
84.00813	3110.4
84.08926	3283.0
85.06525	22924.7
85.10149	3327.8
88.98859	2730.6
91.05476	20889.9
93.07027	68156.0
94.07359	6542.3
95.0495	12828.3
95.08588	187073.9
95.0929	7228.7
96.08913	13165.8
97.05939	2955.2
97.06519	18504.5
97.10138	28844.2
99.04458	3714.3
99.08074	22499.0
101.06	4026.3
105.0341	3987.9
105.07024	53123.8
106.07323	2839.1
107.04948	15790.8
107.08578	148146.5
108.08908	14105.4
109.06522	17584.2
109.10141	181377.3
110.10443	15908.5
111.04427	3594.8
111.08061	32580.8
111.11679	12330.9
113.05962	3555.6
113.09617	14821.3
114.94669	2815.7
115.07594	3930.6
117.07017	14257.7
119.04911	3855.7
119.08566	100933.5
120.08884	7082.0
121.06482	19822.6
121.09132	7062.3
121.1013	136409.2
121.10908	2376.5
122.10464	12170.0
123.04372	5505.3
123.08027	31888.6
123.10725	5853.8
123.11691	78408.9
124.12021	8674.4
125.06004	5335.7
125.09613	66452.6
126.09966	7044.4
127.07484	5406.2
127.11163	29992.3
129.06975	9438.7
131.04915	18533.8
131.08557	38073.7
132.08807	3533.2
133.06465	13882.5
133.10115	103238.9
134.1048	11704.5
135.0804	20260.7
135.11678	163640.1
136.12004	18587.3
137.05971	34159.3
137.09593	27862.1
137.1324	39534.8
138.13571	5232.0
139.07507	9776.9
139.11169	35248.8
141.07043	3432.8
143.08528	24281.8
143.10605	3669.0
144.08891	3517.5
145.06474	6148.1
145.10127	68620.1
146.10368	5509.5
147.04427	15579.9
147.08002	17963.0
147.10352	3648.4
147.11668	69153.9
148.11974	10279.5
149.05965	6553.0
149.09592	51587.4
149.1324	61940.9
150.09984	6024.6
150.13576	9131.7
151.03894	4165.0
151.07507	9867.2
151.11148	27680.2
151.14851	6926.3
153.05437	12458.4
153.09045	4274.0
153.12711	13725.2
155.08533	11723.4
157.10104	33614.1
158.10457	7048.2
159.08037	13809.7
159.11667	78034.9
160.12025	12450.3
161.05948	11881.5
161.09637	15956.6
161.13254	80897.7
162.09862	3653.9
162.13582	13269.4
163.07527	13289.5
163.11174	28321.6
163.14806	46143.3
164.15091	3449.6
165.09064	8634.1
165.12732	24820.1
167.08441	4464.8
167.10646	6398.8
167.1427	6038.1
169.10098	17387.4
169.11723	2752.3
171.08	9373.3
171.11653	46878.5
172.12117	4547.6
173.09596	17271.1
173.13232	68857.6
174.13632	8589.6
175.07471	8409.9
175.11234	19004.6
175.14813	44158.2
176.15184	8835.4
177.05388	5951.5
177.09058	5963.2
177.12709	27306.4
177.16367	41190.2
178.13063	4658.1
178.16716	6396.4
179.06978	7017.2
179.08675	5115.8
179.10571	6022.1
179.14317	27991.0
180.14749	3326.7
181.10117	6994.6
181.12086	4072.7
183.11702	24363.6
185.0955	10008.9
185.13243	42200.1
186.13606	6995.9
187.07527	10849.2
187.11188	25082.8
187.14806	44193.6
188.15181	8577.8
189.09032	8177.6
189.12747	21364.5
189.16353	39114.6
191.10641	7867.1
191.14226	11399.1
191.17958	19026.3
193.12204	4371.4
193.15874	8757.4
195.11662	10519.2
195.13683	4456.5
195.17438	3184.3
196.12061	3239.5
197.13206	20739.5
198.13692	4730.7
199.11166	7901.5
199.14771	30627.4
200.11562	3458.5
200.15224	9051.7
201.09076	6085.2
201.12793	15885.7
201.16362	37959.3
203.10608	8001.0
203.14346	15319.7
203.17917	13616.7
205.08505	6754.4
205.12279	6849.1
205.15857	32208.5
207.1734	5502.8
209.13185	10830.4
211.07346	3763.7
211.11119	9403.0
211.14748	19692.8
212.15213	4403.9
213.12694	13993.0
213.16324	26536.8
214.16699	6027.5
215.06967	8069.4
215.10651	5719.1
215.14334	21475.9
215.17892	39222.8
216.14607	3874.1
216.18309	7077.9
217.08406	4382.5
217.12231	7373.3
217.15817	15158.1
217.19438	6078.0
217.91043	17958.4
219.13698	7129.3
219.17464	9852.4
221.13225	5117.7
223.14738	6573.7
225.12828	7230.3
225.16403	14211.8
227.10611	5283.5
227.14209	11881.6
227.17921	24175.3
228.18169	6716.1
229.12108	7189.0
229.15814	11417.6
229.1955	22936.6
230.19829	6013.7
231.13794	6598.7
231.17422	13063.4
231.21074	5099.9
233.1539	4909.9
233.19044	3362.7
235.17101	3778.4
237.12753	4471.2
237.16388	6865.8
238.16998	3750.3
239.14224	5662.6
239.17888	17460.9
240.1819	8268.9
241.12224	4526.2
241.15742	4842.7
241.19473	34193.8
242.16537	4832.3
242.19875	8398.2
243.13806	6152.9
243.174	10439.9
243.21048	12202.2
245.15343	5012.0
245.18918	10745.2
247.17038	5341.9
251.14592	3290.7
251.17917	10586.0
253.15996	6019.4
253.19458	17590.9
254.19717	4209.2
255.13989	3870.8
255.17734	5885.8
255.21001	25443.2
256.21371	6559.8
257.1572	5254.4
257.18973	14965.1
257.22522	9501.2
258.19135	3626.5
259.1745	4044.1
259.20401	20095.4
260.20862	4790.2
261.18402	7477.0
263.17587	4255.7
265.15836	6074.7
265.19382	7421.0
267.1734	8435.3
267.21008	13210.0
269.1554	4048.3
269.18933	12842.5
269.22598	8942.9
271.13174	3471.1
271.16943	7315.7
271.20517	13604.3
273.18634	5240.9
273.22052	8670.1
274.2244	4781.0
275.20023	9782.5
276.20349	4110.2
279.21118	5671.4
281.19101	6577.7
281.22589	8999.7
283.1709	6997.1
283.20459	15517.2
283.2381	3972.9
284.20529	4741.8
285.18607	6675.1
285.22076	13831.5
287.20056	5145.9
289.21735	4806.8
293.22394	6415.2
295.20618	4982.0
295.24258	7003.4
297.22012	11795.7
299.2005	6180.3
299.23651	10975.1
300.2381	4163.9
301.21613	11554.7
303.23148	4886.4
303.31683	4857.3
305.22586	5382.0
307.09747	4230.7
307.24243	5284.9
309.22031	7079.3
311.23553	11440.7
313.21606	5604.1
313.25241	20631.3
315.23148	5602.8
321.11163	4968.8
323.2366	67467.7
324.24008	20906.8
325.25079	9242.3
326.25372	4599.6
327.23175	6149.8
329.2457	4688.7
337.25198	8814.4
339.26694	5760.2
343.26398	4618.2
349.25256	6830.0
351.26599	5730.3
355.26459	6156.3
356.15601	4506.1
357.15814	9208.3
363.26831	7610.2
365.28363	10264.3
366.28644	4171.0
367.25989	7895.6
377.32355	5353.0
379.29724	6255.3
381.27805	13322.5
382.28238	4846.0
393.31613	39860.4
394.32098	19247.4
395.33423	18194.6
396.33771	4781.8
409.2514	5873.7
409.30847	97077.3
409.36234	4033.0
410.31113	25768.3
419.33237	51350.1
420.33698	18311.8
437.34232	122575.1
438.29199	3464.2
438.34671	43694.2
439.2774	4277.4
439.34457	7106.4
455.2276	28995.0
455.35321	78785.2
456.23599	8310.5
456.35873	27793.6
457.24109	9377.7
457.28699	10969.9
457.35571	7603.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003S3
PEPMASS=455.351674
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0725; sirius atomic difference: 7C, 8H, -2O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003S3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003S3
SCANS=2813
ADDUCT=[M+H]+
EXACTMASS=454.344373912815
FORMULA=N/A
SPLASH=splash10-0a4r-1971500000-0896ef3a87e1c380728c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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50.59506	30847.2
55.055	7023.9
57.07056	7378.0
60.01578	5423.3
67.0549	7184.8
69.07078	16126.7
71.04991	12488.4
72.45201	5646.2
74.56197	6188.5
79.05484	12496.5
81.07041	83754.3
83.0498	12294.2
83.08601	14793.5
85.02898	57021.9
86.03241	8107.3
87.03293	7750.9
93.07037	50367.2
95.08591	169673.3
97.10155	32418.9
99.04472	6726.9
103.03933	21851.5
105.04324	6377.0
105.07006	55786.3
107.0858	120832.8
109.02887	7067.4
109.06557	8190.5
109.1015	139763.1
111.04443	10559.5
111.0807	114093.9
111.11725	10696.5
119.08553	64318.0
121.06551	7068.5
121.1013	98182.7
123.11698	85392.1
125.09621	10498.8
127.03915	35461.4
128.04289	9020.7
129.04359	11656.2
129.05495	21489.9
131.08545	26595.1
133.10123	71129.4
135.11687	92859.4
137.09656	13891.5
137.13228	35412.5
139.11169	40292.5
143.08588	16421.2
145.04947	26011.8
145.101	74343.3
145.91194	6755.9
147.05438	9481.1
147.06514	12513.5
147.11674	92127.3
149.12062	10247.9
149.13258	221180.0
151.11118	36785.1
153.12738	11551.0
155.08549	13806.0
157.10088	31387.6
159.11664	67485.3
161.13232	131144.9
163.07593	6158.0
163.11188	9956.4
163.14798	90461.4
165.12747	47765.2
165.16467	6612.3
167.14343	16503.4
169.10129	21888.1
171.11703	27041.7
173.13252	91243.0
175.11182	11766.8
175.14809	198762.2
177.12772	26217.6
177.16385	97716.3
177.56645	6809.3
179.14319	83675.4
183.11697	22048.1
185.13234	39463.9
187.1116	9839.2
187.14809	231238.1
189.12738	47140.9
189.16368	128119.3
189.17957	10269.4
191.14336	40951.9
191.17883	32827.2
193.15875	164792.6
195.11862	12357.7
195.13873	19582.0
195.17412	14284.1
197.13284	35868.8
199.14792	71087.4
201.12657	9395.9
201.1637	153651.6
203.14301	55742.1
203.16061	7258.9
203.16356	7866.8
203.17914	48562.6
205.1584	76757.6
207.1739	74038.5
209.13309	14326.6
211.14796	47271.3
213.16362	124610.2
215.14365	21987.6
215.17918	96365.5
217.15907	85964.0
217.19534	18693.3
219.1389	7491.5
219.17422	71161.9
221.15421	7460.7
223.14839	28107.7
223.16988	17574.6
225.16356	60128.1
227.14348	11671.2
227.17911	86310.5
229.15851	49303.4
229.19576	17983.6
231.17432	120277.5
231.20979	12258.3
233.18962	64602.0
235.17006	15086.8
237.16454	37849.5
239.17966	80475.1
241.19492	90571.9
243.17413	48367.8
243.21091	21166.0
245.19017	57313.5
247.16858	42649.5
249.18593	11500.5
251.17953	56485.4
253.19455	111617.2
255.17383	14090.2
255.21089	38179.2
257.19019	86721.0
259.20557	54309.4
261.18494	23197.9
261.2218	8085.1
263.17758	10131.7
265.19485	59063.4
267.21039	92763.7
269.18991	37483.6
269.22696	21451.2
271.20538	136407.8
273.22141	28651.6
275.20175	10515.6
277.19342	17464.4
279.20996	48408.1
281.19415	10455.6
281.22681	27006.8
283.20551	64532.5
285.22104	73964.3
287.2002	22769.3
287.23459	15185.3
289.21744	13671.8
291.21112	25343.8
293.22598	18673.0
295.20718	18662.8
295.24118	11653.8
297.22247	47526.9
299.23798	28080.6
301.21637	49467.2
305.22714	18858.8
307.24225	21369.5
309.22113	17480.8
309.25674	11509.5
311.23749	26186.2
315.23172	10931.6
317.22974	9067.0
319.24326	17835.1
321.2579	8269.4
323.23706	21517.4
325.25293	22749.9
333.2583	17159.5
337.25278	20221.5
345.25766	17495.3
347.27338	12392.7
349.28748	29518.4
351.26675	12093.2
359.27509	15766.9
361.2901	35669.9
363.26846	25143.2
365.28619	11181.7
369.28104	8973.9
377.28232	17049.9
379.29904	46768.6
389.32043	68933.5
391.33939	15165.8
393.31558	27632.2
395.33417	9880.6
397.31039	13661.9
401.31937	54362.1
407.33096	237164.4
411.32727	20032.3
413.30582	8230.8
419.33038	346787.7
425.34073	117315.3
437.27875	13543.3
437.34155	539362.8
437.4046	9511.8
455.35297	787564.6
455.41968	12069.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003S4
PEPMASS=455.3517
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 60.0725; sirius atomic difference: 1C, 8H, 4N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003S4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003S4
SCANS=2814
ADDUCT=[M+H]+
EXACTMASS=454.3444
FORMULA=N/A
SPLASH=splash10-0a59-2941100000-3a2e21202718cbb137f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.05867	2964.9
81.03362	5189.0
81.07007	141925.1
82.07336	2396.3
83.04926	19620.5
83.08569	123079.8
85.02859	6937.7
85.06492	23559.0
85.1013	21412.8
86.0965	3116.2
87.67036	2179.8
91.05422	35083.4
93.06995	82252.3
95.04916	23674.4
95.08556	176480.2
97.02785	2043.4
97.06483	36243.2
97.10124	102048.9
98.05999	4071.9
99.04411	20071.0
99.08047	11601.3
101.05988	2865.1
104.10703	7820.6
105.06993	74955.7
106.96219	2246.7
107.04918	7857.3
107.08555	159211.5
108.08944	2202.3
109.06474	45949.4
109.10123	170932.3
111.04403	4351.8
111.08047	30112.7
111.11672	23550.3
113.05985	7970.4
113.09612	25455.7
115.0541	3545.0
117.07002	15374.7
119.04913	7205.7
119.08558	92119.4
120.08971	2515.3
121.06487	41457.6
121.1012	127142.2
122.06903	2339.2
123.04393	4012.4
123.08043	41797.3
123.10796	5532.3
123.11681	80066.3
125.05984	8537.1
125.09621	45904.7
125.13235	6774.7
127.07555	7121.7
127.11159	20220.3
128.06221	3410.7
128.10721	2493.3
129.02242	2103.9
129.06979	14201.0
129.091	3289.4
130.07697	2332.8
131.08557	42225.6
133.06477	9659.5
133.10118	92832.8
135.08055	40969.1
135.11679	92814.8
137.05972	9096.4
137.09628	28324.4
137.13243	75847.8
139.07516	14453.8
139.11174	21213.1
139.14842	3696.4
141.07057	5289.2
141.09103	5266.2
141.12791	3298.3
142.07771	4922.1
143.08542	38474.5
143.10681	5012.3
145.06479	10037.5
145.09019	5119.6
145.10126	85136.3
146.37845	3082.1
147.08058	29458.7
147.11685	78092.5
147.12827	5317.4
149.0601	6550.1
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149.13271	58172.8
151.07527	12387.5
151.11183	25878.6
151.14888	14908.5
153.09094	8862.2
153.12724	22198.4
155.08513	21509.9
155.10663	7062.5
155.14313	8921.4
156.09349	4003.9
157.06522	4086.5
157.10123	65232.2
159.08055	30236.5
159.11694	87092.8
159.13007	4179.2
160.12288	2717.1
161.05872	4061.3
161.09627	35048.9
161.13251	56532.2
163.07513	8326.2
163.11208	21389.9
163.14801	32825.5
165.09122	9568.7
165.12767	16869.7
165.16376	6288.6
167.07156	3425.3
167.08549	5826.9
167.10706	10983.8
167.14258	5649.8
168.09296	2553.8
169.10085	37951.4
169.12286	4539.0
171.08023	16728.9
171.11676	61076.6
172.22676	2410.5
173.09622	60079.1
173.13258	66584.3
175.07605	9654.8
175.11183	39228.3
175.1483	46163.7
177.09111	10388.7
177.12775	21887.1
177.16408	28096.2
179.08592	4285.9
179.10655	6720.7
179.14313	13183.2
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181.10121	19108.5
181.12215	6189.7
181.15921	3376.2
182.10965	3731.1
183.0804	5616.9
183.1013	4384.7
183.11696	43883.5
184.07262	3283.6
184.12286	3298.8
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187.07544	7457.5
187.11185	32587.3
187.1481	43205.1
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191.10716	18156.5
191.14317	17508.3
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193.1593	13450.8
195.10133	6545.5
195.11703	26791.1
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196.12366	4412.2
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199.14821	46993.5
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207.10019	3570.0
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215.10718	9770.3
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355.22513	10790.7
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357.24408	8242.2
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367.22571	10345.5
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367.30261	4383.5
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373.28845	4078.9
377.28333	9161.0
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385.27371	9180.9
391.30032	9854.4
393.27771	4769.1
395.29538	10272.0
399.29028	3247.0
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401.32327	7419.5
409.30484	13773.7
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425.34326	7464.3
437.29095	74785.6
437.34415	87267.2
447.34824	9270.1
455.30701	49926.6
455.36276	228422.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003S5
PEPMASS=457.225188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 61.946) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003S5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003S5
SCANS=2815
ADDUCT=[M+H]+
EXACTMASS=456.21788807
FORMULA=N/A
SPLASH=splash10-0a4l-0459400000-711620a6638abbb54696
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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160.12466	38.0
161.13243	84.0
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482.23895	26.0
578.35535	18.0
694.37787	24.0
1161.21924	20.0
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BEGIN IONS
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COLLISION_ENERGY=30.0
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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255.17497	3098.4
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261.14966	2495.6
267.21008	2007.0
269.15399	5899.2
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281.19211	1794.2
281.22571	2018.9
285.18463	6249.8
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289.181	2800.6
295.2074	2178.0
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299.19943	3237.1
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313.21655	2196.5
315.23251	1555.0
323.23761	8251.0
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341.21033	2781.4
351.23117	2214.8
355.22644	3611.5
357.2789	1801.3
365.28427	10156.2
369.24319	7983.8
370.25018	29755.2
375.2692	1449.6
393.27295	6732.8
403.30234	1519.6
411.28851	46706.0
413.30563	1922.3
421.31061	8284.3
439.32629	13113.1
457.28827	34801.6
457.33298	63944.5
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000003S7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003S7
SCANS=2817
ADDUCT=[M+H]+
EXACTMASS=456.32400489
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SPLASH=splash10-000j-0940000000-74488507344130818d38
MS2_EXPLAINED_INTENSITY=N/A
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IONIZATION=ESI
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404.30801	129.0
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409.3121	352.0
410.22644	84.0
410.31195	114.0
411.32782	446.0
412.33038	266.0
414.27985	91.0
421.30853	951.0
421.35077	142.0
422.29138	91.0
423.30521	140.0
424.32346	134.0
427.32343	228.0
439.31863	1247.0
440.32544	467.0
451.30301	121.0
455.2991	134.0
456.29297	116.0
457.2901	159.0
457.32828	450.0
458.30505	194.0
458.3656	223.0
459.33636	189.0
465.11377	84.0
630.31219	101.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003S8
PEPMASS=457.331201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 62.052; sirius atomic difference: 6C, 6H, -1O; buddy atomic difference: 6C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003S8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003S8
SCANS=2818
ADDUCT=[M+H]+
EXACTMASS=456.323901258929
FORMULA=N/A
SPLASH=splash10-0ac1-2941000000-19d46f610bd2aee2a0fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05441	44626.0
81.03364	5075.9
81.07001	178237.3
82.07338	3443.6
83.04923	25964.3
83.08566	118331.2
85.02853	6122.5
85.06486	48804.5
85.1013	25552.1
86.09666	3082.8
87.04436	3157.5
91.05431	45071.2
93.06989	126542.2
95.04913	35557.0
95.08553	218535.9
96.08884	3513.3
97.06486	49464.0
97.10122	104774.3
98.98416	6852.1
99.04407	14888.8
99.08049	22783.9
101.0593	4739.5
105.06995	93620.9
107.04897	15128.6
107.08554	192518.4
108.0891	3851.6
109.06487	51278.3
109.07217	3347.2
109.1012	214363.4
109.30619	2665.2
110.10509	2404.7
111.04401	11165.5
111.08043	51391.7
111.11678	28487.0
113.05986	12400.7
113.09602	48801.7
115.05418	3290.2
115.07523	5009.2
117.06984	21723.7
119.04916	11162.9
119.08559	117651.1
120.08916	4590.0
121.02791	2347.7
121.06481	40238.8
121.10115	156594.5
122.1044	4702.6
123.04417	4482.7
123.08044	46955.4
123.11681	117797.1
125.05971	14626.2
125.08679	4577.5
125.09606	74166.8
125.13216	6738.1
127.07526	10538.7
127.11183	36709.5
128.06175	5254.8
129.04599	2751.5
129.06973	14456.0
129.09158	3292.3
131.08551	60067.6
133.06529	16824.6
133.10112	113219.4
134.10446	3928.7
135.04376	6751.1
135.08046	43426.7
135.11676	110603.2
137.05965	12129.4
137.09613	48660.9
137.13243	94038.7
139.07553	14552.1
139.1118	24253.6
139.14851	4225.9
141.06996	7285.4
141.09079	6159.5
141.1272	6713.8
142.07753	9102.2
143.0856	47992.2
143.10648	4610.7
144.09158	3472.6
145.06485	14402.7
145.10112	101106.1
147.08034	40990.6
147.11685	90200.3
148.12062	4161.7
149.06001	9515.0
149.09624	41697.8
149.13252	69902.5
151.07555	21833.5
151.11172	29426.0
151.14783	16207.4
153.05496	3960.5
153.09076	16704.1
153.1274	30185.2
155.07204	4026.5
155.08562	29614.8
155.10678	9056.3
155.14253	15054.0
156.09393	3648.7
157.1012	71730.7
157.12161	4102.7
159.08075	26253.1
159.11682	99037.9
161.06003	7967.7
161.09619	45203.1
161.13243	65914.1
163.0757	13769.0
163.1118	39038.4
163.14806	47310.5
165.09088	14795.7
165.12735	22832.8
165.1638	4473.3
167.08527	6464.0
167.10666	14408.3
167.14346	7136.4
169.08662	2865.7
169.10106	41120.2
171.08023	16487.9
171.11688	68887.8
173.06027	2677.7
173.09608	80130.1
173.13258	70712.4
173.14777	3435.4
175.07634	13656.8
175.11208	43884.4
175.1479	47705.0
177.09123	10886.0
177.12759	22173.1
177.16368	32543.7
179.07063	3358.5
179.08591	7062.0
179.10654	8336.1
179.1431	17245.9
179.17909	5924.4
181.08662	4569.1
181.10123	16672.0
181.1217	6481.3
181.15924	2586.3
183.08072	6067.9
183.10176	4262.7
183.11682	49482.2
185.09662	22030.3
185.13242	56888.3
186.13695	3214.4
187.07506	6454.4
187.11162	44604.0
187.14821	46831.9
188.15312	3042.6
189.09079	20983.5
189.12744	28347.3
189.1638	33008.2
191.10637	29623.6
191.14304	22437.7
191.17902	16439.7
192.09277	3180.3
193.08595	6340.7
193.10167	8975.9
193.12257	14383.1
193.15756	12277.5
195.10083	10346.6
195.11702	31363.9
195.13708	4647.9
195.17369	3608.7
196.08707	3113.3
196.12454	4280.7
197.08002	2833.5
197.09654	13117.9
197.13251	52990.8
198.10478	2804.0
198.13795	2963.8
199.11179	28278.9
199.14804	44512.7
201.09024	12031.2
201.12729	33380.2
201.16377	35468.3
203.10637	15115.2
203.14305	22245.6
203.17993	19726.4
205.0858	3462.7
205.10313	5011.8
205.12184	16433.0
205.15886	11633.8
205.19579	7328.7
207.1169	16196.3
207.1382	11073.3
207.17436	7389.7
208.12361	2945.0
209.09702	3967.4
209.11511	4627.7
209.13318	36868.5
209.15358	8694.1
211.11285	19552.8
211.14828	40912.1
213.09221	4354.9
213.12766	34116.9
213.16336	36323.0
215.10692	11477.0
215.14365	41802.9
215.17935	31894.0
217.08623	3851.7
217.12312	15061.1
217.15877	14700.6
217.19446	12091.8
219.10069	5330.7
219.11914	4348.8
219.13725	14852.2
219.17459	7205.3
221.11568	2968.1
221.13277	19093.3
221.15402	7121.9
222.13921	2926.7
223.11185	10897.7
223.1487	28757.3
223.16884	4564.2
224.15433	3176.4
225.08989	3640.2
225.1284	21582.0
225.16397	30255.5
227.10649	9784.0
227.14369	34756.1
227.17902	29581.5
229.08627	3159.1
229.12279	18444.0
229.15935	24382.3
229.19492	26145.0
231.10092	4542.2
231.13808	13263.3
231.17439	17826.5
231.21115	10280.7
233.11444	4720.9
233.13457	4555.2
233.1537	16524.6
233.19051	9383.1
235.11345	3339.6
235.15199	15545.0
235.17024	4760.0
235.2066	3506.8
236.15349	4744.3
237.12718	10851.3
237.16466	29116.3
238.13423	2821.1
239.10638	6661.7
239.14433	22514.6
239.17966	32204.5
241.12209	10184.6
241.15863	19229.5
241.19438	13487.5
243.13828	15828.8
243.17458	16660.3
243.21123	7203.4
245.15408	12415.6
245.18983	11501.4
245.2258	4702.0
246.14189	2952.3
247.14906	7935.6
247.16985	11524.2
247.20689	4071.8
249.12755	4911.0
249.16643	17805.3
251.14331	12671.2
251.17947	18281.6
252.18704	3382.7
253.12131	4523.8
253.16014	14687.6
253.19592	17843.4
255.13889	8927.9
255.17491	21821.4
255.2106	10620.1
257.11716	5807.6
257.15384	11190.2
257.18964	12533.7
257.2262	5254.5
259.13062	5737.2
259.16995	8810.1
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261.18503	6404.3
263.14206	6221.5
263.18045	14831.0
263.20337	4906.2
264.15265	3541.2
265.16022	19721.8
265.19562	17039.9
267.14047	7308.8
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267.2106	18197.5
269.11829	3192.0
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269.22629	9851.4
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273.18494	11584.6
273.21799	4202.9
275.16235	3263.9
275.23526	3223.2
277.15915	3171.8
277.19449	9287.9
279.13934	5585.6
279.17371	8225.7
279.2103	8338.5
281.15405	10187.8
281.18961	20224.5
281.22598	10299.9
283.16931	25229.0
283.20532	19663.1
283.24167	7918.5
285.18512	40393.4
285.2211	23663.3
287.17218	4327.4
287.20105	24466.7
287.23712	7383.4
289.18301	5128.6
291.17438	7019.1
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293.1554	2961.1
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293.22614	9762.0
295.17136	5304.7
295.20532	17194.1
295.24188	9806.5
297.14972	7671.5
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297.22092	12152.4
297.25604	3361.6
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299.20087	21040.8
299.237	16599.7
301.18011	26577.0
301.21631	20704.9
303.16455	4808.0
303.19678	20727.9
303.23276	10163.0
305.18915	7422.7
305.22675	7636.9
307.20609	8716.3
307.24161	4590.1
309.18488	7549.6
309.22125	14143.0
309.25613	5053.8
311.1665	3785.8
311.20016	11583.5
311.23691	13792.9
313.18127	5401.1
313.21616	21477.5
313.25208	7559.6
315.16052	4998.2
315.19522	11054.5
315.23282	8117.6
315.26868	3995.0
317.1745	4741.3
317.2113	9592.6
317.24707	4783.3
319.20486	8713.1
319.24026	4847.5
321.22092	6150.0
321.25677	7186.3
323.20013	13200.1
323.23706	16812.0
325.21597	8799.6
325.25259	8922.7
327.19699	3963.3
327.23108	18980.9
327.26782	3328.7
329.2124	6831.1
329.24741	32150.9
331.22839	4654.8
333.25546	4242.7
337.21579	10530.9
337.25266	5227.5
339.23407	4792.1
339.26849	5849.1
341.21158	8702.0
341.24857	11930.4
341.2836	4439.3
343.22632	5211.0
343.26453	3517.2
345.24402	8389.9
349.25284	4207.3
351.19553	4933.7
351.23175	10154.5
351.26923	14242.5
353.28772	5019.1
355.22684	13613.4
355.26559	4200.3
357.24176	4766.9
357.28076	4319.1
359.22049	3306.9
359.25995	6036.4
361.28958	2993.3
363.26718	6262.1
365.24683	4351.8
369.24023	4852.3
369.27869	9866.5
375.30646	4851.8
377.28464	5129.8
379.29846	7733.8
381.27887	3586.7
385.28699	3907.7
393.2738	5106.6
393.32047	13564.3
397.27301	3964.0
397.31531	4335.9
403.26135	1868.8
403.29803	24462.5
403.33377	4237.7
407.29358	3967.9
411.32684	11641.0
413.30408	3830.1
421.30795	66730.2
421.35345	14857.9
429.33572	4200.6
439.31271	116547.4
439.36346	56750.9
447.34769	9807.4
448.34479	3392.8
457.33057	105256.7
457.3735	35922.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003S9
PEPMASS=457.331064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 62.0519; sirius atomic difference: 6C, 6H, -1O; buddy atomic difference: 6C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003S9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003S9
SCANS=2819
ADDUCT=[M+H]+
EXACTMASS=456.32376413
FORMULA=N/A
SPLASH=splash10-0a4r-0941100000-f47d1175c6138b616730
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.08545	1092.0
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96.09087	126.0
101.05192	80.0
103.06966	131.0
105.07143	612.0
106.07459	94.0
107.01598	91.0
107.0479	184.0
107.08577	1275.0
108.05893	80.0
109.06541	1377.0
109.10109	1201.0
110.10721	91.0
111.08217	436.0
111.11783	178.0
112.11982	143.0
113.09583	86.0
115.05865	101.0
116.97488	56.0
117.06714	129.0
119.08341	922.0
120.08417	155.0
121.04576	73.0
121.1002	809.0
122.10337	139.0
123.04357	104.0
123.07589	82.0
123.11682	747.0
125.05621	246.0
125.09245	74.0
126.06017	78.0
127.03336	67.0
127.07968	88.0
127.1121	109.0
128.53732	92.0
129.0694	102.0
131.05156	93.0
131.08568	674.0
131.87233	58.0
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133.02957	90.0
133.10016	1431.0
134.10432	349.0
135.04373	1530.0
135.08415	178.0
135.11815	1093.0
136.08826	90.0
136.11964	163.0
137.06099	501.0
137.0927	188.0
137.13193	347.0
138.09981	59.0
138.14107	74.0
139.07884	60.0
139.11348	98.0
139.14832	71.0
141.0529	120.0
142.07982	166.0
143.0974	62.0
145.10204	518.0
146.0677	74.0
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147.06155	53.0
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148.11778	198.0
148.15607	117.0
148.29974	99.0
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149.13222	830.0
150.09471	146.0
150.13528	158.0
150.16112	74.0
151.03868	72.0
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153.0553	554.0
153.08511	202.0
155.14723	103.0
156.06113	77.0
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157.07463	54.0
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160.11935	154.0
160.80449	62.0
161.05827	113.0
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162.09966	248.0
162.13995	115.0
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163.147	728.0
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165.05165	82.0
165.12703	337.0
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166.06972	86.0
167.06734	94.0
167.09908	108.0
167.14087	74.0
169.07547	91.0
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170.09544	86.0
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171.11333	282.0
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172.07083	58.0
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175.08461	80.0
175.11163	490.0
175.14677	526.0
175.49579	58.0
176.14783	76.0
177.05309	110.0
177.08456	57.0
177.1302	303.0
177.16315	629.0
177.19072	89.0
178.05522	77.0
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178.13412	56.0
178.16522	57.0
179.06465	77.0
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179.13895	73.0
180.11191	89.0
180.18129	101.0
181.16164	81.0
183.07777	98.0
183.12061	377.0
184.11748	178.0
185.09138	176.0
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186.13628	107.0
187.10913	240.0
187.14767	550.0
188.14786	82.0
189.08838	97.0
189.12372	90.0
189.16333	1214.0
190.12851	127.0
190.1597	193.0
191.02515	84.0
191.07292	83.0
191.10535	276.0
191.1472	275.0
191.17581	369.0
192.07584	89.0
193.08585	137.0
193.12267	136.0
193.15791	114.0
194.16245	95.0
195.11862	171.0
195.19069	108.0
197.09737	53.0
197.12886	172.0
198.13379	73.0
199.10576	237.0
199.1532	433.0
200.09793	53.0
200.14912	56.0
200.26651	77.0
201.09204	260.0
201.12085	128.0
201.16177	524.0
202.03343	56.0
202.13048	98.0
202.16443	128.0
203.10335	82.0
203.14049	222.0
203.17854	482.0
204.14751	68.0
204.18146	236.0
205.12759	104.0
205.1571	303.0
205.19221	123.0
206.12485	75.0
207.09694	88.0
207.12996	100.0
207.17285	165.0
207.21611	141.0
208.17137	68.0
208.20421	69.0
209.10808	56.0
209.14973	152.0
211.11263	118.0
211.1526	349.0
212.15298	108.0
212.39857	66.0
213.07573	91.0
213.13168	227.0
213.16089	502.0
214.09785	92.0
214.16879	139.0
215.10132	66.0
215.14038	306.0
215.18173	330.0
216.17435	58.0
216.5605	77.0
217.08626	145.0
217.12454	84.0
217.15488	397.0
217.19055	345.0
218.16357	68.0
219.09949	128.0
219.13673	130.0
219.17387	288.0
221.15683	162.0
221.18747	165.0
223.14172	81.0
224.19852	64.0
225.12508	154.0
225.16521	250.0
226.15636	84.0
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227.13589	96.0
227.17128	180.0
228.17233	69.0
229.05621	91.0
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229.15836	253.0
230.20009	156.0
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END IONS

BEGIN IONS
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PEPMASS=457.331452
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 62.0523; sirius atomic difference: -3C, 2H, 8N, -1O; buddy atomic difference: 6C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SA
SCANS=2820
ADDUCT=[M+H]+
EXACTMASS=456.32415217
FORMULA=N/A
SPLASH=splash10-06ri-0941100000-55af72d7416f70d274a1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1391.03711	124.0
1397.5271	100.0
1421.71533	116.0
1444.6106	132.0
1490.71924	120.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SB
PEPMASS=457.367263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 62.0881; sirius atomic difference: 7C, 10H, -2O; buddy atomic difference: 7C, 10H, -2O); spectral match to CCMSLIB00006118239, Oleanolic acid - 40.0 eV [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SB
SCANS=2821
ADDUCT=[M+H]+
EXACTMASS=456.359963441225
FORMULA=N/A
SPLASH=splash10-0kdi-2973100000-7c175929cf30d68c554a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.06232	3395.7
79.05031	2636.0
79.0543	34478.7
81.07001	129998.5
83.04892	10254.9
83.08562	247610.1
85.02824	2910.8
85.06448	12585.2
85.10123	125826.7
87.08009	2556.5
91.04936	3162.1
91.05412	33623.1
93.06989	87481.0
95.04927	15829.1
95.08549	177512.5
97.05959	2636.4
97.06483	30250.4
97.1012	162391.3
99.04404	14172.0
99.08004	8873.9
99.11668	3521.5
105.06985	100031.7
107.04907	17121.0
107.0855	209670.8
109.06474	25941.2
109.10117	170649.8
111.08052	34472.4
111.1168	60774.5
113.09563	8571.2
115.05338	3318.6
117.06984	13136.9
119.04917	16988.9
119.08553	113573.0
121.0207	2935.9
121.02846	38484.8
121.06477	107637.2
121.09285	6332.7
121.10114	124116.1
123.08047	39010.3
123.11675	122325.1
125.05937	9453.4
125.09604	54622.5
125.13194	7806.1
127.07529	3072.5
127.11121	10030.3
128.06177	3731.3
129.06952	10973.7
131.0499	3866.4
131.08546	72340.2
133.06488	36216.6
133.10114	105574.6
135.0439	25382.2
135.08038	69451.9
135.10709	4513.8
135.11664	61880.1
137.05966	20643.7
137.09608	22263.7
137.13229	44254.3
139.07579	18030.8
139.11127	10799.5
139.14764	7332.7
141.06914	4321.3
141.12662	3026.3
142.07747	3535.6
143.08548	33185.8
145.06476	20281.4
145.10115	140802.8
147.08035	47748.0
147.11679	100448.2
149.05968	62430.1
149.09605	58775.8
149.13237	39904.5
151.07571	22949.5
151.1116	23556.0
151.14795	15125.5
153.05432	14699.3
153.09059	20724.0
153.12759	7507.9
155.08542	22182.5
155.14261	3986.9
156.09235	3121.0
157.06424	3956.7
157.10123	52436.1
158.10878	4263.0
159.08041	109778.4
159.11674	103189.1
161.05894	5596.7
161.09601	46744.6
161.13239	78766.5
163.075	13995.9
163.11168	30705.8
163.1478	22535.6
165.09137	16122.6
165.12717	10326.6
165.16292	5744.5
167.07024	34391.6
167.10661	25403.7
167.14273	5094.2
169.10118	32384.9
169.11497	3246.8
169.12154	3659.2
171.08006	12312.4
171.11681	55933.1
173.09613	137442.2
173.13242	120272.7
173.14771	4556.1
175.0218	2706.6
175.07521	11942.8
175.11188	66704.7
175.14821	39976.3
177.09099	36067.9
177.12701	26370.6
177.16315	11913.0
179.10632	17916.1
179.14268	7279.6
179.1788	3574.6
181.10103	8115.8
181.12155	4752.4
183.10139	5034.3
183.11678	48678.6
185.09668	17376.3
185.13245	53255.3
187.07576	3793.0
187.11174	81876.3
187.14789	53599.5
189.09091	14553.9
189.12733	55297.2
189.16356	44209.6
191.10672	86738.4
191.14279	14867.8
191.17873	9332.6
193.10263	5185.3
193.12218	12734.8
195.10103	23133.6
195.11714	15356.9
195.13728	5640.8
197.09528	8240.4
197.13254	57882.8
199.11203	23312.7
199.12918	6262.3
199.14796	70428.0
201.12729	424849.9
201.16273	27888.9
203.10591	18730.2
203.14326	38140.8
203.17949	9251.3
205.12204	30074.0
205.15848	8659.5
205.19629	3629.1
207.11734	7937.6
207.13803	10610.3
207.17419	12315.4
209.09988	3468.0
209.11694	8885.0
209.13441	19055.5
209.15186	5009.8
211.11224	9653.3
211.14813	50960.1
213.12784	20797.7
213.1636	51150.3
214.13448	5414.2
215.14314	174422.2
215.17902	20531.7
217.1226	10654.2
217.1581	18374.3
217.19466	8103.8
219.13791	16596.1
219.17366	5938.4
219.21007	4313.9
221.11714	9295.9
221.13322	10465.3
221.15324	75401.8
223.13039	6952.6
223.15103	17971.4
223.16887	6008.3
224.15598	3532.3
225.12778	25387.5
225.1637	35319.8
227.14323	24951.0
227.17885	30031.0
229.12448	12793.0
229.15874	83197.3
229.19395	19524.3
231.13844	17673.7
231.17429	16480.9
233.13019	3739.9
233.15366	73452.0
233.18958	5473.3
235.14793	15771.7
235.16989	8872.8
237.16486	14176.1
237.22128	11820.7
238.17123	3867.4
239.1438	18053.9
239.17946	24170.0
241.15872	34124.1
241.19545	10271.4
243.13747	27884.0
243.17407	40176.2
243.21136	4741.7
245.15388	36643.6
245.19041	6689.5
247.16917	95078.9
247.20699	4474.7
249.14487	36017.5
249.18536	42953.5
251.16219	50133.6
253.15913	17367.4
253.19487	101765.3
255.17422	17796.2
255.20955	16301.8
257.15369	56348.1
257.19119	12792.8
257.22623	4621.4
259.16931	72018.1
259.20001	5096.2
259.20621	4515.1
261.14886	106375.6
261.18509	36082.9
263.18198	16200.0
263.20401	4462.3
265.19537	19407.0
267.17618	23552.3
267.20929	18735.3
269.18942	11084.8
269.22498	4044.3
271.17053	23734.1
271.20615	75275.7
271.23676	2702.9
273.18549	30247.6
273.22122	8466.5
275.16415	295495.2
275.1987	15491.6
277.17877	6447.7
279.20975	7788.7
280.18292	2952.6
281.1907	49388.5
281.22641	23040.4
283.17282	4254.4
283.20627	23495.2
283.23608	3823.5
285.18549	44404.4
285.22186	15249.3
285.2533	4320.0
287.20236	15283.6
289.18054	19449.0
289.2168	7367.1
289.2514	3753.5
290.20428	3320.6
291.21124	22962.8
293.22635	3996.3
294.19754	6691.5
295.20575	10699.7
295.24234	7869.8
297.18863	4462.5
297.22192	8146.2
297.25537	2900.9
299.20117	182708.4
299.23755	40328.6
301.18341	5104.5
301.21637	90298.5
301.24881	4631.4
303.19589	35101.6
303.23224	31674.7
305.2258	16153.7
307.2417	3163.3
309.22141	77589.0
311.20178	3277.4
311.23767	8772.3
313.21698	27675.9
313.25345	38075.6
315.23193	59372.8
315.26657	3572.4
317.21149	148282.6
317.24808	19491.5
319.22675	4793.3
323.23682	24903.9
323.27106	4009.5
325.25259	6654.4
327.23187	534598.6
329.24731	37560.0
331.22668	9476.8
331.2652	9238.7
333.25284	3266.7
337.25357	6085.1
339.26837	5025.8
341.24765	115042.2
343.2637	29224.6
345.24286	28634.4
351.26743	21371.8
355.26361	18138.9
357.28024	4171.6
359.25742	26354.4
365.2843	5479.9
369.27853	44577.8
369.32019	4251.6
373.27649	6247.6
379.30176	7460.4
381.31677	4103.8
383.29391	15280.3
387.29065	13952.8
393.31296	4476.1
393.3577	5407.8
397.35114	5651.1
401.30814	9095.1
403.33865	5268.2
407.29639	8372.4
411.36746	4361.8
413.34296	4515.6
415.3587	35040.0
421.30106	4724.2
421.35223	44569.4
429.37451	5489.9
439.35965	252021.0
447.34909	18670.7
457.37036	511522.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SC
PEPMASS=458.312348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 63.0331; sirius atomic difference: 1C, 5H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SC
SCANS=2822
ADDUCT=[M+H]+
EXACTMASS=457.305047620764
FORMULA=N/A
SPLASH=splash10-0gbi-0349100000-c339a88418374408899a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
78.45726	2953.8
81.07029	10992.2
83.0495	4039.5
87.04378	2756.9
91.05409	3510.6
93.07006	10109.6
95.08566	8191.3
99.04406	2544.2
105.07011	4478.0
107.08577	8606.3
109.1015	7787.3
119.08567	10126.3
121.06477	6208.3
121.1013	13529.9
129.0553	2922.8
131.08571	10198.8
133.10126	8526.5
135.11685	13620.8
136.03947	34160.0
143.08592	9996.4
145.10138	27390.5
147.11662	9515.0
149.13365	3423.3
150.70119	2967.1
155.07024	8427.9
157.10149	23179.7
159.11726	28092.8
161.09607	4548.3
161.1324	5703.0
167.0704	6094.3
169.08612	23757.5
169.10107	9825.0
171.11682	22456.9
173.09651	2883.8
173.13281	10167.8
183.11708	11832.8
185.13231	13233.6
187.14789	7895.7
195.11772	6368.0
197.11728	4626.2
197.13304	23005.1
199.1485	15124.9
201.16422	7208.8
209.13307	9596.3
211.14859	23340.9
213.16389	8183.7
215.14308	4031.3
217.15833	3289.6
223.14911	13206.1
225.12683	3163.9
225.1651	10700.0
227.17984	6169.4
229.15939	7274.6
237.16403	5157.1
239.18051	5753.9
241.1588	4356.5
243.1386	7518.2
243.17361	3927.8
251.17998	76648.9
252.18829	4857.8
253.15808	3452.5
253.16736	4709.6
253.1955	80664.1
255.13788	3888.8
259.13284	3506.3
261.14853	8677.6
269.19003	28101.5
271.17474	5560.0
271.20575	25649.7
279.21286	4832.6
281.22696	23258.5
285.18475	5274.2
287.16425	8406.3
291.21176	17417.0
299.20416	5024.1
299.2366	21766.4
303.19571	6570.6
305.22601	17125.9
307.24243	6601.0
309.18881	6137.9
309.22217	18934.9
313.17932	3809.6
313.84549	3842.7
315.20386	5253.9
317.2468	3973.0
323.23734	29140.4
325.25369	9540.1
327.23395	15073.6
333.22165	21331.1
341.24814	13475.5
343.26343	4246.2
345.24213	23616.2
351.2326	102765.7
359.25665	2925.4
369.2431	386543.9
387.2536	253864.4
405.26416	86520.5
423.27362	36281.1
458.23575	4655.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SD
PEPMASS=458.34775
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 63.0686; sirius atomic difference: 2C, 9H, 1N, 1O; buddy atomic difference: 2C, 9H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SD
SCANS=2823
ADDUCT=[M+H]+
EXACTMASS=457.34045045
FORMULA=N/A
SPLASH=splash10-0aou-0565900000-6903786956c26439b2d9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.79509	20.0
85.06341	308.0
87.04214	152.0
89.05994	748.0
93.06691	136.0
95.05006	212.0
95.08571	388.0
97.06474	188.0
97.10266	444.0
98.4275	20.0
99.07943	112.0
101.46423	20.0
103.0564	232.0
106.51167	20.0
107.08413	264.0
109.10216	148.0
110.10526	240.0
111.04178	164.0
113.05773	104.0
113.09789	232.0
115.04276	196.0
115.07475	220.0
118.06458	20.0
119.04947	624.0
119.08852	204.0
121.06389	388.0
122.07136	332.0
123.11533	444.0
125.06248	200.0
125.0967	216.0
127.1498	176.0
130.10561	248.0
133.09003	184.0
134.10445	256.0
134.34824	44.0
135.11665	192.0
136.07503	52.0
136.11908	256.0
137.06238	172.0
137.09264	56.0
138.13493	200.0
139.11345	208.0
141.94138	20.0
145.10413	216.0
145.32213	60.0
147.12506	248.0
149.09442	356.0
149.14055	188.0
149.60217	20.0
150.14003	268.0
154.11952	172.0
155.06374	200.0
155.14049	252.0
156.09749	152.0
156.44318	20.0
157.09628	104.0
159.08029	240.0
159.12007	220.0
159.67978	20.0
160.07693	200.0
160.11467	240.0
161.0936	200.0
161.13376	168.0
161.4254	112.0
162.12834	272.0
162.49559	160.0
162.94951	272.0
163.11705	160.0
164.14186	120.0
165.09029	960.0
166.09607	192.0
167.07108	160.0
167.10252	188.0
168.14432	208.0
169.09775	212.0
169.11961	216.0
169.15634	212.0
171.11508	176.0
172.11412	196.0
173.13789	100.0
175.11331	516.0
175.15192	360.0
175.38174	48.0
176.15134	188.0
177.09189	156.0
177.11305	164.0
177.13158	216.0
179.1481	224.0
181.08775	248.0
182.12721	172.0
183.1024	168.0
183.13467	164.0
185.13692	264.0
187.10529	64.0
188.12642	296.0
189.08743	128.0
189.1257	192.0
189.16023	396.0
190.13039	212.0
191.1075	260.0
191.13773	172.0
191.17072	224.0
191.25868	76.0
192.09262	460.0
192.11467	152.0
192.17805	212.0
193.11343	220.0
195.11873	248.0
195.17427	208.0
196.11037	260.0
197.06462	20.0
197.10071	176.0
197.13438	348.0
198.13141	176.0
199.14919	264.0
201.12628	204.0
201.16295	236.0
203.17549	252.0
204.1814	152.0
205.12119	328.0
205.15764	212.0
205.18953	76.0
209.11736	724.0
209.19562	208.0
211.13519	164.0
211.15541	292.0
213.16339	192.0
215.1199	260.0
215.14232	192.0
215.17792	324.0
216.10655	172.0
216.14163	240.0
217.1189	168.0
217.19208	400.0
217.28004	56.0
219.1095	172.0
219.16246	172.0
221.10916	184.0
221.1476	144.0
221.18898	232.0
221.30431	80.0
222.12129	156.0
223.16544	140.0
225.16827	220.0
226.12717	228.0
227.10875	212.0
227.13948	220.0
229.11443	168.0
229.19267	48.0
231.10474	240.0
231.2075	184.0
232.13341	284.0
232.17885	276.0
232.33336	20.0
233.0976	240.0
233.15222	272.0
233.19473	240.0
234.1824	140.0
235.14168	216.0
235.17314	284.0
235.20749	208.0
236.17012	140.0
237.18243	264.0
239.1326	156.0
240.1153	120.0
241.13911	208.0
241.19159	168.0
243.13747	216.0
243.18088	176.0
243.90685	84.0
245.13475	136.0
247.20857	376.0
248.20071	180.0
249.15067	260.0
249.18204	152.0
249.34839	40.0
250.15895	212.0
251.16257	248.0
251.18958	272.0
251.22284	72.0
253.1515	204.0
253.56311	20.0
255.1833	200.0
255.20871	168.0
255.86972	192.0
256.18463	108.0
256.21817	208.0
259.13315	88.0
259.17474	180.0
259.20676	176.0
259.28357	112.0
260.07486	168.0
261.12747	180.0
261.1814	164.0
263.16815	248.0
263.36813	220.0
265.17792	176.0
266.14996	120.0
267.23431	188.0
269.15512	160.0
269.18774	200.0
269.22595	248.0
269.89273	80.0
271.15237	444.0
271.21051	220.0
271.23669	168.0
272.26245	136.0
273.1832	208.0
273.26712	160.0
274.01691	92.0
275.15833	412.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SE
PEPMASS=459.345636
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 64.0664; sirius atomic difference: 6C, 8H, -1O; buddy atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SE
SCANS=2824
ADDUCT=[M+H]+
EXACTMASS=458.33833631
FORMULA=N/A
SPLASH=splash10-0f6t-0974400000-61fdf6e608618221918a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SF
PEPMASS=459.349518
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 64.0703; sirius atomic difference: 6C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SF
SCANS=2825
ADDUCT=[M+H]+
EXACTMASS=458.34221782
FORMULA=N/A
SPLASH=splash10-0a6r-1972800000-c90473fcddab0e942ea5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SG
PEPMASS=461.325513
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 66.0463; buddy atomic difference: 5C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SG
SCANS=2826
ADDUCT=[M+H]+
EXACTMASS=460.31821313
FORMULA=N/A
SPLASH=splash10-03di-0354900000-ece0c774ae3517213479
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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476.52686	32.0
476.75253	24.0
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480.31421	120.0
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481.32654	244.0
481.70944	20.0
482.32227	196.0
484.70724	44.0
504.34384	212.0
505.33099	152.0
511.32361	20.0
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534.78723	20.0
537.53998	20.0
543.70148	20.0
563.17023	56.0
609.43005	84.0
615.39764	20.0
622.84711	100.0
634.03027	108.0
651.0271	36.0
654.4809	72.0
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670.93402	124.0
672.9696	20.0
675.04437	20.0
703.5036	52.0
714.04108	100.0
742.896	20.0
774.38452	92.0
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860.80829	60.0
861.89935	20.0
870.41223	20.0
875.01068	20.0
890.84161	20.0
969.5177	20.0
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989.55829	96.0
1034.82837	216.0
1056.5116	20.0
1090.97083	20.0
1115.75342	20.0
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1287.59094	20.0
1321.46692	88.0
1365.02161	20.0
1379.34473	20.0
1389.10791	80.0
1468.12549	180.0
1554.45056	20.0
1559.76929	20.0
1615.40479	20.0
1730.84094	20.0
1805.31763	20.0
1810.38928	20.0
1919.495	20.0
1944.29297	20.0
1996.47131	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SH
PEPMASS=461.32663
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 66.0474; sirius atomic difference: 5C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SH
SCANS=2827
ADDUCT=[M+H]+
EXACTMASS=460.319329638672
FORMULA=N/A
SPLASH=splash10-01r6-3931200000-b60dfeae443b9dd9f61c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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185.0956	11568.5
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443.31512	127019.7
447.24115	3476.2
461.24994	10254.2
461.28711	81911.5
461.3255	135102.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SI
PEPMASS=464.269156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 68.99; sirius atomic difference: 1C, -1H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SI
SCANS=2828
ADDUCT=[M+H]+
EXACTMASS=463.261856001793
FORMULA=N/A
SPLASH=splash10-000i-9834100000-3437b3b2999a48db8855
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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643.0072	1677.8
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654.42731	2229.0
681.40857	18621.3
682.42371	8054.4
683.42578	1602.8
702.37689	1578.5
794.50281	1629.9
867.91351	1658.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SJ
PEPMASS=464.300751
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 69.0216; sirius atomic difference: 3C, 3H, 1N, 1O; buddy atomic difference: 3C, 3H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SJ
SCANS=2829
ADDUCT=[M+H]+
EXACTMASS=463.293450732422
FORMULA=N/A
SPLASH=splash10-0a4r-1910100000-32b5adee79a83b74ec1a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.03397	2089.8
81.07002	33704.2
81.07441	3224.3
83.04915	24031.3
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84.08091	22920.2
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86.06008	2889.8
88.03944	3971.3
91.05436	9521.7
93.06998	31315.0
95.04915	11662.4
95.08556	35069.8
97.06472	14471.8
97.10123	3604.9
98.09673	2670.8
105.06993	23807.0
106.04998	54397.5
107.08556	62446.7
109.06509	16048.8
109.10125	107420.5
111.08054	8924.2
112.07583	1913.8
112.11207	4002.8
114.09152	2320.0
117.06979	6839.7
118.04995	18755.7
119.0855	33036.8
121.06485	14260.9
121.1012	83929.5
123.08042	13704.9
123.11681	28077.0
125.05918	2914.3
125.09621	5081.5
126.12761	13547.1
129.07016	5208.7
130.08636	2112.3
131.08566	15202.1
132.06544	3092.6
133.10121	47182.2
135.08046	29151.5
135.11681	91872.7
137.05946	2971.9
137.0959	12274.0
137.13251	4734.3
139.07552	3496.5
139.11128	3416.0
143.08586	16268.8
144.06548	3358.2
145.10123	40243.1
146.08133	9196.6
147.08076	5136.9
147.11678	40970.2
149.09615	22568.7
149.13232	21987.8
150.12759	18035.6
151.07558	2830.5
151.11185	75581.6
152.14397	2901.0
153.09061	4330.5
155.08539	3351.3
156.06465	2253.6
157.10144	28014.5
159.08115	3498.9
159.1048	4014.3
159.11702	59453.1
161.09592	11636.7
161.13278	30530.4
162.07646	4445.0
163.07486	3377.2
163.11197	19330.1
163.1479	3546.3
165.09084	2199.8
165.12741	11484.4
166.12253	2953.9
167.10677	3123.0
168.13866	4422.4
169.10144	3731.9
171.11699	53251.4
172.09662	6450.3
173.09637	7253.4
173.13252	39639.8
174.11285	5112.5
175.11168	22239.7
175.14816	13310.0
176.14343	3363.5
177.12769	23045.9
177.32001	2276.1
178.12241	4814.7
179.10622	2841.9
179.1433	3025.7
180.13821	10792.5
182.15417	2154.5
183.11688	7370.6
185.09631	2903.4
185.13246	55592.7
187.11142	6182.8
187.14801	21662.7
188.12833	5529.9
189.12752	20695.9
189.16379	3191.4
190.12296	3317.0
190.15932	2414.3
191.10539	2949.1
191.14287	17109.5
192.13974	2485.6
195.11758	4606.9
197.13216	3767.3
199.1124	5991.1
199.1483	9693.2
201.12733	12745.3
201.1637	4085.9
202.15987	3916.5
203.14288	14013.3
204.13712	2658.0
205.12209	9319.6
205.14001	2108.4
205.15871	5365.9
209.134	3502.8
211.11194	2493.8
211.14815	4520.8
213.12791	3739.4
213.1636	13176.9
214.14391	27229.7
215.14305	6705.1
215.17946	4774.7
217.1219	5841.2
217.1591	4755.3
219.11896	2891.9
219.13742	12136.1
220.13365	2720.4
220.17065	3198.2
223.1487	2937.0
227.14349	3403.8
228.1599	5249.3
228.94739	2690.3
230.15443	2562.6
231.17474	2716.5
232.13467	3257.7
233.15443	3768.9
238.14449	15776.4
239.17812	4235.8
240.15982	12467.0
241.15877	5048.8
241.19504	36367.0
242.17671	5417.9
250.14354	7063.4
252.1591	3155.5
256.15414	13778.9
259.16901	7087.3
259.20566	4967.4
264.16025	3944.8
276.1601	8887.1
278.1741	4308.2
281.22668	6090.3
284.29605	7232.7
290.17474	8693.1
295.24124	6826.5
296.18262	3733.7
302.30469	6660.5
305.22818	4400.5
308.18555	6375.8
310.20157	2359.4
323.20462	2291.7
323.23654	11242.3
324.14084	7256.2
340.26398	8242.7
341.24899	9838.1
346.23853	32212.7
358.27457	5224.9
364.24924	16649.4
382.1579	2679.6
386.26962	5559.0
400.28595	8137.2
410.27072	9039.8
411.21277	2998.2
418.29462	4525.2
428.28	77979.8
429.22467	5690.9
446.29071	53242.5
464.22421	11552.7
464.30099	8438.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SK
PEPMASS=464.300897
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 69.0217; sirius atomic difference: 3C, 3H, 1N, 1O; buddy atomic difference: 3C, 3H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SK
SCANS=2830
ADDUCT=[M+H]+
EXACTMASS=463.293596504484
FORMULA=N/A
SPLASH=splash10-0pdr-1779100000-c5039eeb4e74311d5ac2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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51.24815	1558.2
51.2485	2031.0
51.24885	1839.8
51.2492	1129.9
55.05396	543.5
55.05435	1741.8
55.05474	3382.0
55.05512	4496.2
55.05551	4242.3
55.0559	2788.1
55.05629	1173.7
57.06957	1374.7
57.06998	2556.4
57.07038	3521.3
57.07079	3599.7
57.07121	2648.7
57.07161	1320.8
67.05313	1023.8
67.05365	4300.5
67.05417	11720.3
67.0547	19681.7
67.05521	23392.5
67.05573	16587.6
67.05625	8814.3
67.05678	2157.2
67.85979	1203.2
67.86031	2062.8
67.86085	6258.5
67.86137	16606.4
67.86191	27950.3
67.86243	33593.2
67.86297	23980.9
67.86349	12781.8
67.86403	3015.8
67.86456	39.8
69.06893	1207.1
69.06947	5756.3
69.07001	11217.5
69.07056	16047.4
69.07111	13427.9
69.07166	7797.8
69.0722	2729.4
69.07274	1145.7
70.06506	1563.5
70.06561	2371.1
70.06616	2456.6
70.06672	1787.5
70.06728	846.3
76.0379	922.4
76.03853	2478.3
76.03916	5534.7
76.03979	8856.9
76.04042	8238.4
76.04105	3810.5
76.04167	1544.9
79.0526	681.2
79.05326	2112.0
79.05392	5691.5
79.0546	9149.1
79.05526	9326.2
79.05592	5991.1
79.05659	2428.6
79.05726	911.9
81.06747	1156.4
81.06816	5108.0
81.06886	20148.0
81.06955	42956.8
81.07024	67309.5
81.07093	67584.2
81.07162	43622.5
81.07232	20993.9
81.07301	5882.3
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81.07441	2445.3
81.0751	2302.0
81.07579	1794.5
81.07648	132.3
83.04759	677.2
83.04832	2061.6
83.04903	3835.7
83.04975	4882.2
83.05047	4428.5
83.05119	2827.4
83.0519	1215.8
83.08354	943.9
83.08426	3224.9
83.08498	8424.9
83.0857	14074.1
83.08642	16386.6
83.08714	11322.2
83.08785	5798.2
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85.06245	682.8
85.06319	1873.9
85.06393	5618.7
85.06468	9944.7
85.06542	13054.8
85.06617	10083.6
85.06691	5743.5
85.06766	1499.4
86.09483	708.5
86.09559	1864.4
86.09634	3156.7
86.0971	3651.7
86.09786	2947.1
86.09862	1569.6
91.05263	1520.3
91.05345	3455.0
91.05428	6978.8
91.0551	8400.2
91.05592	4442.9
91.05675	2311.4
91.05757	736.3
93.06635	600.2
93.06721	1875.7
93.06805	7946.3
93.06891	21520.3
93.06976	36137.4
93.07061	42887.4
93.07146	30504.3
93.07231	16420.0
93.07317	4642.1
93.07402	1113.2
95.08082	1598.3
95.0817	2345.2
95.08257	6550.3
95.08345	23675.9
95.08434	72838.1
95.08521	126518.4
95.08609	167419.6
95.08698	133324.9
95.08785	78555.1
95.08873	27367.2
95.08961	6931.9
95.09049	1586.2
96.08673	1036.7
96.08762	2478.1
96.08852	4106.6
96.08941	4870.4
96.0903	4151.5
96.09119	2448.7
96.09209	900.2
96.84061	578.5
96.84151	2031.3
96.84242	3988.4
96.84332	5345.1
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97.06243	699.4
97.06334	2082.1
97.06425	4295.9
97.06515	8072.7
97.06606	7448.8
97.06696	3619.3
97.06787	1569.5
97.09872	518.7
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97.10144	4435.1
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97.10416	1248.6
99.04212	1303.8
99.04305	2643.6
99.04399	3722.3
99.04492	3742.9
99.04586	2642.3
99.04679	1179.2
103.0853	1022.4
103.08629	1731.4
103.08728	2146.8
103.08827	2023.8
103.08927	1404.9
105.0659	404.1
105.06693	3542.1
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105.06897	28701.1
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105.07101	41968.2
105.07203	26560.4
105.07305	12229.5
105.07407	3145.7
105.0751	659.0
107.04745	1246.0
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107.0506	3075.0
107.05164	1811.2
107.0527	613.0
107.081	608.5
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107.08311	12089.5
107.08416	30494.5
107.08521	50441.2
107.08626	57830.0
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107.08836	21713.4
107.08941	6512.2
107.09046	1868.7
107.09151	983.6
109.06178	611.5
109.06287	1907.2
109.06394	3767.5
109.06503	4959.0
109.0661	4564.1
109.06718	2904.6
109.06827	1202.0
109.09639	723.6
109.09747	3896.2
109.09856	15502.3
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109.1018	88782.6
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109.1072	793.6
111.07798	701.8
111.07909	2279.7
111.08021	3865.7
111.08131	4259.1
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112.04241	915.9
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117.06788	2856.7
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117.07148	5180.8
117.07268	3276.6
117.07388	1420.7
119.08041	955.3
119.08165	3112.9
119.08288	12251.9
119.08411	26138.1
119.08534	40878.7
119.08658	40668.5
119.08781	25850.5
119.08904	12073.6
119.09027	3018.4
119.09151	764.3
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121.06191	3447.1
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121.06444	12203.2
121.0657	12156.8
121.06696	7588.3
121.06823	3293.4
121.06949	1220.1
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121.09982	37020.0
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121.10361	32338.8
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147.11354	31287.9
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158.09888	718.1
158.10077	1916.1
158.10265	3301.7
158.10454	3858.9
158.10641	3133.0
158.10831	1649.5
159.07623	897.2
159.07812	2072.9
159.08003	2984.4
159.08194	2920.7
159.08383	1887.8
159.08574	703.7
159.10675	1298.8
159.10866	1943.9
159.11055	6893.3
159.11246	24643.7
159.11436	49253.1
159.11627	74460.4
159.11816	70871.3
159.12007	44438.6
159.12198	20017.8
159.12389	4882.0
159.12578	1053.2
160.11453	549.9
160.11646	1788.2
160.11838	3484.2
160.1203	4559.5
160.12222	4196.2
160.12415	2675.4
160.12607	1067.3
161.08934	582.3
161.09128	2168.3
161.09322	7233.6
161.09515	11431.0
161.09709	12557.6
161.09903	8487.8
161.10097	4369.7
161.10291	989.6
161.12413	321.8
161.12607	3631.3
161.12801	15122.4
161.12996	30161.2
161.1319	45163.5
161.13383	41480.1
161.13577	25679.2
161.13771	11194.3
161.13965	3071.0
161.14159	1212.4
163.01251	908.1
163.0145	1849.5
163.01646	2270.5
163.01845	1909.9
163.02042	1070.2
163.10533	723.9
163.10732	5047.5
163.10928	10172.1
163.11127	14960.7
163.11324	12889.9
163.1152	7577.3
163.11719	2837.3
163.11916	1048.6
163.14066	426.1
163.14262	2954.8
163.14461	8465.3
163.14658	14313.9
163.14856	16860.7
163.15054	11852.5
163.15251	6228.1
163.1545	1588.8
165.06493	870.9
165.06694	1877.1
165.06895	2549.3
165.07095	2368.0
165.07297	1486.4
165.12328	1206.1
165.12527	2363.5
165.12729	3070.0
165.1293	2784.0
165.13132	1705.5
167.08044	1415.2
167.08249	3221.8
167.08453	4779.1
167.08658	4952.3
167.08864	3623.2
167.09068	1803.2
167.09273	603.0
169.093	494.3
169.09508	4876.3
169.09717	14317.2
169.09926	24378.0
169.10133	29076.7
169.10342	20728.8
169.10551	11207.7
169.10759	3402.5
169.10968	864.7
171.07516	1814.1
171.07729	3158.0
171.07941	4016.6
171.08153	3899.8
171.08365	2911.3
171.08577	1622.7
171.10716	587.6
171.10928	2014.2
171.1114	7852.8
171.11354	18680.1
171.11566	30524.5
171.11778	34118.9
171.1199	23222.9
171.12202	11865.2
171.12415	2824.3
171.12627	278.3
173.08983	1287.3
173.092	2913.8
173.09415	4420.1
173.09631	4863.0
173.09846	3951.0
173.10063	2304.2
173.1028	880.2
173.12227	584.6
173.12442	2253.0
173.12659	8647.4
173.12875	22560.2
173.13091	37500.1
173.13307	44772.8
173.13522	32442.2
173.13739	17928.8
173.13956	5291.3
173.14171	964.2
175.10283	1383.0
175.10503	5943.6
175.10722	19216.4
175.10944	33863.8
175.11163	45599.9
175.11383	37070.0
175.11603	21936.3
175.11823	7779.6
175.12042	1664.6
175.13968	498.6
175.14188	3669.7
175.14407	9307.8
175.14627	15113.6
175.14847	16601.6
175.15068	11270.4
175.15288	5753.3
175.15508	1477.7
177.11987	719.9
177.12212	2260.2
177.12434	6166.7
177.12659	9675.8
177.12881	9627.1
177.13106	5952.1
177.1333	2555.7
177.13553	957.9
179.08101	1240.9
179.08328	2301.7
179.08556	2858.3
179.08783	2530.6
179.0901	1573.4
181.09319	1100.1
181.0955	5323.4
181.09781	10654.4
181.10013	15768.2
181.10243	14097.0
181.10475	8523.2
181.10706	3485.9
181.10938	1163.8
183.10745	996.5
183.1098	4265.1
183.11215	13730.1
183.1145	24867.4
183.11685	34457.3
183.1192	28848.2
183.12155	17124.0
183.1239	6156.3
183.12625	1022.5
185.08994	1052.7
185.09232	2343.8
185.09471	3594.4
185.09711	3934.2
185.09949	3033.2
185.10188	1541.4
185.121	166.1
185.1234	1968.9
185.12578	8577.6
185.12817	24679.7
185.13055	41896.4
185.13295	52267.6
185.13535	39218.3
185.13773	22380.9
185.14012	6931.7
185.1425	1407.9
187.10518	1469.3
187.1076	3552.6
187.11003	7528.3
187.11246	8638.0
187.11488	5562.0
187.11731	2287.3
187.11975	707.4
187.13689	449.8
187.13931	2251.2
187.14174	8861.2
187.14417	21611.7
187.14659	35547.5
187.14902	40216.0
187.15144	27780.7
187.15387	14513.0
187.15631	3819.2
187.15874	651.7
189.11897	1167.2
189.12144	3364.5
189.12392	7498.0
189.12637	12101.9
189.12885	12418.9
189.13132	7966.3
189.13377	3892.9
189.13625	1278.7
189.15343	282.4
189.1559	2338.5
189.15837	9203.1
189.16083	17669.7
189.1633	25593.6
189.16577	22450.3
189.16823	13384.4
189.1707	5171.2
189.17317	801.6
191.10031	1022.6
191.10281	2342.4
191.10532	3412.1
191.10782	3496.9
191.11034	2558.1
191.11284	1266.4
191.13539	789.1
191.13789	2108.6
191.1404	3740.5
191.14291	4672.3
191.14542	4239.1
191.14792	2769.8
191.15042	1234.7
193.09521	1441.3
193.09776	3206.3
193.10031	4587.8
193.10286	4518.4
193.10539	3074.1
193.10794	1346.3
195.1057	161.5
195.10828	1956.8
195.11087	7731.1
195.11345	14833.5
195.11603	21592.0
195.11862	19185.8
195.1212	11674.6
195.12379	4857.9
195.12637	1216.1
196.11786	1542.1
196.12047	2449.2
196.12308	2565.1
196.12567	1822.7
196.12828	795.5
197.11922	386.9
197.12184	1801.6
197.12447	9017.3
197.12709	30445.5
197.12971	53858.6
197.13234	72137.6
197.13496	57563.3
197.13759	33849.7
197.14021	11696.7
197.14284	3477.5
197.14546	1907.7
197.14809	1771.3
198.13112	882.4
198.13376	2233.1
198.1364	3433.0
198.13905	3613.2
198.14169	2651.2
198.14435	1258.2
199.10275	905.2
199.10541	2415.6
199.10808	5471.1
199.11075	8758.9
199.1134	8400.8
199.11607	4047.4
199.11874	2136.1
199.1214	879.1
199.13489	636.7
199.13756	2449.9
199.14023	9528.0
199.14288	30013.6
199.14555	52625.8
199.14822	70226.0
199.15088	56142.6
199.15355	32866.5
199.15622	11002.0
199.15889	2213.0
199.16154	186.3
200.14598	1284.3
200.14867	2784.4
200.15135	3915.8
200.15404	3880.2
200.15672	2733.4
200.15941	1319.2
201.11897	1109.5
201.12167	3138.3
201.12437	7961.6
201.12709	10972.2
201.12979	9185.0
201.13249	5472.5
201.13521	1471.3
201.15154	366.3
201.15424	1919.7
201.15694	8628.2
201.15965	20239.9
201.16235	32601.9
201.16505	35136.8
201.16777	23534.0
201.17047	11709.9
201.17317	2935.0
201.17589	849.0
203.13309	908.3
203.13583	2394.0
203.13858	5564.9
203.14133	8912.9
203.14407	8728.1
203.14682	5542.2
203.14957	2451.9
203.15231	989.7
203.16916	970.9
203.17191	3733.8
203.17465	11000.3
203.1774	18547.4
203.18015	23592.0
203.18289	18118.3
203.18565	10366.7
203.1884	2960.5
203.19115	108.5
207.10605	466.0
207.10887	3576.7
207.11171	10131.7
207.11453	17286.8
207.11736	21060.2
207.12018	15427.0
207.12302	8557.3
207.12584	2377.0
207.12866	291.9
208.11595	842.6
208.1188	2114.1
208.12166	3212.2
208.1245	3384.9
208.12735	2535.9
208.13019	1281.5
209.11624	1169.5
209.11911	1803.0
209.12198	5510.8
209.12485	20021.5
209.12772	49394.1
209.13058	81293.2
209.13345	93470.9
209.13632	65678.3
209.13919	35154.8
209.14206	10085.0
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209.1478	1399.1
210.12648	773.0
210.12936	2357.3
210.13225	6464.7
210.13515	10041.6
210.13803	10173.0
210.14091	6571.8
210.14381	2645.0
210.1467	978.9
211.10631	1291.0
211.10922	2192.1
211.11212	2716.8
211.11504	2748.4
211.11795	2216.8
211.12085	1238.5
211.13548	1386.5
211.13838	6112.2
211.1413	22386.3
211.14421	45768.6
211.14711	70037.2
211.15002	67770.4
211.15294	42962.3
211.15585	19869.2
211.15875	5374.3
211.16167	1792.5
211.16458	1726.3
212.14282	749.8
212.14575	2427.6
212.14868	4609.9
212.15161	9011.0
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212.15747	3666.4
212.1604	1707.7
213.11911	1589.0
213.12206	5053.0
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213.12796	10796.7
213.13091	8810.8
213.13387	4117.6
213.13681	1050.8
213.14861	782.3
213.15155	1817.4
213.15451	7644.4
213.15746	26672.7
213.16042	49841.2
213.16336	69955.3
213.16632	59251.7
213.16927	35504.5
213.17221	13332.8
213.17517	3135.2
213.17812	854.4
215.13171	1299.6
215.1347	4080.6
215.1377	12336.3
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215.14668	23068.4
215.14967	13129.6
215.15266	4080.4
215.15565	234.4
215.16678	84.9
215.16977	2316.1
215.17276	8849.9
215.17575	17375.3
215.17874	24985.6
215.18175	21670.2
215.18474	12958.3
215.18773	4931.3
215.19072	717.3
217.14705	739.8
217.15009	3871.8
217.15312	11601.1
217.15616	19771.7
217.15919	24379.7
217.16223	17904.0
217.16525	9807.6
217.16829	2712.3
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221.12805	8708.4
221.13116	13439.1
221.13429	12507.4
221.13741	7825.8
221.14052	3463.2
221.14365	1003.9
223.13455	1195.2
223.13771	4632.5
223.14088	16511.5
223.14404	32921.7
223.1472	49399.8
223.15036	46442.1
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223.15669	12799.0
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223.16301	426.8
225.11693	1212.0
225.12013	4443.1
225.12334	8999.9
225.12654	13508.8
225.12975	12666.7
225.13295	7739.3
225.13615	3201.1
225.13936	998.0
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225.155	9635.9
225.1582	22638.6
225.16141	37050.1
225.16461	40436.7
225.16782	27316.3
225.17102	14138.7
225.17422	3827.0
225.17743	311.0
226.15843	1406.4
226.16167	2998.7
226.16489	4502.0
226.16812	4769.9
226.17134	3585.4
226.17456	1823.0
227.12987	996.0
227.13312	4518.5
227.13637	14241.3
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227.14285	36643.7
227.1461	31904.9
227.14935	19212.9
227.15259	7752.2
227.15584	1290.3
227.16725	451.7
227.1705	5129.3
227.17374	12152.3
227.17699	19660.2
227.18024	19752.8
227.18349	12490.6
227.18674	5809.9
227.18999	1482.1
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229.14911	7436.5
229.1524	23152.5
229.15569	39724.1
229.15898	50762.7
229.16228	38402.9
229.16556	21779.4
229.16885	6426.4
229.17215	932.4
229.1852	618.2
229.18849	1881.4
229.19177	3288.5
229.19507	3651.8
229.19836	2714.3
229.20164	1324.7
231.16273	1106.8
231.16606	4994.5
231.1694	11454.5
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231.17606	19534.3
231.1794	12636.7
231.18272	5924.1
231.18607	1182.3
233.12479	1168.8
233.12817	2656.1
233.13155	3794.0
233.13492	3686.1
233.13829	2369.6
233.14168	857.0
235.13622	1132.5
235.13963	4240.8
235.14305	8852.7
235.14647	13732.1
235.14989	13405.9
235.15331	8204.6
235.15672	3402.5
235.16016	259.4
237.1494	410.5
237.15286	3946.1
237.15633	13224.2
237.15979	23566.3
237.16325	32020.6
237.16672	26516.1
237.17018	15837.5
237.17365	5968.0
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238.16068	1018.7
238.16415	2076.0
238.16763	2799.5
238.17113	2755.4
238.17461	1992.2
238.1781	991.6
239.13269	1043.8
239.1362	3004.1
239.13971	6932.3
239.14322	8570.1
239.14671	6281.3
239.15022	2905.6
239.15373	1243.3
239.16507	230.4
239.16858	2364.6
239.17209	8587.9
239.1756	16376.6
239.17911	23759.2
239.18262	20764.0
239.18613	12343.0
239.18964	4540.4
239.19315	874.7
241.14423	1076.3
241.14777	7156.3
241.15132	23619.7
241.15488	41278.8
241.15843	54455.2
241.16197	43104.7
241.16553	25400.8
241.16908	8583.7
241.17264	1394.4
241.18353	1418.4
241.18707	8353.3
241.19063	16660.4
241.19418	22857.6
241.19774	21107.2
241.20129	12641.7
241.20483	4863.0
241.20839	941.6
242.15262	878.7
242.15619	1980.7
242.15976	2868.2
242.16333	2933.1
242.16692	2123.4
242.17049	1014.4
243.12772	1062.8
243.1313	2744.4
243.1349	4541.6
243.1385	5195.4
243.14209	4209.3
243.14569	2393.4
243.14929	959.5
243.16367	1536.0
243.16727	4368.4
243.17087	7950.1
243.17445	10588.5
243.17805	8259.5
243.18166	4531.5
243.18524	1890.2
243.18884	817.7
243.19963	1578.6
243.20323	3159.4
243.20683	4891.8
243.21043	5570.6
243.21402	4571.3
243.21762	2572.6
243.22122	869.2
245.14281	1736.4
245.14644	3672.5
245.15009	7399.3
245.15373	8772.3
245.15736	4740.7
245.16101	2730.2
245.16464	1109.2
247.13611	1198.1
247.13979	5124.5
247.14348	11125.8
247.14716	17447.9
247.15085	17017.2
247.15453	10554.2
247.15822	4476.7
247.1619	1364.1
247.16463	2040.3
247.16832	3462.4
247.172	3515.9
247.17569	2293.9
247.17937	868.3
249.15187	918.9
249.15561	4401.7
249.15933	9377.6
249.16307	14215.9
249.16679	12654.4
249.17053	7388.3
249.17426	2572.2
249.17799	323.1
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250.16576	3715.2
250.16951	5196.8
250.17326	5145.1
250.17702	3591.1
250.18077	1656.2
251.15985	1018.3
251.16362	1971.9
251.1674	6693.4
251.17117	22043.7
251.17494	41570.1
251.17873	60129.6
251.1825	53667.9
251.18628	32837.1
251.19005	13436.1
251.19383	3058.1
251.1976	787.7
252.17419	1744.4
252.17799	4731.5
252.18179	8122.7
252.18559	10108.6
252.18939	7606.0
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252.19699	1544.8
253.14549	1541.3
253.14932	6258.7
253.15314	14868.9
253.15695	21283.9
253.16078	22419.5
253.1646	16322.3
253.16843	6559.8
253.17224	1439.2
253.17581	94.8
253.17963	2573.4
253.18344	14345.8
253.18727	46051.9
253.19109	79976.5
253.19492	103731.7
253.19873	80178.4
253.20255	46977.1
253.20638	15442.0
253.21019	4036.5
253.21402	1049.4
254.18645	1687.5
254.19029	8111.5
254.19414	15475.4
254.19798	22297.3
254.20183	20075.5
254.20567	12719.0
254.20952	5940.1
254.21336	1733.4
255.16197	1973.4
255.16585	8411.1
255.16971	14885.8
255.17357	19625.6
255.17744	15122.6
255.1813	8597.6
255.18518	2646.4
255.18904	517.9
255.19771	1688.3
255.20157	2439.2
255.20543	3670.5
255.2093	4730.4
255.21317	4646.8
255.21704	3267.0
255.2209	1567.2
257.14197	781.3
257.14587	2150.4
257.14981	3691.3
257.15372	4395.4
257.15762	3750.2
257.16153	2268.4
257.16544	959.6
257.18109	1240.1
257.185	2038.5
257.1889	2652.1
257.19281	2566.7
257.19675	1744.9
259.15613	1178.0
259.16006	3760.1
259.16403	8132.8
259.168	12559.6
259.17194	11805.4
259.1759	7028.7
259.17987	2625.2
259.18381	98.7
261.14822	778.3
261.15225	6692.6
261.15625	15459.1
261.16025	24899.9
261.16425	25105.1
261.16824	16330.9
261.17224	8006.6
261.17627	2959.5
261.18027	1292.5
263.16675	1388.6
263.17081	3595.4
263.17487	7217.6
263.17889	10356.9
263.18295	8548.8
263.18701	4942.6
263.19104	1423.5
265.14566	1405.7
265.14975	4917.9
265.15384	9332.9
265.15793	13562.7
265.16202	12985.8
265.16614	7766.3
265.17023	2746.1
265.17432	126.9
265.17841	601.9
265.1825	4889.3
265.18661	16502.1
265.1907	29090.5
265.19479	38782.9
265.19888	30841.7
265.203	18076.8
265.20709	6186.4
265.21118	1370.5
266.18878	1771.1
266.1929	2883.4
266.19702	3634.1
266.20114	3550.0
266.20526	2649.1
266.20938	1456.0
267.16351	2848.7
267.16766	8275.6
267.17181	14184.0
267.17593	16271.2
267.18008	11119.5
267.18423	5854.7
267.18835	1762.2
267.19666	882.0
267.20081	2862.2
267.20493	4641.5
267.20908	5523.3
267.21323	5086.3
267.21738	3451.8
267.2215	1639.5
268.16861	1448.2
268.17276	2562.3
268.17694	3166.8
268.18109	2837.2
268.18527	1809.6
269.16724	937.6
269.17142	2007.1
269.1756	6777.7
269.17978	23268.4
269.18399	48493.0
269.18817	75685.4
269.19235	76697.5
269.19656	49496.7
269.20074	23950.2
269.20493	6093.0
269.20911	1459.4
269.21289	1861.4
269.21707	3487.1
269.22125	5196.4
269.22546	3361.3
269.22964	2212.3
269.23383	1256.5
270.17902	1161.2
270.18323	3029.3
270.18744	7543.3
270.19165	10835.9
270.19586	9891.8
270.20007	6064.7
270.20428	2255.7
270.2085	755.0
271.15884	1648.7
271.16306	3074.6
271.1673	4049.4
271.17154	4360.9
271.17578	3798.5
271.17999	1516.5
271.18848	1065.4
271.19272	5454.3
271.19696	17574.7
271.20117	30664.4
271.20541	40577.6
271.20966	32165.1
271.2139	18919.3
271.21814	6544.2
271.22235	1597.9
272.19934	1710.1
272.20361	2813.7
272.20786	3228.3
272.21213	2594.9
272.21637	1338.9
275.16281	1051.2
275.16714	2978.6
275.17148	8951.7
275.17578	15822.7
275.18011	21107.0
275.18445	16960.8
275.18878	9900.8
275.19312	3184.7
275.19745	393.1
276.17371	1455.5
276.17804	2779.6
276.1824	3560.9
276.18674	3238.5
276.1911	2070.9
276.19547	826.9
277.18195	906.0
277.18634	2699.4
277.1907	4711.7
277.19507	5578.7
277.19946	4672.2
277.20383	2736.8
277.20822	1064.3
279.15759	1443.3
279.16202	5759.0
279.16644	13943.9
279.17087	23352.5
279.17529	27396.2
279.17972	19182.1
279.18414	10432.1
279.18857	2792.1
279.19296	740.0
279.19739	1952.6
279.20181	6322.5
279.20624	11418.7
279.21066	14693.4
279.21509	11764.4
279.21951	6479.7
279.22394	2117.2
279.22836	985.2
281.1723	707.2
281.17679	1984.0
281.18124	5629.5
281.18573	9684.5
281.19019	11728.5
281.19467	8238.6
281.19913	4320.6
281.20361	869.2
281.21255	1535.6
281.21701	2431.6
281.2215	3245.0
281.22598	3517.7
281.23044	3023.4
281.23492	1963.2
281.23938	877.6
283.15921	1208.8
283.16373	2608.1
283.16824	3636.3
283.17276	3579.8
283.17728	2533.9
283.18179	1305.8
283.19083	1350.3
283.19534	2813.7
283.19986	4411.7
283.20438	5229.5
283.20892	4764.5
283.21344	3306.7
283.21796	1726.3
283.23151	1729.3
283.23602	2602.6
283.24057	2937.7
283.24509	2451.8
283.2496	1403.0
285.17636	1694.3
285.18094	2252.6
285.18549	2379.2
285.19006	1941.5
285.19464	1107.4
287.18304	1544.3
287.18768	5749.3
287.19229	15259.6
287.1969	25688.3
287.20151	30966.0
287.20615	22383.4
287.21075	12263.4
287.21536	3475.2
287.21997	563.7
288.19171	640.3
288.19635	2128.3
288.20099	3780.7
288.20563	4423.0
288.21027	3610.6
288.2149	2024.7
288.21954	716.1
289.18726	1730.8
289.19193	3004.0
289.19656	3427.6
289.20123	2639.9
289.2059	1253.9
292.29031	1044.2
292.29504	2331.7
292.29977	3096.9
292.30453	2690.1
292.30927	1460.2
293.16907	998.2
293.17383	3245.3
293.17859	11487.7
293.18335	23576.5
293.18811	35934.6
293.19287	33521.1
293.19763	20536.0
293.20239	8879.0
293.20715	2292.4
293.21191	2474.1
293.21667	7255.9
293.22144	12521.9
293.2262	15482.9
293.23096	12052.6
293.23572	6123.9
293.24048	1667.7
294.18585	1225.1
294.19061	2154.6
294.1954	2617.3
294.2002	2347.9
294.20499	1532.8
295.19339	1410.0
295.19818	2566.1
295.203	3374.2
295.20782	3469.5
295.21262	2848.4
295.21744	1886.0
295.22705	546.8
295.23187	4182.6
295.23669	8273.3
295.24149	12002.4
295.24631	10202.0
295.25113	6127.3
295.25592	1749.0
297.17548	848.2
297.18033	2007.6
297.18518	2906.8
297.19006	2822.4
297.19492	1799.6
297.21436	1345.3
297.21921	3101.9
297.22406	3472.3
297.22891	2082.0
297.2338	646.2
297.23828	2180.9
297.24313	10470.0
297.24799	31603.8
297.25284	53899.7
297.25772	68552.7
297.26257	52155.2
297.26743	30129.6
297.27228	9708.5
297.27716	2403.8
297.28201	542.7
298.24728	1454.7
298.25217	3391.5
298.25705	7639.0
298.26193	9717.0
298.26682	7414.9
298.2717	4082.5
298.27658	1637.8
305.1911	1743.4
305.19617	9057.4
305.2012	17545.1
305.20627	25453.1
305.21133	24331.5
305.21637	17291.4
305.22144	10505.5
305.2265	5577.7
305.23157	1285.9
307.19772	740.4
307.20282	8457.8
307.20792	10971.5
307.21304	11651.2
307.21814	9867.9
307.22296	24389.2
307.22806	90503.9
307.23318	213028.1
307.23828	345384.4
307.24341	384692.3
307.2485	265018.8
307.2536	140100.8
307.25873	42240.7
307.26382	12714.2
307.26892	7566.5
307.27405	5113.7
307.27914	1858.4
308.22137	1147.2
308.2265	3335.7
308.23163	12609.4
308.23676	28586.7
308.24188	45944.1
308.24704	49636.9
308.25217	33448.1
308.25729	17240.2
308.26242	4957.6
308.26755	1354.1
309.20929	1689.7
309.21445	3261.4
309.2196	4230.6
309.22476	3875.7
309.22992	2459.8
309.23508	962.3
311.18344	1213.2
311.18863	7695.7
311.19385	16203.5
311.19907	24696.5
311.20425	22915.0
311.20947	14411.3
311.21466	6448.2
311.21988	2151.1
311.2251	2202.6
311.23029	3873.0
311.2355	4240.1
311.24072	3100.3
311.24591	1470.6
317.19916	982.9
317.20453	4306.5
317.20987	17620.7
317.21524	55326.8
317.22058	96480.7
317.22595	127961.7
317.23132	102122.2
317.23666	60346.6
317.24203	21393.7
317.24738	5680.7
317.25275	1506.1
318.20898	1126.5
318.21436	2047.1
318.21976	7058.4
318.22513	12224.7
318.2305	15660.0
318.2359	11943.4
318.24127	6770.2
318.24667	2015.1
318.25204	856.9
323.21585	1183.1
323.22137	4494.7
323.22687	12792.4
323.23239	21873.8
323.23788	28170.0
323.24341	21763.7
323.24893	12555.2
323.25443	3757.9
323.25995	493.4
324.22562	1305.5
324.23117	2699.1
324.23669	3773.1
324.24225	3847.1
324.24777	2944.4
324.25333	1671.9
325.20789	5564.9
325.21347	9163.3
325.21902	11878.1
325.22458	9819.0
325.22992	14666.9
325.2355	48520.6
325.24106	151500.7
325.24661	264495.4
325.25217	351753.8
325.25775	281621.7
325.26331	166306.7
325.26886	58925.5
325.27444	15832.1
325.28	4591.6
325.28555	2791.6
326.23276	732.2
326.23834	4415.6
326.24393	15784.0
326.24951	28299.4
326.25513	37964.5
326.26071	30505.9
326.2663	17981.2
326.27188	6432.6
326.27747	1691.5
335.19366	543.5
335.19949	4680.6
335.20532	8216.9
335.21112	11140.6
335.21695	35066.9
335.22278	122643.1
335.22861	248901.0
335.23441	381242.5
335.24023	372969.8
335.24606	238352.2
335.25189	112890.6
335.25769	32192.8
335.26352	10951.7
335.26935	8864.0
335.27518	5260.0
335.28098	5256.7
335.2868	1149.0
336.21439	1016.0
336.22021	4478.0
336.22607	17221.5
336.23193	35366.1
336.23776	54239.8
336.24362	52421.8
336.24945	33155.9
336.25531	15266.5
336.26117	4112.4
336.267	1195.3
343.23489	703.6
343.24094	1937.7
343.24695	6285.4
343.25299	16982.8
343.25903	28763.3
343.26505	35544.5
343.27109	26078.3
343.27713	14286.2
343.28314	3739.2
343.28918	219.8
344.25516	1803.4
344.26123	3085.2
344.26727	3498.2
344.27335	2688.8
344.27939	1274.8
353.21008	2533.4
353.2164	4049.9
353.22269	14811.2
353.22897	55954.9
353.23529	162975.6
353.24158	277259.7
353.24786	351972.7
353.25418	268146.8
353.26047	155314.6
353.26675	50668.3
353.27307	13973.7
353.27936	5071.6
353.28564	4020.9
353.29196	934.2
354.21982	1169.1
354.22614	2448.0
354.23248	8322.9
354.2388	25150.0
354.24512	43178.1
354.25143	55165.1
354.25775	41942.3
354.2641	23974.9
354.27042	7378.3
354.27673	2041.5
354.28305	1162.5
371.22913	1306.5
371.23593	4555.0
371.24271	16169.6
371.24948	31577.2
371.25626	46778.0
371.26306	43100.5
371.26984	26555.6
371.27661	11368.5
371.28342	2456.6
371.29019	41.5
372.2486	1765.7
372.25543	3354.0
372.26224	4215.0
372.26904	3664.9
372.27585	2136.2
372.28265	757.7
410.23285	91.3
410.24072	2381.6
410.2486	11684.0
410.25647	26614.7
410.26437	42627.3
410.27225	44385.4
410.28012	29171.7
410.28802	14371.4
410.2959	3860.4
410.30377	1413.5
428.22809	1556.1
428.23648	2056.8
428.2449	4197.7
428.2533	15232.4
428.26172	49606.2
428.27011	89979.7
428.27853	124792.9
428.28693	105036.7
428.29532	63115.9
428.30374	24222.7
428.31213	6345.1
428.32056	2100.8
428.32895	1873.4
429.25601	1554.1
429.26447	5656.0
429.27289	11291.0
429.28131	16507.8
429.28976	14620.4
429.29819	8676.7
429.30664	3097.1
429.31506	576.1
446.24997	1663.4
446.25891	4841.8
446.26782	18623.4
446.27676	39463.0
446.28571	61708.2
446.29465	62451.5
446.30362	40288.4
446.31256	19470.1
446.3215	5158.2
446.33044	910.1
447.26251	1347.5
447.27145	3596.9
447.28043	7602.7
447.2894	11678.2
447.29837	10606.4
447.30734	6135.9
447.31631	2009.5
447.32529	1121.6
464.16187	1476.2
464.17136	2466.7
464.18085	2802.6
464.19034	2260.3
464.19983	1236.7
464.25821	875.2
464.2677	2090.8
464.27719	6425.8
464.28665	15104.8
464.29614	24364.0
464.30563	27808.0
464.31512	19622.1
464.32462	10431.1
464.33411	2733.3
464.3436	217.6
478.30515	1207.2
478.31506	2374.2
478.32498	2896.6
478.3349	2318.0
478.34482	1119.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SL
PEPMASS=465.200523
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 69.9213) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SL
SCANS=2831
ADDUCT=[M+H]+
EXACTMASS=464.1932226938
FORMULA=N/A
SPLASH=splash10-01b9-8700900000-db8136acd43ab0cd4330
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.27921	1080.0
55.05486	1742.1
56.04999	2202.1
60.04472	2322.0
67.52494	1274.6
69.06982	1502.2
70.06555	56954.9
71.06837	1131.6
72.08117	34584.0
74.06029	1582.3
84.0445	6352.5
84.08099	12609.6
86.09665	66248.8
87.09999	3069.3
88.03941	2314.3
93.07024	1934.3
101.0709	2786.0
102.05508	5767.9
104.05281	2775.9
105.07002	2039.4
110.07146	31039.1
115.08733	1219.6
116.07057	6434.5
119.08524	1662.7
120.08091	27510.0
121.08443	2226.6
126.02212	30393.0
129.1022	10183.9
130.04999	2160.5
130.06506	2368.8
132.10187	1944.3
133.10097	2566.4
136.07585	12152.0
137.0789	1663.2
141.10233	2179.2
143.11845	1613.3
147.07608	1302.4
147.11635	1836.2
159.09181	14609.0
159.11642	5498.1
161.13268	3200.9
166.06079	2131.8
185.13176	1663.2
187.14491	3058.4
197.13213	2090.6
199.14951	2083.5
201.12306	2789.7
215.14159	2888.5
223.10773	2344.0
223.15523	2203.7
229.11856	1537.1
229.1555	1692.9
281.22687	6069.5
305.22818	4596.8
323.23685	7033.4
328.82535	2378.0
448.25314	1442.3
465.20007	190651.3
466.20312	19173.5
466.25964	2399.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SM
PEPMASS=465.236403
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 69.9572; sirius atomic difference: 4C, -6H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SM
SCANS=2832
ADDUCT=[M+H]+
EXACTMASS=464.229102976047
FORMULA=N/A
SPLASH=splash10-014i-1922600000-15a87e35c93cc2910f4b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.64699	660.4
62.3466	669.6
67.38851	689.5
70.06542	1509.0
70.16037	635.9
72.08106	1118.0
72.79919	706.9
81.06995	1618.6
86.09658	4488.9
93.07006	1556.3
95.08571	1121.3
105.06996	1551.0
107.04918	808.5
107.08543	2923.6
109.10169	1681.0
109.65451	772.7
119.08598	1619.6
120.08074	1585.6
121.1013	1379.7
121.85502	913.6
122.60163	832.2
126.02216	32968.9
127.15347	728.8
129.18553	761.6
130.2126	735.9
131.08583	1312.5
133.10179	4501.0
137.09679	862.7
145.10107	3928.1
147.1171	3525.4
148.00392	6671.5
154.71158	728.1
157.10165	788.5
159.09177	1092.5
159.1165	4465.2
161.13254	4073.0
171.11726	1384.3
173.133	1906.3
174.09227	6629.0
175.1118	813.4
175.14807	1829.6
185.1331	1732.2
187.14926	1025.2
189.41966	856.9
197.13275	1339.1
198.70547	762.9
199.14857	3478.0
201.16435	955.0
209.13324	1165.9
215.14313	3017.7
234.05312	707.0
242.55496	955.3
254.06953	1519.8
263.18085	949.6
269.22601	1089.9
281.18979	1018.4
281.22519	9280.7
282.23029	828.8
293.02448	5836.9
295.24255	2780.6
299.23801	2612.5
305.22812	4356.8
323.23871	12048.7
341.24661	3105.4
349.62219	880.4
361.14465	8645.5
378.15326	974.4
396.03726	898.0
409.07803	899.5
412.37433	952.2
448.25171	4263.0
465.23773	51713.1
466.23593	15276.2
466.2627	3510.2
481.41983	980.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SN
PEPMASS=465.236578
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 69.9574; sirius atomic difference: 4C, -6H, 2N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SN
SCANS=2833
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477.9061	1370.3
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BEGIN IONS
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BEGIN IONS
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CHARGE=1
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INCHIAUX=N/A
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END IONS

BEGIN IONS
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201.16589	2752.0
203.11847	30037.3
209.13487	2219.2
211.14993	12536.9
213.13179	5818.1
213.1675	6191.3
214.50993	1283.2
215.14647	10541.7
216.07159	1291.6
221.13817	2316.2
223.15067	3060.4
225.16757	5520.1
227.14485	4060.7
227.18164	2566.5
229.16266	6947.6
230.11766	6102.7
231.1759	1771.0
239.14624	1374.0
239.18323	2148.6
241.16151	1523.4
243.09087	1875.7
249.16608	2478.9
251.01656	2833.9
251.12109	20785.5
251.18082	3702.7
253.15977	1931.0
253.19876	2592.6
254.07446	5788.3
263.18158	1492.8
267.17651	1942.4
269.19156	2300.2
270.19604	1498.1
271.21005	6164.7
274.11404	3775.5
278.21341	4727.6
279.1196	6581.5
279.21088	9427.7
281.19687	4749.5
281.2258	36343.1
282.23047	9000.3
286.11319	1727.8
287.20523	6544.6
288.12769	1540.2
293.02286	9494.4
295.21332	2204.4
295.24054	10516.4
296.2471	1923.8
299.24133	7070.9
300.13043	2759.3
300.24283	2693.8
305.22708	14100.4
306.23547	6082.6
315.23532	1659.5
323.23663	41947.9
324.24002	12910.8
332.19238	2178.7
341.24774	15565.2
342.2532	3644.8
343.13425	1601.7
361.14255	11188.0
362.05081	1301.5
369.34027	1415.1
378.15704	2732.6
379.15347	11862.4
380.16733	2131.5
403.23282	1488.3
409.16321	1823.2
430.30566	1449.8
431.32336	1334.4
436.25122	1359.4
447.35513	4508.3
448.25162	21069.3
448.353	1557.9
449.2608	9284.0
449.33084	1342.9
465.70383	1789.2
466.26099	23363.1
467.21695	2224.0
467.27316	8604.7
468.26328	1662.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SR
PEPMASS=466.26245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.9832; buddy atomic difference: 2C, 1H, 1N, 1S); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SR
SCANS=2837
ADDUCT=[M+H]+
EXACTMASS=465.25514984816704
FORMULA=N/A
SPLASH=splash10-004i-2931100000-f4452a61a9a5a0becac4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05463	9709.2
56.04985	6456.4
57.07052	1338.3
59.55384	1355.8
60.04478	6936.0
67.05473	11547.9
69.03377	6138.6
69.07021	8794.2
70.0616	2519.9
70.06547	68135.6
71.04929	2252.7
71.06884	2466.1
72.08104	35690.2
74.06018	2275.6
76.83894	1282.8
79.05443	7749.9
81.07008	26726.4
83.08543	2311.3
84.04456	17041.1
84.08086	20052.3
85.06437	1651.1
86.09654	118456.5
87.05556	2327.3
87.09978	2594.6
87.15594	1689.7
88.03943	2120.0
91.05419	10464.1
93.06998	33549.6
95.04929	1824.2
95.08557	35347.6
97.10108	1873.5
100.07574	2979.5
101.07092	2982.2
102.05479	10855.2
104.05272	3563.9
105.06995	27903.3
105.66496	1300.5
107.04941	3229.5
107.08557	30542.4
108.0113	16262.9
108.30888	1653.8
109.10114	30516.7
110.07141	24830.8
111.08072	1715.3
111.1165	1800.8
113.26572	1505.0
116.07074	7229.5
117.07001	13565.5
119.08562	40857.5
120.0808	34667.1
121.06502	1805.5
121.08414	1918.4
121.10119	39674.3
123.08	2612.0
123.11681	9045.4
126.022	583603.6
127.02476	3498.6
129.06958	3615.8
129.10242	17844.5
130.0498	6833.0
130.06523	1912.0
130.08633	2528.1
131.08572	27941.0
132.10158	6030.7
133.10121	48697.6
135.0804	2154.0
135.11687	24425.8
136.07535	12448.6
137.09604	6535.7
141.10236	1528.2
143.08612	12353.4
143.11768	5961.4
145.10127	43366.0
147.07997	2459.6
147.11694	45224.9
149.09651	7957.7
149.13274	16107.0
155.08562	13857.4
156.0775	2717.1
157.10135	22244.0
157.13408	1922.9
159.08034	2116.9
159.09184	7455.6
159.11682	68503.9
160.09674	2057.9
160.11978	1908.0
161.09602	11078.1
161.1326	67320.6
163.11119	11501.0
163.1481	6242.6
165.12769	6094.0
169.10146	11243.0
171.07744	1867.3
171.1169	23223.8
173.09575	3853.3
173.1326	33264.7
175.1116	15086.6
175.14816	26309.6
177.12741	8501.2
181.1002	7663.0
183.11618	10339.7
183.14932	3211.3
185.09436	1719.4
185.13245	35701.6
187.10985	2458.8
187.1479	20356.4
189.12762	2147.3
189.16405	7146.3
193.10284	2111.6
195.11662	13269.2
197.13222	20501.8
199.11177	9280.6
199.14812	37932.2
199.17874	2339.2
200.15198	2804.4
201.12569	7848.6
201.16396	19889.1
203.14323	2747.3
203.1824	1774.0
204.12163	1675.3
207.11644	3501.2
209.13182	12515.6
211.14783	24029.0
213.12819	12924.2
213.16379	25574.9
215.1432	48965.7
215.17833	2483.5
216.14696	2279.1
217.15921	6715.9
221.13216	7102.0
223.14803	10920.4
225.16374	12634.7
227.1429	15016.5
227.17949	8126.0
229.15788	21857.4
235.14899	12657.5
237.164	7870.4
239.18011	12520.1
241.15804	3692.2
241.1944	5640.1
243.1743	2582.7
245.15422	1490.7
248.09657	1751.6
249.16229	14718.5
251.18051	6826.9
252.1864	1866.0
253.15752	2092.9
253.19591	12536.1
255.21046	3590.6
263.17963	24985.8
265.19797	1976.3
267.17422	7904.2
269.18973	6193.4
269.22552	4723.6
271.21017	1855.8
271.2417	3130.8
274.11142	9133.7
277.19489	6298.3
279.21027	26674.6
281.19153	12754.0
281.22595	105237.2
282.22955	5756.9
286.1113	10722.7
288.12686	7216.1
293.2265	6757.5
295.21011	3067.2
295.2417	46587.6
296.24619	3110.0
297.22064	7820.7
299.23633	38051.4
300.12695	10580.3
300.24115	3083.6
305.22604	81888.9
306.22955	8393.4
311.23724	9488.7
313.25339	9247.3
323.23691	154759.8
324.23993	14433.4
341.24796	59728.4
342.25101	3132.4
354.2016	3184.6
430.24216	1860.8
436.25183	3846.3
445.40659	2227.4
447.34988	6906.3
448.25232	64226.0
449.25507	3289.1
466.19452	2290.9
466.2616	71628.8
467.21576	37610.8
467.27731	10645.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SS
PEPMASS=466.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.9808; sirius atomic difference: -1C, -3H, 5N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SS
SCANS=2838
ADDUCT=[M+H]+
EXACTMASS=465.2527
FORMULA=N/A
SPLASH=splash10-059i-5922300000-ffedefc0309750c8b0b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.91611	1056.8
61.05954	1018.4
69.07047	2245.6
70.06562	18164.2
72.08138	9949.5
81.0702	4859.1
84.04453	1733.2
84.08093	2472.9
85.0652	1703.6
86.09668	63596.6
86.10174	2542.5
87.1	2665.7
91.0542	1156.7
92.01663	1377.7
93.07013	2055.9
95.08558	1825.9
107.08534	1363.6
109.10123	2293.3
110.02705	2601.1
111.89722	1186.8
119.08555	1463.6
120.08141	9782.6
120.0889	1788.9
121.10165	2681.3
126.0221	23396.9
127.02569	1821.6
128.01825	12732.9
129.10263	1674.4
130.06548	1400.3
132.10225	17592.4
133.10159	5546.4
135.11734	2941.2
145.1017	2469.1
147.11707	4810.2
148.00446	1858.0
157.10217	1943.4
159.09233	20493.8
159.11333	16176.4
160.0948	1882.8
160.12006	2326.1
161.13271	7099.7
162.13629	3047.0
171.11665	1592.6
173.13139	2937.6
175.14847	3079.1
176.1521	2165.2
179.93539	1174.1
181.09972	1352.1
185.133	2881.0
187.10788	5503.6
189.12688	1488.3
197.30214	1459.6
199.14815	6409.2
201.12505	2210.6
201.16501	1838.6
209.06609	1719.2
210.13689	1696.7
213.12683	2564.9
213.16438	4997.4
215.14157	2128.7
225.16362	1302.3
229.16042	1434.1
230.16127	1515.4
272.177	5143.2
279.21027	1682.7
281.22662	14152.0
297.12485	2562.6
305.22562	5582.4
320.24658	5534.8
323.23676	22970.4
324.24396	1792.3
338.25623	10641.9
339.26324	1853.5
340.2709	2553.1
373.19095	1496.3
447.27588	2546.2
448.18353	2454.2
448.25375	16827.5
449.25662	1577.9
465.27463	25356.4
466.27182	14112.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ST
PEPMASS=466.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.9808; sirius atomic difference: -1C, -3H, 5N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ST
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ST
SCANS=2839
ADDUCT=[M+H]+
EXACTMASS=465.2527
FORMULA=N/A
SPLASH=splash10-05dr-4910100000-8ae08ddc432f101150ba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.14716	1095.4
56.63537	972.9
58.56308	1122.8
66.45361	1168.7
70.06543	8981.4
72.08101	1640.8
78.9995	1248.8
81.07002	2711.5
81.9613	1202.5
84.08108	2330.7
86.09643	21684.3
91.93075	1295.2
92.01666	1790.2
94.00721	1199.0
95.08538	2607.1
105.06974	1647.4
107.08517	1704.0
110.02702	2774.9
110.07116	1652.2
119.08597	1166.4
120.08061	2996.6
121.10126	1690.4
126.02191	11806.3
128.01768	10070.7
128.02589	1544.2
129.0209	1350.7
130.06503	2592.2
131.08484	1636.6
132.10193	1374.5
133.10156	2328.1
143.08627	1383.3
145.10075	1486.2
147.11707	2605.3
159.09172	11426.8
159.11617	6411.3
160.1203	2983.7
161.13272	6148.0
162.13577	2284.4
163.1124	2013.0
170.06049	3104.4
171.11646	1296.1
173.13214	1849.3
183.1163	1308.2
185.13272	1179.5
189.12639	1416.2
196.11096	1296.6
199.14842	2098.8
212.15135	1374.7
213.1642	1996.8
226.1674	1356.0
240.00232	1427.4
255.1481	1461.7
272.17593	5341.8
281.22723	2091.6
305.22516	1602.0
323.23804	2273.3
337.25296	1417.4
338.25449	2964.8
418.89056	1355.9
439.85382	1335.8
439.91632	1458.7
465.27054	10078.4
466.27145	2051.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SU
PEPMASS=466.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.9808; sirius atomic difference: -1C, -3H, 5N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SU
SCANS=2840
ADDUCT=[M+H]+
EXACTMASS=465.2527
FORMULA=N/A
SPLASH=splash10-004i-2921100000-1c199c549878d616eb25
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.30626	961.9
53.29371	925.0
55.05467	1849.3
67.35802	1352.9
69.07045	1862.2
70.06546	6943.7
72.08102	1539.5
81.07001	6711.9
82.07368	1744.4
84.04485	2173.4
84.08108	2120.5
86.09659	16294.5
93.07005	2856.1
95.08582	2867.1
105.07025	3078.6
107.08558	5943.2
109.10108	6008.3
110.07138	2123.5
117.07015	1611.5
119.08571	3160.0
120.08121	4759.2
121.1014	6659.1
123.08054	1697.9
123.11725	1321.5
126.02216	31089.9
128.01788	22287.5
128.02637	1832.8
129.10233	2269.2
131.08551	2724.8
133.10168	6850.9
134.10487	1951.6
135.11684	2661.1
145.10173	2595.8
146.10559	1726.1
147.1167	6791.9
148.11974	2297.8
157.10201	2034.8
159.11679	9952.6
160.12029	2640.6
161.13315	9367.1
162.1358	6370.1
163.11154	2213.0
171.11678	2208.6
173.13257	5303.3
175.11261	1817.4
175.14868	2748.6
176.15184	2589.4
183.11589	1372.1
185.13206	5071.3
186.13562	2410.1
189.1263	1616.0
197.13327	1783.0
199.14807	5380.5
201.16489	2567.4
208.06479	2269.8
209.13408	1688.3
210.0605	2254.0
213.12869	2328.3
213.16437	5336.2
214.16658	2842.0
215.14427	1753.6
276.56238	1936.5
279.21341	2121.1
281.2261	13048.8
282.23019	1880.2
285.36877	1381.7
295.24228	1684.7
305.22665	5140.1
320.24509	2664.7
323.23676	13438.4
337.25342	1429.4
338.25372	8780.7
340.27179	1924.2
341.2478	1749.0
448.25204	7102.4
465.27213	15357.3
466.27417	7319.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SV
PEPMASS=466.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.9808; sirius atomic difference: -1C, -3H, 5N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SV
SCANS=2841
ADDUCT=[M+H]+
EXACTMASS=465.2527
FORMULA=N/A
SPLASH=splash10-00bj-2933200000-61a801052a1018a2ab7a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.93718	1020.8
60.00895	989.2
68.41776	1030.8
69.38174	1028.8
70.06554	7328.0
81.07003	6128.2
83.08573	1795.5
84.02828	1148.6
84.04472	1770.1
85.7785	1183.4
86.09654	16209.3
93.0701	4642.9
94.07273	1482.2
95.08586	5732.1
105.06996	5686.7
107.0856	6654.8
108.01176	1399.1
108.08923	1201.6
109.06488	1238.7
109.10134	1538.2
110.07142	2073.5
111.38581	1104.5
119.08566	5247.3
120.08089	6813.7
121.10126	6313.7
126.02224	20393.5
128.01796	20630.9
128.0266	2407.0
133.10152	5486.1
134.10492	1790.1
135.1078	1388.1
135.11714	2365.0
135.37811	1289.6
143.08533	1959.3
145.10143	5141.3
147.11711	6960.2
150.13596	1316.5
157.10109	2072.5
159.11731	10814.8
159.72403	1337.2
160.12086	2308.6
161.13283	6270.6
162.13644	7593.8
163.11143	1587.7
169.1004	2323.6
171.11703	8146.7
173.13278	2991.6
175.14873	2821.9
177.05499	2154.6
185.13313	8039.6
186.13657	1743.0
187.14766	5009.5
189.12836	1465.6
190.13144	1948.9
195.11519	1860.6
199.14854	10783.8
201.16365	1469.9
203.14125	1622.5
210.06056	2375.0
211.14955	2321.8
213.1283	7537.2
213.16385	8532.1
214.16769	5544.3
215.14343	1513.9
223.14888	2284.1
225.55798	1285.0
227.18065	1950.1
228.18355	1649.9
240.18369	1767.9
241.15851	2048.4
260.57166	1346.6
279.21051	6035.1
281.19318	2001.2
281.22604	19941.6
286.49783	1310.3
297.12695	2252.8
305.2261	9498.8
320.24622	6889.1
322.25568	2276.8
323.23715	32959.7
324.24036	2159.5
338.25565	10349.5
339.26108	2737.9
340.26663	1789.5
448.25293	19928.2
449.25595	1735.1
465.26996	17296.0
466.27124	9324.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SW
PEPMASS=466.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.9808) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SW
SCANS=2842
ADDUCT=[M+H]+
EXACTMASS=465.2527
FORMULA=N/A
SPLASH=splash10-004r-3921000000-89a0ae29c23ba1dfd2ab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.32017	964.2
52.68668	1020.9
52.71343	1108.1
55.05473	5459.3
55.70883	1077.5
60.04488	2251.1
63.91807	1161.9
67.0546	6070.8
69.07021	6541.9
70.06544	17656.6
72.08109	6728.4
79.05441	3078.0
81.07001	27196.7
82.07322	9549.2
83.08572	3090.3
84.04451	2000.2
84.08088	1475.9
85.0651	2730.7
86.06802	1350.5
86.09653	80838.9
87.09998	1608.2
89.52054	1374.3
93.06998	12581.6
94.07344	2842.7
95.08565	15813.9
96.08929	2242.9
105.07007	10637.7
106.07339	2549.5
107.08543	16173.1
108.08927	2048.4
109.10101	10778.0
110.07137	3071.5
110.10506	2855.5
111.08042	1807.7
119.08571	8426.8
120.0808	8358.3
120.08911	4612.2
121.10133	12977.7
122.10508	2522.7
123.08011	1355.8
123.11663	2403.7
126.022	81703.1
127.02589	3101.4
128.01784	37716.6
128.02667	5534.5
129.02191	1513.9
130.06508	2118.7
131.08589	2564.2
132.10199	21974.9
133.10107	14828.1
134.10489	5610.7
135.11696	14885.1
136.12045	8607.2
137.09558	1670.4
143.08566	2409.7
145.10155	8592.4
146.10484	6843.9
146.64847	1366.0
147.1169	19667.5
148.11993	10650.8
149.0968	1404.4
149.13261	15996.9
150.13606	6449.0
151.11292	1521.0
155.08516	1268.0
157.10133	5535.8
159.09189	26529.3
159.11414	23119.1
160.12036	11294.2
161.13301	26053.1
162.13596	16588.2
163.09908	1418.4
163.11134	4260.0
163.14865	5571.0
164.11624	1669.7
164.15198	2738.5
169.10172	1456.7
171.11641	3295.1
172.12051	1507.4
173.13214	6376.6
174.1357	3107.3
175.11227	5374.8
175.14882	16760.1
176.15231	10544.8
177.12704	11319.1
178.1308	3167.1
185.13293	10833.6
186.13597	5517.6
187.10861	2899.6
187.14835	2153.5
188.15195	3418.3
189.16423	5612.6
190.13107	2092.9
190.16841	2292.3
191.14354	1409.0
197.13237	3168.4
199.14876	8237.2
200.15155	6991.2
201.16426	17593.2
202.1669	15443.7
203.14391	1834.1
204.1488	1706.8
208.06403	17117.0
209.06638	9489.0
209.13197	1726.7
210.06029	6652.0
210.13661	2223.6
211.14832	3228.0
212.15169	2782.2
213.12752	5376.0
213.16365	7052.6
214.16736	2603.8
215.14047	7179.8
215.17967	12028.2
216.18268	10158.2
217.27591	1419.9
225.16379	1637.2
226.16719	3126.9
227.17787	2137.4
228.18291	2417.7
229.15883	2574.4
229.19415	2054.8
230.16228	3181.5
230.19966	1745.4
241.16011	1590.6
244.21509	1517.5
255.14967	1565.2
262.1105	1602.4
272.17609	2762.7
281.22644	7386.8
289.12988	2212.3
305.22714	3378.8
314.14667	1552.4
320.24567	2888.0
321.25485	5665.8
322.26056	9384.5
323.23538	12569.8
338.25592	8823.2
339.26529	9231.3
340.27173	20612.1
341.27625	5791.1
373.18707	2458.6
447.34586	1946.2
448.25278	3248.3
465.28326	41856.4
466.28473	19856.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SX
PEPMASS=466.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.9808) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SX
SCANS=2843
ADDUCT=[M+H]+
EXACTMASS=465.2527
FORMULA=N/A
SPLASH=splash10-009i-8932100000-8e3352a8f8e5261da25b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.56453	1011.7
53.32358	955.0
55.46737	1208.8
55.96876	1257.8
56.04997	1275.2
60.04488	2286.2
66.1391	976.8
69.07035	1235.5
70.06551	31411.3
70.44949	1680.3
70.68561	1238.4
72.08109	12466.5
80.05486	1522.6
81.07017	1788.4
84.04471	1948.4
84.08092	4941.9
86.09664	46041.0
87.04444	2098.1
89.05984	15204.5
95.08583	1378.4
101.07163	1701.9
102.05491	1728.6
105.06983	2036.4
109.1013	2303.4
110.07153	11075.3
116.07077	2345.4
118.97039	1269.5
120.08059	7225.8
121.10165	1899.6
126.02219	52193.7
129.10246	2688.4
130.08594	1689.3
133.08615	9595.5
133.10146	2099.4
135.11644	1959.7
136.07582	1423.7
147.04419	1772.4
147.11438	2604.0
155.08243	5661.2
159.11714	6415.4
161.1335	2316.1
171.11545	1575.9
173.13258	1716.3
175.14832	1898.4
177.11194	5115.1
185.132	2531.1
199.14804	1863.7
201.12399	13460.2
201.16501	1838.0
202.12708	1612.9
211.14764	2374.4
213.16434	1844.9
215.14232	5634.7
217.43086	1232.5
223.15074	1403.9
229.11862	1562.6
229.15874	1589.2
239.18016	2071.7
281.2251	9170.3
295.24161	2655.0
299.23657	2404.0
305.22708	8025.8
320.20172	1590.9
323.23737	16449.9
341.24966	5083.6
433.63892	1561.4
447.35104	1458.1
448.25311	6945.3
466.26187	15153.4
467.26389	2307.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SY
PEPMASS=466.261096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.9819; sirius atomic difference: 5C, -3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SY
SCANS=2844
ADDUCT=[M+H]+
EXACTMASS=465.253796139457
FORMULA=N/A
SPLASH=splash10-0101-2975400000-1dc588609646fd3c7ad0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.80841	1657.1
51.81049	2755.7
55.05504	1771.3
59.00915	1218.1
60.34226	1111.1
65.20667	1313.2
67.05461	1645.4
69.03433	2020.3
69.0704	2685.2
70.06571	1505.5
75.02688	1375.0
75.35404	1403.8
76.03977	55729.0
79.05492	1657.4
81.07008	12258.4
83.0859	3130.5
85.02879	1439.6
85.06532	1265.3
86.09689	2253.6
90.05531	17140.5
92.65884	2695.4
92.66362	2051.5
93.07024	6550.2
95.08566	13657.1
97.06503	2274.3
99.08074	3126.2
105.03385	1300.2
105.07013	8953.1
107.08541	14163.7
108.048	2859.5
109.06519	5662.8
109.10149	13728.1
110.07137	8843.5
111.08058	3115.9
117.06969	2740.2
119.08561	8712.1
121.10138	13997.0
123.08076	3083.8
123.11695	2355.7
124.04305	2023.4
125.09628	2917.5
126.02193	95867.2
131.08586	10570.9
133.10109	17056.8
135.08026	2540.5
135.1165	12449.1
136.06131	5154.6
137.09627	1415.2
138.05458	1295.6
139.11153	2481.7
143.08543	6433.8
145.10106	11587.2
147.11697	14497.0
149.09593	2973.5
149.13251	6989.4
151.11145	11184.4
155.08488	3447.8
156.07651	30523.8
157.10141	8120.8
159.11646	24953.8
161.13185	14509.7
163.11168	7354.9
163.14815	2128.0
165.12776	2718.9
169.10106	2818.9
171.11723	8809.6
173.13225	10102.4
175.14738	10288.4
177.12749	7965.6
183.11664	3090.7
185.13219	23102.1
187.14795	12922.9
189.1274	2295.3
189.1633	2622.7
191.14369	1439.6
194.05002	1842.5
195.11801	1711.4
197.13188	9685.7
199.14809	31529.1
201.12657	2608.0
201.16379	8423.8
203.14334	2956.4
205.15804	2046.5
208.06537	1790.8
209.13161	6043.6
211.14769	9815.7
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215.14383	11075.7
215.1787	14471.6
217.15881	7043.1
219.17403	1896.4
223.14876	2445.5
225.16261	4815.2
227.1423	7339.8
227.17856	9738.3
229.15924	9985.8
231.17429	6561.8
234.08084	2676.3
237.16318	2210.1
239.14302	1387.1
239.17926	2534.9
241.04358	3421.1
241.15843	7613.9
241.19489	3342.7
243.1734	2820.2
243.35809	1637.2
248.09532	10656.6
249.16364	7754.8
251.17784	2543.3
253.15872	2410.9
253.19409	5468.6
254.20142	2499.8
255.17456	1426.4
255.20984	2706.5
257.19037	2376.0
263.17914	8703.7
265.19635	3231.0
267.17374	8033.7
269.19125	5370.1
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271.20572	2494.2
274.11029	2290.3
279.21002	23650.2
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281.22568	93321.6
282.22876	1964.4
288.12793	1967.6
293.20969	16858.9
295.21036	2556.5
295.24167	12778.9
297.22092	2704.4
299.20483	2891.4
299.23489	14983.9
300.12708	2481.6
305.22589	47059.7
323.23633	201059.5
324.23917	2970.8
337.25159	7131.4
340.15747	1675.1
341.24661	16459.6
353.24564	1725.1
355.26291	11949.5
357.24295	11382.7
367.22937	2265.3
368.18744	1759.6
374.26913	8885.4
375.26096	1566.8
385.23703	2239.1
392.27933	8280.8
393.93314	1705.4
402.27414	17302.0
404.29022	3005.7
412.28809	1476.0
420.28476	18262.0
430.24109	4719.2
430.29651	8321.7
448.27997	79013.5
449.26938	1541.4
465.30762	1720.9
466.29102	102914.0
467.21469	2411.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003SZ
PEPMASS=466.261125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.9819; sirius atomic difference: 5C, -3H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003SZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003SZ
SCANS=2845
ADDUCT=[M+H]+
EXACTMASS=465.253825409582
FORMULA=N/A
SPLASH=splash10-01ti-2955200000-64e02bb033dd7c19e1f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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60.06153	1241.3
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111.08034	12792.7
115.44108	1479.2
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134.67204	1291.3
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143.08498	1439.5
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147.11658	25129.8
149.09633	2027.1
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155.0854	2499.5
156.06544	5429.9
157.10139	6285.0
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161.09567	3014.6
161.13205	40552.9
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171.11632	9537.7
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183.1163	2650.1
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187.11113	1606.0
187.14822	13651.2
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199.11208	2015.2
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201.12695	2889.5
201.16325	20526.7
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238.14294	5645.6
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250.14227	3132.5
251.1787	2173.3
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255.17314	5205.2
255.21149	10217.3
257.22488	1882.3
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262.07443	6472.4
263.17966	2319.8
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264.15915	3272.4
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269.18884	3161.3
271.20468	2085.3
279.21085	3138.1
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283.24173	5666.8
286.11029	3339.9
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298.1098	1934.0
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325.25211	5337.6
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355.2623	53279.9
400.28357	7690.5
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430.29446	44459.1
448.25037	29240.3
466.19751	5855.0
466.25928	6356.3
467.21085	3213.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003T0
PEPMASS=466.261214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.982) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003T0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003T0
SCANS=2846
ADDUCT=[M+H]+
EXACTMASS=465.253914203573
FORMULA=N/A
SPLASH=splash10-00e9-2986200000-e5354c021185c1e1cc60
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.27003	1200.9
57.07042	1229.2
59.91368	1204.8
60.08155	3432.1
62.49787	1270.6
67.05474	2588.4
69.0705	1867.4
69.36451	1198.9
71.08604	1488.3
72.08125	6101.9
74.09663	1427.1
74.43752	1403.6
75.0267	7543.7
76.03979	16047.5
76.31976	1317.3
79.92095	1398.2
81.07037	11179.1
83.08605	3034.9
83.93766	1265.8
85.02876	17851.7
85.06528	2909.1
86.09687	15302.5
87.10001	1811.8
90.0375	2240.7
91.0547	1750.0
92.05315	2866.6
92.65806	1947.6
92.66283	2074.1
93.07013	7233.0
95.08582	13979.3
96.08123	1388.6
97.06503	3042.8
97.10163	1897.7
99.0812	1480.2
105.07008	8260.3
107.08558	10888.1
108.04794	29865.6
109.06514	6973.8
109.10134	10117.2
111.08043	2499.3
111.11741	1536.9
119.0856	11426.6
121.10133	10872.1
123.04394	6701.4
123.08028	5295.1
123.11677	3054.1
125.09634	1996.5
126.022	46625.4
128.01773	5111.2
131.08545	8353.7
133.1011	15421.1
135.08078	2019.4
135.11693	11803.5
137.09569	2075.7
143.08517	8833.8
145.10112	14714.0
147.11685	11429.8
149.09711	1447.3
149.13231	3334.4
151.07553	1722.5
151.11159	2295.8
153.09128	1557.2
157.10091	8860.7
158.08147	9528.3
159.11655	27183.7
160.11945	1507.7
161.0959	2559.6
161.13289	14017.4
162.13612	1875.6
163.07495	7777.7
163.11166	2507.9
163.14879	1842.3
169.10149	5643.1
171.11613	9894.9
173.13269	11449.9
175.11171	5315.7
175.14777	7680.1
177.08897	1290.5
177.1279	5456.5
181.13396	6148.7
183.1169	4773.9
184.07309	2058.4
185.13264	15034.3
187.11227	2807.4
187.14816	11912.1
189.12759	3233.4
189.16319	2641.8
191.14273	2247.7
195.11589	5536.4
197.1324	9779.3
199.14777	18842.0
201.1636	11224.8
203.14311	7744.9
203.17784	1375.5
209.13155	15123.5
211.14722	10719.8
213.12755	11597.2
213.16345	29694.4
214.12851	1416.2
214.16597	1588.6
215.14433	10603.7
215.17896	17909.8
217.15822	5506.8
219.17427	1559.8
221.13184	2163.9
223.14784	7550.2
225.16161	27285.7
227.14319	16379.0
227.17789	15933.3
229.15794	11654.0
231.17348	6761.4
234.07909	3362.7
237.16301	2213.8
239.17912	5526.4
241.15796	14738.0
241.19545	5892.2
243.17345	7813.2
248.09445	5357.9
249.16309	5845.0
251.17941	2895.8
253.15779	1877.6
253.19499	9412.9
254.2011	5928.2
255.17245	6106.3
255.20927	2379.6
263.18033	5636.6
265.19382	2078.0
267.17285	3219.5
269.18933	5542.4
277.19312	1898.9
279.17633	1841.0
279.21066	20696.7
281.19067	10522.8
281.22552	63141.0
293.22498	1999.6
295.20758	2208.5
295.24231	9859.6
297.21991	10013.7
299.23499	7617.7
303.21204	2387.5
305.22824	28763.7
319.24127	16018.9
321.22	9011.9
322.22446	5639.1
323.23627	141793.4
324.23932	2651.6
330.1539	2213.3
337.2518	29786.5
339.23203	14414.4
340.2348	2866.7
341.24374	11240.7
342.23059	2563.0
353.24701	1811.5
355.2605	3295.0
366.27875	16834.1
371.25699	5197.6
384.28925	30190.4
395.29147	2110.8
402.29999	15574.1
412.28378	28609.3
413.30692	1815.5
430.28467	12875.3
448.24265	28288.5
456.6933	1594.7
466.25894	8871.7
466.32855	46254.3
467.09814	2284.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003T1
PEPMASS=466.261628
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.9824; buddy atomic difference: 2C, 1H, 1N, 1S); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465631, "2-((3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003T1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003T1
SCANS=2847
ADDUCT=[M+H]+
EXACTMASS=465.254327770962
FORMULA=N/A
SPLASH=splash10-05ea-0963100000-67daa281552653f6d2b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.72836	1225.2
56.48379	1231.8
63.04083	1252.0
67.05473	1970.9
67.6888	1325.3
69.03423	1704.3
69.07069	1731.9
70.06563	5310.8
71.82634	1264.1
74.09688	3144.9
79.05521	2199.3
81.07024	23746.3
83.08627	2635.1
86.09698	7964.7
91.05492	2101.2
92.66133	6014.8
93.07043	8340.6
95.0858	16927.4
97.0649	2401.7
97.10119	1950.3
99.08112	2435.6
105.06949	19659.3
105.12995	1297.2
107.08588	21977.0
109.10107	14576.0
111.08088	3455.3
116.07068	2003.7
117.06976	2477.5
119.08616	17208.4
120.08069	1412.1
121.10177	27987.0
123.08099	6561.2
123.11726	6392.3
125.09587	1541.1
126.0219	167595.8
128.02588	1546.4
130.08649	1630.6
131.08571	15368.0
133.10132	30701.5
135.1162	17661.4
137.1331	1690.3
139.11134	3002.3
143.08482	7674.0
145.10051	29388.8
147.11588	38236.8
149.0952	11603.9
149.13161	7460.9
151.11151	2186.6
155.08517	6209.8
157.10094	16609.0
159.1167	64217.5
161.09576	13676.2
161.13251	67633.0
163.10001	1450.7
163.11143	12642.4
163.14743	3293.7
165.12788	2597.3
169.1003	2226.2
171.1163	18530.2
173.11847	2802.2
173.13138	36105.5
174.82025	1618.7
175.11229	21513.7
175.14728	26673.0
177.12714	8644.6
181.10086	2204.6
183.11688	11759.8
185.13339	47485.7
187.14705	13738.4
189.12686	3467.8
189.16388	6541.1
191.14339	1751.5
195.11671	6968.5
197.13297	14590.6
199.14836	93587.8
199.16714	2747.2
200.15178	1801.7
201.05449	1952.1
201.12752	7944.7
201.16251	15887.5
203.14171	6013.2
209.13141	9998.0
211.14677	11384.3
213.12859	24098.7
213.16316	34292.5
215.14362	12929.3
215.17912	8214.2
217.15924	25667.6
223.14752	9751.0
225.16519	8974.5
227.14241	9386.9
227.17813	8672.7
229.159	7254.2
231.17252	9246.0
234.07639	1699.3
235.14655	2874.7
237.16344	5378.8
239.17833	8289.8
241.15862	8659.9
241.19414	5530.9
243.17442	8393.7
248.09619	12462.9
249.16235	11341.3
251.17819	5796.6
253.16063	2216.5
253.19502	7960.1
254.20294	3182.4
255.17436	2972.4
255.20917	2958.2
257.18875	5056.8
262.11288	5922.8
263.17886	10628.3
265.19431	9886.3
267.1011	2143.9
267.17151	7708.6
269.18744	2206.5
274.10837	20011.8
277.19464	2032.1
279.20999	53551.3
281.1897	9298.4
281.22525	172311.3
282.23007	5624.1
286.11044	17389.1
288.12579	15048.7
295.20712	3152.9
295.23956	20395.1
297.22333	6386.9
299.23593	35191.3
300.12619	32360.6
302.1434	2502.4
305.22501	69522.6
314.13974	2212.2
323.23566	213883.3
324.24112	3262.1
340.15918	6504.7
341.24487	40783.7
344.18707	2381.6
368.18649	6957.6
371.27454	2640.2
382.20288	2509.8
388.28391	8373.8
389.28723	5711.7
407.29916	2680.2
430.2406	3104.9
448.24811	98264.1
449.25729	2383.3
466.258	19258.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003T2
PEPMASS=466.26137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.9822; sirius atomic difference: 5C, -3H, 1N); spectral match to CCMSLIB00005465631, "2-((3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003T2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003T2
SCANS=2848
ADDUCT=[M+H]+
EXACTMASS=465.254069691507
FORMULA=N/A
SPLASH=splash10-00di-1559200000-027a3a011a3942833d28
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.9215	1056.0
60.80102	1102.6
67.05486	1442.9
70.06563	1369.7
74.09683	1340.6
74.73912	1105.5
81.07034	5897.6
86.09664	1576.8
90.05525	5430.6
93.07024	1801.2
95.08602	9167.8
97.06476	1714.5
99.08056	2731.3
105.07037	3136.8
106.04974	2583.3
107.08562	9659.5
109.10169	5430.7
112.22588	1355.1
119.08565	7357.0
121.10139	5483.2
123.08019	2013.9
123.11695	1801.9
125.48405	1341.2
126.02199	37349.9
130.83293	1443.6
131.08502	3030.1
133.101	6340.6
135.1167	5236.7
137.04565	2329.5
137.0963	1532.4
145.10144	2162.0
147.11688	6166.2
149.1322	2078.3
155.75879	1379.5
157.10121	2136.8
159.11642	9501.2
161.13254	7924.9
163.14684	1735.2
171.11688	2931.1
173.13277	5566.8
175.14772	1788.2
177.12674	1556.9
185.13263	6489.7
187.14798	2080.8
194.04837	1694.2
197.13319	1844.6
199.14789	8748.5
201.12769	1785.4
201.16324	1935.7
203.14214	2303.4
211.14807	2747.1
213.12733	7168.9
213.16364	10433.6
215.14301	7010.3
217.15903	1928.2
227.14313	2435.8
227.17873	1798.6
229.15782	7208.4
231.17337	1512.2
241.15831	6255.3
248.09659	1620.4
253.15854	2380.4
253.19473	2934.3
254.20189	11058.4
255.21069	3154.7
263.17932	2922.2
265.19516	2661.7
267.17352	2389.2
271.20718	1715.4
279.20999	8199.9
281.1908	10627.5
281.22601	49288.2
295.24133	8107.2
297.22079	2038.1
299.23651	3181.9
305.22589	37840.2
323.23642	199178.8
324.23972	5508.9
341.24667	6452.4
348.14835	1576.6
353.24707	1615.8
371.26266	2187.7
395.29221	1404.6
430.24121	7981.9
430.29684	2130.0
447.28232	2796.3
448.24695	48276.6
449.259	1762.6
465.28732	1735.2
465.37811	3171.9
466.19543	1985.1
466.29599	6127.8
467.21518	4871.2
467.27319	2626.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003T3
PEPMASS=466.262032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.9828; sirius atomic difference: -2H, 1Cl, 5N, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003T3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003T3
SCANS=2849
ADDUCT=[M+H]+
EXACTMASS=465.254731717224
FORMULA=N/A
SPLASH=splash10-01t9-0957200000-a7fa412124a1a11ea6e7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.0815	2802.3
91.05498	3134.4
93.07052	6098.3
95.08658	6707.5
105.07069	6151.3
107.08624	5658.8
108.01221	3535.0
109.1018	8118.0
119.08597	5907.8
121.10213	10327.8
126.02229	80739.6
131.08604	6917.6
133.10184	7771.8
135.11765	2940.0
145.10182	7783.7
147.11768	6585.3
149.13298	3489.2
149.94958	2522.0
152.07161	3345.6
157.10175	6765.7
159.11674	16466.7
161.09647	2774.3
161.13301	16467.5
169.1028	2591.3
171.11777	3837.6
173.13358	6096.9
175.14926	5877.5
177.12708	2794.0
183.11723	3040.8
185.133	6232.7
187.14835	4354.8
197.13374	4420.2
199.14928	9963.4
200.05948	3341.8
203.56163	2840.3
209.13307	3521.4
211.14827	5455.8
213.12936	3762.4
213.16446	6269.9
215.14439	5580.2
225.16281	4015.5
227.14363	2913.9
229.15851	3686.4
236.05972	12565.6
238.07616	3800.8
241.19617	3226.2
254.06996	27280.7
263.17972	5464.8
269.22729	3232.6
272.08063	3087.8
274.11224	3920.3
279.21124	6131.5
279.88232	3016.7
281.22641	27537.6
295.2431	10789.2
297.12503	7335.0
299.2384	7905.7
305.22632	15949.6
323.23682	43158.8
341.24615	13260.0
343.13327	27995.8
353.24966	3985.8
361.14377	78226.5
379.15408	16569.2
436.2514	4478.5
443.11734	4438.2
448.2532	22413.2
466.20029	5244.0
466.25882	33335.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003T4
PEPMASS=466.261907
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.9827; buddy atomic difference: 2C, 1H, 1N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003T4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003T4
SCANS=2850
ADDUCT=[M+H]+
EXACTMASS=465.254606691377
FORMULA=N/A
SPLASH=splash10-02di-3911200000-3d089b043b39cee70929
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05355	2571.0
55.05399	7971.2
55.05443	15074.3
55.05487	21314.0
55.05531	18181.8
55.05575	10887.7
55.05619	3385.2
55.05663	966.6
55.87099	3306.9
55.87144	4861.4
55.87189	5419.1
55.87234	4688.0
55.87279	3015.2
57.03284	1775.9
57.03331	4535.2
57.03377	6825.1
57.03423	6771.5
57.03469	4403.2
57.0694	2218.4
57.06986	6137.7
57.07033	9695.2
57.07079	10057.8
57.07125	6891.4
57.07172	2835.7
57.50288	2995.8
57.50335	5104.6
57.50382	5904.8
57.50429	4811.4
57.50475	2562.5
60.08035	3677.3
60.08085	7341.7
60.08135	9611.8
60.08185	8681.5
60.08235	5230.4
60.08285	1763.3
61.19944	3324.4
61.19996	4996.2
61.20047	5543.0
61.20099	4537.5
61.2015	2510.4
67.05244	1456.6
67.05303	6137.8
67.05363	20510.7
67.05421	36258.0
67.0548	48619.9
67.0554	39308.1
67.05598	23161.5
67.05657	8483.6
67.05716	2124.0
69.03224	1415.6
69.03286	4056.8
69.03348	7719.0
69.03409	14505.2
69.03471	9279.0
69.03532	5890.3
69.03594	2328.4
69.0686	2700.9
69.06921	11306.5
69.06983	20428.7
69.07045	27031.5
69.07106	20756.8
69.07168	11483.6
69.0723	2949.6
70.06426	1388.1
70.06489	4809.8
70.06552	8298.1
70.06615	9399.4
70.06678	7454.1
70.06741	4084.8
72.08051	4568.0
72.08117	7174.4
72.08183	7633.5
72.08249	5716.4
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95.04617	2014.4
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341.21979	650.0
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420.31979	11904.7
420.32904	12339.2
420.33832	9257.4
420.34756	4957.6
420.35681	1862.5
436.23007	2887.9
436.23987	6251.4
436.24963	8416.1
436.25943	7665.7
436.26923	4570.7
448.20877	1018.0
448.21896	12858.2
448.22916	39002.6
448.23935	66517.2
448.24954	84140.2
448.25974	65996.8
448.26993	40094.4
448.28009	16884.4
448.29028	7049.1
448.30048	2492.5
466.18054	7382.2
466.19135	14335.1
466.20215	14526.7
466.21295	2479.3
466.23459	8830.4
466.24539	32344.4
466.2562	54056.3
466.267	57411.7
466.27783	48739.7
466.28864	51252.6
466.29944	93119.6
466.31027	160833.6
466.32108	224031.6
466.33188	200553.8
466.34271	121759.7
466.35352	46567.8
466.36435	521.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003T5
PEPMASS=466.26181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.9826; sirius atomic difference: -2H, 1Cl, 5N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003T5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003T5
SCANS=2851
ADDUCT=[M+H]+
EXACTMASS=465.254510302734
FORMULA=N/A
SPLASH=splash10-00fr-9813000000-7ef122cf7fc2859fa79d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.67863	1099.4
53.69387	972.0
56.05018	1050.2
65.00276	1094.7
66.31824	1198.5
70.0654	12498.3
72.08119	2855.2
75.9736	1180.6
76.00491	1083.6
84.04472	1850.8
86.09641	10537.2
96.40985	1167.0
101.07016	1471.7
104.05251	1600.8
107.73144	1346.7
109.10154	1437.3
110.07104	2073.3
115.29829	1222.4
120.08047	2247.3
123.49547	1367.9
126.02181	16454.6
126.88661	1146.5
136.07587	1138.8
145.10135	1431.4
177.89113	1209.4
199.14676	1333.9
205.06665	1333.0
263.18704	1385.6
281.22714	3086.1
305.15619	1329.7
305.22812	1766.7
323.23749	6698.6
328.60818	1341.4
341.24893	1700.6
448.24863	1757.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003T6
PEPMASS=466.264893
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.9857) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003T6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003T6
SCANS=2852
ADDUCT=[M+H]+
EXACTMASS=465.257592578125
FORMULA=N/A
SPLASH=splash10-004i-1933100000-378ec6cc66ed5de484a3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.08178	3430.6
86.097	17695.4
95.08669	3325.0
107.08618	2932.8
109.10136	3967.3
110.07208	10210.7
116.07112	3573.6
119.08608	4101.7
120.0812	4115.0
126.02228	44924.4
131.08554	2321.6
135.11801	4877.0
141.10275	6062.4
145.10164	4912.9
147.11693	3601.4
157.10226	2934.8
159.11737	7429.9
160.12599	2639.9
161.13309	5407.9
168.69846	2641.2
173.13179	2758.9
179.15739	2457.1
199.14983	4473.1
199.18159	4602.0
211.1479	3535.2
213.12726	3403.7
213.16188	2575.9
215.14395	3474.6
262.92468	4428.8
268.28152	2985.0
281.19669	3726.8
281.22757	11741.6
295.24237	4355.6
299.23685	3641.8
305.22708	9819.1
323.23602	20361.8
332.18335	2855.7
341.24921	7283.1
350.7464	2591.5
353.31253	2684.2
448.25308	11698.8
466.26562	14674.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003T7
PEPMASS=466.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 70.9908; buddy atomic difference: 4C, -3H, 3N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003T7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003T7
SCANS=2853
ADDUCT=[M+H]+
EXACTMASS=465.2627
FORMULA=N/A
SPLASH=splash10-000i-9701100000-8b20821a8506277943fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
60.04488	1321.3
70.06547	7879.5
72.08112	5597.4
75.69045	1116.4
84.08109	2041.0
86.0966	37437.2
87.10004	1744.8
102.9575	1381.0
110.02716	1882.9
120.08096	2780.7
126.02246	5719.5
128.01767	8488.6
128.02606	1351.9
129.10222	2183.9
132.10217	6451.4
133.10207	1369.8
144.91943	1276.7
145.10143	1258.1
156.57205	1144.5
159.09216	9284.9
159.11465	2424.8
199.14854	2223.7
204.9597	1305.5
273.18234	1474.0
281.22672	2541.1
300.37354	1365.1
305.22784	1257.9
323.237	2851.4
338.25601	2535.5
430.27411	1389.0
433.35291	1446.5
448.25555	1684.9
449.25958	1359.3
465.19122	3046.4
465.2728	1481.4
466.27869	2024.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003T8
PEPMASS=466.289986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 71.0108; sirius atomic difference: 1C, 1H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003T8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003T8
SCANS=2854
ADDUCT=[M+H]+
EXACTMASS=465.282685919747
FORMULA=N/A
SPLASH=splash10-01b9-1512900000-62a9eabaa9ecef2e16f4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.52878	1017.3
51.80798	3441.6
51.81068	9193.1
60.04502	1608.8
60.12376	1134.3
67.05501	1528.4
68.72591	1426.6
69.03413	1353.5
69.07046	1559.9
73.02905	1355.2
76.03986	1698.3
79.05469	1820.1
81.03397	1368.4
81.0703	7579.5
83.04953	1856.3
83.08595	2978.8
84.08118	1735.2
86.09701	1490.2
89.05996	5713.3
90.05506	1598.6
92.66248	2063.9
93.07034	2829.2
95.04938	2210.9
95.06065	1856.4
95.08588	6037.8
97.06495	1398.1
97.10149	2745.7
99.08099	2616.5
101.06003	1878.5
105.07017	1753.1
107.08543	9080.9
108.04791	5595.6
109.10155	5456.6
110.07144	22045.0
112.08719	6045.6
119.08579	2914.5
120.08055	1387.7
121.10129	3285.4
123.08035	1665.5
126.02185	51292.4
133.08604	2125.2
133.10129	5034.7
135.11674	5424.0
137.05962	1696.2
137.09714	1803.8
139.11177	3253.9
143.08527	1364.5
145.1013	5062.9
147.11635	7763.4
149.09517	1360.0
149.13211	2600.6
156.07652	33898.6
157.10138	4772.3
159.11664	10457.6
161.13272	5666.2
163.11163	3048.9
163.14789	1773.2
166.06389	1390.0
173.13275	5420.2
175.11105	3142.7
175.14854	2980.8
177.12747	1721.9
185.13179	7147.2
187.14842	1560.5
193.12137	1501.4
195.11653	1558.2
197.13356	2022.8
199.14769	11624.5
201.12698	1460.3
201.16246	1717.6
211.14812	6248.5
213.12796	2961.7
213.16393	6730.9
215.14296	2947.4
215.27507	1325.9
217.15855	2274.1
225.16441	2153.2
229.15799	2882.9
236.83841	1282.6
247.35609	1391.3
253.19406	1748.8
279.21115	6354.3
281.22638	25372.5
283.24258	3000.9
295.24283	2692.9
297.22202	2051.4
299.23703	7417.0
305.22504	14445.8
323.06348	1606.6
323.2366	38999.6
323.27325	1924.3
325.25253	6691.2
335.23474	2874.4
341.24658	7521.3
342.15805	1663.3
343.16486	1645.6
353.24683	17645.0
371.25891	13393.2
389.26865	2897.9
402.30148	1465.9
420.285	88318.5
421.28238	2178.1
422.2984	12297.5
448.24536	17535.8
457.60931	1698.1
466.20294	20003.3
466.29111	236654.1
467.21469	17416.2
467.29196	12031.6
474.55423	1624.6
494.87985	1487.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003T9
PEPMASS=466.290278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 71.0111; sirius atomic difference: 1C, 1H, 3N, 1O); potential ISF/adduct/isotope; spectral match to CCMSLIB00010011049, His-C22:6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003T9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003T9
SCANS=2855
ADDUCT=[M+H]+
EXACTMASS=465.282978476898
FORMULA=N/A
SPLASH=splash10-0a4i-0900100000-fb549b6aea7b1af735d6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.80817	2429.1
51.81064	7184.6
56.16787	1105.1
61.0653	1119.0
67.05474	2293.9
68.87729	1208.1
69.07026	13541.8
70.06564	4717.9
72.08128	10281.4
74.09689	2718.5
79.05454	2194.9
81.07019	7222.3
82.05309	1208.4
83.06043	1766.7
83.08556	2310.6
86.09623	2899.3
92.65965	5177.8
93.07043	5279.5
95.06037	8658.7
95.08587	2538.0
97.1012	7258.6
105.06967	2431.4
107.08595	5837.2
109.10136	2666.9
110.07092	228237.3
110.07733	4198.5
112.0386	2432.9
112.08698	7992.1
112.09373	1371.2
116.07069	1436.2
119.08605	5181.1
121.10178	6341.6
125.09575	13011.1
126.02198	44521.0
131.08568	1712.5
133.10139	5878.9
135.08055	1925.6
135.11629	2604.7
139.04913	2429.7
145.10088	2812.7
147.11581	6474.5
149.09537	1754.2
149.13336	1752.2
150.30788	1536.3
156.07726	668620.6
156.10318	2262.0
157.08072	2854.2
159.11679	9715.3
159.19681	1465.8
160.09595	1616.0
161.09578	2068.3
161.13263	8995.7
163.11188	1659.9
171.11609	2508.4
173.13145	7151.9
175.11221	2108.5
175.14738	5025.2
177.12938	2226.4
181.05003	2575.0
185.13345	7510.2
187.14697	1921.8
189.11209	8278.2
194.16641	2079.2
197.13292	2257.8
199.14851	7760.1
211.1474	2456.3
213.1283	2688.0
213.16371	3043.9
215.14323	2561.4
221.98528	1457.9
227.14244	5093.7
227.17816	1499.1
229.15903	1914.2
231.20921	1538.2
249.16301	1963.3
274.10861	5230.3
276.17328	1494.7
279.21024	7011.4
281.19421	2671.9
281.2247	21026.6
286.10989	1718.8
295.24081	6766.1
295.76596	1870.3
299.23376	9990.4
300.12634	2366.8
304.20108	2673.5
305.22519	13723.6
323.23502	36253.2
341.24847	13178.9
350.2121	5915.7
402.27878	1915.1
408.10812	12472.8
420.28564	8168.5
448.25659	9413.8
450.15207	15734.0
462.40845	1467.4
466.1944	2281.8
466.28989	159213.6
467.15051	6500.9
467.29419	2746.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TA
PEPMASS=466.315773
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 71.0366; sirius atomic difference: 3C, 5H, 1N, 1O; buddy atomic difference: 3C, 5H, 1N, 1O); spectral match to CCMSLIB00012282091, Glycocholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TA
SCANS=2856
ADDUCT=[M+H]+
EXACTMASS=465.308472959821
FORMULA=N/A
SPLASH=splash10-05r0-4911100000-e6687cef9f6806dc0bd3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03952	5783.8
55.01861	7833.4
55.0551	23844.0
57.07066	6880.8
67.055	44865.3
68.05819	5986.9
69.03445	4081.2
69.07079	17459.1
69.90771	27844.3
70.06592	7368.0
76.03993	66040.0
76.46046	4463.2
79.05486	23004.8
80.05824	6611.4
81.07045	80249.7
81.07513	5225.8
82.07399	10848.2
83.04983	9884.5
83.08617	8771.4
84.08176	5229.8
85.02914	13314.4
85.0654	22016.7
86.0972	5077.7
87.0448	4700.8
90.16935	4174.1
91.05477	35162.1
92.05811	6275.5
93.0705	58381.0
94.07368	7118.0
95.06069	6023.1
95.08589	61306.6
96.08947	10754.2
97.06522	6493.9
97.102	5454.7
105.07038	65862.5
106.07376	14172.2
107.08598	65414.1
108.08923	7322.9
109.09492	8408.3
109.10143	33749.0
110.07172	31072.6
110.10491	4831.4
117.07024	15003.3
119.08587	49063.5
120.08957	10694.8
121.10133	40079.2
122.10488	9153.1
123.08018	15105.4
123.11703	11969.8
125.09667	6621.6
126.02217	75317.5
126.03035	6480.2
126.05529	5350.7
127.02562	5700.7
128.01802	62860.1
128.02632	7778.5
129.07033	10863.5
130.02278	5070.8
131.08592	33062.8
132.08868	5795.0
133.1013	42065.9
134.10483	7659.0
135.1167	25211.9
136.11978	6958.6
141.06964	6646.2
143.08598	27436.7
144.13837	4588.7
145.10141	48089.9
146.10489	12852.1
147.1172	43349.9
148.12108	6173.9
149.09645	9175.5
149.13268	17371.8
155.08501	9068.4
156.07816	5475.8
157.10175	30683.4
158.08197	10560.6
158.10526	7689.3
159.11705	56878.5
160.12048	9846.2
161.09489	5904.4
161.13277	42542.2
163.11215	12316.7
163.14938	6441.3
165.12823	5262.3
169.10114	14787.3
170.10594	7124.5
171.11714	16622.0
172.12134	6408.0
173.13258	24227.0
174.1371	4559.2
175.11205	11244.4
175.14857	17146.4
177.12756	14469.5
183.11729	9698.9
184.07407	5887.0
185.09741	6040.0
185.13264	19738.0
186.13739	4987.9
187.14816	10267.0
189.12755	6864.4
189.16537	8485.3
195.11821	7402.3
197.13235	11225.1
199.14842	22721.6
200.15143	8170.3
201.16441	27438.8
208.06485	6127.8
209.13362	14431.0
210.06088	10619.1
210.13634	5023.5
211.14833	10730.7
213.16307	14500.6
215.17958	16056.2
223.14894	9987.3
225.16458	7253.5
227.14426	6154.0
227.17949	6516.6
229.1573	7255.2
229.19516	5492.8
237.16364	8880.1
239.17986	9463.3
241.19505	5906.8
251.17726	5045.5
252.18524	5632.8
263.17905	6584.6
281.22601	8431.5
305.22623	6350.6
319.24362	23938.6
321.25403	15546.8
323.23657	12087.8
337.25229	52554.5
339.26355	30498.6
341.27768	10114.4
355.26279	22481.4
412.28635	44511.9
430.29532	51666.8
448.25226	7566.2
448.30966	6286.3
466.28403	141081.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TB
PEPMASS=466.315209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 71.036; buddy atomic difference: 3C, 5H, 1N, 1O); spectral match to CCMSLIB00003139073, Spectral Match to Glycocholic acid from NIST14 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TB
SCANS=2857
ADDUCT=[M+H]+
EXACTMASS=465.307909437385
FORMULA=N/A
SPLASH=splash10-01z0-2956300000-194bdb8797c628813271
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.2377	1477.7
56.12997	1475.5
67.05475	2291.2
69.07071	2264.4
70.06564	2087.7
75.02685	9282.5
76.03986	61295.2
81.0702	9029.0
83.08629	2940.9
85.06532	4458.3
90.05544	3094.5
91.05494	2613.6
92.05358	4211.5
92.65797	4230.6
92.66389	8868.2
93.07045	4213.3
95.0863	13204.0
95.96246	1767.5
99.0802	2587.6
102.07992	1538.5
105.06968	2917.3
107.08596	11936.0
108.04782	17146.9
109.06464	1726.0
109.10124	16066.4
117.06978	2277.7
119.08483	7098.3
121.06514	1726.7
121.10176	12983.3
121.61658	1728.1
123.08102	2304.7
123.11729	4195.3
125.09589	7592.3
126.02201	48706.1
131.08569	3103.7
133.10141	10604.1
135.1163	9687.3
137.04636	7301.4
137.09506	2738.0
145.10054	13116.0
147.11591	16600.4
149.13164	3759.4
151.11156	3966.6
151.30553	1793.7
156.06429	7391.8
157.10127	9593.7
158.08051	28268.3
159.11644	29172.6
161.09579	3257.2
161.13242	31995.6
163.11189	9258.0
165.12791	2987.3
171.1161	3773.0
173.13176	17700.6
175.11223	3814.9
175.14664	13785.4
176.14973	2028.4
177.12717	8492.2
183.11703	2614.6
185.13402	17021.9
187.11057	2001.5
187.14941	6484.2
189.12691	10992.5
189.16391	3041.7
191.14093	3599.0
195.11676	3487.7
197.13293	8644.7
199.14771	19205.4
201.12755	2511.2
201.16273	7450.7
203.14175	3193.5
209.13089	9988.7
211.14742	11642.3
213.12537	6826.1
213.16312	19986.7
215.14325	7499.6
215.17917	3580.8
217.15955	3022.7
223.14731	7071.1
225.16203	8434.9
226.14255	3071.7
227.14337	15029.1
227.17818	8820.0
229.15904	8521.6
229.19524	2070.1
231.17256	2198.7
237.1635	4039.5
238.14334	3579.6
239.17839	7556.7
241.15868	8439.1
241.1942	2529.3
250.1432	4097.1
253.15686	2633.4
253.19507	2943.8
255.17442	3053.8
257.18881	3033.0
263.17871	6576.7
264.16135	4218.0
265.19458	2903.7
267.17157	4233.9
269.19168	3196.8
271.2009	1840.8
277.1947	2359.2
279.21027	8597.9
281.18976	6966.6
281.22552	35509.5
295.20718	2570.5
295.24084	11493.6
299.23486	13903.2
305.22531	14918.8
309.25491	9610.6
313.25455	2259.3
319.23865	47425.1
321.22247	2947.5
323.23547	64295.9
325.25134	4000.4
337.2507	121734.1
341.24475	7872.5
355.26398	34065.8
366.27771	9328.3
384.28784	6910.1
400.2814	11154.6
412.28772	76766.4
413.2894	2580.3
430.29333	43978.8
448.25555	16604.6
448.30145	15834.1
466.24216	7631.8
466.32812	3254.7
466.38544	2329.8
467.21759	2312.7
467.27505	2413.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TC
PEPMASS=466.3166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 71.0374) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TC
SCANS=2858
ADDUCT=[M+H]+
EXACTMASS=465.3093
FORMULA=N/A
SPLASH=splash10-0pdi-8931000000-517a043a8db53f3d8a85
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus Orbitrap
IONIZATION=ESI
CHROMATOGRAPHY=LC
59.06055	6394.9
67.05408	256.4
70.99558	156.4
74.09647	1682.9
81.06966	1143.5
83.0853	643.4
88.07555	250.2
95.0853	654.7
99.04403	333.8
100.11198	3753.8
107.08568	652.8
121.1012	616.7
126.02185	3206.6
128.07016	245.2
135.11667	816.9
147.11674	634.9
149.13235	232.9
161.13237	983.1
175.14784	306.7
184.07326	800.1
187.1479	188.6
189.16394	183.7
199.14783	260.6
201.16347	1062.7
210.14841	1026.7
215.17932	1056.6
217.18613	227.2
281.2254	823.4
294.31464	1403.4
305.22491	591.3
323.23569	717.3
339.26569	889.6
466.28424	1140.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TD
PEPMASS=466.31717
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 71.038) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TD
SCANS=2859
ADDUCT=[M+H]+
EXACTMASS=465.309869932588
FORMULA=N/A
SPLASH=splash10-05tr-5921200000-8c6e578753a16922719a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.38242	1053.9
51.81159	1088.8
51.81259	1665.0
55.05482	3947.7
57.03406	3355.1
57.07041	1846.1
57.12624	1089.1
58.88016	1384.5
60.08131	17467.7
63.01786	1080.8
67.05467	5480.4
67.66772	974.2
69.03394	2135.9
69.07031	6718.9
70.06548	4544.1
71.04945	2394.1
71.08589	2349.6
72.08122	1506.5
72.81201	1224.9
75.02663	5567.9
75.45066	1059.9
78.91054	1105.4
79.05453	4651.8
80.86129	1196.5
81.07013	22491.7
83.04945	3113.1
83.08575	4166.9
84.081	3992.4
85.02863	70875.0
85.065	4737.9
86.03193	5146.7
86.09663	8324.8
91.05433	3321.1
91.89262	2686.7
91.99696	1234.2
93.07	11377.6
93.78648	1378.8
95.04935	4657.0
95.08564	20319.0
97.06501	5354.7
97.10135	4757.5
99.04429	2307.2
99.08066	4866.2
105.0701	4560.1
107.04916	2197.8
107.08561	13146.1
109.06504	9017.9
109.10135	25248.1
109.10486	2164.5
110.07149	5599.7
110.10475	1619.8
111.04414	2475.2
111.08059	3763.0
111.11691	1851.2
113.05985	1820.1
113.09623	1722.6
114.05509	1135.6
115.03863	1310.2
115.07552	2543.5
116.07066	2036.6
117.06986	1669.1
119.08571	8577.7
120.08109	1587.8
120.08917	1347.0
121.06496	4220.8
121.1013	10953.4
123.03973	2446.7
123.04418	45520.1
123.08066	3859.6
123.11691	6522.2
124.04763	3406.2
125.09627	6920.5
125.74959	1176.1
126.02215	2687.9
127.07546	2116.7
127.11202	2965.0
128.07039	1919.0
130.08615	1394.8
131.08575	4707.1
132.10181	1363.3
133.06503	1197.1
133.10127	9744.1
135.08081	3412.1
135.1169	8958.7
137.05989	3391.0
137.09613	3079.1
137.13254	1656.1
139.07556	4517.2
139.11198	3707.7
141.32317	1264.0
143.08572	3294.9
143.10681	1431.9
144.10219	3901.1
145.10144	5399.7
146.02733	3900.5
147.04398	1371.0
147.08078	3387.9
147.11699	8421.3
149.09645	3902.9
149.13278	5322.8
151.07574	3467.6
151.11188	3743.5
152.07091	3474.4
153.09137	2158.9
155.0849	1216.7
155.10715	2676.0
156.07645	1935.5
157.08629	1372.7
157.10158	3747.0
159.08044	2751.6
159.11717	9176.0
161.09641	2889.6
161.13272	5379.9
162.09143	2075.5
163.07573	4298.8
163.1122	2304.7
163.14816	3379.6
165.09111	7096.2
165.12766	2310.3
167.10706	2170.9
169.10138	2154.6
171.11702	5247.5
173.09583	2260.4
173.13284	4573.0
174.0918	4511.7
175.11247	1682.1
175.11909	7091.3
175.14836	3315.8
177.09132	1825.5
177.12779	2107.0
177.52716	1316.0
180.1024	3675.6
181.12285	1856.5
181.48376	1417.4
183.10165	1782.9
183.11708	2439.0
185.13266	7368.0
187.1487	1862.6
188.06824	1554.4
189.09119	1784.5
189.12781	2274.7
189.16417	3018.0
191.10699	3504.1
191.14334	2047.4
193.12257	2452.0
197.13309	2017.4
199.14804	4536.5
201.16373	4548.2
203.10677	2058.3
203.14355	2273.0
203.17944	1512.1
205.12262	3307.7
209.1331	1759.6
211.14836	1387.1
213.12781	2195.9
213.1642	4074.4
217.12234	1993.3
217.15848	2021.2
221.15414	1374.6
223.14888	2055.7
225.16423	1639.6
226.03275	8589.4
227.18027	2582.8
229.15916	2081.3
229.19629	1271.2
237.15001	1342.4
239.14333	1793.7
239.17963	1787.9
241.59967	1218.1
244.99124	1383.6
251.17969	2027.3
253.19606	1757.9
255.17459	1720.4
255.21165	1448.2
257.19016	1888.4
267.17441	1809.9
269.19022	3176.6
271.18118	2391.4
271.20575	1931.8
275.17758	1559.4
275.20132	2497.8
277.21695	3280.6
279.17249	1469.1
279.2113	2977.3
281.22696	3933.0
287.20032	2758.8
293.21317	1754.3
295.22745	1845.6
297.22162	3145.8
299.23792	1861.9
299.25867	1323.9
305.21136	19883.0
305.22675	2397.7
306.21484	4511.6
313.21613	2146.6
321.22208	1296.2
323.23773	4424.6
339.11572	1753.7
339.23328	1693.6
355.26242	1757.6
361.28781	1519.9
377.28513	2517.5
379.30069	7234.3
395.29449	4827.4
396.29968	2355.4
397.31042	8368.3
407.24313	2140.3
413.30478	7660.0
414.28299	3131.3
414.30881	2623.0
415.32019	4945.8
422.20557	2797.7
424.22119	9720.5
431.31656	4329.7
449.33444	1910.7
465.3324	3967.0
466.31647	36907.9
467.31964	12408.8
473.26682	1334.5
490.43881	1371.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TE
PEPMASS=467.21501
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 71.9358) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TE
SCANS=2860
ADDUCT=[M+H]+
EXACTMASS=466.207709751532
FORMULA=N/A
SPLASH=splash10-014r-8921700000-c2787c4672f162f3b4b4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.74824	1170.8
55.05463	6377.9
56.0499	8124.8
56.63388	1042.3
56.77167	1501.0
57.50252	1158.1
58.01151	1296.2
59.71907	1506.0
59.88556	1285.1
60.04478	6291.3
63.11262	1189.0
67.05477	1753.1
69.07027	9977.6
70.06552	91790.9
71.06885	2550.5
72.08112	56077.9
73.08403	1286.8
74.06018	5383.1
81.07002	6419.1
83.0606	2431.8
84.04457	30056.0
84.08098	41188.1
86.0966	231735.3
87.05565	2334.1
87.1	10431.7
88.0396	1824.0
90.05527	2001.1
93.06992	5628.0
95.08562	9845.7
100.65262	1386.3
101.07098	7073.7
101.10723	1491.7
101.41475	1153.4
102.05501	28648.5
104.0529	7622.9
105.06978	6676.1
107.0854	6927.8
108.01157	2601.9
109.10125	5713.0
110.0714	67909.4
111.07484	1995.4
113.07092	1508.5
116.07082	3491.7
117.07022	1595.7
119.0492	1429.0
119.08574	9067.4
120.06606	2972.6
120.08089	33525.7
121.08448	1444.7
121.1013	9631.0
122.10514	1608.4
123.11652	1891.7
126.02209	122293.9
127.02547	1499.9
127.0868	5742.8
128.0173	1737.1
129.10229	26791.8
130.04985	2144.9
130.06529	2098.8
130.08609	5793.1
131.08575	1977.0
132.08095	1647.6
132.10191	8432.5
133.10114	3285.1
135.11694	5074.9
136.07597	17185.7
143.08459	1624.1
143.11801	2796.5
145.10107	5054.6
147.11523	10255.3
149.13293	2367.5
155.08186	7498.9
156.07658	13957.0
157.10039	2262.0
159.09192	7120.8
159.11708	13232.4
161.13255	13653.0
162.13548	1974.1
163.11259	2121.5
166.08705	2310.1
171.11639	6129.0
173.12958	9264.4
175.11232	1400.8
175.14745	1607.4
177.12845	1651.0
181.10918	2166.7
183.11372	2058.7
183.14824	2053.3
185.13199	8489.1
185.29051	1374.6
187.14781	2235.0
191.3455	1678.8
197.13115	6771.1
199.14771	5579.9
199.18042	6581.3
201.12393	8758.5
201.16298	2660.3
203.13986	2933.6
209.10284	1772.6
211.14825	1988.5
213.12685	2688.1
213.16367	6190.5
215.14285	8898.4
217.08275	2102.6
226.11896	3049.5
227.14203	2455.4
231.11249	1724.2
235.14854	1848.7
237.16431	1806.9
241.07999	2380.4
241.11548	3239.4
241.19279	2028.4
243.13202	1590.1
244.09334	2824.3
244.16618	2028.4
249.16283	2349.7
251.15158	1842.9
258.11206	2002.8
263.17978	2098.7
266.16159	2245.4
277.11768	2992.7
279.21033	7011.9
281.19406	2614.6
281.22678	19187.0
282.2298	7199.6
295.242	8245.0
299.23746	5887.4
300.23929	1860.0
305.22482	9523.1
306.22894	2865.6
323.23718	26413.3
324.24017	11038.3
341.24747	5903.9
342.25046	2729.3
354.16327	2332.7
381.99203	1484.7
446.74112	1529.1
448.25406	10059.5
449.25385	3155.4
466.20367	46618.5
466.2645	7578.7
467.21515	358846.8
468.21896	34099.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TF
PEPMASS=467.227051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 71.9479; sirius atomic difference: -4H, 2N, 1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TF
SCANS=2861
ADDUCT=[M+H]+
EXACTMASS=466.21975078125
FORMULA=N/A
SPLASH=splash10-0udi-3971100000-3c55d26048798b677f66
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.04996	12514.4
57.03428	1237.9
60.04513	2483.2
61.01163	4899.1
67.05489	2198.9
68.69308	1061.4
69.07064	2859.7
69.82768	1027.7
70.06546	76264.2
71.0498	1511.0
72.08111	22293.4
73.0851	1164.9
74.05695	1019.8
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468.21698	27045.9
469.23206	2465.4
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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171.11743	4426.4
173.13332	4468.3
175.15079	1832.3
177.16533	1300.4
179.11009	1643.7
183.11783	2140.2
184.07474	1812.7
185.13515	5589.3
186.13866	2004.9
187.14699	3578.8
189.12738	2418.6
189.16588	2173.6
195.11856	2631.9
197.13417	2509.6
199.15076	4871.3
201.16638	1188.9
203.11823	14855.5
206.52147	1305.7
209.10667	2112.0
209.13362	3744.5
211.14873	8725.8
213.12839	2139.6
213.1655	1957.0
215.14116	8523.8
216.14769	1758.1
223.1506	2420.0
225.16698	2028.2
227.14467	2167.8
230.11601	2905.2
239.18265	1540.2
244.09618	2578.7
245.10402	1418.1
249.16724	1444.6
251.12068	8809.8
258.11328	1542.8
267.17764	2045.4
269.19174	1866.2
269.42209	1472.0
271.20883	2182.6
273.13593	1788.8
273.16281	2408.5
278.21466	5648.6
279.21335	3065.6
281.2254	11729.2
282.23407	5415.7
295.24506	2466.9
296.24982	1528.3
299.24167	6219.8
301.15369	38916.2
302.15967	2863.7
305.23087	7578.8
307.17502	1448.0
323.23639	13398.8
324.24576	7236.6
332.1955	2088.0
341.25052	4311.8
342.25604	1410.9
379.16302	1922.7
403.23337	6599.3
408.19919	2150.2
447.35327	4977.6
448.26065	5660.1
449.26312	5023.5
450.25928	1416.9
452.1958	2412.8
453.20407	1421.5
466.2709	7894.0
467.21548	367313.5
468.21811	140718.9
468.32236	1821.8
469.22061	15399.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TJ
PEPMASS=467.215165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 71.936) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TJ
SCANS=2865
ADDUCT=[M+H]+
EXACTMASS=466.207864953606
FORMULA=N/A
SPLASH=splash10-014i-6920700000-dd1d5e0353376eeae379
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.93065	640.9
55.05474	823.4
56.04992	1362.0
56.74169	609.8
57.65964	608.4
61.62196	670.3
65.04628	731.7
67.05465	784.1
67.2055	631.8
69.03387	743.6
69.07019	4326.9
70.06355	1022.8
70.06549	30001.0
72.08112	19915.2
73.02872	1951.7
73.08447	1354.6
74.0603	1905.1
75.00108	781.6
80.05464	4424.2
81.0701	3249.8
84.04462	1438.9
84.08101	4029.6
86.0966	30401.1
86.43741	767.3
87.04415	3936.2
87.09977	1121.5
89.05986	20390.1
91.05418	828.3
93.07012	1428.8
95.08564	4915.1
96.02039	817.8
96.82375	781.0
97.06503	899.6
102.05527	1027.5
102.05894	726.7
102.06776	3218.9
104.05302	6401.0
105.06997	1575.4
107.04914	1065.5
107.08563	4375.6
108.089	700.6
109.06513	802.0
109.10148	5366.1
110.07159	4261.3
113.05972	931.0
116.07083	1526.2
117.07029	1149.3
119.08587	3925.5
119.48866	794.6
120.08119	12372.5
120.08941	996.5
120.32481	838.5
121.08461	1005.6
121.10152	4132.4
123.04438	986.7
123.08097	1009.3
124.0761	1398.7
125.09678	844.5
125.96543	849.6
126.02238	27585.3
127.02578	1206.0
127.72473	812.5
128.01837	1189.2
129.10262	1409.1
130.0657	4999.1
130.08675	1049.7
131.07043	872.9
131.08604	1656.0
132.10243	1308.6
133.08641	10600.2
133.10161	3727.2
135.11716	2888.2
136.07634	5908.4
137.06024	1931.5
137.09644	892.9
139.07521	812.2
143.08595	1030.4
143.11832	3135.0
145.10179	6341.1
147.04465	826.7
147.11732	3031.9
149.0966	1415.4
149.13298	1286.7
151.11166	922.8
153.16591	791.7
155.08163	991.2
155.09937	1399.8
156.07681	1736.8
157.10138	3773.4
159.09192	11535.5
159.11693	5248.7
160.0952	1758.1
161.09637	1156.3
161.13266	4228.0
163.07556	854.5
163.11209	1110.9
164.0705	3586.0
165.05476	1452.9
166.08653	980.4
170.0605	4201.8
173.1328	1554.3
175.14828	3216.1
177.10321	929.9
177.11226	1647.9
182.08165	4155.1
185.13293	3241.1
187.14883	1308.6
194.08211	1007.0
194.54953	787.2
197.13361	1240.4
199.14882	1372.8
201.55632	763.8
205.09796	1216.4
205.15916	1088.2
209.1322	1017.5
211.14511	3762.2
213.16412	1483.1
215.14061	4598.4
223.14758	818.9
229.16002	858.7
230.11356	1892.5
237.16367	1293.3
251.17926	1595.5
253.19551	1595.7
258.11047	982.6
263.1792	1105.9
271.20569	5114.6
279.21109	1404.6
281.22803	5641.9
282.22992	1815.0
285.08682	3956.7
287.20053	1563.3
295.2424	3284.2
297.22098	1172.5
299.23663	1427.1
305.22717	3347.9
306.23019	930.6
308.16122	882.4
323.23764	4254.9
324.23972	1577.8
329.14566	1352.2
331.16641	1122.6
331.24258	946.8
333.18021	1288.8
359.25909	1018.0
377.21091	1031.9
379.15729	1400.6
413.30579	1487.9
428.0993	811.4
432.32013	1113.1
448.25131	3364.5
450.25418	826.8
452.1907	1024.4
466.26227	3144.9
467.21573	115961.0
468.21896	47962.5
469.2211	1545.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TK
PEPMASS=467.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 72.0008; sirius atomic difference: 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TK
SCANS=2866
ADDUCT=[M+H]+
EXACTMASS=466.2727
FORMULA=N/A
SPLASH=splash10-0g70-9513300000-3a952902ec3eed560af8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.49147	959.9
55.05479	2213.5
56.05003	1768.0
57.7942	1421.2
60.04506	1376.9
67.07136	1063.2
70.06544	28233.8
71.06915	1040.4
72.08112	17180.9
74.06022	2319.8
84.04463	8233.9
84.08096	14981.8
86.09656	52464.3
87.10007	2448.6
88.03948	1335.4
96.04451	1485.5
102.05501	4722.3
109.04322	1373.0
110.07145	9353.5
116.07036	1835.0
120.08091	13757.6
126.022	17245.0
128.03209	1646.0
129.10229	14066.8
130.33072	1316.1
133.1017	1607.9
136.07603	2948.3
139.24013	1295.8
154.08389	1557.3
169.13408	1495.7
173.12872	2153.7
195.11053	1868.6
201.12422	2768.3
205.09839	1346.6
211.10626	2189.8
215.14247	1923.0
223.10519	1684.0
241.11613	11539.9
281.22571	4868.8
305.22482	1963.7
308.19482	2408.9
323.23746	5479.5
324.19	2429.1
329.16583	1333.8
354.16129	2629.9
354.20053	34267.8
355.20383	1625.9
466.26935	1498.7
467.28574	49471.8
468.28653	2937.2
470.60464	1314.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TL
PEPMASS=467.315524
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 72.0363; sirius atomic difference: -2C, 8N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TL
SCANS=2867
ADDUCT=[M+H]+
EXACTMASS=466.308224226137
FORMULA=N/A
SPLASH=splash10-0awa-2930100000-4d7f52fd34344ffb1ed1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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52.04148	9069.1
53.03967	9385.5
55.01838	21944.8
55.05497	103152.5
56.05832	8049.2
57.03408	11790.3
57.07061	121216.6
58.0658	34096.2
58.07389	8317.7
59.04981	57298.9
60.04507	177799.8
67.05485	132828.6
68.41098	6769.6
69.03397	22784.7
69.07051	419787.5
70.0657	28431.8
70.07357	17501.7
71.04977	66656.1
71.08606	44597.9
72.04527	5851.5
72.08155	7916.1
73.06512	20852.2
74.09319	7407.7
74.09708	89360.4
75.04443	7353.3
77.0395	7242.8
79.05476	83984.0
80.05772	6671.9
81.03377	7371.0
81.06492	13077.7
81.07043	385736.1
82.07355	24135.6
83.04968	50988.0
83.08032	6298.3
83.08604	185885.6
84.0812	10436.5
84.08928	12935.4
85.02874	14480.5
85.06539	62964.1
85.10141	17865.3
86.06033	6400.4
87.50406	6511.1
89.06029	54307.2
91.05468	65399.2
92.05774	6689.0
93.07034	261911.9
94.07349	18742.5
95.04962	38692.9
95.08594	506022.0
95.09229	9363.8
95.096	8136.1
96.089	34730.6
97.06504	67336.2
97.10155	78578.2
99.04422	24061.1
99.081	71394.4
100.07613	11580.0
105.07017	206894.7
106.07361	10028.5
107.04927	21927.9
107.07347	7095.2
107.07729	10022.4
107.08582	421820.1
107.093	6700.3
107.09434	10302.1
108.08125	14612.4
108.08891	34223.7
109.0649	82521.9
109.10146	526592.4
110.09712	9025.9
110.10454	42057.7
111.04396	14093.8
111.08071	70019.4
111.1172	46706.9
113.05936	7116.8
113.09623	44461.6
115.075	6578.2
117.06989	39543.9
118.07323	7025.6
119.04869	7232.0
119.08574	353534.7
119.09551	14849.2
120.0885	29326.4
121.06531	36352.0
121.09119	13194.9
121.10133	497037.7
121.10982	7055.0
121.11156	9563.9
122.10452	44375.6
123.08065	72461.6
123.11699	269137.0
124.1203	25992.9
125.05941	19950.2
125.09617	63717.9
125.13252	16304.0
127.07493	14817.0
127.11126	27965.7
127.32516	5985.5
129.07005	30760.9
131.08566	157579.1
132.0889	13654.2
133.06453	24231.9
133.08449	10803.4
133.08864	11299.6
133.10118	455135.7
133.11143	9477.1
134.10468	43468.8
135.06989	7761.4
135.08044	65050.9
135.11682	408060.0
135.12665	6527.5
136.1209	32095.0
137.05934	23060.1
137.09599	62044.6
137.13255	131122.6
138.13625	8978.3
139.07523	15740.1
139.11174	95865.6
141.06956	7955.2
141.12701	18087.1
142.07713	8609.2
143.08554	108191.5
144.08963	12610.5
145.06474	16997.4
145.10127	254335.4
146.10471	24333.8
147.08057	64129.2
147.10324	10496.4
147.11678	292932.1
148.12039	40464.8
149.05908	12212.1
149.09615	146297.0
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149.13243	198238.2
150.0997	16488.6
150.1357	20512.0
151.07509	26977.4
151.11166	75995.2
151.14795	21335.4
152.11522	6064.1
153.09061	18035.1
153.11371	6746.0
153.12726	95464.1
154.13011	11389.5
155.08524	52033.8
157.10132	189348.1
158.10506	22392.2
159.08139	45162.2
159.11684	315626.9
159.13217	12691.2
160.12073	39783.0
161.05898	8876.3
161.09665	71321.1
161.13249	302918.8
162.10019	11850.3
162.136	29899.3
163.07539	17196.9
163.11183	102131.6
163.14818	131872.7
164.11554	10012.3
164.15082	18305.7
165.0905	25718.6
165.12721	46529.9
167.08479	7939.0
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167.14293	7972.5
169.10135	54474.5
170.10686	17223.7
171.08015	17813.9
171.11676	215008.7
172.12033	26433.3
173.09657	60765.2
173.13248	326058.8
173.14957	13706.7
174.09918	10439.4
174.13568	34294.5
175.07507	14991.4
175.11189	94266.4
175.14818	252381.2
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176.11545	10397.0
176.15089	24650.0
177.09062	22741.8
177.11143	11195.2
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177.16414	91139.2
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179.10597	19716.0
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183.08241	5958.3
183.0999	7128.9
183.117	85906.1
184.12148	19853.8
185.09598	34067.9
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186.1013	6086.4
186.13611	22969.7
187.11201	73395.5
187.14804	237329.6
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188.15329	29948.8
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191.10567	24746.7
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225.16415	73037.5
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269.22488	18873.4
270.19409	14825.2
271.17117	9563.6
271.20477	63906.3
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272.20874	13751.2
273.18744	8596.9
273.22064	22145.9
277.1937	14180.5
279.17487	14334.8
279.21021	24965.6
280.17807	9767.5
281.18866	36735.3
281.22583	23880.7
282.19388	10730.1
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283.16959	19845.7
283.20499	55284.8
283.23877	8533.2
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284.20721	7926.8
285.18332	30310.3
285.22076	25365.0
287.19934	22326.3
287.23358	7602.7
291.2084	10008.4
293.18921	12887.5
293.22467	18120.6
295.20538	20382.7
295.24081	13398.6
297.18259	16861.2
297.22034	25862.0
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298.18716	8592.4
298.22278	7702.5
299.19949	24573.1
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301.21487	19201.8
303.20941	11700.2
305.22543	20716.6
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311.23618	37280.0
312.24051	10845.6
313.17813	11349.5
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315.19427	19200.7
315.23007	14610.0
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319.24185	10783.7
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322.22446	8449.1
323.23471	20123.6
323.27393	9794.5
325.25238	8558.4
327.23096	9576.4
331.23291	8527.1
333.21179	7321.6
333.25693	12876.0
335.27362	9152.4
337.25165	14605.7
339.22937	8601.5
341.2475	7370.5
361.24832	11789.3
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364.27963	7843.1
375.3096	27933.0
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380.26645	9074.7
389.31613	8961.4
390.32199	11400.9
391.33395	19554.0
393.31638	48681.9
403.29749	23209.1
405.31854	12385.1
407.33203	88461.8
408.33359	27131.8
409.2627	34712.8
409.35004	58645.7
410.2756	8494.2
410.34967	18315.4
411.32492	96595.7
417.31668	39441.1
418.31754	15917.5
419.33392	35934.9
421.3064	39250.8
422.31073	12473.3
423.323	11934.4
433.30875	12798.4
435.32578	53758.2
436.32788	16542.7
437.3428	55124.9
438.3457	12760.6
439.35397	22829.1
449.34048	18364.8
449.40015	19472.6
450.34348	8519.8
450.40701	11042.2
451.31516	20996.0
451.35541	7706.6
452.35638	9036.1
467.30414	61287.7
467.41156	250468.3
468.33588	125493.6
468.41199	93550.4
469.33386	109262.9
469.41534	12438.3
470.30511	23036.4
470.39633	11898.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TM
PEPMASS=467.315704
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 72.0365; sirius atomic difference: 7C, 4H, -1O; buddy atomic difference: 7C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TM
SCANS=2868
ADDUCT=[M+H]+
EXACTMASS=466.308404345703
FORMULA=N/A
SPLASH=splash10-05u2-1920300000-e84e7e7cd59dde9a202b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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69.06979	14623.0
75.71303	2677.3
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83.0491	3834.3
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91.05413	34668.0
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93.06979	58428.2
95.04903	11299.4
95.08543	65393.7
97.06477	7667.7
97.1013	3094.2
103.05416	3935.9
105.06602	4221.6
105.06979	62395.3
107.04894	6183.0
107.08148	4249.8
107.08543	72255.4
109.06474	8659.2
109.10109	36454.7
111.08023	8515.7
111.74838	2730.2
117.06979	19729.2
119.08547	86026.1
119.25664	2500.0
121.06467	14560.9
121.1011	50998.6
123.08038	14480.6
123.11673	16324.2
125.0965	4178.9
128.06221	7880.1
129.06979	13491.4
130.07755	4495.8
131.08041	4432.4
131.08548	66933.7
132.09328	2744.6
133.06465	6622.6
133.10112	77162.0
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135.08044	20773.5
135.11674	25130.7
137.09615	7719.9
137.13248	3644.6
139.07494	5707.1
141.0699	7549.6
142.07773	13146.8
143.08554	51670.4
144.09323	4734.3
145.06471	6301.0
145.10118	95947.7
146.1089	4926.0
147.08032	13447.1
147.11679	48998.5
149.09598	10615.9
149.13245	12583.2
151.11172	4814.8
153.091	3721.5
154.0786	3070.4
155.08549	24408.8
156.09338	9806.5
157.1012	70901.9
158.07265	5546.7
158.10886	11073.2
159.08051	16511.7
159.11682	72007.5
160.1248	4919.2
161.09619	16531.9
161.13249	26354.6
163.07545	4529.3
163.11197	7045.3
163.14813	6483.6
165.06989	4312.9
165.12767	2827.7
166.07802	3757.7
167.08572	7148.1
168.09357	6021.7
169.10123	35850.3
170.1091	6990.3
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171.11682	48097.4
172.12444	4701.6
173.09607	22167.5
173.13251	44495.8
173.48276	42950.0
173.5318	2928.7
175.07426	2821.9
175.11176	16825.8
175.14812	10905.7
177.0914	3677.5
177.12708	4118.9
179.08548	6509.0
180.09326	5391.1
181.1013	18990.8
182.10899	7990.9
183.11687	43549.3
184.08667	2759.2
184.12451	5358.6
185.09613	17758.2
185.13252	46294.7
186.10396	3364.5
187.11172	15203.1
187.14819	22883.0
189.09145	3766.1
189.12735	13353.2
189.16368	9595.5
191.60039	3355.4
193.10161	9129.8
195.11688	27525.5
196.12457	6169.3
197.09616	2932.8
197.13251	38397.4
198.14014	5196.5
199.11183	13713.6
199.14812	27046.5
201.12733	14088.0
201.16388	15804.5
202.0777	4665.9
203.10693	2902.2
203.14297	6212.3
203.17918	4212.2
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208.12492	4952.3
209.13255	19080.3
210.14035	3781.3
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211.14822	21321.8
212.12006	3047.2
213.12721	12620.1
213.16388	17807.4
215.10638	3325.8
215.1429	10010.2
215.17912	9043.0
217.15805	4339.8
219.1169	5603.1
219.13768	5318.7
220.12425	3197.5
221.13245	12421.9
222.14067	3248.7
223.11182	4553.4
223.1481	17035.8
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227.14308	9269.8
227.17944	9487.1
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229.19438	4216.4
231.17409	2975.8
233.13261	7045.1
233.1535	5665.0
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237.12784	2904.5
237.16397	13853.0
239.14311	9283.3
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241.15881	7534.3
241.19476	10738.5
243.13785	4010.5
243.17455	3789.9
245.15392	6068.4
247.14845	7289.0
249.16373	10304.3
251.1427	6098.6
251.17917	10556.9
253.1588	8170.1
253.19507	8050.5
255.17445	5456.8
255.21147	3455.4
257.15414	4651.4
257.18942	3557.6
259.17023	3688.4
261.16345	6796.7
263.17957	5088.1
265.15936	6086.2
265.1954	7480.7
267.17465	7211.0
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269.15411	3267.4
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273.16388	3910.1
275.18085	2975.8
277.1954	6362.9
279.17535	4496.9
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281.18988	5607.5
281.22626	4949.5
283.16904	2473.5
283.20584	2729.7
285.18451	3640.1
287.19968	2809.2
289.19638	3687.1
291.21036	3584.2
293.18912	4080.8
293.22549	4173.9
299.2005	4242.5
305.18912	2789.0
305.22815	3482.4
307.20602	4415.2
307.24213	5247.2
311.19965	3519.9
311.23764	4163.2
313.21613	3334.6
316.22006	2687.3
317.22684	6452.5
319.20511	3182.2
321.25739	7750.5
322.26584	4462.6
323.23727	4258.1
325.2153	6453.3
327.23151	6025.9
331.24139	9771.7
333.22153	3891.3
335.23788	5318.1
337.21716	4996.1
339.19266	4167.0
347.2374	3129.7
349.25278	23337.7
351.23267	5844.2
353.24811	9283.0
365.24777	4898.4
367.26324	20088.0
368.27142	5324.9
375.26755	5716.1
375.30444	8751.1
385.28879	7752.4
393.27679	3208.0
403.29971	48606.0
413.28381	23535.3
421.28149	2100.2
421.31012	126829.2
421.34436	4931.4
423.32684	3755.9
431.2944	141798.4
431.32837	4317.4
439.32123	3816.0
449.3049	148562.2
456.74203	3498.1
467.23901	7701.0
467.27771	12657.4
467.31482	141262.2
467.34857	7977.7
467.40738	5991.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TN
PEPMASS=467.315793
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 72.0366; sirius atomic difference: 7C, 4H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TN
SCANS=2869
ADDUCT=[M+H]+
EXACTMASS=466.308493327866
FORMULA=N/A
SPLASH=splash10-0pds-1951100000-43d1fe846ed7cbb9aafa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.0705	2728.3
63.03415	2268.1
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77.80997	2180.5
79.05486	3498.4
81.07044	24294.5
83.08607	14927.5
84.58017	1962.0
91.0544	2594.6
93.0703	25119.9
95.08036	3885.2
95.08599	79499.7
96.08919	2008.0
97.10157	9065.5
99.08078	4682.4
105.07021	22566.6
107.08597	58894.8
109.10152	69283.5
111.11719	4114.3
116.35403	1801.8
117.07011	4799.7
119.08579	74794.9
121.10134	50518.4
123.0808	2523.1
123.11726	12392.8
129.0697	4327.1
131.0854	19494.4
133.10129	50575.5
133.17926	1911.0
135.0807	31583.8
135.11696	29124.3
137.09608	3543.1
137.13286	3949.3
143.08545	8735.3
145.10124	52995.7
147.07982	2664.7
147.11691	34043.1
149.09625	10063.3
149.13246	30546.2
151.07408	2371.3
151.14772	2243.2
157.10149	16432.0
159.117	59115.5
161.09647	4441.4
161.13271	46363.2
162.13661	3388.7
163.11172	59154.2
163.14818	59143.1
164.1519	2988.1
165.12779	9353.3
169.10143	11835.5
171.11703	25616.3
173.13252	56336.3
175.11258	15007.9
175.14819	63333.0
176.15108	3670.3
177.09067	2375.5
177.12724	18595.7
177.16385	47216.9
178.16768	2081.2
179.14374	3014.8
181.10121	2367.4
183.11685	8917.8
185.13268	24869.1
187.14816	114252.3
187.51575	2430.8
188.15216	10945.9
189.12717	5032.3
189.16388	38443.3
191.14325	24358.6
191.17964	4752.4
193.12318	3010.8
193.15717	2979.5
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195.11696	11418.6
197.13226	19849.2
198.1367	2434.0
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199.14816	63017.6
200.15164	4753.1
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202.16847	13084.7
203.14317	34590.8
203.17984	10188.8
205.15875	123408.5
206.16219	18360.3
207.13759	3176.4
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211.1485	8253.8
213.12949	2995.0
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214.16692	3094.4
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217.15854	24643.4
219.17494	3306.1
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223.14818	4818.7
225.16388	4793.0
227.17953	19577.3
229.1588	9349.1
229.19501	8751.5
231.13855	2782.6
233.15295	16040.1
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239.17856	15514.8
240.18625	2512.7
241.19498	8788.4
243.17456	4358.7
243.21077	13798.3
245.15381	10377.1
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253.19493	13445.3
255.21039	20071.1
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261.14865	13579.4
263.16278	20300.1
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268.21573	2512.2
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277.14325	4481.5
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297.22177	8052.6
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319.24066	4034.7
323.23605	3028.9
325.21597	12516.3
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333.22122	5146.1
337.21625	8746.6
339.2327	2970.4
341.21161	2627.6
351.23132	9234.3
351.30426	33631.3
355.22501	2815.5
361.28879	7634.8
365.24939	3834.8
375.30478	30470.5
376.30945	2824.7
377.31979	5040.8
379.22678	3307.8
379.30063	2735.4
385.28943	4749.1
391.42447	2495.2
393.23666	2584.6
393.31708	15607.6
397.24222	2753.8
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403.30005	21862.1
404.30029	2684.3
407.29453	9512.3
411.24936	2584.9
421.26749	2344.9
421.31149	48920.4
422.31274	10395.5
423.32529	5216.6
425.30255	4073.0
431.29117	7749.5
449.30508	48029.0
450.30786	10957.3
467.31934	30681.1
468.32187	6654.7
475.7861	2987.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TO
PEPMASS=467.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 72.0608; sirius atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TO
SCANS=2870
ADDUCT=[M+H]+
EXACTMASS=466.3327
FORMULA=N/A
SPLASH=splash10-07dt-2942200000-d320299bd7dfff2185f3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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91.05444	6732.4
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100.0835	1283.4
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104.70546	1132.2
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113.096	7892.3
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120.0807	1368.6
120.08887	2698.0
120.83845	1279.7
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121.10115	29813.9
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125.09598	44351.2
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126.09951	2870.1
127.11182	7288.7
129.09094	5306.6
131.08546	14359.6
132.08878	2061.9
133.0647	1887.9
133.10109	21785.1
134.10452	1695.3
135.08038	9198.6
135.11664	16034.2
137.05992	2254.8
137.09621	9493.7
137.13187	2073.3
139.05013	79636.1
139.0753	2884.4
139.11168	9633.4
140.05347	2696.9
140.06813	6064.0
141.09085	5453.1
143.08559	15780.8
143.10654	6161.7
144.08896	1539.4
145.10107	23614.3
146.10443	2388.4
147.08032	5124.7
147.11694	16692.3
149.09627	7758.4
149.1324	9854.1
151.07541	2067.9
151.11159	7040.6
153.09113	2280.2
153.12747	1370.0
155.08574	7822.6
155.1068	2447.1
156.07663	1563.4
157.10121	19593.1
158.5385	1271.7
159.08052	1783.5
159.1031	2028.0
159.11671	28253.8
160.11981	2792.8
161.09627	8334.3
161.13254	16560.6
163.05798	1182.1
163.11195	8028.8
163.14806	5027.3
165.09131	1812.8
165.12761	6352.5
166.08694	2305.8
167.10567	1191.8
167.1431	1319.8
168.10274	1424.3
169.10109	12264.8
171.0809	1715.7
171.11627	19926.5
172.79187	1558.0
173.09605	2996.3
173.11838	2230.4
173.1324	17433.6
174.13599	2432.8
174.52356	1237.0
175.07597	1310.2
175.11201	9445.4
175.14775	7791.3
176.15114	1215.3
177.1274	9083.4
178.13078	1743.5
179.10609	1365.9
180.10226	5959.0
181.10156	3065.5
181.12198	1788.7
183.11679	13617.4
185.09544	4663.4
185.13185	14723.1
186.13608	1983.1
187.1116	7260.3
187.14795	15494.3
189.12743	6380.9
189.16438	4522.5
191.1057	1934.0
191.14265	2006.5
193.1221	1459.1
195.11703	10565.8
195.13806	14060.4
197.13258	19135.6
198.13585	1706.1
199.14822	16352.1
200.15074	2415.7
201.12688	2248.8
201.16306	9231.6
203.14313	3055.8
205.12212	1497.1
206.08101	1581.4
207.11818	2983.5
209.13306	13365.4
210.13597	2208.4
211.14877	13523.8
212.15172	2618.7
213.12766	6293.3
213.14793	10845.0
213.16566	11363.9
215.14325	10113.7
215.17897	3061.1
216.14674	1584.7
217.1588	2573.1
221.1333	2311.2
221.15324	1472.4
223.14844	8462.7
224.15274	1382.4
225.16423	7877.1
227.14372	3196.8
227.1801	5509.8
229.15907	8218.2
230.1638	1917.1
231.1376	2576.6
231.17442	2116.9
235.14911	2376.7
237.16443	5451.5
238.16762	2274.1
239.17952	5192.3
241.1601	4110.5
241.19496	2772.9
243.17473	5116.5
245.15352	1511.4
247.16876	3168.5
249.16397	10463.1
250.1673	3016.2
251.17937	28274.6
252.18335	8406.6
253.16014	1728.9
253.19492	17518.4
255.17493	4589.6
255.21071	2911.7
257.15311	1654.1
257.19009	2959.0
259.16824	1496.1
261.16214	2401.0
263.17844	2525.0
265.15878	5099.2
265.19586	5397.6
267.1738	12188.2
267.20911	2385.0
268.17728	2300.7
269.19012	28461.9
270.19376	5187.3
271.20605	13945.9
272.20941	1686.6
274.18823	1790.4
275.20209	1753.5
277.19534	1871.2
279.21011	13715.9
280.21353	2469.7
281.19016	2125.9
281.2262	7575.4
283.16962	1680.5
283.20514	1660.5
283.24014	1459.0
285.18414	9551.6
285.21777	1857.1
286.18829	1894.4
287.1684	2216.5
287.19968	20899.0
288.20325	2786.6
293.22415	2166.5
295.20554	10134.6
297.18796	2328.1
297.2207	10784.7
299.20438	1947.4
299.23392	8959.7
301.21579	1970.4
303.20844	2256.9
305.22598	2936.1
309.22134	2104.6
311.20178	2396.0
311.23825	2405.6
313.21399	6586.1
315.23196	6428.5
319.24118	5908.8
321.22098	8291.6
322.22501	2513.2
323.23639	5310.4
325.21747	1752.0
331.22699	2118.1
335.23563	1778.9
337.24976	2680.9
339.23065	12418.8
340.23489	6635.9
341.24823	5816.8
342.25089	2147.6
351.22946	1911.4
351.27002	2216.0
357.24255	11781.1
358.24829	5179.8
359.27444	11503.8
367.29922	1970.0
369.2421	1845.1
375.25388	3165.8
377.23807	1609.4
377.28412	37857.0
378.28824	11554.1
393.26456	6224.7
394.28119	5106.6
395.29492	57464.9
396.29865	18213.0
412.29239	6326.8
413.30539	57305.1
414.3096	17664.9
415.28384	5228.7
430.30255	5122.1
431.31601	27130.5
432.31818	6529.0
447.34521	8852.6
449.26431	7603.5
449.32587	16870.9
450.27267	2419.3
450.33072	6683.9
467.27478	72924.5
468.2742	13399.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TP
PEPMASS=467.336818
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 72.0576; sirius atomic difference: 4C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TP
SCANS=2871
ADDUCT=[M+H]+
EXACTMASS=466.329518431935
FORMULA=N/A
SPLASH=splash10-0f6t-4962200000-fae38dca9a10f3786a99
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.92997	1092.5
55.0183	2095.1
55.05479	11054.6
57.03402	2640.7
57.07058	1895.6
58.04184	1491.3
59.04959	1580.5
67.05461	19278.0
69.03387	3660.0
69.07005	11932.9
71.04938	6895.4
71.08573	1482.4
73.02864	16676.0
73.06498	5786.9
74.92255	1477.3
79.05441	16374.5
80.0545	3539.3
81.03308	1295.5
81.06576	2463.9
81.07004	43327.3
83.04924	33402.6
83.05388	2752.3
83.08556	8533.7
84.08079	2224.2
85.02847	3402.5
85.06479	8790.8
87.04416	17928.8
89.05975	61679.2
90.06307	2267.5
91.0541	7764.3
91.27433	1488.8
93.06512	1596.4
93.06999	29550.6
95.04906	1743.5
95.08547	44570.8
96.08888	1355.3
97.06481	10817.8
97.10138	3541.3
99.08037	3514.0
101.05965	51286.5
101.49264	1393.5
102.05518	1350.1
102.06751	3183.6
103.03894	3650.2
105.06994	19543.6
107.06991	1432.7
107.08549	45912.6
109.06461	7386.6
109.10112	35473.2
111.08028	10040.7
113.05953	9882.7
115.07529	23259.3
117.07	3094.0
117.09119	2234.1
119.08562	20850.8
121.06435	3048.7
121.10114	27460.0
121.27448	1511.2
123.08042	1640.9
123.11649	6133.8
125.096	9422.3
127.07521	2179.8
127.11145	5169.0
129.091	13016.1
131.0701	2847.8
131.08542	13399.7
131.11656	2360.1
133.08614	27247.0
133.101	27578.1
134.08871	1581.8
135.08029	5541.5
135.11665	16460.2
136.47517	1583.5
137.09578	5657.0
139.1118	2221.3
141.08076	2583.8
141.09105	52024.3
142.09499	1872.6
143.08563	18140.4
143.10649	6447.9
145.10124	27899.9
146.09431	1569.3
147.07967	1975.7
147.11673	27430.8
149.0963	2855.1
149.13214	9432.8
151.11182	2663.2
155.08551	6615.0
155.10648	8169.5
157.10136	16568.0
159.0808	2787.5
159.11667	26350.2
161.09619	7210.6
161.13322	10816.0
163.1116	5733.6
163.14722	3256.8
165.12726	2223.7
169.10098	23090.2
171.0798	1567.4
171.11694	19376.6
173.09604	22737.0
173.13188	13940.2
174.0994	2736.0
175.11166	9367.1
175.14824	6213.1
177.11179	7628.9
177.12709	5332.1
183.11682	16851.8
185.13211	14600.9
187.1114	6156.2
187.14801	11976.8
188.10301	1454.7
189.12756	2899.8
189.16402	3254.5
191.14336	2095.2
193.10283	1923.0
193.78574	1478.3
195.11688	12852.4
197.13225	20798.4
199.11598	2036.8
199.13248	13323.5
199.14787	15299.9
201.16322	10669.4
203.14287	2915.0
205.1586	2558.0
207.11655	2202.1
209.13281	14872.8
211.14851	17144.1
213.12781	3227.5
213.1638	35382.4
215.14247	6132.4
215.18069	2020.8
217.16026	1537.4
221.13361	5140.0
223.14842	19107.4
225.12721	1772.4
225.16411	11843.1
227.1424	6373.7
227.17976	8633.3
229.14172	23258.5
229.15785	3621.1
231.17366	17442.6
235.14796	2607.2
237.16455	3662.7
239.17966	14013.5
241.15817	2212.7
241.19511	6181.1
243.17311	2862.4
247.16914	2773.1
249.16324	12500.2
251.17947	100987.8
252.1824	8396.0
253.19553	18510.9
255.17429	1684.3
255.20912	1833.1
257.19144	2386.1
263.17999	3694.7
265.19504	14590.3
267.17313	10846.3
267.21207	2301.3
269.1893	41723.7
270.19308	3089.7
271.13705	6188.7
271.20569	18839.9
277.19351	11919.5
279.20993	9638.7
280.21155	1960.2
281.19424	2778.5
281.22556	19034.1
283.20587	5295.2
283.23962	1777.2
285.18677	4778.3
286.18988	1622.1
287.20007	23278.9
288.20309	1545.8
293.22504	1876.5
295.20456	5563.2
295.24109	2893.5
297.22031	8391.0
299.13727	7941.0
299.23499	13298.4
300.24213	2055.7
301.21588	2245.3
305.22467	8676.6
307.23779	1630.7
309.22046	3669.5
313.2135	5827.4
313.24878	2198.6
317.22809	7567.9
319.24176	2747.1
321.22028	3014.8
323.23596	3301.9
333.25974	2250.9
335.23492	3338.1
337.25046	1938.8
347.27368	3253.2
353.24951	2315.5
354.25143	2119.8
359.27322	29083.9
360.27454	2461.0
365.28329	8822.4
369.24277	13853.3
370.24228	2143.7
370.2883	1737.9
370.67548	1487.5
377.28436	42393.2
378.2861	2819.1
383.29495	10145.4
395.2948	82546.7
396.29715	9407.5
401.30542	12315.1
407.20432	3208.5
413.30533	63357.7
414.30807	6663.8
431.31546	41103.2
432.31625	3442.5
445.89874	3000.4
447.34436	11763.5
449.32587	57894.7
450.33029	6741.0
466.23276	2224.3
467.22397	9466.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TQ
PEPMASS=467.336763
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 72.0576); spectral match to CCMSLIB00005464919, "(2S,3S,6R)-3-hydroxy-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TQ
SCANS=2872
ADDUCT=[M+H]+
EXACTMASS=466.329463155177
FORMULA=N/A
SPLASH=splash10-08fs-2964300000-0e7bcc9b67b6698239c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.76437	876.0
55.05476	6221.1
56.63582	780.0
56.96521	889.2
57.03403	1573.7
57.07043	3689.0
58.06566	1278.9
58.80158	794.3
60.04495	3760.3
67.05463	13753.9
67.33191	730.7
69.03377	1490.1
69.07028	16676.9
71.04947	14756.0
71.08588	794.5
73.06506	824.1
75.02667	1088.0
75.04428	1300.8
76.07597	5468.3
78.96533	936.2
79.01248	820.7
79.05455	10697.0
81.07011	83129.1
82.07333	1936.6
83.04933	5555.6
83.08571	14433.9
84.08096	4616.6
84.37827	975.3
84.41893	1086.1
85.06497	18300.0
86.06814	933.5
86.0966	1479.1
91.05415	10661.8
93.07001	36906.6
94.07345	1824.9
95.0493	6997.3
95.08563	51331.7
96.08894	3702.2
97.0649	14551.9
97.10138	8347.5
97.51306	836.2
98.10443	1219.8
99.04422	6012.6
99.07748	1999.5
99.08058	39404.9
99.62852	1068.8
101.05984	8301.4
104.10725	950.0
105.07011	32678.8
106.07348	2183.4
107.08575	50833.0
108.08915	2353.0
109.06511	3894.9
109.09772	1452.0
109.10147	40003.3
110.1049	2128.9
111.08065	7064.7
113.06007	13926.8
113.09637	5925.1
114.14703	882.2
115.03931	1386.2
115.07568	13014.0
116.07936	1020.5
117.07021	8505.7
117.92225	1128.5
119.08594	33791.0
120.05295	922.2
120.08914	4120.5
121.06511	4109.8
121.10154	30291.3
122.10489	3959.5
123.0808	24900.7
123.11711	9537.4
124.07616	1487.3
124.08411	1958.7
125.04236	1068.4
125.09659	12954.3
126.02241	11216.8
126.10025	1660.1
127.11201	6766.8
128.01831	8123.7
129.05499	4301.5
129.07018	4286.3
129.0912	3546.5
131.08609	34369.6
132.04475	1224.2
132.08955	1373.5
133.10172	41234.5
134.10489	2079.6
135.08086	5684.4
135.11732	37496.4
136.12082	5452.1
137.06026	4067.2
137.09673	12200.8
137.1331	3674.3
139.07596	2171.3
139.1122	3476.5
141.09148	10541.7
143.0708	1093.1
143.086	30323.9
143.10716	11520.5
144.08949	1175.1
145.06509	1452.9
145.10164	70496.2
146.10498	6058.8
147.08098	4467.0
147.11729	49649.3
148.12071	5474.1
149.09642	12605.0
149.13278	17722.3
150.13618	1831.3
151.07541	1122.8
151.11208	13763.8
153.09108	1543.4
155.08571	11251.6
155.1069	7950.4
156.0892	1030.1
157.08626	9563.8
157.10141	33730.6
158.10492	2337.1
159.10199	1591.3
159.11699	78210.4
160.12033	7712.9
161.09637	6025.7
161.13266	43206.3
162.09157	1928.1
162.13596	4442.4
163.1118	15757.2
163.14832	6012.4
164.0708	1741.6
164.86745	940.9
165.09145	4720.2
165.12766	10294.8
167.10692	1342.9
169.10141	15697.1
169.12236	1765.1
170.10435	1708.9
171.11719	29597.6
172.12056	7346.7
173.09657	1937.0
173.13303	36639.5
174.1366	2268.3
175.11223	5741.8
175.14865	18028.8
176.15181	1435.6
177.12776	7702.4
178.13097	1029.1
179.10722	4702.4
179.14301	1245.4
180.10207	1869.1
181.10146	12419.4
181.1228	13925.3
183.11757	22165.5
184.07396	2325.0
184.12086	2275.8
185.13303	27301.1
186.1362	1867.4
187.11281	3929.0
187.14879	20990.1
188.15187	1817.5
189.12798	6712.8
189.16414	6914.2
191.14366	5836.4
193.10239	1422.8
193.12297	7017.2
195.11758	14559.8
195.13887	7791.0
196.23183	1021.9
197.13327	28011.1
198.13666	5096.4
199.11299	1880.2
199.14891	28892.7
199.95937	989.8
200.15237	4307.0
201.12839	6891.6
201.16458	23350.8
202.16785	6160.9
203.1438	2307.6
203.18018	3538.2
205.12253	2031.9
205.15933	1370.4
206.08211	7362.3
207.11749	4391.2
207.13821	6978.1
208.06442	1447.5
209.13321	16540.9
209.1543	4007.5
210.05975	1851.8
210.13651	5172.4
211.11191	1222.5
211.14859	28845.9
212.15198	5789.3
213.12814	4275.9
213.16437	34002.8
214.16797	4554.9
215.14308	3787.7
215.17998	12684.8
216.18359	3795.4
217.15929	8545.2
219.17482	6417.7
221.1326	1379.0
223.14877	14974.5
223.16904	1086.5
225.16406	19184.3
226.16692	1413.9
227.14319	7026.4
227.1797	23814.0
228.18327	6414.7
229.15918	10380.0
229.19533	2172.3
231.13814	1325.7
231.17484	7283.3
232.17833	1434.5
233.13066	2035.7
233.15424	4829.6
233.19052	1723.4
235.14833	6670.1
235.16962	4655.1
237.16443	8538.3
239.14293	1520.6
239.18019	11114.6
240.18309	1539.9
241.15944	3825.3
241.19531	10030.0
242.19904	1790.6
243.17447	8478.9
243.21068	2285.5
244.17891	1170.2
245.15385	1600.2
245.19011	5364.4
247.1698	5663.8
248.11215	947.3
249.16406	11969.2
249.1853	1856.3
250.16762	1681.4
251.17972	25491.4
252.18329	5978.7
253.19536	84436.7
254.19861	21354.0
255.1748	5929.2
255.21117	25566.0
256.21448	4125.4
257.19058	2106.0
259.16922	1544.9
261.18558	2272.4
263.1795	5236.5
263.20068	1140.0
265.19562	6269.9
267.17471	7773.1
267.21085	4499.6
268.17804	1389.4
268.21509	1251.9
269.19025	33385.6
270.19409	7175.9
271.2059	124298.9
272.20938	25401.8
273.18481	9139.1
273.22296	7344.0
275.17911	1526.7
275.20135	3939.1
277.18164	1344.4
277.1954	6528.8
279.21063	8751.2
281.1907	2168.2
281.22644	10587.0
282.22964	2190.1
283.20618	5682.1
283.2424	10916.4
284.24597	1648.2
285.18579	3961.9
285.22168	5217.2
287.20078	10023.8
288.20474	1818.2
289.19519	3925.9
289.21622	7919.9
291.21106	9303.0
292.21518	3671.3
293.22644	1980.5
295.20615	7068.7
295.2421	2093.6
297.22137	4294.5
299.20084	4857.1
299.23746	11952.6
301.21695	4043.7
301.25311	6161.5
303.211	1692.4
305.21152	2701.0
305.22681	8398.0
306.23038	1233.5
307.20584	1265.8
307.2428	10325.5
308.24509	1736.9
309.22171	28612.2
309.25821	4153.4
310.22488	7053.8
311.23712	5613.2
313.21732	6813.6
315.23099	1834.7
317.24802	2220.6
319.24213	7316.9
320.24649	1998.4
321.18277	1069.9
321.25784	1616.2
323.23718	25042.3
324.2403	9871.5
325.15536	4749.8
325.21481	1159.1
325.25342	12928.5
326.2554	1993.5
327.23212	20261.6
328.23578	4198.2
331.2438	1160.7
333.20566	1202.2
335.23718	4219.7
337.25278	17905.6
338.25595	2028.6
339.23315	3458.0
339.26788	7043.5
340.27225	3868.6
341.24777	5463.5
342.25092	2215.8
343.16504	6721.8
343.26373	2029.8
344.17291	3931.2
345.24289	3990.8
349.28976	1861.9
353.24722	2285.2
355.26352	104472.3
356.26675	4475.6
359.27518	6977.5
360.27731	1944.2
367.30032	2392.8
371.25876	7679.0
373.27435	26062.7
377.28415	34799.5
378.28787	14929.4
379.30017	9120.1
391.28497	2297.2
392.24753	1999.9
393.21152	4992.1
395.29483	95010.0
396.29822	30749.8
397.31119	13580.1
401.25269	7768.2
408.1918	2356.8
410.258	7989.4
411.22113	11548.3
412.32104	5917.7
413.30545	171330.1
414.30875	82434.6
415.3197	16254.7
419.26086	1182.3
421.76569	1480.6
427.24588	5612.9
428.26959	1638.3
429.23169	26513.7
431.31577	35549.7
432.3197	16336.0
447.242	50601.0
447.34732	4881.6
452.24832	2054.2
465.25256	45754.6
467.20374	1658.6
467.2843	1695.8
468.21304	2225.5
470.25931	1958.3
483.26337	1427.3
488.26907	8119.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TR
PEPMASS=467.340062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 72.0609) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TR
SCANS=2873
ADDUCT=[M+H]+
EXACTMASS=466.332762462471
FORMULA=N/A
SPLASH=splash10-014i-2942400000-61dd54bba5c744f28a59
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05499	8592.6
57.03428	864.3
62.83001	631.2
67.05486	4412.5
67.51276	637.5
69.03413	3506.9
69.07056	4672.8
70.06585	5526.2
71.04964	2809.0
71.85472	684.6
72.0812	2539.5
78.17185	624.7
79.0549	3230.7
81.03406	1510.8
81.07044	12150.9
83.04958	7552.9
83.08604	10964.5
84.08124	7702.3
85.0652	4641.2
86.09702	5976.0
90.05522	1138.0
91.05468	4147.9
93.0704	7633.5
95.04938	2863.4
95.06071	837.8
95.08585	14750.4
97.06536	3283.7
97.10156	1039.4
99.04434	1338.0
99.08073	3198.8
101.06011	12814.2
102.06348	687.3
105.0702	4686.3
107.04932	724.3
107.08578	11644.6
108.08093	4208.0
108.08795	708.4
109.06505	1347.1
109.10136	11235.9
110.07142	7282.1
111.08049	2988.7
112.71838	584.2
113.09579	684.7
115.0755	4252.7
116.07067	3353.5
117.05499	557.8
117.07042	929.9
119.08552	5085.1
120.08086	3608.8
120.08879	962.7
121.06482	3591.3
121.10137	9377.1
122.09639	8086.2
123.04389	722.8
123.08034	3139.6
123.09971	707.9
123.11697	3588.8
124.07574	1149.3
125.05978	1127.4
125.0962	4435.3
126.09152	13325.3
126.09976	1279.3
127.07468	615.8
127.1119	1346.2
128.07076	1425.1
129.07031	790.1
129.09117	1606.4
130.06528	1423.0
130.08632	3019.1
131.08565	4518.6
133.06456	2858.9
133.1013	8748.3
135.0804	3854.1
135.11667	5337.2
136.07555	1387.6
137.04555	680.4
137.06012	996.8
137.09598	2884.9
138.09093	1396.1
139.03879	580.9
139.04996	2975.7
139.07471	640.4
139.11156	1382.4
140.06857	2678.6
141.09108	8786.1
143.08546	5969.9
143.10667	1138.7
144.04437	21282.3
144.08041	2527.1
145.04776	1557.4
145.10106	11558.1
146.10445	846.8
147.08054	1549.5
147.11691	8683.3
148.07472	1220.7
149.09598	3483.0
149.1321	2705.3
150.09117	3388.4
151.11159	3066.6
153.09099	992.7
154.08626	873.0
155.08443	1203.9
155.10675	957.8
156.07674	10082.3
157.10138	6685.8
159.08015	981.0
159.09152	724.7
159.1165	8430.4
160.12016	1244.1
161.09624	1483.7
161.13234	4419.4
163.11153	4760.7
163.14774	809.7
164.06976	1103.6
165.05539	638.0
165.09023	866.6
165.12749	1129.4
166.08604	5734.2
168.10184	9038.9
169.10112	6591.4
170.10472	810.2
171.11682	7582.7
173.09468	817.3
173.13242	3639.9
175.11147	968.9
175.14787	2393.5
177.1272	2642.8
177.16434	865.1
180.10173	7294.9
181.10089	1167.3
181.12201	685.9
183.11696	5758.1
185.133	6738.8
187.11208	2884.9
187.14781	3152.3
189.16457	1110.0
193.12158	1462.0
194.11821	1160.2
195.1169	4553.6
195.13454	651.9
197.11566	924.9
197.132	6634.5
199.14838	4221.4
201.12621	1370.1
201.16411	1485.6
203.14238	1406.0
205.12219	970.0
207.11688	734.6
209.13283	5711.5
210.13591	713.4
211.13077	798.9
211.14792	5334.9
213.12636	1175.6
213.16478	6090.7
214.16884	1300.4
215.14265	3137.6
217.15794	1344.2
223.1468	3405.4
225.16362	3999.9
227.14305	2702.6
227.17964	2612.2
229.12373	837.9
229.15836	3184.2
231.17383	3416.4
235.14685	1347.1
237.16327	2481.9
239.17979	4979.6
241.15852	1098.8
241.19569	1010.3
249.16371	3603.1
250.16597	942.2
251.17932	31479.2
252.18271	5945.6
253.19464	6772.7
254.19795	2582.8
255.17407	1106.2
255.21074	1389.7
257.18939	1111.6
263.17929	1313.7
265.19443	1525.3
267.17374	2643.5
268.17807	858.2
269.19019	14176.8
270.19299	3109.4
271.20621	5795.0
272.13974	1102.4
272.20819	1536.0
273.15689	871.7
275.20239	852.0
277.1947	1569.3
279.21024	3043.4
281.12009	761.6
281.19397	880.7
281.22565	5005.2
283.20181	708.1
283.24136	1003.5
284.12869	811.0
285.15833	1086.0
285.18759	2152.2
287.13824	1615.9
287.20023	10782.6
288.20285	1119.1
291.16962	3320.9
291.20935	1369.5
292.23901	1051.0
293.18509	2697.8
293.21127	4011.1
295.20657	923.8
295.23975	750.6
297.22006	3034.8
299.13876	9643.8
299.23499	2412.9
300.181	908.8
301.15393	968.4
303.20651	679.8
305.22501	2457.6
311.13712	3220.9
313.21707	2795.7
317.22287	1018.7
319.23941	1155.1
321.22055	1358.0
323.23682	3219.2
335.15964	786.7
335.23618	1297.7
339.22946	841.6
341.24777	5015.5
343.12906	1647.8
343.16547	4064.7
344.17401	6193.3
347.27277	1086.3
351.16263	834.3
353.24625	1479.0
354.25058	817.4
359.27332	8228.7
365.28375	2820.0
377.23706	1392.4
377.28412	13611.3
378.2876	3156.0
383.2933	3341.3
395.29504	23572.7
396.29733	8313.3
401.30661	1465.1
406.17374	975.6
408.19254	3981.0
412.28952	1182.7
413.3056	19579.6
414.31033	5492.6
420.29178	2395.0
421.28601	890.3
427.16394	1248.7
431.31644	16239.0
432.3194	3338.7
434.20557	942.9
438.30093	7347.2
439.30066	887.2
448.28333	3690.4
449.2594	6031.2
449.32376	9944.6
450.2496	891.8
450.32785	3098.2
466.23343	8321.8
466.29428	32058.2
467.25864	31660.4
467.32315	7676.5
468.2114	4415.4
468.25681	8756.1
468.32156	13359.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TS
PEPMASS=468.36655
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 73.0874; sirius atomic difference: 4C, 11H, 1N; buddy atomic difference: 4C, 11H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TS
SCANS=2874
ADDUCT=[M+H]+
EXACTMASS=467.359250051885
FORMULA=N/A
SPLASH=splash10-002b-1459300000-abf594d638f9b7956142
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.45563	7175.1
73.06541	77368.0
81.07023	22864.4
82.78905	8099.4
83.08617	12877.2
95.08566	21268.1
98.98395	8305.2
105.06992	11421.1
107.08502	10656.6
109.10119	74737.3
119.08573	11253.8
121.10088	28114.0
123.11652	10603.2
127.11142	15538.6
133.10062	14649.4
143.08531	33933.6
145.10088	95632.3
145.12218	27680.0
147.11659	11264.2
149.13232	19656.2
157.10086	19075.2
159.11606	28473.3
161.13185	14065.3
166.16133	9348.9
169.10075	35701.4
171.11624	61925.0
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183.11658	23319.0
185.13156	14809.3
195.11607	11596.0
197.13219	34549.9
199.14778	30884.0
201.16362	16318.5
209.13193	21077.5
211.14767	27144.2
213.16399	23821.0
223.14757	18349.1
225.16321	42229.1
226.16652	13656.9
227.1794	13695.8
239.17859	10108.9
249.16354	13906.7
251.17834	98933.0
252.18272	30192.3
253.19434	78326.7
254.19711	12767.2
260.57755	7572.2
265.19437	16363.7
269.18921	30733.3
271.20477	29462.0
272.20825	9394.7
274.366	7707.3
279.21021	52184.2
280.21335	13933.9
281.22476	18020.3
287.19876	31790.2
293.83511	8304.0
297.2207	113283.7
298.22397	27958.4
299.23587	10090.2
305.22519	14643.1
311.23584	16611.6
315.23029	28353.6
323.23691	27483.6
337.25009	17161.0
361.28738	89090.6
362.29041	35297.4
379.29852	410379.5
380.25311	9187.7
380.30173	152933.2
397.3092	348006.3
398.26456	13807.5
398.31277	138487.0
405.66006	9085.5
415.31985	246002.0
416.3233	94091.7
433.3298	124572.7
434.3327	41773.5
468.36838	24083.1
469.37134	8626.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TT
PEPMASS=468.368008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 73.0888; sirius atomic difference: 4C, 11H, 1N; buddy atomic difference: 4C, 11H, 1N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TT
SCANS=2875
ADDUCT=[M+H]+
EXACTMASS=467.360708032032
FORMULA=N/A
SPLASH=splash10-002b-2977200000-ab388f15b6db23dd1c82
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05461	13582.3
57.03375	1809.2
57.07026	9165.5
58.61834	1291.4
59.04956	1725.5
67.05457	32813.4
67.10862	1340.7
69.07016	25315.7
71.04945	6385.5
71.08565	2533.7
71.54586	1489.3
73.0284	3657.8
76.03941	1963.8
79.05434	18071.5
81.07	116786.2
82.07328	3741.8
83.0491	2175.6
83.08554	38131.9
85.06457	11949.1
86.09646	2501.5
87.0441	3847.4
89.05972	18834.7
91.05437	4173.4
93.0648	2222.0
93.06989	35393.0
95.04894	2059.5
95.07956	3332.7
95.08546	79072.3
96.08883	2905.3
97.06472	7255.8
97.10117	12808.9
99.08042	12626.5
101.05951	6560.3
105.06969	27028.8
107.04974	2855.9
107.08549	40382.8
108.0886	1544.1
109.06488	1773.5
109.10116	229045.2
110.10416	11326.4
110.49796	1529.1
111.08042	2904.8
111.11649	9822.5
113.09554	1771.9
115.07511	6370.2
117.0696	1905.5
119.08553	35868.1
121.06458	3335.1
121.10113	56301.7
122.10398	2770.2
123.08042	3314.1
123.1167	18583.8
125.09563	8813.9
127.11166	31828.0
129.06969	3435.7
131.08537	23657.1
133.08543	6641.5
133.10106	29079.3
134.84544	1933.7
135.08047	3521.0
135.11681	28837.5
137.09593	2203.0
137.13243	3909.6
139.11082	1849.6
141.09055	2116.9
143.08554	71889.5
143.10632	2620.0
143.15443	1727.6
144.0885	1967.8
145.10109	193743.1
146.10449	10722.0
147.08112	2230.5
147.11659	28537.3
149.09563	3546.8
149.13264	22703.0
150.13623	1827.2
151.11176	1830.2
153.35928	1539.7
155.08542	10744.5
157.10133	41671.4
158.08104	4037.2
158.10489	2368.1
159.10425	3494.6
159.11679	64001.4
160.11992	3592.4
161.09608	6967.7
161.1326	19058.8
163.11174	11235.8
163.14809	10863.0
165.12772	2586.0
166.08646	2157.3
169.10117	97483.9
170.10402	3603.0
171.11679	136710.0
171.13858	10259.2
172.11972	9650.4
173.09587	3484.9
173.13266	34143.3
175.11125	9284.4
175.14825	11581.0
177.11284	1858.2
177.1275	4032.9
177.16383	1914.7
181.10112	10687.0
182.05435	1765.3
182.10724	1625.2
183.11664	53880.5
184.12	2668.0
185.13217	41013.0
186.13483	1954.8
187.11128	4202.6
187.14815	16236.9
188.1431	8402.0
189.12718	2710.5
189.1631	6856.0
191.18074	1821.9
195.11661	25855.5
197.13234	74345.7
198.1371	3251.8
199.14801	49668.9
201.127	2176.9
201.16357	32558.7
202.16628	2857.2
203.14348	1894.9
203.1794	2421.7
209.13263	37530.6
210.13756	1993.1
211.14789	41229.7
212.15106	2375.3
213.13062	2274.5
213.16383	51903.9
214.16721	2180.3
215.14333	7521.8
215.18025	3210.4
217.15836	12026.9
219.17499	2347.8
221.13228	6640.4
221.15367	2580.3
223.14789	35426.4
224.15092	2862.2
225.16389	76418.4
226.16718	6955.7
227.17973	13805.0
229.15904	10488.7
230.13773	2430.7
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231.17453	12568.8
233.18965	1974.2
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239.17929	24761.8
241.19604	15768.1
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244.13977	9351.4
249.16411	14807.8
251.1792	158124.8
252.18437	12886.7
253.14966	4545.8
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255.17398	3441.2
255.21059	3913.0
257.1907	8548.3
259.20602	7985.9
263.18024	2989.1
265.19504	23230.1
266.06967	2576.3
267.20999	16529.2
269.18976	52599.6
269.22479	7554.3
270.19412	6973.3
271.20514	47671.6
272.20834	3923.0
275.17392	2632.1
277.194	8063.6
279.21014	87687.7
280.21323	10163.1
281.19406	2948.9
281.22458	21824.1
283.20535	11330.4
285.22101	12180.8
287.20007	44227.8
288.20493	2540.7
289.21506	10340.9
291.21057	7250.4
293.22568	7392.6
297.22058	170784.4
298.224	20229.4
299.20172	2308.9
299.2352	15258.2
301.21564	3617.5
303.2316	6402.8
305.2251	19037.7
307.24271	2893.0
309.22119	7071.7
311.23627	19159.8
313.21411	2946.8
313.25122	2102.8
315.23117	31998.3
316.23541	3773.6
317.2478	7253.7
319.24231	14113.8
321.25891	2752.1
323.23645	36568.9
324.24164	3299.8
337.25156	14647.3
339.10049	2059.8
341.24646	6770.6
342.25171	2042.9
349.15991	2108.8
349.28592	2613.5
351.30594	2499.4
355.13068	3529.7
359.25668	3380.9
361.28903	121477.1
362.29297	16088.2
373.14426	14334.3
378.28525	4102.8
379.29959	503967.7
380.30301	71916.4
381.18781	2190.1
396.29779	13848.1
397.31015	398933.8
398.31326	59397.6
399.11423	2118.1
409.17807	3786.8
414.30798	16503.7
415.32043	243564.0
416.3241	44106.0
426.35922	1817.1
432.31766	7482.5
433.33154	83430.0
433.39053	2712.4
434.3342	15495.7
447.34564	22349.0
448.34897	4025.0
451.3407	2425.5
467.22006	2225.7
468.22668	11567.3
468.30701	8613.2
468.36813	7794.1
468.8017	2236.6
469.2034	9021.3
469.25101	2571.2
469.30853	11017.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TU
PEPMASS=468.367812
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 73.0886; buddy atomic difference: 4C, 11H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TU
SCANS=2876
ADDUCT=[M+H]+
EXACTMASS=467.36051221
FORMULA=N/A
SPLASH=splash10-014i-1973800000-ab78839c3357c4420acc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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111.04594	76.0
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121.10098	578.0
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124.08012	76.0
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125.09713	279.0
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133.06604	89.0
133.1024	591.0
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137.09595	275.0
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138.09996	173.0
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143.0842	440.0
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150.09567	173.0
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159.11751	439.0
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161.13335	582.0
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198.15076	80.0
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470.16394	81.0
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471.19196	128.0
471.26086	461.0
472.2352	121.0
472.31229	279.0
473.25253	183.0
473.32211	995.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TV
PEPMASS=468.369644
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 73.0904; sirius atomic difference: 4C, 11H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TV
SCANS=2877
ADDUCT=[M+H]+
EXACTMASS=467.362343815481
FORMULA=N/A
SPLASH=splash10-002b-1956200000-51c8814a54495a29b07f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05411	2848.4
81.06998	22488.0
82.33142	1971.2
83.04963	1778.9
83.08542	8789.1
85.06475	2397.2
88.13235	1847.6
93.06961	13588.2
95.08551	24621.1
96.57143	1967.9
97.10108	3526.5
105.07052	8165.5
107.08608	13058.7
109.10175	31215.4
114.12763	3128.9
115.62477	1784.3
117.06982	2224.5
119.08508	12503.4
121.06441	2739.5
121.10126	10195.4
123.11674	5205.0
127.11163	4552.3
129.06963	3737.9
131.08609	6043.1
133.10202	7400.8
135.11714	4805.4
143.08513	27578.9
145.10135	55136.2
147.11649	7029.7
149.13254	5092.8
155.08496	4376.8
157.10118	18760.6
159.11739	22587.8
161.13303	4871.3
163.11052	2707.6
163.15004	2136.0
169.10168	33476.5
171.11757	32827.7
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175.11192	2468.8
181.1012	3992.8
183.11754	19484.7
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187.1479	6153.5
193.10237	2504.2
195.11595	7821.9
196.12546	3509.9
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199.14783	9877.4
201.16321	8374.8
203.14185	1871.3
209.13141	11217.8
211.14877	11183.9
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217.15823	2589.9
223.14902	12334.6
225.16434	23786.2
229.15891	1952.5
237.16418	5109.0
239.17929	5901.2
241.19531	1953.3
241.66855	1791.2
249.16505	4700.5
251.18045	44783.4
251.20692	1804.7
253.19354	22030.0
265.19443	4794.8
267.21301	2329.5
269.1907	10575.6
271.20413	9594.6
277.19141	1950.9
277.62088	1791.6
279.21173	16007.4
281.22708	3588.0
283.20569	2242.7
285.22354	2334.8
287.203	8019.5
297.22183	32324.0
299.23453	3001.2
304.30096	4551.8
305.22952	3118.0
311.23456	4185.2
315.23044	11613.7
319.24487	5023.4
323.23691	7430.7
337.2533	3158.5
355.26205	2114.0
361.28955	23441.5
379.30072	114871.4
385.31305	1939.2
397.30847	117755.7
397.36847	2144.0
415.31799	66934.0
433.32846	45501.1
468.26538	6934.6
468.37112	3867.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TW
PEPMASS=468.368378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 73.0892; sirius atomic difference: 4C, 11H, 1N; buddy atomic difference: 4C, 11H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TW
SCANS=2878
ADDUCT=[M+H]+
EXACTMASS=467.361077685547
FORMULA=N/A
SPLASH=splash10-053s-2952200000-1f1db7330c75cc81af31
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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52.42344	1002.6
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58.37344	1099.3
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68.05795	1100.8
69.03378	1924.8
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70.06542	1401.1
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80.35651	1186.0
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82.07334	2179.1
83.04926	4118.8
83.08567	13476.7
85.06497	8131.1
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91.05433	7091.7
93.0699	19457.6
95.04922	2180.4
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97.10123	3445.8
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99.04385	1710.6
99.08057	7751.4
101.05976	5881.2
103.05422	2559.4
105.07	15988.9
106.81128	1435.6
107.08565	24328.9
108.08079	2492.4
108.0889	1893.2
109.06493	5832.8
109.10133	55356.7
110.10477	4405.7
111.04416	1216.8
111.08058	4919.8
111.11693	1914.8
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112.92206	1135.9
113.05988	1881.5
115.07561	7477.5
117.06997	4381.6
119.08572	20016.6
121.06503	3910.5
121.09724	1934.5
121.10143	24839.7
121.13322	1475.2
122.10471	3070.4
123.08067	6758.8
123.11717	9886.5
124.8053	1396.5
125.09622	4831.4
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127.09482	1271.3
127.11198	3886.9
129.07022	2368.5
129.09106	1463.6
131.08589	14256.1
133.06519	1572.7
133.10144	24679.8
134.73236	1475.1
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135.11708	20677.9
137.06017	3310.5
137.09641	4632.3
137.13269	4270.8
139.11217	2830.5
141.07031	2313.4
141.09128	3249.7
143.08577	9766.4
143.1067	3662.3
144.08107	1426.8
145.10147	33486.5
146.10461	3418.1
147.08073	4516.6
147.11708	24033.8
148.1203	2680.7
149.09601	3448.9
149.13277	15955.1
150.46901	1504.6
151.07582	1632.4
151.11194	5709.1
153.09123	2182.1
154.71223	1158.0
155.08571	3799.7
157.10123	14545.2
158.45717	1479.3
159.08049	1675.3
159.1169	32446.8
160.07587	2533.2
160.12032	3406.3
161.09618	6249.6
161.13258	19440.2
163.07584	1905.1
163.11177	8478.6
163.14821	7227.1
165.0914	2706.9
165.12769	2504.4
166.08652	2187.3
167.10677	2110.4
168.10197	3429.1
169.10107	8496.3
169.12236	1438.1
170.10504	1873.7
171.11685	11115.7
172.12059	2581.5
173.09616	2500.0
173.13268	18460.2
174.09137	2295.7
175.07562	1452.1
175.09473	2161.8
175.11169	7732.7
175.14838	10392.9
177.09116	3855.1
177.12753	5685.7
177.14882	1375.8
177.16406	2967.4
179.14336	1981.2
180.10213	71111.9
181.10599	2428.5
183.11708	7995.1
185.13281	14309.5
186.13654	1479.2
187.11252	1374.8
187.14851	6544.0
189.09137	1707.7
189.12759	3304.5
189.164	5802.8
191.10658	2512.1
191.14346	1515.1
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197.13303	10295.0
199.11237	2306.6
199.14859	17190.4
201.16403	14464.2
203.14331	3240.1
203.17967	3199.3
205.15891	2913.4
207.1382	1420.7
209.13261	5917.8
210.12859	2114.7
211.14845	10625.8
213.12787	1580.5
213.16402	10924.3
215.14333	5072.5
215.17967	4536.2
217.12216	2090.9
217.15887	4985.8
217.19479	1391.1
219.13763	1441.6
219.17458	5161.4
220.07852	1499.5
221.15352	3264.3
222.12773	2330.3
223.14822	4682.6
225.16385	10549.9
226.16702	2696.0
227.14378	2132.9
227.1796	10728.4
229.15883	8978.1
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231.17429	5177.6
233.19	2751.7
235.14813	2014.8
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236.10698	2661.1
237.11044	2261.8
237.16374	3049.5
237.18509	2181.2
238.12268	3701.5
239.12558	2999.0
239.17909	8625.5
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240.13828	40330.9
241.14169	4998.2
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241.19548	4282.9
243.17459	6393.5
243.21074	1936.1
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245.18991	2580.3
247.16951	2734.6
249.16403	1992.4
249.18405	1589.9
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254.19873	2998.4
255.21123	6902.3
257.18997	2995.1
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263.17914	2382.0
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267.21091	3923.2
268.13333	3821.0
268.21481	1906.1
269.19003	11316.0
270.1936	2539.3
271.16867	1509.3
271.20554	11891.4
272.20929	1760.5
273.22128	4133.6
275.20026	1490.8
277.19388	1843.5
279.21097	5024.8
280.13364	1932.1
281.13611	1589.8
281.22644	4466.8
282.14899	23525.4
283.15289	3381.7
283.20526	3146.7
284.1286	2918.4
285.22116	2727.7
287.20065	18188.2
288.2041	2740.5
289.21606	4439.8
293.22586	1619.1
295.24146	1672.3
296.12845	5478.4
297.13184	5410.2
297.22168	6913.4
298.22473	1887.0
299.14618	1848.7
299.20102	3170.6
299.23703	4979.4
301.15436	3927.8
301.21558	3759.5
303.17059	1969.0
303.23273	3172.5
305.22693	3660.2
305.24774	3829.8
307.24246	2302.1
311.23727	1794.7
315.23199	10242.5
316.23499	3068.4
317.24805	3275.4
323.2366	6861.2
324.12259	2555.9
325.12689	3469.7
325.25195	4626.4
339.26807	2729.0
341.24771	3615.6
342.13373	3289.9
342.25262	1473.9
343.13705	2617.7
343.26349	2820.3
345.18115	3103.2
347.21198	1409.0
358.36813	1600.3
359.25705	2946.0
361.28906	4681.5
363.30695	1612.1
379.29907	20877.8
380.3028	5193.6
381.31656	7407.3
385.30994	2234.8
397.23831	1723.9
397.31024	50811.9
398.3136	18832.5
399.32626	22280.9
407.23285	4765.5
415.20975	1530.0
415.32065	68825.5
416.32394	23602.9
417.3367	23541.3
433.33133	53808.8
434.33478	19402.5
437.84451	1678.7
468.30688	1685.7
468.81616	1457.7
469.31	1518.2
474.60748	1504.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TX
PEPMASS=468.369583
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 73.0904; sirius atomic difference: 4C, 11H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TX
SCANS=2879
ADDUCT=[M+H]+
EXACTMASS=467.362282537845
FORMULA=N/A
SPLASH=splash10-002b-2956100000-8cdacbbba9294f41dacf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05486	1857.8
55.16038	975.3
57.07042	1279.3
58.74969	1037.9
59.85433	941.8
63.48291	974.7
67.05473	4368.5
69.034	1469.8
69.07035	3950.9
74.04976	1127.1
79.05452	1416.8
81.07026	19622.6
83.08589	5407.8
85.06506	2162.7
87.5983	1030.5
91.05445	2891.2
93.07015	7335.5
95.04938	2508.4
95.08579	14014.7
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100.16882	1140.5
101.06023	1231.4
105.07026	4385.2
106.8899	1297.4
107.08585	8292.7
109.06538	1265.9
109.10162	34337.6
111.08089	1888.5
111.11723	1575.7
113.09654	1850.0
114.2672	1193.6
116.07111	3144.5
119.08582	6262.7
121.06514	1615.3
121.10167	10545.2
123.11726	4159.8
125.09673	4078.0
127.11234	4596.4
129.07025	1400.8
131.08597	2871.2
133.10181	4100.4
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135.11748	6142.6
137.09702	1801.3
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137.89609	1130.5
139.11255	1342.0
142.77194	1225.1
143.08598	8006.5
145.10178	25340.3
146.10506	3596.0
147.0452	1170.0
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149.09653	2833.8
149.13301	3740.0
151.07597	1818.2
152.40683	1175.7
157.10146	5738.6
159.11751	7682.3
160.12054	1263.3
161.09665	3889.8
161.13293	5475.2
163.11198	1835.4
163.14871	2017.2
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169.10159	9189.4
170.10489	1582.6
171.11731	15422.3
172.12085	2200.4
173.13312	7759.3
174.0919	1788.5
175.11272	1347.1
175.14899	2283.4
180.10252	1897.6
183.11755	5609.2
185.13316	5380.7
187.11302	2044.6
187.14893	2552.0
188.42131	1325.4
189.12817	1917.3
189.16487	1244.3
191.64433	1237.5
195.11774	4640.0
197.13348	6242.3
199.14906	5639.6
200.15268	1523.1
201.16507	4077.3
205.1593	1609.5
209.1331	2606.8
211.14883	4676.7
213.16452	10295.6
214.16756	1880.0
217.15921	2437.5
223.14906	3699.2
225.16402	6606.5
227.17967	3010.2
229.15942	1586.2
231.17558	2722.8
235.16972	3550.9
236.23785	1894.4
239.18031	3061.8
241.19576	4959.0
247.17001	1920.2
249.16417	1773.6
251.17996	14911.8
252.11064	1199.8
252.18369	4606.5
253.19577	12380.4
254.19945	2557.5
259.20651	1557.4
262.01303	1564.5
265.12311	1564.5
265.19592	2333.4
269.19037	6254.7
269.2269	2177.8
270.19412	2183.7
271.20605	4768.2
279.21182	8832.8
280.21509	1829.2
281.22659	2508.4
287.20135	4607.6
297.22205	19187.3
298.22568	4200.0
299.23871	1594.6
305.22653	1423.6
311.23721	2689.6
315.19318	1341.7
315.23309	4516.6
323.23801	5275.5
324.24133	1523.6
327.08109	2476.9
337.25211	1282.6
338.25595	1500.1
339.27063	1564.3
351.30237	3140.1
359.25986	1592.2
361.28998	13874.0
362.29233	2834.6
379.30054	61589.5
380.3038	15722.7
397.31104	49862.0
398.31433	16288.8
399.32419	1860.9
415.32181	30883.3
416.32501	9015.7
429.2616	2862.2
433.33301	8654.3
434.33618	2791.5
469.27902	4918.8
487.81302	1448.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TY
PEPMASS=468.368978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 73.0898; sirius atomic difference: 4C, 11H, 1N); spectral match to CCMSLIB00012276955, INT-777 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TY
SCANS=2880
ADDUCT=[M+H]+
EXACTMASS=467.361677554598
FORMULA=N/A
SPLASH=splash10-0a5a-3920000000-1d10d1b5e25f7ed91b41
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01869	3573.6
55.055	23418.3
57.03423	8351.1
57.07059	7089.8
57.38492	1797.2
59.04989	131982.5
59.26567	2086.0
60.08139	1915.8
66.95162	1702.1
67.05487	33506.8
69.03416	5641.6
69.07056	27984.9
70.9035	1634.8
71.0497	8113.8
71.08607	5953.4
72.04503	2192.4
72.7692	1956.9
73.06529	5027.3
76.03987	40108.6
77.03901	2174.7
77.04325	2392.5
79.05482	23855.5
81.07043	96895.9
82.07378	3072.2
83.04961	19467.3
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85.06532	85147.6
86.0687	3528.2
86.09698	14014.8
87.04456	2817.6
89.06017	15723.6
91.05453	26317.6
92.05776	2350.0
93.07032	67730.6
94.07381	3490.7
95.0493	4143.7
95.08591	127554.8
96.08946	3273.6
97.0653	10962.0
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99.0443	2254.4
99.08087	10238.5
101.06013	11904.3
101.09653	2598.5
101.31689	2548.8
104.10739	8185.2
105.07014	58734.4
106.07315	2770.5
106.44401	2156.7
107.08582	124373.2
108.08931	6062.2
109.06483	7701.9
109.10143	74498.8
110.10463	3952.8
111.0807	49198.1
111.11691	3180.2
113.06013	2103.7
113.09624	9782.5
115.03902	4991.6
115.07536	6421.3
117.06979	10757.6
119.08572	80763.9
120.0892	3258.4
121.06448	3536.6
121.1013	72992.7
122.10479	3401.6
123.08048	8597.9
123.11694	28119.2
125.00002	6447.4
125.09625	24191.9
126.02218	2545.5
127.1115	3167.0
129.05473	8259.7
129.06992	5527.4
129.09167	2472.5
131.08559	38277.7
133.08607	3873.0
133.10117	93381.5
134.10443	5981.4
135.08083	4318.3
135.11678	81145.4
136.12033	6287.2
137.09627	9972.6
137.13292	6939.1
139.07576	3741.5
139.11169	5495.6
141.06923	2255.9
141.09105	6765.7
143.08574	30055.1
143.10654	25430.6
145.10106	76373.2
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146.10518	3609.5
147.08046	2979.5
147.11674	125351.4
148.12041	6192.7
149.09558	6395.4
149.13251	46691.7
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150.13615	4240.3
151.11147	14618.4
155.08479	10672.2
157.08699	5531.5
157.10124	32767.1
158.08096	10668.8
159.08447	3545.4
159.11668	83590.9
160.12041	3136.1
161.09633	5488.6
161.13232	101978.8
162.13635	6480.9
163.1118	9722.4
163.1479	28321.7
164.11569	4027.0
165.09042	2639.7
165.12729	7834.6
169.10103	22040.7
171.11681	45819.0
172.12047	4334.1
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173.13245	54179.5
174.13646	4955.2
175.11142	5736.9
175.14796	46147.6
176.15144	6709.9
177.1273	14525.3
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178.13115	6596.4
179.10687	2792.5
179.14301	4003.2
181.10107	4148.5
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184.07301	27936.0
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186.13644	5747.3
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187.14787	60533.8
188.15108	3554.5
189.09001	2361.9
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190.13077	2877.6
191.14336	6074.1
195.1162	11829.2
195.1344	2159.5
197.13249	31346.8
198.13812	2769.1
199.14801	52965.5
200.15245	5265.7
201.16357	55477.0
202.16682	13212.4
203.14349	8085.0
203.17917	13358.7
204.14644	2821.9
209.13266	11037.2
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212.15112	5205.2
213.13033	3078.8
213.16357	63716.0
215.14441	5390.6
215.1792	39011.3
216.18279	9089.9
217.15886	9172.3
217.1954	3994.4
223.14838	8374.6
225.16344	18493.0
226.16795	3494.4
227.17914	30359.2
228.18251	3150.7
229.1584	7323.5
229.19479	8699.7
230.16344	2617.9
230.19962	2925.7
231.17432	19605.9
232.17833	3303.9
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239.17944	31942.4
240.18312	2422.7
241.19501	22452.2
243.2101	6535.4
245.19048	3909.9
249.16376	4495.3
251.17978	19942.6
252.18661	2996.8
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255.17494	4122.5
255.20996	19747.4
257.19052	4582.2
257.22522	6189.3
263.17847	3659.9
265.19519	6225.9
267.21051	5299.3
269.19006	8344.6
271.20627	11146.5
277.19495	5432.9
279.21024	4455.2
281.22592	9870.9
283.20975	2762.6
283.24075	5169.3
287.19791	3110.3
291.20929	3968.4
293.22653	6739.7
295.20886	4580.9
295.24084	23561.8
297.22147	3464.7
299.23331	2968.6
305.22888	4002.5
309.22217	3824.0
313.25232	8394.5
319.23932	3336.8
321.25781	6961.2
322.25989	13987.9
323.23782	3517.1
337.25388	3471.9
339.26627	7738.4
340.27292	10509.2
347.27371	14409.3
365.28268	19954.9
379.29654	3817.7
397.30991	28025.8
415.31451	8446.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003TZ
PEPMASS=469.327576
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 74.0484; sirius atomic difference: 7C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003TZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003TZ
SCANS=2881
ADDUCT=[M+H]+
EXACTMASS=468.32027568
FORMULA=N/A
SPLASH=splash10-052s-0891300000-5da754a92495a5d8dcf2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.06331	128.0
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105.0707	86.0
107.08485	150.0
109.1019	85.0
119.08567	292.0
121.10036	109.0
129.07117	56.0
131.08389	77.0
135.08153	72.0
135.11671	108.0
145.10106	126.0
146.1073	46.0
147.11679	84.0
149.13309	66.0
153.09019	73.0
154.07729	47.0
155.0863	179.0
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160.12042	59.0
161.09729	241.0
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163.0753	139.0
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165.12718	97.0
166.07689	48.0
166.12614	51.0
167.08261	97.0
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168.09309	91.0
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170.10899	109.0
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173.09613	118.0
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177.09181	318.0
177.12756	448.0
177.16431	883.0
178.07512	53.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003U0
PEPMASS=469.329941
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 74.0507; sirius atomic difference: 7C, 6H, -1O; buddy atomic difference: 7C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003U0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003U0
SCANS=2882
ADDUCT=[M+H]+
EXACTMASS=468.32264121
FORMULA=N/A
SPLASH=splash10-0uxr-0896700000-5ccc8ce55c27604d1e17
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003U1
PEPMASS=469.330755
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 74.0516; sirius atomic difference: 7C, 6H, -1O; buddy atomic difference: 7C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003U1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003U1
SCANS=2883
ADDUCT=[M+H]+
EXACTMASS=468.32345475
FORMULA=N/A
SPLASH=splash10-0zg1-0392300000-3624cb12b6bb94d951ac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003U2
PEPMASS=469.331381
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 74.0522; sirius atomic difference: 7C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB000000003U2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003U2
SCANS=2884
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-0q2i-1960300000-879eadf669919227a208
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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439.32095	9648.7
451.32022	104493.8
469.33139	165981.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003U3
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 74.0523; sirius atomic difference: 7C, 6H, -1O; buddy atomic difference: 7C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003U3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003U3
SCANS=2885
ADDUCT=[M+H]+
EXACTMASS=468.324218749638
FORMULA=N/A
SPLASH=splash10-0ldr-1951300000-1d639631045b17297bc3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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451.0994	5352.5
451.31979	81151.6
469.14398	13854.5
469.23993	127491.7
469.33081	96570.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003U4
PEPMASS=469.334869
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 74.0557; sirius atomic difference: 6C, 6H, 2N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003U4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003U4
SCANS=2886
ADDUCT=[M+H]+
EXACTMASS=468.327568557476
FORMULA=N/A
SPLASH=splash10-052r-1940200000-cd76efdbc2bb621443c3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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471.38492	0.0
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471.40433	0.0
505.04401	0.0
505.05478	0.0
505.06555	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003U5
PEPMASS=469.344066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 74.0649; sirius atomic difference: 6C, 6H, 2N, -2O; buddy atomic difference: 6C, 6H, 2N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003U5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003U5
SCANS=2887
ADDUCT=[M+H]+
EXACTMASS=468.336765848314
FORMULA=N/A
SPLASH=splash10-0a5a-3942000000-6299d11064e2ce9bfcb4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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311.13528	5912.2
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345.14417	40036.3
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356.27313	6939.8
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415.32098	9210.2
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433.33469	5295.7
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447.3461	9799.4
448.35712	1364.3
451.327	5772.4
452.3309	1864.1
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468.28296	1922.6
469.28467	2732.2
469.34686	2573.2
470.26694	10026.1
470.33578	2485.2
471.2681	2433.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003U6
PEPMASS=469.351332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 74.0721; sirius atomic difference: 6C, 6H, 2N, -2O; buddy atomic difference: 4C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003U6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003U6
SCANS=2888
ADDUCT=[M+H]+
EXACTMASS=468.344032386325
FORMULA=N/A
SPLASH=splash10-0a5a-2932100000-65bab224f48eb95f029c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.0547	13280.4
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60.04478	1986.7
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67.05464	15777.7
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69.07024	16939.3
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73.43594	1156.0
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75.02655	2602.7
79.05428	9652.1
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81.07014	48906.7
82.07337	2520.9
83.04945	10823.8
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84.08113	1489.3
85.06495	11265.6
85.10123	1125.9
86.0688	1511.1
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91.0543	9471.8
93.06999	37549.1
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96.08902	3039.6
97.06491	8413.1
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99.04424	6956.0
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101.05973	3083.8
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107.08563	56047.3
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109.10126	71550.9
110.10448	8490.7
111.08019	11995.4
111.11687	2043.3
113.05959	1649.1
113.0963	5986.3
115.07484	2022.5
117.07015	6655.9
119.08566	34607.2
120.08916	2117.7
121.06466	8839.7
121.10114	39141.2
122.10472	2702.8
123.08061	14442.5
123.11683	19645.1
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125.09613	15177.6
126.09126	6098.0
127.07532	5412.8
127.1119	10130.1
129.06979	2910.5
129.09131	1937.9
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133.1012	37703.4
134.10458	3118.4
135.08037	10882.0
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137.0601	2552.5
137.09619	13203.9
137.13248	3116.8
139.07533	8543.5
139.11168	8388.9
140.06844	7391.2
141.09071	5506.2
143.08606	11282.7
143.10648	10944.6
144.08879	1531.1
145.10121	46712.1
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147.08006	7656.6
147.1169	35207.2
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151.07556	6571.7
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159.11699	42037.8
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161.1329	26186.7
162.13544	2629.7
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165.0914	11001.4
165.12778	5696.6
166.0862	1936.3
167.07112	1264.0
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167.14217	1614.5
169.10091	15229.2
169.1225	2364.1
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172.1208	2875.0
173.09657	1803.6
173.13251	25577.1
174.13623	2442.9
175.11211	5379.7
175.14861	19318.9
176.15074	1339.0
177.09096	3068.2
177.12776	8703.8
177.16342	2962.0
178.13097	1766.5
179.07172	1962.4
179.10678	3169.6
180.10155	6382.6
181.08655	4222.9
181.10254	5266.1
181.12253	3132.6
181.30185	1357.9
183.1032	1373.2
183.11703	12428.0
184.12119	2062.1
185.13263	25362.1
186.13599	2256.1
187.11212	5234.7
187.14827	19758.5
188.15108	1694.4
189.09021	1675.8
189.1275	10340.9
189.16351	7891.3
191.10602	11670.6
191.14267	2615.4
193.10202	1771.9
193.12184	2418.0
193.15918	1692.7
195.11772	10132.5
195.13443	1835.6
197.13269	19029.4
198.13675	1822.0
199.1113	2697.7
199.14781	29200.9
200.15227	1822.5
201.12689	2581.1
201.16367	15193.6
203.1069	1643.4
203.14334	6563.3
203.17946	5227.9
205.12212	2434.1
205.15927	5048.6
207.1183	1617.4
207.13834	2711.5
209.13347	9623.4
210.11314	2659.3
210.13509	2933.6
211.14902	15635.1
212.15208	2878.3
213.12766	2497.5
213.16415	16604.7
214.16748	5321.5
215.14398	7838.5
215.17961	10491.1
217.159	7765.8
219.13831	2726.2
221.13222	2240.7
221.1534	2602.3
223.14876	6458.5
224.1526	1918.1
225.16418	16128.8
226.16679	2230.3
227.14314	8905.6
227.17938	9876.6
229.15881	10414.8
229.19472	2149.3
230.16161	2093.6
231.13788	3126.8
231.17401	6907.6
233.15279	2692.0
235.14899	2407.9
237.16449	5975.9
239.17886	7020.1
240.18333	1817.5
241.12216	1452.3
241.15933	6495.5
241.19476	6906.9
243.17528	2556.6
243.21046	1730.3
245.15303	4812.4
245.192	1579.4
245.22035	1620.0
247.1696	6567.8
251.18062	11521.8
252.18402	5423.8
253.16104	1479.2
253.16705	1966.5
253.19472	30402.5
254.19807	10818.6
255.17328	2135.9
255.21126	13429.3
256.21396	6555.3
259.16943	3188.8
263.1788	2434.3
265.19427	6239.0
267.17474	4994.0
267.21017	3054.5
269.19009	5146.5
269.22714	2265.7
270.19281	2416.7
271.17923	1298.9
271.20575	15746.1
272.20984	4883.9
273.22028	2641.0
275.20007	1872.5
279.2092	4743.9
281.19348	2617.1
281.22604	14531.0
282.23099	1732.9
283.2059	2650.0
283.24225	5184.8
284.24399	2011.4
285.18436	6462.0
287.20358	3673.6
287.23492	1954.7
288.20325	1838.3
295.23831	1759.7
297.1861	1885.3
297.2204	7170.4
298.22491	1682.4
299.19955	4935.1
299.23666	6157.5
301.18332	1820.9
305.22714	11872.5
306.22995	2956.3
307.24191	2098.8
311.23441	2684.7
314.22311	1444.5
315.23221	2641.2
323.23758	26779.9
324.24149	5819.0
325.25253	2931.1
335.23608	5335.2
337.25327	2897.9
340.23578	2153.3
341.24728	25017.1
342.25098	5884.8
345.1821	15697.0
353.2468	8164.2
353.28522	2782.8
355.2634	3062.3
359.25891	19508.8
360.26105	2488.3
361.2901	9410.4
363.30762	2388.8
369.24115	1816.2
371.25854	8177.1
379.30005	37458.0
380.3024	11891.5
381.27386	2310.9
381.31891	12831.5
396.29691	7919.1
397.31073	56127.4
398.31546	12920.4
399.3273	19942.6
414.30737	5205.9
415.32144	44019.5
416.32678	14278.3
417.33777	6871.5
423.32742	2031.5
429.2637	19204.8
433.31622	3253.7
434.30878	8559.9
447.24323	1566.6
447.34558	13449.5
448.34744	2515.7
451.32129	8032.1
452.32272	5835.8
468.267	1694.7
469.19104	19822.7
469.27719	10374.7
469.33429	7444.9
470.19897	4029.3
470.26941	17461.6
470.33334	6108.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003U7
PEPMASS=469.353985
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 74.0748) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003U7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003U7
SCANS=2889
ADDUCT=[M+H]+
EXACTMASS=468.346684707224
FORMULA=N/A
SPLASH=splash10-0aos-2943100000-1fba92f333c7724a6555
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.07044	4655.6
57.45884	915.3
59.04946	1098.0
67.05466	8644.4
69.03394	2086.6
69.07034	14356.0
71.04958	8152.3
79.0546	5893.9
81.07011	38100.8
82.07332	1904.0
83.04948	6289.9
83.08578	11902.5
84.08075	1233.2
85.06495	9426.7
87.04408	1653.3
91.05446	5273.1
93.07004	24633.2
95.04927	2742.2
95.08566	35413.5
96.08881	1639.9
97.06493	8634.6
97.07066	1147.4
97.10141	8478.3
99.0443	2459.4
99.0806	9136.4
101.05963	2588.2
105.06989	15535.2
106.07371	1574.5
107.04939	2121.9
107.08559	31573.3
108.08908	1865.2
109.06483	5260.2
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110.10504	1705.2
111.08054	7435.8
111.1168	2261.5
113.05994	2231.1
113.09628	2794.4
115.07495	4343.9
117.06976	2141.8
119.08565	23977.0
120.08861	1159.6
121.06451	5809.1
121.10144	28706.8
122.10433	1402.1
123.08037	6321.3
123.11677	14121.1
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125.09639	13744.0
126.09048	1401.3
127.11189	6315.8
129.07063	1375.0
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131.07085	1497.6
131.08551	17200.2
132.08902	1414.1
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134.1046	2315.2
135.08093	5798.4
135.117	19367.5
137.0601	2098.6
137.09637	7500.8
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139.07524	1727.6
139.11165	5512.8
140.07001	1412.4
141.09079	4060.4
143.08528	8807.2
143.10677	11082.2
145.10141	27468.1
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147.08075	5359.5
147.11693	24817.7
148.12053	1471.6
149.0966	9475.0
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150.13618	1641.2
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151.11197	6194.1
153.0912	2217.1
155.08563	7344.8
155.10617	1709.4
157.10129	19073.6
159.10332	2436.6
159.11699	33957.0
160.12039	2312.5
161.09674	5591.9
161.13293	23991.4
162.13564	1557.1
163.11208	7226.3
163.14813	5866.2
165.12723	5482.0
167.10695	2546.4
169.10147	7890.0
169.12369	1330.3
171.11678	20183.6
173.09662	2823.3
173.1328	18797.4
174.02051	1733.0
174.13667	2270.6
175.11252	4927.1
175.14841	13299.1
177.09079	1783.6
177.12779	3153.0
177.16389	2162.0
179.10698	1415.9
180.10225	7146.0
181.08656	1895.3
181.10207	1868.6
181.12283	2222.1
183.11693	8333.0
185.13257	11188.5
186.07574	1749.9
186.13617	1599.1
187.11156	2305.7
187.14841	14228.8
189.12802	4506.5
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191.10732	19352.7
191.1432	1472.5
195.11652	4281.7
197.1324	14089.8
199.14833	21728.2
200.15173	1501.8
201.12759	2697.6
201.16411	11847.5
202.16606	1656.8
203.14445	1925.5
203.17981	7920.4
204.10773	1464.4
205.15881	1563.9
207.13872	1603.0
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211.14809	16411.3
212.15384	1238.8
213.12843	2890.8
213.16383	15296.0
214.1689	1692.2
215.14334	2686.3
215.17917	10091.0
216.1848	1360.2
217.12325	1910.5
217.15918	2309.9
219.13924	1685.1
219.17433	1964.6
221.13443	1475.2
221.1541	2210.4
223.1489	3070.7
225.16464	10899.1
227.14333	1762.1
227.17891	12493.5
228.18401	1986.7
229.15956	6108.4
229.19571	4658.1
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232.1769	1846.7
233.15364	2195.0
235.1689	1824.0
237.16422	4946.7
239.17989	6919.7
241.15889	2115.0
241.1956	7337.9
243.17493	3003.7
245.15262	1724.4
245.19029	2012.7
249.16339	2734.4
251.1804	13476.0
252.18314	3136.9
253.19548	22487.3
254.19962	8276.6
255.21097	16428.7
256.21542	2011.2
257.19073	2411.9
263.1795	2829.1
265.19614	4264.4
267.17273	1668.8
267.21228	2792.5
269.18997	8281.8
269.22867	2100.5
271.20593	14928.6
272.20828	3008.6
273.22095	5093.1
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279.20999	7529.5
280.21262	1530.2
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282.22925	5877.0
283.21255	1437.0
283.24112	9053.8
287.20142	4486.0
289.21588	1872.5
293.22482	2856.6
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297.22144	8007.9
298.22424	1379.6
299.20435	1704.2
299.23654	9168.0
300.24054	2387.3
305.22482	14398.5
306.22919	2508.5
307.24106	7048.5
308.24597	1554.6
311.23843	1484.4
313.21744	1520.6
315.23007	2611.0
323.2374	28936.7
324.24026	7269.0
325.25165	6745.1
335.27347	5259.2
341.2478	23185.2
342.25018	7429.2
345.18103	7813.8
353.28458	7350.6
354.29166	1816.1
355.26202	1713.7
359.25824	18048.5
360.26071	2412.5
360.93021	1379.6
361.28879	11695.0
362.29575	1490.0
363.30679	2646.2
377.26849	1654.1
379.30014	34595.5
380.30243	12866.3
381.31693	24756.5
396.30066	1931.8
397.31076	45507.4
398.31531	14134.2
399.28214	2263.9
399.32953	25602.4
415.32141	40641.5
416.32654	11237.6
417.29242	2987.3
417.33673	8845.5
427.24573	1910.3
429.26099	7008.9
433.32144	6346.4
447.34555	8499.5
448.34888	1545.0
451.32629	2497.8
468.28024	8651.0
469.19196	2522.7
469.29059	35997.7
470.29605	8667.8
495.00851	1461.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003U8
PEPMASS=469.348095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 74.0689; sirius atomic difference: 6C, 6H, 2N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003U8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003U8
SCANS=2890
ADDUCT=[M+H]+
EXACTMASS=468.340795301184
FORMULA=N/A
SPLASH=splash10-05mk-3932000000-e987aab5056abde360ba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.90876	1048.4
57.03432	2170.8
59.05001	8098.9
61.40888	970.5
67.05508	6061.7
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71.08652	1545.7
72.08168	5389.1
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81.07077	19593.7
82.07421	1468.9
83.05009	5288.8
83.08617	3984.2
84.08165	1756.0
85.0655	2413.1
86.04294	1180.5
86.09239	2177.7
86.09734	9312.7
91.05497	2708.2
93.07092	8941.0
95.04993	2046.1
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96.08961	1700.3
97.06593	7143.1
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99.04482	1614.0
99.08049	12481.5
101.06028	1620.2
103.03989	1746.7
105.06998	9156.9
107.05027	1255.2
107.08561	19042.8
109.0658	2510.4
109.1013	17349.5
110.07311	1863.9
111.08137	2752.2
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115.07681	23966.8
116.07201	2215.2
117.0713	1146.6
117.09245	5568.2
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119.08574	12725.9
120.08191	1650.5
121.06615	1825.3
121.1013	15161.2
123.08195	5786.6
123.11821	5599.9
124.07699	1658.3
125.06111	1865.3
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126.022	13179.2
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131.08711	7766.9
133.09248	2265.8
133.10297	13457.7
135.08153	2296.0
135.1187	11325.8
137.04765	1431.1
137.06142	1533.7
137.09799	6841.3
139.11311	1924.0
143.08725	5676.9
143.09779	1390.4
143.10802	2732.9
145.09096	2053.5
145.10124	16262.0
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147.11705	14790.9
148.12141	1329.4
149.0979	5334.4
149.13445	6829.2
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151.11319	2598.0
153.09213	1400.3
155.08687	1998.8
157.101	8630.2
159.08153	1907.2
159.11674	12218.0
160.12184	2437.7
161.0983	5520.4
161.13258	10234.5
162.13759	1563.3
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165.09343	17913.3
167.10834	1666.7
169.10306	4669.4
171.08202	1286.7
171.11916	8143.0
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175.1356	2524.5
175.15071	9645.9
177.09457	1332.1
177.12985	1500.3
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180.10446	4875.0
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183.11948	4976.5
185.13527	8098.3
187.11348	1890.0
187.15092	8063.9
189.09264	1687.9
189.12923	1694.5
189.16676	2585.8
191.10786	1681.1
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199.14946	9148.5
200.15472	1557.0
201.1292	2333.5
201.16699	11917.1
203.14531	2590.9
205.12332	1355.2
205.16119	2437.3
209.13521	1683.2
211.15146	6493.8
213.16376	9442.5
214.1701	1318.8
215.14581	4996.6
215.18233	5929.9
217.14122	1363.0
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221.15739	1928.7
223.1507	2106.5
225.1671	2382.5
229.01903	1262.9
229.1613	2384.9
231.17548	1947.9
237.16757	1924.8
241.19901	1337.4
243.17728	1560.1
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249.13162	1283.7
249.1656	2335.2
251.18378	4977.6
252.18466	1365.0
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254.20152	2749.5
255.21468	15738.1
256.21796	6252.9
259.20816	1802.5
267.21393	1593.0
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271.2099	18052.9
272.21243	2556.6
273.22491	7543.2
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281.20135	1314.5
281.22934	2657.8
283.21613	1560.2
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284.24811	4315.4
285.18716	1408.3
287.20255	2366.1
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299.20441	2128.7
299.23813	1415.5
301.15625	2805.1
301.18692	1723.0
305.22867	2278.1
311.24002	2287.3
323.24277	4554.3
325.25739	5302.1
326.26031	2426.3
327.1373	1956.6
337.25586	1999.6
341.25443	6786.0
344.17661	1527.1
345.14407	46057.7
346.14914	10357.7
351.23959	1394.9
355.2699	8076.6
359.26382	5228.1
378.15842	1327.5
379.2999	10002.1
380.30811	1500.4
381.32104	2412.7
387.26019	1524.4
397.30972	13499.3
398.32019	5461.9
415.32263	8838.0
416.33084	2693.4
429.26993	1622.4
433.33719	2893.1
447.35693	6654.1
448.35754	1867.8
450.27615	5496.3
451.27017	8241.0
451.33298	1505.2
452.27435	2412.9
452.33453	1680.8
470.33768	2080.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003U9
PEPMASS=469.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 74.0708; sirius atomic difference: 4C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003U9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003U9
SCANS=2891
ADDUCT=[M+H]+
EXACTMASS=468.3427
FORMULA=N/A
SPLASH=splash10-0zi1-2944100000-3d10681e7dc4d4cf88bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.03393	1238.3
57.07037	6390.9
59.04971	2689.2
67.05454	20556.7
67.05756	1407.3
67.37583	1170.4
69.03384	15387.1
69.07022	19291.1
71.04952	7687.7
71.08605	2850.6
71.14106	1174.9
72.08125	1999.5
79.0546	8286.0
81.06541	1626.6
81.07001	49148.5
81.07441	2560.8
82.07348	2562.5
83.04942	7188.1
83.08559	14147.3
85.06491	67788.0
85.18761	1191.5
86.06827	1303.1
86.09625	1797.3
87.04413	5325.8
91.05447	8376.5
93.06995	30375.4
95.04932	3357.7
95.08556	46209.2
96.08872	1981.2
97.06483	11699.7
97.10146	8749.7
99.04419	7921.8
99.08044	16914.1
101.05995	8273.4
105.07	18723.5
107.04948	2378.0
107.08553	49978.9
108.08902	2145.1
109.0648	12356.4
109.10117	59788.0
110.10478	5599.6
110.68107	1187.9
111.08054	13034.3
111.11713	2246.1
112.08429	1401.9
113.06004	2408.3
113.09637	9160.0
115.07539	6532.7
117.07034	7318.9
118.07314	1287.6
119.08572	27364.0
120.04433	7643.7
120.08914	2229.9
121.06487	7589.8
121.10116	43963.4
122.10479	2800.1
123.08051	12180.3
123.11684	15450.9
124.12017	2001.3
125.06022	1973.3
125.09613	50155.6
125.10454	2459.3
126.09145	4743.7
126.09982	2969.0
127.07563	1909.8
127.11173	6794.4
129.0703	1860.1
131.0856	18079.4
132.08987	1270.0
133.10117	31971.2
134.10507	2277.6
134.74245	1280.3
135.08073	8757.6
135.10287	1259.2
135.10649	1751.2
135.11667	22955.5
136.12041	2035.6
137.06049	2614.5
137.09607	10070.2
137.1328	1983.3
138.13591	1596.8
139.05058	1601.7
139.0755	7485.8
139.11201	2360.9
140.06854	9879.6
141.09135	8085.0
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144.08873	1462.5
145.10117	32537.0
146.10568	2579.7
147.08089	6318.7
147.11676	32187.4
148.07361	1613.9
148.12064	2009.5
149.06039	1628.5
149.09608	14952.7
149.13274	21087.2
151.07584	2561.8
151.11192	9842.5
153.09126	2426.9
153.12762	2590.0
155.08586	6634.6
157.10129	34201.1
158.10513	5415.4
159.0807	2704.1
159.11697	44014.5
160.12013	2432.4
161.09683	8702.9
161.13242	23372.8
162.13673	1816.3
163.11235	9303.5
163.14786	10805.6
165.09172	3170.6
165.12758	5097.9
166.08641	1707.7
167.10722	2723.1
169.10114	15412.9
170.10472	2088.1
171.11688	27646.0
172.12032	2861.1
173.09622	2546.8
173.13251	28932.0
174.13666	5790.8
175.11211	11655.2
175.14841	16112.6
177.12802	9124.2
177.1644	5805.4
179.07051	1969.8
179.08524	1344.7
179.10674	6759.1
179.14282	2757.2
180.10197	14065.0
181.08626	2949.2
181.10234	3298.1
181.12173	4621.2
183.11682	12146.5
184.00183	1474.9
185.09732	1827.2
185.13242	22119.1
185.14482	1206.7
186.13618	2880.0
187.11201	2658.0
187.14786	18819.7
189.09106	2024.6
189.12791	8721.1
189.1638	10406.5
191.10718	2361.2
191.14247	4399.1
193.08505	1601.8
193.12222	2852.5
195.11726	7105.0
195.13686	2629.2
197.0965	1767.5
197.13269	17696.4
198.13629	1723.2
199.1127	1794.3
199.14815	23566.6
200.15216	1839.6
201.12715	6879.3
201.16426	15399.3
202.08534	2266.4
203.14363	6359.6
203.18063	2728.5
204.14766	1632.9
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205.15985	2299.6
209.13283	12502.6
209.20456	1786.3
211.11456	1540.5
211.14787	18576.2
212.15201	1936.2
213.12793	3159.0
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214.16733	2501.8
215.14432	9054.7
215.18034	7986.1
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217.15916	10378.4
218.16315	2148.5
219.13834	2652.2
221.13409	2973.2
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224.15285	2172.1
225.1291	3262.8
225.16374	17015.1
226.16751	2568.7
227.14445	2624.4
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241.15897	5096.8
241.19568	5942.6
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249.16476	7075.5
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252.18544	6456.3
253.15941	1554.9
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255.17554	1713.8
255.2112	10927.9
256.21457	1942.3
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268.17853	2100.1
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272.21164	2119.8
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315.23294	8916.8
317.24799	7530.6
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335.23892	6664.2
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342.25391	8583.7
343.26389	2471.3
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353.24777	26301.0
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355.26602	5949.7
359.25797	19897.7
360.2634	1921.1
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399.29083	8408.5
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468.27365	2995.8
469.29297	80455.5
470.29755	29425.6
492.40561	2098.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003UA
PEPMASS=469.350568
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 74.0714) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UA
SCANS=2892
ADDUCT=[M+H]+
EXACTMASS=468.343267753664
FORMULA=N/A
SPLASH=splash10-066r-3952300000-e303ab193d59c7022887
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.0547	11575.4
57.03408	1498.7
57.07041	6213.3
59.04967	1700.5
67.05465	16428.6
69.03391	5202.4
69.07023	48018.7
69.12401	1222.3
70.06559	2015.1
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71.04949	7815.3
71.08594	2225.7
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86.068	1832.9
87.08086	1424.0
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99.0805	11391.9
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107.04944	1990.3
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111.08044	8027.6
111.11681	2146.9
113.05984	2433.7
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116.07082	2118.8
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120.08052	1611.4
120.08909	3176.8
121.0648	6230.1
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122.10439	2701.0
123.08041	12883.1
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125.0595	1847.2
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131.08548	15721.4
133.10117	26983.8
134.10448	1923.4
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144.08946	2170.2
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148.0743	2402.5
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157.10129	22047.7
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161.0963	7004.3
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448.34744	2565.3
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451.32928	1909.4
452.24988	16762.0
468.27863	27988.8
469.29276	162679.2
470.29526	50538.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003UB
PEPMASS=469.350446
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 74.0712; sirius atomic difference: 4C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UB
SCANS=2893
ADDUCT=[M+H]+
EXACTMASS=468.34314581
FORMULA=N/A
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BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=30.0
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SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UC
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INSTRUMENT_MODEL=Q Exactive
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471.34351	3174.6
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=30.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UD
SCANS=2895
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EXACTMASS=468.344974322654
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SPLASH=splash10-0lmm-4963100000-ef4beab31e459c6f2409
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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134.10468	2064.1
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135.11681	25398.9
136.07559	3440.8
137.0963	7544.3
139.07529	1790.3
139.11172	2606.5
141.09093	19692.9
143.0867	14239.8
143.1067	83840.5
144.10992	1838.9
145.10104	41800.1
146.1044	2583.8
147.08012	2596.4
147.11705	30427.8
148.12077	2087.0
149.09592	6106.9
149.13254	17009.0
151.11189	6421.9
155.08372	8644.4
156.07808	1667.6
157.10118	23837.8
159.11685	45639.2
160.12057	3040.9
160.13297	1874.3
161.09566	2510.8
161.13243	20369.0
162.12686	2801.1
163.11188	2626.1
163.14795	7321.5
165.09106	1687.6
165.12781	6957.0
166.0865	6510.4
167.10611	1985.1
169.10146	16415.2
169.12199	3305.8
169.13454	2326.5
171.11661	28907.0
173.09547	2071.5
173.11864	2440.3
173.13245	24740.1
174.13574	2369.3
175.1118	7221.0
175.14819	15781.4
177.11224	2727.4
177.12744	3606.9
179.14252	2661.0
180.10211	14406.2
181.08383	3801.6
181.09883	2024.1
181.12297	2222.5
183.11714	12675.5
183.14903	1612.0
185.13226	18469.8
187.11201	2223.7
187.14821	22302.1
189.12737	3156.2
189.16348	7601.9
191.14308	2526.8
194.11761	2651.1
195.11707	3492.3
195.13882	2513.4
197.13263	17214.0
197.14896	2079.1
198.13748	1747.7
199.14824	25230.3
200.1508	1865.6
201.16336	22541.2
203.09157	2889.3
207.13823	2568.1
209.13292	7528.6
211.14807	23157.1
213.14714	8736.9
213.16411	31148.9
214.16711	3603.4
215.14345	3074.1
215.17995	12780.4
217.15846	7054.9
223.14851	7491.7
225.16338	14952.9
227.17969	23573.9
229.15836	10921.5
229.19363	1785.6
231.17441	7080.5
237.16563	3509.9
239.17921	7616.9
240.40488	1887.9
241.15897	1744.9
241.19525	9328.1
243.17349	2236.9
245.18994	3122.7
247.16975	1840.9
248.17134	1779.0
249.16219	6584.0
251.17929	48686.7
252.18388	8031.7
252.21037	1805.6
253.19492	134869.2
254.19841	16808.3
255.21042	84905.3
256.21426	8819.2
265.19525	6229.6
267.21191	3129.0
269.1908	19746.3
271.1449	2420.5
271.20523	121798.6
272.20862	11595.8
273.2197	21071.6
279.20932	16044.1
281.22607	12480.4
283.24127	32240.9
284.24454	2909.9
287.20135	2629.0
289.177	7750.1
289.21609	19013.9
291.15646	2596.8
293.2247	7482.6
295.24115	31491.4
297.15796	1928.8
297.2197	14358.3
297.25235	1964.1
298.16696	9833.0
298.2215	1966.8
299.16977	3688.0
299.23401	1823.1
301.15424	15964.1
301.2518	7889.8
303.16794	7454.0
305.22595	8208.8
307.24118	3237.5
309.2572	17945.9
311.23648	13842.0
313.25104	6076.5
319.24075	6925.4
321.25717	8423.2
323.23672	3886.7
327.26819	9476.5
329.24872	3861.0
337.25137	2920.5
338.25754	2279.6
344.17075	1913.0
349.20041	15134.5
351.17645	3052.8
353.24707	3446.0
355.26324	48555.1
356.26791	19243.8
361.28894	20389.5
366.28613	1754.3
367.30164	2812.0
371.25665	3736.5
373.27283	6415.3
374.27533	2250.8
379.29944	78727.4
380.30289	10279.9
385.31067	2729.0
388.30472	7138.4
389.30981	3056.9
396.29767	2551.3
397.31021	91338.1
398.31595	11663.2
399.28741	2065.7
409.21948	22609.2
409.29767	2351.4
410.22385	2029.0
411.20062	2718.4
415.32095	36303.9
416.3262	3765.8
422.24557	2195.6
433.33505	12866.8
447.24246	2711.5
447.34702	15041.0
448.35025	3805.1
451.34274	8463.3
465.24875	1961.5
468.25183	2142.8
468.31442	7753.3
469.24146	74495.3
469.31531	15377.4
470.24597	10340.4
470.31143	3556.7
473.69635	2062.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003UE
PEPMASS=469.353785
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 74.0746; sirius atomic difference: -3C, 8H, 5N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UE
SCANS=2896
ADDUCT=[M+H]+
EXACTMASS=468.346484957925
FORMULA=N/A
SPLASH=splash10-1000-4942000000-7885be7c5a3ab3ae22bb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.29063	901.7
53.83147	890.5
54.14354	952.5
54.17644	965.3
54.60507	960.5
54.96165	1216.0
55.05487	6523.8
55.20932	895.5
55.2475	948.6
55.6648	1157.0
56.23019	954.4
57.03415	2755.1
57.07047	2869.3
57.47056	1058.2
65.0741	1077.3
66.08716	1227.7
67.05468	8278.1
69.0339	3445.5
69.0703	51420.4
70.06553	4124.2
70.07369	2252.9
70.19311	1106.0
71.04955	5854.9
71.51041	1077.9
72.08116	18110.0
73.06516	3617.1
73.08434	1623.5
74.09679	1495.2
75.04439	1743.9
79.0545	5675.6
81.07014	25886.1
83.04939	4854.5
83.08582	4436.2
84.04459	6646.7
84.08106	5797.0
85.02862	2059.7
85.06496	6453.7
86.09661	16784.4
87.08066	4849.1
87.09994	1647.0
91.0543	2926.0
93.07004	17318.3
94.55603	1144.8
95.04926	6122.4
95.08563	25160.2
96.08896	1389.8
97.06498	21465.8
97.1013	6052.1
99.04419	4331.3
99.08064	8236.5
100.17506	1215.5
101.05981	3754.0
101.07121	7470.8
103.03922	1363.7
105.06997	12573.8
106.93156	1196.7
107.04938	1625.9
107.08566	22659.6
108.0888	1999.9
109.06494	6797.5
109.10133	24442.7
110.10468	3079.4
111.04424	1509.7
111.08064	7345.9
113.05985	2020.2
113.09634	2467.2
115.07552	51253.9
116.07086	9765.8
116.07896	3512.2
117.07014	1632.6
119.08576	15437.5
120.08082	2091.8
120.08908	1971.3
120.44693	1225.4
121.06483	7510.6
121.10136	15082.4
121.18541	1401.7
123.04419	20463.0
123.08051	6109.7
123.11684	6658.4
124.04762	2249.4
124.08421	1376.5
125.06008	1666.4
125.09634	12557.5
126.02203	4776.5
127.0756	3538.6
127.11182	3578.0
128.11537	2037.5
129.09135	3134.1
131.08577	9447.6
133.09691	2486.7
133.10135	17274.9
134.10475	1464.1
135.08076	5378.4
135.11687	10069.1
136.12038	1974.5
137.05988	3360.9
137.09636	5316.5
137.13257	3120.8
139.07553	3606.0
139.11194	4721.7
141.0914	1972.8
143.08572	7559.0
143.09042	1289.3
143.10675	8427.1
145.10143	21298.1
146.11778	8673.0
147.08067	3088.9
147.11702	15805.7
148.12083	1663.4
149.05992	4908.1
149.09634	11206.5
149.13272	7317.3
151.07552	2377.4
151.11198	3340.7
151.14784	1233.8
153.09129	2589.8
153.22653	1236.8
155.08585	3777.3
155.1068	1942.7
157.10144	8657.0
158.11783	3607.7
159.0808	3109.9
159.09195	3227.8
159.11713	16412.8
160.12041	2419.5
161.09631	3845.8
161.13266	9944.8
162.1358	2540.3
163.11201	4716.2
163.14864	2993.5
165.0912	11064.8
165.12785	2158.9
167.10695	3233.6
169.10149	7295.1
171.117	9683.1
173.13271	9241.9
175.1122	3808.0
175.14824	4719.1
177.09126	1872.5
177.12776	2123.7
178.88518	1189.2
179.1066	1976.2
183.11725	5616.7
184.07353	1745.3
185.13277	6475.4
187.11186	3182.2
187.1483	5692.6
189.12752	6410.8
189.16373	2091.7
191.10686	3623.9
191.14317	2303.7
193.08635	1387.0
197.13214	5282.8
198.14899	14812.9
199.11151	1723.3
199.14809	9811.9
201.12776	1887.6
201.16391	6067.6
203.10748	1557.8
205.12251	4624.9
209.118	1577.0
209.13286	4925.1
211.14848	8190.2
212.15135	1912.6
213.16444	6898.0
215.14316	2231.8
215.17987	2573.6
217.1595	1712.5
223.14865	3808.2
225.16388	6288.6
226.14415	1392.8
227.12811	2236.5
227.17926	7781.3
228.18353	1680.2
229.15862	1461.8
231.13797	1862.1
231.17474	2853.0
233.11598	1891.5
233.15413	1638.6
235.14769	1625.3
237.16342	1612.5
239.1796	2491.7
241.19583	2541.5
243.17195	1892.6
245.15404	1760.1
245.18889	2333.3
247.16922	2516.1
251.1799	7530.9
253.19531	35016.1
254.1989	10104.8
255.21118	48762.2
256.21466	9728.4
261.12457	1618.5
265.19574	2980.6
267.21097	2549.5
269.19046	4001.0
271.20596	35653.3
272.2095	8858.5
273.2222	11027.1
274.22498	2918.3
279.21124	2386.9
281.22696	4465.7
282.23013	1788.0
283.24258	12303.4
284.24564	4985.2
287.20035	1557.9
289.2164	4456.4
293.22723	1660.4
297.22162	3815.6
298.22522	2821.6
299.23703	1714.9
301.25311	4331.0
303.05038	92865.1
304.05396	19439.2
305.05679	2038.0
305.22696	1865.0
307.24173	2778.4
311.23718	4318.8
312.24051	2435.5
323.23773	2012.3
341.24841	1629.2
353.24799	7652.1
354.20367	1960.6
361.28915	5802.9
371.25778	7408.1
372.26099	1719.5
379.29999	21131.5
380.30353	5805.1
389.26865	4080.6
397.31116	15563.5
398.31406	4579.2
407.28006	2482.4
414.30789	1918.3
415.32104	6033.9
416.32397	1856.5
433.3335	3446.3
469.11346	11084.3
469.28906	1678.6
469.33826	2451.3
470.11603	3419.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003UF
PEPMASS=469.3674
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 74.0882; sirius atomic difference: 8C, 10H, -2O; buddy atomic difference: 8C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UF
SCANS=2897
ADDUCT=[M+H]+
EXACTMASS=468.360099918229
FORMULA=N/A
SPLASH=splash10-0abi-3931200000-ba630768f25a36dde5e9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.26513	3357.0
53.03915	4225.4
55.01849	6937.4
55.05489	57486.3
57.06754	6094.1
57.07055	95623.1
58.07413	3344.4
59.04974	26603.0
60.04508	42226.1
60.37644	3232.0
61.54945	3260.2
67.05486	70796.7
69.03399	4687.0
69.07049	236912.1
70.07362	13090.5
71.04591	3180.4
71.04975	37723.8
71.08609	27845.3
71.8606	3029.5
73.0652	8189.6
74.09698	197033.6
74.10394	3732.6
79.0548	34812.8
81.06508	6938.4
81.0704	147982.5
82.07377	7592.3
83.04934	10789.7
83.08037	6452.0
83.08601	123939.0
84.08938	8354.8
85.06529	16274.6
85.10167	19997.8
89.05993	11751.4
90.06357	3456.6
91.05488	24374.3
93.06388	5908.8
93.07034	108254.6
94.07354	8109.9
95.04915	10124.8
95.08591	294110.3
96.08934	22829.8
97.06491	29228.3
97.10159	64805.3
99.08076	52778.2
100.08453	4323.7
103.0756	11057.4
104.70606	3400.3
105.06276	4356.2
105.0702	64913.2
106.07346	4871.2
107.04924	7955.2
107.0775	7077.5
107.08584	214113.3
108.08919	18778.0
109.06518	21555.7
109.10143	270168.7
109.11359	5120.4
110.10456	22327.8
111.08067	34512.9
111.11694	28245.3
113.09609	20788.0
117.07024	16767.8
119.08569	126944.7
119.09374	2282.3
119.09534	3508.8
120.08861	14741.0
121.05547	6007.1
121.06496	89667.9
121.10128	196004.2
122.06795	5467.5
122.10419	19465.7
123.08072	30877.5
123.11691	111980.8
124.12025	11579.7
125.08568	8905.6
125.09612	148363.2
125.13258	30989.9
126.09935	15057.2
127.11172	40048.3
128.1145	4427.1
129.06967	9339.5
131.08557	45269.9
132.08879	4031.6
133.1011	124439.9
134.10417	12007.6
135.07979	17385.0
135.11682	257176.0
135.12663	2760.7
136.12024	27533.8
137.05945	6903.7
137.09619	21524.8
137.13245	44877.6
138.13611	5946.1
139.11176	46254.5
140.11517	4573.0
142.07678	4454.1
143.08548	48694.6
144.08902	4285.1
145.0882	5139.8
145.10118	102569.9
146.10504	9228.5
147.07985	14618.4
147.11679	99296.3
148.12013	13160.8
149.09612	27121.4
149.11966	6115.5
149.13248	98867.0
150.13551	13048.4
150.70319	3957.8
151.11168	35064.7
151.14868	15759.9
152.1149	4511.0
153.08966	3917.0
153.12698	20636.7
155.08553	43974.5
156.08974	11374.1
157.0865	6695.6
157.10117	147584.8
157.12251	5383.5
158.10481	13367.9
158.20093	3758.3
159.11676	142481.3
160.12053	19917.3
161.0963	17794.1
161.1172	4797.1
161.13246	116905.8
162.1357	12798.7
163.11169	37335.2
163.14815	75610.6
164.11523	5881.1
164.15102	10437.5
165.09146	5906.8
165.11542	3294.4
165.12741	34249.2
165.1635	5561.9
167.14278	14326.1
169.10114	22032.3
171.11674	214197.5
172.12054	24906.7
173.09644	25919.2
173.13237	106306.1
174.13586	16236.3
175.11205	39055.9
175.12746	5221.0
175.13077	5246.1
175.14801	65224.4
176.11572	5180.1
176.15025	8985.8
177.12733	50917.4
177.16367	68513.9
178.13054	4120.3
178.1665	8432.8
179.14282	29154.1
181.10081	8378.2
183.11678	44294.7
183.38441	4029.9
184.12025	8256.4
185.09496	4981.7
185.1324	60446.1
186.13576	9256.8
187.11124	12501.4
187.13037	5647.0
187.14796	72329.9
188.15184	9393.4
189.12682	21375.9
189.16389	39434.4
190.16667	7417.3
191.14308	17251.2
191.179	23631.7
193.12079	3404.2
193.15865	30049.4
193.30812	3668.7
195.11671	19798.7
196.12109	4638.3
197.13264	75937.8
198.1357	7585.8
199.11351	4273.3
199.14809	81694.9
200.1515	15471.4
201.12672	13915.3
201.16364	55238.1
202.16664	9721.4
203.14328	19129.8
203.17897	17645.4
204.14627	4882.8
205.15878	61449.8
205.19444	5545.9
205.68874	3978.7
206.16098	9121.7
207.11665	5770.5
209.13213	23526.1
211.14783	42074.3
212.15184	7090.7
213.12753	5758.8
213.16354	44324.5
214.16742	7108.6
215.14333	31032.9
215.17908	56700.7
216.14619	4379.5
216.18251	11605.3
216.86339	21203.2
216.88957	11074.5
217.1588	24394.0
217.19456	15268.5
218.1627	4704.5
219.1736	12535.8
219.20923	4031.0
221.13223	8436.3
223.14767	19445.8
225.1637	27640.9
226.1669	4452.3
227.14232	8213.5
227.17903	39561.0
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229.15794	14320.7
229.19479	37940.7
230.19797	9152.1
231.17363	14942.8
231.20969	7676.7
232.17566	4855.9
233.18839	5297.3
235.14723	9469.2
237.16368	16536.6
238.16782	4264.6
239.1443	4322.8
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239.30568	4722.3
240.18385	8341.7
241.15875	9369.8
241.19421	60573.3
242.19791	13947.5
243.17375	12864.4
243.21039	21380.4
244.17677	5415.4
245.18942	24741.5
245.21811	4607.7
246.192	5104.2
249.16318	42922.5
250.16737	16451.7
251.17918	45226.1
252.18301	11230.9
253.1947	44047.2
254.1978	12543.0
255.1788	6295.8
255.21014	42632.4
256.21423	9981.7
257.18896	28145.5
257.22485	10291.0
259.20697	21542.8
260.20825	6290.3
261.21814	4249.4
263.17773	4988.7
265.19308	14546.7
267.17346	17562.9
267.20981	25168.4
268.21408	6999.1
269.18872	22313.0
269.22534	15409.9
270.19284	5255.1
271.2056	23601.9
272.2084	5648.3
273.21939	18593.5
274.22321	4507.4
275.19992	5823.3
275.27234	11775.0
277.19379	5178.0
279.21002	9955.4
281.19205	7765.3
281.2258	19945.7
282.22855	5906.1
283.20526	14301.6
283.23895	6425.0
285.2211	20642.7
287.19891	9099.7
287.23395	5459.7
289.21484	10334.7
289.28891	8208.5
291.20956	9326.1
293.22607	10059.9
295.20609	8027.5
295.24164	13267.5
297.22125	19070.4
297.25339	4486.1
298.2226	5698.9
299.23874	22866.4
300.23853	5815.3
301.21518	11433.4
303.23401	5628.4
303.26898	10970.8
303.30807	4649.0
303.34259	7394.8
305.22461	13021.5
307.24155	11533.6
309.21887	11543.8
309.2558	5754.4
311.23764	18984.3
313.2525	32131.5
314.25735	5689.3
315.22894	8486.6
319.2388	7057.8
321.25739	5846.6
323.19351	5057.7
323.23666	138860.2
323.27118	4007.9
324.23972	39054.6
325.25058	19657.3
326.25479	5917.6
327.23166	12672.2
333.25781	4590.5
337.25034	17633.9
339.26865	7473.4
341.2449	10750.0
342.25043	6137.7
343.26071	3944.9
349.25122	14023.4
350.25195	4366.4
351.26639	11692.6
353.2417	5032.4
353.28452	5611.8
355.26086	7768.2
363.26733	20824.7
364.26999	4652.1
365.28278	19609.9
366.28381	7920.4
367.25421	5821.4
367.30368	20677.8
375.25543	5770.1
375.30466	62799.5
376.30746	19517.8
377.32486	22791.5
379.29733	14902.3
380.30222	5539.2
381.27747	43494.0
382.28049	12767.3
393.31253	158629.7
394.31583	58831.0
395.33325	48791.7
396.33282	12067.8
401.3186	7337.6
409.30789	187442.5
410.31189	63364.8
411.31607	162870.4
411.37222	25457.5
412.31992	47861.2
419.33017	109900.0
420.33337	37587.4
428.38641	4772.3
437.34113	169198.9
437.41058	6133.6
438.28107	4854.5
438.34454	64613.9
439.34833	9715.0
451.358	40298.2
452.35934	11518.4
469.30399	16861.4
469.36725	35647.3
470.20755	8070.1
470.40436	59964.2
471.26794	3661.0
471.34348	7826.6
471.41101	18000.8
472.1991	4486.2
472.31818	18500.9
472.39838	4626.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003UG
PEPMASS=469.367472
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 74.0883; sirius atomic difference: 8C, 10H, -2O; buddy atomic difference: 8C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UG
SCANS=2898
ADDUCT=[M+H]+
EXACTMASS=468.360172113364
FORMULA=N/A
SPLASH=splash10-059t-2931100000-6155856aaae18d9ad90b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.96667	9311.8
55.01863	15600.4
55.05495	102509.4
57.03442	13952.8
57.07059	114155.3
59.04981	66667.1
60.04511	16767.4
67.05486	154479.3
68.05817	11011.8
69.03415	28672.7
69.07053	466702.7
69.07393	7158.1
70.07381	33687.8
71.04972	105780.5
71.08626	25887.3
73.06528	17503.1
74.09702	423722.1
74.10179	21423.6
75.10012	10950.0
79.05471	87070.1
81.07043	405443.6
81.07484	6337.7
82.07367	29094.8
83.04945	46623.4
83.08601	145618.2
85.06537	79352.9
85.10175	14603.0
87.08075	36516.7
91.05466	79553.2
93.07037	285012.0
94.07348	18029.2
95.04977	57805.9
95.08597	669882.1
95.09167	14588.2
96.08901	53935.9
97.06536	85969.8
97.10168	88187.1
99.04434	16780.5
99.08082	143559.6
105.07018	225119.3
105.09125	30666.1
106.07355	27042.5
107.04931	41331.8
107.08582	487587.8
107.09224	10853.8
108.08957	53855.0
109.06517	91390.5
109.10146	712555.1
109.10822	12178.4
110.10481	56617.4
111.04452	14442.3
111.08084	115839.2
111.11679	48304.9
113.09641	50851.0
115.07507	13082.2
117.07021	61778.9
119.08576	348258.9
120.08904	28302.7
121.02891	15038.0
121.06508	60002.1
121.10139	441445.5
121.10912	8718.1
122.10461	47666.7
123.08051	101450.5
123.10725	21227.9
123.11698	334370.2
123.12724	15965.8
124.11994	28910.2
125.0599	19351.7
125.09622	323312.3
125.10703	12384.5
125.13216	11513.7
126.09948	31722.5
127.07549	29782.4
127.11175	85429.0
129.06993	26948.5
131.08557	176010.0
132.08954	12162.3
133.06473	31084.3
133.10118	603484.7
134.10464	79354.2
135.04097	12084.4
135.0804	72170.5
135.1169	432451.3
136.12039	49090.5
137.05997	19902.1
137.09602	102794.0
137.13239	146743.8
137.95868	9523.2
138.13625	16054.1
139.07544	30985.7
139.11169	91535.3
140.11464	13552.6
141.09079	18482.3
143.08571	108357.1
144.08952	16051.6
145.06523	19117.0
145.10129	261287.4
146.10468	30794.7
147.08049	91354.7
147.11685	327343.9
147.12683	6092.9
148.12025	33903.0
149.02332	748162.1
149.05957	17782.8
149.09625	262179.4
149.10938	23199.7
149.13261	207427.7
150.02641	95894.9
150.09923	34407.3
150.1362	20634.9
151.0751	24571.8
151.11179	142009.9
151.14798	17829.2
152.11482	29144.1
153.05409	11101.9
153.09084	34097.8
153.12717	41363.6
155.08528	50153.0
155.10645	14971.3
157.10126	141231.5
158.10529	22631.7
159.08099	44752.9
159.11681	330881.4
160.08357	11330.0
160.12039	38361.8
161.09601	80906.7
161.13264	273408.6
162.13583	33675.4
163.11208	136425.2
163.14809	133477.5
164.11522	15239.2
164.15289	20135.8
165.09079	32383.9
165.12692	80823.1
166.13039	12659.8
167.03403	23344.6
167.08559	13482.9
167.10648	44185.9
167.14308	29263.4
169.10115	81053.2
169.12157	13034.5
171.08067	24234.1
171.10054	15643.9
171.11674	195047.5
171.49861	10015.7
172.12065	32768.9
173.09683	52405.1
173.13248	390929.9
173.14949	15871.4
174.10048	10250.5
174.13562	75163.1
175.11215	94837.4
175.14836	171037.0
176.11501	12160.9
176.15178	18820.0
177.09111	42920.8
177.12749	124221.6
177.16374	138801.4
178.13023	16201.4
178.16693	15288.3
179.10645	26033.6
179.14333	59834.3
181.10229	20971.1
181.1214	18224.3
183.10107	13780.9
183.11681	85099.3
184.1217	20265.2
185.09592	24130.8
185.13228	196972.0
186.1355	30623.7
187.11168	90084.8
187.14818	204294.3
188.11481	14760.9
188.15102	34190.3
189.09099	19514.4
189.12747	95035.9
189.16321	132647.8
190.13142	24659.2
190.16763	12889.8
191.10619	17971.0
191.14302	76868.9
191.17909	46661.1
193.12161	32889.6
193.15941	50154.7
195.11696	43783.7
196.12094	15525.1
197.09654	16498.4
197.13231	115653.6
198.1369	18652.6
199.07556	26387.0
199.11217	33353.5
199.14792	167227.5
200.1162	9883.1
200.15164	20611.8
201.12888	63003.6
201.16354	138631.0
202.13139	11315.1
202.16687	25191.9
203.1064	29688.1
203.14331	69483.9
203.17935	41963.4
204.14516	10996.5
205.12195	26800.7
205.15871	141323.6
206.16183	22524.6
207.11757	24491.7
207.13785	13716.4
207.17445	22664.6
209.09683	10685.7
209.13368	49898.6
210.13622	11400.0
211.11211	18971.6
211.1479	105606.3
212.15247	25325.4
213.12692	41288.4
213.16368	115673.0
214.16716	18118.1
215.10765	14657.8
215.14355	94012.6
215.17918	92206.0
216.14743	12393.0
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217.08525	64288.4
217.12267	25757.6
217.15915	58832.2
217.1949	23063.6
218.09006	12646.6
218.16202	19887.1
219.13815	22899.1
219.1738	39758.9
221.15312	16360.1
223.14832	54537.2
224.15416	13441.7
224.41425	18960.8
225.12724	23588.8
225.16429	85083.5
226.16667	18897.7
227.14287	51936.8
227.17952	104240.1
228.18422	13043.0
229.12187	19127.4
229.15813	56180.0
229.19537	58658.4
230.19775	12703.0
231.13795	20860.4
231.17389	53086.5
233.15311	27751.3
233.19054	24043.1
235.09607	135431.0
235.16969	23309.6
236.09955	34635.7
237.16483	64821.6
239.14223	16188.7
239.17987	78833.1
240.1823	10861.9
241.15836	30968.3
241.1949	144190.6
242.19774	21680.5
243.17421	82734.7
243.2101	45686.5
244.17873	17075.3
245.15511	20128.4
245.19019	65053.0
246.19272	19758.0
247.09529	24425.1
247.17064	19638.0
249.16408	19397.3
251.14314	14738.7
251.17877	46583.5
252.18341	12543.8
253.16389	15353.5
253.19496	105687.9
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255.14223	14015.9
255.17462	35862.8
255.21039	114133.4
256.21378	23459.5
257.12061	11298.1
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257.22281	20108.7
258.19363	14006.1
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265.16058	12733.8
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269.2222	20546.4
271.17233	20188.9
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275.20239	19128.6
279.21048	28890.3
281.15582	18075.1
281.18958	34932.1
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281.25787	12219.9
282.19443	19917.7
282.23026	13544.6
283.20468	47356.3
285.18503	33671.1
285.22058	47410.2
287.16492	14389.4
287.20007	15615.3
289.21774	15558.7
293.22751	22044.2
295.20584	23889.4
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297.18521	19632.4
297.21951	53142.8
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301.18069	15627.5
301.21585	26928.7
303.19604	17247.6
305.2262	24963.4
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307.24121	19852.4
309.22119	38408.9
311.23657	27172.4
313.21548	18533.8
313.25192	56599.5
315.19528	22139.6
315.23209	32915.1
317.21292	28531.3
321.16989	145885.8
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322.17264	30761.4
323.23685	213233.8
323.2774	19809.9
324.24097	59895.1
325.21561	14116.7
325.25336	23542.7
327.23068	27668.4
333.25647	13253.1
337.2525	19392.7
338.25635	14255.7
339.23114	25977.6
341.24481	16136.7
349.25223	23150.8
351.26779	20168.5
357.20245	41263.4
359.22031	16485.4
363.26761	45199.7
364.26938	15145.2
365.2847	42091.5
366.28964	13951.7
377.32434	25264.0
379.29892	24700.5
381.27789	36019.4
383.11371	26850.4
387.30457	23434.7
391.29813	16582.9
393.31641	138437.9
394.3186	56453.6
395.33401	75296.2
396.33441	19236.6
405.31763	93240.2
406.3222	22761.8
407.29068	22284.2
409.31088	330461.5
410.31537	99836.1
419.33069	148985.2
420.33664	48516.9
423.33057	54468.1
424.32745	35056.7
425.30057	22427.3
433.30869	23139.2
437.34058	251881.9
438.34418	108397.8
439.34354	12253.1
451.31335	50318.5
453.33157	34892.2
454.34079	14585.4
469.27905	76494.4
469.34088	84372.7
470.33551	54612.3
471.19461	38079.9
471.24384	70070.8
471.31921	96917.3
472.25613	15077.2
472.34262	22717.0
473.26761	108565.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003UH
PEPMASS=471.309996
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 76.0308; sirius atomic difference: 4C, 6H; buddy atomic difference: 6C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UH
SCANS=2899
ADDUCT=[M+H]+
EXACTMASS=470.3026957
FORMULA=N/A
SPLASH=splash10-00di-0643900000-8ce1e0e3262c72ca6fe7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.27099	19.0
79.05228	34.0
81.07004	48.0
83.04897	31.0
83.09525	34.0
84.08125	23.0
95.08575	45.0
99.07846	22.0
107.0848	24.0
109.07798	20.0
109.10398	92.0
111.03266	17.0
113.11212	27.0
115.0431	36.0
115.06686	25.0
116.05782	25.0
119.08719	81.0
120.08219	27.0
121.09898	50.0
123.02271	29.0
123.08694	16.0
123.11455	33.0
123.85657	30.0
128.05168	16.0
128.07077	46.0
130.06543	36.0
130.08696	22.0
131.07713	44.0
133.09859	97.0
134.05733	19.0
135.02275	21.0
135.07925	28.0
135.11363	45.0
136.07648	26.0
137.13147	35.0
138.09457	27.0
139.07355	53.0
139.11374	20.0
140.07303	28.0
141.79854	19.0
142.02467	24.0
142.07352	33.0
142.12187	41.0
143.04936	22.0
143.08104	39.0
143.10446	57.0
145.07048	23.0
145.10374	110.0
147.07957	46.0
147.11595	72.0
148.10706	26.0
149.06126	30.0
149.13399	24.0
150.0576	26.0
151.10745	26.0
152.07574	24.0
153.06712	21.0
155.10524	16.0
156.09138	23.0
157.10095	33.0
157.5235	11.0
158.06143	23.0
158.11755	145.0
159.09352	39.0
159.1152	43.0
160.11821	70.0
161.13274	134.0
163.11131	19.0
163.14627	57.0
163.50853	20.0
165.09314	29.0
167.0876	35.0
168.04671	13.0
169.09651	41.0
171.11993	46.0
172.03973	18.0
172.66089	16.0
173.13196	97.0
173.39366	12.0
174.13319	24.0
175.09015	25.0
175.14671	106.0
176.15472	38.0
177.12505	25.0
180.09167	86.0
182.10007	20.0
182.18752	23.0
182.44501	24.0
183.07808	23.0
183.11777	19.0
185.0901	17.0
185.13046	62.0
186.0755	34.0
187.14694	109.0
188.8181	27.0
189.12198	31.0
189.16322	79.0
190.16994	19.0
191.17728	37.0
192.15147	26.0
193.15529	20.0
194.12679	15.0
194.15935	19.0
195.12129	23.0
196.12027	22.0
197.12718	38.0
197.18495	16.0
198.06062	19.0
198.18181	28.0
199.14888	90.0
200.03542	26.0
200.08302	30.0
200.69078	35.0
201.09402	46.0
201.15994	101.0
202.12178	31.0
203.14433	69.0
205.05632	35.0
205.11952	21.0
207.17572	17.0
212.08766	22.0
213.12076	47.0
213.15923	21.0
214.17584	27.0
216.14661	16.0
217.08693	19.0
217.12392	53.0
217.1552	16.0
218.16299	22.0
219.13467	57.0
219.17407	40.0
221.19231	16.0
222.12039	25.0
225.14688	16.0
226.09537	19.0
226.17017	26.0
226.23474	20.0
227.17741	37.0
229.11861	45.0
229.15442	86.0
229.20236	16.0
232.13031	44.0
233.15274	62.0
235.16887	21.0
237.1696	36.0
239.12279	19.0
240.11018	34.0
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END IONS

BEGIN IONS
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PEPMASS=471.343387
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 76.0642; sirius atomic difference: 2C, 8H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UI
SCANS=2900
ADDUCT=[M+H]+
EXACTMASS=470.33608723
FORMULA=N/A
SPLASH=splash10-00di-0353900000-d7a22dab10096d626ef2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1976.17444	20.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 76.0657; sirius atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UJ
SCANS=2901
ADDUCT=[M+H]+
EXACTMASS=470.33760062
FORMULA=N/A
SPLASH=splash10-1159-0593500000-4e9ffb5f377e7b98fc4d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003UK
PEPMASS=471.345454
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 76.0663; sirius atomic difference: 2C, 8H, 2N, 1O; buddy atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UK
SCANS=2902
ADDUCT=[M+H]+
EXACTMASS=470.3381543
FORMULA=N/A
SPLASH=splash10-00di-0552900000-b2396dddf1958e828dbe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003UL
PEPMASS=471.346627
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 76.0674; sirius atomic difference: 1C, 8H, 4N; buddy atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UL
SCANS=2903
ADDUCT=[M+H]+
EXACTMASS=470.33932745
FORMULA=N/A
SPLASH=splash10-0fk9-0463900000-535f340c3b9041d759e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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133.10114	50085.3
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137.13252	54867.9
139.0748	7097.7
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145.06474	7556.2
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147.0804	26384.2
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149.05998	20450.0
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149.13217	20171.9
151.07529	9302.6
151.11165	15774.2
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153.05414	4872.9
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157.0652	5018.9
157.10117	32487.1
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183.11624	22639.4
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185.13239	35474.9
187.11194	28679.7
187.14777	22973.2
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191.10701	9594.5
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199.14789	37030.4
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261.18613	11837.1
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281.19043	15673.5
281.22559	7130.0
283.1713	4721.5
283.20712	12215.3
285.18585	11801.3
285.2204	5760.6
287.17044	3870.2
287.20139	6773.7
295.20486	7261.6
297.18616	13804.0
297.2197	6038.6
299.20178	47587.0
299.23703	10554.6
301.18582	4654.4
301.21613	18681.8
303.19781	4445.4
303.23309	5157.3
305.22641	5436.7
309.18777	4603.0
309.22342	9553.3
311.20093	5948.5
311.23871	3859.3
313.21793	10321.9
315.1604	4040.7
315.19736	4762.9
315.23404	4760.4
317.21753	10418.0
323.20145	9326.5
323.23798	6073.0
325.21616	6876.7
327.23184	36432.5
329.21088	8813.2
329.25015	11559.9
331.2251	20517.7
335.23663	23890.7
337.21951	6992.8
339.23273	6306.8
341.24908	11448.7
345.24561	12165.0
351.23166	7422.3
353.24716	48614.0
355.26437	6841.1
365.24756	5418.0
371.26028	9698.6
393.27542	4561.1
393.32025	6286.4
401.27069	4049.0
407.33395	9815.4
411.32837	6323.4
417.31912	15467.0
425.34265	25598.0
429.33701	5663.4
435.32642	47544.8
443.35126	8605.2
447.3476	4445.2
453.33636	169628.6
471.27927	16517.3
471.34912	164005.8
496.22464	3557.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003UO
PEPMASS=472.327321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 77.0481; sirius atomic difference: -2C, 3H, 7N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UO
SCANS=2906
ADDUCT=[M+H]+
EXACTMASS=471.3200215
FORMULA=N/A
SPLASH=splash10-00di-0553900000-bd94c68f6195997dfbfc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08435	27.0
85.02625	21.0
88.04337	19.0
89.02273	12.0
95.08525	56.0
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117.06846	18.0
118.04017	19.0
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121.04997	30.0
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125.0956	13.0
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128.02422	29.0
129.09532	33.0
129.98877	25.0
130.05162	24.0
131.08224	51.0
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133.06651	47.0
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142.07616	26.0
143.08583	39.0
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145.05051	23.0
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149.09624	27.0
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157.08133	25.0
159.1189	14.0
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162.00484	36.0
163.11411	57.0
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166.07826	25.0
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1073.46167	11.0
1970.00854	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003UP
PEPMASS=473.289395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 78.0102; sirius atomic difference: 5C, 2H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UP
SCANS=2907
ADDUCT=[M+H]+
EXACTMASS=472.28209471877904
FORMULA=N/A
SPLASH=splash10-00lv-3920000000-246ea8ff74da0135d59a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.21566	1110.5
53.16646	1320.6
55.01831	8351.5
55.05476	12061.2
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67.05453	45735.5
69.03378	25291.4
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71.04955	10974.5
73.02866	6456.6
73.20565	1978.6
74.09665	3300.2
79.05431	39609.3
79.05859	1953.5
81.03358	27676.9
81.06528	1997.6
81.07001	54612.4
83.04922	9614.6
83.08566	8316.7
84.95921	1325.1
85.02844	34078.7
85.06494	3393.2
87.04414	2175.9
91.05418	45955.4
93.06985	57710.5
95.04916	17248.1
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96.0889	1701.9
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97.0647	10914.0
97.10099	2071.0
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103.03908	7419.0
103.05396	1787.7
105.0698	45531.6
105.07614	2676.5
107.04921	8603.8
107.08543	36780.8
108.08868	2012.6
109.02847	7787.8
109.06477	14952.7
109.10116	23462.7
111.04387	8355.0
111.08064	2567.4
113.05967	3246.7
115.03904	2561.5
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269.19022	1811.4
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291.21017	8993.1
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323.23459	2506.5
327.23172	2883.6
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335.23669	3444.2
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343.19553	1962.0
353.24948	5646.3
365.24649	1620.1
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395.25745	1890.4
401.2478	3487.9
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437.26865	12445.6
438.27219	3107.8
447.34393	10713.0
455.27863	19809.4
456.39407	1501.9
473.29013	36747.7
474.28781	7007.6
474.35934	14150.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003UQ
PEPMASS=473.323792
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 78.0446; sirius atomic difference: 6C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UQ
SCANS=2908
ADDUCT=[M+H]+
EXACTMASS=472.3164915
FORMULA=N/A
SPLASH=splash10-052r-0792400000-5e49f6e8dfb5bdf3218e
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
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476.27179	46.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003UR
PEPMASS=473.32659
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 78.0474; sirius atomic difference: 6C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UR
SCANS=2909
ADDUCT=[M+H]+
EXACTMASS=472.319290287069
FORMULA=N/A
SPLASH=splash10-0a5a-2941100000-21e929621daaf22ac671
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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473.28107	20853.0
473.36099	99699.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003US
PEPMASS=473.326055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 78.0469; sirius atomic difference: 6C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003US
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003US
SCANS=2910
ADDUCT=[M+H]+
EXACTMASS=472.31875517
FORMULA=N/A
SPLASH=splash10-0f72-0951100000-0995af89783555f56b62
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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473.32935	191.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003UT
PEPMASS=473.360731
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 78.0815; sirius atomic difference: 7C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UT
SCANS=2911
ADDUCT=[M+H]+
EXACTMASS=472.35343072
FORMULA=N/A
SPLASH=splash10-0gbl-1973400000-01e4df2de5a944be5f08
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UW
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397.85342	1613.9
424.5658	1311.6
501.25531	1227.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003UX
PEPMASS=474.253306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 78.9741; sirius atomic difference: 3C, -2H, 1Cl, 3N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UX
SCANS=2915
ADDUCT=[M+H]+
EXACTMASS=473.246006165997
FORMULA=N/A
SPLASH=splash10-052g-2924000000-d0129a2c59d3e4b9db04
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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54.54992	998.7
55.01834	1992.5
55.05367	1296.0
55.05481	7175.4
57.03407	2643.4
57.07029	2487.6
59.04961	3119.7
67.04742	1153.1
67.0547	6945.3
67.71738	1668.6
69.03388	1759.4
69.07026	9649.1
70.06559	3218.5
71.04952	6316.0
72.08117	1505.2
79.05457	6618.4
81.07012	30221.5
81.54294	1131.7
83.04936	5757.8
83.08578	7297.7
84.04463	2998.6
84.08109	1709.3
85.0285	2253.1
85.06493	7367.3
85.16238	1238.1
86.09664	4745.8
87.0442	1599.0
91.05431	6231.0
91.8911	3122.2
93.07	24322.6
93.52065	1146.2
95.04922	6002.0
95.08562	32851.4
95.11783	1192.0
96.08866	1954.1
97.06494	7519.5
97.10129	6782.1
99.04414	2834.3
99.08056	5691.9
100.08749	1295.9
101.05976	1967.7
102.05516	1766.0
105.06996	14803.4
107.04938	2242.0
107.08562	26620.3
108.0889	2133.1
108.12178	1094.0
108.2397	1133.2
109.06512	6901.2
109.10131	32709.4
110.10468	2950.6
111.04417	2007.2
111.08072	6350.6
111.11695	2286.3
112.73803	1307.7
113.09629	4322.4
116.07085	3477.7
117.07001	2850.5
118.0863	1974.2
119.06647	1207.5
119.08576	14162.9
120.06557	2884.3
120.08088	3642.9
120.08894	2977.6
120.81017	1362.7
121.06494	5160.7
121.10134	32509.5
122.08588	1430.7
122.10482	1537.1
123.0806	11973.6
123.11706	11533.7
125.05981	2441.6
125.09631	10596.2
126.02213	5159.6
126.09956	1991.6
127.07565	1659.8
127.11185	8152.1
128.85663	1221.9
130.05008	5887.2
130.06551	1567.6
131.08141	1364.2
131.08568	9398.0
131.19299	1427.5
133.10143	22009.6
134.10452	2456.2
135.08063	8639.3
135.117	23238.3
136.1203	2402.9
137.0601	3602.4
137.09631	8186.6
137.13269	2984.8
139.07564	2493.4
139.11182	4670.4
140.11472	1382.0
141.09111	8728.1
143.08583	3153.9
143.1068	11679.4
144.08092	2533.6
145.10141	16895.9
146.10411	1617.9
147.08076	2293.5
147.11687	21315.9
147.12224	1420.3
148.06067	2485.5
148.65005	1399.8
149.09636	79702.8
149.13266	16019.8
150.09976	5577.0
151.07555	7491.1
151.11192	6959.1
153.09132	2146.2
153.12791	2298.4
155.08563	2194.2
155.1068	5634.0
157.08629	1707.0
157.10149	7431.3
159.08043	1976.3
159.10193	5731.1
159.11702	17591.8
160.12044	3582.7
161.09651	3906.0
161.13271	18396.4
163.07562	4000.5
163.11208	9551.9
163.14848	8245.0
165.0546	1656.9
165.09131	10935.5
165.12781	2455.4
166.08672	3547.1
166.0945	1450.6
167.07059	9146.6
167.10704	6623.9
168.26942	1275.1
169.1015	1334.0
171.11693	8075.4
172.12013	1867.7
173.0965	3049.8
173.13274	10618.6
175.07509	1724.5
175.11195	11843.5
175.14819	12370.4
177.05463	2082.5
177.12752	3559.7
177.16402	3665.9
178.13066	1547.5
179.10686	1941.2
179.14349	1475.8
181.08591	1836.9
181.12238	6848.2
183.11731	3443.6
185.09613	1584.8
185.13261	6786.6
186.13594	1736.6
187.11197	5925.1
187.1481	7915.0
189.09093	2984.0
189.11337	1621.7
189.12758	43498.1
189.16397	6305.0
190.131	4298.0
191.0701	1453.3
191.10683	13066.8
191.14313	1977.1
193.1228	3290.0
193.15916	1994.7
195.117	2627.8
195.13835	2640.1
197.13246	6691.7
199.06654	1403.8
199.112	2128.3
199.1483	12032.0
201.09122	1837.7
201.12759	7106.7
201.16406	10060.4
203.10675	2214.7
203.14339	11650.7
203.17958	3068.0
205.12274	5360.6
205.15921	3113.4
207.10182	3720.7
207.13809	6451.6
209.133	2312.7
209.15402	2555.2
211.14821	3700.2
213.12787	2398.2
213.1638	6436.1
215.14314	5626.8
215.17953	11346.6
217.12245	2608.0
217.15915	4429.9
217.98029	1368.3
219.1384	2883.1
220.09676	2522.2
221.09972	1193.3
221.15375	3803.8
223.14803	1979.3
224.15282	1479.6
225.16396	5273.0
227.14342	2945.7
227.17973	4609.8
228.04819	1990.8
229.05568	3830.3
229.1236	1900.0
229.15926	4592.3
229.19539	4488.1
231.1384	2545.9
231.1747	2468.5
233.15398	5556.3
235.16943	2764.5
239.17966	2254.4
241.1591	1319.2
241.19487	2511.2
243.17459	3394.9
243.21152	1468.5
245.1541	3210.8
245.19058	1807.0
247.16925	6429.8
249.18484	3328.1
251.13948	1585.8
251.17888	1943.2
253.19528	1771.1
255.17514	2271.1
257.19083	3057.9
259.16962	2041.4
261.1853	5188.7
265.1954	2749.6
267.17422	2524.7
267.2117	3368.3
269.19012	2347.5
271.13339	1736.6
271.20636	2072.1
273.18597	1727.1
275.20132	1453.7
277.21634	6294.3
279.21161	1317.3
281.15009	3585.1
281.1911	2004.3
281.22702	5824.5
283.24246	18957.7
287.20032	3524.4
293.09225	2036.3
295.22665	2907.7
295.24249	4140.1
297.25885	1625.0
305.22687	4273.8
307.24243	17578.2
313.25314	3286.0
323.23737	18834.1
324.24094	5660.5
325.25317	56922.3
325.26956	1263.7
341.24792	54522.0
342.25131	16704.1
342.37811	1414.1
343.242	3115.7
343.26367	119709.4
343.28534	2506.3
352.11853	2847.3
359.25861	56566.1
360.26212	14436.6
361.27475	10522.0
376.28363	2375.0
394.29507	4881.9
421.31	1649.4
430.18701	1439.1
431.27893	2019.4
432.28006	13363.3
433.28372	1797.1
439.3204	1685.9
459.81537	1424.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003UY
PEPMASS=475.343395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 80.0642; sirius atomic difference: 6C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003UY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UY
SCANS=2916
ADDUCT=[M+H]+
EXACTMASS=474.3360951
FORMULA=N/A
SPLASH=splash10-0abj-0762900000-8435363a1f2ac694a435
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.06664	30.0
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91.0542	55.0
93.06995	84.0
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120.51511	15.0
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121.10166	57.0
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123.08026	26.0
123.11829	49.0
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131.08574	20.0
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133.07961	27.0
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150.13152	20.0
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003UZ
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003V0
PEPMASS=476.373909
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 81.0947; sirius atomic difference: 6C, 11H, 1N, -2O; buddy atomic difference: 6C, 11H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003V1
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CHARGE=1
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COLLISION_ENERGY=35.0
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB000000003V1
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SCANS=2919
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MS2_EXPLAINED_INTENSITY=N/A
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69.03432	9984.4
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81.07059	272361.4
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305.22754	24711.2
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309.22104	23340.6
309.25748	11124.4
311.23706	22610.2
313.21652	5577.1
315.19833	6347.7
315.23196	68604.6
317.2128	26034.0
319.2431	19565.6
321.25787	15344.8
323.2384	27573.9
325.2529	15571.1
327.23248	5348.5
331.24258	27147.5
333.25931	4181.4
335.23779	5029.4
335.27423	5514.4
337.25259	12983.4
345.255	19709.6
349.25375	5870.0
349.29166	4749.9
351.26932	6206.6
353.24765	19684.3
358.26633	6362.3
359.2739	20285.5
361.28796	5714.6
363.26852	20157.2
367.26572	22374.1
373.28897	20377.7
377.28146	5592.3
381.27939	20738.6
386.29788	17679.0
391.26035	9393.5
391.3367	169884.7
395.29538	5101.6
401.26727	6506.9
401.32047	210854.9
405.28217	10472.0
409.26917	4760.5
409.34866	11807.2
419.33185	81971.1
423.32776	15900.7
433.311	119124.1
435.3302	4349.0
436.3378	5873.5
437.34314	11853.9
446.31842	19773.7
451.36069	296148.2
461.27072	30134.5
461.34091	282758.1
461.40823	4631.7
479.35202	142227.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003V2
PEPMASS=479.389316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=48.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 84.1101; sirius atomic difference: 4C, 12H, 4N, -2O; buddy atomic difference: 10C, 12H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003V2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003V2
SCANS=2920
ADDUCT=[M+H]+
EXACTMASS=478.38201592
FORMULA=N/A
SPLASH=splash10-01sr-3953500000-ea1c8afb1fa434bd0b38
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1977.73413	40.0
1986.98462	33.0
END IONS

BEGIN IONS
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PEPMASS=480.277431
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 84.9982; sirius atomic difference: 1C, -1H, 3N, 2O; buddy atomic difference: 3C, 3H, 1N, 1S); spectral match to CCMSLIB00011429942, (((3a,7a,12b)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003V3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003V3
SCANS=2921
ADDUCT=[M+H]+
EXACTMASS=479.270130771495
FORMULA=N/A
SPLASH=splash10-0fb9-1942100000-ea87480404b6b970595d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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55.05483	2152.4
60.62553	1134.8
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74.09714	1716.4
76.03982	7139.1
79.05457	1293.2
81.07023	11872.6
83.04966	1433.3
84.08114	1471.7
85.06519	3016.1
86.09669	2591.8
91.29096	1326.8
92.65981	2403.7
93.07018	5393.7
95.08569	13810.5
99.08038	1690.4
105.07022	6724.7
107.08569	16713.8
108.01188	1457.0
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109.06483	2261.4
109.1013	10558.2
111.04382	1510.2
111.08071	1612.6
113.09552	1275.2
113.67854	1235.9
116.07087	1803.6
116.52393	1358.8
119.0852	7077.5
121.06518	1844.0
121.10114	16699.4
122.02706	2812.1
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125.09634	5566.2
126.02187	103598.3
131.08551	5956.5
132.07648	2013.5
133.10089	13068.5
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156.07666	1624.0
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159.11653	15538.5
161.09599	3024.7
161.13237	19758.8
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169.10074	1487.5
171.11639	2758.9
173.09584	2169.6
173.13196	7246.1
175.11169	7901.3
175.14793	16277.7
177.05476	5253.1
177.12701	1321.4
183.11629	2034.7
185.1321	8984.5
187.11133	3215.5
187.14728	9473.2
189.12717	3250.4
189.16415	13790.4
190.08675	1993.9
195.1163	2969.9
196.02762	11767.7
197.13211	3019.2
199.11189	1679.5
199.14822	15260.4
201.12874	1732.4
201.16356	23804.9
203.14365	2558.0
203.17888	10712.0
208.06342	10861.4
209.13261	5069.8
211.14767	3202.6
213.12756	2532.5
213.16377	13691.5
215.17871	18034.6
219.17467	1715.1
223.14711	1479.5
224.05939	9544.7
225.1633	5504.8
227.14268	9160.4
227.17926	9051.5
229.15814	5850.0
241.15779	2549.1
241.19537	5880.1
243.17365	2416.4
251.06978	1563.0
253.19418	2258.2
255.21037	19438.7
257.22379	2013.1
260.09506	1825.1
262.07315	1706.9
263.17825	6695.3
264.0907	2847.8
269.18893	1756.2
274.10931	11434.8
278.10571	2075.9
279.20987	1676.3
281.19061	2939.9
281.22592	2909.9
285.25677	2364.2
293.21011	1945.1
295.24295	15172.0
297.22348	2022.9
298.11081	1749.4
299.23822	2938.4
305.22562	2240.6
309.25717	22540.0
313.21405	1651.2
313.25052	1706.7
319.24112	14174.7
323.23642	9255.1
327.26849	3104.4
335.23672	1676.9
337.25174	49034.8
341.24658	2154.1
351.23453	1602.1
355.26105	5547.5
366.1655	1569.7
368.18686	1732.5
416.3136	2341.2
425.35172	6456.7
444.26797	1597.5
444.36871	1975.6
447.35233	1609.2
461.36957	2739.2
462.26685	25083.7
462.37695	3052.2
479.38388	11790.2
480.26682	12732.7
480.38708	7018.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003V4
PEPMASS=480.310353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 85.0312; sirius atomic difference: -3C, 3H, 5N, 3O; buddy atomic difference: 7C, 3H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003V4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003V4
SCANS=2922
ADDUCT=[M+H]+
EXACTMASS=479.30305319
FORMULA=N/A
SPLASH=splash10-004i-0988300000-0861859e45e2d5fb01ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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50.28833	308.0
75.61745	132.0
77.98648	228.0
91.04991	244.0
93.07151	212.0
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98.97461	124.0
103.80386	184.0
103.92918	120.0
105.07628	252.0
107.08405	196.0
109.1029	404.0
110.05847	348.0
111.08193	204.0
111.0968	236.0
112.07085	200.0
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BEGIN IONS
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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519.21387	15.0
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554.19135	24.0
555.25494	14.0
558.23407	19.0
563.22577	22.0
592.28448	23.0
748.3924	24.0
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=30.0
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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PUBMED=N/A
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462.94138	2907.4
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482.28012	7705.2
482.34531	14150.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003V8
PEPMASS=482.348057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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SMILES=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003V8
SCANS=2926
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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383.29437	18919.4
393.27759	20113.4
411.28897	76774.4
429.29971	15882.3
482.34637	18812.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003V9
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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215.14326	11181.8
215.17871	1680.9
217.05452	1474.3
221.13625	1494.9
223.14857	2763.5
225.16438	7944.7
227.14375	6791.3
227.17984	3181.3
229.15948	6825.7
239.18059	1883.0
249.16374	5642.7
253.15958	1444.9
253.19461	1534.2
255.21016	2002.4
263.1785	10706.3
267.17563	1827.7
271.24408	1422.4
274.11069	2058.3
279.21091	9209.3
281.19223	4293.0
281.22623	34791.7
281.25421	2145.5
282.23077	2398.7
295.20932	2336.2
295.24191	13026.9
299.23666	15750.1
300.12677	1405.6
305.22662	30367.1
313.25192	6685.7
323.23697	74504.8
324.24057	11787.3
341.24872	38362.2
342.25034	2732.8
359.25879	8545.4
387.53003	1446.2
447.34906	5808.7
448.25131	20293.8
449.25546	2793.7
466.26263	66053.0
467.26544	9955.2
484.27841	7299.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VA
PEPMASS=484.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 89.0008; sirius atomic difference: 4C, -1H, 3N; buddy atomic difference: 4C, -1H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VA
SCANS=2928
ADDUCT=[M+H]+
EXACTMASS=483.2727
FORMULA=N/A
SPLASH=splash10-00bi-6911100000-74d8b7853133878dad64
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05478	1285.4
56.04995	1651.5
67.05476	1619.7
69.07014	2390.9
70.06549	33359.8
72.08112	40130.2
74.06031	2031.0
75.81136	1196.6
84.04465	7708.4
84.08098	10608.2
86.09657	63683.8
87.05543	1337.5
87.10004	1558.8
88.03967	1932.8
95.08533	2370.2
101.07123	2571.4
102.05508	5209.8
104.05256	1498.0
105.06982	1554.6
107.08565	2343.1
109.10133	2706.1
110.0715	9393.5
116.07064	1460.1
117.06967	1462.9
118.08624	2170.6
119.08624	1464.8
120.08092	15630.9
121.10107	2128.6
126.02213	84843.4
129.06589	1681.9
129.10226	30860.8
130.04964	1580.9
130.08633	1614.8
130.10593	1374.8
131.08644	1727.6
136.0757	2198.7
143.11815	1621.4
144.73904	1378.4
145.1008	1965.0
147.07718	3077.2
147.11653	2468.2
155.11879	1665.3
156.077	1761.5
157.09871	9248.9
157.1337	1461.5
159.09163	1716.3
159.11684	10173.8
161.13196	2351.9
171.11432	1327.7
173.13158	2216.2
175.14755	1494.9
183.1492	3302.1
185.13091	1609.9
187.10785	7193.6
199.14848	5917.1
199.18024	2901.7
201.1635	1546.7
212.10301	2190.9
213.12877	1630.0
214.11919	5110.8
227.14125	1518.8
227.17757	5996.0
229.15372	1316.7
245.18726	1516.4
279.21109	1689.9
281.19354	3709.5
281.2265	10814.7
295.24261	5219.1
299.2374	3003.9
305.22653	6698.8
323.23627	18270.2
328.10321	1412.8
341.24921	11061.0
359.25955	5213.4
448.25162	6696.1
466.2634	27243.0
467.26425	3063.9
484.19525	1515.3
484.28482	2534.2
650.77924	1524.7
691.05707	1372.2
934.48566	1612.4
967.67853	1614.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VB
PEPMASS=484.273254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 88.9941); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VB
SCANS=2929
ADDUCT=[M+H]+
EXACTMASS=483.265954048472
FORMULA=N/A
SPLASH=splash10-00g0-7921100000-9a5379cdc3021cbcb701
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.58348	1168.3
55.05477	5990.3
56.04997	3131.4
60.04491	1676.4
60.2746	1237.0
64.72019	1090.0
67.05466	2383.0
69.0338	1537.6
69.07024	2969.6
70.06551	100925.3
71.06902	2208.0
72.08111	56071.7
73.0844	2243.9
74.06026	6213.2
81.06995	2902.7
83.08567	1616.4
84.04462	14664.9
84.08104	20011.1
84.44476	1402.6
86.09658	192478.0
87.05563	4879.5
87.09996	7077.3
88.03963	2082.3
92.57987	1250.6
93.07047	2038.2
95.08563	10549.2
98.05988	1467.3
101.0712	6209.4
102.05511	11098.4
104.053	5828.2
105.06994	7001.5
107.04922	1800.7
107.0856	5590.4
108.01147	1854.6
109.10144	10736.1
109.10802	1581.4
110.0714	13768.1
114.83962	1375.8
115.08624	2860.0
116.07086	2561.1
119.08562	2394.1
120.08086	35274.3
121.08413	2240.3
121.10136	8489.2
126.0221	178299.0
126.0547	2452.0
127.08666	1891.4
129.1024	24671.9
130.05002	6630.8
130.06488	2342.5
130.08618	2018.2
131.08569	6136.6
132.08128	1957.9
132.10204	2246.6
133.10117	6568.7
135.11696	2192.8
136.07578	7882.2
141.10217	1687.7
143.11818	5954.6
145.1013	1667.1
147.07645	2124.4
147.11638	7745.5
149.13235	1861.3
155.08214	12473.0
156.07704	2552.0
157.10109	7612.1
157.13438	2214.3
159.07858	1936.1
159.09175	7980.5
159.11758	19616.8
161.13255	10226.1
163.11266	1784.2
169.09793	3202.0
169.13301	2023.2
171.11574	3242.9
173.13292	10312.9
175.1116	1700.6
175.14873	1846.8
177.12694	1834.4
179.10582	1950.6
183.11517	2296.7
183.14934	6245.4
185.13243	8902.5
185.1647	2808.8
186.1241	1812.0
187.14751	1732.0
195.11525	3045.8
197.13113	8583.0
199.11057	3040.3
199.14893	10381.9
199.18079	27474.9
200.14091	2036.4
200.18443	1811.8
201.12488	5910.8
201.16368	7724.6
203.14449	1884.5
209.13219	2274.1
211.14645	6216.3
213.16385	6110.5
215.14128	8470.6
217.13524	2364.3
217.15833	1844.9
227.14246	2738.1
227.17628	22775.3
229.15741	3075.6
232.16573	2311.0
239.17813	2163.8
243.13498	1496.7
243.17146	2977.9
249.16287	2342.6
263.18005	2576.9
269.19058	1542.0
279.21045	7232.4
281.19409	3695.5
281.22653	18373.1
284.1236	6023.7
295.24182	9165.3
296.24838	1584.9
296.46973	1575.7
299.23718	7185.6
305.22458	11702.8
314.68466	1631.8
323.23685	46540.0
324.24023	2404.7
341.24786	23811.1
359.25867	9146.3
370.22791	2157.5
448.25409	9992.3
460.67197	1495.3
466.26273	43606.7
467.26523	2117.4
483.26117	1950.0
484.2746	3324.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VC
PEPMASS=484.271679
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 88.9925); potential ISF/adduct/isotope; spectral match to CCMSLIB00005465628, "2-((3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VC
SCANS=2930
ADDUCT=[M+H]+
EXACTMASS=483.26437933
FORMULA=N/A
SPLASH=splash10-0ac0-0589100000-f9fc4c8d9d09fb94ec6d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.05016	88.0
95.0872	2173.0
95.19735	79.0
96.07124	84.0
96.08876	335.0
97.0648	497.0
97.10475	95.0
99.91117	67.0
103.05801	68.0
104.44331	90.0
105.00915	66.0
105.03583	87.0
105.0719	2387.0
106.07469	357.0
107.08627	3195.0
108.01042	279.0
108.06773	68.0
108.0911	351.0
108.36485	66.0
108.79453	66.0
109.01781	76.0
109.06859	306.0
109.10235	1886.0
110.00912	126.0
110.07009	66.0
110.10992	201.0
111.01479	71.0
111.08372	1616.0
111.11447	130.0
111.42484	65.0
112.07782	86.0
113.08913	174.0
113.10913	74.0
115.03711	86.0
115.05132	107.0
117.07022	990.0
117.19833	65.0
119.05495	190.0
119.0863	4270.0
120.09119	479.0
121.06734	236.0
121.10284	3300.0
121.72033	70.0
122.10628	607.0
123.07812	432.0
123.11936	1284.0
125.0966	351.0
125.9732	184.0
126.02383	6414.0
126.08914	89.0
127.02291	405.0
127.11814	70.0
128.02174	525.0
128.05157	90.0
128.11375	65.0
129.0453	73.0
129.06813	296.0
130.07877	96.0
131.0533	66.0
131.08734	2680.0
131.18701	69.0
132.06818	113.0
132.09378	279.0
132.66551	81.0
133.10182	3746.0
133.13643	69.0
133.96764	74.0
134.10507	328.0
134.94559	94.0
135.04704	286.0
135.08232	1943.0
135.11809	3794.0
136.06778	105.0
136.08408	244.0
136.11926	389.0
136.91785	85.0
136.97937	72.0
137.09711	1144.0
137.12848	270.0
137.99068	72.0
138.05559	67.0
138.09444	180.0
139.01349	70.0
139.07826	302.0
139.10986	68.0
140.10379	106.0
141.03859	95.0
141.07106	352.0
141.12779	81.0
142.0817	148.0
143.08777	3105.0
144.09236	425.0
145.05008	122.0
145.1019	4413.0
146.07616	83.0
146.10472	545.0
147.07869	347.0
147.11827	6154.0
148.12198	769.0
149.09366	738.0
149.13408	3341.0
150.10677	100.0
150.13986	322.0
151.01543	72.0
151.11368	1900.0
151.1496	377.0
152.01091	99.0
152.11465	235.0
152.1933	67.0
152.98975	79.0
153.08919	504.0
154.09389	193.0
155.00421	73.0
155.08525	930.0
155.20868	89.0
156.09142	114.0
157.10172	3817.0
158.10555	460.0
158.8521	108.0
159.04121	69.0
159.11778	6359.0
160.12045	817.0
160.29594	72.0
161.04562	76.0
161.09653	1699.0
161.13336	4309.0
162.05997	83.0
162.10986	142.0
162.13725	743.0
163.06924	96.0
163.11464	1855.0
163.14899	1774.0
164.04449	85.0
164.11211	278.0
164.15166	232.0
165.0894	119.0
165.1277	463.0
165.16574	136.0
167.09473	202.0
168.02402	123.0
168.1122	66.0
169.10149	1638.0
170.10667	361.0
171.1172	5723.0
172.07741	132.0
172.1243	812.0
173.09906	572.0
173.13354	5377.0
174.10324	135.0
174.13326	560.0
175.11333	1620.0
175.14948	3007.0
176.03519	81.0
176.1201	354.0
176.15108	361.0
177.12682	1315.0
177.16609	904.0
178.05402	369.0
178.13087	280.0
178.16718	75.0
179.08482	91.0
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180.10194	103.0
181.0621	83.0
181.10112	534.0
182.10764	238.0
183.03995	71.0
183.07892	176.0
183.11627	1997.0
184.12061	333.0
184.91223	77.0
185.13261	7210.0
186.10205	84.0
186.13828	1916.0
187.06236	129.0
187.14865	7103.0
188.08315	100.0
188.12109	221.0
188.15176	688.0
189.12779	2110.0
189.16364	2897.0
190.13225	702.0
190.16486	323.0
191.10936	198.0
191.14445	1233.0
191.1819	371.0
192.14835	310.0
192.29857	69.0
193.03458	71.0
193.11029	203.0
193.15056	442.0
194.04697	484.0
195.11678	1567.0
196.0233	152.0
196.12206	405.0
197.00066	106.0
197.13264	3818.0
198.08981	72.0
198.13606	420.0
198.67769	80.0
199.14821	9052.0
200.15259	1938.0
201.12758	3679.0
201.16365	4140.0
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210.06354	189.0
210.09425	111.0
210.13928	370.0
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1940.41016	97.0
1954.29346	69.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VD
PEPMASS=484.271096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 88.9919; sirius atomic difference: 4C, -1H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VD
SCANS=2931
ADDUCT=[M+H]+
EXACTMASS=483.26379638
FORMULA=N/A
SPLASH=splash10-00lr-0567910000-6e9bce6ed8249d28895f
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1045.05896	11.0
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1391.81519	19.0
1621.95569	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VE
PEPMASS=484.271622
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VE
SCANS=2932
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SPLASH=splash10-00di-0349200000-a373ef361ff702ff4ac8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.2062	1274.4
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105.0707	1909.0
107.08596	6858.1
109.10137	3098.4
117.06978	2105.8
117.70788	1088.8
119.08606	6957.9
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121.10052	2328.5
121.20296	1346.4
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169.10242	1555.7
171.1161	3030.9
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175.1496	1741.1
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199.14842	9458.9
201.12755	2628.2
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223.14731	1307.3
225.16203	2519.9
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229.15948	11079.0
241.15913	15520.3
249.16304	2663.2
251.17824	2107.6
253.15686	1781.3
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254.2038	15422.4
255.17442	2961.1
255.20921	8968.5
263.17871	2801.7
267.17569	6733.6
269.19168	3108.0
279.21027	6726.7
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295.24084	3113.4
299.23581	1617.4
305.22522	56950.8
306.229	1817.7
323.23572	361283.9
324.24057	11758.1
341.24475	6432.9
395.29285	2115.1
413.30533	1845.2
430.24118	12943.2
431.3176	1804.5
448.18463	2692.2
448.24783	104555.4
483.36087	1932.8
484.30914	18531.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VF
PEPMASS=484.271995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 88.9928) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VF
SCANS=2933
ADDUCT=[M+H]+
EXACTMASS=483.264694747923
FORMULA=N/A
SPLASH=splash10-0092-3963100000-55163e3d882d0ad61cdc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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116.0707	2164.3
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155.08522	2015.7
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185.13127	11493.6
187.14699	3086.7
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197.13293	3161.2
199.14857	17133.3
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447.34891	1913.1
448.24814	28250.3
466.25641	11435.9
484.28943	12554.2
END IONS

BEGIN IONS
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248.0959	4612.3
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338.20413	2692.8
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411.28067	2445.4
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436.25293	2086.5
438.22995	2579.0
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439.27588	3338.2
440.30798	20655.1
448.24725	71852.3
466.29086	33673.9
483.29025	4075.0
484.2186	12838.5
484.29944	626852.6
485.30066	13359.7
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VI
PEPMASS=484.27273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 88.9935); spectral match to CCMSLIB00005465628, "2-((3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VI
SCANS=2936
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-00fv-0795100000-e1e166a49282ab722820
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=484.27922
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 89.0) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VJ
SCANS=2937
ADDUCT=[M+H]+
EXACTMASS=483.27192049
FORMULA=N/A
SPLASH=splash10-003i-0987600000-8473bad5809a1553882d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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1350.39526	208.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VK
PEPMASS=484.279527
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 89.0003; sirius atomic difference: 4C, -1H, 3N; buddy atomic difference: 4C, -1H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VK
SCANS=2938
ADDUCT=[M+H]+
EXACTMASS=483.27222745234
FORMULA=N/A
SPLASH=splash10-0aor-2988400000-e052a252ff0d1e59c0f3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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483.29523	5726.1
484.18912	4403.2
484.30142	104601.8
485.19275	5272.6
485.30328	32205.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VL
PEPMASS=484.300016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 89.0208; sirius atomic difference: 1C, 3H, 3N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VL
SCANS=2939
ADDUCT=[M+H]+
EXACTMASS=483.292716410393
FORMULA=N/A
SPLASH=splash10-001i-0400900000-f5abae5a6f047e973524
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.49093	1331.1
53.80887	14605.3
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438.29532	176635.9
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440.31131	33653.0
448.24973	26575.2
466.29199	40906.9
466.71118	2023.8
484.30118	1204553.0
485.30338	43231.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VM
PEPMASS=484.300711
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 89.0215; sirius atomic difference: 1C, 3H, 3N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VM
SCANS=2940
ADDUCT=[M+H]+
EXACTMASS=483.293411490048
FORMULA=N/A
SPLASH=splash10-001i-0511900000-d1b5ca7b91ea59bf4058
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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52.59096	1357.2
53.80895	11286.7
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95.06062	11036.7
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105.06991	1539.4
107.08577	3558.2
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110.07146	69835.4
111.081	1340.7
111.11585	1678.0
112.0871	22045.2
113.07117	1957.6
116.07057	1664.1
119.08548	2358.7
121.10126	9692.0
123.0801	2758.9
125.0956	1549.4
126.0219	202428.7
131.08545	2165.6
133.1012	7195.9
135.11662	3445.9
137.06026	1653.8
137.09628	2337.6
139.11157	6981.6
140.06847	2167.6
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439.28668	8224.2
440.31155	27776.4
448.24878	30843.6
466.29343	116205.0
467.28384	1963.9
484.15118	5912.3
484.3013	737922.5
485.29962	23675.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VN
PEPMASS=485.241402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VN
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VO
PEPMASS=485.276371
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 89.9972) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VO
SCANS=2942
ADDUCT=[M+H]+
EXACTMASS=484.26907061
FORMULA=N/A
SPLASH=splash10-01dr-0565910000-2dc38b9680b4906efa96
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VP
PEPMASS=485.32205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 90.0428; sirius atomic difference: 2C, 6H, 2N, 2O; buddy atomic difference: 2C, 6H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VP
SCANS=2943
ADDUCT=[M+H]+
EXACTMASS=484.31474958
FORMULA=N/A
SPLASH=splash10-015i-0795800000-e20b19bb37fc9f5d0d3b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1822.4165	20.0
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1875.53845	20.0
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1886.68787	20.0
1942.43994	20.0
1964.4165	20.0
1970.46606	20.0
1976.66626	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VQ
PEPMASS=485.326182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 90.047; sirius atomic difference: 7C, 6H); spectral match to CCMSLIB00000853724, NCGC00347703-02_C30H44O5_Lup-20(29)-ene-27,28-dioic acid, 3-oxo-, (5xi,9xi,18xi)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VQ
SCANS=2944
ADDUCT=[M+H]+
EXACTMASS=484.318882152253
FORMULA=N/A
SPLASH=splash10-0abj-2952100000-6bb458b264885f3e1b0f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05495	11438.8
57.0706	1578.1
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81.07049	10543.6
83.08591	20183.0
91.05481	1457.0
93.07021	8015.4
95.08595	37270.6
97.10133	1518.0
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105.07006	5375.2
107.08577	19401.9
109.1015	34064.2
110.10479	2705.0
111.08082	5415.8
113.09621	6702.5
119.08562	20565.2
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121.10133	21590.6
123.11705	9323.3
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131.08557	5532.5
133.10133	15179.0
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135.11685	12955.4
137.13287	2374.6
139.112	3134.2
143.08522	5400.2
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147.11668	13286.7
149.09604	2428.4
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150.91101	1388.7
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157.10158	5597.9
159.08095	1892.6
159.11682	13365.8
161.13246	12309.8
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165.12743	9091.6
169.10153	2205.1
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175.14796	13768.5
177.12724	3205.5
177.16379	11754.9
179.14284	2160.3
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187.14815	31233.3
188.15157	5779.7
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192.14627	2564.7
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199.14836	8706.3
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206.16249	2822.8
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209.13272	1907.9
211.14764	3416.7
213.12762	1499.8
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215.14288	17107.7
215.17964	6509.8
216.14702	1506.4
217.1591	5998.3
219.13763	1707.3
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221.15465	2150.7
225.16365	3394.7
227.17943	7551.3
229.15958	1745.8
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233.15414	9803.5
237.16269	5331.2
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245.15276	1717.7
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265.19409	7048.7
266.05984	1298.3
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293.22617	7202.0
297.22034	8711.2
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307.20651	2100.7
309.22116	1715.1
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311.23654	5783.2
313.21625	8949.7
319.24225	2127.0
323.23782	2134.9
325.21375	1813.4
325.25681	1466.6
327.23117	9589.1
337.21732	1639.4
339.23279	10811.3
351.23273	3107.7
353.24603	1597.5
355.22739	2017.9
357.24271	8548.3
358.24484	1533.7
375.30652	12619.1
376.30765	4916.8
377.32135	1565.5
385.23593	2016.3
385.28613	2332.1
393.19226	1442.6
393.3158	26192.3
394.32156	2992.7
395.98294	1525.6
397.12164	2673.7
403.29797	10888.8
421.30997	27553.1
422.31476	8088.0
423.32681	2040.4
449.3038	6785.8
457.12393	1610.9
467.31958	13668.1
468.3179	3146.2
484.36319	2744.5
485.3244	6376.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VR
PEPMASS=486.33
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 91.0508; sirius atomic difference: 7C, 7H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VR
SCANS=2945
ADDUCT=[M+H]+
EXACTMASS=485.3227
FORMULA=N/A
SPLASH=splash10-0a4i-2952100000-9bfa610240a4f7a015f3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.0393	1938.6
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71.04961	2738.7
74.78548	1604.5
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93.07018	20608.6
95.08586	84354.3
96.08936	8741.4
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99.08073	11622.5
105.06982	15142.8
107.07927	3235.0
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109.10143	99682.7
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111.0805	16936.9
111.11689	2427.9
113.09631	15456.2
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119.0857	45610.3
120.08894	7134.9
121.06481	2291.7
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122.105	3991.8
123.08037	2736.6
123.1168	16834.6
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128.11522	3403.7
129.07011	2655.8
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133.10117	41568.8
134.10429	7058.1
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136.11969	2646.0
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137.13258	7363.0
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162.13554	7657.8
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164.15102	7128.0
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174.13554	7394.1
175.11211	3793.6
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183.11664	11796.8
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393.31573	42918.9
394.31854	22509.8
395.33041	3137.2
400.1944	2046.4
403.29694	15847.4
404.3024	10802.1
421.2569	2991.0
421.30978	51921.9
422.31351	31788.5
423.32156	9391.9
439.32391	7496.9
440.31775	2315.0
441.32983	2251.5
449.30286	8536.1
450.30676	7101.2
467.31519	23377.4
468.31577	11762.6
469.33255	2513.6
485.32635	3827.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VS
PEPMASS=486.379625
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 91.1004; sirius atomic difference: 4C, 13H, 1N, 1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VS
SCANS=2946
ADDUCT=[M+H]+
EXACTMASS=485.372325003488
FORMULA=N/A
SPLASH=splash10-00kb-2947700000-f69eff1af6f347e77c0a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05475	6640.7
57.07027	1601.8
67.05462	11430.5
69.03374	6074.5
69.07033	13840.9
70.06567	1324.9
71.04942	2301.8
79.05438	9222.5
81.07005	34349.2
83.04922	3233.4
83.0856	11886.6
84.64053	1227.5
85.06496	11194.3
86.09642	2723.7
89.05978	1444.4
91.05422	3222.2
93.06981	18924.3
95.049	2097.9
95.08553	28406.4
97.0649	7138.2
97.10114	7181.1
99.04435	1875.4
99.08033	8667.2
101.05912	1629.7
105.06983	14983.1
107.08548	34839.7
109.06466	2439.0
109.09386	2914.3
109.10112	64034.9
109.51035	1277.4
110.10415	5759.7
111.08054	6152.9
113.09602	1859.4
115.07513	3036.3
117.0694	2009.2
119.08549	24609.2
121.06453	2603.4
121.10107	22981.7
122.10428	1617.1
123.08022	10566.9
123.11678	13490.3
125.09592	27483.5
126.09109	2311.5
127.11126	11467.5
129.0688	2006.5
131.08542	11002.7
133.10106	21674.4
135.08018	6098.7
135.11673	18395.6
137.05992	1302.0
137.0959	6423.9
137.13231	2054.1
139.07509	2733.9
139.11098	2148.5
140.06776	6380.4
141.09094	13413.6
143.08548	12873.9
143.10654	16727.9
144.08855	1718.4
145.1011	34754.2
146.10434	2871.8
147.08028	1996.1
147.11656	22250.6
148.07553	5163.2
148.12016	2858.2
149.09608	7085.3
149.13223	11857.1
151.11191	2459.8
153.05251	1336.8
155.08554	3191.6
156.84631	1340.9
157.10124	21825.3
157.12215	1658.7
158.10474	2006.1
159.08037	1763.6
159.10367	1492.4
159.11674	39862.8
160.12067	3102.4
161.09593	7269.4
161.13275	16288.8
162.13625	1713.5
163.1116	7856.9
163.14816	6048.0
165.09055	2194.4
165.12762	8695.6
166.08614	1594.3
169.10092	13809.4
171.11653	25751.3
172.12135	1985.1
173.09483	1968.3
173.13266	15929.9
174.1362	1940.4
175.11192	5933.1
175.14809	7356.8
177.08986	1658.0
177.12737	3062.2
179.10571	1993.0
180.10191	2414.1
182.08046	1960.1
182.10866	1320.5
183.11635	12800.9
184.11989	1775.8
185.11803	1567.9
185.13176	13023.7
187.1483	14207.7
188.15154	2111.1
189.12791	1894.3
189.16383	3367.6
191.14215	1563.3
195.11627	8678.2
197.13252	16686.4
198.13681	1601.3
199.14803	16178.4
200.1517	2193.3
201.12843	1844.2
201.1638	13071.9
202.08234	1660.9
203.14333	3346.1
205.15663	1616.4
209.13228	8937.3
211.14789	16553.8
212.15109	1838.9
213.12816	1751.4
213.16373	14579.1
215.14319	5439.2
215.17853	9904.1
217.15816	2513.4
221.13406	1404.0
223.14893	2903.3
225.16371	18855.6
226.16847	1594.1
227.17975	9946.0
229.15834	2999.0
229.19579	1796.6
231.1749	2898.3
235.14833	1530.9
239.17946	7714.4
241.15813	1820.0
241.1953	6223.6
243.13812	1415.4
243.17349	1620.5
249.1636	6108.7
251.17921	23514.6
252.18384	8623.6
253.19484	52667.5
253.22107	1811.8
254.19679	11552.3
255.17557	1943.5
255.21004	8004.1
259.16928	1387.7
259.20227	1571.9
265.19376	5483.8
267.17288	1769.0
267.20959	5722.5
269.18915	15118.8
271.20514	27406.2
272.21033	6492.2
273.2211	2812.3
277.19315	2215.7
279.18103	1960.9
279.20889	13553.8
280.21518	1941.5
281.22638	11692.4
283.20743	2648.7
283.24097	1636.6
285.18723	2180.2
285.22089	6082.4
287.20157	2650.1
289.21387	2406.3
293.2262	1805.1
295.20508	1961.8
297.22015	23688.9
298.22604	1822.2
299.20163	2027.3
299.23535	5207.1
301.2522	2484.3
305.2244	5698.3
307.24136	5933.7
309.22131	2092.2
311.23599	5467.7
314.21884	1503.2
315.23251	8180.2
316.2337	2036.0
319.24219	2710.7
321.22083	5354.0
321.25714	2092.5
323.23575	5720.8
323.27045	2443.6
324.24088	1664.1
325.25293	8179.3
337.25317	3236.9
339.23416	4161.9
339.26926	1862.6
341.24716	1673.9
345.14423	5868.3
349.13828	1632.6
357.24344	3078.3
360.16248	3121.1
361.2894	23407.3
362.29221	7285.1
369.24115	1456.5
372.26257	1419.7
375.25186	2102.0
377.28229	1664.9
378.2916	2717.1
379.29947	183372.6
380.30276	61187.1
395.29352	2501.3
396.29715	5718.6
397.31006	236304.8
398.31326	82134.9
413.30667	5116.4
414.30798	5404.2
415.32062	249989.7
416.32376	81391.2
433.33002	29923.0
434.33536	10363.3
445.2562	54038.0
446.25995	15629.2
447.34528	11586.7
451.33319	1539.9
469.28949	1888.0
485.28482	24325.7
486.29477	9188.0
487.30264	149332.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VT
PEPMASS=487.342261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 92.0631; sirius atomic difference: 7C, 8H); spectral match to CCMSLIB00004697425, (1R,2R,5S,8R,14R,15R,16S)-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0�,�?.0?,?.0�?,�?]icosane-5,15-dicarboxylic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VT
SCANS=2947
ADDUCT=[M+H]+
EXACTMASS=486.334961005006
FORMULA=N/A
SPLASH=splash10-052b-2920100000-55e0d437e6d5dc65874a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.16631	720.7
55.01842	797.6
55.05471	7123.6
55.68821	810.5
56.04984	833.5
57.03404	1589.3
57.07038	2246.5
58.73632	757.0
59.04967	1088.4
67.05466	10109.5
67.8524	782.8
68.13416	757.1
69.03389	1825.6
69.07024	10798.5
70.06551	4517.3
71.04949	5027.9
71.08571	1130.0
72.08118	1953.7
79.05444	11223.9
81.04453	909.4
81.0701	28976.9
83.04931	6118.1
83.08573	8111.3
84.08102	7538.1
85.02863	870.7
85.06493	8993.2
86.09664	11472.1
87.04424	1246.3
87.09971	833.1
88.78757	915.7
91.05432	10443.8
93.07005	30574.5
95.04929	11829.8
95.06069	1988.9
95.08566	45257.2
95.08872	1732.9
96.08913	3250.7
97.06499	9807.8
97.10146	5403.4
98.06031	3742.0
99.04414	3384.2
99.08063	3903.9
101.05992	818.9
102.8802	940.5
104.05306	1641.8
105.07014	29979.8
106.0732	1274.0
107.04937	4433.2
107.08577	36664.6
108.08921	2044.9
108.23606	924.6
108.75076	852.0
109.06512	10525.8
109.10149	29914.0
110.07159	5264.9
110.10477	1587.3
111.0446	1996.2
111.08075	7918.6
112.08714	926.0
112.88214	828.2
113.05997	3439.4
114.06652	8713.4
114.09164	1096.4
115.05448	845.2
116.07103	1206.5
117.07012	6190.0
117.77372	840.0
119.08592	32096.8
120.08109	1305.2
120.0892	1876.6
121.06507	9371.9
121.10156	27732.1
122.10506	2036.0
122.57656	901.0
123.08085	12041.4
123.11719	12750.0
125.06018	1823.5
125.09669	7095.2
126.02235	5259.5
127.05051	1518.9
127.07594	1960.8
127.11229	2196.7
128.07104	1083.9
129.07043	4309.3
130.05002	1701.8
131.086	18899.3
132.08919	1110.3
133.06548	1035.0
133.10165	32588.1
134.10497	1590.7
135.0809	7708.8
135.11737	21129.4
136.12105	1082.1
137.04657	6224.9
137.06029	3384.0
137.09674	8573.5
137.133	1742.4
139.07613	2108.1
139.11244	1442.7
141.09143	2025.9
143.08588	10570.7
143.10704	3922.4
144.06599	19374.4
145.10162	34466.6
146.10495	6033.8
147.08105	6318.7
147.11729	39637.6
147.36301	887.0
148.06168	1057.3
148.12062	1864.2
149.09634	14907.1
149.13275	14406.3
150.09978	1104.4
151.07545	3791.5
151.11208	6564.5
153.09142	3818.4
155.08585	3387.1
156.07695	2186.2
157.10143	21984.8
158.02721	1065.1
159.08067	2157.5
159.09146	1229.2
159.11699	35286.4
160.12039	1920.6
161.09628	8072.3
161.13268	27711.8
162.13586	2002.8
163.07555	1858.6
163.11172	7053.9
163.14839	11060.0
164.10721	889.3
165.09135	4636.8
165.1277	5432.7
169.08586	1230.6
169.10129	7445.1
171.1171	23379.1
171.12381	1477.5
172.12027	1238.4
173.09637	5542.5
173.133	42453.0
174.13631	5893.2
175.11223	8163.5
175.14861	34939.4
176.03775	1317.0
176.11539	1804.8
176.15178	1981.1
177.09161	1421.8
177.1277	10830.9
177.1644	7643.9
178.09808	1341.4
179.10725	3494.2
179.14348	1959.1
181.0863	1015.2
181.1226	1177.0
183.11748	11086.8
185.09679	11200.6
185.13306	24711.9
186.13614	3273.5
187.11224	5964.9
187.14867	26574.7
188.15205	1139.3
189.12811	13987.6
189.16443	12284.2
190.13113	1656.5
191.10774	3293.9
191.14366	15317.1
192.06982	1787.4
192.14708	954.6
193.06522	1202.5
193.08728	1126.0
193.12326	4124.7
193.15955	8994.8
195.11734	2228.0
197.13309	11931.7
199.11232	2258.6
199.14897	27988.1
200.15208	4236.1
201.12839	7709.3
201.16452	13437.4
202.12396	1486.5
202.16818	1171.7
203.1077	1488.8
203.1436	20766.9
203.18005	5505.8
204.13802	1046.3
204.1467	1607.3
205.12288	4590.9
205.15919	7489.3
207.13864	4908.3
209.11827	1381.4
209.13246	3889.4
209.15445	1508.0
211.14906	10138.4
213.16434	23769.1
214.16756	1772.0
215.14342	11166.4
215.17952	5584.8
216.18344	1044.3
217.1226	3771.0
217.15891	17901.3
218.16209	1466.4
219.13829	9627.1
219.17484	1895.5
220.12447	1174.0
221.15385	22217.2
222.15717	1506.1
223.14867	2013.8
225.16423	5533.0
227.14294	1304.1
227.17981	4169.8
229.12236	1141.3
229.15918	6116.8
229.19502	2257.3
230.50473	923.9
231.13821	3913.2
231.17479	9514.8
232.17798	1626.8
233.15375	7722.2
235.16956	7756.8
237.14838	1761.2
237.16473	1459.5
239.14386	1082.0
239.17963	3831.2
241.15836	1673.2
241.19547	3855.4
243.13858	2035.9
243.17412	1748.2
245.15378	5875.1
245.19073	1566.6
247.1698	6235.5
249.16373	1235.3
249.18509	1956.3
251.17947	3753.3
253.19498	5077.7
255.17479	1672.5
257.1904	1103.3
259.16922	3515.7
260.17255	1045.4
261.14899	5241.4
261.18576	2174.4
261.66171	899.9
263.1637	1059.0
265.19562	1252.8
267.17419	1181.7
267.21075	4441.8
271.16995	1459.9
271.20636	1084.8
273.18515	3353.4
275.20178	1281.8
277.21729	1550.1
281.19028	1171.7
281.22702	1809.6
283.20709	1052.8
283.2424	1149.4
285.18317	1079.0
289.18015	1238.2
301.17993	5206.8
305.22562	1329.1
307.26294	1335.2
309.2218	1327.1
310.2283	1164.4
311.18768	967.6
311.64191	1076.7
312.06982	1228.5
321.24319	2084.5
323.23782	1276.3
327.23166	1740.8
329.24716	1386.1
341.2471	1843.0
371.1445	1195.7
373.17996	10607.2
374.48172	1026.2
375.21567	1218.2
389.2851	2122.4
391.26556	1165.3
405.28156	1034.4
405.31552	4426.1
407.29456	3708.2
415.26306	977.1
423.28934	1766.2
423.32626	1719.2
425.30557	3917.8
433.31033	5923.1
434.31155	1741.7
435.28998	3764.1
440.84915	1003.0
441.30118	1568.8
442.30331	1244.4
445.25333	946.6
447.27213	5093.4
447.34647	3471.7
448.34851	1142.0
451.28854	1770.6
451.32156	13464.9
452.29114	1368.0
452.32208	6010.3
453.30002	7382.3
469.29565	4509.1
469.33215	10396.7
470.33395	4515.4
471.31207	4641.3
486.3244	3612.5
487.2323	1188.6
487.26706	5226.6
487.30945	4324.7
487.34518	1429.4
488.2276	970.8
488.26266	3354.3
488.30695	8527.1
488.33948	10574.0
489.24445	1879.3
489.35867	3888.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VU
PEPMASS=487.399573
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 92.1204; sirius atomic difference: 5C, 16H, 1O; buddy atomic difference: 5C, 16H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VU
SCANS=2948
ADDUCT=[M+H]+
EXACTMASS=486.39227314
FORMULA=N/A
SPLASH=splash10-000i-0432900000-3162ad39e74d456e8617
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.09176	23.0
85.10224	29.0
95.08162	44.0
109.09959	39.0
133.1008	31.0
135.11629	30.0
137.13017	41.0
141.12888	32.0
143.10997	39.0
147.1203	20.0
151.11122	75.0
155.10516	38.0
156.14854	34.0
159.45592	31.0
161.13431	66.0
163.15221	29.0
165.09279	39.0
165.12549	29.0
169.10582	23.0
171.13991	212.0
187.13332	29.0
189.1624	31.0
191.18173	16.0
193.16228	54.0
195.14343	32.0
205.08191	22.0
206.0928	40.0
206.16061	32.0
209.13029	36.0
211.73782	19.0
222.2256	33.0
235.19896	29.0
247.22632	26.0
251.19627	28.0
251.23846	34.0
261.12802	35.0
263.20087	19.0
263.23746	82.0
264.22021	32.0
264.24261	42.0
273.18378	20.0
273.22287	35.0
281.23294	53.0
299.25742	113.0
300.25476	89.0
302.17221	32.0
302.22641	30.0
305.23398	40.0
316.1929	27.0
321.23654	86.0
322.23862	47.0
323.24854	27.0
324.51819	29.0
325.24359	22.0
332.17987	26.0
361.92651	18.0
375.29111	21.0
403.35193	24.0
406.82864	24.0
407.34189	20.0
445.00671	23.0
451.3674	19.0
453.29984	17.0
455.38708	33.0
467.91211	36.0
469.38	25.0
474.27237	22.0
484.47818	26.0
485.32065	32.0
487.34213	168.0
488.24252	45.0
488.36176	47.0
489.35434	897.0
490.35364	196.0
491.31674	50.0
491.36328	93.0
492.02197	17.0
594.39337	36.0
956.66229	32.0
985.38727	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VV
PEPMASS=489.321931
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 94.0427; sirius atomic difference: 6C, 6H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VV
SCANS=2949
ADDUCT=[M+H]+
EXACTMASS=488.314630701147
FORMULA=N/A
SPLASH=splash10-00dj-0930100000-4fdbbac38df487d5f5f5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.07006	10306.3
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107.08569	12989.5
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123.66872	1558.9
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195.11699	4852.5
197.13278	9092.4
199.14844	8009.8
201.09113	2118.9
201.12766	2875.0
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203.10681	2122.1
203.14301	3272.0
203.17958	3817.5
207.10117	1528.2
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253.1591	2512.3
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255.08354	1428.6
255.21118	2972.6
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265.15805	2617.4
265.19547	2470.2
266.1987	1837.8
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280.54532	1863.5
281.22617	6378.9
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297.2218	3992.9
298.22632	1786.2
299.23761	7485.4
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307.24225	2552.1
312.24115	2043.7
313.2532	3263.7
317.17474	1855.7
323.23706	2973.2
325.25378	3028.3
349.20056	1589.9
407.71774	1464.2
434.27835	1771.0
435.28937	7742.9
447.17551	1444.8
448.18228	1896.9
452.28644	1691.4
453.30005	14709.5
454.30267	1970.5
470.29849	2979.2
471.31171	10009.0
488.3114	7626.8
489.25104	7394.0
489.27975	1786.6
489.32202	7836.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VW
PEPMASS=489.356477
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 94.0773; sirius atomic difference: 7C, 10H); spectral match to CCMSLIB00000854184, NCGC00380960-01_C30H50O6_13,17,24,25-Tetrahydroxy-16,23-epoxydammaran-3-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VW
SCANS=2950
ADDUCT=[M+H]+
EXACTMASS=488.349176950536
FORMULA=N/A
SPLASH=splash10-0a4s-2941200000-b7f30161fdc491c6d1e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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62.22956	51517.7
66.25302	55510.6
67.05509	243369.3
69.03427	172593.1
69.07069	261896.6
71.04982	95822.8
75.04492	52963.2
77.03999	52368.2
79.05496	266978.1
81.07043	1215308.8
81.07489	95724.9
83.00281	59581.3
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83.08608	136843.3
91.05492	211855.3
93.0704	753240.1
95.04971	183087.1
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97.0652	358723.0
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105.07006	789543.6
105.0764	81986.3
107.08575	1847244.2
109.06529	190032.3
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111.08061	318556.7
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116.60921	56538.0
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119.08572	1128497.2
121.0656	85961.4
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123.08054	966669.4
123.11706	612363.6
125.09623	1303550.1
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129.07022	101800.6
131.08563	539554.8
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135.11684	1071594.1
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141.09114	833781.8
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165.12793	186245.9
169.10149	197839.4
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175.11134	295332.7
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177.12816	209020.6
177.16438	227009.6
179.14323	96248.3
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183.1167	331156.4
185.13245	745889.5
187.11279	106084.7
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223.14856	289462.1
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227.17915	331723.8
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235.17036	158363.6
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247.1701	120908.1
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259.20471	72265.5
263.18082	188664.3
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293.22543	336608.7
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295.23978	126893.3
297.22293	219678.6
298.22534	73606.3
303.20435	73980.2
305.22604	80021.7
309.22034	322884.5
311.23651	490431.4
319.24243	104946.7
323.2359	140667.5
325.25281	136330.2
327.23273	167694.4
329.24792	186002.0
333.25854	230017.7
337.25449	227415.7
339.26962	195966.8
349.25238	94357.9
351.26859	458216.1
355.26535	109257.4
359.2739	75982.0
361.25375	68744.3
367.26352	87359.0
369.28104	122340.8
377.28552	217344.4
379.30191	81318.3
395.29489	185336.7
399.30896	115902.6
405.3179	197237.2
407.33408	132127.5
417.315	1231386.9
423.32376	286558.9
435.32626	1940571.6
441.33771	184505.2
453.33856	942250.9
471.35272	688794.1
489.35941	2046787.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VX
PEPMASS=490.388489
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 95.1093; sirius atomic difference: 7C, 13H, 1N, -1O; buddy atomic difference: 7C, 13H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VX
SCANS=2951
ADDUCT=[M+H]+
EXACTMASS=489.38118877
FORMULA=N/A
SPLASH=splash10-05i9-1974500000-352d1433f75975ec68c6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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70.41431	208.0
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81.06881	1016.0
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85.06625	272.0
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160.06444	72.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VY
PEPMASS=490.388458
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 95.1093; sirius atomic difference: 9C, 9H, 3N, -4O; buddy atomic difference: 7C, 13H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VY
SCANS=2952
ADDUCT=[M+H]+
EXACTMASS=489.38115825
FORMULA=N/A
SPLASH=splash10-059j-0675900000-86d71fc9ab02d3db64eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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627.93018	120.0
633.44159	104.0
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662.05048	80.0
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676.14471	88.0
679.26526	164.0
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757.50043	168.0
802.07147	132.0
893.54297	196.0
913.43488	80.0
945.34106	280.0
962.10675	140.0
1005.56342	76.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003VZ
PEPMASS=491.372916
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 96.0937; sirius atomic difference: 7C, 12H; buddy atomic difference: 7C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003VZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003VZ
SCANS=2953
ADDUCT=[M+H]+
EXACTMASS=490.365616481712
FORMULA=N/A
SPLASH=splash10-0ukl-2554900000-f0f4ee57d93e92311ac3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
43.01908	294.2
43.05386	255.0
43.11496	13.6
47.06745	89.0
55.05568	103.4
57.06989	967.2
57.17142	87.6
62.05618	37.2
67.05439	318.2
67.30183	28.8
69.03262	69.0
69.07027	1227.2
69.11649	10.7
70.06914	101.2
71.0109	53.2
71.04827	121.1
71.08485	293.7
71.41978	47.0
74.09311	84.0
77.04039	88.6
79.0498	40.6
81.07002	1345.9
81.80253	34.5
83.04999	79.9
83.08505	1220.1
85.0275	111.7
85.10085	701.3
85.15429	7.0
87.00707	192.1
87.03549	15.1
89.02314	200.7
91.10705	11.8
91.21561	5.0
93.06951	955.4
93.10355	44.5
93.12411	11.1
95.04781	44.5
95.0854	1578.4
95.12969	12.0
97.06503	409.6
97.10066	2046.6
97.60652	27.1
97.62435	81.0
98.66314	102.4
98.70215	5.1
99.04341	202.5
99.07999	275.8
99.10344	11.0
105.0695	487.2
105.10088	10.0
107.04802	138.8
107.08595	486.1
107.18285	22.2
107.51501	43.4
109.10096	918.5
110.10485	454.0
111.0408	97.7
111.07899	151.8
111.11607	1316.0
111.1684	10.0
111.28571	29.1
111.35175	23.2
113.05738	59.2
115.03836	118.4
115.074	26.2
117.06958	377.2
119.08378	427.1
121.10032	535.3
122.05428	93.6
123.11709	1078.6
123.17231	11.1
125.06013	131.9
125.09677	349.5
125.13152	296.7
125.42118	15.2
127.07204	17.2
127.11075	176.7
131.08458	777.1
131.12791	11.1
131.45863	15.0
132.08908	55.4
133.09938	251.1
133.13983	9.6
135.07962	130.1
135.11774	937.8
135.16458	31.7
135.35176	9.2
136.11691	56.3
137.05943	139.0
137.09413	128.2
137.1308	540.2
137.17805	5.0
139.1114	184.7
139.14589	90.1
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141.12589	312.0
143.06471	54.7
143.10498	46.9
143.16762	21.0
143.28194	48.0
144.03517	65.0
145.10043	504.3
147.08044	79.9
147.11659	842.6
147.16403	22.3
149.0918	54.1
149.13243	449.2
149.17966	12.1
149.31551	21.7
150.1716	53.4
151.11043	483.0
151.14743	258.7
151.75705	12.9
153.08887	367.7
153.12508	98.8
155.10284	375.6
155.15071	16.1
157.02786	115.4
157.06635	37.5
157.10214	269.1
157.34589	14.0
159.08263	83.4
159.11531	673.9
161.09644	132.1
161.13127	297.1
163.11305	131.4
163.14729	763.8
163.20587	15.4
165.06943	121.5
165.08862	67.5
165.12605	137.0
165.16307	166.6
166.13148	281.7
166.20006	8.1
167.10635	114.0
167.14354	83.9
169.09935	77.2
169.12379	97.2
169.46182	18.0
171.06825	33.6
171.11653	310.2
172.98912	112.2
173.09468	202.5
173.13167	447.7
174.13414	89.3
174.20726	10.1
175.14818	947.7
175.32518	35.3
175.44269	24.6
175.96062	113.0
177.08968	313.9
177.12563	277.3
177.16264	676.1
179.10651	20.1
179.14226	411.8
179.17693	167.3
181.12491	208.4
181.17424	7.0
181.19719	59.3
181.60516	23.9
182.16348	63.7
183.11897	91.7
183.16965	130.8
183.21677	5.0
184.07329	99.2
185.13086	378.1
187.14722	1116.5
187.45316	48.4
187.51506	9.0
188.68323	63.1
189.12869	223.1
189.16412	378.8
190.1658	89.1
191.14192	1031.5
191.17642	279.8
192.08096	33.0
192.14354	202.1
193.16183	53.0
193.19707	222.6
195.13812	291.0
195.37215	30.5
197.09045	99.7
197.13185	157.1
197.53659	21.8
199.14915	639.0
201.12537	214.0
201.16289	1866.2
201.75171	14.3
202.16989	303.3
203.14081	241.4
203.18193	216.3
203.95483	210.6
204.0045	14.7
205.11385	111.2
205.15466	33.0
205.19411	251.0
205.26436	6.0
207.13632	584.1
207.20441	76.9
207.29724	37.3
208.19507	93.2
209.13235	265.9
209.14493	215.6
210.10832	77.7
211.14523	39.0
213.02222	71.7
213.12105	67.6
213.16089	481.3
213.21269	29.8
214.1015	21.1
214.1694	219.8
215.1449	163.2
215.17719	834.1
215.61719	82.9
215.81456	9.1
215.98369	77.5
217.12003	117.4
217.15717	45.0
217.19359	148.4
218.00331	204.3
219.13748	58.1
219.16493	8.4
219.20645	233.0
220.11714	54.7
220.1449	90.4
221.15042	404.0
221.19019	92.0
221.22823	79.1
222.00174	264.7
222.03606	24.8
222.05801	14.3
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223.09364	241.5
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224.30551	43.8
225.16489	496.2
225.22311	13.2
225.58855	41.8
226.94859	14.0
227.13635	105.4
227.17967	239.1
228.17673	50.3
229.15482	86.4
229.19345	239.5
230.19507	131.2
230.22945	15.3
231.04727	102.2
231.16965	37.1
231.20872	326.1
232.21104	41.5
233.15477	245.6
233.22655	345.4
233.28673	7.5
233.98502	83.4
234.10092	87.6
234.1571	192.1
234.1981	26.6
235.02831	30.4
235.13034	71.4
235.16992	12.2
235.28125	12.9
235.3167	30.1
235.91533	28.0
235.96252	5.2
236.02576	40.1
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237.25697	73.0
237.46153	15.5
238.17041	121.1
239.17924	73.2
239.20164	80.2
239.36772	12.2
239.70686	53.3
241.15515	142.6
241.19218	275.1
243.13463	112.1
243.17345	245.9
243.20909	271.1
244.14732	41.5
244.18564	87.0
244.36476	15.4
245.15379	31.0
245.1848	100.7
245.22672	213.2
245.99495	97.1
246.03667	12.0
247.12343	91.0
247.16812	156.8
248.17189	95.3
248.20697	57.0
249.08434	24.2
249.17911	151.0
249.21713	310.0
251.19995	151.1
253.1907	206.4
253.55098	42.7
255.13307	54.1
255.17239	63.4
255.20886	478.0
255.2915	22.2
257.22916	335.4
257.51331	14.0
258.22473	74.0
259.1348	34.8
259.16245	24.0
259.20312	179.8
259.24393	94.3
259.784	21.5
261.14374	222.6
261.18259	194.0
261.22064	91.1
261.25897	589.7
263.19727	218.4
264.13611	124.4
264.20267	52.0
265.16568	95.2
265.19687	229.2
265.21399	298.8
265.27103	6.2
265.39191	5.3
265.9668	36.2
267.21204	287.9
267.26944	5.0
268.11157	136.5
269.18857	114.0
269.22382	484.0
270.22284	73.2
271.16721	104.6
271.23996	672.3
272.48529	5.2
272.69196	41.0
273.18317	148.6
273.21979	371.5
273.24985	75.0
275.15759	36.4
275.2373	32.2
275.27072	5.0
276.9624	43.8
277.21121	158.0
277.2475	50.0
277.32367	10.7
278.22113	37.0
279.23047	321.3
279.52432	19.9
280.08621	26.1
281.18143	19.1
281.22946	327.4
281.60721	52.3
283.20364	114.8
283.24136	220.4
283.56613	11.1
285.18518	34.5
285.22125	81.8
285.25735	503.7
285.33105	8.0
285.42566	69.2
285.79492	54.1
286.25568	67.4
286.2803	18.5
287.19989	174.3
287.23819	317.0
288.21576	33.1
289.19162	43.8
289.20969	52.2
289.24628	80.8
289.87344	14.0
290.0379	6.0
291.23062	684.2
291.81735	25.0
292.18735	89.4
292.23587	123.3
293.13263	129.4
293.22406	178.7
294.22482	220.2
295.24603	190.1
296.23593	18.4
297.12372	96.0
297.17636	20.0
297.2135	101.7
297.25476	479.0
297.32043	68.0
297.86319	6.6
299.19711	65.7
299.2323	238.8
299.27362	18.4
300.04279	12.1
300.23276	148.0
301.16617	171.9
301.21997	97.2
301.24661	340.6
301.97934	24.2
303.10709	40.9
303.23132	91.2
303.25812	125.6
304.23187	17.7
305.2247	220.9
305.24426	225.8
306.0842	24.3
306.25192	87.9
307.00589	97.3
307.20917	24.2
307.24277	270.4
309.22577	117.3
309.2634	27.1
310.25412	17.2
311.20013	75.9
311.23459	853.7
311.26508	259.2
311.40945	49.9
311.43744	34.1
311.97192	92.7
312.10681	43.3
313.16348	9.2
313.24597	83.0
313.54599	15.0
313.89075	12.0
314.22406	17.6
314.25723	31.1
315.16205	23.0
315.2327	91.3
315.26666	426.3
316.26703	41.4
317.24582	295.3
318.11932	19.2
318.25	87.9
319.22723	164.0
319.25845	254.2
319.37036	10.1
320.22766	52.0
320.26358	85.0
321.21609	82.3
321.24384	85.0
323.23358	214.4
323.26968	45.1
325.21494	1055.4
325.24451	375.1
325.30475	10.0
325.87637	31.6
326.21545	246.5
327.23151	671.6
327.30069	17.5
327.45337	29.8
329.2439	467.0
329.28049	346.1
329.52069	15.2
330.28497	40.6
330.51855	50.1
331.22937	163.7
331.27744	63.1
331.59457	11.4
331.7785	164.0
331.8558	7.2
332.10254	46.9
333.19403	9.1
333.24652	69.3
333.27945	93.2
334.21027	65.4
335.23306	81.0
335.2688	209.3
335.72968	14.4
337.25269	109.1
337.29144	89.4
338.2934	71.5
339.22629	102.5
339.26535	719.0
339.30432	110.4
339.94568	65.9
340.15662	7.3
340.272	76.9
340.43008	47.0
340.92441	49.4
341.24295	474.9
342.17532	65.0
343.22742	289.2
343.25787	1126.8
343.31747	26.1
344.25223	65.2
344.82748	60.7
345.24216	167.0
345.26758	76.5
346.29254	108.7
346.47598	207.5
347.28754	113.2
349.24658	188.7
349.30441	109.8
349.79669	8.0
350.25082	85.1
351.11829	50.1
353.2485	365.4
353.27393	265.3
353.34384	10.0
353.67728	51.0
354.24762	55.8
354.28513	51.3
355.2619	147.5
356.26535	28.6
356.67896	6.0
357.27682	753.2
357.46121	30.3
357.73712	14.0
358.65915	44.0
359.25629	210.3
359.29611	49.4
359.31784	61.3
361.22531	117.0
361.30072	320.7
363.25473	459.5
363.30017	102.2
363.33325	25.0
363.49561	19.3
364.24564	26.3
367.25955	392.4
367.33301	513.3
368.25787	76.5
368.33173	40.0
368.6673	51.0
369.0271	83.3
369.27252	71.9
369.31793	129.5
369.716	233.7
369.78741	12.2
371.25842	214.2
371.29166	136.7
372.30338	100.3
373.31451	82.1
373.33453	73.1
375.24893	215.1
375.28906	235.2
375.32993	184.7
375.40387	33.4
376.14883	50.0
376.30841	105.1
377.01056	6.0
377.26849	29.0
377.3269	229.8
377.41037	6.0
377.94427	15.2
378.18866	53.6
378.26935	43.0
379.29807	127.1
380.23532	29.7
380.26099	52.2
380.28629	21.8
381.27875	121.0
382.22284	21.0
383.28543	100.3
383.38269	33.0
384.25977	48.9
385.15817	21.0
385.27872	239.1
385.34763	635.8
385.75244	19.2
385.8956	25.2
386.06641	38.3
386.34482	129.0
386.68176	46.0
386.70895	35.2
388.19748	178.6
388.27676	6.2
389.20898	29.2
389.26013	285.6
389.34628	14.1
391.33243	128.4
391.51077	6.1
392.26804	11.1
392.336	18.8
393.31207	258.8
393.37082	12.1
394.22653	6.1
395.33151	441.4
395.81009	48.0
396.12048	18.3
396.28891	9.8
396.33359	156.6
398.7135	6.0
399.13873	157.5
399.83224	15.1
400.98343	27.8
401.02386	176.1
401.31784	66.7
401.33673	73.4
403.28506	95.9
403.35706	6617.3
403.59219	56.1
403.64969	28.9
403.7218	7.0
403.77521	94.7
403.85455	8.0
403.91748	43.8
403.99435	25.0
404.03976	44.6
404.09222	43.0
404.12021	53.0
404.18967	39.3
404.35971	760.3
404.42395	44.6
405.47748	13.4
409.2959	28.7
409.34412	884.0
411.3259	95.5
411.37033	120.5
411.62122	28.3
412.30551	8.2
412.36954	77.0
413.33914	2750.9
413.65533	29.0
414.21454	62.2
414.28513	62.0
414.34155	98.1
415.22067	18.0
415.36887	31.9
418.37079	65.2
418.68542	25.8
419.32773	628.1
419.88193	43.8
420.02643	11.6
420.33374	100.0
424.4902	45.7
427.35513	2522.1
427.81601	38.7
427.97272	42.5
428.23849	48.0
428.29611	54.0
428.36118	349.9
429.27539	25.0
429.36969	258.3
429.72406	92.7
429.76547	9.0
431.35004	1048.2
432.14059	18.1
432.23242	126.2
432.35397	218.9
433.23868	84.8
435.33514	76.9
436.30734	7.2
437.33984	6315.4
437.47125	24.3
437.50681	59.0
437.74677	13.2
438.02353	21.5
438.16757	19.1
438.34409	869.3
438.43466	11.4
438.56204	28.0
438.58704	27.1
438.68689	34.9
438.7442	26.3
439.34164	43.2
439.96887	17.3
441.81567	106.3
445.36829	278.0
446.12463	23.0
447.33893	31.1
448.31433	43.8
450.27692	27.1
451.10498	128.8
451.21457	26.0
451.30237	99.1
451.9906	16.6
455.21545	71.7
455.35037	2811.7
455.4415	162.3
455.53412	9.0
455.60635	23.5
455.75412	41.3
455.81363	41.4
455.92911	26.0
456.26682	36.6
456.34744	336.9
456.51215	7.3
457.255	27.3
459.27322	63.0
459.32721	127.8
460.15427	73.3
472.16022	61.4
472.87021	51.9
473.21695	87.1
473.28522	36.9
473.36203	7229.0
473.47769	83.4
473.53107	20.2
473.76105	41.0
473.8107	28.5
473.92767	8.2
474.13962	38.2
474.22287	13.0
474.36816	905.0
474.58899	47.5
474.77701	85.4
474.85242	28.9
477.1908	9.8
486.19513	69.2
486.2254	14.0
491.24545	53.4
491.36914	6481.2
491.75659	49.8
491.81158	68.4
491.90854	10.2
492.01752	80.1
492.05844	80.0
492.11224	74.8
492.2222	179.7
492.25055	90.6
492.29428	32.2
492.3696	364.2
492.45096	19.2
492.52637	29.1
492.8241	61.8
492.94263	31.0
493.02625	16.5
541.86145	19.3
542.33105	10.0
556.33356	26.0
628.06018	11.4
635.24908	60.7
689.61066	50.0
712.95972	28.1
747.63135	17.2
763.67261	114.5
766.26086	34.3
799.54358	19.0
825.10504	41.6
1033.98572	56.6
1078.06042	57.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003W0
PEPMASS=492.263538
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 96.9843; sirius atomic difference: 2C, -1H, 3N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003W0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003W0
SCANS=2954
ADDUCT=[M+H]+
EXACTMASS=491.256237935936
FORMULA=N/A
SPLASH=splash10-0006-0119000000-9e386204586fe99c1df2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.32928	2383.2
81.07044	4844.8
90.97729	2702.9
91.27477	3171.1
92.81185	2575.8
93.00915	2948.8
93.07024	4783.1
95.08584	5190.4
102.74616	2806.1
105.07047	8598.0
107.08582	6669.3
119.08586	6787.2
121.10148	6564.3
133.10139	5487.1
135.11763	3998.0
136.73424	2900.8
145.10147	6959.8
147.1171	4523.2
149.13292	2946.6
155.0844	2624.7
157.10138	5565.8
159.11708	11324.7
161.13264	5175.6
167.10649	3221.3
171.11667	9989.8
173.13228	5943.3
183.11659	3613.2
185.13254	5940.1
187.14841	5405.7
189.16362	4996.6
197.13411	3771.8
199.14874	9590.4
201.16295	3756.3
213.12791	12011.5
213.16402	22637.9
215.11497	2858.3
225.16245	4158.6
227.17984	5071.1
231.13724	8810.4
233.15463	5795.2
237.46614	2922.1
245.15338	4453.2
247.1691	9492.1
259.17139	4350.5
279.21173	10148.3
281.22614	31132.1
299.20215	4018.8
305.22681	13422.8
309.47867	5264.9
323.23752	37847.7
341.24765	399957.2
359.25815	154418.8
377.2692	4831.5
492.27811	2587.7
492.33966	22079.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003W1
PEPMASS=492.263331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 96.9841; sirius atomic difference: 1C, -1H, 5N, -1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003W1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003W1
SCANS=2955
ADDUCT=[M+H]+
EXACTMASS=491.256031426968
FORMULA=N/A
SPLASH=splash10-0006-2739000000-a89679caee6d7782d35c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.24887	939.5
53.62098	1219.1
55.05478	3560.8
57.03397	1550.1
57.07037	1845.5
58.44731	1107.9
67.05463	7604.1
67.71128	1112.6
69.03379	1306.1
69.07023	7382.9
69.62728	1064.5
70.0655	8045.0
70.06707	1367.7
71.0495	3793.9
72.08104	3126.0
72.88785	1081.4
74.06038	2336.4
77.94086	1074.1
79.05441	6548.1
81.07011	20815.4
83.04926	3889.9
83.08568	5677.4
84.08093	2594.7
85.02866	2712.1
85.06497	5021.7
85.07612	1952.0
86.06018	8158.0
86.09658	10580.7
86.84033	1153.5
87.10008	1374.1
91.05444	2326.6
93.06993	12642.4
94.07346	2054.6
94.60234	1372.7
95.04921	2187.3
95.06033	1424.1
95.08564	19117.0
96.08883	2310.5
97.06502	4572.1
97.1013	3755.0
99.04418	2376.7
99.08028	2022.5
100.08368	1362.6
105.07001	12927.6
106.07337	1803.3
107.04921	2687.3
107.08562	22722.1
108.0479	3198.0
109.06486	3130.1
109.1013	13609.0
110.10461	1608.1
111.08055	5021.9
111.73875	1449.6
113.05981	1293.9
114.05514	1619.8
116.07072	23245.4
117.06986	4381.9
117.07395	1994.5
118.08648	2465.3
119.0856	17014.8
120.06571	1854.8
120.08089	42683.9
121.06451	2572.6
121.08427	2612.1
121.10124	16001.4
122.10452	1951.7
123.04404	1424.9
123.08054	3675.4
123.1168	8053.1
123.22805	1347.8
124.04269	2066.8
124.12032	1601.6
125.05972	1990.5
125.09641	6793.8
126.02211	2562.3
127.07556	2133.6
127.11163	2094.5
129.06969	1550.1
130.06497	1589.7
131.08588	9974.4
132.08897	3308.3
133.10129	16006.6
134.10454	2216.6
135.08063	6368.3
135.11682	13666.4
137.05992	2983.4
137.09628	6406.9
137.13255	1951.9
139.0755	1819.7
139.11205	2002.3
143.08557	4833.3
143.10692	5550.4
145.10136	13621.7
146.10443	1877.6
147.04369	1715.7
147.08025	1609.9
147.11697	16999.7
148.12035	1685.3
149.05998	2285.7
149.09636	11734.1
149.13266	5561.7
150.05519	9743.9
151.07553	4257.0
151.11194	3170.8
153.09122	3160.4
155.08592	2130.9
155.10661	2090.0
156.04762	1638.6
157.10126	8981.2
159.11702	25193.4
161.09618	3848.3
161.13257	13306.9
163.11203	3674.9
163.14809	5328.2
165.09143	2803.4
165.12749	3657.9
167.07069	2648.2
167.10666	3068.0
168.13834	3743.2
169.10146	2742.4
170.08096	1966.6
171.0816	1314.0
171.11685	16808.2
172.11998	2256.8
173.09662	1820.7
173.13283	11897.0
174.13622	1507.6
175.11177	1334.6
175.14832	10388.2
177.12752	1989.0
179.10687	6394.3
180.10197	4157.9
180.89539	1418.2
181.1223	2285.3
181.4144	1304.8
182.08054	1625.7
183.06552	1599.2
183.11681	2326.4
185.13271	10234.9
186.11295	3103.4
186.13573	2361.8
187.11139	1701.8
187.14816	8610.4
188.15129	1875.5
189.12737	3581.4
189.16382	4665.3
191.10675	4445.8
193.12222	2577.4
195.11668	3127.1
196.06061	2367.6
197.13264	5371.8
197.26642	1343.4
198.13597	1901.7
199.14854	11404.8
200.15181	2148.7
201.12717	2168.8
201.16405	7168.2
202.16687	1784.2
203.14348	1947.8
205.12216	3069.1
205.15955	2750.1
207.13765	3073.0
209.13293	2520.9
211.11182	1586.5
211.14793	5508.0
213.12776	11558.8
213.16389	21541.2
214.13077	2541.7
214.16714	3505.8
215.14297	4559.9
215.17908	2157.7
217.15927	2188.2
219.13779	2625.8
221.15355	2386.9
223.14778	3736.5
225.16393	4595.4
227.14294	4668.1
227.17937	5147.5
229.15884	3873.4
231.11325	8091.7
231.13806	10937.7
233.15396	11840.0
237.16347	2205.8
239.17958	2953.5
241.15889	4678.4
241.19502	3211.1
245.15372	5640.8
247.16956	10886.8
248.17268	2686.6
249.16356	3017.6
251.17926	2107.2
253.19537	3112.1
255.17465	2084.1
255.21127	1607.5
257.10764	1939.1
259.16959	5791.9
261.18558	2159.0
263.13931	4095.6
263.17972	1775.7
273.18555	1626.3
275.20099	3698.1
277.21603	3343.8
279.21051	8791.5
279.23276	1745.7
280.21381	2339.4
281.18936	2136.1
281.22638	30598.0
282.23077	6638.3
283.24185	1386.1
285.18518	3017.2
285.24353	1562.2
287.20041	3001.3
295.20584	2283.0
299.20044	10962.3
300.20285	1587.1
305.22589	14028.9
306.23038	4550.6
323.23709	36227.5
324.24084	9479.2
327.19156	2400.0
341.24789	369892.1
342.25125	94973.4
343.25403	4332.8
358.1413	4346.4
359.25845	160276.3
360.26187	37093.2
360.28293	2752.4
377.26889	5737.4
412.28339	1880.0
412.30707	1614.2
493.27957	7664.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003W2
PEPMASS=492.263256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 96.9841; sirius atomic difference: 1C, -1H, 5N, -1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003W2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003W2
SCANS=2956
ADDUCT=[M+H]+
EXACTMASS=491.255956424445
FORMULA=N/A
SPLASH=splash10-052f-2924000000-6e3ea5e525cdaa954e02
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05476	3690.2
57.03402	1390.1
57.07045	2156.1
57.27827	1052.0
57.45588	1067.4
62.58926	1227.9
64.36377	1043.3
67.05459	9431.8
69.03393	2992.4
69.07031	6030.7
69.44919	1237.1
70.06547	5633.1
71.04945	3291.7
71.08593	1405.1
72.08115	2787.5
78.65717	1058.4
79.05451	4807.4
79.52195	1130.2
81.07007	16429.7
83.04931	3927.2
83.08576	4797.6
84.08099	1893.7
85.02859	2160.4
85.06496	4247.7
86.06024	3213.1
86.09657	15408.9
86.24612	1096.1
91.05432	3314.5
93.06997	11076.4
95.04915	5206.9
95.08559	17145.0
96.08902	1219.2
97.06493	5842.5
97.10121	2096.5
99.04408	3053.0
99.08038	3000.4
101.05991	1499.5
104.10698	1976.0
105.06999	8050.5
107.03508	1201.2
107.04916	2394.8
107.08557	14885.3
108.04782	7581.3
108.08149	1207.0
108.08852	1256.2
109.02844	1802.1
109.0648	3402.9
109.1013	16138.2
110.1046	1429.4
111.04401	1633.8
111.08051	4056.7
111.11668	1335.0
113.05982	2062.8
113.096	1616.6
115.07552	1708.4
116.07067	20946.9
117.06989	2396.8
118.08625	6198.4
119.00943	1268.9
119.0857	12675.8
120.08089	26690.9
121.06509	3669.2
121.08429	3185.4
121.10125	13616.5
122.10452	2583.4
123.04404	1571.7
123.08048	6147.6
123.11683	8882.6
125.05958	1789.5
125.09621	7714.8
126.02205	4289.3
126.09116	1514.5
127.07517	1244.0
127.11176	2690.8
130.08675	1796.4
131.08559	9212.1
131.43774	1329.9
133.1012	12238.9
135.08043	2851.7
135.11684	10106.8
136.12061	1297.6
137.05969	3382.7
137.09601	2485.5
139.07547	1557.6
139.1118	1942.6
140.07097	1577.8
141.09108	1599.1
142.08672	1342.4
143.08562	3234.4
143.10675	4148.7
145.10136	9526.4
147.08051	3025.1
147.11674	8568.6
148.12004	1278.9
149.05959	1410.9
149.09636	5894.6
149.1328	6327.2
150.0551	5747.4
150.09937	1202.2
151.07558	4704.4
151.1118	4990.3
153.09122	1910.5
155.10689	2430.5
156.07759	1353.2
157.10136	7350.0
158.11798	1331.4
159.11693	10688.7
161.09596	3536.8
161.13277	8123.3
163.07597	1313.8
163.11188	3544.5
163.14833	4210.2
165.05507	3532.2
165.09114	3504.1
165.12772	1852.0
166.0865	2121.8
167.07063	1920.5
167.10703	1773.5
168.1021	3007.6
169.08635	1758.3
169.1015	2482.8
170.0813	1890.1
171.10181	1728.3
171.1171	5356.6
171.37054	1136.5
172.06172	1232.3
173.09607	2862.5
173.11723	2928.5
173.13248	6451.3
174.13599	1588.0
175.07529	1504.1
175.11201	3721.8
175.14835	3437.7
177.1275	4411.4
179.0703	1510.9
179.10707	2154.3
180.10196	4958.7
180.10986	1314.1
181.12216	2618.3
182.08144	4221.7
182.12631	1363.1
183.11699	3025.2
184.07339	7415.3
185.13269	3934.8
186.11258	6067.8
187.11168	2023.7
187.14796	3464.5
189.09119	2651.0
189.11212	2555.7
189.16379	2695.7
191.10672	3971.9
191.14336	2082.7
193.12216	3505.5
195.13814	1818.2
196.06076	4477.5
197.13258	2969.4
199.14815	5826.3
201.16379	3556.1
202.16699	1392.1
203.10689	1572.9
207.138	2716.9
209.13301	1481.1
211.11232	1656.0
211.14845	2125.2
213.12712	3548.1
213.16397	6726.2
214.07103	1973.7
215.14346	3022.7
215.17963	1482.5
219.17503	2559.9
221.15355	2923.6
223.14861	2586.6
225.12752	1796.4
227.1434	1725.7
227.18004	1827.1
229.15782	2134.8
231.1131	3679.1
231.13771	2741.6
233.15427	3854.3
235.14568	1636.3
235.16965	1751.1
241.19501	2755.0
243.13834	2803.4
245.15356	1892.7
247.16931	3951.7
253.19456	1853.6
255.17104	1685.2
255.21051	1582.7
257.1524	1291.5
259.20584	1564.1
261.84137	1473.4
263.14014	2202.3
267.17456	1789.3
267.52188	1349.1
273.4581	1380.1
275.20071	3396.7
277.21649	6642.2
279.21082	2008.0
279.23224	5388.3
281.18915	1562.9
281.22635	6177.4
283.16821	1438.1
287.20035	1995.3
289.18045	1567.1
295.2269	3935.6
299.19675	10773.6
300.20111	1908.5
305.22684	4041.9
323.23767	10609.3
324.24078	1413.3
327.19302	2188.3
336.33688	1292.1
341.24774	112784.4
342.2511	26702.9
343.25314	1889.1
353.13782	1605.6
358.14133	3087.0
359.25833	47329.9
359.74615	1494.2
360.26154	11122.9
371.33316	1508.0
393.23984	1327.1
430.29593	7505.5
452.46198	1427.7
493.27612	1866.4
494.2915	1699.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003W3
PEPMASS=492.262489
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 96.9833) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003W3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003W3
SCANS=2957
ADDUCT=[M+H]+
EXACTMASS=491.255189448419
FORMULA=N/A
SPLASH=splash10-0005-4901000000-b356d3a09523e2dfac2b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.97382	1049.7
56.63522	1123.3
57.03405	6358.8
57.0705	2606.9
59.04973	6543.4
61.36024	911.7
64.74944	1085.2
66.65324	1151.7
67.05469	11220.5
68.16252	1091.2
68.68726	1152.2
69.03395	2912.2
69.07037	8811.8
70.06555	2417.8
71.0496	6588.5
71.41832	1201.0
73.02888	1751.1
73.06511	3080.4
73.4912	1184.8
74.09672	1627.6
74.84753	1256.8
79.05454	8501.1
81.07019	14841.8
81.26161	1220.4
83.04939	9945.1
83.08578	5300.5
84.08105	1626.0
85.02867	10232.7
85.06509	5215.4
86.0966	3139.5
87.04433	1850.5
87.24017	1091.2
89.06002	3433.6
91.0545	5808.2
91.8915	3309.3
93.07014	16804.0
94.07356	1631.7
95.04932	9347.1
95.08574	23350.0
96.08936	1346.7
97.02887	1425.7
97.06503	61219.3
97.06824	1617.5
97.10141	2081.3
98.06843	4441.1
99.04428	28374.0
99.08056	7572.4
100.04768	1867.5
101.05994	19090.6
103.03909	1638.7
105.07007	5539.6
107.08573	12882.5
109.06509	15520.1
109.10146	13622.9
110.10472	2043.1
111.04434	5770.1
111.08072	16188.8
113.05997	17415.1
113.0964	1771.8
115.07562	18592.8
116.07092	8431.6
117.07011	1792.9
118.08651	3806.8
119.08576	9071.4
120.08099	11568.3
121.06507	5446.4
121.08425	1668.5
121.10146	13983.6
122.0274	1676.9
123.04467	1400.8
123.07611	2146.8
123.08067	46185.9
123.11708	5717.2
124.08409	4267.5
125.06005	9278.1
125.09637	8149.2
126.02213	4026.6
127.07543	6007.0
127.11172	1883.6
129.05505	2398.2
130.0502	3403.0
131.07054	2628.6
131.08585	4313.2
133.06519	2602.3
133.1015	8526.4
135.0808	5706.3
135.1172	8354.9
136.12033	1342.8
137.06004	3297.0
137.09641	11079.2
137.13293	1289.7
138.09958	1622.9
139.07568	12903.6
139.11211	4216.8
141.05486	2309.1
141.09111	6812.4
142.07811	1226.7
143.08592	3008.3
143.10664	1660.0
145.10156	5487.8
145.14342	1253.2
146.02728	1376.2
147.08067	3692.8
147.117	8181.0
149.09654	5648.3
149.13289	4163.2
151.07581	6241.8
151.11195	6417.1
153.05493	2258.2
153.09135	6629.0
155.07056	2758.5
155.0862	1638.2
155.1071	4541.0
157.08636	3878.9
157.10173	3266.2
159.11731	9305.9
161.09665	3496.9
161.1328	3927.3
162.02217	2376.2
163.11208	4599.2
163.1485	2469.3
165.09169	6192.4
165.12845	1429.9
167.07066	2286.4
167.10722	5019.9
169.08621	12977.1
170.0898	1963.5
171.1017	2750.0
171.11717	4923.4
173.09659	2398.6
173.13272	5278.1
175.112	1915.5
175.14859	2315.7
177.09148	2460.5
177.12767	2936.8
179.10727	5189.4
181.08688	2573.5
181.12253	3990.6
183.10196	3103.4
185.13274	1925.3
187.11203	2118.7
187.149	1698.4
189.12779	2955.7
191.10643	2676.0
193.08611	1488.5
193.12218	2484.5
195.10152	3874.1
197.08141	1545.1
197.13277	2371.5
199.14864	2467.2
203.14377	1409.5
205.12308	1834.4
207.1384	2005.7
213.16432	4637.2
215.12808	1500.5
215.1433	1900.8
221.15492	1403.1
223.09793	1441.4
227.12862	1909.7
227.14343	2940.5
227.1797	1704.8
231.11349	1535.5
245.15414	2740.4
247.16991	2000.5
267.17502	1984.2
269.19083	1404.5
277.21741	1659.0
279.23254	2407.5
280.26505	1568.5
281.22723	5926.7
295.22794	4388.5
296.22955	1536.2
304.10815	1408.4
305.22702	2596.4
323.23721	4551.9
341.24814	57282.5
342.25177	11887.4
353.9032	1443.4
359.2587	19065.3
360.26233	5707.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003W4
PEPMASS=492.263693
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 96.9845; sirius atomic difference: 1C, -1H, 5N, -1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003W4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003W4
SCANS=2958
ADDUCT=[M+H]+
EXACTMASS=491.256392796813
FORMULA=N/A
SPLASH=splash10-052f-2912000000-1a4c62868de2cc4132b0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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56.98718	1019.5
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63.17725	886.2
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73.51752	1189.6
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79.05444	6307.8
81.07014	15443.5
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91.05444	2460.6
93.07008	12109.4
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97.02864	2082.3
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99.04429	1855.7
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104.10719	2039.7
105.07	8650.6
106.07356	1197.3
107.01341	1215.9
107.04944	2775.1
107.08569	16116.0
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110.10489	1334.9
111.08054	2983.4
113.09616	1638.9
115.0392	1162.5
116.07082	26684.3
117.07003	1350.3
117.0741	2341.5
118.08648	10006.4
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120.06566	3542.4
120.08098	34649.4
121.06524	2428.1
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121.10137	13677.5
123.04436	1373.7
123.08053	6876.2
123.11697	5654.9
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131.08583	6442.5
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137.13243	1850.4
139.11182	3688.2
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143.08568	2518.1
143.10681	8355.3
144.10965	1367.9
145.10135	7546.9
147.04437	1968.7
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147.11716	8550.6
148.12091	1556.5
149.05928	1276.2
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150.0553	2170.4
150.13632	1778.7
151.07555	4031.0
151.11198	5106.1
153.0914	2483.4
153.12755	1398.2
155.08559	2230.5
155.10692	2337.7
157.10156	5763.6
159.11713	9344.2
160.12047	1331.8
161.09636	3301.8
161.1326	5783.3
162.1356	1625.3
163.10478	1220.5
163.11201	3975.3
163.14816	2882.0
165.0547	2331.2
165.09132	6254.9
165.12741	2718.6
166.08698	7059.9
167.0705	1842.1
167.10698	2067.5
170.11758	1830.8
171.11714	5530.6
173.09641	2457.0
173.11757	1848.6
173.13277	6476.7
175.11205	5764.8
175.14836	4130.3
177.09114	2198.7
179.00058	1273.0
179.10649	1336.5
179.14337	1462.9
180.10211	6953.6
182.08131	1785.6
183.06544	2111.7
183.1172	2826.1
184.07393	1299.6
185.13255	5622.2
187.11182	3258.6
187.14828	5549.6
188.09224	2024.9
189.12755	8557.6
189.1637	2471.1
190.13133	2067.6
191.10683	3727.1
191.14308	2242.0
193.12204	1735.2
195.13831	1530.6
196.06029	1263.0
197.13278	1349.7
199.11172	1483.9
199.14813	3040.1
200.15118	1915.2
201.12807	1595.5
201.16425	3352.3
203.10742	1293.2
203.14334	4251.0
203.17941	2037.0
205.12244	2822.6
206.16173	1701.3
207.13835	2143.5
209.13307	2291.6
211.11226	2903.9
211.14751	1312.8
213.12749	3680.9
213.16408	3879.9
215.14363	2010.8
215.17955	2633.2
217.07199	1527.5
221.15407	2122.2
223.11127	1440.6
223.14951	1289.8
223.17056	1863.9
225.16396	1646.6
227.14297	1814.8
227.17952	3003.4
229.15918	1428.7
231.17474	2916.5
232.1418	1685.4
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236.13921	2897.5
243.13896	2037.6
245.1541	2044.3
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263.14041	1716.6
264.13519	2648.5
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275.20148	2563.5
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281.15121	2548.2
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287.20096	1828.3
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323.1369	2395.9
323.2374	5421.5
337.25415	1896.6
341.24805	56737.6
342.25125	14942.3
359.25854	22413.1
360.26126	6198.0
367.12582	1921.7
369.14496	3040.5
410.47076	1272.0
492.21054	3058.7
492.3074	1387.8
493.27762	1855.7
498.92834	1525.1
500.24884	1385.4
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 98.9757) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000003W5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003W5
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ADDUCT=[M+H]+
EXACTMASS=493.24763247
FORMULA=N/A
SPLASH=splash10-0a6r-0793100000-7f54d3357062ee2d6031
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003W6
PEPMASS=494.256184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 98.977) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003W6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003W6
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ADDUCT=[M+H]+
EXACTMASS=493.24888389
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003W7
PEPMASS=495.341949
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 100.0627; sirius atomic difference: 9C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003W7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003W7
SCANS=2961
ADDUCT=[M+H]+
EXACTMASS=494.33464946289104
FORMULA=N/A
SPLASH=splash10-0170-0774900000-2a398ef11f9668e4366c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003W8
PEPMASS=495.348694
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 100.0695; sirius atomic difference: 9C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003W8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003W8
SCANS=2962
ADDUCT=[M+H]+
EXACTMASS=494.341393847656
FORMULA=N/A
SPLASH=splash10-05p9-0885900000-2048f2807f5ec75ea36c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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437.30432	280826.7
453.33493	267049.2
465.33658	113394.0
477.33643	1259665.5
477.40472	46853.6
495.27335	79167.8
495.34854	2432458.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003WC
PEPMASS=496.271469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 100.9923); spectral match to CCMSLIB00005464969, "2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003WC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003WC
SCANS=2966
ADDUCT=[M+H]+
EXACTMASS=495.26416874
FORMULA=N/A
SPLASH=splash10-0a6r-0984100000-2b7d36f9d4330c1c876b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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COLLISION_ENERGY=35.0
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003WD
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003WE
PEPMASS=496.272787
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 100.9936) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003WE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003WE
SCANS=2968
ADDUCT=[M+H]+
EXACTMASS=495.26548739
FORMULA=N/A
SPLASH=splash10-0570-1984200000-9603b15ecd3a60a7f475
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 100.9938) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003WF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003WF
SCANS=2969
ADDUCT=[M+H]+
EXACTMASS=495.26573016
FORMULA=N/A
SPLASH=splash10-0570-1964100000-b47816dda99da6a023cd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
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PEPMASS=496.273188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 100.994; sirius atomic difference: 1C, -3H, 2F, 5N, -1O; buddy atomic difference: 3C, 3H, 1N, 1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003WG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003WG
SCANS=2970
ADDUCT=[M+H]+
EXACTMASS=495.26588781
FORMULA=N/A
SPLASH=splash10-004i-1974200000-2858e2dd59cd216e7174
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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BEGIN IONS
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INCHI=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003WL
PEPMASS=497.357758
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 102.0786; sirius atomic difference: 9C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003WN
PEPMASS=497.358734
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
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NAME=Candidate bile acid C23_trihydroxy (delta mass 102.0795; sirius atomic difference: 9C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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SPECTRUMID=GNPS2LIB000000003WN
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EXACTMASS=496.351434130859
FORMULA=N/A
SPLASH=splash10-05p9-0874900000-e27a51d88fbec8dd6329
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=497.363013
CHARGE=1
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003WO
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MS2_EXPLAINED_INTENSITY=N/A
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497.19965	72642.1
497.27689	59521.7
497.36267	569909.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003WP
PEPMASS=497.367126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.9342
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 102.0879; sirius atomic difference: 9C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003WP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003WP
SCANS=2979
ADDUCT=[M+H]+
EXACTMASS=496.35982646
FORMULA=N/A
SPLASH=splash10-052k-1930100000-01699918d34d4559dcb9
MS2_EXPLAINED_INTENSITY=N/A
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1951.83582	62.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003WQ
PEPMASS=498.28916
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 103.01; sirius atomic difference: 1C, 1H, 3N, 3O); spectral match to CCMSLIB00005465013, "2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003WQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003WQ
SCANS=2980
ADDUCT=[M+H]+
EXACTMASS=497.28186018
FORMULA=N/A
SPLASH=splash10-0570-0944200000-c7006d5882f30db4928e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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314.1442	228.0
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328.27219	76.0
337.25253	3496.0
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340.16318	92.0
342.17215	104.0
354.177	115.0
355.26379	2647.0
356.26743	786.0
373.27194	138.0
414.23172	107.0
448.254	789.0
450.26038	88.0
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466.26944	92.0
480.27795	2446.0
481.28146	694.0
482.28192	158.0
496.29709	128.0
498.28006	91.0
499.30679	114.0
1073.5271	76.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003WR
PEPMASS=498.285878
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 103.0067); spectral match to CCMSLIB00005464700, "2-((4R)-4-((3R,5R,7R,8R,9S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003WR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003WR
SCANS=2981
ADDUCT=[M+H]+
EXACTMASS=497.27857806
FORMULA=N/A
SPLASH=splash10-06vs-0794100000-8c9b341f3c3179f43a82
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.27658	75.0
103.50603	71.0
105.06889	3907.0
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108.01182	1341.0
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109.02927	79.0
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123.08068	1041.0
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END IONS

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COLLISION_ENERGY=35.0
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SEQ=*..*
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NAME=Candidate bile acid C23_trihydroxy (delta mass 103.0076) [M+H]+
PI=Pieter Dorrestein
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SCANS=2982
ADDUCT=[M+H]+
EXACTMASS=497.27951481
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003WT
PEPMASS=498.288727
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 103.0095; sirius atomic difference: 3C, 5H, 1N, 1O, 1S; buddy atomic difference: 3C, 5H, 1N, 1O, 1S); spectral match to CCMSLIB00005465583, "2-((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003WT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003WT
SCANS=2983
ADDUCT=[M+H]+
EXACTMASS=497.28142719
FORMULA=N/A
SPLASH=splash10-01ti-0973200000-0b75810a6869c565c0d8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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500.20374	88.0
500.33344	114.0
500.36151	143.0
501.29803	95.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003WU
PEPMASS=498.287806
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 103.0086) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003WU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003WU
SCANS=2984
ADDUCT=[M+H]+
EXACTMASS=497.28050554
FORMULA=N/A
SPLASH=splash10-01xt-0794300000-0ea7a3d084cfbe23668e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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501.2627	124.0
715.27814	73.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003WV
PEPMASS=498.288069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 103.0089; sirius atomic difference: 3C, 5H, 1N, 1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003WV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003WV
SCANS=2985
ADDUCT=[M+H]+
EXACTMASS=497.28076938
FORMULA=N/A
SPLASH=splash10-001i-0733910000-6cd38625823658a21be6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003WW
PEPMASS=498.288274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 103.0091); spectral match to CCMSLIB00005465494, "2-((4R)-4-((3R,5R,6S,7S,9S,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003WW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003WW
SCANS=2986
ADDUCT=[M+H]+
EXACTMASS=497.28097449
FORMULA=N/A
SPLASH=splash10-0bwi-0977300000-3362e40bfed8abc129f4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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148.00316	285.0
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496.32944	167.0
497.2775	93.0
500.26459	145.0
500.3541	228.0
502.25735	151.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003WX
PEPMASS=498.288463
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 103.0093; sirius atomic difference: 3C, 5H, 1N, 1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003WX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003WX
SCANS=2987
ADDUCT=[M+H]+
EXACTMASS=497.2811634
FORMULA=N/A
SPLASH=splash10-001i-0945300000-bec12ae0fd300a861a86
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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466.26093	91.0
481.27631	79.0
495.22049	79.0
496.16571	84.0
496.3158	84.0
498.28885	108.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003WY
PEPMASS=498.288545
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 103.0093) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003WY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003WY
SCANS=2988
ADDUCT=[M+H]+
EXACTMASS=497.2812455
FORMULA=N/A
SPLASH=splash10-01s2-0965500000-18a4ad41c767fbec83c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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135.11676	103.0
136.08084	85.0
145.09834	120.0
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169.10115	90.0
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199.15097	181.0
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241.19621	79.0
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337.2514	416.0
448.24832	269.0
462.26633	338.0
463.26938	255.0
496.32141	291.0
497.33826	87.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003WZ
PEPMASS=498.288728
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 103.0095) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003WZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003WZ
SCANS=2989
ADDUCT=[M+H]+
EXACTMASS=497.28142793
FORMULA=N/A
SPLASH=splash10-01wb-0869700000-0547576775994ae908af
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.07065	103.0
126.02115	202.0
133.10107	107.0
149.0963	86.0
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323.23798	360.0
337.25186	337.0
343.15955	80.0
385.08054	81.0
448.25479	449.0
462.26089	210.0
463.27298	113.0
480.28674	127.0
496.32483	118.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003X0
PEPMASS=498.28871
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 103.0095) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003X0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003X0
SCANS=2990
ADDUCT=[M+H]+
EXACTMASS=497.28141006
FORMULA=N/A
SPLASH=splash10-001i-0924200000-ad8e4467c7f4ca37ca32
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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126.02255	149.0
148.00183	92.0
159.1174	166.0
169.10358	84.0
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BEGIN IONS
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BEGIN IONS
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003X5
PEPMASS=498.289492
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 103.0103); spectral match to CCMSLIB00005435562, taurocholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003X5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003X5
SCANS=2995
ADDUCT=[M+H]+
EXACTMASS=497.2821924
FORMULA=N/A
SPLASH=splash10-03fr-0966300000-dc10e6b6033e29897ab4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
93.06824	88.0
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104.10722	79.0
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448.24857	255.0
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463.27161	409.0
480.28152	101.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003X6
PEPMASS=498.290515
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 103.0113; sirius atomic difference: 6C, 1H, 1N, 1O); spectral match to CCMSLIB00005435562, taurocholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003X6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003X6
SCANS=2996
ADDUCT=[M+H]+
EXACTMASS=497.28321482
FORMULA=N/A
SPLASH=splash10-06wj-0985400000-4a6a515f338212d7304d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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355.26437	238.0
448.25189	574.0
462.26572	1028.0
463.27222	216.0
464.28357	77.0
478.30264	122.0
480.27655	126.0
496.32904	124.0
502.22192	88.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003X7
PEPMASS=498.305309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 103.0261) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003X7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003X7
SCANS=2997
ADDUCT=[M+H]+
EXACTMASS=497.298009239799
FORMULA=N/A
SPLASH=splash10-056r-4972000000-71e0ce656a78929b60ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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76.03993	79774.2
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86.09709	4548.5
91.0547	2293.8
93.07021	11610.2
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100.03962	3114.2
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114.06631	8682.6
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120.71909	2131.1
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263.14218	2758.5
263.17926	5342.2
265.15756	3945.5
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268.17969	2144.6
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273.16309	5039.6
275.1796	6943.2
277.15897	6693.1
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279.1738	3730.7
281.19528	3668.4
281.22641	12920.1
291.17468	5780.3
291.21109	6746.2
292.21613	3207.9
293.19025	7927.8
295.20337	2142.7
305.22614	6559.5
307.20593	4011.1
309.2204	4985.2
310.224	2492.4
315.21078	9330.2
316.21356	3251.4
323.19955	2199.5
323.23621	3438.6
327.2327	3019.1
333.2197	21723.2
334.22556	6786.7
351.2309	8226.8
352.23587	5084.0
369.24292	5687.5
408.25223	3258.9
444.27563	2931.7
498.33829	5460.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003X8
PEPMASS=498.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 103.0608; sirius atomic difference: 4C, 9H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003X8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003X8
SCANS=2998
ADDUCT=[M+H]+
EXACTMASS=497.3327
FORMULA=N/A
SPLASH=splash10-054k-2931500000-756c4d58e95bc4cc64a6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.07	20026.8
83.04963	4395.5
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84.08099	5816.9
85.02859	1163.3
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90.03721	1868.6
91.05437	2689.4
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107.08554	21686.4
107.276	1285.1
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119.08546	18868.3
120.08109	1381.4
120.0891	1395.7
121.06499	6795.9
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123.08048	9801.1
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125.09632	9031.0
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127.0751	2359.5
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166.08623	24156.5
167.1062	5116.6
169.08794	1974.7
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172.12128	1733.1
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174.09605	2560.7
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187.14786	5305.0
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380.29526	5773.4
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407.29605	2218.3
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416.32245	2437.7
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446.29852	10850.9
447.34607	6104.4
462.30215	7424.4
463.306	7344.3
480.31976	1794.0
481.29709	2500.6
497.29718	8993.6
498.29105	2231.4
499.31149	62559.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003X9
PEPMASS=499.746859
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 104.4677; sirius atomic difference: -15C, -25H, 4Br, 1N, -3O, 1Si) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003X9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003X9
SCANS=2999
ADDUCT=[M+H]+
EXACTMASS=498.73955933
FORMULA=N/A
SPLASH=splash10-0f79-1972000000-60166cd63ad89319e5cc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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115.05457	96.0
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124.03802	95.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003XA
PEPMASS=499.746958
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 104.4678) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XA
SCANS=3000
ADDUCT=[M+H]+
EXACTMASS=498.73965802
FORMULA=N/A
SPLASH=splash10-00bi-0795831100-59c2f23990d81abcc854
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003XB
PEPMASS=499.747007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 104.4678) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XB
SCANS=3001
ADDUCT=[M+H]+
EXACTMASS=498.7397072
FORMULA=N/A
SPLASH=splash10-016r-0885910000-e3fe4491f23ec18ae61d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1974.39417	13.0
2004.47058	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003XC
PEPMASS=499.748553
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 104.4694; sirius atomic difference: -15C, -25H, 4Br, 1N, -3O, 1Si) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XC
SCANS=3002
ADDUCT=[M+H]+
EXACTMASS=498.74125323
FORMULA=N/A
SPLASH=splash10-0v6s-0593710100-b3a7e3660a28c323cffa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=499.749613
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 104.4704) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XD
SCANS=3003
ADDUCT=[M+H]+
EXACTMASS=498.74231344
FORMULA=N/A
SPLASH=splash10-00p0-0664931100-14aa3e9a2d99124ae2f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003XE
PEPMASS=499.750123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 104.4709) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XE
SCANS=3004
ADDUCT=[M+H]+
EXACTMASS=498.74282342
FORMULA=N/A
SPLASH=splash10-0fbi-1685942200-9edb4c133070625c4715
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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466.2616	110978.5
467.26498	2051.1
484.27081	14925.1
501.2796	20935.5
502.2673	7355.1
END IONS

BEGIN IONS
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502.28226	1807.4
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003XJ
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CHARGE=1
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FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
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NAME=Candidate bile acid C23_trihydroxy (delta mass 106.9203) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XJ
SCANS=3009
ADDUCT=[M+H]+
EXACTMASS=501.192185108743
FORMULA=N/A
SPLASH=splash10-004i-4965020000-e923bb5fa1b0dfd42f84
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.19824	906.9
55.05502	1647.1
56.05027	1689.2
59.06114	5763.7
67.05488	1887.3
68.85613	1075.6
69.03421	2877.8
69.07075	4802.4
70.06538	36227.9
71.04978	1357.7
71.06928	1305.9
72.08104	20015.3
74.0602	8741.5
79.05449	1118.7
81.06605	1850.9
81.07063	7652.6
83.08591	1462.9
84.04523	6987.1
84.07717	1409.5
84.08154	8177.8
84.29025	1139.5
85.02893	2519.4
85.04026	1541.3
86.09647	79194.0
87.10045	2349.8
88.04008	3054.6
91.05494	2419.1
93.07069	5463.0
95.04978	2145.9
95.08571	11754.7
97.06618	1383.2
98.06075	1277.6
101.07174	1886.6
102.05625	5807.3
104.05343	2117.4
105.07044	4025.6
107.0491	9158.8
107.07414	7095.7
107.08668	7818.8
108.08198	7239.8
109.06627	1767.2
109.10153	8788.1
110.07237	7178.9
111.08121	2148.2
116.07087	11139.4
118.08743	2618.9
119.08697	5514.9
120.06701	2151.8
120.08079	22707.6
121.06583	2239.7
121.10287	6776.4
122.09772	1400.1
123.08161	2359.1
124.07597	22755.4
125.09758	1826.7
126.02206	99157.1
126.09268	1587.9
128.01878	2342.4
128.10857	8576.9
129.10388	6269.1
130.05121	1933.5
130.06696	2866.2
130.08737	2011.7
131.08664	2594.0
132.08189	1329.3
132.1037	7078.6
133.10312	6564.6
134.09775	1560.1
135.08209	1742.7
135.11848	6463.6
136.06837	1515.8
136.07585	9691.6
137.09769	1574.1
138.09283	1717.4
140.0694	2178.4
141.0932	1414.5
141.10342	2776.3
143.08755	2375.1
143.11951	2501.9
145.1032	8223.1
147.082	1476.5
147.11752	10417.4
148.07697	4945.9
149.09737	2404.1
149.13397	3052.7
151.11363	1862.3
155.08549	1634.1
156.078	1779.2
157.10205	2970.1
157.13499	1671.6
159.09155	17582.5
159.11665	15048.6
161.09711	1942.5
161.13255	10589.8
163.11423	6607.8
165.12851	1317.5
169.1012	2073.9
170.06236	1758.4
170.11787	1231.1
171.11827	5743.0
173.09811	1460.5
173.131	9208.5
175.11391	1983.5
175.14978	4414.5
176.25647	1257.7
180.10439	5077.1
181.10396	2243.5
183.11842	2620.7
185.13463	6125.1
186.13782	1286.5
187.08961	2514.0
187.11067	1930.2
187.15045	2707.9
197.13448	6045.9
198.09485	13999.6
199.09845	2401.9
199.15089	8206.3
201.12776	4918.8
201.16632	4768.9
206.08513	1603.3
209.13438	1982.1
211.09926	3340.7
212.10645	9902.4
213.12816	1419.0
213.16626	2752.5
215.14215	10191.9
217.15891	1519.6
224.11035	2005.5
226.10199	3313.6
226.12257	74435.2
227.10652	2578.5
227.12898	11608.6
228.13902	1712.8
229.13638	9758.7
229.15927	11092.7
230.14035	2534.2
236.11003	1495.7
237.13617	1292.7
239.18263	2351.2
241.19482	7992.6
243.17592	1360.9
249.12607	1734.4
249.16684	2282.8
252.1028	11228.2
253.1113	6138.1
253.19786	1675.2
254.1172	20448.1
255.12473	1983.3
263.18051	1780.6
269.19113	4664.7
271.07855	1389.8
271.14328	26835.4
272.13177	16014.0
272.15601	2053.0
274.11642	2170.1
279.21329	2239.7
281.19614	2631.9
281.23044	15274.4
282.23196	4464.5
295.21368	1670.9
295.24573	6389.7
297.15903	16867.2
298.1662	5248.8
299.23978	4369.7
300.24399	1623.3
301.15619	2256.5
305.22495	11690.0
318.18445	2048.8
323.23633	25297.8
324.24017	9352.0
335.17993	6695.6
336.18448	1552.5
341.24835	8935.6
342.25354	1852.3
347.12747	1609.5
359.2598	1811.2
377.12408	6445.9
377.18454	12934.4
378.12408	95258.4
378.19858	2699.0
379.13129	92786.9
380.13507	17782.5
396.16605	4941.6
447.3558	6070.3
448.25128	16612.6
449.25858	4360.5
466.26263	16160.3
467.27353	6660.8
502.20099	97736.8
503.20258	31375.0
503.31216	1676.7
504.21536	7628.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003XK
PEPMASS=502.283638
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0044; sirius atomic difference: 6C, -3H, 5N, -2O); spectral match to CCMSLIB00005465627, "2-((3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XK
SCANS=3010
ADDUCT=[M+H]+
EXACTMASS=501.276338244569
FORMULA=N/A
SPLASH=splash10-004i-1932100000-bb7b985466f5f6f52fd5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.47475	1337.8
54.55241	1561.1
55.05499	6045.0
56.05019	2464.2
59.06078	10741.1
60.0451	1288.7
67.055	9726.9
69.03384	14777.6
69.07047	5795.3
70.06534	31588.4
71.04974	2101.4
71.0689	1531.5
72.08099	19488.8
74.06066	2495.8
79.05491	6804.2
81.06995	34356.0
83.08627	9603.3
84.04511	7559.0
84.08154	7022.0
84.92567	1262.8
85.06509	2021.7
86.09643	63873.8
87.05608	1452.6
87.10024	2985.8
91.05502	9694.4
93.06992	27472.7
95.08546	65471.8
97.06548	2786.7
97.10159	2523.5
102.05591	1934.1
104.05354	2499.8
105.06988	32305.3
107.04903	11170.3
107.08549	38302.7
108.01127	19913.2
108.08952	2917.5
109.06559	2895.0
109.10117	56275.8
110.07227	6714.5
110.10588	7397.9
111.08134	5387.9
111.11834	2224.6
116.07196	9556.7
117.07126	10337.1
118.08721	3266.8
119.08552	33665.5
120.08214	16110.8
120.08698	2560.7
120.08968	2277.2
121.06592	7203.9
121.10125	54016.2
122.10569	3495.3
123.08166	9357.7
123.1167	14418.1
124.07719	2584.4
125.09721	3017.9
126.02204	931596.7
127.01262	1663.9
127.02663	17877.3
128.01785	29828.6
128.10852	6905.9
129.07069	2065.4
129.10341	5571.4
130.06644	2844.8
130.0878	3306.6
131.08582	31578.7
132.08154	2037.4
132.09052	2010.7
132.10341	7164.0
133.10126	40976.7
134.10583	6293.6
135.08202	2418.1
135.11699	34564.9
136.07727	8926.9
136.12126	3340.9
137.06114	2827.2
137.09755	7871.4
137.13322	1975.5
138.57533	1520.7
139.1129	1855.1
141.07031	1584.1
143.08585	16656.8
143.11934	3144.1
144.08156	1886.5
145.10133	42152.1
146.10562	5634.4
147.082	3045.1
147.11685	57254.4
148.078	2127.5
148.12196	6984.9
149.09654	13961.2
149.13257	23954.1
150.13744	1960.7
151.11374	1713.0
155.08545	15803.5
157.10114	34407.1
158.10573	2755.5
159.08081	3518.5
159.09398	23514.6
159.10457	3410.4
159.1167	103070.7
160.1223	12416.2
161.09618	14499.7
161.13231	87828.2
162.13634	11740.6
163.11157	18528.6
163.15028	10072.4
164.11707	1685.9
165.12943	5823.7
166.08847	1760.8
169.10086	10712.2
170.0625	1932.3
171.11662	34287.8
172.12218	2932.9
173.09811	8910.6
173.13249	53137.6
174.13835	6363.1
175.11435	22272.7
175.14801	35989.5
176.11688	1823.6
176.1537	6485.3
177.12779	17345.2
177.16498	2769.1
179.10837	2777.1
179.14584	1763.8
180.10364	3313.3
181.10397	12587.7
183.11671	18270.8
185.09715	3590.9
185.13246	48665.4
186.13821	9701.4
187.08928	2318.6
187.11302	7083.8
187.14806	25290.8
188.15315	2896.3
189.12987	8964.5
189.16629	8057.3
191.14439	3341.6
194.05122	2112.9
195.11971	14779.7
196.12189	1778.3
197.13304	23202.1
198.13809	5464.1
199.11354	10333.1
199.14835	64910.3
200.15483	8436.8
201.12753	11832.4
201.16396	29479.0
202.13191	2092.4
202.16989	3233.3
203.146	7930.3
203.18146	2458.6
205.1604	2669.9
207.11919	7989.2
209.13251	17511.1
210.13745	2554.6
211.14806	26435.9
212.15297	3585.2
213.12816	22881.8
213.16345	35326.6
214.13208	1861.2
214.16995	3237.7
215.14267	30796.0
215.18127	5748.9
216.14941	8023.6
217.15839	10493.1
218.16394	2169.6
221.13507	3100.9
223.1483	18957.0
225.1635	19505.7
226.12456	3007.9
226.17001	2520.7
227.14316	26980.9
227.17879	14955.7
228.14815	2210.9
229.15742	24682.8
230.14168	2274.4
230.16455	2515.5
231.14037	1932.3
231.17607	2219.5
233.15546	1922.7
235.15051	9611.1
236.15402	1849.3
237.16672	8666.5
239.17902	14014.1
240.18695	2910.6
241.15945	15014.3
241.19185	10911.8
242.20081	1713.5
243.17709	7040.2
248.09776	2217.6
249.16315	15587.5
250.1705	6033.2
251.18277	8534.4
252.18588	2662.2
253.16319	7540.0
253.19443	15514.8
254.20613	6902.5
255.17674	3438.9
255.21341	8934.7
256.21628	1990.8
257.19211	2188.2
263.17892	47225.7
264.18655	8101.9
265.19772	3428.5
267.17377	14225.7
268.18048	2155.0
269.18842	10876.0
269.22977	8186.7
271.20868	5553.7
271.24414	3602.9
272.12991	1837.6
272.24988	2162.3
274.11075	13229.8
276.13025	2069.3
277.19809	6472.6
279.20993	40363.6
280.2128	10681.6
281.1644	3219.6
281.1944	29777.5
281.22513	136540.2
282.19763	8909.6
282.22861	41737.3
283.20883	2145.4
286.10907	16564.3
288.1297	8651.1
291.2135	1811.6
293.22983	3601.5
295.21024	5502.4
295.24078	56422.5
296.24411	12755.4
297.19135	3068.8
297.22546	7623.7
298.22653	2322.2
299.20474	4402.4
299.23572	50200.1
300.12476	15573.2
300.23969	13798.8
301.15796	6265.4
302.14578	2480.9
305.19168	6798.3
305.22519	101598.1
306.2291	27079.5
311.23593	10415.1
313.25082	15047.7
314.25882	2444.4
318.18411	2350.5
323.2363	253180.4
324.23956	77703.0
325.2482	7709.9
341.20987	4247.2
341.24741	106502.9
342.25031	32948.4
359.25937	15235.0
360.2644	3607.7
378.1312	8091.5
379.13641	6452.9
436.25864	8944.0
447.3476	25787.3
448.19479	3878.4
448.25146	111319.2
449.25458	36680.8
450.26208	9881.3
451.72214	1850.7
466.26221	180610.8
467.26575	73067.0
468.20456	2860.3
468.26215	19302.4
483.30164	3034.2
484.28882	8531.8
485.28146	2622.6
501.30328	13307.1
502.21014	6821.9
502.31393	13933.6
503.3111	8597.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003XL
PEPMASS=502.28435
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0052; sirius atomic difference: 6C, -3H, 5N, -2O); spectral match to CCMSLIB00005465627, "2-((3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XL
SCANS=3011
ADDUCT=[M+H]+
EXACTMASS=501.27705043833504
FORMULA=N/A
SPLASH=splash10-004i-1932100000-b2de2bc7db341fc20240
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.055	3135.3
56.05011	2220.2
67.05498	9690.9
69.03383	14534.2
69.06747	1609.1
69.07022	10614.3
70.06543	27421.3
71.0499	1498.4
72.08102	23518.2
74.06089	6356.7
79.05472	4147.3
81.03397	1628.6
81.07001	27610.6
82.07398	1329.0
83.04955	5106.2
83.08627	7137.7
84.0452	6587.1
84.08163	8040.7
85.06566	1777.0
86.0965	73667.2
87.05589	3081.3
87.10011	5146.6
91.05505	7352.4
93.06995	27034.0
94.07394	1703.9
95.04989	2569.2
95.08551	56171.7
96.08949	2568.9
97.06588	6579.6
97.10178	1902.7
98.06995	1544.4
101.07167	2319.1
102.05583	2586.5
104.05367	1622.2
105.06998	29212.3
106.07445	1336.5
107.0494	12238.6
107.08566	33422.0
108.01139	16428.3
108.08977	1876.2
109.06574	6431.8
109.10125	44699.8
110.07206	3312.0
110.10567	2814.5
111.0815	3070.0
116.07194	9059.1
117.07104	6072.2
118.08762	2757.4
119.08577	34443.6
120.08215	15730.8
120.08979	5948.9
121.0662	6710.8
121.10127	49308.1
122.10512	3520.1
123.08186	11004.5
123.11685	12008.0
124.07671	2828.4
125.09717	3329.5
126.02213	764080.6
126.09225	2318.8
127.02695	17802.7
128.01781	23213.7
129.07115	1608.9
129.10362	2636.3
130.06607	2342.8
130.08769	1608.6
131.086	22594.7
132.10356	6013.7
133.10143	41314.7
134.10599	2179.8
135.082	5768.2
135.11708	32479.4
136.07751	7712.0
136.1219	2252.7
137.09779	6745.3
137.1339	1662.1
139.11325	2851.0
141.10321	1512.7
143.08562	14195.9
143.10979	1756.1
143.11998	6764.1
145.10143	40427.6
146.10657	6876.5
147.08066	3134.3
147.11707	48268.5
148.07721	1567.3
148.12222	5421.6
149.09633	13122.4
149.13258	18115.9
150.13762	2474.4
151.11378	2717.3
151.15091	1455.1
155.08551	14799.3
156.07849	2142.6
157.10103	29359.4
158.1064	6596.8
159.08183	3949.5
159.09337	8652.4
159.11691	86875.2
160.12042	11808.7
161.09602	17204.9
161.13249	75937.0
162.13805	8129.8
163.11171	14994.0
163.15022	7164.6
164.07141	2086.0
166.08789	3654.0
169.10341	8575.7
171.07994	2229.0
171.11676	23663.8
172.12167	1932.1
173.0985	7596.8
173.13268	43870.7
174.13808	7456.0
175.11188	19819.2
175.14816	29641.3
176.15366	6493.7
177.12784	12829.7
177.16534	1796.8
179.10909	2640.3
180.10396	2982.1
181.10371	8628.6
182.08281	2857.7
182.10725	2302.2
183.11646	15091.7
185.0974	2648.2
185.13268	42679.4
186.13768	6830.3
187.11272	7162.6
187.14774	22543.6
188.15387	2109.5
189.12985	7199.6
189.16554	6244.8
191.14526	3018.0
193.10443	1962.7
194.05165	1841.3
195.11725	12760.4
196.12384	1683.7
197.13298	22048.0
198.13789	1719.6
199.11406	7488.6
199.14847	56370.1
200.12093	1362.5
200.15486	8097.5
201.12723	17016.3
201.164	26274.6
202.13364	1959.8
202.16997	2803.0
203.14554	9219.7
203.18277	2263.4
205.97363	1524.9
206.08202	1753.5
207.12022	5968.9
208.06726	1575.7
209.1329	15134.1
210.13777	2434.5
211.14816	18884.1
212.15393	6158.1
213.12816	19362.9
213.16342	25986.0
214.13382	2032.1
214.16907	3412.0
215.14313	23626.5
215.18137	5275.9
216.14874	1973.8
217.16159	8470.5
221.13481	5630.8
223.15138	9178.8
224.15495	2106.3
225.16418	10868.3
226.1711	2094.6
227.14317	21263.9
227.18263	11956.1
229.1588	19918.5
229.19679	1458.0
230.16422	3092.7
235.15144	6892.1
237.16714	8237.5
239.14717	1585.4
239.17993	13647.3
240.18547	2758.1
241.16217	7134.6
241.19528	4503.1
243.17787	5583.2
245.15607	2055.7
245.19145	1968.4
248.09645	2303.1
249.16373	18043.6
250.16878	2730.0
251.15796	1876.1
251.18243	8479.8
252.18636	3275.5
253.16144	2853.1
253.19431	12657.3
254.20171	2944.1
255.1758	2295.3
255.21381	7678.0
263.15158	2342.5
263.17883	31929.8
264.18628	8773.9
265.19775	2663.6
267.17862	8224.3
269.19296	8340.2
269.22946	5846.0
271.21039	3456.9
271.24396	4881.6
274.11511	8800.2
277.19595	5182.6
279.21014	35782.0
280.2132	12065.6
281.19452	23219.2
281.22528	117977.7
282.19824	5523.8
282.22913	29802.7
283.23657	2344.0
286.11044	12654.9
287.14178	2326.7
288.13068	7379.0
293.22885	2035.4
295.20917	6192.7
295.241	49988.6
296.21399	2523.1
296.24377	14189.4
297.22522	8819.5
298.16989	1803.6
298.22781	2273.1
299.20502	5809.1
299.23563	42081.8
300.12619	15609.9
300.23978	10332.7
301.15897	3185.0
302.14557	2489.2
305.22562	80829.2
306.22937	23643.5
311.24182	7243.3
313.25217	10158.0
323.18298	6664.9
323.20123	9956.5
323.23633	219638.8
324.20432	3162.7
324.23969	64128.5
325.24695	3544.2
328.16022	1658.1
341.20914	3036.2
341.24753	89067.4
342.18652	1655.3
342.25067	26639.3
343.25742	2469.2
345.15067	8847.7
359.25864	13292.8
360.26779	2979.3
378.12802	1976.9
379.13803	3469.3
386.19122	2065.2
410.09317	1739.4
436.25745	6247.6
437.26364	2934.8
447.34735	23154.7
448.19516	5112.2
448.25186	92832.5
448.35733	4431.3
449.25421	32776.6
450.26242	6860.8
466.26245	161957.0
467.26587	51468.5
468.2728	9616.1
484.28198	7607.7
485.28931	1902.3
502.21368	2030.1
502.32135	5578.3
503.24008	1768.8
503.30469	5435.7
504.23004	1929.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003XM
PEPMASS=502.283571
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0044; sirius atomic difference: 6C, -3H, 5N, -2O; buddy atomic difference: 2C, 5H, 1N, 2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XM
SCANS=3012
ADDUCT=[M+H]+
EXACTMASS=501.276270704989
FORMULA=N/A
SPLASH=splash10-004i-1922100000-ebbd35ad8cc52497ecc7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.5912	971.0
54.57707	921.7
54.58631	1007.3
55.05491	1071.2
57.00619	972.1
59.06092	17237.1
59.44607	941.8
61.56031	1188.3
67.05465	2162.5
69.03381	2095.2
70.06557	6569.9
72.08115	6151.8
79.05466	1678.6
81.06993	9167.3
84.08105	2675.8
85.06487	1333.8
86.09657	21218.7
89.05991	1408.8
91.05417	2070.0
93.06991	7881.9
95.04854	1347.3
95.08565	18426.8
97.0647	1697.5
99.0799	1266.9
105.06977	7698.2
107.04905	4731.9
107.08556	11197.9
108.0114	2237.5
109.10107	11513.9
110.07126	5880.4
111.08097	1240.9
116.07101	1795.5
119.08551	12015.3
120.08071	12031.2
121.06591	1590.4
121.10142	10592.8
123.08049	2896.9
123.11689	2407.0
125.09605	1348.7
125.10681	1656.0
126.02203	178239.4
126.09136	5984.3
127.02583	1527.3
131.08585	6533.8
133.1013	11503.5
135.08014	2203.1
135.11687	9461.4
136.0752	2207.8
137.05949	1470.3
137.09602	2965.2
141.10245	2819.5
143.08542	2442.8
143.1171	2017.6
144.10194	8320.1
145.10138	13038.1
147.11696	14622.0
148.00389	1653.1
149.09622	1510.1
149.13234	1927.1
155.08572	5743.3
157.10155	10147.0
159.11702	24764.1
160.12029	2432.5
161.09656	1954.5
161.1328	21488.9
162.13559	2080.2
163.11128	4963.3
163.14911	1368.9
169.10185	1700.6
171.11656	7672.9
173.09573	1152.8
173.13237	14129.2
175.11198	1899.7
175.14828	8649.9
177.12738	1798.1
180.10225	1518.3
181.1012	2335.3
183.11649	4792.5
185.13216	12019.5
187.11098	1777.7
187.14806	6173.3
189.16559	1486.3
191.14224	1592.0
195.11699	1781.8
197.13197	8084.7
199.14787	14419.2
201.12642	3003.2
201.16406	5736.5
203.14218	1959.4
206.1174	12156.0
209.13257	5660.8
211.14856	5370.8
213.12651	6501.4
213.16339	8814.1
215.14247	8723.5
217.15903	1323.9
223.14902	1536.2
225.16335	1959.8
227.14307	5662.8
229.15828	2065.7
235.14786	1433.8
237.16212	1653.2
239.18007	5945.7
241.19312	1229.6
249.16313	2098.5
255.21129	1374.9
263.17975	6381.1
272.17438	1671.0
274.11017	2168.2
279.21207	5274.1
280.2132	1819.9
281.19025	5478.5
281.2258	23410.6
282.2301	7563.0
286.11096	2817.8
288.12729	2810.7
291.1701	4930.8
295.24115	11104.4
296.24377	1999.5
299.23645	9034.6
300.12598	2537.2
300.16965	2383.7
305.22519	17201.1
306.22821	5582.6
309.1803	7129.3
323.23688	52160.2
324.23929	13275.5
341.24747	20020.0
342.25119	5612.8
359.2576	1439.6
447.34781	4865.6
448.25162	25887.5
448.3476	1932.9
449.25647	9891.0
457.23337	2951.0
466.26236	34913.2
467.26273	15254.8
501.28125	1859.1
503.30316	11245.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003XN
PEPMASS=502.282826
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0036; sirius atomic difference: 5C, 1H, 1N, 2O; buddy atomic difference: 2C, 5H, 1N, 2O, 1S); spectral match to CCMSLIB00005465627, "2-((3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XN
SCANS=3013
ADDUCT=[M+H]+
EXACTMASS=501.275525571672
FORMULA=N/A
SPLASH=splash10-00ba-0955200000-f0be18a34c5f4eea68ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.26542	1244.5
70.06564	2644.8
72.08105	1931.9
72.95369	1326.0
74.09689	2545.8
80.05999	1348.2
81.07019	5663.1
84.08133	2960.2
86.09699	1622.2
92.66304	2483.8
93.07044	1798.2
95.04983	1710.2
95.0806	1442.0
95.08575	12110.4
105.06968	2724.0
107.08596	9015.2
107.15957	1481.6
109.06464	3286.7
109.10137	7098.3
109.93727	1312.1
110.07187	1433.0
111.76468	1365.1
116.0707	2077.6
119.08482	4776.4
121.10169	13522.5
123.11728	3145.8
126.01387	2163.4
126.02186	185978.0
128.06987	1430.9
131.08568	3020.4
133.10141	5973.4
135.1163	7396.7
137.05853	1647.7
140.06705	1722.2
145.10106	10775.8
147.11578	11698.8
149.09537	1933.2
149.13336	6190.1
157.10127	7577.9
159.11664	26197.4
160.11902	1736.3
161.09579	2625.6
161.13272	25153.3
163.14746	1592.2
166.08508	10299.7
166.63747	1307.1
171.1161	5854.2
172.39914	1395.6
173.13177	12434.1
175.11223	2706.9
175.14716	11712.7
177.12717	2988.6
185.13277	11777.2
187.14699	4966.6
189.16391	1438.0
197.13293	5814.8
199.14842	16867.7
201.12755	2507.8
201.16272	2869.1
203.14174	1666.3
209.13374	1820.1
211.14742	6147.7
213.12831	7485.5
213.16383	11123.1
215.14325	2916.3
217.15953	2177.7
223.14731	2046.7
225.16203	3113.0
227.14246	5623.0
227.17818	2156.1
229.15904	5116.7
239.17487	1765.2
241.15866	3307.4
241.19418	1669.9
248.09593	2157.4
249.16302	2803.8
251.17824	1765.2
263.17862	10037.5
267.17569	5950.8
269.22519	3026.6
274.10822	10439.8
277.19467	2380.0
279.21066	18580.4
281.18976	6258.2
281.2251	84908.7
286.10989	8785.2
288.12643	11762.3
293.22562	1543.4
295.24017	16955.9
297.22339	2435.0
299.20145	2338.4
299.23563	28663.5
300.12637	8940.7
305.22552	36421.6
311.23468	7391.6
313.24927	5993.7
323.23566	135614.0
324.24118	2146.7
329.11307	13349.9
341.24478	45231.2
359.2598	1920.1
361.14001	2021.0
406.21002	1648.1
436.25235	11238.9
448.18463	1575.0
448.24838	72910.5
449.25739	1854.2
458.79904	1677.1
466.26123	28602.9
502.31436	10328.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003XO
PEPMASS=502.284332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0051) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XO
SCANS=3014
ADDUCT=[M+H]+
EXACTMASS=501.27703162832
FORMULA=N/A
SPLASH=splash10-004i-0934300000-e7e66bf7667ea331f258
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.36304	2970.5
92.48454	3004.7
93.07054	3261.9
95.0863	7113.0
105.07066	4866.5
109.10197	6123.1
119.08627	6297.3
121.10159	3684.7
121.91975	2945.5
123.11696	2792.9
126.02233	80296.4
131.08586	2695.9
133.10172	3777.8
135.11734	3614.1
145.10207	4946.7
147.11722	7559.8
157.10167	6276.1
159.11769	8779.2
161.1335	8488.7
171.11813	4352.4
173.13281	5463.4
175.14847	3704.1
183.11713	5310.2
187.14838	3047.0
197.13402	2734.4
199.14874	5668.9
201.12711	4560.1
201.1642	4849.1
209.13284	3510.1
211.14861	4648.9
213.16393	3500.9
227.14359	3144.7
249.16158	2748.6
253.19646	3651.0
263.18021	5510.6
269.2262	3686.3
279.21194	8595.5
281.22626	17908.7
295.24316	7460.0
299.23834	6011.7
305.22668	14810.3
308.10477	3377.3
308.13675	4525.0
323.23743	43935.8
341.2467	18243.0
448.25299	21117.0
461.2532	3755.6
466.26233	38350.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003XP
PEPMASS=502.280849
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0016) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XP
SCANS=3015
ADDUCT=[M+H]+
EXACTMASS=501.273549
FORMULA=N/A
SPLASH=splash10-0gb9-0565951100-40bb26695e73c3cd6acb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.08437	55.0
84.07963	79.0
86.09569	150.0
93.0433	23.0
101.02572	21.0
102.05558	22.0
106.89269	29.0
108.08938	28.0
110.0703	30.0
111.2648	41.0
113.76202	29.0
114.05276	30.0
116.07072	70.0
120.05343	21.0
120.07661	28.0
121.0931	53.0
125.0702	22.0
126.01955	111.0
126.04382	24.0
127.00143	24.0
129.103	74.0
130.05954	23.0
130.08199	23.0
131.06381	23.0
132.08023	45.0
132.10521	30.0
133.09624	19.0
135.05081	24.0
135.07814	18.0
135.11348	67.0
136.07483	23.0
140.06055	19.0
141.10208	15.0
143.08215	35.0
143.11894	28.0
144.0822	46.0
144.43542	19.0
145.1017	34.0
146.84381	25.0
147.1136	53.0
148.00114	29.0
149.06642	20.0
150.05919	31.0
153.0909	25.0
157.0983	22.0
157.13402	14.0
159.07426	28.0
159.1169	32.0
160.10579	23.0
161.13121	55.0
167.0345	22.0
168.08339	28.0
169.09308	22.0
169.13037	17.0
170.09505	29.0
171.10725	22.0
172.04103	19.0
172.11115	30.0
172.19447	13.0
173.05156	22.0
173.1273	43.0
176.14822	18.0
177.03468	26.0
177.09944	22.0
178.09152	22.0
180.10326	14.0
181.09596	19.0
181.11592	24.0
182.08795	20.0
183.11839	23.0
185.12248	40.0
186.1185	41.0
187.01639	33.0
187.07455	13.0
187.13139	15.0
187.15269	33.0
188.04834	26.0
188.10233	22.0
189.12279	27.0
189.16402	15.0
190.0799	25.0
191.07605	20.0
193.10112	26.0
194.0822	23.0
195.10414	47.0
196.13449	26.0
197.10397	31.0
198.08214	22.0
199.09785	23.0
199.14166	39.0
200.14836	25.0
201.11971	54.0
201.25107	16.0
202.10455	13.0
203.04205	49.0
203.17354	27.0
204.04071	18.0
204.13199	40.0
205.1026	34.0
206.09731	12.0
207.11386	31.0
209.13789	47.0
210.10152	31.0
210.15312	24.0
211.01216	27.0
211.06192	34.0
211.12383	47.0
211.15088	32.0
212.09717	17.0
212.15433	22.0
213.08134	21.0
213.12595	25.0
213.1601	47.0
215.14116	68.0
215.17738	36.0
215.84886	17.0
216.14371	21.0
217.07498	12.0
217.13123	24.0
220.10989	27.0
220.14081	23.0
223.14757	56.0
226.11876	48.0
227.14066	35.0
227.168	44.0
228.12437	26.0
229.10138	24.0
229.15834	46.0
230.07677	31.0
231.14531	26.0
231.17009	34.0
232.03973	29.0
233.15779	50.0
235.1429	20.0
237.07014	21.0
239.12376	18.0
239.15903	18.0
239.1815	31.0
240.10754	21.0
240.14034	37.0
241.07568	15.0
241.12909	33.0
243.07494	40.0
244.13196	30.0
245.09752	28.0
245.12895	20.0
246.0759	16.0
249.29268	39.0
251.14972	46.0
253.07899	20.0
256.13989	27.0
257.0827	23.0
257.15805	35.0
259.13159	23.0
260.06747	21.0
260.1889	25.0
261.20111	23.0
262.1395	20.0
263.13168	64.0
263.18188	17.0
264.12399	23.0
267.04248	19.0
267.07507	13.0
270.19156	47.0
271.09671	21.0
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0016) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XQ
SCANS=3016
ADDUCT=[M+H]+
EXACTMASS=501.27352312
FORMULA=N/A
SPLASH=splash10-014i-0664961000-3f1cfb65303d0aa1de5b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000003XR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XR
SCANS=3017
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FORMULA=N/A
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INSTRUMENT_MODEL=maXis impact
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506.25821	479.0
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BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XS
SCANS=3018
ADDUCT=[M+H]+
EXACTMASS=501.27407175
FORMULA=N/A
SPLASH=splash10-0uxr-0686962100-21d8e90470700f7a67ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0023) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XV
SCANS=3021
ADDUCT=[M+H]+
EXACTMASS=501.27420282
FORMULA=N/A
SPLASH=splash10-014i-0565930000-f417bb9577e220bccc88
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003XW
PEPMASS=502.281515
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0023) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XW
SCANS=3022
ADDUCT=[M+H]+
EXACTMASS=501.27421487
FORMULA=N/A
SPLASH=splash10-01b9-0597861000-c9db06595ddea02b9a95
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003XX
PEPMASS=502.28156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0024) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XX
SCANS=3023
ADDUCT=[M+H]+
EXACTMASS=501.27425977
FORMULA=N/A
SPLASH=splash10-0v70-1896882200-4d11e90fb1d19e2e57a3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003XY
PEPMASS=502.281553
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0024; sirius atomic difference: 4C, 1H, 3N, -1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XY
SCANS=3024
ADDUCT=[M+H]+
EXACTMASS=501.27425329
FORMULA=N/A
SPLASH=splash10-0gi0-1775973100-91e2cf8f2250a04aa9d5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003XZ
PEPMASS=502.281622
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0024; sirius atomic difference: 4C, 1H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003XZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003XZ
SCANS=3025
ADDUCT=[M+H]+
EXACTMASS=501.2743224
FORMULA=N/A
SPLASH=splash10-0v00-0685961100-f9025081e0d34b5493bc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1780.92261	36.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Y0
PEPMASS=502.281609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0024; sirius atomic difference: -1C, 1H, 5N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Y0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Y0
SCANS=3026
ADDUCT=[M+H]+
EXACTMASS=501.2743085
FORMULA=N/A
SPLASH=splash10-0udr-1685892100-308773a23ab643265420
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1002.6051	16.0
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1471.71362	15.0
1793.65662	25.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Y1
PEPMASS=502.281636
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0024; sirius atomic difference: 6C, -3H, 5N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Y1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Y1
SCANS=3027
ADDUCT=[M+H]+
EXACTMASS=501.27433629
FORMULA=N/A
SPLASH=splash10-00ba-0945220000-29ad79871323b5e7e380
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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187.11197	83.0
187.14534	114.0
194.04993	92.0
194.11716	77.0
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199.15086	165.0
201.12691	101.0
209.13324	89.0
213.15984	97.0
229.16441	81.0
242.07643	96.0
245.07927	114.0
263.17764	80.0
275.10916	78.0
281.22699	236.0
282.22806	122.0
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297.22021	79.0
299.1163	79.0
299.23615	200.0
300.24451	85.0
305.22623	176.0
323.23734	649.0
324.24478	109.0
341.24646	302.0
342.24326	115.0
384.1452	78.0
386.18362	325.0
387.19186	79.0
448.2507	378.0
449.25714	97.0
466.26367	224.0
468.26328	87.0
500.29904	177.0
501.23892	85.0
501.29401	90.0
502.31631	136.0
503.25476	90.0
506.27698	132.0
507.26297	91.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Y2
PEPMASS=502.281822
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0026; sirius atomic difference: -5C, 1H, 5N, 6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Y2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Y2
SCANS=3028
ADDUCT=[M+H]+
EXACTMASS=501.27452168
FORMULA=N/A
SPLASH=splash10-014i-0465972000-9d4d31cc3e48dc380eae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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100.04269	24.0
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120.07905	54.0
122.08362	25.0
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127.08446	22.0
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130.1001	26.0
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133.06087	23.0
136.07362	22.0
143.08278	41.0
143.11908	26.0
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153.61076	20.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Y3
PEPMASS=502.281912
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0027) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Y3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Y3
SCANS=3029
ADDUCT=[M+H]+
EXACTMASS=501.274612381891
FORMULA=N/A
SPLASH=splash10-017i-0983000000-b7bacf9d19b11ad32cf4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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66.2318	1093.3
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248.11449	1477.4
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300.1264	1455.9
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382.08966	1539.8
448.24768	8395.2
461.25079	1798.3
466.26132	5229.2
502.30011	9871.7
503.28745	2189.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Y4
PEPMASS=502.28399
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0048; sirius atomic difference: 1H, 3N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Y4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Y4
SCANS=3030
ADDUCT=[M+H]+
EXACTMASS=501.27668991
FORMULA=N/A
SPLASH=splash10-008a-0895200000-60b1d80dc5aded72f395
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Y5
PEPMASS=502.282094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Y5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Y5
SCANS=3031
ADDUCT=[M+H]+
EXACTMASS=501.27479435
FORMULA=N/A
SPLASH=splash10-014i-1664962100-35b9ea21be74e5c42176
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Y6
PEPMASS=502.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0028) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Y6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Y6
SCANS=3032
ADDUCT=[M+H]+
EXACTMASS=501.2747005
FORMULA=N/A
SPLASH=splash10-014i-0697850000-1fe1bfbe62376018d8a0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Y7
PEPMASS=502.282047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0028) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Y7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Y7
SCANS=3033
ADDUCT=[M+H]+
EXACTMASS=501.27474688
FORMULA=N/A
SPLASH=splash10-014i-0775960000-d1eb229a8edf5b51f340
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Y8
PEPMASS=502.282381
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0032) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Y8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Y8
SCANS=3034
ADDUCT=[M+H]+
EXACTMASS=501.27508122
FORMULA=N/A
SPLASH=splash10-014i-0442920000-e6985454973ee186160f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=502.282231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.003; sirius atomic difference: 4C, 1H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YB
SCANS=3037
ADDUCT=[M+H]+
EXACTMASS=501.27493133
FORMULA=N/A
SPLASH=splash10-014i-0564951000-c90adc0456289c71378e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003YC
PEPMASS=502.282243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.003; sirius atomic difference: 1H, 3N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YC
SCANS=3038
ADDUCT=[M+H]+
EXACTMASS=501.27494286
FORMULA=N/A
SPLASH=splash10-0v09-0694741200-5568110e7d808ea94248
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003YD
PEPMASS=502.282264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0031); spectral match to CCMSLIB00005465627, "2-((3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YD
SCANS=3039
ADDUCT=[M+H]+
EXACTMASS=501.2749636
FORMULA=N/A
SPLASH=splash10-000b-0895200000-4f5212208085455cf300
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.06927	69.0
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450.27127	70.0
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466.25922	279.0
467.26505	217.0
468.26892	68.0
469.25189	68.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003YE
PEPMASS=502.284291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0051; sirius atomic difference: -1C, 1H, 5N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YE
SCANS=3040
ADDUCT=[M+H]+
EXACTMASS=501.27699101
FORMULA=N/A
SPLASH=splash10-014i-0665941000-5868b4c51c6e37c6945a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YH
SCANS=3043
ADDUCT=[M+H]+
EXACTMASS=501.275095479804
FORMULA=N/A
SPLASH=splash10-004i-1943110000-492a6ebf124ab59127ab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.81861	1269.5
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72.39129	1339.5
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80.71152	1339.5
81.07034	5676.5
84.08124	9178.7
86.09667	2233.5
87.04438	1451.5
93.07023	5528.1
95.04951	1617.6
95.06059	2893.4
95.08613	14847.5
99.04653	1182.2
105.07001	3435.1
107.04939	2049.7
107.08573	6064.0
108.01172	2637.4
109.1014	14566.3
111.29901	1230.1
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119.08587	2480.5
121.10133	9097.2
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131.08546	3119.8
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137.0601	1399.2
140.06793	9512.5
143.0845	1982.3
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147.11649	12114.0
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149.13255	5568.1
155.08531	3030.0
157.10118	5750.9
159.11679	25908.8
161.09631	5502.1
161.13246	22261.5
163.1104	1677.1
163.14825	2719.6
169.10107	1708.5
171.11662	5683.1
173.13237	14156.2
175.11154	3340.2
175.14783	10493.8
177.12675	1853.0
181.10135	1612.2
183.11655	2082.7
185.1324	11663.7
187.11186	1949.1
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189.12692	1557.2
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199.11185	2298.9
199.14772	17711.4
200.15208	1545.1
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201.1638	9014.4
209.13214	3010.2
211.14824	2522.6
213.12701	7559.4
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217.15791	3343.6
221.13373	1821.0
223.14819	3055.5
225.16397	2812.8
227.1431	6452.1
227.17931	2420.7
229.15842	6080.0
237.16081	1800.1
239.17857	5320.4
241.15924	3001.1
249.16368	7189.5
252.22354	1516.4
255.17403	1643.4
255.20943	3090.3
263.17859	16584.2
264.66748	1417.2
267.17429	1663.9
269.19064	1638.7
274.10965	2165.6
277.19308	2457.6
279.21036	16274.9
281.19043	11883.0
281.22638	51543.2
286.11072	6777.4
288.12637	3314.6
293.22504	1489.2
295.24094	24277.8
297.22128	3433.5
299.23611	28426.0
300.12592	2714.8
305.22604	42354.4
311.23703	1856.5
313.25244	2688.8
323.23657	115166.9
324.23975	2065.1
341.24753	38572.8
347.12335	6024.2
359.25763	2065.1
386.18359	6415.0
396.32755	1912.2
414.3364	13837.4
431.36194	3094.1
436.25214	2160.5
448.25058	32096.5
466.26166	13529.6
467.26227	1879.7
467.39899	2972.0
484.35056	14770.5
484.42523	6240.9
485.41006	14873.5
502.29657	2849.7
502.36295	48597.6
502.43616	25407.4
503.34662	1672.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003YI
PEPMASS=502.282352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0032; sirius atomic difference: 6C, -3H, 5N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YI
SCANS=3044
ADDUCT=[M+H]+
EXACTMASS=501.27505238
FORMULA=N/A
SPLASH=splash10-014i-0786941000-eef9aa94248eb4bd30ba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1302.97607	23.0
1401.49548	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003YJ
PEPMASS=502.282341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0031; sirius atomic difference: -1C, 1H, 5N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YJ
SCANS=3045
ADDUCT=[M+H]+
EXACTMASS=501.27504134
FORMULA=N/A
SPLASH=splash10-014i-0675941000-a72b104c87c9312f1837
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003YK
PEPMASS=502.282412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0032; sirius atomic difference: 4C, 1H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YK
SCANS=3046
ADDUCT=[M+H]+
EXACTMASS=501.27511169
FORMULA=N/A
SPLASH=splash10-0gbi-1895852100-2d5ab409e20d73df7205
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003YL
PEPMASS=502.282499
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0033; sirius atomic difference: 1H, 3N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YL
SCANS=3047
ADDUCT=[M+H]+
EXACTMASS=501.27519882
FORMULA=N/A
SPLASH=splash10-0umr-1896863200-6b3cd725df849ff9a0c6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003YM
PEPMASS=502.282481
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0033) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YM
SCANS=3048
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-014i-0665962100-93d6bdf71ffe1484f4d1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003YN
PEPMASS=502.282554
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0034) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YN
SCANS=3049
ADDUCT=[M+H]+
EXACTMASS=501.27525353
FORMULA=N/A
SPLASH=splash10-016r-0786941100-46081ca36ab423e7afbb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0034) [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YO
SCANS=3050
ADDUCT=[M+H]+
EXACTMASS=501.27525417
FORMULA=N/A
SPLASH=splash10-0gic-1665973100-84dd4300b63358ccff43
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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PEPMASS=502.282514
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0033; sirius atomic difference: 1H, 3N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YP
SCANS=3051
ADDUCT=[M+H]+
EXACTMASS=501.27521421
FORMULA=N/A
SPLASH=splash10-01b9-1885961100-6eadf5592a3be144e2c0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003YQ
PEPMASS=502.282561
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0034; sirius atomic difference: -1C, 1H, 5N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YQ
SCANS=3052
ADDUCT=[M+H]+
EXACTMASS=501.2752612
FORMULA=N/A
SPLASH=splash10-01pk-0984100000-3c342bbd5ce9f55849c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
107.08073	57.0
121.10291	60.0
123.07923	65.0
126.02171	93.0
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282.23364	64.0
289.06625	87.0
305.23004	129.0
323.23578	79.0
324.25558	74.0
341.25894	74.0
365.9057	76.0
448.25391	91.0
498.15167	65.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003YR
PEPMASS=502.282647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0034) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YR
SCANS=3053
ADDUCT=[M+H]+
EXACTMASS=501.27534713
FORMULA=N/A
SPLASH=splash10-014i-0564920000-f158d20b856b90e058a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003YT
PEPMASS=502.282715
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0035; sirius atomic difference: 6C, -3H, 5N, -2O; buddy atomic difference: 2C, 5H, 1N, 2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YT
SCANS=3055
ADDUCT=[M+H]+
EXACTMASS=501.27541484375
FORMULA=N/A
SPLASH=splash10-00or-1922100000-cee8fe1ac985d9a863e2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05515	1272.7
60.08109	992.4
61.51292	927.4
67.05451	1963.3
69.07059	1324.6
70.0655	7733.7
71.04951	1459.7
72.081	7061.7
73.15849	988.1
81.07004	7990.1
83.04932	1659.7
83.08553	2561.7
84.04451	2000.8
84.08089	8774.7
85.02835	1931.8
86.09649	10409.7
90.58891	1167.2
93.06988	7552.9
95.04892	2285.5
95.08051	1116.7
95.08544	11284.7
96.14175	1221.8
97.0647	1805.9
99.04397	1411.0
105.06994	6106.5
107.04912	2697.3
107.08539	7477.7
108.20827	1035.7
109.0648	2648.2
109.10128	8014.6
110.07128	4636.4
114.09174	1419.2
115.18471	1038.2
116.07047	5878.5
118.07816	2134.4
118.0862	41563.3
119.08566	7581.6
120.08068	5497.8
121.06529	1956.2
121.101	7683.2
123.04417	1778.7
123.08059	1935.4
123.11724	1708.7
124.03941	1188.4
124.07578	1997.6
126.02194	115380.2
126.091	1662.9
128.07014	1380.5
129.10191	1712.8
130.08687	2734.2
131.08551	6488.7
133.0648	1335.5
133.10097	9224.6
135.08049	1472.0
135.11685	6808.2
136.07562	1849.1
137.09558	1477.9
140.0681	6982.2
143.08557	2820.4
144.10162	1745.9
145.10107	6772.9
147.0808	1608.0
147.11673	7787.1
149.0596	2285.0
149.09676	2016.4
153.05385	1405.7
155.0856	1253.0
156.0778	1306.1
157.10135	5016.7
159.11684	14214.7
161.09634	4647.6
161.13205	13682.1
163.11153	1933.8
163.14854	1393.3
166.0864	5909.8
169.09998	1631.0
171.11687	6964.2
173.09564	1941.0
173.13263	8353.0
175.11218	2173.9
175.14784	4896.0
177.12669	4129.6
180.10188	2865.1
183.11617	1940.5
185.09581	1481.0
185.13254	9036.2
187.11157	1450.4
187.14825	4706.8
189.12778	2102.5
194.04857	5185.4
197.13252	2874.3
197.16454	1619.8
199.14819	8865.5
201.12584	2273.1
201.16447	1821.3
207.11772	1655.4
209.13298	2661.4
211.14885	1781.6
213.12845	1485.4
213.16293	5572.0
215.14333	2843.2
217.12282	1495.3
220.1346	1456.2
223.14732	1361.5
225.16252	2926.5
227.14308	4682.7
227.1804	1624.0
229.15775	1785.1
237.16151	4205.4
239.17966	1740.9
249.16357	1914.7
253.19217	1692.2
263.17914	5816.3
278.70093	1181.4
279.21054	4599.4
280.21561	1814.1
281.19232	3343.6
281.22568	18357.1
282.22928	2305.7
286.10944	1499.5
291.16943	1423.5
295.24216	6726.1
296.24356	2213.2
299.23608	6006.7
300.24216	1487.5
305.22641	13545.2
323.23682	37947.2
324.23944	12099.3
329.11304	5145.9
341.24811	12215.7
342.25098	2963.9
360.43582	1220.5
385.21381	1560.5
386.18469	25195.2
387.18912	6404.8
390.43768	1265.8
399.02707	1276.1
447.34671	2306.2
448.25339	16680.0
449.25513	6392.0
466.26227	27373.4
467.26187	8885.7
484.28302	1484.8
502.31631	1992.0
503.24133	4969.3
503.30731	4104.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003YU
PEPMASS=502.282775
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0036) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YU
SCANS=3056
ADDUCT=[M+H]+
EXACTMASS=501.27547523
FORMULA=N/A
SPLASH=splash10-0uxr-0886972100-340cc4026bac915b4e82
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
84.04077	19.0
84.08157	47.0
85.03937	28.0
86.09484	196.0
90.06099	28.0
93.04391	15.0
100.61193	17.0
102.04922	39.0
104.05328	56.0
110.05807	21.0
110.07273	117.0
111.06686	12.0
112.1097	24.0
112.85329	17.0
116.06953	84.0
117.07121	21.0
118.08952	28.0
119.04846	25.0
120.08039	114.0
120.53526	48.0
121.05979	33.0
121.10045	58.0
122.06537	33.0
123.07821	18.0
125.09038	22.0
126.02355	36.0
127.07581	29.0
128.03702	28.0
128.1256	26.0
129.1026	75.0
130.06647	15.0
131.08586	104.0
131.12135	21.0
132.01538	19.0
132.08269	67.0
133.03035	29.0
133.1024	44.0
134.0717	21.0
134.10588	23.0
135.05127	29.0
135.08963	21.0
136.07755	27.0
136.12088	23.0
140.05275	36.0
141.10229	44.0
145.09996	44.0
146.09734	46.0
147.04128	23.0
147.08087	25.0
147.11929	56.0
148.07587	21.0
148.34593	12.0
149.07791	22.0
149.09676	41.0
151.11256	22.0
153.09059	30.0
155.08453	31.0
155.12056	13.0
156.08759	38.0
157.10141	74.0
157.13474	12.0
158.10089	21.0
158.13632	27.0
159.07623	91.0
159.1156	52.0
160.08717	28.0
160.13339	39.0
160.20982	14.0
161.14066	33.0
162.87773	18.0
163.12369	25.0
165.28348	11.0
166.08945	39.0
166.29243	23.0
167.08492	21.0
167.10248	14.0
169.09633	23.0
169.13484	24.0
170.0939	34.0
171.08684	61.0
171.11551	19.0
172.0412	11.0
172.09648	28.0
172.16643	24.0
173.12952	65.0
174.09509	27.0
175.11703	19.0
178.08534	30.0
180.09772	47.0
181.0688	20.0
181.1086	26.0
182.07825	51.0
182.10353	32.0
183.1185	23.0
184.07329	15.0
184.13358	19.0
185.13246	49.0
185.16432	81.0
186.07494	26.0
187.10799	76.0
187.1467	31.0
189.07152	15.0
191.05769	15.0
191.14084	27.0
191.57355	26.0
193.09776	23.0
194.11707	22.0
195.1245	28.0
195.98708	40.0
197.12518	14.0
199.05843	27.0
199.15007	19.0
200.10899	46.0
201.12515	29.0
202.08609	30.0
203.04449	59.0
203.06836	34.0
203.1066	45.0
204.05438	22.0
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205.10222	17.0
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206.39746	15.0
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207.14326	21.0
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208.1456	27.0
211.11334	34.0
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212.13583	21.0
212.16779	16.0
213.09125	20.0
213.15315	27.0
214.11969	26.0
214.15453	23.0
215.14407	79.0
216.11256	57.0
216.14589	47.0
217.11838	72.0
217.90741	14.0
218.0797	30.0
221.08733	33.0
222.87552	17.0
223.05714	26.0
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224.0658	15.0
224.65199	22.0
225.15552	26.0
225.75336	11.0
226.08612	42.0
226.12003	55.0
226.17665	30.0
227.11736	20.0
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229.15417	44.0
230.11201	31.0
230.13409	20.0
230.16063	51.0
232.17932	22.0
233.07916	22.0
233.13843	12.0
233.15155	17.0
234.11555	12.0
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237.18625	20.0
239.08644	22.0
239.10104	29.0
239.13075	40.0
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240.18077	32.0
241.10568	30.0
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243.09206	36.0
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286.10825	13.0
286.16556	25.0
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END IONS

BEGIN IONS
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PEPMASS=502.282774
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YV
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ADDUCT=[M+H]+
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003YW
PEPMASS=502.28285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0036; sirius atomic difference: -1C, 1H, 5N, 3O; buddy atomic difference: 2C, 5H, 1N, 2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003YW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003YW
SCANS=3058
ADDUCT=[M+H]+
EXACTMASS=501.27554988
FORMULA=N/A
SPLASH=splash10-014i-0575931100-6a718a5ee07c8cc9986e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SMILES=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Z0
PEPMASS=502.283195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.004; sirius atomic difference: 4C, 1H, 3N, -1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Z0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Z0
SCANS=3062
ADDUCT=[M+H]+
EXACTMASS=501.2758952
FORMULA=N/A
SPLASH=splash10-0uxr-0776971100-160eff23ee63d3dd52d3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Z1
PEPMASS=502.283128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0039; sirius atomic difference: -1C, 1H, 5N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Z1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Z1
SCANS=3063
ADDUCT=[M+H]+
EXACTMASS=501.27582782
FORMULA=N/A
SPLASH=splash10-0gc0-0557941000-95d548d0603d4f940e2a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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520.54102	34.0
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547.05695	20.0
607.0069	26.0
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670.38953	15.0
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684.90228	25.0
686.33026	16.0
694.32129	21.0
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714.42346	36.0
737.20654	19.0
768.41278	12.0
774.37305	18.0
776.47101	21.0
815.41559	13.0
879.24036	17.0
1005.58673	12.0
1618.48767	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Z2
PEPMASS=502.283192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.004); spectral match to CCMSLIB00005465627, "2-((3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Z2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Z2
SCANS=3064
ADDUCT=[M+H]+
EXACTMASS=501.27589226
FORMULA=N/A
SPLASH=splash10-00di-0495200000-e518a3711447972b73b3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
107.0821	124.0
121.10072	149.0
126.02225	241.0
127.02358	110.0
135.11426	99.0
147.11818	76.0
157.09476	73.0
159.11824	205.0
160.11818	70.0
161.13126	79.0
171.11786	233.0
175.14622	103.0
181.10114	155.0
185.13248	107.0
189.12767	111.0
199.14786	182.0
200.15399	81.0
201.13123	69.0
208.071	96.0
211.15283	128.0
212.14589	91.0
213.12558	359.0
213.16753	271.0
215.14207	127.0
215.18256	146.0
217.16019	105.0
219.1378	74.0
223.14754	85.0
225.16824	67.0
231.17284	80.0
241.15547	108.0
242.16473	75.0
245.06667	85.0
251.18518	73.0
253.18701	81.0
276.06503	83.0
279.21011	370.0
281.19138	213.0
281.22736	635.0
282.2038	99.0
282.23117	198.0
295.02121	71.0
295.24252	164.0
297.21811	128.0
305.22601	246.0
315.233	116.0
322.19269	79.0
323.23923	937.0
324.23956	481.0
338.14023	129.0
341.24661	100.0
342.24756	75.0
357.23834	74.0
375.26929	80.0
448.25058	568.0
449.24945	146.0
450.25699	106.0
466.26419	134.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Z3
PEPMASS=502.283273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0041; sirius atomic difference: 4C, 1H, 3N, -1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Z3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Z3
SCANS=3065
ADDUCT=[M+H]+
EXACTMASS=501.27597338
FORMULA=N/A
SPLASH=splash10-01b9-0454920000-3ac7386df0c5d4b6c8a6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
85.06413	27.0
108.01286	22.0
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952.61664	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Z4
PEPMASS=502.283275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0041; sirius atomic difference: -1C, 1H, 5N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Z4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Z4
SCANS=3066
ADDUCT=[M+H]+
EXACTMASS=501.27597463
FORMULA=N/A
SPLASH=splash10-0umr-1794652200-59159d596c37b39b0596
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1374.82959	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Z5
PEPMASS=502.283217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.004; buddy atomic difference: 2C, 5H, 1N, 2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Z5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Z5
SCANS=3067
ADDUCT=[M+H]+
EXACTMASS=501.27591745
FORMULA=N/A
SPLASH=splash10-016r-0975841000-f3397d586be4b55e93a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1311.72095	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Z6
PEPMASS=502.283251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0041; sirius atomic difference: 4C, 1H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Z6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Z6
SCANS=3068
ADDUCT=[M+H]+
EXACTMASS=501.27595077
FORMULA=N/A
SPLASH=splash10-00ri-1685973100-06b416ee8b4549d2a6d8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1724.22412	35.0
1756.09546	41.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.004) [M+H]+
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Z7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Z7
SCANS=3069
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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448.25232	184.0
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466.22888	83.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003Z8
PEPMASS=502.283204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.004) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Z8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Z8
SCANS=3070
ADDUCT=[M+H]+
EXACTMASS=501.2759037
FORMULA=N/A
SPLASH=splash10-014i-0655930000-0a9e989fc142fafff6ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003Z9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003Z9
SCANS=3071
ADDUCT=[M+H]+
EXACTMASS=501.276006362642
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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448.25317	4352.0
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475.15463	1349.1
503.29886	5826.5
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZA
SCANS=3072
ADDUCT=[M+H]+
EXACTMASS=501.27607205
FORMULA=N/A
SPLASH=splash10-0udi-1694531200-516fc8a1ed50b1535c08
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ZB
PEPMASS=502.283306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0041) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZB
SCANS=3073
ADDUCT=[M+H]+
EXACTMASS=501.27600573
FORMULA=N/A
SPLASH=splash10-0159-0643900000-9fb8c57344242b25a3f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ZC
PEPMASS=502.283445
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0042; sirius atomic difference: -1C, -3H, 1B, 8N; buddy atomic difference: 2C, 5H, 1N, 2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZC
SCANS=3074
ADDUCT=[M+H]+
EXACTMASS=501.27614526
FORMULA=N/A
SPLASH=splash10-0gi0-0765961000-c30770424dfaaffc76af
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=502.28343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0042) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZD
SCANS=3075
ADDUCT=[M+H]+
EXACTMASS=501.27612972
FORMULA=N/A
SPLASH=splash10-014i-0784952100-9b9c13d2d99cec78940a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=502.283403
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0042) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZE
SCANS=3076
ADDUCT=[M+H]+
EXACTMASS=501.27610323
FORMULA=N/A
SPLASH=splash10-014i-0776941000-f2891110a7115cf8035f
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ZF
PEPMASS=502.283478
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0043; sirius atomic difference: -1C, 1H, 5N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZF
SCANS=3077
ADDUCT=[M+H]+
EXACTMASS=501.27617805
FORMULA=N/A
SPLASH=splash10-01bi-1886962100-f7ef08d893df66c948e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=502.283445
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0042; sirius atomic difference: 4C, 1H, 3N, 1O; buddy atomic difference: 2C, 5H, 1N, 2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZG
SCANS=3078
ADDUCT=[M+H]+
EXACTMASS=501.2761447
FORMULA=N/A
SPLASH=splash10-0uxr-0887893100-9f58dfffc635a8fffe79
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PEPMASS=502.283488
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0043; sirius atomic difference: 5C, 1H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZH
SCANS=3079
ADDUCT=[M+H]+
EXACTMASS=501.27618774
FORMULA=N/A
SPLASH=splash10-014i-0464920000-987ab1060920ebdaf6b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ZJ
PEPMASS=502.283599
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0044; sirius atomic difference: 5C, 1H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZJ
SCANS=3081
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ZK
PEPMASS=502.283694
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0045) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZK
SCANS=3082
ADDUCT=[M+H]+
EXACTMASS=501.27639426
FORMULA=N/A
SPLASH=splash10-0udr-1796884210-b683b6d22703dc563c01
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ZL
PEPMASS=502.283646
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0044; sirius atomic difference: -1C, 1H, 5N, 3O; buddy atomic difference: 2C, 5H, 1N, 2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZL
SCANS=3083
ADDUCT=[M+H]+
EXACTMASS=501.2763458
FORMULA=N/A
SPLASH=splash10-01b9-0654972100-d60e44889b17217f4d11
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.01806	24.0
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END IONS

BEGIN IONS
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PEPMASS=502.283896
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0047) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZO
SCANS=3086
ADDUCT=[M+H]+
EXACTMASS=501.27659645
FORMULA=N/A
SPLASH=splash10-014r-0796861100-59c5af2de0ab6c5835b4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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1436.3418	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ZP
PEPMASS=502.283841
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0046; buddy atomic difference: 2C, 5H, 1N, 2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZP
SCANS=3087
ADDUCT=[M+H]+
EXACTMASS=501.27654071
FORMULA=N/A
SPLASH=splash10-014i-0674942000-ef890f9f453f52c11b7c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ZQ
PEPMASS=502.283813
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0046; sirius atomic difference: 1H, 3N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZQ
SCANS=3088
ADDUCT=[M+H]+
EXACTMASS=501.27651302
FORMULA=N/A
SPLASH=splash10-0gki-1786982100-3ae57326ad6d7f881673
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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952.38452	13.0
955.51453	26.0
958.48462	15.0
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1241.42163	23.0
1343.56519	21.0
1365.9082	19.0
1479.76465	19.0
1503.13745	27.0
1957.27991	53.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ZR
PEPMASS=502.283971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0048) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZR
SCANS=3089
ADDUCT=[M+H]+
EXACTMASS=501.27667067
FORMULA=N/A
SPLASH=splash10-014i-0775941100-8ffb52b6bd423c14bd86
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ZS
PEPMASS=502.283944
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0047; sirius atomic difference: -2C, 3H, 2F, 3N, 3O; buddy atomic difference: 2C, 5H, 1N, 2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZS
SCANS=3090
ADDUCT=[M+H]+
EXACTMASS=501.27664415
FORMULA=N/A
SPLASH=splash10-014r-1776962100-dec4d133d04fdfd8a532
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ZT
PEPMASS=502.284031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0048) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZT
SCANS=3091
ADDUCT=[M+H]+
EXACTMASS=501.27673076
FORMULA=N/A
SPLASH=splash10-0gir-0675961000-9608486e14122e027978
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1825.04688	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ZU
PEPMASS=502.284025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0048; sirius atomic difference: 1H, 3N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZU
SCANS=3092
ADDUCT=[M+H]+
EXACTMASS=501.27672527
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ZW
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0048) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZW
SCANS=3094
ADDUCT=[M+H]+
EXACTMASS=501.27674375
FORMULA=N/A
SPLASH=splash10-0gdr-1795761100-1079dc0e58fc4901311c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ZX
PEPMASS=502.284182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.005; sirius atomic difference: -2C, 3H, 2F, 3N, 1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZX
SCANS=3095
ADDUCT=[M+H]+
EXACTMASS=501.2768819
FORMULA=N/A
SPLASH=splash10-014i-0786951000-8dcbd4933b39384fbdd5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1101.04138	25.0
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1450.45374	36.0
1468.90027	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000003ZY
PEPMASS=502.284111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0049) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000003ZY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000003ZY
SCANS=3096
ADDUCT=[M+H]+
EXACTMASS=501.27681131
FORMULA=N/A
SPLASH=splash10-01b9-0985862100-cb2352ea1eb1fb679e3f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000401
PEPMASS=502.284232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.005; sirius atomic difference: -1C, 1H, 5N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000401
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000401
SCANS=3099
ADDUCT=[M+H]+
EXACTMASS=501.2769323
FORMULA=N/A
SPLASH=splash10-01b9-1886961100-b24cf608bf88e8a29a79
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000402
PEPMASS=502.284228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.005; sirius atomic difference: 4C, 1H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000402
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000402
SCANS=3100
ADDUCT=[M+H]+
EXACTMASS=501.27692806
FORMULA=N/A
SPLASH=splash10-014i-0895851100-2c778c2f7c20ab586103
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=502.28424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.005) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000403
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000403
SCANS=3101
ADDUCT=[M+H]+
EXACTMASS=501.27694032
FORMULA=N/A
SPLASH=splash10-014i-0575971100-bd150bf72c14c2395cad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000404
PEPMASS=502.284247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.005) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000404
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000404
SCANS=3102
ADDUCT=[M+H]+
EXACTMASS=501.27694705
FORMULA=N/A
SPLASH=splash10-014i-0665952100-3a3b62777fd08ba8c5cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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PEPMASS=502.284506
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0053) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000409
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000409
SCANS=3107
ADDUCT=[M+H]+
EXACTMASS=501.27720622
FORMULA=N/A
SPLASH=splash10-014i-0443921000-4d13c43bb935b9281f1d
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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PEPMASS=502.284795
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0056) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000040C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000040C
SCANS=3110
ADDUCT=[M+H]+
EXACTMASS=501.27749452
FORMULA=N/A
SPLASH=splash10-014i-0775951000-efe341cb4a47580d28be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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PEPMASS=502.284854
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0057; sirius atomic difference: 4C, 1H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000040F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000040F
SCANS=3113
ADDUCT=[M+H]+
EXACTMASS=501.27755363
FORMULA=N/A
SPLASH=splash10-01b9-0785951000-16b4ff1f73678352ea4e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000040G
PEPMASS=502.284858
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0057; sirius atomic difference: 1H, 3N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000040G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000040G
SCANS=3114
ADDUCT=[M+H]+
EXACTMASS=501.27755755
FORMULA=N/A
SPLASH=splash10-014i-0785961000-5f521afdc1d509912a13
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=502.285007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0058) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000040H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000040H
SCANS=3115
ADDUCT=[M+H]+
EXACTMASS=501.27770732
FORMULA=N/A
SPLASH=splash10-014i-0455940000-af5cec10b1341e43d8ed
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000040I
PEPMASS=502.285079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0059; sirius atomic difference: 1C, 5H, 3N, 1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000040I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000040I
SCANS=3116
ADDUCT=[M+H]+
EXACTMASS=501.27777941
FORMULA=N/A
SPLASH=splash10-014i-0785952100-065268bc00fcf76c1f36
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000040J
PEPMASS=502.285053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0059) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000040J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000040J
SCANS=3117
ADDUCT=[M+H]+
EXACTMASS=501.27775329
FORMULA=N/A
SPLASH=splash10-0gdi-0786961100-13a34cd09a24b1c1daba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000040K
PEPMASS=502.285187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.006; sirius atomic difference: 1H, 3N, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000040K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000040K
SCANS=3118
ADDUCT=[M+H]+
EXACTMASS=501.27788722
FORMULA=N/A
SPLASH=splash10-0gb9-0576951000-01cc3e4c6b4c3773dd50
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000040L
PEPMASS=502.285182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.006) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000040L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000040L
SCANS=3119
ADDUCT=[M+H]+
EXACTMASS=501.2778823
FORMULA=N/A
SPLASH=splash10-0fya-1665893100-92cd9398ee68bb6ce0da
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000040Q
PEPMASS=502.285877
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0067) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000040Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000040Q
SCANS=3124
ADDUCT=[M+H]+
EXACTMASS=501.27857743
FORMULA=N/A
SPLASH=splash10-0gdi-1776972100-465f90933c053fc0363a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000040R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000040R
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ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-004i-1933200000-cf7dded526d13849aae3
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB0000000040S
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SCANS=3126
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000040T
PEPMASS=502.286336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0071) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000040T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000040T
SCANS=3127
ADDUCT=[M+H]+
EXACTMASS=501.27903558
FORMULA=N/A
SPLASH=splash10-0gi9-1796862100-69a2b15be872f9f46b8f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=502.287213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.008; sirius atomic difference: -4C, 3F, 7N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000040U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000040U
SCANS=3128
ADDUCT=[M+H]+
EXACTMASS=501.27991263
FORMULA=N/A
SPLASH=splash10-0f79-1676973110-25682783fa88d1743054
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1713.58936	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000040V
PEPMASS=502.30304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 107.0238; sirius atomic difference: 3C, 1H, 5N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000040V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000040V
SCANS=3129
ADDUCT=[M+H]+
EXACTMASS=501.295739550781
FORMULA=N/A
SPLASH=splash10-076u-2960000000-943dfddebd6b4faef3ba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05482	2136.7
57.07041	1124.6
62.06067	1591.2
67.05476	3928.4
69.03403	1359.6
69.07037	3951.3
69.67104	1153.8
70.06552	4240.1
70.5843	1118.5
71.04951	1127.9
72.08122	3168.6
75.43555	1090.8
78.69291	1197.3
79.0546	1732.9
81.0702	12441.8
82.01646	1202.7
83.04945	2438.1
83.08577	1889.0
84.04477	1270.7
84.081	3614.3
85.02873	4754.8
85.06509	3549.0
86.09669	14292.0
89.06008	1110.7
90.08768	1063.7
91.05437	1714.7
92.05791	1554.0
93.07015	6776.7
93.4119	1171.0
95.01309	1273.2
95.04937	6126.7
95.08573	12706.4
97.06504	4517.4
97.10127	2371.9
98.09661	2596.9
98.98436	3180.1
99.04439	1267.8
101.05988	1404.1
104.05291	1765.8
105.07013	5454.7
106.07355	2193.0
107.08577	9186.3
108.08907	1376.7
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109.10141	7089.4
110.06822	2021.2
110.07182	1418.5
110.08773	1183.5
111.08056	6717.5
112.1124	4085.4
113.05988	2041.1
116.0709	25830.2
117.07002	1341.0
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119.08585	7131.9
120.08105	15957.9
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121.10149	9556.5
123.04424	5180.9
123.08072	4728.2
123.11718	4098.6
125.0599	1544.8
125.09641	3218.0
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127.07561	2153.4
127.08684	2859.9
128.01833	5841.9
130.05051	2543.4
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143.08588	3362.6
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148.12054	1518.8
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149.13297	3379.2
151.07576	2418.4
151.11217	2363.1
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157.10152	5085.2
159.02933	3078.5
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160.04257	1488.7
161.13293	4783.1
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163.11201	4902.3
169.10165	2517.6
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171.11705	3464.0
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173.1328	4980.3
175.07574	5697.1
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175.1487	3463.8
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181.08559	1675.0
183.11732	1491.8
185.13286	2540.4
186.13632	1870.6
187.07536	1654.4
187.14835	4111.0
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189.16411	2601.5
191.10669	2119.7
197.12854	2352.0
199.14841	5603.6
201.16412	6449.1
203.11789	3490.6
203.42097	1261.1
209.13264	1751.9
211.14857	1813.6
212.15218	1925.7
213.12801	2958.5
213.15993	26615.1
214.1638	1692.1
217.16002	2710.7
217.17021	2019.4
227.14316	1942.2
227.17955	1427.6
228.04829	2331.2
229.15659	1504.5
238.17984	1694.3
241.15506	14512.7
242.15872	1385.5
245.15494	1306.5
245.16476	5876.1
247.14441	13258.4
247.16936	1599.7
249.18533	2342.4
251.16553	1707.5
251.17999	1413.3
253.19594	1972.4
255.21118	39360.2
256.2142	7165.7
257.15344	3196.6
259.16949	1679.4
263.13953	18566.1
273.16058	5083.4
273.18515	4998.3
273.22183	41993.3
274.16437	1559.5
274.22592	10329.2
275.13983	14583.4
275.16446	16051.1
277.2171	3025.1
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311.18552	14510.7
323.23752	4544.1
323.25659	1330.5
388.22412	3294.1
448.25229	2685.1
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000040Y
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COLLISION_ENERGY=35.0
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END IONS

BEGIN IONS
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PEPMASS=503.336002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 108.0568; sirius atomic difference: 7C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000040Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000040Z
SCANS=3133
ADDUCT=[M+H]+
EXACTMASS=502.32870157
FORMULA=N/A
SPLASH=splash10-000i-0642910000-3ff6d4de4ab6772af3c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000410
PEPMASS=503.336656
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 108.0575; sirius atomic difference: 7C, 8H, 1O); spectral match to CCMSLIB00000854631, NCGC00347586-02_C30H46O6_3,19-Dihydroxyurs-12-ene-23,28-dioic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000410
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000410
SCANS=3134
ADDUCT=[M+H]+
EXACTMASS=502.32935565
FORMULA=N/A
SPLASH=splash10-0ukj-0951200000-6ab3cbb5a2f47747f52b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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487.33258	100.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000411
PEPMASS=503.336626
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 108.0574; sirius atomic difference: 7C, 8H, 1O; buddy atomic difference: 7C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000411
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000411
SCANS=3135
ADDUCT=[M+H]+
EXACTMASS=502.32932613
FORMULA=N/A
SPLASH=splash10-0hn1-0962200000-4f66aece84e787afa0bc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2001.93835	54.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000412
PEPMASS=503.336924
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 108.0577; sirius atomic difference: 7C, 8H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000412
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000412
SCANS=3136
ADDUCT=[M+H]+
EXACTMASS=502.32962431
FORMULA=N/A
SPLASH=splash10-000i-0553920000-3ff679c8b684894db4ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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501.30811	41.0
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501.5675	12.0
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502.28082	35.0
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502.35236	63.0
503.24289	33.0
503.27383	49.0
503.33688	192.0
504.15454	11.0
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504.26077	20.0
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504.35321	85.0
505.23825	25.0
505.3175	56.0
505.39114	29.0
505.80533	27.0
506.13132	16.0
506.29568	17.0
506.35068	47.0
506.43713	33.0
507.21631	31.0
507.2515	48.0
507.32651	24.0
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508.3425	14.0
508.39374	13.0
512.1828	26.0
516.33496	18.0
519.33331	18.0
522.7146	23.0
546.37445	14.0
559.20563	21.0
560.29755	14.0
562.22461	18.0
562.33014	19.0
591.32446	17.0
593.36542	16.0
609.37177	14.0
635.32898	17.0
663.36346	27.0
673.48053	20.0
686.55646	21.0
697.31573	16.0
701.25366	18.0
746.29425	28.0
760.48499	18.0
779.52887	23.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000413
PEPMASS=503.388644
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 108.1094; sirius atomic difference: 12C, 12H, -3O; buddy atomic difference: 12C, 12H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000413
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000413
SCANS=3137
ADDUCT=[M+H]+
EXACTMASS=502.38134402
FORMULA=N/A
SPLASH=splash10-0udi-0931040000-b0bf56f0d6c071c6aa19
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07107	85.0
91.05357	84.0
93.07114	152.0
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105.07066	175.0
107.04987	122.0
107.08323	177.0
117.07265	137.0
119.08553	197.0
121.09988	115.0
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131.08315	296.0
133.06358	135.0
133.10037	143.0
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142.07404	82.0
143.08372	226.0
145.06389	376.0
145.10196	161.0
147.0811	260.0
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149.1357	91.0
155.08817	93.0
156.0874	116.0
157.06831	186.0
157.10237	95.0
159.08304	240.0
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160.08585	122.0
165.0647	76.0
167.07971	77.0
169.06216	82.0
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170.10818	81.0
171.0838	144.0
171.11523	186.0
173.09561	121.0
173.13284	77.0
182.10475	85.0
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185.09186	78.0
192.08957	83.0
193.10391	153.0
195.08376	103.0
195.11591	147.0
197.09691	141.0
197.13257	76.0
199.11061	183.0
207.11482	197.0
209.13332	79.0
211.1452	79.0
221.13095	103.0
223.1463	109.0
235.14627	158.0
239.13847	116.0
243.17329	260.0
248.15852	82.0
250.16815	76.0
251.14514	79.0
255.17383	129.0
255.21188	79.0
263.18457	135.0
265.19519	85.0
275.17984	83.0
279.21201	97.0
281.22672	118.0
283.20636	149.0
297.186	94.0
305.22565	91.0
321.25101	80.0
323.24011	113.0
335.13895	91.0
337.242	79.0
349.21487	85.0
391.20474	179.0
391.267	82.0
421.34018	112.0
434.30939	103.0
447.32706	79.0
475.38824	83.0
486.3754	90.0
501.3736	138.0
503.3316	186.0
503.38834	1604.0
504.39261	680.0
504.51169	106.0
505.39639	112.0
506.53143	182.0
507.31989	96.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000414
PEPMASS=504.288727
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 109.0095; sirius atomic difference: 6C, -1H, 5N, -2O; buddy atomic difference: -4C, -1H, 9N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000414
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000414
SCANS=3138
ADDUCT=[M+H]+
EXACTMASS=503.281426806641
FORMULA=N/A
SPLASH=splash10-0zg1-1549861100-ba3d63e05c99d3dfe99b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics micrOTOF series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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47.85683	12.0
89.79224	39.0
95.08135	81.0
97.09544	56.0
98.11979	12.0
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104.06612	41.0
107.07381	40.0
109.11463	59.0
110.1968	15.0
110.31651	19.0
110.40138	21.0
111.08982	16.0
113.05003	89.0
116.09634	32.0
117.99841	34.0
119.08092	43.0
119.99158	43.0
121.09887	74.0
123.11667	45.0
124.073	64.0
125.29556	20.0
129.06316	45.0
130.0415	15.0
133.07419	130.0
135.0676	41.0
141.06056	28.0
141.11166	48.0
141.19612	14.0
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146.07762	31.0
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153.08934	54.0
165.09422	98.0
222.11974	20.0
259.17944	45.0
265.21332	28.0
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268.17764	45.0
272.1434	26.0
273.13138	52.0
274.15436	44.0
275.19867	75.0
278.77081	18.0
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280.96744	12.0
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286.02448	26.0
288.15524	21.0
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291.61081	17.0
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337.50259	19.0
337.64334	13.0
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338.42691	11.0
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345.08548	28.0
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357.15393	30.0
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506.3223	50.0
506.79218	12.0
507.13138	45.0
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508.32822	32.0
508.61316	21.0
519.08038	11.0
520.30743	21.0
604.09009	36.0
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635.36548	71.0
635.5036	15.0
636.34644	64.0
674.05212	18.0
680.41357	55.0
688.30396	16.0
692.6991	15.0
696.21082	13.0
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699.92603	18.0
700.44672	11.0
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702.36615	20.0
717.39276	53.0
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765.84229	33.0
768.39392	22.0
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814.03302	48.0
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953.02789	11.0
970.55579	17.0
1022.93433	33.0
1212.70642	27.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000415
PEPMASS=505.327862
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 110.0487; sirius atomic difference: 5C, 6H, 2N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000415
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000415
SCANS=3139
ADDUCT=[M+H]+
EXACTMASS=504.320562002374
FORMULA=N/A
SPLASH=splash10-001j-0921000000-7784c2dd0c145e5f4742
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.11203	3836.2
101.07089	8897.4
105.06988	2085.3
107.04951	1403.5
107.08551	5392.0
107.74353	1351.5
109.1012	4218.2
110.06027	2131.7
114.05508	1640.6
117.59299	1486.3
118.06501	1811.2
119.08541	7560.5
121.10124	10509.8
123.08043	2774.0
123.11694	1814.6
124.08707	3355.9
125.82967	1423.2
129.06573	14523.8
130.04988	59969.8
133.10106	5598.1
134.09642	10922.3
135.09953	1615.9
135.11662	3230.8
136.07565	7552.6
140.10695	1658.5
141.31924	1318.4
145.10091	3324.2
146.06	3425.5
147.07629	47889.9
147.08159	3091.6
147.11674	5184.3
149.13258	1670.3
157.10121	3019.2
159.11678	5925.7
159.43028	1358.0
161.13243	13760.3
162.51842	1580.6
163.14795	2456.5
165.09106	7088.6
171.11685	4012.1
173.13248	5791.9
175.11159	1540.6
175.14807	2899.4
177.16377	1404.4
182.11765	3775.1
183.10159	1512.8
185.13234	3638.2
187.14775	2085.3
200.0549	2155.5
201.16393	3879.0
215.17955	3986.3
217.08179	4643.6
217.19487	4614.8
222.07617	7231.1
225.29027	1752.1
226.11855	15302.6
227.17897	3700.2
240.13382	2201.3
241.19502	2046.5
243.21092	2293.4
245.32593	1381.4
258.14761	1754.6
266.13846	2118.6
281.22635	4254.8
294.13452	3421.4
295.24164	2782.4
299.23657	1800.5
305.22626	1735.5
309.12048	1740.6
311.16046	12611.1
323.23657	8783.8
329.17032	2278.1
330.20657	4182.2
341.2478	3471.4
372.19217	1655.6
384.1954	1854.4
469.30557	3683.8
475.97855	1631.2
493.57779	1627.3
504.41461	2563.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000416
PEPMASS=505.35161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 110.0724; sirius atomic difference: 1C, 10H, 4N, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000416
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000416
SCANS=3140
ADDUCT=[M+H]+
EXACTMASS=504.34430957
FORMULA=N/A
SPLASH=splash10-0udr-0982310000-4109c5a79f8ff7da4ac0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.0806	230.0
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105.07115	258.0
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117.06115	73.0
119.05228	72.0
119.08895	366.0
119.36683	42.0
120.09499	82.0
121.06599	70.0
121.10352	288.0
123.11584	158.0
124.12041	123.0
125.09632	241.0
126.10101	56.0
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128.2305	90.0
131.08368	360.0
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133.10394	677.0
134.10509	121.0
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138.09428	70.0
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157.104	275.0
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176.75456	26.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000417
PEPMASS=506.347096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 111.0679; sirius atomic difference: 6C, 9H, 1N, 1O; buddy atomic difference: 6C, 9H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000417
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000417
SCANS=3141
ADDUCT=[M+H]+
EXACTMASS=505.33979569
FORMULA=N/A
SPLASH=splash10-0ufr-1796410000-134aef61a1960929c9d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000418
PEPMASS=510.299308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 115.0201) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000418
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000418
SCANS=3142
ADDUCT=[M+H]+
EXACTMASS=509.292007978569
FORMULA=N/A
SPLASH=splash10-01qc-0492120000-faee06a087ec225e8610
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000419
PEPMASS=512.313324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 117.0341) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000419
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000419
SCANS=3143
ADDUCT=[M+H]+
EXACTMASS=511.306023568862
FORMULA=N/A
SPLASH=splash10-0400-0894210000-6617a90afadd37bef733
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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147.04312	2920.0
147.08006	7381.2
147.11636	74200.9
148.07523	17632.6
148.11981	10434.5
149.05908	10159.8
149.09554	7093.6
149.12138	1280.1
149.13211	29827.1
150.05428	2464.8
150.09068	25327.7
150.13562	6647.9
151.07471	5382.9
151.09421	3047.6
151.11079	1593.8
151.1476	1441.9
152.0697	2159.4
155.08478	7214.6
157.06441	8877.5
157.10081	36827.6
158.10481	2567.5
159.08	7536.4
159.11638	43964.3
160.0748	11423.9
160.11977	5508.3
161.05811	2170.0
161.09535	7100.0
161.13203	31041.9
162.05431	6638.0
162.09106	7884.1
162.13536	6704.0
163.0743	2336.5
163.11061	2860.4
163.14793	21303.2
164.15132	1472.5
166.0862	2098.4
167.07013	1333.5
168.10141	98663.9
169.1035	30668.5
170.10603	9495.9
170.13879	2710.4
170.15344	71164.5
171.04338	2421.9
171.07957	5858.5
171.1165	48730.1
172.07523	2353.4
172.11952	7381.4
173.0594	5043.0
173.0957	9049.6
173.13205	89267.2
174.09058	3187.0
174.13586	10154.2
175.07533	1649.2
175.11127	7044.7
175.14772	60309.1
176.07014	9366.5
176.10675	1380.0
176.15114	7492.9
177.12753	2096.0
177.16356	19497.7
178.08595	40954.4
179.08852	1981.5
181.10117	2485.0
183.07997	2804.8
183.11613	22911.5
185.05949	1798.5
185.09567	9247.2
185.1321	27691.4
186.13553	7055.2
187.07436	2373.8
187.11134	10124.0
187.14778	53966.0
188.07002	35384.7
188.15129	7143.5
189.07591	1805.9
189.12669	7342.3
189.16377	35470.7
190.08633	3268.6
190.16789	2082.4
191.06978	2620.1
191.14276	6282.6
191.17917	2934.7
192.10167	6860.8
194.08142	17263.5
195.08223	1930.7
195.11665	10277.4
196.1239	2105.6
197.09505	2759.4
197.13161	17862.9
198.13402	1738.2
199.11102	7767.3
199.14789	13709.7
200.07033	22934.9
200.10751	2092.3
200.15092	1868.4
201.07368	3093.1
201.09138	1966.2
201.12683	3168.7
201.16365	20280.6
202.08562	118296.1
202.16766	2076.5
203.08899	6110.8
203.14244	6694.4
203.17885	21328.5
204.18103	1905.7
207.11586	5190.2
209.13148	11393.8
210.13928	2893.0
211.11205	6904.5
211.14729	18372.9
212.10526	1753.2
212.15195	8939.3
213.09128	2770.9
213.12651	4783.7
213.1635	25700.8
214.08565	14329.1
214.12091	2234.7
214.16783	1770.0
215.06982	2695.4
215.089	2083.1
215.14281	6292.2
215.17796	12889.4
216.0649	554748.2
217.04881	18531.1
217.06853	34453.0
217.15804	2463.5
217.19431	2820.8
218.08118	11828.3
218.11696	1944.8
219.08353	4766.7
221.09636	1638.9
221.13235	7554.3
223.11237	1773.7
223.14796	14443.7
224.15463	2933.2
225.0916	4835.3
225.1275	2874.2
225.16319	25686.3
226.08591	2038.3
226.16805	7999.9
227.14238	5645.1
227.17889	93291.9
228.06552	2123.0
228.10124	17948.7
228.14819	2663.1
228.18375	16044.8
229.0842	5227.0
229.19435	860285.6
230.08041	41724.8
230.11778	5369.2
230.19775	74574.8
231.084	4861.4
231.17143	1787.7
232.05997	41837.2
233.0627	9283.1
233.13138	5310.0
234.07281	1431.8
235.11266	2240.4
235.14787	8545.9
237.09322	2112.0
237.12694	3194.8
237.1631	21984.5
238.16815	2270.5
239.1046	5316.9
239.14252	2300.7
239.17874	26215.8
240.10135	20280.6
240.18266	4782.6
241.12225	2509.8
241.15802	5780.8
241.19405	34544.2
242.07921	9378.5
242.1165	22960.4
242.19879	5437.8
243.21031	2105.8
244.09631	35960.9
245.09918	2183.5
246.11263	1678.5
247.14687	5231.6
249.16296	6924.0
251.10655	1885.0
251.14178	1518.6
251.17952	7130.2
253.12146	1778.3
253.15845	13444.6
253.194	7964.9
254.11719	8236.8
255.17365	122144.8
255.20886	4757.5
256.09601	15821.3
256.13208	14294.8
256.17596	11702.2
256.21652	2587.6
257.09229	6448.9
257.18939	30523.0
257.21823	2084.4
258.19144	3048.8
259.23291	2108.8
261.10822	5377.1
261.16379	1927.1
263.17877	7530.2
265.12201	2013.2
265.16058	1732.0
265.19473	11726.7
266.11832	3051.5
266.1571	1652.9
266.1991	3084.8
267.10123	2979.8
267.13614	1959.5
267.17297	2866.1
267.2103	24643.4
268.09756	1634.2
268.13306	3193.0
268.18109	1802.1
268.21603	3200.1
269.18674	2029.9
269.22632	6663.5
270.11145	3239.3
270.14807	1834.9
271.20459	5125.8
275.17877	6050.2
276.18539	1750.7
277.15851	1906.6
277.19449	6718.2
278.11566	2590.7
278.20175	2118.0
279.17795	3060.5
279.20908	27935.4
280.13489	1947.0
280.21539	6207.4
281.18988	5939.0
281.22501	43281.6
282.11322	2286.9
282.14783	2470.9
282.22888	29015.2
283.20331	2590.7
283.23648	32638.3
284.12631	16187.3
284.23602	9752.6
288.18445	2455.2
289.19543	1810.8
291.14029	3143.5
291.17435	13720.2
291.20566	3336.8
292.18127	9807.2
292.21237	2106.8
293.15085	2089.5
293.19275	2156.2
293.22467	11851.0
295.17102	2559.0
295.20575	6098.2
295.24011	35477.3
296.12759	2691.2
296.16437	1959.1
296.21179	1970.0
296.24573	7327.0
297.18863	2418.4
297.22147	9558.2
297.2562	55216.3
298.22833	10318.5
298.2612	9488.9
299.23444	2145.1
303.13666	2057.3
303.17749	2154.9
303.20935	15786.4
304.21323	1836.7
305.19147	2475.3
305.22418	19691.3
306.14868	6911.8
306.19214	1559.6
306.22983	6785.1
307.13013	1857.0
307.20386	7132.5
307.2406	5996.2
308.12839	5739.3
308.16327	1790.4
308.24329	2035.5
309.18494	29490.9
309.21988	4392.7
310.18359	1800.6
311.23584	677287.4
312.23923	82311.5
316.13309	2874.8
316.2236	1549.5
317.11526	2412.8
317.22449	10766.8
318.14844	6266.2
319.13184	5267.5
319.20117	5985.9
319.24228	7690.6
320.12903	2667.4
320.1651	4220.1
320.20081	18558.6
321.18356	5037.3
321.21997	3209.2
322.14395	6830.1
322.17935	4141.9
323.23593	37681.9
324.15829	5935.3
324.23981	9200.0
325.24954	2934.7
326.3042	4885.5
330.14832	2268.1
332.16461	2521.5
332.19965	2036.1
333.22116	2871.8
333.25592	4545.8
334.14349	8207.5
334.20215	1996.7
335.23349	9263.8
336.15906	15852.9
337.16504	2247.1
337.20468	2852.7
338.21011	114015.1
339.2178	9979.9
344.16595	3039.1
345.2204	9017.7
346.17899	4713.1
346.22217	1830.3
347.16174	1761.7
347.23398	18304.7
348.19531	5060.7
349.20352	2627.1
350.2113	1838.9
351.26553	1796.1
355.20871	2121.6
358.18286	4159.8
359.19952	3545.1
359.23703	3040.8
360.23459	2104.1
361.21387	3810.4
361.25272	16933.5
362.25873	77189.1
363.22943	4485.8
363.26755	17993.2
370.1835	2900.7
371.23734	2422.3
372.19385	3018.8
372.23511	2748.4
373.17609	1873.3
376.19046	2923.8
377.27209	36622.9
378.27563	8953.0
378.32114	2095.8
385.18173	6312.5
385.2352	11981.2
387.19708	1695.7
387.25528	4959.8
388.26389	34718.6
389.24957	8524.9
390.20358	1925.1
390.24869	2109.5
398.20605	1545.3
401.24667	8046.3
402.20493	3236.7
404.22141	8636.9
406.27652	39058.9
407.27213	6698.1
413.24915	1684.1
416.26025	10569.4
423.26105	1893.1
426.24283	24427.7
427.22168	10688.6
438.24487	2152.8
438.29984	7958.3
439.22855	6421.5
439.30283	1829.7
442.23849	5301.8
443.24658	2439.3
444.25183	410386.2
445.25351	77010.1
451.30066	7303.5
454.27719	2071.2
456.25314	6498.5
466.27124	2539.4
467.25409	6321.4
467.29431	11644.2
468.32288	1583.8
469.30875	123775.0
470.31445	5878.4
476.35257	1824.9
477.27853	12860.2
479.27893	5909.7
480.27258	1845.4
484.32944	25570.6
485.31738	7272.7
493.28348	3822.8
493.34851	13844.5
494.30353	62388.6
494.36041	7709.9
495.28931	85035.8
495.44815	2036.1
496.28888	15065.8
511.29639	30042.4
512.32001	394143.9
512.47504	79834.3
513.31744	192044.9
513.48077	7389.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041A
PEPMASS=514.283998
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 119.0048); spectral match to CCMSLIB00011429947, (((3a,7a)-3,7-dihydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041A
SCANS=3144
ADDUCT=[M+H]+
EXACTMASS=513.276698493343
FORMULA=N/A
SPLASH=splash10-0kdi-1964000000-1995a7c4465f7100508f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.57996	2386.4
55.05489	9799.9
56.13555	2934.6
63.49987	2900.4
67.05456	16163.4
69.07027	7028.1
79.05448	15393.5
81.07009	51615.0
83.04929	9042.0
83.08571	13023.0
85.06488	11462.6
91.0545	9879.2
93.06985	36986.4
95.08559	107570.4
97.06509	4233.8
97.10121	5586.8
105.06984	39719.1
105.88169	3400.9
107.04931	10774.9
107.08557	60940.0
108.01146	5314.0
109.06483	5973.1
109.0944	6157.7
109.10133	60613.3
111.08101	4258.8
117.06997	8163.2
119.08565	36813.3
121.06519	13463.2
121.10121	51856.2
123.0806	38864.5
123.11707	13441.6
125.09647	5810.7
126.02206	180989.5
129.07001	6485.9
130.37218	3648.4
131.08569	44511.2
133.10112	37252.9
135.08083	10990.5
135.11702	32445.6
137.09653	12642.7
139.07515	4359.7
139.11186	3701.7
143.08549	29617.9
145.10126	68247.1
147.08076	9637.6
147.11688	69269.4
149.09683	5116.4
149.13252	29034.2
151.11209	6621.4
155.0858	32603.2
157.10141	69644.1
159.0807	4346.4
159.117	84661.2
161.09616	11396.0
161.13251	36565.9
163.11211	9466.7
163.14848	14653.2
165.12706	5653.0
167.08571	5938.9
169.1011	17231.1
171.11691	39421.5
173.09683	8448.8
173.13268	31278.2
175.11211	31627.3
175.14861	17316.5
177.12756	9479.6
177.16432	4459.6
181.10155	8788.3
183.11708	27344.4
185.09622	6164.6
185.13258	32936.8
187.11189	9533.2
187.14833	27624.9
189.12782	9414.2
189.16383	21871.4
191.14314	7139.8
193.10095	3910.0
195.11728	13768.7
197.13268	45374.1
199.14832	47412.9
201.12695	8590.2
201.16383	24107.6
203.14268	4314.7
203.1797	52743.1
207.11713	11932.5
208.06313	6247.7
209.13257	53680.8
211.14841	56548.7
213.12749	7319.6
213.16399	41589.2
215.14342	22956.4
215.17838	15380.2
217.15897	14871.5
221.13309	9437.9
223.14836	37514.2
225.12784	10959.6
225.16362	32163.4
227.14375	25460.1
227.17964	12362.9
229.15881	20921.8
229.19518	5203.8
231.17545	11889.2
233.13306	6874.5
235.14856	18538.9
237.1637	24735.4
239.14378	9105.9
239.17865	17575.0
241.15907	30258.1
241.19463	22957.9
243.13748	3257.5
243.17444	7970.4
243.21037	6803.8
247.14845	8087.6
249.16513	10829.9
251.17914	38457.3
252.18776	4455.9
253.15944	12340.8
253.19534	138549.8
254.20329	14596.4
255.17461	13079.4
257.15311	4019.0
261.16397	19204.5
263.17871	4442.0
265.15771	3657.9
265.19543	22126.7
267.17514	9250.3
267.21143	8268.4
269.19031	62859.1
271.20627	48264.0
275.18045	11509.5
277.19473	5867.8
279.17508	10738.0
279.21078	9298.9
281.19153	4855.9
281.22614	6949.8
283.20682	6100.7
287.20203	19490.6
291.2114	5670.4
293.19034	14145.6
293.22668	18191.6
295.20895	4103.7
295.24139	8391.2
297.25821	34052.4
305.22589	4219.8
307.24222	176431.5
311.2002	7729.6
317.22662	74056.3
323.23737	15449.8
325.22076	5578.3
325.25299	161662.9
335.23721	202611.6
343.26285	14669.4
353.2478	123588.0
371.25961	12018.2
439.76627	3521.2
460.25217	36061.1
478.26236	85605.7
496.27344	9268.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041B
PEPMASS=514.282723
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 119.0035); potential ISF/adduct/isotope; spectral match to CCMSLIB00005464968, "2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041B
SCANS=3145
ADDUCT=[M+H]+
EXACTMASS=513.27542347
FORMULA=N/A
SPLASH=splash10-03g0-0896300000-85750bc86da54e4f75f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
45.53808	132.0
56.92556	124.0
64.34874	156.0
66.11639	172.0
68.62045	164.0
71.88684	136.0
73.31216	140.0
74.18436	144.0
74.40408	144.0
74.43672	136.0
74.7305	128.0
75.22054	148.0
75.30347	124.0
77.98304	144.0
79.05161	128.0
79.17107	128.0
81.05119	108.0
81.06825	236.0
81.73605	124.0
82.04962	152.0
82.07668	220.0
83.04971	176.0
83.08361	180.0
84.33276	188.0
85.06491	296.0
85.49285	112.0
85.74496	116.0
86.03288	152.0
91.05228	260.0
92.02805	148.0
92.05648	272.0
93.07017	428.0
93.95802	144.0
94.06808	132.0
95.05959	188.0
95.08553	768.0
96.08556	136.0
96.32582	120.0
97.06279	408.0
97.09869	212.0
99.08155	128.0
99.29803	132.0
99.32155	136.0
99.83226	120.0
100.20868	128.0
101.00767	124.0
101.05771	244.0
102.23424	128.0
103.05288	124.0
103.67899	144.0
103.87983	168.0
104.93999	132.0
105.06763	1140.0
105.5713	140.0
106.06448	96.0
106.18809	120.0
107.02432	148.0
107.08411	1792.0
107.85266	140.0
107.99454	180.0
108.01151	1388.0
108.08979	288.0
109.06339	540.0
109.1	1056.0
109.3769	112.0
110.00379	132.0
110.06759	104.0
110.10892	160.0
110.72974	144.0
110.98728	92.0
111.07977	568.0
112.41885	120.0
114.05269	316.0
115.05524	232.0
115.98334	124.0
116.07343	120.0
117.03014	136.0
117.06776	432.0
117.77239	116.0
118.07129	260.0
119.08592	1396.0
120.07951	1048.0
120.29374	88.0
121.06308	324.0
121.10225	1376.0
122.10159	256.0
123.08064	592.0
123.11613	364.0
123.99441	124.0
124.04099	124.0
124.08347	248.0
124.11889	104.0
125.09558	348.0
125.95347	136.0
126.02186	22164.0
126.09987	240.0
126.20921	88.0
127.02192	564.0
127.36092	120.0
127.84006	148.0
128.01855	1000.0
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END IONS

BEGIN IONS
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PEPMASS=514.282165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 119.003) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041C
SCANS=3146
ADDUCT=[M+H]+
EXACTMASS=513.2748654000001
FORMULA=N/A
SPLASH=splash10-004r-1987311000-d8f7d4b7874cac1dd518
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041D
PEPMASS=514.284003
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 119.0048); spectral match to CCMSLIB00005464968, "2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041D
SCANS=3147
ADDUCT=[M+H]+
EXACTMASS=513.27670335
FORMULA=N/A
SPLASH=splash10-004r-2976200000-b5a2f74410f08ea5f58b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1963.15796	176.0
1971.48108	224.0
2002.1825	112.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041E
PEPMASS=514.282667
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 119.0035; sirius atomic difference: 5C, 1H, 3N, -1O, 1S); spectral match to CCMSLIB00005465786, "2-((4R)-4-((5R,7R,8R,9S,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041E
SCANS=3148
ADDUCT=[M+H]+
EXACTMASS=513.27536738
FORMULA=N/A
SPLASH=splash10-0bvr-0795200000-da1ccbe81b61ee701dc1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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515.2265	163.0
516.18591	101.0
516.29401	148.0
517.1853	68.0
517.26965	67.0
517.32062	81.0
544.15955	74.0
578.20898	68.0
1601.72168	66.0
1840.31738	70.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041F
PEPMASS=514.282606
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 119.0034) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041F
SCANS=3149
ADDUCT=[M+H]+
EXACTMASS=513.27530568
FORMULA=N/A
SPLASH=splash10-0092-0795310000-17fa5ef12eb15c872620
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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485.14294	88.0
493.12408	75.0
496.14603	79.0
514.26257	77.0
516.19434	81.0
517.20312	74.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041G
PEPMASS=514.282539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 119.0033); spectral match to CCMSLIB00005465786, "2-((4R)-4-((5R,7R,8R,9S,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041G
SCANS=3150
ADDUCT=[M+H]+
EXACTMASS=513.27523909
FORMULA=N/A
SPLASH=splash10-0550-0795200000-ad2c29967bfb1758f0ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1936.72913	57.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041H
PEPMASS=516.295349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041H
SCANS=3151
ADDUCT=[M+H]+
EXACTMASS=515.28804912
FORMULA=N/A
SPLASH=splash10-06vr-0894100000-a49ecb2b8d48e331687c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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462.26639	6571.0
463.21323	138.0
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478.26508	60.0
480.27213	242.0
481.28061	134.0
496.27625	101.0
501.14252	68.0
516.18561	77.0
554.24951	190.0
631.30975	59.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041I
PEPMASS=516.298083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041I
SCANS=3152
ADDUCT=[M+H]+
EXACTMASS=515.29078267
FORMULA=N/A
SPLASH=splash10-0kdr-0976200000-77c0aab2a18ec5a5ad72
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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120.07977	879.0
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139.11365	177.0
141.06874	82.0
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498.28668	123.0
515.2525	104.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041J
PEPMASS=516.301322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 121.0221) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041J
SCANS=3153
ADDUCT=[M+H]+
EXACTMASS=515.29402157
FORMULA=N/A
SPLASH=splash10-0frb-0396100000-075de9ee645390ddf176
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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484.25287	75.0
502.26663	77.0
520.27509	75.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041K
PEPMASS=517.278292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 121.9991) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041K
SCANS=3154
ADDUCT=[M+H]+
EXACTMASS=516.270991663434
FORMULA=N/A
SPLASH=splash10-0006-1948210000-23e8c6d98ef913b30be8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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464.24646	40056.4
481.26447	7509.9
499.29056	2891.7
517.29663	50163.9
517.37415	8541.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041L
PEPMASS=518.807694
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 123.5285; sirius atomic difference: -14C, -24H, 3Br, 1F, 2N, -2O, 2S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041L
SCANS=3155
ADDUCT=[M+H]+
EXACTMASS=517.800393969544
FORMULA=N/A
SPLASH=splash10-00dr-6920110000-5679ad91f873664216ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.9023	829.1
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55.05484	879.7
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59.0497	3609.0
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61.0821	871.2
63.40564	674.3
67.46392	771.3
69.07027	5130.2
70.0655	18581.1
72.08111	45194.9
74.06034	5561.9
74.66718	771.9
79.37373	727.3
80.25446	816.6
83.06052	6018.0
83.06273	881.3
84.04456	17125.4
84.08092	14789.4
86.09656	110316.1
87.09992	7388.3
88.07581	3449.0
89.05979	12198.5
90.23047	798.2
91.91218	910.2
92.52489	831.5
93.06997	869.7
101.07113	12546.5
102.05505	1817.3
104.05299	7340.2
104.107	1170.8
104.84273	885.5
107.08562	1177.8
110.07151	5219.7
111.07507	939.3
112.07603	860.1
116.07088	1378.9
118.08652	4252.6
120.06587	884.2
120.08116	70587.9
121.08462	7437.2
121.10159	1066.3
124.0761	7412.5
126.0224	18299.6
126.09172	1681.0
129.06622	1773.1
129.10263	16998.3
130.06572	1143.4
130.08676	20788.2
130.10609	2042.0
133.08646	11302.4
133.10158	1098.8
135.11719	1081.5
136.0764	7607.7
137.06023	6579.6
138.09189	1082.8
140.07115	18877.1
141.07457	1306.3
147.11305	24752.9
147.11798	1306.5
148.00435	16943.9
149.09644	944.9
149.13292	1116.8
152.07095	999.3
157.09726	3665.1
157.13361	1175.9
159.09178	8481.8
159.11757	2025.2
161.13254	1763.9
164.07082	1716.4
166.08652	1343.4
168.06567	1631.5
168.07701	1242.1
169.0607	1011.5
169.13367	925.2
171.07654	3739.4
171.11301	1328.7
173.12917	1109.3
180.10217	1614.4
182.08192	1520.7
184.07385	1196.7
184.10857	11428.2
185.09277	10678.4
185.16545	3606.3
187.10832	5449.3
187.14474	1611.0
188.07123	1490.7
189.08717	1581.9
194.09276	3782.7
195.07719	1495.7
197.12892	1328.5
201.08755	2004.7
202.11923	5164.6
205.09752	4185.1
211.1447	1914.2
212.10349	8577.7
213.08794	1667.8
213.10698	1000.1
215.1394	4154.3
219.13406	914.2
221.12898	3664.4
223.13577	901.5
230.11417	5199.7
231.11223	1203.2
233.16505	8215.5
234.16876	1508.8
242.18645	2001.1
248.09132	1137.7
249.1236	1353.6
253.121	1037.1
253.19537	942.6
260.19714	9188.5
261.16003	4150.9
270.14569	6416.0
272.12784	1939.6
273.42776	824.6
276.13614	1180.0
277.11826	1049.8
279.21088	905.9
281.22617	6655.2
284.16104	1733.2
288.12268	1089.3
288.15518	1876.6
295.2421	1212.7
301.15506	1589.8
303.17111	1723.9
304.16589	1659.8
305.22635	3388.3
314.15005	1455.2
316.11795	2079.4
318.18121	4167.0
323.23688	7334.4
341.16229	984.1
341.24841	1023.5
342.14474	4014.1
352.14877	909.8
359.23633	927.9
359.26678	975.9
379.15219	1092.0
395.14053	1007.7
404.25269	3825.0
436.25165	1203.8
445.24371	1254.6
446.298	3057.3
448.25232	7364.7
466.23331	869.3
466.26251	25739.7
467.26578	6396.3
474.71997	1033.7
484.24799	1442.4
498.69608	870.8
500.79861	1041.8
502.25986	5245.1
509.76602	1314.9
509.80203	23797.1
510.30334	16992.1
510.80621	1953.6
511.30637	955.9
519.19849	940.1
519.25214	1618.7
519.29163	1003.2
520.26971	1251.3
520.31122	2030.9
539.51959	1045.9
547.34705	5762.1
548.35065	1142.2
685.45209	996.2
797.18854	952.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041M
PEPMASS=519.310408
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0312); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041M
SCANS=3156
ADDUCT=[M+H]+
EXACTMASS=518.303107794886
FORMULA=N/A
SPLASH=splash10-016r-0943600000-2ea0467aa234becf0d3d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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88.81483	2462.5
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108.01121	14610.0
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123.08098	3522.6
123.11706	4913.2
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137.09586	4581.1
137.13268	2065.4
143.08591	8316.6
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147.08025	2443.9
147.11699	23980.2
149.09677	5043.0
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151.1487	2376.0
155.08572	7303.5
157.10149	12167.6
159.1169	44736.0
161.09586	7106.8
161.13281	45616.3
163.11189	6835.2
169.10117	4209.5
171.11678	11485.6
173.09579	3082.8
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175.11176	9438.8
175.14821	17699.4
177.12752	7037.4
179.10629	3841.5
181.10071	6432.7
183.11707	5767.4
185.13271	24179.5
187.14847	10298.2
189.12766	3280.9
189.16367	5305.2
195.11748	7099.5
197.13229	10389.1
199.11197	5331.7
199.1483	36543.8
201.12744	6287.0
201.16331	16775.1
203.14246	2712.8
203.17992	2445.9
207.1176	3872.1
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211.14848	13040.6
213.12712	11369.4
213.16386	14874.4
215.1432	18729.7
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221.1335	4971.4
223.14818	6968.9
225.16406	10278.7
227.14337	15808.2
227.18018	9474.4
229.1599	10469.8
235.14932	7404.7
237.16452	5265.5
239.18025	8070.5
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249.16331	12476.7
251.18044	5089.4
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255.17477	3838.6
263.17999	24726.3
265.1954	2977.7
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269.22742	3605.7
271.20584	2571.5
271.24136	3109.8
274.11008	7353.2
277.19534	5229.7
279.21127	28470.0
281.19147	20962.2
281.22693	100108.0
286.11063	9713.1
288.12711	5288.4
293.22739	3457.6
295.20981	2601.7
295.24194	38041.2
297.22174	4736.7
299.23679	33151.9
300.12772	13438.8
302.14355	2816.8
305.22681	78003.9
311.23569	4462.7
313.25391	8933.0
323.23727	220041.2
341.24805	101654.2
359.25916	12637.2
436.25204	10891.0
448.25217	177653.3
466.2627	523139.3
484.27338	60447.8
502.28677	3942.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041N
PEPMASS=519.309257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0301; sirius atomic difference: 3C, 8H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041N
SCANS=3157
ADDUCT=[M+H]+
EXACTMASS=518.301956875052
FORMULA=N/A
SPLASH=splash10-006t-0123910000-90e1be38299724b0eeaf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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60.11311	4847.7
69.5241	6550.1
71.10027	5543.1
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84.07581	5857.2
90.55473	6554.9
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126.02212	38349.1
148.00392	6125.6
159.1172	8586.3
161.13234	8111.8
169.10201	8418.3
171.11682	9994.4
173.13295	7917.8
183.43684	7214.8
184.07339	8266.2
185.13168	11298.4
199.14732	11941.3
213.12773	31747.4
213.16367	18598.1
215.14252	11956.5
215.17987	8751.9
241.15781	8525.6
279.21097	23582.6
280.21402	12260.6
281.1926	10049.5
281.22562	109511.2
282.22986	20431.0
295.23923	8446.2
305.22562	47093.0
323.23624	222854.2
324.23993	55885.5
341.24646	13955.2
430.24042	13072.9
448.18741	15208.1
448.25128	412774.0
449.25427	122930.4
466.26099	138445.4
467.2645	42876.8
484.271	125257.9
485.27448	45686.1
502.28104	48768.4
503.28513	19389.8
519.32458	10295.1
520.30902	24374.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041O
PEPMASS=519.309434
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0302; sirius atomic difference: 5C, 4H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041O
SCANS=3158
ADDUCT=[M+H]+
EXACTMASS=518.302133817758
FORMULA=N/A
SPLASH=splash10-014i-2523900000-5b9c6aadb67711483edf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.78173	3408.9
58.94282	3126.6
67.71178	3505.2
69.96153	3413.4
73.08608	4048.6
80.39922	3785.0
99.20844	3921.1
103.13319	3634.4
108.95736	3843.5
109.35236	3930.7
115.36966	4526.3
126.0221	32066.4
126.69331	4196.9
190.75743	3677.6
216.32544	4082.7
271.06073	3742.8
279.17984	4279.9
279.20938	4717.7
281.22565	10146.5
299.23541	4044.8
305.22507	4947.7
323.23602	18794.0
324.24118	4540.7
341.24872	9447.7
448.24954	19119.0
449.25195	6072.5
466.26114	52936.2
467.26685	18836.9
520.31232	6458.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041P
PEPMASS=519.308599
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0294) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041P
SCANS=3159
ADDUCT=[M+H]+
EXACTMASS=518.301298602341
FORMULA=N/A
SPLASH=splash10-00tb-0647900000-df33f9ce7df935b4e87d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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51.80711	42520.0
73.71125	5557.0
81.07018	10151.2
84.75735	5924.0
92.65965	6640.3
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105.06966	10190.1
107.08595	30249.6
109.10136	28618.5
119.08604	8143.5
121.10051	42234.6
126.02216	1217939.6
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131.08568	7994.4
133.10139	13790.6
135.11629	15302.5
136.13341	6831.9
145.10088	31517.6
147.11575	52753.5
148.55632	6572.3
149.09535	9038.9
149.13162	9447.8
156.53693	6256.5
157.10126	11021.8
159.11678	95756.6
161.1329	57516.8
163.11188	11533.4
163.48593	7640.9
171.11607	7607.6
173.13179	45097.0
175.1122	8069.8
175.14737	34683.9
185.13167	46490.3
187.14696	14906.4
189.16389	6443.0
195.11673	6590.1
197.1329	12117.2
199.1485	87695.1
201.12753	8018.4
201.1627	14741.6
203.14172	6153.9
211.14738	7560.9
213.1283	29828.9
213.16321	62073.4
215.14322	26208.8
217.15648	36773.0
223.14728	13335.4
227.14244	7230.8
227.17815	12989.5
231.17586	10732.8
234.0798	13843.5
241.15865	15277.8
241.19417	10508.6
248.0959	29474.1
249.16301	28467.5
253.19504	14954.5
262.10889	7840.5
263.13818	27773.3
263.17868	12553.8
267.17154	11939.1
269.22516	10718.7
274.10898	70901.4
279.21021	89162.0
281.18973	30292.9
281.22522	344724.8
286.11072	47713.5
288.12622	29433.4
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293.22559	8659.8
295.24045	58026.0
297.22336	42594.0
299.23538	133001.6
300.1265	104423.1
302.14343	27265.8
305.22507	240336.5
306.22897	10080.1
311.23419	60304.7
313.25449	24071.5
323.23566	1314264.9
324.24231	53938.3
340.15921	9221.2
341.20288	12771.8
341.24469	405282.8
342.17328	7289.3
342.25134	7470.1
352.15948	8113.4
354.17374	8549.9
366.17133	8087.2
381.60834	7021.2
430.24066	43440.0
436.25302	137515.7
448.24771	1407145.9
448.31958	14811.6
449.25562	73961.2
463.75055	7688.0
466.26138	988592.8
467.2684	48236.4
484.26965	56873.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041Q
PEPMASS=519.308504
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0293); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041Q
SCANS=3160
ADDUCT=[M+H]+
EXACTMASS=518.30120403
FORMULA=N/A
SPLASH=splash10-00di-0796861100-1d926d0f0621cb7b0933
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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84.04252	62.0
84.07901	38.0
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87.10111	40.0
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102.05255	25.0
102.09439	17.0
104.06094	34.0
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110.07087	72.0
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119.05281	25.0
120.04896	31.0
120.0805	441.0
121.06409	25.0
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122.08793	23.0
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125.09773	34.0
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129.06628	33.0
129.10315	75.0
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130.0883	16.0
132.10014	36.0
133.10086	18.0
135.08104	34.0
135.11824	54.0
136.07608	34.0
137.67421	18.0
140.11403	21.0
141.06393	25.0
143.02132	21.0
143.09058	21.0
143.11687	102.0
144.07919	15.0
144.12453	28.0
146.06038	24.0
147.0817	44.0
147.11621	50.0
148.00592	49.0
149.0993	34.0
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150.05658	20.0
150.08165	17.0
152.04099	25.0
152.07422	27.0
154.05365	22.0
155.08295	19.0
155.11668	32.0
156.0408	30.0
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157.06175	19.0
157.10905	54.0
157.1407	14.0
158.08502	22.0
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159.11882	124.0
161.13599	40.0
162.02257	15.0
162.13972	22.0
163.08478	19.0
163.1082	33.0
164.11842	19.0
165.01219	26.0
165.07758	34.0
165.12953	16.0
167.08781	29.0
167.54182	31.0
168.0424	27.0
169.10602	26.0
169.13525	47.0
171.06894	21.0
171.11646	92.0
171.85219	21.0
172.07863	19.0
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173.13821	35.0
174.11893	17.0
175.1125	26.0
175.15256	22.0
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176.12076	21.0
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180.10294	37.0
181.17175	44.0
182.07968	22.0
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183.06093	23.0
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183.12231	33.0
184.07259	20.0
184.42841	18.0
185.07516	22.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041R
PEPMASS=519.310994
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0318) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041R
SCANS=3161
ADDUCT=[M+H]+
EXACTMASS=518.303693531565
FORMULA=N/A
SPLASH=splash10-00di-1491400000-be8f4cdcf03ea6161fdf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.67205	3579.0
51.80676	7208.1
63.99714	3168.2
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72.08163	3805.8
83.6835	4022.4
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250.58194	3956.3
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279.21036	5415.3
281.19675	3739.9
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295.24268	9165.5
299.05539	6049.2
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323.23718	42986.2
324.23944	8187.2
341.24652	19756.5
448.2532	41064.3
449.25363	13682.5
466.26263	129380.7
467.26617	39418.5
484.27444	21661.9
485.27478	5082.7
519.29822	25426.5
520.27679	9336.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041S
PEPMASS=519.30934
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0301; sirius atomic difference: 5C, 4H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041S
SCANS=3162
ADDUCT=[M+H]+
EXACTMASS=518.302039984778
FORMULA=N/A
SPLASH=splash10-02os-1794500000-62577302e2d5da19bbab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.80724	1317.1
63.60125	1294.7
70.06581	9727.1
71.06899	1747.6
72.08135	2260.6
81.07021	6859.2
84.08111	6349.0
86.09679	16729.9
91.37122	1617.9
92.65837	1806.1
92.66338	2578.8
95.08581	3458.9
97.06525	1781.9
98.06053	1601.1
99.08055	6739.6
107.08559	2522.7
108.10892	1652.6
109.10127	3353.0
116.07067	86840.1
119.08563	2187.9
120.0808	75442.7
121.10114	5273.0
126.0127	2877.5
126.02191	92057.5
130.08661	2203.7
133.10092	1454.2
135.1165	2372.4
137.05971	2092.0
137.09596	1572.7
145.10109	2891.2
147.11531	9533.6
149.13222	2552.6
157.10165	1794.0
159.11661	15889.7
161.09514	1819.8
161.13205	18461.7
167.05518	1862.0
173.13164	11628.4
175.14735	10313.4
179.14354	1775.9
183.14922	2822.4
185.13254	9047.7
187.14818	3557.7
189.16411	1494.2
194.04871	1545.8
195.11517	1457.1
197.13359	2156.5
199.14775	14195.8
201.12601	2119.8
201.16287	2602.9
205.04776	2779.4
209.13258	2547.3
211.14377	85841.5
212.14688	1521.2
213.12701	7460.9
213.16362	9851.5
215.14186	2173.8
223.14758	1687.9
225.16107	1657.2
227.14345	2856.7
229.15419	44331.0
231.1743	1842.0
239.13841	65138.7
251.17876	1849.7
253.19391	2084.7
257.1492	26550.0
257.18927	1598.0
263.1384	66894.7
263.16788	2132.6
263.17938	3671.5
267.17407	3528.0
274.11075	12773.1
276.12402	2132.3
279.21045	19898.2
281.18994	6542.7
281.22589	41319.4
286.11069	8692.6
288.12482	6699.6
295.20828	2446.6
295.24246	7704.8
298.03403	1649.8
299.06119	2533.6
299.2056	1579.2
299.23645	9239.4
300.12619	11723.0
302.14172	1923.6
305.22589	32616.1
313.25153	2082.0
321.22128	1661.6
322.22345	8535.3
323.2363	135773.4
324.23969	2836.3
340.2363	3185.0
341.24713	34054.6
344.18961	3247.3
356.18799	2064.4
366.17026	1621.5
368.18796	6851.4
382.20212	3067.7
394.21039	2108.0
438.26553	7779.9
447.23608	2827.4
448.25092	177802.4
448.31772	1585.9
449.25302	6167.4
466.26166	48649.4
467.26187	2161.4
478.24057	1447.8
484.2724	23896.1
519.28723	7066.0
529.45142	1645.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041T
PEPMASS=519.309797
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0306) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041T
SCANS=3163
ADDUCT=[M+H]+
EXACTMASS=518.3024971197281
FORMULA=N/A
SPLASH=splash10-004i-1930000000-671057e0a7be2d4a0316
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.41448	1561.3
55.05463	3349.7
57.27084	1731.6
67.0545	7685.4
69.03373	4937.0
69.07002	3661.7
70.32343	1593.3
74.29283	1812.5
76.72989	1753.2
79.05436	3891.3
81.06982	19223.7
83.08553	3425.4
91.05396	7842.3
93.06985	15013.5
95.08543	31865.0
105.06963	21325.7
107.04881	5119.7
107.08539	22967.2
108.01147	8892.8
109.10102	25587.0
111.08083	2422.8
117.06978	5751.1
119.08533	22014.4
121.06478	2178.0
121.10107	29787.2
123.08038	3867.4
123.11662	6592.8
126.02172	191943.4
126.03542	3119.3
131.0854	17445.9
133.101	29556.8
135.11671	16111.3
137.09621	3452.3
143.08537	8437.0
145.10089	25649.5
147.0808	3356.5
147.11658	28943.8
149.09605	6591.0
149.13211	10144.6
155.08495	4776.3
157.1008	21799.7
159.11652	47798.8
159.12959	3102.1
161.09604	8663.7
161.13213	37964.1
163.11125	11654.5
163.14755	2777.6
169.10117	4169.9
171.11668	16855.3
173.09637	2922.7
173.13211	22515.3
175.11151	10950.1
175.14732	11173.8
177.12758	6892.5
181.101	5439.1
183.11603	6552.9
185.13235	25920.2
187.14807	14296.7
189.12723	3880.4
189.16367	3273.0
191.14279	3401.8
193.10179	3126.3
195.1165	7610.1
197.13242	13223.2
199.11058	4312.0
199.14769	30646.5
201.12694	5117.1
201.16341	14494.1
203.14304	5685.9
203.17929	3352.8
207.11647	5181.4
209.13202	9665.6
211.14842	15534.6
213.12714	10637.0
213.16333	16376.6
215.1433	13876.3
215.17935	2549.1
217.15871	4391.6
221.13179	3507.6
223.14835	8259.7
225.16306	9856.3
227.142	5400.0
227.17909	6915.5
229.15871	8642.1
235.14711	4985.6
237.16341	5133.8
239.17957	6324.0
241.15828	5259.1
241.19513	2414.5
243.17477	2903.1
249.16414	7807.9
251.17938	6380.5
252.18671	4661.0
253.15736	3600.5
253.19536	6877.8
255.17374	2858.7
255.21127	3780.6
263.17944	15418.2
263.20325	2283.4
267.1749	4595.0
269.1893	2604.2
271.20419	2052.4
271.24231	3596.7
277.19623	3048.1
279.21112	14028.1
281.19342	5027.4
281.22565	57057.8
295.24167	18399.8
297.22113	3549.7
299.23657	15336.9
300.90616	2103.7
305.22586	23499.0
313.25421	2615.6
323.23615	38972.3
330.24561	2358.0
341.24655	11292.1
471.1821	2595.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041U
PEPMASS=519.309959
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0308; sirius atomic difference: 8C, 6H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041U
SCANS=3164
ADDUCT=[M+H]+
EXACTMASS=518.302658548712
FORMULA=N/A
SPLASH=splash10-0100-2962400000-b33f6605547445a06513
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05471	2323.0
56.04997	3677.3
56.46934	1642.7
60.04486	2332.0
67.05472	11254.1
67.95774	1723.0
69.03394	9427.9
69.07017	3443.0
70.06548	83134.5
70.16942	1563.7
72.08109	45153.1
72.52965	1818.1
73.85439	1696.9
74.06029	11069.1
74.0967	1992.5
79.05471	3782.4
79.46297	1437.2
81.06998	23111.4
83.08581	2601.2
84.04459	10164.3
84.0808	20436.7
86.09652	116787.9
87.05573	3447.6
87.09982	7204.5
91.0545	3632.5
93.07	15422.0
95.08555	43815.8
96.99017	1805.8
97.10101	2909.9
101.07122	3173.0
102.05495	8432.5
104.05278	8654.1
105.06985	23243.7
107.04969	5641.8
107.08562	26907.5
108.01138	11283.2
109.10111	36004.0
110.07133	21500.4
110.10529	1917.6
111.08087	1951.8
116.07092	3015.0
117.06985	2979.3
118.08508	2383.6
119.08556	24769.7
120.08082	35852.8
121.10114	32489.9
123.08034	3951.2
123.11673	7502.9
126.02203	818889.5
127.02506	8137.9
127.03928	1948.0
129.10229	26370.5
130.06494	2848.3
130.08611	4115.4
131.08583	17822.7
132.10147	1893.9
133.10129	29443.3
135.08051	2180.4
135.11693	24603.9
136.07568	7888.9
137.09615	3958.5
141.10277	2389.3
143.08554	10376.6
143.11775	7637.0
145.10124	33954.9
147.11678	44653.9
149.09645	8807.2
149.13268	15102.0
151.11197	2632.4
153.01871	3456.4
155.08502	15467.7
155.11766	2610.9
157.1012	20135.8
159.07884	2211.8
159.09175	8106.8
159.11696	82138.6
160.12033	3346.4
161.09634	12416.7
161.13263	76804.5
162.13617	2022.0
163.11182	12178.7
163.14815	4167.5
169.10051	10549.1
171.11678	18918.0
173.09599	3218.5
173.1326	46315.9
173.30342	1682.0
175.11198	10653.1
175.14841	34733.4
177.12743	14729.0
177.1638	1868.7
179.10649	2553.5
181.10056	6981.0
183.11647	9256.3
183.14923	8392.3
185.13232	40188.1
187.14824	22358.8
188.0703	2320.8
189.12724	3766.5
189.16451	6187.8
191.14276	2389.3
195.11687	12788.6
197.13283	17657.1
199.10991	7658.0
199.14812	42568.7
201.12502	12715.0
201.16371	25046.5
202.12744	3029.3
203.14304	3867.4
205.09776	2790.3
207.11598	3029.7
209.13232	15911.1
211.14764	16918.6
213.08717	1926.4
213.12775	20362.9
213.16391	28632.4
215.14311	31308.4
215.17813	2212.9
217.15883	3837.0
219.17532	1742.0
221.13229	3488.4
223.14798	14562.1
225.16341	12890.1
227.10275	2137.4
227.14418	18533.0
227.1796	11672.9
229.11893	2201.6
229.15822	14209.9
235.14825	8598.6
237.16248	3090.7
239.14439	2532.2
239.17934	9808.7
241.15854	10721.1
241.19493	8486.9
243.17351	2339.0
249.16385	13423.4
250.16788	2219.4
251.17914	4321.9
253.15839	4042.9
253.19553	8685.2
254.20152	1981.5
255.17326	2914.6
255.21097	4157.5
263.17926	34617.5
265.19516	2093.6
267.1741	7087.0
269.18954	2821.4
269.22687	2928.3
271.05997	483787.5
271.20752	2697.8
271.24066	3283.7
272.0636	68164.5
274.11212	14052.9
277.19498	3273.2
279.21054	40262.0
281.19031	25876.0
281.22601	118018.6
282.2287	8507.2
283.2063	2138.9
286.11008	16463.2
288.1268	11332.0
293.22586	6759.9
295.20825	3507.4
295.24152	56548.8
296.24551	6928.4
297.22131	7138.2
299.23627	49238.7
300.12561	21012.8
300.23984	2892.0
301.13086	2148.6
305.22592	97787.6
306.22845	8675.8
311.23761	7374.1
313.25189	12643.1
315.14334	1992.2
323.23676	276485.1
324.23965	32977.6
341.24811	117982.9
342.25186	15583.1
359.25824	25347.0
430.241	2951.1
436.25198	16577.9
447.34442	15848.2
448.25195	187058.3
448.35178	6615.5
449.25595	25550.4
464.27652	2933.3
466.26242	528394.5
467.26535	75423.5
484.27271	54000.8
485.27695	3943.1
506.60703	2111.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041V
PEPMASS=519.311474
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0323; sirius atomic difference: 8C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041V
SCANS=3165
ADDUCT=[M+H]+
EXACTMASS=518.304173831904
FORMULA=N/A
SPLASH=splash10-004i-2922200000-c8bcb6134939d1ccc2f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.80657	1284.6
54.79619	1180.8
55.26633	1004.0
55.32238	1023.1
56.47216	959.9
58.98505	971.1
60.93551	1033.0
70.06544	1372.9
72.19226	1240.0
74.19223	1066.7
75.19473	1020.3
78.77254	1067.1
79.8914	998.6
81.07013	1838.5
86.0964	1649.1
88.1125	1122.6
94.69085	1089.9
95.08562	2958.4
97.0648	1568.5
105.07018	1776.1
109.06532	1310.1
109.10144	2193.3
111.08067	1923.2
113.11543	1115.3
119.08589	2436.4
120.24763	1079.9
121.10139	2158.6
122.2624	1053.5
123.08067	3277.4
126.0223	45245.4
126.02708	1759.4
126.04715	1426.2
128.01881	1418.9
133.10152	1831.7
138.23341	1156.7
139.07602	1395.5
145.10185	1670.3
147.11743	3431.5
155.08507	1389.2
159.11708	4820.7
161.09613	1430.0
161.13268	4356.4
163.14864	1204.1
165.12822	1144.3
166.17334	1125.7
169.08611	1597.6
173.13283	2051.3
177.05501	2013.3
184.14842	1381.6
185.13315	1665.5
195.1008	1404.9
199.14873	2411.9
211.14841	1551.2
213.12709	1252.1
215.1431	2048.2
235.14684	1358.3
239.5399	1506.1
247.77461	1258.6
263.17972	1428.8
279.21201	1373.1
281.19016	2144.1
281.22681	6801.8
282.23077	2216.9
286.11008	1345.0
295.2421	2902.5
299.23679	2150.9
302.83972	1348.6
305.22632	5589.2
313.16153	1342.5
323.23721	12131.4
324.24033	2507.6
341.24734	2942.6
351.95493	1247.3
362.28708	1277.7
418.60522	1516.2
448.25256	7261.9
449.25333	1905.6
466.26248	15877.3
467.26547	5638.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041W
PEPMASS=519.309776
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0306; sirius atomic difference: 4C, 4H, 4N, -1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041W
SCANS=3166
ADDUCT=[M+H]+
EXACTMASS=518.302475517975
FORMULA=N/A
SPLASH=splash10-01b9-4563920000-9a8a16359c3991274265
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.80671	4123.1
53.35662	3378.0
57.21967	2799.8
62.57405	3556.4
66.49065	3409.7
70.06586	4268.9
70.1902	3206.7
71.64195	3366.5
73.55991	3678.5
84.08113	3991.8
84.68698	4005.9
86.09698	14915.8
91.35223	3866.8
92.58508	18605.2
110.07136	5805.3
116.07092	5800.1
120.08092	8176.3
126.02187	44052.2
135.04518	4843.8
159.11642	7938.8
161.13281	8026.8
173.13278	6094.1
185.13051	4243.1
187.14732	4354.6
215.92207	4261.2
269.29376	3983.4
271.06003	72025.7
272.06195	11120.2
279.21555	4567.8
281.22626	14350.3
299.23611	5815.1
305.22604	7129.2
323.23642	38439.4
324.23947	6782.2
341.2471	11676.9
367.3049	4452.0
448.25082	25288.0
466.26096	90144.4
467.26569	26216.9
484.27316	13944.9
518.28021	5098.6
519.2926	26681.9
520.289	7984.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041X
PEPMASS=519.31043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=36.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0312; buddy atomic difference: 10C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041X
SCANS=3167
ADDUCT=[M+H]+
EXACTMASS=518.303129796415
FORMULA=N/A
SPLASH=splash10-014i-3502900000-4e67400a77819a9dc51d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.02247	2219.2
51.80672	3618.4
55.22214	2572.1
57.69713	2320.8
83.75722	2286.6
92.54751	17689.1
92.55417	12974.7
93.0704	4212.0
95.08569	5157.1
105.0705	4466.8
107.08575	4626.3
114.58601	2453.1
120.08095	6021.9
121.10121	3594.5
126.02213	31433.7
129.625	2803.4
133.10141	5465.7
135.11647	3680.3
147.1165	2970.5
157.10088	4472.6
159.11618	6803.3
161.13306	4135.3
186.56184	2551.7
199.14885	3950.9
220.66768	2681.1
281.22549	8124.9
305.22595	3463.7
323.23602	18411.8
341.24661	8883.3
352.13516	3075.7
448.25067	27855.6
449.25378	7106.6
466.26205	77070.5
467.26544	16458.0
484.27167	6096.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041Y
PEPMASS=519.311144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0319; sirius atomic difference: 8C, 6H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041Y
SCANS=3168
ADDUCT=[M+H]+
EXACTMASS=518.303844051506
FORMULA=N/A
SPLASH=splash10-0100-4962400000-1acbfac3653367fd5fa0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.31868	1140.6
54.86145	1392.9
55.05476	3237.9
56.05006	8583.0
58.63219	1236.3
60.0448	3459.8
67.05462	2238.3
69.03387	3115.0
69.0703	6525.8
70.06547	94697.5
71.06852	2472.3
72.08109	47236.9
72.9922	1351.0
73.08471	2211.9
74.06035	8380.8
78.05573	1533.3
81.0701	9084.6
83.08565	1414.8
84.04449	7246.9
84.08096	27178.8
86.09657	114929.5
87.05557	2018.4
87.09978	5964.2
88.03945	3049.8
91.05422	2754.2
93.07013	5835.0
95.08553	16861.0
95.09083	1697.0
101.07036	1871.8
102.05528	7819.1
104.05285	13914.1
105.06993	10480.3
107.04947	3133.3
107.08538	9917.5
108.01147	6867.4
109.10072	11854.9
110.07144	5650.8
115.08651	2332.8
119.0853	12562.6
120.08084	24242.0
121.08414	1960.7
121.10113	14951.5
123.08048	1676.4
123.11642	2750.7
126.02203	309659.1
127.08624	1950.3
129.10239	31619.2
129.46237	1855.6
130.04996	1594.0
130.08626	2024.9
131.08575	7066.0
132.10123	2113.7
133.10127	13342.3
135.11693	10818.9
136.07581	3766.2
141.10234	1883.3
143.08449	2923.3
143.11752	2080.7
145.10162	12411.7
147.11691	17258.4
149.09653	3815.2
149.13287	5994.9
155.08504	3430.9
157.1013	6407.1
159.09218	2121.6
159.11693	33505.3
161.09604	2762.4
161.13264	33117.1
163.112	2318.3
163.14856	3193.9
165.12741	2439.4
169.10051	3583.4
171.11678	8075.4
173.09352	1959.3
173.13191	17002.0
175.11229	3751.2
175.14844	14047.1
177.12709	5828.3
181.09982	3172.4
183.11523	6669.0
185.0923	1490.8
185.13246	15983.5
187.1077	3120.2
187.14777	6379.8
189.1651	2006.7
195.11684	8144.2
197.13211	8957.7
199.10973	6936.7
199.14789	20795.6
201.12521	10494.0
201.16449	10112.2
207.11562	2297.7
209.13203	7291.9
211.14796	7134.7
213.08844	1711.7
213.12663	9681.9
213.16353	12606.2
215.14275	12726.6
217.15993	2723.2
223.14894	3489.8
225.16467	3639.5
226.15419	2049.7
227.10271	2659.0
227.14336	8249.7
227.18045	2842.0
228.57994	1720.3
229.11937	1888.7
229.15709	9863.8
237.16457	1560.7
239.17944	6001.0
241.15839	3122.3
249.16428	5691.4
251.17868	2211.4
253.02237	1533.2
253.19568	6264.5
255.21068	2728.9
263.17938	12495.4
265.19553	1653.2
267.17502	3015.4
269.22824	2251.4
271.05997	205948.9
271.20609	1769.9
271.2413	2034.5
272.06357	25344.0
274.11096	7829.7
279.21082	17216.5
281.1907	9713.2
281.22653	52666.0
282.23016	3480.3
286.11124	9138.8
295.211	2700.7
295.24164	25787.9
299.23636	26585.5
300.12576	5803.1
305.22626	44711.9
306.22974	2235.4
310.17798	1669.6
311.23761	3701.0
313.25021	2996.5
323.23697	116230.7
324.24179	13246.3
338.25528	2470.4
341.24808	46286.2
342.25269	7594.2
359.25824	8947.8
436.25107	8230.0
447.34784	8426.4
448.25241	79146.5
449.25632	8868.0
464.26526	2507.4
466.26263	244740.8
467.26526	33636.1
484.27368	20908.0
485.27655	2123.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000041Z
PEPMASS=519.311316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0321) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000041Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000041Z
SCANS=3169
ADDUCT=[M+H]+
EXACTMASS=518.3040160728821
FORMULA=N/A
SPLASH=splash10-004i-1911200000-02642ef8f066632991f9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.36948	938.6
52.69909	942.7
59.7742	943.8
63.38375	963.3
70.06566	1395.9
81.07011	1528.6
91.88898	3354.1
95.08574	1644.3
98.7851	1090.6
105.07024	1633.2
105.57252	1067.5
107.08558	1564.7
108.01129	1248.4
109.10163	1985.9
119.08615	1188.3
120.08073	1634.5
121.10163	2945.2
122.05422	1027.8
124.36408	1246.8
125.63349	1175.8
126.02229	43156.4
130.34842	1040.4
131.08615	1246.9
132.16751	1243.6
135.11707	2810.0
147.11737	2035.2
156.05728	1333.2
159.11716	5135.5
161.13261	2863.4
175.11203	1532.6
175.14902	1597.7
184.26627	1375.6
185.13295	1874.8
199.14919	3774.3
203.91269	1280.3
215.14365	1952.9
218.21793	1301.1
231.06563	1258.5
279.21158	3266.1
281.22589	5660.1
299.23624	1615.0
305.22656	3515.8
323.23724	7483.2
334.01746	1377.2
341.24762	3803.2
436.82584	1432.0
448.25238	4074.4
455.22836	1339.8
456.02103	1390.6
466.26236	12418.1
467.26688	5037.0
494.29855	1867.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000420
PEPMASS=519.311776
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=41.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0326) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000420
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000420
SCANS=3170
ADDUCT=[M+H]+
EXACTMASS=518.304475654828
FORMULA=N/A
SPLASH=splash10-01dj-1923400000-275c51f36fc1fe69c0f1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.91918	1627.5
51.80654	2308.9
61.8143	1581.3
64.40543	1586.2
74.62556	2035.6
81.07046	2329.2
92.58239	3818.4
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105.07005	2370.0
107.08615	3358.8
109.1017	2943.0
111.02624	1889.8
111.80894	1605.9
119.08572	2588.5
120.21991	1502.9
121.10186	2676.5
126.02201	39992.7
131.08569	2955.0
133.10103	4440.3
135.11694	2756.2
145.10124	4472.3
147.11728	4446.4
149.13266	3476.8
157.10095	3933.7
159.11694	7779.1
161.13278	4372.2
164.68404	1720.1
173.13327	2786.8
175.11165	2221.2
185.13248	3945.6
187.14761	3020.2
197.13277	2754.1
199.14926	5668.4
209.1339	2668.6
213.16357	3239.3
215.14311	3173.3
225.16289	2871.6
279.21066	3837.0
281.22665	12532.0
295.24304	3800.0
299.23743	6051.1
305.22665	8601.9
323.23663	26331.2
341.24649	10184.7
448.25104	18187.6
466.26291	41568.0
484.27704	3166.6
519.28442	2501.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000421
PEPMASS=519.310296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0311; buddy atomic difference: 10C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000421
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000421
SCANS=3171
ADDUCT=[M+H]+
EXACTMASS=518.30299579729
FORMULA=N/A
SPLASH=splash10-016r-6921400000-abf49823625d3d6f2e49
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.26267	3787.6
55.05443	7707.7
67.05415	9473.3
69.07011	5492.6
70.06506	17898.9
72.08093	6575.1
79.05392	5561.6
81.06993	7639.3
83.45475	4526.2
84.04413	5084.7
84.08077	23820.8
86.09635	16020.4
86.10116	4379.5
87.58585	4419.3
93.06971	10819.1
95.04871	7807.4
95.0854	10805.8
105.06956	13321.2
107.08537	8897.6
109.06477	6116.6
109.10136	6328.9
116.0705	13674.6
119.08579	5120.1
120.08066	9735.7
121.10117	10340.1
126.02193	46171.1
133.10085	5960.4
145.10118	8282.1
147.11656	9068.8
157.06158	4464.5
157.10104	5353.2
159.11641	8471.4
161.13188	6045.2
173.13229	6106.6
185.13246	6370.7
187.14725	5933.1
190.99719	5281.7
197.13348	5746.3
199.14708	5423.3
211.14542	8128.2
223.14836	5342.0
223.59222	4802.0
229.15547	11201.0
248.14197	4306.1
257.14795	8908.8
263.1384	7453.5
281.22568	7264.5
305.22491	5734.9
307.73654	4204.3
323.23468	13331.2
448.25098	20417.6
466.26123	68189.0
484.2706	10271.5
519.3114	8498.1
542.00049	6818.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000422
PEPMASS=519.310676
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0315; sirius atomic difference: 8C, 6H; buddy atomic difference: 10C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000422
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000422
SCANS=3172
ADDUCT=[M+H]+
EXACTMASS=518.303375994094
FORMULA=N/A
SPLASH=splash10-00b9-3911000000-ac3ec449a73e15b7c3a7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.45764	957.7
55.05484	1082.0
56.14101	911.8
67.31959	1060.7
70.06556	5196.9
72.08118	2735.3
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81.07019	2071.5
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86.09662	5908.9
93.06992	1646.3
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95.0856	1990.4
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97.14432	1203.2
107.04941	1217.3
107.08555	2053.2
109.06488	1608.8
110.07146	1814.0
114.05517	7109.2
116.07076	4858.5
119.08562	2382.1
120.08088	4406.4
121.10155	2227.6
125.09617	1414.5
125.78887	1122.1
126.02209	25157.3
133.10133	1975.5
135.11703	1483.4
137.06021	1280.9
147.11696	1717.1
149.09622	1911.9
154.03873	1127.1
156.07707	1543.9
159.08038	1444.2
159.1171	2656.5
161.13286	2973.3
169.45261	1032.3
171.11676	2542.8
173.1328	2284.9
175.11223	1656.0
177.12773	1279.1
199.14815	1733.1
241.52693	1291.5
241.5909	1300.8
250.14386	1358.8
254.53641	1191.0
267.1709	1203.7
281.18921	1390.2
281.22635	2816.2
305.22693	1172.0
323.23743	5139.2
324.2406	1621.9
330.5253	1179.3
342.25116	1428.5
345.19806	1273.0
448.25089	2147.2
466.26157	6150.3
523.52161	1655.9
542.31311	1543.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000423
PEPMASS=519.310764
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0316); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000423
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000423
SCANS=3173
ADDUCT=[M+H]+
EXACTMASS=518.3034639
FORMULA=N/A
SPLASH=splash10-016r-0786961000-9d845cc2e53b71defd2c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.82202	48.0
82.07103	23.0
83.08372	22.0
84.04557	31.0
85.07673	27.0
86.0955	159.0
88.1022	28.0
89.05666	22.0
95.08475	23.0
101.07037	23.0
102.04993	17.0
103.055	34.0
110.06985	40.0
111.05607	29.0
116.07198	50.0
119.08633	48.0
120.07127	35.0
120.08238	45.0
121.08012	19.0
121.10207	79.0
123.07997	19.0
123.0916	25.0
124.09574	38.0
125.93401	30.0
126.02327	439.0
126.0539	22.0
126.09215	13.0
127.0864	17.0
128.01465	16.0
129.10233	108.0
130.05101	19.0
130.09752	18.0
131.08536	26.0
132.09056	42.0
135.11792	42.0
136.07599	149.0
141.06819	16.0
141.10284	35.0
143.06337	23.0
143.08296	21.0
143.12378	33.0
144.08734	19.0
144.11444	29.0
145.10457	30.0
147.07697	45.0
147.1039	26.0
148.00266	92.0
148.12012	56.0
149.13142	22.0
150.09686	16.0
153.09254	19.0
154.08264	21.0
156.08229	17.0
157.10011	17.0
157.53244	13.0
158.08524	65.0
159.0936	89.0
159.11806	89.0
161.13365	154.0
162.05592	22.0
163.07562	50.0
163.11249	22.0
166.08902	27.0
166.39713	37.0
167.11183	11.0
167.15491	19.0
168.08275	17.0
169.13571	14.0
170.09383	12.0
171.07944	23.0
171.11449	90.0
172.12041	41.0
173.06128	18.0
173.09651	40.0
173.1312	35.0
174.13982	23.0
175.13994	21.0
177.09534	16.0
177.13013	48.0
178.12288	18.0
179.14499	18.0
179.71967	36.0
181.10185	38.0
181.9679	11.0
183.12024	25.0
183.14569	20.0
185.07742	18.0
185.131	86.0
185.15001	55.0
186.09457	18.0
186.1683	25.0
187.03973	25.0
187.08809	25.0
187.10635	32.0
187.14754	43.0
188.07076	80.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000424
PEPMASS=519.311768
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0326; sirius atomic difference: 8C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000424
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000424
SCANS=3174
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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359.25818	4517.2
448.25262	35559.8
466.2623	91484.4
484.2717	10710.7
519.31458	6578.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000425
PEPMASS=519.310943
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0317) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000425
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000425
SCANS=3175
ADDUCT=[M+H]+
EXACTMASS=518.303642521095
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
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323.23669	9916.6
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394.13239	1686.8
409.02283	1393.3
448.25201	3400.8
466.2626	15151.9
467.26682	3824.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000426
PEPMASS=519.310972
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0318; sirius atomic difference: 4C, 4H, 4N, 1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000426
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000426
SCANS=3176
ADDUCT=[M+H]+
EXACTMASS=518.30367181
FORMULA=N/A
SPLASH=splash10-014i-0776791010-a66cb55d34a7f61bab00
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000427
PEPMASS=519.311207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.032; buddy atomic difference: 10C, 4H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000427
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000427
SCANS=3177
ADDUCT=[M+H]+
EXACTMASS=518.303907205242
FORMULA=N/A
SPLASH=splash10-004r-4921100000-c826dcdda7d81326fd39
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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529.63812	1223.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000428
PEPMASS=519.311484
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0323) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000428
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000428
SCANS=3178
ADDUCT=[M+H]+
EXACTMASS=518.304183882803
FORMULA=N/A
SPLASH=splash10-00or-3921300000-fd1c9793995a107a9be9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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86.09676	1557.6
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103.41069	1194.8
103.77309	1018.8
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117.42834	1153.4
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141.67331	1119.1
153.91739	1072.5
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217.15842	1241.8
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281.22687	4105.7
284.88989	1282.0
305.22733	1585.1
314.55893	1203.3
323.23831	3851.4
448.25247	2262.5
466.26389	7445.3
467.26501	2497.4
END IONS

BEGIN IONS
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INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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466.26303	144340.7
484.27463	18080.3
501.2952	7397.1
519.22406	22853.8
519.29022	67932.3
END IONS

BEGIN IONS
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PEPMASS=519.312544
CHARGE=1
MSLEVEL=2
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MS2_EXPLAINED_INTENSITY=N/A
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485.27783	1729.3
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519.41565	32266.9
519.45209	1886.3
520.41846	10670.9
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000042B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042B
SCANS=3181
ADDUCT=[M+H]+
EXACTMASS=518.30578287
FORMULA=N/A
SPLASH=splash10-014i-0696881110-7a042d9c94205d486e0a
MS2_EXPLAINED_INTENSITY=N/A
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000042C
PEPMASS=519.32782
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=20.3866
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000042C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042C
SCANS=3182
ADDUCT=[M+H]+
EXACTMASS=518.32051982
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 124.0523; sirius atomic difference: 7C, 8H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000042D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042D
SCANS=3183
ADDUCT=[M+H]+
EXACTMASS=518.32417867
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000042E
PEPMASS=521.419995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 126.1408; sirius atomic difference: 9C, 18H; buddy atomic difference: 9C, 18H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000042E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042E
SCANS=3184
ADDUCT=[M+H]+
EXACTMASS=520.41269504
FORMULA=N/A
SPLASH=splash10-0gi0-1778690000-c2e9803923b6089100f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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810.77478	11.0
END IONS

BEGIN IONS
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BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042G
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EXACTMASS=520.79977486
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END IONS

BEGIN IONS
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PEPMASS=521.808371
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 126.5292) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000042H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042H
SCANS=3187
ADDUCT=[M+H]+
EXACTMASS=520.80107079
FORMULA=N/A
SPLASH=splash10-00di-0665692100-a29cfd066e9fd09a7c81
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000042I
PEPMASS=521.808829
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 126.5296; sirius atomic difference: -13C, -23H, 1B, 4Br, 2N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000042I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042I
SCANS=3188
ADDUCT=[M+H]+
EXACTMASS=520.8015292800001
FORMULA=N/A
SPLASH=splash10-00xr-0777892100-585db5ce970875afcea6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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INCHIAUX=N/A
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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1280.91284	36.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000042Q
PEPMASS=530.32659
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 135.0474) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000042Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042Q
SCANS=3196
ADDUCT=[M+H]+
EXACTMASS=529.319289854989
FORMULA=N/A
SPLASH=splash10-0ac0-1952110000-93d330093058a8aec839
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01823	3267.7
55.0547	10935.0
55.05721	1340.6
57.0702	3893.4
58.61017	1430.3
63.8163	1535.6
65.03883	1463.7
67.05428	12743.9
69.03374	3383.4
69.07001	20964.6
70.28397	3532.3
71.0856	1602.6
72.27472	1339.3
73.16683	1665.7
79.05428	7571.9
81.03373	1452.3
81.07	33483.7
83.0491	3956.9
83.0857	14084.2
84.04443	1898.3
86.09655	3618.2
91.0541	7412.7
93.0699	20059.4
94.07339	2877.9
95.04917	3947.8
95.08559	117374.6
96.08894	3517.5
96.60433	1805.7
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100.11253	2113.1
105.06994	18506.6
107.0492	393004.8
107.08557	56161.5
108.0525	24677.8
108.08889	3895.3
109.06491	7295.4
109.10123	54475.5
110.10479	7101.8
111.08084	2163.3
111.11731	2407.4
117.07008	1978.1
119.0856	144274.7
120.0891	6571.2
121.06481	9962.6
121.10115	37974.6
122.10475	2959.7
123.08076	3238.2
123.11682	28588.0
126.01897	1783.7
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128.03429	17387.8
131.04941	7542.6
131.08556	10117.7
133.06494	50653.3
133.10124	133042.5
134.06802	2325.0
134.10463	19771.7
135.0808	13474.5
135.11696	172038.2
136.12024	8987.2
137.09557	1969.7
137.13293	15894.1
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142.12309	1593.5
143.08565	8146.8
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145.06494	63627.4
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150.09065	2195.9
152.071	3410.2
154.05002	1799.1
155.08714	1538.3
157.10132	33025.2
159.08023	6222.2
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160.11961	1987.0
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161.07114	2644.4
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162.06371	1771.6
163.07562	22861.9
163.14806	3056.2
165.09071	1831.0
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169.10117	17181.6
170.10818	2132.0
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172.12007	7462.6
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173.09669	8616.3
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174.13597	13783.1
175.07533	3446.6
175.11255	2890.9
175.14815	102928.6
176.15135	11337.9
177.08899	2152.3
177.16403	2687.8
183.11711	16620.9
185.09724	3141.8
185.13266	33691.0
186.1368	3292.5
187.07568	2861.9
187.11189	10391.1
187.14824	36766.8
188.07047	9636.5
188.15169	2693.5
189.05438	9025.7
189.07765	7821.5
189.12698	11328.4
189.16399	16517.2
190.08644	28542.7
191.07039	111545.5
191.17937	12017.5
192.07378	3789.1
195.11774	5901.8
196.12421	2285.4
197.13275	22557.2
198.13579	3140.2
199.11203	7859.6
199.14841	20950.3
200.15154	2447.0
201.05342	5315.5
201.12767	3492.6
201.16397	17422.6
202.08641	3325.2
202.16776	2736.4
203.14349	2636.6
204.06563	9822.3
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206.08171	2777.6
207.1167	2140.3
209.13324	13766.9
210.13745	1753.8
211.11208	2699.5
211.14813	26558.5
212.15225	2454.6
213.12718	8708.6
213.16396	35725.9
214.16853	3524.2
215.14316	81836.5
215.17693	4120.7
216.06609	7889.0
216.14627	7388.1
217.04935	21137.2
217.15846	21914.4
218.08105	2008.2
218.16422	1516.9
221.13176	2595.0
223.14789	12262.5
225.16394	46730.2
226.16847	8182.1
227.14476	17715.1
227.17958	63837.9
228.18369	12781.9
229.15993	5746.5
229.19496	39744.6
230.19843	8487.6
232.09579	1728.3
233.13188	1848.4
234.07655	22327.2
235.14813	13537.5
236.09122	1924.3
236.15327	1834.1
237.12766	3145.7
237.1635	15655.6
239.14426	3704.0
239.17926	42150.0
240.18399	3908.0
241.15872	31126.5
241.19514	32180.9
242.16226	2979.4
242.19867	3572.3
249.16324	8612.5
251.17928	6219.2
253.12135	2453.3
253.13142	2661.9
253.15891	54646.1
253.19513	3713.5
254.16246	7376.6
255.17447	288097.2
256.1781	33712.6
257.18658	3265.1
258.1116	2191.6
263.1792	10785.7
264.1821	1796.3
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267.20959	3159.5
268.13309	2660.6
268.18088	3120.7
271.13306	8944.2
271.17087	1656.5
277.19418	6072.7
279.17627	2014.3
279.21036	9733.7
280.13312	1604.0
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282.23013	34322.5
291.17471	2675.7
291.20923	3527.1
293.1897	2650.8
293.22412	3367.5
294.22989	1914.7
295.242	133330.7
296.12872	10220.3
296.16034	2079.5
296.24533	22994.8
297.25723	19176.8
298.17972	3227.2
298.26425	2550.4
303.20938	3334.0
305.2261	101283.2
306.23114	25334.6
307.24066	3170.0
309.18396	3720.4
310.186	2256.9
314.13858	85303.0
314.17365	3282.6
315.1416	9111.2
315.17563	1752.9
317.22577	7616.2
319.24185	7047.5
321.18475	5601.8
321.21875	3776.9
323.23691	338738.2
324.24081	50512.7
325.25183	2910.8
333.25989	2886.7
335.23721	2984.1
336.23575	1886.7
339.19397	2501.1
350.25513	1961.8
353.19424	2806.9
355.20779	3026.2
360.24091	3241.2
361.21545	6360.9
363.26868	2729.5
373.21689	6330.5
378.25143	3324.8
387.19278	2013.4
388.23645	2599.8
389.24686	7633.4
394.19955	8847.4
399.2312	2422.5
400.22723	2737.3
404.2186	12489.4
405.20856	3559.4
405.26151	10904.3
406.27432	2606.0
407.26135	14603.3
417.24463	2607.9
418.23636	3730.3
420.21393	13257.5
422.22913	35283.1
423.27615	18522.4
424.27386	3405.7
427.22769	9178.1
431.22153	1912.8
443.2222	12298.1
444.25592	17911.9
445.23654	38227.9
446.24356	7929.1
448.24707	9339.0
456.25342	2472.6
457.23929	2859.2
460.24701	6049.6
461.24948	2129.0
462.26392	114548.9
463.26746	22541.8
467.29324	12304.6
468.29428	1802.3
469.31052	8065.0
485.30508	8535.0
489.30313	3232.4
494.30682	11911.7
495.28879	26469.7
496.28857	5282.9
511.30255	7613.9
512.31635	85245.9
513.30231	56616.7
514.30408	9999.4
529.31464	48734.1
529.38538	6096.3
529.61908	1700.8
530.32623	265970.6
531.33167	48115.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000042R
PEPMASS=530.324774
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 135.0456; sirius atomic difference: 11C, 5H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000042R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042R
SCANS=3197
ADDUCT=[M+H]+
EXACTMASS=529.317474120867
FORMULA=N/A
SPLASH=splash10-0bu0-1963230000-a4e97ee4f55e2fce7fb3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05437	9696.2
57.07	2441.8
67.05405	7488.3
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69.0698	14081.0
70.43822	4544.6
74.09595	1043.9
75.53075	1211.7
77.75298	921.6
79.05401	5955.1
81.06973	25432.1
83.049	1308.9
83.0853	21733.9
84.08852	1731.3
87.04391	1149.4
91.05399	5861.2
93.06952	13890.5
94.22192	1015.2
95.04887	1745.8
95.08524	28591.8
96.08842	1427.2
97.10094	5664.7
100.52563	928.6
105.06968	14941.2
107.04886	262028.0
107.08526	30536.9
108.05225	22421.0
108.08829	1323.7
109.0642	2002.7
109.10091	35128.4
110.02341	1329.7
110.1043	6736.3
111.08015	26284.0
113.84168	1019.9
117.06952	2404.6
117.07681	984.7
119.08527	82476.1
120.08847	24349.1
121.02805	4117.7
121.06453	19742.6
121.10078	28074.0
122.02328	15567.9
122.06825	3504.5
122.07613	957.2
122.10426	4538.1
123.07997	7192.5
123.11642	16961.4
124.11989	2441.9
126.01826	5237.3
126.05511	1464.2
128.03377	7397.3
131.04883	1830.2
131.08499	6265.6
133.06442	9215.6
133.10091	33252.8
134.0444	2303.6
134.10434	4696.2
135.04356	1460.5
135.08005	7209.4
135.11644	40722.8
136.07533	2382.7
136.11983	2522.9
137.09605	1181.1
137.13229	8086.0
138.09023	1405.3
140.03374	10991.7
143.08511	2169.4
144.09337	1137.1
145.06425	21545.2
145.10089	15694.6
146.10414	2600.6
147.04385	4497.2
147.07951	5574.2
147.11636	38760.0
148.07495	6455.4
148.11955	4917.7
149.0592	22955.8
149.09563	7058.8
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150.09079	2425.8
150.13446	1298.6
151.07549	1857.3
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155.08594	1623.9
157.06401	1128.5
157.10101	15529.4
158.10536	2190.2
158.45821	1150.3
159.08073	3944.5
159.11652	19264.9
160.07454	2125.9
160.1199	2425.3
161.05917	7097.7
161.09546	2094.2
161.1319	13390.4
162.13567	2037.8
163.07468	6635.7
163.11169	1886.1
163.14804	5856.8
169.10068	7202.3
171.08014	1531.9
171.11647	23306.9
172.1198	1654.5
173.05896	4454.7
173.0963	2132.0
173.13199	51900.4
174.13559	6358.8
175.07451	1808.9
175.11172	4553.1
175.14789	32165.4
177.09035	1251.8
177.12706	1488.0
177.16295	2035.5
178.08589	7329.9
183.11659	7158.9
185.09598	2511.6
185.13196	17562.9
186.13654	1172.4
187.11115	7780.9
187.14789	28279.1
188.06973	12846.3
188.15137	2517.2
189.05475	2170.8
189.07399	1632.9
189.12709	7210.0
189.16341	15746.0
190.08565	2295.2
191.06987	27528.1
191.10669	1308.6
191.17876	1208.3
192.07275	1657.9
193.0851	2582.6
195.11621	1673.2
196.12103	1768.5
197.08029	4586.9
197.09619	1946.4
197.13184	8279.0
199.11128	4807.1
199.14851	4290.1
200.07076	1853.2
200.15208	1281.2
201.09056	1059.9
201.12668	6033.8
201.16408	8386.3
202.08572	13377.7
203.07053	1500.2
203.14264	1858.9
203.17918	1206.4
204.06557	2013.8
209.13214	7569.7
211.11108	2043.0
211.14772	10989.7
212.15085	1795.3
213.12776	2430.0
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214.16707	2022.2
215.14294	19366.2
215.1779	4349.1
216.06509	65567.9
216.09886	2883.2
216.14542	1175.5
217.04922	16694.3
217.06885	4851.4
220.09604	1155.8
221.13123	1860.4
223.14775	6753.6
224.15253	1974.6
225.12808	1413.0
225.16348	12719.4
226.16791	1287.7
227.14326	2597.0
227.17865	27901.9
228.10095	2220.7
228.18269	6046.9
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230.07967	1291.3
230.19763	30711.3
231.20143	1344.0
232.0607	2485.4
234.07584	4912.5
235.14795	1844.4
237.16293	7755.7
238.16766	1524.0
239.14247	12924.5
239.17879	15400.7
240.10364	1367.8
240.14595	1512.2
240.18207	2305.9
241.08601	1542.7
241.12189	2580.4
241.15857	12076.6
241.19469	18450.6
242.11787	2391.2
242.19829	1599.4
243.00345	1280.9
244.09666	1594.5
249.1636	6046.6
251.17863	1867.0
253.15785	12912.9
253.19476	4644.8
254.1179	2501.4
254.1628	4618.7
255.17374	73301.3
256.13376	5430.8
256.17773	9377.1
257.11603	2354.1
257.18945	14749.7
258.14963	1172.8
261.12753	1677.8
263.17877	1701.7
264.18549	1321.0
265.19507	5242.5
266.198	1787.8
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267.21063	5672.4
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273.18521	5349.8
275.17871	1661.0
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279.14044	1195.0
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282.23016	9084.9
283.13089	2706.1
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292.18085	4431.9
293.19077	2561.9
293.22617	1831.5
295.1709	1307.4
295.20612	5321.4
295.24094	36473.7
296.21521	1476.3
296.24466	7930.2
297.18851	1435.8
297.22144	8979.6
297.25745	26012.1
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298.26144	1788.0
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306.2316	5748.8
307.17166	1839.0
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307.23752	2436.7
308.13232	1496.0
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309.18427	5445.7
309.21774	4123.2
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312.23965	12166.8
317.22549	5137.2
319.20325	2286.0
319.24203	1779.2
320.2005	2224.9
321.18399	4493.0
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322.14786	1842.3
322.18405	1557.2
323.23584	147436.1
324.23935	19200.0
325.21594	4351.9
335.23587	11068.4
336.15964	3930.2
336.23907	19710.1
337.24463	1941.4
338.21152	16133.9
345.22031	4492.8
347.23532	10764.9
348.19717	2368.0
351.23047	1742.1
359.19891	2108.7
360.20041	3721.8
361.21219	1430.8
361.25211	6051.7
362.25909	35364.2
363.26593	12623.9
365.19727	1685.7
377.20862	2066.2
377.26999	4862.8
378.20953	8709.1
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401.24741	4756.2
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413.16205	4224.6
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426.24072	2657.5
427.22748	5293.2
428.22177	1539.7
434.19284	7888.7
435.19791	31502.5
436.20084	14871.6
442.23853	1581.0
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444.25174	63789.0
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446.23938	2110.2
462.26172	9247.5
467.25513	5746.5
468.29248	2112.9
469.30939	49100.7
470.3132	7389.2
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473.24963	1708.3
477.27661	1479.3
484.28067	4647.0
484.32114	6635.7
485.30771	11057.4
486.31268	1548.4
494.30704	9016.4
495.28732	11577.2
496.29578	1994.1
498.35822	1909.3
502.33081	5952.6
511.30243	7457.2
512.31812	84391.3
513.30042	75926.8
514.30194	14468.4
529.31158	16873.5
529.50269	4249.8
530.32556	187440.2
531.09375	4140.3
531.32068	36883.5
531.3894	15512.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000042S
PEPMASS=530.325805
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 135.0466) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000042S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042S
SCANS=3198
ADDUCT=[M+H]+
EXACTMASS=529.318505014522
FORMULA=N/A
SPLASH=splash10-0bvi-1894330000-dbea2b905fca2462ab7c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.03866	1045.1
55.0545	1385.1
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65.81631	760.9
67.05424	4381.9
69.06991	3512.7
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79.05418	1079.6
81.06978	10040.5
83.08533	5269.3
85.10115	1910.3
87.04391	1754.6
89.05943	13149.7
91.05392	1991.7
93.06972	7104.0
95.04886	3555.7
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102.09118	1062.3
105.06993	7686.3
107.04897	160369.2
107.08531	17366.4
108.05206	7105.4
109.06446	11155.4
109.10107	16424.7
110.02339	1241.2
119.07762	1055.5
119.08537	30956.6
120.08888	1215.6
121.06468	9476.2
121.10107	13415.8
122.02352	18885.1
123.05508	1121.3
123.08018	5076.5
123.11649	8138.8
126.05449	984.1
128.03363	5309.0
131.08539	3371.5
133.06467	6273.7
133.08614	6912.8
133.10095	29280.4
135.07996	7436.4
135.11665	14175.5
136.06155	6399.2
136.0748	847.0
136.12106	1071.1
137.13252	1021.6
140.03394	11284.0
142.0256	937.7
143.0851	1033.9
145.06497	3726.0
145.10051	7197.4
147.08002	4998.0
147.11649	22412.8
148.07498	1428.3
148.1199	3248.0
149.05933	8033.3
149.09583	1512.2
149.13243	6437.1
151.07329	1072.2
157.10091	8744.7
159.11668	8714.3
160.1198	1218.2
161.05981	991.2
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161.13248	6568.9
163.07411	1990.7
163.14748	1558.2
165.09059	3449.9
165.94089	862.5
169.10065	1731.3
171.11653	8740.2
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173.09579	3555.6
173.13206	19631.1
175.11206	1193.8
175.14783	14898.1
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177.16367	1470.8
178.08575	9142.3
183.11629	3357.2
185.09592	3461.7
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187.11153	3713.8
187.14764	14457.4
188.07014	9212.1
188.15306	1452.9
189.05388	945.2
189.12688	3464.8
189.16347	10859.5
191.07074	3384.5
191.14267	1265.8
197.13319	1740.5
199.11133	2001.6
199.14767	3658.0
200.06984	1291.9
201.12674	1438.4
201.16342	3729.1
202.08589	19958.0
203.06966	1490.9
203.10762	858.6
203.14359	1076.2
203.1769	970.4
209.13258	1198.3
211.11247	1864.8
211.14821	4606.6
213.12779	1979.6
213.16365	7049.1
214.16739	936.0
215.14233	1111.9
215.17857	3811.4
216.06516	85389.5
217.04921	15557.8
217.0688	5030.7
217.1581	1871.8
218.05338	1182.0
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221.13103	1424.4
223.14827	1582.0
224.15549	1047.1
225.16347	5762.7
227.1442	1170.7
227.17888	25242.1
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228.18344	3983.6
229.19466	163083.6
230.08	1844.3
230.19785	15952.9
232.06024	1680.5
234.0769	2860.0
235.14972	1165.0
237.16254	4667.6
239.10513	1194.9
239.14308	1390.4
239.17873	6297.1
241.12238	1980.9
241.15842	2071.9
241.19447	12008.4
242.11624	3847.0
244.09622	1743.1
251.14265	981.7
253.12022	966.9
253.15903	11071.4
254.11795	1134.9
255.1739	106707.9
256.1333	3731.2
256.17712	9312.2
257.11636	1395.8
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261.12674	976.0
262.14206	1213.7
263.17816	1519.3
265.19498	2082.0
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267.21103	3368.8
269.22589	987.7
271.2052	1190.1
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274.14438	1348.8
277.15787	1184.4
279.17215	1168.5
279.20901	1243.1
280.15375	3686.5
281.19498	1267.1
281.2254	7382.6
284.12738	4588.7
291.14069	1232.5
291.17465	3619.2
291.23172	1445.6
292.18115	4432.0
293.18814	3487.3
293.22409	1922.6
295.172	972.3
295.20752	2381.0
295.24139	9947.8
296.16565	998.4
296.24603	1738.3
297.18509	1067.2
297.22095	3433.7
297.25717	12507.7
298.22586	3433.9
298.26007	1216.4
305.19336	1072.6
305.22656	4746.8
306.22928	1160.3
307.20612	1026.0
307.2395	875.2
309.18475	8728.6
309.22025	3497.9
311.23621	111868.5
312.18076	1852.1
312.24008	12685.1
317.2269	1700.1
319.20578	1329.1
319.24103	3324.9
320.2012	4038.8
321.18362	5184.5
323.23621	12262.8
324.2424	1901.3
333.25665	1863.4
336.15887	1317.8
338.21085	21908.3
339.19327	1734.1
341.32047	1017.5
345.22049	1940.2
347.23587	10742.9
361.25076	8755.6
362.25928	43290.3
363.26703	18180.0
364.27103	1279.2
365.24734	1062.4
377.27057	5415.9
378.27905	1118.0
388.26273	4023.0
401.2471	4551.8
406.27316	7035.6
407.26785	960.2
409.21964	1282.8
416.259	1125.4
422.23309	1448.7
424.30487	1216.4
426.24185	7627.8
427.22766	8126.4
428.22589	1003.8
444.25223	79043.2
445.23914	30082.6
446.23849	4437.3
462.26297	46250.4
462.32938	989.3
463.26462	7331.3
466.31381	1205.2
467.29218	1591.4
469.30914	44706.6
470.31393	10386.0
484.32156	8736.5
485.3067	5399.3
487.32751	1312.6
494.30304	9539.6
495.28857	8888.8
496.28738	1474.5
502.32974	8025.8
511.3017	1297.8
512.31488	82753.2
513.30646	26646.0
514.30298	3302.1
530.32391	104272.1
531.32141	20827.5
531.3894	5528.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000042T
PEPMASS=530.325199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 135.046; sirius atomic difference: 11C, 5H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000042T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042T
SCANS=3199
ADDUCT=[M+H]+
EXACTMASS=529.317898901793
FORMULA=N/A
SPLASH=splash10-053i-0942120000-722825bd4528ae93dfa2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.43421	3092.3
54.44873	2910.6
55.05448	22917.9
57.07026	4536.8
67.05434	24393.1
69.06988	22300.1
70.29239	19125.8
79.05418	16686.1
81.06979	63937.1
81.55965	3501.3
82.10634	3350.6
83.04897	5580.0
83.08527	22423.0
84.08875	3891.3
87.04381	8030.3
91.05413	38903.7
93.06973	70034.6
95.04901	16468.4
95.08535	102310.6
96.08868	8597.6
97.10103	15900.9
105.0698	60326.3
107.04897	763434.6
107.08533	162971.1
108.04465	6059.9
108.05215	51804.4
108.08844	8960.3
109.06481	30023.7
109.10109	129132.0
110.02335	5357.7
110.10432	7520.3
111.08016	23363.7
117.06935	7123.1
119.04958	3811.3
119.08533	234905.8
120.08881	21005.8
121.02835	16670.7
121.06477	33606.2
121.10109	72902.4
122.02331	63256.5
122.10454	6422.1
123.08025	15601.9
123.11659	54800.0
124.12001	5587.6
126.01815	7542.8
126.05434	5672.9
128.03441	14724.3
131.08513	27477.3
133.06468	30697.8
133.10101	225127.1
133.11127	7625.6
134.06819	5159.9
134.10458	24451.9
135.08044	18602.6
135.11661	1625778.4
136.07518	13906.4
136.11998	80038.4
137.09596	17702.0
137.13239	19673.0
137.77213	3539.7
140.03429	14394.2
143.0854	17964.4
145.06453	36376.8
145.10104	43169.1
146.05966	3902.4
146.10432	5347.3
147.04388	5755.6
147.08023	14094.4
147.09167	5288.6
147.11656	172344.2
148.0751	15318.9
148.1199	16804.6
149.05952	49838.8
149.09531	11727.8
149.13203	41864.0
150.09021	5388.4
150.13524	3817.8
155.08588	5051.3
157.06421	6826.1
157.10083	54911.3
158.10503	4044.9
159.08046	15785.8
159.11659	69034.6
160.07445	4908.8
160.12048	8385.1
161.05988	7217.0
161.09605	15101.3
161.13219	90834.0
162.13521	6021.8
163.07443	14155.3
163.14775	29553.2
163.80437	3448.7
166.41521	4086.2
168.10176	4652.6
169.10049	26384.9
171.07965	5533.7
171.11641	85083.3
172.12027	19759.8
173.05923	4859.3
173.09601	16972.4
173.11818	5617.7
173.1322	136463.6
174.13565	13636.5
175.11185	7610.6
175.14786	154533.0
176.07016	8700.8
176.15089	7378.6
177.16342	15689.8
178.08588	22586.4
183.11642	31659.3
184.12155	7297.6
185.09637	6733.8
185.13214	49411.7
186.13582	14301.0
187.1114	89950.6
187.14783	70356.0
188.0699	34863.3
188.11646	4875.4
188.1516	15792.5
189.07524	4289.3
189.1275	44904.5
189.16362	54757.4
190.08583	15492.0
191.06996	47053.3
191.17876	19822.7
194.08093	4728.0
195.117	6470.1
197.13226	26322.9
199.11154	7907.7
199.14763	29613.3
200.07028	14660.5
201.12715	18244.8
201.16315	25434.4
202.08577	63537.0
203.07054	5700.7
203.14209	5825.7
203.17911	6444.3
204.06499	18914.6
205.06802	5655.4
205.12172	7262.7
206.08095	5549.6
209.13213	24013.9
210.1366	4871.0
211.11113	13867.9
211.14784	38281.1
212.15163	8500.5
213.12685	14170.8
213.16302	36280.7
214.08583	13306.7
214.16655	4414.9
215.1077	4702.3
215.14294	28257.6
215.17906	18875.0
216.04422	8408.7
216.06514	229456.5
216.0992	8805.5
217.049	42974.9
217.06886	13029.2
217.15857	32620.3
217.23169	3766.5
218.08015	14625.3
221.13132	6622.9
223.1479	19192.9
224.15196	4625.3
225.12776	6023.2
225.16333	38740.6
226.16748	8767.1
227.14301	15902.4
227.17899	86807.0
228.10155	6214.4
228.18333	20913.6
229.19467	549811.1
230.08221	6951.6
230.19818	61043.8
232.05978	22262.5
234.0757	22168.4
235.1478	8435.7
237.1268	5097.2
237.16315	24208.1
239.14238	17554.7
239.17937	46290.4
240.14664	4588.0
240.18343	5012.5
241.12231	6597.9
241.15871	18698.7
241.19478	38369.9
242.11736	5433.6
243.13876	28896.7
244.09613	8085.4
249.16193	12012.2
250.07159	5274.2
251.14273	5716.1
251.17912	8544.3
252.13945	5764.7
253.159	41681.1
253.19402	6820.1
254.11862	4778.9
254.16171	7325.4
255.1739	263777.2
255.20915	11599.1
256.13339	6410.9
256.17783	44853.0
257.11816	4694.8
257.18994	35362.8
258.11118	8407.3
259.11411	6310.3
263.17917	6044.7
264.18356	13802.9
265.19489	5616.3
266.20178	4632.6
267.17374	5777.1
267.21033	15975.6
269.18753	5690.4
269.22601	34055.7
272.16452	3961.5
273.18417	5029.0
277.19351	7171.2
279.1788	4905.5
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280.21521	14688.3
281.22556	123737.3
282.22922	30071.7
283.24176	29988.3
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291.2088	6662.2
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293.18762	5235.2
293.22458	8868.4
295.20752	9669.1
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296.16776	3981.5
296.21222	5243.7
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297.18442	4872.3
297.2218	13467.7
297.25708	64097.9
298.18094	4104.0
298.22775	8204.9
298.25909	8133.2
303.20947	8745.7
305.22473	51414.2
306.19702	4435.9
306.22821	29865.4
307.1319	4179.3
307.20398	8163.9
307.23932	20579.3
308.16864	4698.6
309.18372	26751.1
309.21811	7221.2
311.2363	468147.1
312.23923	58533.8
314.13776	18216.1
317.22452	4838.6
318.14987	4713.9
319.20358	6507.1
320.202	8497.3
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321.22089	17611.7
322.22394	6587.5
323.20105	6738.6
323.23615	139824.6
324.24014	43395.3
325.25159	29751.4
333.18375	5215.6
335.23602	23404.6
336.23859	7511.4
338.2114	82369.2
339.19614	6485.7
347.23529	41752.5
348.23575	5335.2
351.19086	4032.6
351.26862	6843.7
361.25299	23930.3
362.25946	167955.1
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363.2655	47500.0
377.27017	22232.1
378.20944	5285.1
379.18863	178902.0
380.19324	19225.5
388.26239	12891.1
394.20142	20354.8
396.21564	210408.5
397.21964	20098.4
401.24719	22572.3
404.22028	13637.4
406.27396	24086.1
407.26282	5893.0
420.21326	5194.4
421.21793	4730.9
422.22876	24868.6
423.2749	5608.3
424.24463	6504.1
426.24072	19712.2
427.22705	21691.7
435.19882	7556.6
444.25241	300442.9
445.2431	85068.5
446.24121	6051.8
462.26343	92799.3
463.26678	15218.1
467.29471	7906.0
469.30887	184994.9
470.31036	27408.3
484.31763	23969.1
485.30811	25797.6
486.33142	4863.1
494.30698	38420.0
495.29144	17399.9
502.33252	7033.3
511.30008	31595.9
512.31604	290235.7
513.30505	114097.5
514.30255	15898.6
529.31342	89111.9
529.4931	4178.7
530.32416	995980.6
531.32849	166720.0
531.39062	4456.9
533.61218	4357.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000042U
PEPMASS=530.347782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 135.0686; sirius atomic difference: 8C, 9H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000042U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042U
SCANS=3200
ADDUCT=[M+H]+
EXACTMASS=529.340482272365
FORMULA=N/A
SPLASH=splash10-001i-2911020000-1df1d12c280c47e6ad6d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05456	3068.0
57.03372	2971.5
57.0701	11031.4
62.98186	712.3
67.05421	3512.9
69.03354	3628.8
69.06991	5208.6
70.24519	4246.6
71.04919	871.0
71.08538	1684.7
71.46271	760.8
73.02835	3764.0
73.06429	762.1
79.05411	1561.6
81.06976	7247.3
83.04916	1046.4
83.08532	3976.1
85.02814	1640.7
85.06465	12051.3
85.57524	733.4
87.04417	914.7
87.08034	1026.9
89.05948	3053.4
91.05412	6569.6
93.06972	4354.7
95.08522	9129.8
97.06448	1531.4
97.1012	847.6
99.04375	1362.8
99.08003	977.7
105.06961	3627.8
107.049	13340.0
107.08527	4282.6
107.57285	674.5
109.06465	3960.4
109.10117	3807.2
111.0438	808.7
111.08028	8887.3
112.03857	698.8
115.03855	934.1
117.05429	1110.3
119.08518	1162.0
121.06461	2574.2
121.10059	1077.3
123.07995	1359.9
125.09612	2970.6
127.07511	7253.5
129.09061	1538.1
130.81955	610.3
133.10098	138044.9
134.06004	1104.8
134.10435	7147.0
135.08044	1353.0
135.11647	5739.3
136.0755	7618.7
136.12114	763.5
145.10141	1431.1
147.08032	5193.6
147.11646	2806.8
149.09589	31140.2
149.13348	791.1
150.09937	1398.4
152.07005	1183.7
153.09088	13648.2
159.11743	919.8
165.09053	1224.0
169.10123	776.5
171.10152	25232.5
171.11626	2736.3
173.13283	2668.1
175.14819	1328.8
180.06543	3604.4
182.08105	1104.5
187.14832	936.9
189.11179	32425.4
190.08594	1382.2
191.07019	4323.3
208.06003	8062.3
209.11455	794.7
212.09212	923.6
224.05495	770.1
225.16373	1005.0
226.07159	6677.9
227.18036	1243.9
229.19736	892.2
239.17854	918.5
253.1581	1361.6
255.17439	9549.7
256.17709	854.0
281.22565	5313.9
295.24207	6790.7
296.24374	886.7
296.71466	609.3
305.22607	4412.9
308.11276	1292.2
309.27869	14221.3
310.28152	1036.1
314.13779	4605.0
323.23642	15487.9
326.1232	5497.5
337.20123	6562.1
341.2327	837.9
351.17822	698.7
359.20578	1276.2
382.18509	2742.8
444.24738	826.0
462.26404	4276.2
463.26541	847.6
472.24698	973.4
483.38019	928.9
485.28656	7509.6
485.34515	880.1
489.29437	3265.2
493.71786	744.3
512.31659	2710.1
513.30383	1075.9
529.38379	4145.0
530.31445	1288.9
530.38013	31206.5
531.40063	55652.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000042V
PEPMASS=531.308365
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 136.0292; sirius atomic difference: 9C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000042V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042V
SCANS=3201
ADDUCT=[M+H]+
EXACTMASS=530.3010651
FORMULA=N/A
SPLASH=splash10-002r-0988310000-f6c7eee6a6c52682dc3e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.01762	156.0
85.03047	152.0
86.09702	140.0
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91.0548	136.0
91.41142	152.0
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96.08802	128.0
97.0281	184.0
97.06537	148.0
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105.06841	520.0
107.08376	364.0
108.0114	600.0
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110.10239	160.0
111.082	100.0
113.05759	176.0
116.07265	112.0
119.08086	216.0
120.08445	200.0
121.06424	244.0
121.10089	340.0
122.10702	172.0
123.08438	272.0
123.11751	220.0
124.04229	228.0
125.02009	144.0
125.06017	148.0
125.09803	148.0
125.95926	124.0
126.02218	4352.0
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128.01662	704.0
129.10992	128.0
131.0647	160.0
131.08459	212.0
132.01334	124.0
132.09482	124.0
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134.10445	212.0
134.19594	156.0
135.07967	220.0
135.11476	392.0
137.06685	136.0
137.09644	160.0
139.07477	104.0
141.013	232.0
143.08377	296.0
144.06325	112.0
144.09911	232.0
145.07736	128.0
145.10156	752.0
145.24051	128.0
146.10455	240.0
147.11816	548.0
148.11975	112.0
149.09566	260.0
149.13173	380.0
150.13882	140.0
151.04768	140.0
151.07216	128.0
151.11472	300.0
151.13336	144.0
152.10193	120.0
153.08344	156.0
153.12495	80.0
155.08698	132.0
157.10493	388.0
158.10663	148.0
159.07898	124.0
159.11726	632.0
160.11693	256.0
161.09494	124.0
161.13347	692.0
162.01346	152.0
162.10828	160.0
162.13562	108.0
163.00735	112.0
163.1113	856.0
163.14984	108.0
163.98128	140.0
164.15108	148.0
165.09106	104.0
165.12411	180.0
166.07169	144.0
166.12263	144.0
167.10558	116.0
167.38269	124.0
169.0993	232.0
171.09128	100.0
171.11505	204.0
172.04185	120.0
172.1124	124.0
173.132	744.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000042W
PEPMASS=531.30786
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 136.0287; sirius atomic difference: 4C, 8H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000042W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042W
SCANS=3202
ADDUCT=[M+H]+
EXACTMASS=530.30055958
FORMULA=N/A
SPLASH=splash10-03di-0897610000-8568a80df6b1498e4b55
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000042X
PEPMASS=532.293224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 137.014) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000042X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042X
SCANS=3203
ADDUCT=[M+H]+
EXACTMASS=531.28592423
FORMULA=N/A
SPLASH=splash10-01ri-0596300000-ae17ad48b4bb1c3e8ca7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000042Y
PEPMASS=532.291757
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 137.0126) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000042Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042Y
SCANS=3204
ADDUCT=[M+H]+
EXACTMASS=531.2844568300001
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000042Z
PEPMASS=532.292952
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 137.0138) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000042Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000042Z
SCANS=3205
ADDUCT=[M+H]+
EXACTMASS=531.28565209
FORMULA=N/A
SPLASH=splash10-004i-0795400000-d593de24aa2ee78a7d8d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=532.294147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 137.0149) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000430
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000430
SCANS=3206
ADDUCT=[M+H]+
EXACTMASS=531.28684707
FORMULA=N/A
SPLASH=splash10-01ti-1795420000-78c194f45b0a6673b482
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000431
PEPMASS=532.295298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 137.0161) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000431
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000431
SCANS=3207
ADDUCT=[M+H]+
EXACTMASS=531.28799758
FORMULA=N/A
SPLASH=splash10-0041-0675591000-18a7bea67be23ff547ac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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MSLEVEL=2
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 137.0239) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000432
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SCANS=3208
ADDUCT=[M+H]+
EXACTMASS=531.29583055
FORMULA=N/A
SPLASH=splash10-01ri-0798600000-385e8cf0abe06d91c220
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
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FILENAME=C23_library_final.mzXML
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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PEPMASS=539.367065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 144.0879; sirius atomic difference: 11C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000439
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000439
SCANS=3215
ADDUCT=[M+H]+
EXACTMASS=538.359765429688
FORMULA=N/A
SPLASH=splash10-00or-0895800000-e08474a103db41f3055a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
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END IONS

BEGIN IONS
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SMILES=N/A
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522.36566	2660.5
539.37335	121936.8
540.37622	24428.9
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BEGIN IONS
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 145.0561) [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000043C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043C
SCANS=3218
ADDUCT=[M+H]+
EXACTMASS=539.32802842
FORMULA=N/A
SPLASH=splash10-0zi0-0964030000-9385bd68d205ebd546a5
MS2_EXPLAINED_INTENSITY=N/A
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480.32135	80.0
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506.32016	126.0
507.19437	87.0
507.32361	77.0
522.31238	93.0
543.21326	87.0
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 146.0727; sirius atomic difference: 10C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000043D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043D
SCANS=3219
ADDUCT=[M+H]+
EXACTMASS=540.344576228013
FORMULA=N/A
SPLASH=splash10-000l-1940110000-e1af271b7e949f5d7378
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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157.1002	33282.4
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157.10394	23125.3
157.10582	10888.0
157.10768	1798.4
157.29253	2824.8
157.2944	5386.5
157.29626	6761.7
157.29814	5977.6
157.30002	3599.2
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159.0778	6634.9
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159.11028	10211.3
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159.11409	69438.6
159.116	105688.6
159.11789	102845.8
159.1198	65105.4
159.1217	30036.3
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161.13809	9781.1
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173.08989	1976.9
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173.13506	53080.6
173.13722	27410.2
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173.14154	3192.2
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175.12035	1991.6
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197.12422	5799.0
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197.12947	34822.5
197.1321	48504.6
197.13472	41367.1
197.13736	24764.9
197.13998	9356.0
197.14261	1551.9
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199.1403	7534.8
199.14297	22427.5
199.14565	39921.5
199.14832	54013.5
199.15097	44060.7
199.15364	25695.5
199.15631	8363.3
199.15897	910.6
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201.12178	7677.6
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201.1299	9925.3
201.1326	5247.2
201.15134	618.1
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201.15675	29066.3
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209.12918	11113.4
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217.16519	24365.9
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217.17126	2009.8
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217.19876	12973.7
217.2018	5286.3
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255.22458	1998.0
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265.2005	14588.1
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333.24554	3802.3
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341.22855	1837.9
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341.2644	3265.2
349.27869	4397.5
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349.29727	6011.6
349.30347	3044.6
351.24988	1986.6
351.2561	5918.9
351.26236	10503.2
351.26859	12253.7
351.27484	9649.6
351.2811	4784.4
355.24896	4117.2
355.25531	8762.9
355.26166	11288.2
355.26801	9848.4
355.27435	5785.7
355.2807	2093.3
391.31058	2270.9
391.3179	6597.6
391.32526	12277.6
391.33258	15784.9
391.33994	14531.2
391.34729	9434.9
391.35461	4032.0
399.24191	3734.2
399.24948	6406.9
399.25705	7543.5
399.26462	6418.3
399.27219	3915.1
401.29385	3410.3
401.30148	10773.3
401.30911	21016.0
401.31674	30884.0
401.32437	28666.2
401.332	17299.8
401.3396	6694.6
401.34723	182.8
407.29974	1400.0
407.30756	5027.8
407.31534	13317.6
407.32315	22597.8
407.33093	27873.0
407.33875	20571.8
407.34653	11315.3
407.35434	2674.6
419.28531	2810.7
419.29343	4060.6
419.30157	12757.9
419.30972	45763.8
419.31787	99954.1
419.32602	158410.9
419.33417	165476.8
419.34232	108886.5
419.35046	54061.5
419.35861	14436.3
419.36676	3486.0
421.2301	3683.2
421.23831	11595.7
421.24652	19977.2
421.25473	26125.3
421.26291	21137.4
421.27112	12254.3
421.27933	3952.4
421.28754	1949.7
425.25244	3291.5
425.26077	6477.1
425.2691	7613.0
425.2774	5688.7
425.28574	2342.1
437.24622	2163.1
437.25488	4163.0
437.26355	6887.9
437.27222	17523.5
437.28088	16215.9
437.28958	11988.8
437.29825	6561.0
437.30621	6971.4
437.31488	22210.9
437.32355	68543.5
437.33221	117553.1
437.34091	152359.8
437.34958	116911.3
437.35825	67520.3
437.36694	21563.5
437.37561	5028.1
437.38428	569.5
455.26022	2315.0
455.26944	5867.3
455.27866	8057.7
455.28784	7407.6
455.29706	4658.9
479.32028	1312.4
479.33023	4771.7
479.34018	9325.2
479.35016	18344.9
479.36011	14553.4
479.37006	8021.1
479.38	3115.7
481.24725	2879.0
481.25726	12284.8
481.2673	21970.8
481.27731	29676.8
481.28732	25743.0
481.29733	16718.8
481.30734	8278.9
481.31738	1670.0
497.24802	1562.2
497.25854	4274.7
497.26904	8293.1
497.27957	16772.4
497.2901	16294.8
497.30063	11011.2
497.31113	5551.2
497.32166	3517.7
497.33218	7452.0
497.34268	17104.8
497.35321	27679.5
497.36374	32001.5
497.37427	21820.4
497.3848	10714.9
497.39529	1903.2
500.30533	1688.1
500.31595	7682.8
500.32657	16799.8
500.33719	27054.1
500.34778	31808.1
500.3584	23138.8
500.36902	12718.8
500.37964	3432.7
505.29602	2242.1
505.30679	6124.5
505.31757	10446.2
505.32834	12462.8
505.33914	10742.5
505.34991	6537.9
505.36069	2581.5
511.30759	2197.8
511.31854	5709.7
511.3295	9534.3
511.34048	11209.2
511.35144	9605.0
511.36243	5806.2
511.37338	2113.9
523.28607	3151.6
523.29742	6567.4
523.30878	15951.8
523.32013	39770.5
523.33148	69483.6
523.34283	96549.9
523.35425	84887.8
523.3656	51376.2
523.37695	20227.1
523.38831	2625.4
541.26398	8810.2
541.27594	73471.8
541.2879	151476.5
541.29987	177767.5
541.31177	130030.0
541.32373	104062.1
541.33569	147078.8
541.34766	214990.3
541.35956	209254.2
541.37152	119570.1
541.38348	26116.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000043E
PEPMASS=541.352324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 146.0731; sirius atomic difference: 4C, 10H, 4N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000043E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043E
SCANS=3220
ADDUCT=[M+H]+
EXACTMASS=540.345024023653
FORMULA=N/A
SPLASH=splash10-0006-2941120000-67a39c0ac3f38a5e6211
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.15559	3150.6
51.15593	5063.0
51.15628	5635.5
51.15663	4643.5
51.15697	2831.2
54.7812	3753.5
54.78159	6321.0
54.78197	7252.8
54.78236	5914.1
54.78274	3289.7
55.05414	3141.1
55.05453	7698.7
55.05491	12103.7
55.0553	13222.0
55.05569	10175.9
55.05608	5195.9
55.05646	1370.0
57.06971	2677.4
57.07011	5913.5
57.07052	8113.0
57.07093	7463.1
57.07134	4372.8
58.1489	6678.9
58.14931	14256.2
58.14974	17447.9
58.15016	7532.1
58.15058	3062.1
58.151	398.6
60.14639	1424.2
60.14683	3161.7
60.14727	7565.5
60.14771	9765.5
60.14816	3674.9
60.14993	8534.6
60.15037	21214.2
60.15081	30136.0
60.15125	23609.4
60.1517	6548.1
60.15214	1327.9
67.05318	1683.4
67.0537	4646.9
67.05422	11591.0
67.05475	19002.0
67.05527	19992.1
67.05579	12948.3
67.0563	5046.1
67.05683	1677.8
69.03297	3453.0
69.03352	6042.1
69.03407	7409.1
69.03461	6621.0
69.03516	4179.8
69.06867	2382.6
69.06921	12864.8
69.06976	25135.3
69.0703	36581.7
69.07085	32183.8
69.0714	19921.8
69.07194	8989.2
69.07249	2063.5
71.04777	1793.5
71.04833	4352.3
71.0489	9886.0
71.04947	17201.2
71.05004	19230.8
71.05061	12787.3
71.05118	4759.4
71.05174	1482.6
79.05282	5492.0
79.05349	17858.8
79.05415	30760.3
79.05482	37795.4
79.05549	27811.0
79.05615	15536.5
79.05682	4797.5
79.05749	2316.3
81.0316	1288.9
81.0323	3958.5
81.03299	11225.4
81.03368	19164.0
81.03437	23050.9
81.03506	16904.7
81.03575	9335.0
81.03645	2618.7
81.0675	1931.7
81.06819	12647.2
81.06888	50359.5
81.06957	98259.2
81.07027	144646.9
81.07096	131395.7
81.07165	81477.0
81.07234	35835.3
81.07304	10679.2
81.07373	3411.0
81.07442	1301.3
83.04728	4685.1
83.048	22226.4
83.04871	47498.9
83.04943	74141.8
83.05016	72674.1
83.05087	46315.5
83.05159	21651.6
83.05231	6215.5
83.05302	2645.6
83.08397	1801.0
83.08469	5692.7
83.0854	15165.0
83.08612	22585.8
83.08685	20413.3
83.08756	11968.8
83.08828	4409.0
83.089	1773.3
85.06329	1714.9
85.06403	5041.2
85.06477	8609.3
85.06552	9745.5
85.06626	7452.0
85.06701	3496.1
91.05219	1670.4
91.05301	4844.3
91.05383	11724.4
91.05466	18352.6
91.05548	17297.8
91.0563	8011.9
91.05713	3348.5
93.06705	1282.2
93.06791	8750.1
93.06876	27908.6
93.06961	48204.8
93.07047	61914.2
93.07131	47545.7
93.07217	27588.4
93.07302	9093.6
93.07387	2154.0
95.04581	1056.6
95.04668	11224.3
95.04757	45944.7
95.04845	91374.6
95.04932	136416.3
95.0502	126065.5
95.05109	78938.9
95.05196	35419.8
95.05284	10754.4
95.05372	4610.9
95.0546	3992.8
95.05556	10169.7
95.05643	2188.4
95.08264	9708.5
95.08352	52487.0
95.0844	134804.7
95.08527	223358.8
95.08616	257286.7
95.08704	182561.1
95.08791	100352.2
95.0888	33957.6
95.08968	11957.5
95.09055	5053.2
95.09143	221.6
97.06104	158.5
97.06194	5878.8
97.06285	29506.0
97.06376	67067.2
97.06467	107210.5
97.06557	111698.5
97.06648	74036.2
97.06739	37239.1
97.06829	12205.6
97.0692	5144.2
97.07011	3182.5
97.09933	3875.0
97.10024	9422.9
97.10115	14383.5
97.10206	15125.3
97.10297	11148.3
97.10387	5537.3
97.10477	1882.2
99.07864	3133.2
99.07957	7992.8
99.08051	12789.7
99.08144	14141.8
99.08237	11039.1
99.08331	5869.4
99.08425	1897.7
105.06653	2349.3
105.06755	15705.1
105.06857	32057.4
105.06959	47909.3
105.07061	43663.9
105.07163	27376.4
105.07265	12738.4
105.07368	4967.8
105.0747	1882.2
107.04581	1976.7
107.04687	4730.7
107.04792	8683.1
107.04897	17167.9
107.05002	18280.3
107.05107	9120.2
107.05212	4903.1
107.05317	1770.5
107.08138	1921.3
107.08243	14036.2
107.08348	54968.6
107.08453	105400.2
107.08558	152873.7
107.08663	136103.2
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107.08874	36416.2
107.08978	11698.8
107.09084	4755.3
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109.06371	13190.8
109.06479	21295.2
109.06586	21209.4
109.06695	13749.7
109.06803	4297.9
109.06911	1165.4
109.09595	1157.0
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109.0992	85148.6
109.10028	154449.5
109.10136	211623.3
109.10244	174665.5
109.10352	104995.3
109.1046	40701.1
109.10568	13576.6
109.10677	6603.5
109.10784	4877.9
109.1091	11013.9
109.11018	746.5
111.07698	2268.3
111.07809	5985.7
111.0792	14443.0
111.08031	23428.5
111.08143	24611.2
111.08253	15846.5
111.08365	7441.6
111.08475	2729.0
111.11364	1471.0
111.11475	4291.5
111.11586	10862.1
111.11697	17295.6
111.11808	17079.5
111.11919	8259.7
111.12031	3812.1
111.12141	1112.4
113.09289	1787.3
113.09402	5501.1
113.09517	10219.8
113.09631	12876.3
113.09745	11530.1
113.09859	7265.0
113.09973	3105.7
117.15804	3381.3
117.15925	5429.8
117.16045	6323.5
117.16165	5380.4
117.16286	3136.1
119.08055	1342.8
119.08179	11580.7
119.08302	45567.9
119.08425	85585.6
119.08549	121370.9
119.08672	104181.5
119.08795	63199.0
119.08918	25850.4
119.09042	7813.1
119.09165	2936.4
121.06136	1656.3
121.06263	5183.4
121.06389	10258.8
121.06516	13872.1
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121.06768	9106.9
121.06895	4049.7
121.09529	760.0
121.09656	8858.4
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121.10035	203833.5
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121.10288	175741.4
121.10414	98137.6
121.10541	32332.3
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123.07979	70370.4
123.08108	74280.4
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123.12	24023.6
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125.09142	2308.6
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133.06155	6468.5
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137.1378	4455.6
137.13933	9.9
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143.08293	7530.7
143.08456	12308.8
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143.09105	2244.5
143.10403	4257.7
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145.10387	59318.9
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147.08243	10685.9
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161.08932	1357.7
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161.0932	11132.3
161.09514	18477.7
161.09709	19951.3
161.09903	12944.6
161.10097	5439.7
161.10291	2020.1
161.12378	284.5
161.12572	6693.3
161.12766	32580.3
161.12961	69105.2
161.13155	107520.2
161.13348	105442.7
161.13542	67833.6
161.13736	32872.1
161.1393	10895.1
161.14124	4259.0
161.14319	1542.1
163.10568	3256.6
163.10765	12088.0
163.10963	22705.7
163.1116	31715.8
163.11359	26506.9
163.11555	15802.8
163.11754	6193.8
163.11951	2042.8
163.1407	2360.8
163.14268	16612.8
163.14465	41466.5
163.14664	68309.3
163.14861	76064.1
163.15059	52891.7
163.15257	28661.4
163.15454	9701.5
163.15652	2820.8
164.33578	3880.2
164.33778	5715.0
164.33978	6582.3
164.34178	6156.6
164.34378	4536.4
165.08775	4075.8
165.08975	7169.0
165.09177	7841.6
165.09378	5638.8
165.09579	2415.4
165.12196	2685.1
165.12398	6252.1
165.12598	10086.8
165.12799	17869.2
165.13	9831.9
165.13202	5815.2
165.13403	2194.7
169.09489	1472.9
169.09698	8562.3
169.09908	17061.3
169.10115	24758.6
169.10324	21426.1
169.10533	12769.4
169.10741	4664.3
169.1095	2001.8
171.11053	6718.5
171.11266	24454.5
171.11478	43079.6
171.1169	55562.1
171.11903	42620.7
171.12115	24808.7
171.12328	8499.9
171.1254	3003.5
173.08986	3584.5
173.09201	8555.9
173.09418	14116.4
173.09634	16958.2
173.0985	15152.0
173.10066	9926.5
173.10281	4544.9
173.12402	1991.4
173.12619	11912.2
173.12836	37771.4
173.13051	64730.7
173.13268	81956.7
173.13483	62010.4
173.13699	35574.0
173.13916	11900.8
173.14131	3166.7
175.10469	2165.3
175.10689	12270.8
175.10909	23919.8
175.11128	34192.6
175.11348	29266.3
175.11568	18164.7
175.11789	7785.9
175.12009	1757.5
175.1402	3763.2
175.1424	21816.9
175.14461	51941.9
175.1468	84151.3
175.149	90483.0
175.1512	60966.9
175.1534	31539.0
175.15559	9334.1
175.15779	2685.0
177.12067	3295.9
177.12291	14598.3
177.12514	28316.4
177.12738	40418.8
177.12961	33928.7
177.13185	19957.4
177.13409	6893.1
177.13632	1549.5
177.15578	1374.1
177.15802	11138.4
177.16026	25342.6
177.16249	40294.2
177.16473	41097.8
177.16696	26912.1
177.1692	13340.7
177.17145	4070.7
177.17368	2222.7
179.10257	3911.8
179.10484	6660.0
179.10712	7702.4
179.10939	6067.6
179.11166	2885.7
179.13441	1655.3
179.13669	4535.5
179.13896	11869.4
179.14124	19578.0
179.14351	22466.3
179.14578	16005.2
179.14806	8437.7
179.15033	2531.4
183.10892	523.4
183.11127	5353.7
183.11362	14225.1
183.11597	23601.5
183.11832	25874.4
183.12067	17367.9
183.12302	8674.4
183.12537	2446.4
185.12277	831.7
185.12515	6803.3
185.12755	25762.8
185.12994	46929.3
185.13232	64011.3
185.13472	51903.0
185.1371	30543.0
185.1395	11017.8
185.14189	3021.4
187.10536	2772.8
187.10779	6900.3
187.11021	15819.9
187.11264	18517.6
187.11507	12850.3
187.11749	4424.5
187.11992	1135.5
187.13872	3940.5
187.14114	31250.2
187.14357	90100.6
187.146	152764.7
187.14844	181909.4
187.15086	131318.6
187.15329	73261.5
187.15572	25289.0
187.15814	10135.2
187.16057	5847.5
187.16301	3306.9
189.10718	4078.7
189.10965	5946.5
189.11211	7120.0
189.11458	6536.9
189.11705	1446.3
189.11926	3270.0
189.12173	13514.9
189.12421	27690.9
189.12666	42953.2
189.12914	39499.2
189.13161	24915.1
189.13408	11881.0
189.13654	4011.8
189.13901	1718.1
189.15111	1698.5
189.15358	4601.9
189.15604	29524.4
189.15851	106409.1
189.16098	192525.1
189.16345	263554.4
189.16591	217241.4
189.16838	130343.4
189.17085	50609.9
189.17332	16598.9
189.17578	7160.6
189.17825	4363.0
189.1812	12578.3
189.18367	22.7
191.1012	3761.7
191.1037	8089.3
191.10622	11230.6
191.10872	11078.9
191.11122	7841.2
191.11372	3778.6
191.13879	3257.7
191.1413	7396.0
191.1438	9632.6
191.14632	7916.8
191.14882	4184.2
191.16841	732.0
191.17091	16962.4
191.17342	74617.8
191.17593	150692.0
191.17844	227738.7
191.18094	215071.2
191.18346	136193.6
191.18596	63676.9
191.18846	20420.6
191.19098	7930.5
191.19348	4537.3
191.19598	893.8
193.11684	5443.5
193.11938	10449.2
193.12192	13888.8
193.12447	13412.7
193.12701	9515.4
193.12956	4853.8
193.15248	2000.2
193.15503	6047.8
193.15756	10070.9
193.16011	11265.1
193.16266	8785.0
193.16521	4542.8
197.12329	4103.8
197.12592	22335.3
197.12854	46910.0
197.13116	72685.8
197.1338	70738.3
197.13643	45366.6
197.13905	21991.9
197.14168	6791.7
197.1443	1915.1
199.10513	3215.9
199.10779	7164.3
199.11046	9543.2
199.11313	8463.1
199.11578	4993.5
199.13686	1255.6
199.13953	6924.7
199.1422	26503.2
199.14487	50791.2
199.14752	73987.5
199.15019	65335.4
199.15286	39565.8
199.15552	16046.8
199.15819	4465.9
199.16086	2098.2
201.11903	2817.8
201.12173	7554.5
201.12445	15805.9
201.12715	23214.0
201.12985	21627.5
201.13257	14693.8
201.13527	5764.9
201.13797	2573.3
201.15372	3471.5
201.15643	21786.1
201.15913	54698.6
201.16185	90183.5
201.16455	100311.9
201.16725	69134.2
201.16997	36829.5
201.17267	11748.6
201.17537	4048.5
201.17809	2230.6
203.13351	1927.0
203.13626	5707.3
203.13901	14245.5
203.14175	22421.2
203.1445	23194.1
203.14725	16547.9
203.14999	7214.2
203.15274	66.2
203.16864	3238.9
203.17139	20786.0
203.17413	64634.4
203.1769	110142.4
203.17964	137303.9
203.18239	102861.5
203.18513	58790.6
203.18788	20042.1
203.19063	6477.5
203.19337	2102.6
205.11702	4158.5
205.1198	6562.4
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205.18671	2724.8
205.18948	6596.5
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205.19785	15257.7
205.20064	6435.4
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209.12914	5535.2
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209.14061	4616.9
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211.13995	13348.3
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211.15741	11484.3
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213.15894	42371.0
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213.16779	44519.4
213.17075	22092.9
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213.17665	2755.4
215.13026	444.4
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215.13625	36903.4
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215.17369	32698.5
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217.19092	27173.1
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219.17053	11457.2
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237.15672	6499.8
237.16019	11891.8
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241.19154	11042.7
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241.20221	6720.5
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243.17581	27461.3
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245.17729	2513.9
245.18094	4407.4
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245.19551	14701.5
245.19914	5685.6
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247.16617	86907.1
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247.17354	77762.2
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247.18091	13686.9
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247.18829	1794.3
251.16982	2952.6
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251.18114	17338.6
251.18492	9292.7
251.18869	5129.1
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253.18309	2411.6
253.1869	10450.1
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253.19455	27434.1
253.19838	23532.8
253.20219	14153.2
253.20602	5477.1
253.20984	2003.9
255.16266	3006.7
255.16653	7874.6
255.17039	13565.1
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255.18587	2972.6
255.2052	4220.9
255.20906	7778.1
255.21294	9266.9
255.2168	7351.8
255.22067	3600.0
257.17728	1941.3
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257.18509	20159.6
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257.19293	33501.1
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257.22424	15227.8
257.22815	15353.5
257.23206	10906.1
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261.17874	4685.9
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263.16794	2980.8
263.172	7136.1
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263.18817	5549.6
265.18405	2050.5
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265.20862	1565.3
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267.20685	21146.1
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269.21936	8084.5
269.22354	14990.2
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269.23611	5115.5
269.24033	1592.4
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273.17609	5053.6
273.18036	9621.3
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273.18893	10993.2
273.19321	6816.5
273.19751	2646.0
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275.22144	2928.0
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277.19016	6871.7
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277.19891	7534.6
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279.19717	2905.9
279.2016	6316.6
279.20602	9855.7
279.21045	11338.2
279.21487	9473.1
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281.19479	14783.9
281.19928	9950.4
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281.22162	13647.7
281.2261	19837.1
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281.23505	9279.8
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282.6947	3247.3
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282.70374	7914.8
282.70822	6997.2
282.71274	4162.9
283.19131	923.4
283.19583	9643.7
283.20035	20716.4
283.20486	31998.8
283.20938	29713.6
283.21393	18436.5
283.21844	8667.5
283.22296	2893.5
283.22748	2977.0
283.23199	8619.0
283.23651	16302.5
283.24106	23084.4
283.24557	20629.3
283.25009	12124.0
283.25461	4611.2
283.25912	1684.1
285.20459	708.2
285.20917	9405.1
285.21375	27531.9
285.21832	47502.0
285.22287	57627.0
285.22745	41704.3
285.23203	23534.4
285.23657	7639.6
285.24115	3011.1
285.24573	4731.2
285.25031	11655.1
285.25485	19388.0
285.25943	22634.6
285.26401	16631.2
285.26859	8047.6
285.27313	3027.4
289.20746	5530.7
289.21213	9700.4
289.2168	11448.6
289.22147	9496.5
289.22614	5372.4
291.2005	2990.4
291.2052	7001.8
291.20993	9923.0
291.21463	9264.1
291.21936	5502.7
293.16183	2978.6
293.1666	7666.0
293.17136	13231.9
293.17612	15495.1
293.18088	12757.4
293.18564	7223.6
293.1904	2579.9
295.19125	2036.8
295.19608	4977.4
295.20087	8491.5
295.20569	10584.5
295.21051	11267.1
295.2153	5814.2
295.22012	1538.4
295.22495	1935.6
295.22974	7634.7
295.23456	18120.7
295.23938	29602.4
295.24417	34018.5
295.24899	24056.4
295.25381	12823.6
295.25861	3359.8
297.20282	737.8
297.20767	8956.7
297.21255	32411.5
297.21741	57048.0
297.22226	74093.4
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437.33987	253946.5
437.34854	216032.5
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449.29327	4688.5
449.30231	8121.6
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449.32941	3061.3
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465.2821	8816.0
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465.31067	21222.4
465.32019	12867.7
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467.29742	4756.6
467.30701	8632.0
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467.33575	5420.4
479.31705	1908.6
479.32703	13655.4
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479.34692	45240.3
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497.40347	5635.3
497.414	1968.4
505.29593	1047.5
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505.31747	16881.5
505.32825	27316.4
505.33902	28663.9
505.34979	18725.1
505.3606	9118.6
505.37137	2145.2
523.29089	2589.3
523.30225	25042.5
523.3136	111419.7
523.32495	240408.7
523.3363	378328.1
523.34766	384134.8
523.35901	252106.7
523.37036	126901.4
523.38171	42154.3
523.39307	18126.8
523.40442	12670.3
523.41577	7244.7
523.42719	5205.1
523.43854	17.9
541.29956	14159.8
541.31152	63270.8
541.32349	199699.1
541.33545	411583.2
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541.35931	677709.5
541.37128	462457.5
541.38324	247436.2
541.3952	82314.0
541.4071	23028.7
541.41907	3059.5
END IONS

BEGIN IONS
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PEPMASS=541.861023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 146.5818; sirius atomic difference: -5C, -24H, 3Br, 3N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000043F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043F
SCANS=3221
ADDUCT=[M+H]+
EXACTMASS=540.853722949219
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics micrOTOF series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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370.62625	20.0
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783.57184	25.0
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785.75458	13.0
802.44965	22.0
832.51038	33.0
908.34546	12.0
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1044.65063	22.0
1045.69202	39.0
1063.62317	18.0
1085.55774	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000043G
PEPMASS=545.331933
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000043G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043G
SCANS=3222
ADDUCT=[M+H]+
EXACTMASS=544.32463323
FORMULA=N/A
SPLASH=splash10-00ba-0469470000-07401e6b05c7a674ba6f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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INCHI=N/A
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SCANS=3223
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BEGIN IONS
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PEPMASS=546.310688
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 151.0315; sirius atomic difference: 8C, 1H, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000043I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043I
SCANS=3224
ADDUCT=[M+H]+
EXACTMASS=545.303387792761
FORMULA=N/A
SPLASH=splash10-0a4i-1933100000-fe529a5b65cf0f369c15
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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238.0753	3565.7
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492.27792	10545.3
493.28052	1916.2
494.25433	1452.5
507.04214	1475.8
507.81747	1423.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000043J
PEPMASS=546.379108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 151.0999; sirius atomic difference: 9C, 13H, 1N, 1O; buddy atomic difference: 9C, 13H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000043J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043J
SCANS=3225
ADDUCT=[M+H]+
EXACTMASS=545.37180794
FORMULA=N/A
SPLASH=splash10-004l-0961280000-9eb27088a20c9771cefd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000043K
PEPMASS=547.292737
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 152.0135; sirius atomic difference: -1C, 4H, 8N, 1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000043K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043K
SCANS=3226
ADDUCT=[M+H]+
EXACTMASS=546.28543671
FORMULA=N/A
SPLASH=splash10-0udj-0396400000-873886f2076ebe82d7dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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293.2254	6701.5
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295.24039	7479.7
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297.189	3630.5
297.22086	16443.6
298.10867	20043.2
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300.18597	4088.3
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309.18555	7050.4
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310.11212	15717.1
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318.19849	3573.5
321.22076	4845.5
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333.22073	264303.8
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376.15878	4254.5
387.2597	4131.8
390.17346	4302.1
434.1958	4079.2
458.23639	31208.0
476.24533	19583.0
494.25385	5737.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000043P
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MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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511.25528	2272.6
512.26959	6020.0
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530.27869	3864.9
533.10388	1336.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000043Q
PEPMASS=547.306008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB0000000043Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043Q
SCANS=3232
ADDUCT=[M+H]+
EXACTMASS=546.298707788639
FORMULA=N/A
SPLASH=splash10-076r-1910000000-27cc38e5dbdc077fa63c
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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118.30125	1225.4
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120.08097	113867.4
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512.2691	5532.5
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549.23444	1398.9
END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043R
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EXACTMASS=546.298733391188
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SPLASH=splash10-0059-1973500000-a4e0bede6b41300e14e8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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171.11656	3116.9
185.13239	1857.4
187.14761	2108.0
195.11639	2373.7
197.08095	17508.8
197.13248	2369.4
198.08437	3419.4
199.14847	2206.4
201.16451	1262.4
208.06412	1399.6
209.13249	2045.1
211.14833	2731.8
213.16348	3673.5
215.14267	1791.8
223.14723	1309.5
225.12723	4421.8
225.16319	1688.7
239.17931	1239.8
251.17865	1610.0
253.1942	3355.6
255.2104	3256.8
281.2262	17642.4
282.22922	5891.2
282.55142	1353.1
305.22577	7448.9
307.24191	3522.8
319.24158	1695.4
323.237	2306.1
333.22125	4236.6
334.2243	2174.3
337.25107	2452.4
351.23203	2147.2
424.39282	1363.7
426.63037	1382.3
434.3266	1692.2
458.23538	3726.5
462.26703	2424.4
476.24564	12778.1
477.24826	4057.4
478.25989	4185.3
478.97894	1271.4
482.6893	1240.6
494.25412	3005.1
495.26062	1656.8
496.27097	1148.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000043S
PEPMASS=548.286621
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 153.0074) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000043S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043S
SCANS=3234
ADDUCT=[M+H]+
EXACTMASS=547.27932109375
FORMULA=N/A
SPLASH=splash10-004i-1961000000-d362ebf540516836a675
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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54.87171	1929.8
55.05494	12636.5
64.4267	2040.0
67.05486	13266.2
69.07047	9420.6
70.06584	11100.4
71.86244	2198.3
72.08133	2092.8
74.07173	2706.5
79.05468	8978.9
81.07049	26722.8
82.22285	1979.8
83.0496	7673.1
83.08602	8862.4
84.08125	4999.5
85.06526	16968.0
86.06836	2391.9
86.09685	6996.8
91.05451	10332.6
93.07023	28336.7
94.07348	3549.6
95.04951	3161.8
95.08591	38355.8
96.08952	3154.5
97.06515	6086.3
99.04433	4467.7
100.15166	2250.5
101.05996	3923.1
105.0701	24099.6
107.08573	32120.4
108.01183	13745.8
108.78089	2511.4
109.06487	6388.2
109.10133	11601.2
110.10486	2477.3
111.08092	18699.5
114.06637	3297.7
115.05454	2370.0
117.0701	5431.3
119.08569	23546.6
120.08907	4186.8
121.06479	6307.5
121.10132	17456.5
122.10435	2866.7
123.08044	16522.8
123.1163	2258.5
125.09601	5379.5
126.02199	335410.8
126.09131	3129.1
127.02571	4623.1
128.01797	2134.7
129.06979	7465.9
131.08554	20285.2
131.93474	2319.8
133.06502	3485.7
133.10129	20716.1
135.07999	5126.7
135.11697	5642.6
137.09612	4665.6
139.0753	9530.3
143.08531	25778.4
144.0889	3494.6
145.1012	35995.8
147.08063	5053.8
147.11684	20258.8
149.09613	4509.4
151.11148	3162.4
154.08617	6017.0
155.08534	18955.3
157.101	39418.5
158.10434	4242.2
159.08076	5789.3
159.11679	29494.1
161.09595	8664.5
161.13263	5971.4
163.11154	9477.6
164.11542	5130.0
167.08588	2461.2
169.101	25308.5
171.11673	28365.7
173.09598	8566.1
173.13185	13380.6
175.11201	6993.0
178.05106	2630.2
180.03271	3078.8
181.10115	10491.6
183.1167	38968.1
184.07275	2587.4
184.12126	3148.9
185.13222	19324.8
186.13669	3027.8
187.11131	10973.7
187.14821	7609.9
189.12753	5762.6
191.10738	2379.5
193.10123	5730.3
195.11659	29429.0
196.02776	4272.5
196.12126	4916.6
197.13206	28731.6
198.13654	3319.3
199.11093	6409.8
199.1483	31613.6
200.15089	4060.7
201.12718	5385.6
201.16342	8873.3
206.04877	3526.6
207.11717	11722.5
208.06355	62841.5
208.12259	3313.3
209.06686	6085.6
209.13226	43145.4
210.13597	11866.7
211.11301	4354.2
211.1481	24947.0
213.1277	19875.0
213.16292	17426.5
215.14267	7347.7
215.17975	11176.4
216.14626	2569.4
218.04845	2847.1
220.06241	4065.3
221.13254	10408.4
222.08028	3508.1
223.11177	8864.4
223.14784	28896.3
224.15134	8354.8
225.12854	19532.3
225.16339	52784.6
226.1312	4938.3
226.16698	5630.1
227.14284	26200.8
227.17886	5318.4
228.14543	4028.9
229.15845	6312.7
231.13689	3069.4
231.1748	4666.1
233.13225	3334.9
234.07918	3806.7
235.14766	16956.4
236.05989	6452.5
236.15349	3139.4
237.12712	4725.0
237.16385	13600.4
238.16731	4172.9
239.14259	15228.6
239.17912	2823.4
241.15796	13791.4
242.16165	2993.3
243.1376	7169.8
243.17351	5002.3
247.14786	7551.3
248.09428	7508.6
248.15286	3417.1
249.12642	2639.9
249.16428	16575.7
250.16931	7302.0
251.14291	8880.4
251.17915	11972.5
253.15843	8787.4
253.19482	24200.1
255.17409	3838.3
259.14853	5716.8
261.16299	2800.3
263.17941	9543.6
264.18372	4660.5
265.15778	2945.6
265.19348	5451.1
266.16092	2830.3
267.17416	5299.3
271.1709	3549.6
271.20599	4238.0
273.16318	4347.5
274.16708	3667.6
275.17844	12099.4
277.15784	6599.1
277.19601	3472.0
278.16003	3405.4
279.17551	4719.1
279.2081	2696.3
281.19122	4582.8
281.22635	14087.0
289.19376	6916.6
291.1734	9391.0
291.21033	19225.5
292.17834	3667.7
292.2131	3293.2
293.18961	10971.1
297.85416	3002.4
300.18951	2571.7
305.2247	11282.8
306.22964	5959.4
309.18726	2829.2
309.22141	7369.7
315.21048	17736.3
316.21405	9486.7
323.23691	8814.6
324.24023	4950.8
333.22046	31414.2
334.22479	13960.8
341.24869	3316.9
351.2327	23209.9
352.23438	15982.1
369.24243	6351.0
370.24475	4063.5
371.45764	2664.9
458.23737	5047.4
493.5	2756.0
551.24792	2561.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000043T
PEPMASS=548.289048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 153.0098) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000043T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043T
SCANS=3235
ADDUCT=[M+H]+
EXACTMASS=547.281748160929
FORMULA=N/A
SPLASH=splash10-004i-1774910000-722138f9c8eccbefa6e2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07069	6785.2
83.76239	2778.4
85.06537	2960.1
87.65617	2671.6
88.68006	2611.1
92.09766	2869.1
93.07007	2938.3
93.16632	3335.4
95.08664	7635.0
105.07076	4040.3
107.0862	4351.8
108.61233	4211.2
109.10166	5099.4
116.07089	3937.5
119.08633	6207.0
126.02212	59126.9
131.08545	3943.8
133.1017	4370.8
135.11754	3130.0
143.08623	3833.5
145.10176	6191.1
147.11656	5043.0
157.10229	4174.3
159.11703	9371.8
163.11147	3051.9
171.11674	3860.1
173.13286	3889.8
175.11151	4143.7
183.11703	4729.3
187.14824	5055.1
196.02802	4359.9
197.13377	6010.0
199.14934	9911.1
201.16379	5986.4
208.06462	8701.3
209.13309	6364.1
211.14821	6502.2
213.12869	6163.8
213.16467	7260.7
214.06383	3124.3
215.14381	5332.3
220.06538	7575.5
222.07993	11796.3
223.14917	6219.3
225.16489	8231.0
227.181	9165.5
229.19504	5606.0
231.13593	3386.7
241.15965	3795.2
243.13734	3273.5
248.09616	9482.0
249.16533	4164.9
251.18102	7289.3
253.19556	6782.6
271.20691	5600.4
281.22656	14230.5
289.21805	3701.8
291.21176	13000.3
299.23669	3968.9
305.22672	7480.3
309.22079	19922.7
323.23758	13597.0
325.2529	6784.1
327.23166	3217.1
333.22101	23012.1
340.15991	3965.2
351.23279	29358.6
369.24075	5445.4
434.2359	21009.4
447.84064	3327.8
448.25171	29278.8
450.26871	29069.1
452.24954	6506.4
458.23694	17485.8
476.24734	58131.0
476.30997	4479.2
479.23337	4982.7
494.25806	33736.4
497.24164	3715.9
512.26996	25398.5
527.54388	3269.5
530.27899	8397.2
548.35583	3972.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000043U
PEPMASS=548.291348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 153.0121; sirius atomic difference: 2C, -1H, 7N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000043U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043U
SCANS=3236
ADDUCT=[M+H]+
EXACTMASS=547.2840477937921
FORMULA=N/A
SPLASH=splash10-0ufr-0493300000-64a1b82b66d3696400b4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07021	4081.3
84.08081	2837.2
84.51577	2607.7
86.09676	5409.5
95.08575	3166.9
107.08613	4416.6
109.45964	2870.0
117.32749	2667.8
119.08545	3582.5
121.10129	3594.4
126.02206	38158.5
133.10107	6186.5
143.08496	3593.1
145.10117	3884.9
147.11719	3884.9
157.10194	4481.6
159.11676	5818.3
183.11676	5256.0
193.87328	3109.3
196.02765	18968.2
197.13278	4956.5
206.11774	3417.7
208.06425	5818.5
209.13246	6551.9
211.1483	8390.2
223.14862	7748.7
224.05864	6272.7
251.17973	40457.3
253.19565	37953.4
269.19022	35046.2
270.65683	3259.2
271.18097	2938.6
271.20538	15660.1
281.22672	7904.5
287.20139	8181.4
291.17648	4104.3
291.2113	12270.0
299.13565	3120.4
299.23792	9804.6
305.22729	4230.4
309.22253	7633.5
315.21005	7293.7
323.23697	5260.2
333.22171	28956.3
351.2334	17050.0
369.24384	7606.9
426.55505	3373.5
458.23599	20999.8
476.24722	31559.4
494.25656	22234.9
512.26971	7402.5
548.27203	6432.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000043V
PEPMASS=548.325226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 153.046; sirius atomic difference: 7C, 7H, 1N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000043V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043V
SCANS=3237
ADDUCT=[M+H]+
EXACTMASS=547.317926240321
FORMULA=N/A
SPLASH=splash10-0hi2-1798000000-7b3f0db51bb22ece41fd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.24242	1866.6
81.07008	16942.3
83.08581	5915.5
85.065	6370.0
93.06996	6169.9
93.44092	1770.0
95.08572	9355.2
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104.06416	1995.5
105.06994	5963.7
107.08567	18276.7
109.10119	14633.9
113.09615	3246.9
115.07582	2117.7
119.08566	6905.8
121.1013	8876.2
123.11626	4063.9
125.09631	15794.6
129.06966	4844.8
131.07608	1956.9
131.08553	7935.9
133.10107	3756.4
135.1167	5115.8
141.0909	4472.8
143.08556	6810.0
143.10667	7807.3
145.10126	15013.7
147.11676	7952.4
149.13303	5706.4
155.08572	2619.5
157.1015	7060.6
159.11685	15555.7
161.13277	6024.1
163.1481	2609.4
169.1012	14854.8
171.11731	14054.2
173.13261	4410.8
181.10161	2738.5
183.11691	8896.0
185.13272	8153.6
187.14787	5235.3
189.16289	2225.7
197.13252	11014.3
199.14789	9328.1
201.16417	6749.1
203.17995	2032.3
209.13281	9198.5
211.1481	27173.2
211.16562	3251.0
213.1635	6716.2
215.14345	7775.9
215.17902	4220.0
223.14865	12911.3
225.16379	8300.1
227.17886	8507.2
237.16417	2749.4
239.1808	3194.1
241.19533	5638.6
243.17198	3036.4
249.16356	2871.4
251.17921	22821.2
252.18773	2676.0
253.19505	53559.5
255.21127	25398.6
263.18048	2285.7
265.19397	5549.5
267.21185	5231.8
269.19025	8802.2
271.20538	11020.5
279.21078	16948.8
281.22781	11225.3
291.21252	3704.7
293.22534	2475.6
295.24118	3438.8
297.22217	29668.1
305.22659	9330.6
311.23608	4175.1
315.23209	40078.8
319.24164	5004.6
321.25693	7436.1
323.2377	4945.4
323.27386	8515.2
333.24127	11612.5
337.25208	3134.1
339.2681	8889.8
341.28094	2723.6
355.26593	2280.5
357.28	3257.3
361.28925	31659.2
363.71472	2755.5
379.29984	98062.3
385.17447	2207.7
397.30988	68716.4
415.32056	29879.2
468.36975	3911.7
548.3584	2756.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000043W
PEPMASS=548.324913
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 153.0457; sirius atomic difference: 7C, 7H, 1N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000043W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043W
SCANS=3238
ADDUCT=[M+H]+
EXACTMASS=547.317612561113
FORMULA=N/A
SPLASH=splash10-052b-2953000000-6887b57792ca218f3100
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.21413	2263.3
53.45693	2357.9
55.05301	2044.1
55.05501	20776.0
57.03418	6175.0
57.07055	5878.8
57.35915	2249.5
67.05488	52747.6
69.03406	3817.9
69.07047	60406.1
71.04957	9306.8
71.0859	6014.2
79.05474	23579.6
81.07041	185659.4
81.07439	1959.3
83.04961	5517.5
83.08604	36931.1
83.09085	4287.7
85.06516	14562.8
86.09666	6262.0
89.83517	2247.0
91.05479	14384.1
93.07028	74352.7
95.04929	4555.7
95.08591	129396.8
97.06518	20924.7
97.10148	18387.1
99.08064	10864.6
104.10735	6470.6
105.07023	78107.0
105.87769	2716.6
107.04923	5838.8
107.07845	3757.8
107.08577	123934.0
109.06499	10512.6
109.10143	320996.2
111.0807	6684.5
111.1171	10190.2
113.09644	4023.3
117.06998	10236.4
119.08566	96868.7
121.06518	19579.4
121.10128	89179.2
123.08047	25671.4
123.11688	41446.9
125.0959	12118.7
127.11166	27051.7
131.08545	50431.4
133.06483	3791.1
133.09077	3617.6
133.10115	78815.9
135.08014	7934.3
135.1068	5233.1
135.11671	74895.2
137.09598	10887.3
137.13258	12470.8
139.11198	3547.0
143.08546	53758.6
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297.22083	87642.5
298.22949	7419.2
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319.24365	3115.3
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325.25116	13413.9
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337.25177	11394.5
339.26807	10958.7
346.2648	2832.0
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361.28891	49514.9
364.27515	3589.0
379.29907	293750.4
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382.28357	3997.3
397.25391	4884.4
397.30963	523837.4
413.19998	2849.3
415.32028	202025.7
434.32172	2881.2
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043X
SCANS=3239
ADDUCT=[M+H]+
EXACTMASS=547.318341693812
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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116.0708	9430.5
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121.10143	16567.3
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126.0222	16096.5
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140.06857	2077.8
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149.0965	3504.7
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183.1169	4751.8
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241.1586	3278.8
243.17505	9735.9
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255.21106	4397.6
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283.4584	1495.9
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323.23727	11968.5
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361.2894	5771.2
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380.30365	13362.9
381.31476	6018.8
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450.35724	1775.3
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470.37329	1957.6
547.35669	2859.1
548.36652	2179.7
549.32245	2147.6
549.37701	4853.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000043Y
PEPMASS=548.325858
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000043Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043Y
SCANS=3240
ADDUCT=[M+H]+
EXACTMASS=547.318557687987
FORMULA=N/A
SPLASH=splash10-00mk-2957400000-875f4320ca5bd319c2be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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399.32492	3156.5
408.60544	1319.0
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416.32394	12046.3
417.33585	2704.2
433.33115	3130.9
434.33606	1329.5
435.47305	1596.4
468.36774	4789.4
477.2659	3589.6
478.26355	1803.8
501.38583	1283.9
579.92389	1402.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000043Z
PEPMASS=548.326981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000043Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000043Z
SCANS=3241
ADDUCT=[M+H]+
EXACTMASS=547.319681233199
FORMULA=N/A
SPLASH=splash10-014j-2649600000-52ccc2aa7bda3e8fc139
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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101.06017	1558.8
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156.38948	925.9
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161.09549	1443.5
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548.33112	1635.1
549.33728	7208.3
549.38	2498.3
577.05701	989.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000440
PEPMASS=548.501648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 153.2224) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000440
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000440
SCANS=3242
ADDUCT=[M+H]+
EXACTMASS=547.494347949219
FORMULA=N/A
SPLASH=splash10-0ldi-0931320000-96f6aa7b1296f01854bd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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902.97296	72.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000441
PEPMASS=548.502686
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 153.2235; sirius atomic difference: 12C, 27H, 1N, -2O; buddy atomic difference: 12C, 27H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000441
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000441
SCANS=3243
ADDUCT=[M+H]+
EXACTMASS=547.495385546875
FORMULA=N/A
SPLASH=splash10-0avi-0932410000-0928ac9d587e5bf4ac2f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=551.392721
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 156.1135) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000442
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000442
SCANS=3244
ADDUCT=[M+H]+
EXACTMASS=550.3854212800001
FORMULA=N/A
SPLASH=splash10-0udj-0686590000-0fa88918e588583a08ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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770.27045	15.0
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889.59772	30.0
987.68024	29.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000443
PEPMASS=551.425781
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 156.1466; sirius atomic difference: 17C, 16H, -4O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000443
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000443
SCANS=3245
ADDUCT=[M+H]+
EXACTMASS=550.41848125
FORMULA=N/A
SPLASH=splash10-0pvj-0942120000-1c0e9e016f5cbbaa4e40
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000444
PEPMASS=551.424744
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 156.1455; sirius atomic difference: 17C, 16H, -4O; buddy atomic difference: 17C, 16H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000444
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000444
SCANS=3246
ADDUCT=[M+H]+
EXACTMASS=550.417443652344
FORMULA=N/A
SPLASH=splash10-0ufr-0693130000-fe4f51118db064c68106
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000445
PEPMASS=551.42572
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 156.1465; sirius atomic difference: 17C, 16H, -4O); spectral match to CCMSLIB00005777354, Massbank:MSJ00126 Echinenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000445
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000445
SCANS=3247
ADDUCT=[M+H]+
EXACTMASS=550.418420214844
FORMULA=N/A
SPLASH=splash10-0ar1-0931010000-d3be772f3dc4d0c586f5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=21.0285
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 156.1469) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000449
SCANS=3251
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MS2_EXPLAINED_INTENSITY=N/A
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553.43243	161.0
554.43872	58.0
END IONS

BEGIN IONS
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CHARGE=1
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044A
SCANS=3252
ADDUCT=[M+H]+
EXACTMASS=550.417229954292
FORMULA=N/A
SPLASH=splash10-0171-1920000000-c518b5e16810e5dba2e2
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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323.25067	7822.7
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551.58655	72.9
551.59882	9547.1
551.61115	24065.1
551.62341	38773.9
551.63568	42676.9
551.64801	28988.6
551.66028	14770.7
551.67255	4273.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 156.146) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044B
SCANS=3253
ADDUCT=[M+H]+
EXACTMASS=550.417870898438
FORMULA=N/A
SPLASH=splash10-0zfr-0941120000-ee8f4bedf86a1944cc2d
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000044C
PEPMASS=551.425293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB0000000044C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044C
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439.33521	10945.3
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445.34756	9459.3
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463.33716	5355.4
469.34802	5685.9
471.36209	23540.5
477.35281	13771.5
483.36368	5956.4
495.36093	56926.1
533.41345	142190.9
534.41345	6366.9
534.49506	7902.0
END IONS

BEGIN IONS
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044D
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BEGIN IONS
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PEPMASS=551.425415
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044E
SCANS=3256
ADDUCT=[M+H]+
EXACTMASS=550.418115039063
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=36.0
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BEGIN IONS
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END IONS

BEGIN IONS
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PEPMASS=552.428467
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 157.1493; sirius atomic difference: 9C, 19H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044I
SCANS=3260
ADDUCT=[M+H]+
EXACTMASS=551.421166796875
FORMULA=N/A
SPLASH=splash10-1001-0951120000-795f9b0335f87d4f70fb
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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650.1651	74.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000044J
PEPMASS=552.428467
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 157.1493; sirius atomic difference: 9C, 19H, 1N, 1O; buddy atomic difference: 9C, 19H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044J
SCANS=3261
ADDUCT=[M+H]+
EXACTMASS=551.421166796875
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SPLASH=splash10-0udj-0952130000-c75bc4357c6a3742eba8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000044K
PEPMASS=552.429077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 157.1499; sirius atomic difference: 9C, 19H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044K
SCANS=3262
ADDUCT=[M+H]+
EXACTMASS=551.421777148438
FORMULA=N/A
SPLASH=splash10-0w29-0942230000-c0a0efd6fa402545c07f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000044L
PEPMASS=552.429626
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 157.1504; sirius atomic difference: 9C, 19H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044L
SCANS=3263
ADDUCT=[M+H]+
EXACTMASS=551.422326464844
FORMULA=N/A
SPLASH=splash10-0udi-0952220000-50c232d1319f18d397eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=52.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044M
SCANS=3264
ADDUCT=[M+H]+
EXACTMASS=551.42596856
FORMULA=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000044N
PEPMASS=552.433742
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=52.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 157.1545; sirius atomic difference: 13C, 19H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044N
SCANS=3265
ADDUCT=[M+H]+
EXACTMASS=551.42644194
FORMULA=N/A
SPLASH=splash10-00di-0942210000-5998062c72b1e9c0625f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
TITLE=GNPS2LIB0000000044O
PEPMASS=552.437141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB0000000044O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044O
SCANS=3266
ADDUCT=[M+H]+
EXACTMASS=551.4298413500001
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MS2_EXPLAINED_INTENSITY=N/A
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IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000044P
PEPMASS=553.284399
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 158.0052; sirius atomic difference: 8C, 2H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044P
SCANS=3267
ADDUCT=[M+H]+
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END IONS

BEGIN IONS
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PEPMASS=553.441345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 158.1621; sirius atomic difference: 17C, 18H, -4O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044Q
SCANS=3268
ADDUCT=[M+H]+
EXACTMASS=552.434045214844
FORMULA=N/A
SPLASH=splash10-1001-0952120000-5b65bc3835097d1c83cc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000044R
PEPMASS=553.442078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 158.1629; sirius atomic difference: 17C, 18H, -4O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044R
SCANS=3269
ADDUCT=[M+H]+
EXACTMASS=552.434777636719
FORMULA=N/A
SPLASH=splash10-0a4i-0942110000-d85c1689b4528eb79aaa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000044S
PEPMASS=553.437195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 158.158; sirius atomic difference: 17C, 18H, -4O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044S
SCANS=3270
ADDUCT=[M+H]+
EXACTMASS=552.429894824219
FORMULA=N/A
SPLASH=splash10-0fxt-0952110000-044d8a3a4565ef152f4e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000044T
PEPMASS=553.437683
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 158.1585; sirius atomic difference: 17C, 18H, -4O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044T
SCANS=3271
ADDUCT=[M+H]+
EXACTMASS=552.430383105469
FORMULA=N/A
SPLASH=splash10-0fki-0953210000-cafca160e3806d08e261
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044U
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000044V
PEPMASS=553.441589
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044V
SCANS=3273
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EXACTMASS=552.434289355469
FORMULA=N/A
SPLASH=splash10-1000-0952120000-bc0247097fccab49bc25
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000044W
PEPMASS=553.437378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 158.1582; sirius atomic difference: 17C, 18H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044W
SCANS=3274
ADDUCT=[M+H]+
EXACTMASS=552.430077929688
FORMULA=N/A
SPLASH=splash10-0zfr-0953120000-105a3e27649dbdb36729
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 159.067) [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044X
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000044Y
PEPMASS=556.327514
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044Y
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558.27032	100.0
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559.3017	168.0
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560.31329	260.0
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568.32642	156.0
572.17596	168.0
576.24847	244.0
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588.14276	164.0
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597.27924	168.0
610.24622	148.0
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613.58521	140.0
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638.1947	156.0
646.26959	152.0
652.37451	188.0
666.39404	176.0
667.32251	148.0
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685.9834	140.0
687.08234	180.0
690.46796	128.0
748.4104	120.0
758.47144	120.0
759.30377	136.0
759.50092	124.0
869.55048	136.0
911.15472	128.0
960.55933	128.0
1042.53198	228.0
1092.5564	156.0
1124.86768	176.0
1148.31531	160.0
1327.80481	172.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000044Z
PEPMASS=556.330736
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 161.0515; sirius atomic difference: 3C, 7H, 5N, 3O); spectral match to CCMSLIB00005464915, "2-((6R)-3-hydroxy-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000044Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000044Z
SCANS=3277
ADDUCT=[M+H]+
EXACTMASS=555.32343551
FORMULA=N/A
SPLASH=splash10-0fvj-0696020000-4c3e2fd78be713bc3a86
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.04841	73.0
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90.61057	58.0
93.06821	77.0
95.0864	460.0
97.06293	83.0
97.0987	134.0
104.05206	79.0
105.07272	247.0
107.08704	297.0
109.10177	374.0
110.07166	139.0
113.06932	72.0
116.07103	70.0
119.08579	197.0
120.08079	181.0
121.10155	252.0
123.07746	88.0
123.11722	246.0
124.12047	112.0
125.05936	63.0
126.02154	1192.0
127.02203	154.0
127.11031	90.0
129.10008	225.0
130.03441	62.0
130.06134	64.0
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131.1165	66.0
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135.07619	71.0
135.1169	319.0
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137.12633	70.0
139.99828	73.0
143.08537	193.0
145.10045	640.0
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149.13133	473.0
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157.05952	87.0
157.09932	423.0
158.09958	89.0
159.09135	203.0
159.11703	1190.0
160.11819	136.0
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199.14871	1136.0
200.14613	60.0
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203.14183	327.0
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308.19821	76.0
313.1597	68.0
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316.15628	73.0
317.13058	65.0
317.22507	114.0
319.23282	99.0
320.24426	58.0
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323.24002	93.0
324.20105	68.0
328.15018	84.0
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360.27182	58.0
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367.25607	118.0
367.29828	1568.0
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377.28503	3183.0
378.28976	1027.0
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383.20621	65.0
384.21478	82.0
392.20273	58.0
394.20352	66.0
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396.29834	857.0
397.30933	269.0
408.21082	80.0
409.22876	90.0
421.22791	95.0
428.63492	82.0
429.20447	78.0
432.22833	59.0
439.24158	75.0
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455.30508	65.0
457.30075	59.0
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466.23828	60.0
475.32681	71.0
476.20895	60.0
480.16422	71.0
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488.18936	80.0
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492.3287	88.0
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502.22571	89.0
502.29895	2134.0
503.30273	672.0
504.31866	530.0
505.2785	58.0
505.32629	91.0
520.30707	1169.0
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522.27448	126.0
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536.2348	71.0
554.19452	59.0
554.23999	160.0
555.25604	177.0
625.27112	57.0
739.25281	68.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000450
PEPMASS=556.335735
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 161.0565); spectral match to CCMSLIB00005464915, "2-((6R)-3-hydroxy-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanamido)ethane-1-sulfonic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000453
PEPMASS=558.345773
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 163.0666; sirius atomic difference: 5H, 9N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000453
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000453
SCANS=3281
ADDUCT=[M+H]+
EXACTMASS=557.33847321
FORMULA=N/A
SPLASH=splash10-0zi0-1897230000-a677066ed8ecc350db59
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=558.346163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 163.067) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000454
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000454
SCANS=3282
ADDUCT=[M+H]+
EXACTMASS=557.3388632900001
FORMULA=N/A
SPLASH=splash10-0kdi-2896340000-26897ac7283eed74945d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000455
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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IONIZATION=ESI
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516.3446	1673.2
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561.3667	132212.5
562.37396	2197.3
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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445.24371	4170.1
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501.30359	139700.4
519.3158	3286.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000458
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000458
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000458
SCANS=3286
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000459
PEPMASS=565.403625
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 170.1244; sirius atomic difference: 17C, 14H, -3O); spectral match to CCMSLIB00005777268, Massbank:MSJ00107 3-Hydroxy-4-ketotorulene|3-Hydroxy-3',4'-didehydro-beta,psi-caroten-4-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000459
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000459
SCANS=3287
ADDUCT=[M+H]+
EXACTMASS=564.396325488281
FORMULA=N/A
SPLASH=splash10-06fr-0941010000-b6fb860e0c0cad4af897
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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846.29413	58.0
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000045D
PEPMASS=567.422791
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 172.1436; sirius atomic difference: 17C, 16H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045D
SCANS=3291
ADDUCT=[M+H]+
EXACTMASS=566.415490527344
FORMULA=N/A
SPLASH=splash10-0aor-0952130000-6e28292c14798510d108
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000045E
PEPMASS=567.418274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 172.1391); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045E
SCANS=3292
ADDUCT=[M+H]+
EXACTMASS=566.410973925781
FORMULA=N/A
SPLASH=splash10-0aor-0941120000-dd8bd5cc29436d7d5ff0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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591.25153	78.0
654.50879	60.0
738.27338	60.0
833.41473	48.0
863.36896	104.0
891.56158	118.0
END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB0000000045F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045F
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000045G
PEPMASS=567.419189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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892.3927	42.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000045H
PEPMASS=567.419617
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 172.1404; sirius atomic difference: 17C, 16H, -3O; buddy atomic difference: 17C, 16H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045H
SCANS=3295
ADDUCT=[M+H]+
EXACTMASS=566.412316699219
FORMULA=N/A
SPLASH=splash10-066r-0952130000-e53eda6c04407f809267
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=567.419922
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=26.742
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 172.1407) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045I
SCANS=3296
ADDUCT=[M+H]+
EXACTMASS=566.41262188
FORMULA=N/A
SPLASH=splash10-00xs-0941110000-8c26b3aecc8a160febd2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
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614.30634	124.0
643.39172	152.0
644.91034	112.0
649.49219	88.0
691.24945	120.0
895.87549	76.0
END IONS

BEGIN IONS
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PEPMASS=568.407637
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 173.1284; sirius atomic difference: 6C, 15H, 5N, 1O; buddy atomic difference: 6C, 15H, 5N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045J
SCANS=3297
ADDUCT=[M+H]+
EXACTMASS=567.40033712
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000045K
PEPMASS=568.426697
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 173.1475; buddy atomic difference: 15C, 15H, 3N, -4O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045K
SCANS=3298
ADDUCT=[M+H]+
EXACTMASS=567.419396777344
FORMULA=N/A
SPLASH=splash10-066s-0941120000-019eab1dcd58faf5c54c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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772.27271	32.0
947.03711	60.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000045L
PEPMASS=568.424072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 173.1449; sirius atomic difference: 17C, 17H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045L
SCANS=3299
ADDUCT=[M+H]+
EXACTMASS=567.416772265625
FORMULA=N/A
SPLASH=splash10-066r-0941120000-1d3d9c763c7de9d67841
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000045M
PEPMASS=568.427002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 173.1478; sirius atomic difference: 17C, 17H, -3O; buddy atomic difference: 15C, 15H, 3N, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045M
SCANS=3300
ADDUCT=[M+H]+
EXACTMASS=567.419701953125
FORMULA=N/A
SPLASH=splash10-0aor-0973330000-cc96de19648f668f66f2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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COLLISION_ENERGY=35.0
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END IONS

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SEQ=*..*
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NAME=Candidate bile acid C23_trihydroxy (delta mass 173.1471) [M+H]+
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045Q
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=25.0
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FILENAME=C23_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045R
SCANS=3305
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05285	1103.8
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163.15569	1069.4
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165.12163	10831.0
165.12364	32380.9
165.12566	55612.7
165.12767	69180.1
165.12968	51487.1
165.1317	29187.2
165.13371	9254.1
165.13571	2868.9
165.13773	1743.6
167.08052	1747.5
167.08257	4021.8
167.08461	6111.6
167.08667	9055.4
167.08871	5654.8
167.09076	2636.5
167.0928	1014.3
168.09056	1706.6
168.09262	2559.6
168.0947	2742.9
168.09676	2087.6
168.09883	1018.5
169.09085	439.9
169.09294	2213.0
169.09503	10522.3
169.09711	33341.5
169.0992	57381.3
169.10129	73323.8
169.10336	55815.3
169.10545	32245.6
169.10754	10609.4
169.10962	3287.6
169.11171	1698.8
170.10045	297.8
170.10255	2254.7
170.10466	8320.5
170.10677	15580.6
170.10887	22011.4
170.11098	18611.7
170.11308	10964.4
170.11519	3997.0
170.11728	567.9
171.1059	1495.0
171.10802	3480.1
171.11015	16592.6
171.11227	56895.6
171.1144	102267.7
171.11652	139251.9
171.11864	114171.1
171.12076	68234.1
171.12288	25982.2
171.125	8205.6
171.12712	3419.7
171.12924	2133.2
171.13165	4320.7
172.11659	964.5
172.11873	2241.1
172.12086	7047.7
172.12302	12087.4
172.12515	14695.9
172.12729	10873.1
172.12944	6166.5
172.13158	1635.0
173.06911	1436.8
173.07127	2378.7
173.07343	2728.1
173.07559	2267.4
173.07774	1387.7
173.08855	1009.0
173.0907	2326.6
173.09286	4402.6
173.09502	8000.1
173.09718	6294.6
173.09933	4900.9
173.1015	2742.1
173.10365	946.0
173.12296	1104.2
173.12511	8431.9
173.12727	34629.2
173.12943	71503.8
173.13159	110314.2
173.13376	107943.1
173.13591	69065.6
173.13808	32882.6
173.14023	9588.3
173.1424	3521.9
173.14455	3050.9
173.14671	2307.5
173.14888	1773.1
174.13402	1497.9
174.1362	3093.8
174.13838	4442.9
174.14055	4687.8
174.14273	3683.1
174.14491	2097.8
174.14709	788.0
175.10547	1784.0
175.10767	6008.3
175.10986	10320.1
175.11206	13186.6
175.11426	10402.3
175.11646	6267.1
175.11865	1709.9
175.13803	726.6
175.14023	5980.4
175.14243	27206.7
175.14462	59029.6
175.14682	93123.6
175.14902	95052.2
175.15121	62300.0
175.15341	31254.5
175.15561	9859.5
175.15781	3647.8
175.16	2329.3
175.1622	1235.6
176.14935	1188.0
176.15157	2730.6
176.15379	4412.2
176.15601	5183.4
176.15822	4432.7
176.16043	2652.6
176.16266	992.4
177.11734	218.8
177.11957	5722.5
177.12181	25936.9
177.12404	54919.5
177.12628	85644.1
177.12851	85105.4
177.13075	55267.9
177.13298	26856.2
177.13522	8330.1
177.13745	3414.1
177.13969	1517.6
177.15292	64.0
177.15517	2480.4
177.15739	15026.4
177.15964	40023.9
177.16188	66381.8
177.16411	76122.8
177.16635	53446.1
177.16858	28840.8
177.17082	9110.2
177.17305	3332.3
177.17529	2370.0
177.17752	1967.8
179.07829	914.8
179.08057	2394.0
179.08284	4264.1
179.08511	5409.5
179.08739	5050.2
179.08966	3499.3
179.09193	1797.4
179.13966	1453.9
179.14194	2564.3
179.14421	2844.6
179.14648	2075.8
179.14876	869.8
181.09421	3456.3
181.09653	12199.7
181.09883	20946.6
181.10115	26860.0
181.10345	20667.7
181.10577	11664.2
181.10808	3827.4
181.1104	404.9
181.1156	1213.2
181.1179	6985.4
181.12022	13830.5
181.12253	17702.2
181.12485	14149.0
181.12715	8542.0
181.12947	3381.0
181.13177	1002.1
182.10194	1518.8
182.10428	4606.8
182.1066	9049.3
182.10893	13205.5
182.11127	11674.2
182.1136	7011.4
182.11592	2743.0
182.11826	883.8
183.10518	12.8
183.10753	2586.2
183.10988	15880.6
183.11223	46028.8
183.11458	78023.1
183.11693	95330.4
183.11928	70373.7
183.12163	39891.6
183.12398	13823.3
183.12633	4992.8
183.12868	2232.5
183.13103	467.3
184.11523	37.5
184.1176	2818.1
184.11996	9430.4
184.12234	16540.6
184.12471	21528.7
184.12708	16857.3
184.12946	9883.3
184.13182	3381.2
184.13419	702.6
185.09286	2002.6
185.09525	3367.3
185.09764	3888.9
185.10002	3083.6
185.1024	1616.6
185.12112	1075.0
185.12352	5273.1
185.1259	24930.2
185.1283	61375.2
185.13068	100586.7
185.13307	112557.4
185.13545	77778.1
185.13785	41315.3
185.14023	13205.5
185.14262	4769.2
185.145	3024.4
185.1474	1714.3
186.13109	349.7
186.1335	3563.2
186.13591	11247.3
186.13832	19516.7
186.14072	24476.8
186.14313	18252.9
186.14554	10267.1
186.14795	3073.3
186.15036	756.8
187.10527	845.6
187.1077	2321.6
187.11012	4016.7
187.11255	4740.0
187.11497	3864.1
187.1174	2096.3
187.11983	663.6
187.13666	436.1
187.13908	2733.6
187.14151	11992.3
187.14395	31217.2
187.14638	51952.0
187.1488	60649.7
187.15123	43036.1
187.15366	23337.0
187.15608	7040.3
187.15851	1788.5
188.15073	1497.3
188.15317	2757.8
188.15562	3574.0
188.15807	3390.0
188.16052	2363.9
188.16296	1179.1
189.11862	841.7
189.12109	2475.6
189.12355	6554.0
189.12602	11038.7
189.12849	11669.0
189.13095	7315.8
189.13342	2934.0
189.13589	969.6
189.15295	22.6
189.15541	2385.6
189.15788	10536.9
189.16035	22231.2
189.16281	34437.5
189.16528	33457.1
189.16776	21122.9
189.17021	9754.2
189.17268	2639.6
189.17516	616.3
190.16611	1289.2
190.16859	2293.1
190.17108	2870.2
190.17357	2618.1
190.17606	1697.0
191.13385	1661.1
191.13635	8872.0
191.13887	19779.0
191.14137	31375.4
191.14388	32204.0
191.14638	21259.1
191.14888	10782.0
191.1514	3457.5
191.1539	878.4
192.1433	1896.6
192.14583	5166.1
192.14835	9625.8
192.15088	12929.1
192.1534	9940.4
192.15593	5507.3
192.15845	1471.0
193.09395	1444.6
193.09648	3649.4
193.09903	8702.8
193.10158	10814.4
193.10413	8007.2
193.10666	4427.6
193.10921	1747.7
193.15248	742.3
193.15501	2228.3
193.15756	3627.3
193.16011	3733.2
193.16266	2428.9
193.16521	818.6
194.10028	1225.1
194.10284	2655.3
194.10541	6703.8
194.10799	11011.6
194.11055	10877.9
194.11311	6924.7
194.11568	2281.8
194.11824	634.1
195.10651	887.3
195.10909	7619.1
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195.11426	41732.2
195.11684	53785.7
195.11943	41887.4
195.12201	24692.6
195.12459	8554.1
195.12718	2260.3
195.12976	443.1
196.11507	552.9
196.11768	4776.8
196.12027	11160.8
196.12288	18035.2
196.12549	18686.8
196.12808	12427.6
196.13069	6377.8
196.1333	2146.4
196.13591	728.5
197.09087	1733.4
197.09349	3108.4
197.09612	3572.3
197.09874	2810.3
197.10136	1606.8
197.12186	1684.4
197.12448	13312.7
197.12711	44821.2
197.12973	77526.6
197.13235	100451.1
197.13498	77941.5
197.1376	46008.0
197.14023	16325.7
197.14285	5914.8
197.14548	3140.7
197.1481	2526.5
197.15121	3510.5
197.15384	531.4
198.13167	1547.5
198.13432	5796.7
198.13696	11951.1
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198.14226	18416.5
198.1449	11616.1
198.14754	5293.5
198.15018	864.5
199.10538	1553.8
199.10805	5679.9
199.1107	9970.6
199.11337	10472.4
199.11604	7124.1
199.1187	2831.7
199.12137	1100.2
199.13718	1097.7
199.13983	5603.0
199.1425	20723.0
199.14517	38240.9
199.14783	53217.6
199.1505	44453.9
199.15317	26508.6
199.15582	9860.1
199.15849	2916.3
199.16116	1580.6
200.14841	827.8
200.15109	2385.3
200.15378	4128.1
200.15646	4818.5
200.15915	3885.3
200.16183	2035.2
200.16452	556.8
201.11848	1266.9
201.1212	4011.6
201.1239	8629.7
201.1266	13313.5
201.1293	13182.7
201.13202	8587.6
201.13472	3845.0
201.13742	1482.1
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201.15651	6768.0
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201.16191	28443.2
201.16463	33015.3
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201.17003	12534.1
201.17274	3325.7
201.17545	119.3
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202.16649	3212.3
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202.17194	5127.6
202.17467	4108.0
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203.13762	6612.2
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203.14311	16998.5
203.14586	14228.7
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203.1541	1150.6
203.16754	61.0
203.17029	4427.7
203.17303	19160.7
203.17578	37814.3
203.17853	56235.0
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203.18402	32559.9
203.18677	14598.7
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207.10936	6892.6
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207.12349	10005.2
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208.12807	8605.1
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208.13377	1814.6
209.11902	211.4
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209.12762	54072.7
209.13048	86452.8
209.13335	91312.1
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209.14482	3933.1
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209.15108	4381.5
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210.13544	8442.6
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210.1441	12982.1
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210.14987	2114.4
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211.1382	5661.5
211.14111	22466.1
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211.14693	71896.3
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211.15274	44541.0
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213.15109	223.4
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213.1747	2057.4
213.17764	110.4
214.16394	1266.1
214.16692	2625.1
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214.17287	3654.5
214.17583	2607.0
214.1788	1187.2
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215.15407	1545.3
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215.17505	10559.3
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215.19002	1480.9
217.11546	1672.1
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217.12152	4178.6
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217.14883	1455.7
217.15187	3653.9
217.15489	8623.7
217.15793	13967.2
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217.16704	4256.1
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218.15968	2866.5
218.16273	6715.5
218.1658	10133.7
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218.17191	4179.0
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219.10994	1059.2
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219.1161	4325.8
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219.17455	2957.1
219.17763	2064.5
219.18069	797.7
220.11906	1694.6
220.12216	2715.8
220.12526	3036.5
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223.15657	11525.5
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225.17758	992.1
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229.19743	4705.6
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231.16769	1994.2
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231.18436	892.9
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233.13646	5988.3
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233.15334	6009.0
233.15671	5321.1
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233.16347	1457.1
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235.13977	7955.2
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235.15004	24510.2
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236.14915	1969.4
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236.15604	3506.4
236.15947	2918.8
236.16292	1722.9
237.15016	645.4
237.15363	4531.8
237.15709	14198.7
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237.16748	24715.3
237.17094	14375.2
237.17441	4721.1
237.17787	539.5
238.16461	2030.7
238.16809	3156.0
238.17159	3352.2
238.17506	2461.0
238.17856	1108.0
239.13644	2172.9
239.13995	3404.7
239.14345	3753.0
239.14696	2859.4
239.15047	1459.3
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239.16821	3708.8
239.17172	13848.0
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239.17874	38820.7
239.18224	34739.6
239.18575	21096.1
239.18925	8581.1
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241.15129	1397.4
241.15483	2732.7
241.15839	3494.2
241.16194	3005.1
241.1655	1723.3
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241.18637	7749.5
241.18993	17135.8
241.19348	27183.0
241.19702	27100.0
241.20058	17310.9
241.20413	8158.0
241.20769	2282.3
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242.19507	1413.6
242.19865	2863.8
242.20222	3701.2
242.2058	3256.6
242.20937	1862.4
243.1666	1943.0
243.17018	4114.2
243.17378	5666.6
243.17738	5480.3
243.18097	3848.5
243.18457	2067.9
243.19896	662.0
243.20255	4969.4
243.20615	10340.9
243.20975	15572.5
243.21333	14328.9
243.21693	8812.2
243.22054	3619.0
243.22414	1133.6
245.12712	1297.6
245.13077	2606.6
245.1344	3245.3
245.13805	2638.5
245.14168	1291.9
247.13725	1284.7
247.14093	3403.1
247.14462	7682.5
247.1483	10060.0
247.15199	5453.5
247.15567	2931.8
247.15936	883.5
249.14922	353.5
249.15295	3695.0
249.15668	11280.5
249.1604	19340.7
249.16414	22665.5
249.16786	15679.1
249.1716	8009.8
249.17532	2098.9
250.16347	1512.4
250.16722	2756.0
250.17097	3429.0
250.17473	2983.7
250.17848	1684.5
251.13425	1415.6
251.13803	2775.3
251.1418	3481.4
251.14557	3027.1
251.14935	2012.6
251.16718	1501.3
251.17096	7970.3
251.17473	15338.2
251.1785	21588.1
251.18228	17758.8
251.18605	10369.0
251.18982	3720.7
251.1936	732.1
252.17903	1168.2
252.18283	2693.8
252.18663	3768.6
252.19041	3566.9
252.19421	2257.4
252.19801	838.4
253.15012	1489.8
253.15393	2688.9
253.15776	3186.2
253.16158	2675.1
253.16539	1739.8
253.18364	4242.3
253.18745	12476.2
253.19128	21331.9
253.1951	25256.1
253.19891	18214.8
253.20274	10054.3
253.20656	3358.9
253.21037	1217.6
254.18829	1286.9
254.19214	2497.3
254.19598	8070.1
254.19983	14000.6
254.20367	17448.7
254.2075	12742.8
254.21135	6898.5
254.21519	1722.9
255.1633	918.5
255.16716	2838.3
255.17102	4914.7
255.1749	5704.7
255.17876	4791.7
255.18262	3153.8
255.18648	1925.1
255.19705	632.0
255.20091	5672.6
255.20477	11844.6
255.20865	17385.8
255.21251	15060.0
255.21638	9127.7
255.22025	3628.5
255.22411	1217.4
256.20612	1056.2
256.20999	2855.0
256.2139	6483.3
256.21777	9812.4
256.22168	8839.1
256.22556	4228.3
256.22946	1969.2
257.17712	978.6
257.18103	2767.9
257.18494	6256.1
257.18884	9686.0
257.19275	8754.6
257.19669	4112.3
257.20059	1738.5
259.1358	1223.3
259.13977	2781.5
259.14374	4401.1
259.14767	5052.4
259.15164	4189.5
259.15558	2362.6
259.15955	760.7
259.19516	1215.5
259.1991	2744.2
259.20306	4166.4
259.20703	4511.4
259.21097	3456.3
259.21494	1737.5
261.15292	2032.8
261.15692	5904.8
261.16092	10184.4
261.16492	12250.8
261.16891	8485.0
261.17291	4188.9
261.17694	1305.1
262.16428	1893.2
262.1683	3107.9
262.17233	3452.5
262.17636	2683.6
262.18039	1372.7
263.16531	1511.7
263.16937	4130.6
263.17343	8793.7
263.17746	13612.3
263.18152	13029.6
263.18558	8051.0
263.18961	3435.6
263.19366	1158.1
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264.18027	2702.8
264.18433	3772.3
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264.19656	1059.1
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265.19281	27875.8
265.1969	29635.9
265.20099	19595.2
265.20511	9760.8
265.2092	2645.6
265.21329	1074.4
266.19077	1000.2
266.19489	2386.8
266.19901	3798.1
266.20312	4317.0
266.20724	3517.1
266.21136	1953.2
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267.20169	15403.7
267.20584	28068.4
267.20999	38475.3
267.21411	31328.3
267.21826	18481.4
267.22241	6832.8
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268.20764	2020.7
268.21182	4931.3
268.21597	8942.1
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268.2243	8400.9
268.22849	3581.4
268.23264	1380.4
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269.18073	2258.6
269.18491	4350.1
269.18909	5652.2
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269.19748	3917.4
269.20166	2337.2
269.20584	1434.4
269.21423	1833.4
269.21841	6074.6
269.2226	10850.9
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269.23099	10156.3
269.23517	5756.7
269.23935	1970.1
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271.19788	3548.6
271.20209	4980.5
271.20633	5123.5
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271.21481	2016.8
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273.16071	3836.3
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273.16925	2168.8
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275.1882	3399.3
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277.19904	12827.2
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277.20779	2258.8
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279.19653	907.9
279.20096	5092.9
279.20538	10050.4
279.20981	14989.9
279.2142	14059.1
279.21863	8843.9
279.22305	4006.4
279.22748	1407.2
280.20337	722.7
280.20782	2277.3
280.21228	4421.1
280.21671	5975.6
280.22116	5858.3
280.22562	4141.0
280.23007	1982.4
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281.18439	2566.2
281.18887	3832.5
281.19333	4408.1
281.19781	4078.1
281.20227	1473.3
281.21121	657.1
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281.22464	17897.3
281.2291	19136.0
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281.24252	1760.4
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283.21164	10080.9
283.21616	4198.7
283.22067	1765.0
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289.19339	5071.0
289.19803	5028.4
289.2027	3414.8
289.20737	1500.7
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291.20432	4557.4
291.20905	5638.0
291.21375	4899.1
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291.22318	985.7
293.21249	1515.6
293.21725	3442.7
293.22202	5345.8
293.22681	5846.5
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293.24109	715.5
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294.22925	2549.8
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331.25635	2586.0
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333.25479	14664.3
333.26056	15193.9
333.26633	9755.4
333.27209	4547.5
333.27786	1256.3
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337.24167	3013.2
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337.25342	9166.2
337.25928	5523.9
337.26514	3299.0
337.27103	1325.8
338.23547	1186.9
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338.24725	31068.5
338.25317	57183.5
338.25906	79340.1
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338.27676	15595.5
338.28265	5569.6
338.28857	3850.3
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346.28702	1357.6
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347.26672	2927.9
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378.32184	3000.0
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383.53134	2388.7
383.53848	3226.5
383.54559	3140.8
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386.30249	3218.5
386.30969	2359.3
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387.31238	13049.3
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429.35095	5626.7
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429.37625	1644.1
430.29297	2600.3
430.30142	11568.6
430.30988	21130.8
430.31836	28667.3
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430.33527	14119.3
430.34375	6072.4
430.3522	1319.7
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444.36017	89677.4
444.36905	144034.0
444.37793	155417.6
444.38681	104985.8
444.39569	54225.8
444.4046	16510.7
444.41348	5324.9
444.42236	3009.1
444.43124	992.1
458.3335	1888.7
458.3428	3434.0
458.35211	4322.7
458.36139	3897.8
458.3707	2466.9
458.38	980.9
476.31839	1911.9
476.32825	8054.4
476.3381	33400.9
476.34796	76474.4
476.35782	123173.8
476.36768	133441.3
476.37753	90418.6
476.38739	47059.4
476.39725	14378.6
476.4071	4361.7
476.41696	2073.1
489.34552	2034.2
489.3558	4108.3
489.36606	5920.1
489.37631	6198.2
489.3866	4664.6
489.39685	2357.6
489.40714	647.7
536.37494	1129.1
536.38672	2521.8
536.3985	9695.8
536.41028	34321.4
536.42206	67305.5
536.43384	100003.7
536.44562	92566.6
536.4574	57888.8
536.46918	25649.9
536.48096	7439.0
536.4928	3172.1
536.50458	3032.1
536.51624	5223.3
536.52802	1223.9
550.38965	1327.9
550.40186	2692.5
550.41412	3734.4
550.42639	3725.1
550.4386	2638.5
550.45087	1199.4
568.33759	1074.7
568.35046	5171.9
568.36328	6955.1
568.37616	22451.9
568.38898	81862.9
568.40186	240358.4
568.41467	408903.7
568.42755	523553.2
568.44037	402330.0
568.45325	234899.2
568.46606	77813.1
568.47894	21674.4
568.49182	7781.4
568.50464	6431.1
568.51752	1910.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000045S
PEPMASS=568.428171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 173.149; sirius atomic difference: 9C, 15H, 7N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045S
SCANS=3306
ADDUCT=[M+H]+
EXACTMASS=567.42087065
FORMULA=N/A
SPLASH=splash10-06sj-0942000000-9e3eab091fd6ef846027
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07164	79.0
93.06896	112.0
95.0877	184.0
105.06961	325.0
107.0835	260.0
109.10129	483.0
119.08541	549.0
120.09059	100.0
121.10172	471.0
123.07784	95.0
123.1165	283.0
127.11239	83.0
129.06693	84.0
130.07341	76.0
131.08519	382.0
133.10085	569.0
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137.09294	95.0
137.13177	173.0
143.08572	282.0
145.09897	979.0
146.10678	119.0
147.11646	434.0
149.0965	131.0
149.13104	281.0
153.13121	106.0
156.09149	103.0
157.10239	616.0
158.10632	183.0
159.11646	414.0
160.12337	105.0
161.09546	83.0
161.13042	278.0
165.09343	76.0
169.09995	163.0
170.11742	96.0
171.11861	320.0
172.12212	90.0
173.13286	473.0
174.13559	104.0
175.11218	86.0
175.14658	437.0
177.16368	274.0
183.11499	239.0
184.07582	106.0
184.12283	114.0
185.13205	314.0
186.13835	94.0
187.11026	99.0
187.14632	191.0
188.15056	131.0
195.11606	235.0
196.12218	90.0
197.13252	502.0
198.13799	110.0
199.14709	186.0
201.16689	158.0
203.14096	161.0
203.18268	104.0
208.12265	146.0
209.13136	498.0
210.13467	111.0
211.14838	278.0
213.16287	99.0
217.16046	105.0
221.1322	263.0
222.14069	107.0
223.14607	146.0
224.15276	153.0
226.17152	111.0
227.14131	153.0
229.15872	77.0
235.14877	157.0
236.15561	93.0
237.16245	116.0
239.17439	113.0
241.19463	129.0
247.14664	142.0
249.15895	128.0
253.19344	140.0
254.20087	84.0
261.16388	79.0
263.18146	78.0
267.21066	98.0
269.23199	83.0
275.17996	119.0
277.1911	95.0
279.21286	85.0
281.22635	126.0
281.29764	191.0
282.27878	1427.0
283.28137	519.0
299.30664	333.0
305.22656	96.0
309.32755	283.0
310.30838	1354.0
311.31677	374.0
323.23331	106.0
327.33795	284.0
328.34009	92.0
338.25964	115.0
345.24969	93.0
361.08963	87.0
430.31561	87.0
444.36887	145.0
476.3606	94.0
565.56616	78.0
565.62408	92.0
566.5697	116.0
566.61768	133.0
567.41882	99.0
568.43762	181.0
569.43243	128.0
572.03284	188.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000045T
PEPMASS=569.417661
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 174.1385; sirius atomic difference: 8C, 18H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045T
SCANS=3307
ADDUCT=[M+H]+
EXACTMASS=568.410360920243
FORMULA=N/A
SPLASH=splash10-0a59-0951000000-d8a00f1e4caa4824b3be
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.07574	2945.1
100.08394	3415.0
101.05981	2309.2
105.07005	34788.7
107.08561	101637.9
107.73601	2254.2
108.08894	8285.2
109.06493	31885.7
109.10129	117646.5
110.10457	9377.3
111.04412	9654.6
111.08053	37531.3
111.11699	4095.0
112.07587	11366.1
113.05961	4507.4
113.07088	7928.6
113.09608	8792.4
114.09141	3011.4
115.07549	2473.2
117.06982	3948.4
119.08128	3132.6
119.08562	78621.9
120.08891	4560.3
121.06493	17325.6
121.10126	102055.8
122.10435	7265.7
123.07619	4242.1
123.08048	44980.8
123.11684	56690.0
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365.28552	3145.2
369.2764	3662.6
370.2746	7794.3
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372.29092	5045.8
373.28937	4197.2
377.28589	3257.3
381.27896	8859.2
381.31177	5110.5
383.29407	2582.7
387.30231	9936.0
388.28445	5046.2
389.28641	4145.7
389.31732	3364.2
391.29803	2274.4
395.29456	4033.9
397.27515	4549.7
399.28925	7387.5
400.29178	2126.0
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404.99677	2216.2
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413.30551	4723.9
415.28397	2442.1
417.30072	6083.8
418.3024	2734.6
419.33127	6248.2
423.28925	5199.9
424.35794	2843.6
425.30612	6433.8
431.31531	2299.1
432.32535	3426.2
435.32684	3309.0
436.3291	3004.7
437.34225	6857.8
438.34512	3106.6
442.36752	9548.6
443.31393	3007.7
445.30951	2586.8
449.35318	3065.9
450.33582	17700.2
453.3363	6827.3
455.35199	3041.1
456.22186	2068.0
457.35013	2233.9
460.37808	14607.4
463.32141	3383.5
465.33435	2686.8
467.3645	10644.7
468.34705	27096.3
469.35114	5778.6
471.34738	9511.3
478.38956	5409.3
479.39273	4520.3
481.33041	3431.4
485.37418	23801.3
486.35815	11281.6
487.36136	2187.0
489.35748	8107.1
495.34543	2822.1
496.40121	2647.7
499.34265	3784.2
500.34662	3238.9
503.38342	12048.5
504.38766	4472.1
521.39612	8411.2
527.38849	4914.7
533.9007	2249.1
539.40607	2458.0
542.8949	2355.4
545.39856	17237.2
546.4007	5656.5
548.41528	2707.2
563.41028	30745.2
564.41351	8551.1
581.42065	67197.9
582.42383	22910.7
583.42493	4837.3
599.43103	19326.3
600.43469	6099.4
686.52722	2735.3
870.11151	2378.6
883.71478	2577.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000045U
PEPMASS=569.429443
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 174.1502; sirius atomic difference: 17C, 18H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045U
SCANS=3308
ADDUCT=[M+H]+
EXACTMASS=568.422143359375
FORMULA=N/A
SPLASH=splash10-0aor-0941120000-62b528be36e070a75e87
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000045V
PEPMASS=569.430115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 174.1509; sirius atomic difference: 17C, 18H, -3O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045V
SCANS=3309
ADDUCT=[M+H]+
EXACTMASS=568.422814746094
FORMULA=N/A
SPLASH=splash10-066r-0942120000-5569612cac6a80e9dd13
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
TITLE=GNPS2LIB0000000045X
PEPMASS=569.43158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 174.1524) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045X
SCANS=3311
ADDUCT=[M+H]+
EXACTMASS=568.424279589844
FORMULA=N/A
SPLASH=splash10-014i-0952120000-679c0c58b39918d4f0cd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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585.45996	52.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000045Y
PEPMASS=569.431091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 174.1519; sirius atomic difference: 17C, 18H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045Y
SCANS=3312
ADDUCT=[M+H]+
EXACTMASS=568.423791308594
FORMULA=N/A
SPLASH=splash10-014i-0942120000-3550372349eac68aa706
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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591.55914	34.0
607.08221	36.0
678.68762	36.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000045Z
PEPMASS=569.431277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 174.1521; sirius atomic difference: 12C, 18H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000045Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000045Z
SCANS=3313
ADDUCT=[M+H]+
EXACTMASS=568.423976914317
FORMULA=N/A
SPLASH=splash10-069d-2930100000-dcf5432f8415f9a8a822
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.14981	4208.6
51.22227	2741.6
51.85607	2972.2
53.03968	3251.8
55.05497	22114.6
56.70933	5261.3
57.07064	17527.4
57.07346	3344.3
58.06577	29422.6
59.04982	13973.4
60.04504	87676.5
67.05488	25078.7
69.07044	37789.7
70.06568	30460.0
71.04973	20536.6
72.04495	4432.0
73.06533	6959.5
74.09696	39781.8
77.04005	2761.4
79.05473	17157.1
81.07037	91879.5
82.07362	5522.5
83.04952	12307.5
83.08601	36755.7
84.0892	3331.4
85.06525	29269.8
86.06088	4288.6
91.05477	15307.3
93.07027	61515.2
94.07346	5488.8
95.04939	3914.7
95.08588	197192.7
96.08922	13618.4
97.06522	16859.5
97.10162	15177.7
98.0967	3602.1
99.08063	26100.9
100.07608	9663.6
105.07018	51946.1
105.07827	4955.7
106.07326	3915.4
107.08578	134561.5
108.08129	5293.1
108.08912	8469.3
109.06501	14532.0
109.10137	192749.5
109.9824	3235.2
110.09678	6954.3
110.10478	16324.9
111.08069	13716.1
111.11701	6454.9
112.07589	11594.2
113.09623	10920.3
117.07001	11307.6
119.08562	134855.9
119.09554	4863.6
120.08881	18129.2
121.0911	7253.1
121.10123	147817.7
122.10474	12049.9
123.08067	46715.9
123.10887	2022.5
123.11685	130949.3
124.1115	7328.3
124.12071	10470.3
125.09608	30407.6
127.11194	6274.9
127.51428	3398.7
129.0701	6792.8
131.08548	41930.9
133.10109	138918.5
134.10498	15477.5
135.08023	13319.8
135.10687	3213.4
135.11673	189550.8
136.12085	20232.7
137.09587	38753.4
137.13235	34390.1
139.11209	11635.3
140.10619	4464.4
141.07069	4528.5
141.12677	4432.1
143.08536	40565.2
144.08917	4594.9
145.10112	97193.9
146.10487	9562.2
147.08028	4870.1
147.1167	94983.3
148.12097	6943.7
149.09634	18783.3
149.13231	49300.8
151.11172	21523.8
151.14798	64325.6
152.14233	29697.7
153.1274	12443.3
155.08554	11948.7
156.09331	3526.4
157.10109	71501.0
157.11514	5924.9
158.10471	9355.7
159.08212	3551.7
159.11665	111594.4
160.12073	13043.1
161.09631	7659.1
161.13234	150219.1
162.13661	15458.4
163.1115	28690.2
163.14798	22901.3
165.12785	14704.2
165.16347	27281.7
167.08627	3632.9
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170.106	5512.1
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172.12056	13018.8
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297.22104	20430.9
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300.23514	4615.6
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333.25775	7380.9
337.24985	5413.3
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344.26404	3726.2
345.25623	3539.7
349.25003	15386.0
350.25317	4821.9
351.26611	9833.7
358.23929	7255.9
363.2684	6915.3
377.27802	3759.8
381.27646	4071.8
401.32166	18691.3
402.32141	9863.7
404.30521	4243.6
405.3165	3903.2
407.33102	17967.8
408.33057	6323.6
419.33005	334937.8
420.26904	5134.4
420.33377	125344.4
421.33466	17018.2
436.35934	11286.4
437.36014	6579.3
451.35678	91741.4
451.42789	4668.4
452.36145	35690.8
453.36133	4099.9
460.353	4600.4
468.38077	13009.0
469.3848	4562.8
478.36734	51628.3
479.37161	23850.4
510.39471	127961.7
511.39728	61378.8
512.40112	17608.9
527.42285	3981.2
569.43359	53592.6
570.42731	16583.3
571.44293	16279.4
572.30249	3748.8
572.41541	5262.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000460
PEPMASS=569.434814
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 174.1556; sirius atomic difference: 17C, 18H, -3O; buddy atomic difference: 17C, 18H, -3O); spectral match to CCMSLIB00005777322, Massbank:MSJ00119 Zeaxanthin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000460
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000460
SCANS=3314
ADDUCT=[M+H]+
EXACTMASS=568.427514453125
FORMULA=N/A
SPLASH=splash10-014j-0931120000-ff5cc76f2c0e9584959a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000463
PEPMASS=569.435425
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 174.1562; sirius atomic difference: 17C, 18H, -3O; buddy atomic difference: 17C, 18H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000463
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000463
SCANS=3317
ADDUCT=[M+H]+
EXACTMASS=568.428124804688
FORMULA=N/A
SPLASH=splash10-0aor-0942110000-b90c227d44227be42026
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000464
PEPMASS=573.466538
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 178.1873; sirius atomic difference: 7C, 22H, 4N, 1O; buddy atomic difference: 17C, 22H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000464
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000464
SCANS=3318
ADDUCT=[M+H]+
EXACTMASS=572.4592384800001
FORMULA=N/A
SPLASH=splash10-059b-0792120000-a493806a1297033d1ab6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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999.44501	124.0
1226.39624	256.0
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1854.8407	220.0
1995.83997	156.0
END IONS

BEGIN IONS
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PEPMASS=574.373331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 179.0941; sirius atomic difference: 10C, 13H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000465
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000465
SCANS=3319
ADDUCT=[M+H]+
EXACTMASS=573.366030525904
FORMULA=N/A
SPLASH=splash10-00fu-0961000000-0154a03e72963acfc75c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000466
PEPMASS=582.406041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 187.1268; sirius atomic difference: 9C, 17H, 1N, 3O; buddy atomic difference: 15C, 13H, 3N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000466
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000466
SCANS=3320
ADDUCT=[M+H]+
EXACTMASS=581.39874073
FORMULA=N/A
SPLASH=splash10-05fr-1895310000-af4e210e40d3c38926f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000467
PEPMASS=583.411865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 188.1327; sirius atomic difference: 17C, 16H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000467
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000467
SCANS=3321
ADDUCT=[M+H]+
EXACTMASS=582.404565234375
FORMULA=N/A
SPLASH=splash10-06dj-0941020000-a76c319f451faa4e313f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000468
PEPMASS=583.412292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 188.1331; sirius atomic difference: 17C, 16H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000468
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000468
SCANS=3322
ADDUCT=[M+H]+
EXACTMASS=582.404992480469
FORMULA=N/A
SPLASH=splash10-0aos-0941120000-bdf033b513957457ae6d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000469
PEPMASS=583.412781
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 188.1336; sirius atomic difference: 17C, 16H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000469
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000469
SCANS=3323
ADDUCT=[M+H]+
EXACTMASS=582.405480761719
FORMULA=N/A
SPLASH=splash10-0a4i-0952120000-07a67484d3ffdc011bc7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=583.413147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.3413
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 188.1339; sirius atomic difference: 17C, 16H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046A
SCANS=3324
ADDUCT=[M+H]+
EXACTMASS=582.40584697
FORMULA=N/A
SPLASH=splash10-001i-0962110000-192a82925a0ede5ac2ff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000046B
PEPMASS=583.449219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 188.17; sirius atomic difference: 18C, 20H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046B
SCANS=3325
ADDUCT=[M+H]+
EXACTMASS=582.44191875
FORMULA=N/A
SPLASH=splash10-067j-0951130000-c38207d0af5e9e4cbec5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000046C
PEPMASS=583.448242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 188.169; sirius atomic difference: 18C, 20H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046C
SCANS=3326
ADDUCT=[M+H]+
EXACTMASS=582.4409421875
FORMULA=N/A
SPLASH=splash10-0a59-0952130000-c973247c1cf40aa0c2ed
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000046D
PEPMASS=583.449097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 188.1699; sirius atomic difference: 11C, 24H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046D
SCANS=3327
ADDUCT=[M+H]+
EXACTMASS=582.441796679688
FORMULA=N/A
SPLASH=splash10-053s-0952130000-e1c984a67204fcc92a16
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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INCHIAUX=N/A
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BEGIN IONS
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SPECTRUMID=GNPS2LIB0000000046F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046F
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000046G
PEPMASS=585.430176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 190.151; sirius atomic difference: 17C, 18H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046G
SCANS=3330
ADDUCT=[M+H]+
EXACTMASS=584.42287578125
FORMULA=N/A
SPLASH=splash10-0a4i-0942120000-838e551ba9fbc80dfbc5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046H
SCANS=3331
ADDUCT=[M+H]+
EXACTMASS=584.419579882813
FORMULA=N/A
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INSTRUMENT_MODEL=Bruker Daltonics maXis series
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000046I
PEPMASS=585.431396
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB0000000046I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046I
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000046J
PEPMASS=585.427429
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 190.1482) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046J
SCANS=3333
ADDUCT=[M+H]+
EXACTMASS=584.420129199219
FORMULA=N/A
SPLASH=splash10-0avs-0952130000-0e8a7e2519cd6e9d3ed5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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887.56628	56.0
946.58289	50.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000046K
PEPMASS=585.42981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 190.1506; sirius atomic difference: 17C, 18H, -2O; buddy atomic difference: 17C, 18H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046K
SCANS=3334
ADDUCT=[M+H]+
EXACTMASS=584.422509570313
FORMULA=N/A
SPLASH=splash10-0671-0941120000-86627333685e7625cef3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000046L
PEPMASS=585.433167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 190.154; sirius atomic difference: 17C, 18H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046L
SCANS=3335
ADDUCT=[M+H]+
EXACTMASS=584.425866503906
FORMULA=N/A
SPLASH=splash10-0aor-0942120000-8268e329c45e107130ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000046M
PEPMASS=586.427551
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 191.1484; sirius atomic difference: 11C, 17H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046M
SCANS=3336
ADDUCT=[M+H]+
EXACTMASS=585.420251269531
FORMULA=N/A
SPLASH=splash10-0a5a-0942120000-16230a208265d516c5eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000046N
PEPMASS=586.434204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 191.155) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046N
SCANS=3337
ADDUCT=[M+H]+
EXACTMASS=585.426904101563
FORMULA=N/A
SPLASH=splash10-0avj-0941010000-329da5ed394e526e3f49
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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773.4361	46.0
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903.97809	48.0
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906.03375	44.0
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1035.10071	46.0
1145.45203	44.0
1145.51746	44.0
1145.60266	46.0
1238.49719	46.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000046O
PEPMASS=587.44574
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 192.1665; sirius atomic difference: 17C, 20H, -2O; buddy atomic difference: 17C, 20H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046O
SCANS=3338
ADDUCT=[M+H]+
EXACTMASS=586.438439746094
FORMULA=N/A
SPLASH=splash10-000i-1951030000-75c62e7e9ebda6729633
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06684	1074.5
81.06754	4975.1
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171.12546	1664.6
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173.09181	7519.8
173.09398	14198.7
173.09613	17393.4
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173.10046	8849.0
173.10262	3540.7
173.12405	3819.8
173.12621	20655.9
173.12837	53811.5
173.13052	89670.6
173.13269	103286.0
173.13486	72485.1
173.13701	38628.8
173.13918	11582.5
173.14133	3936.0
175.10303	1687.9
175.10522	6552.3
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175.10962	29240.4
175.11182	34633.3
175.11401	24302.5
175.11621	12480.1
175.11841	2468.5
175.13811	597.8
175.1403	5745.3
175.1425	25918.7
175.1447	53887.0
175.1469	83067.0
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177.12488	21834.2
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177.13383	5493.8
177.13606	2404.8
177.15607	3611.9
177.15831	15846.3
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177.16502	39439.9
177.16725	23791.5
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183.10669	316.3
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187.11	22474.1
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187.13657	2182.3
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187.14627	93566.5
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187.15356	31251.7
187.15599	8248.6
187.15842	2582.4
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197.12683	26465.4
197.12946	49661.7
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199.11288	17705.4
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201.15953	63849.9
201.16223	99999.7
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215.15134	2009.6
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307.21255	10594.6
307.21768	4022.5
307.22278	2335.3
307.22787	8563.0
307.233	21339.3
307.2381	35155.9
307.24323	39498.5
307.24832	26594.8
307.25342	13213.3
307.25854	3388.9
309.20401	2937.2
309.20917	9542.8
309.21432	19338.1
309.21948	28481.8
309.22464	24826.4
309.2298	14887.4
309.23495	5215.2
309.24011	1079.7
309.24527	5941.1
309.25043	14715.6
309.25558	17369.9
309.26077	14300.2
309.26593	7916.4
309.27109	2434.6
311.22009	3378.7
311.22531	8649.6
311.23053	17312.7
311.23572	24969.5
311.24094	20805.7
311.24615	11979.6
311.25134	4178.6
313.2034	5283.1
313.20865	9838.5
313.2139	12249.3
313.21915	10619.7
313.22443	6109.4
317.20593	1795.7
317.2113	5174.1
317.21664	14037.7
317.22202	23448.8
317.22739	27482.0
317.23273	19919.5
317.2381	7384.9
317.24347	2560.1
319.21976	2154.5
319.22516	4574.2
319.23059	14021.4
319.23599	23831.1
319.24139	30718.6
319.2468	23971.3
319.25223	13629.5
319.25763	4081.5
321.20367	1554.8
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321.22003	12648.0
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321.23642	3884.2
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321.25827	35226.3
321.26373	23180.4
321.2692	10657.3
321.27466	1418.1
323.21713	2262.3
323.22266	5911.8
323.22815	14862.9
323.23367	24530.8
323.2392	25452.2
323.24469	16232.9
323.25021	7460.2
323.25574	1500.0
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325.23849	8653.3
325.24405	18995.4
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325.25519	29899.4
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325.27188	3051.0
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331.24597	10102.3
331.25168	5038.6
333.23932	2547.3
333.24509	6239.8
333.25085	12433.4
333.25662	19494.2
333.26242	12048.8
333.26819	7278.4
333.27396	2626.9
335.22162	4466.7
335.22745	9220.2
335.23325	17425.9
335.23907	16706.0
335.2449	8091.8
335.25073	3399.1
335.25656	4021.1
335.26236	9460.0
335.26819	15771.8
335.27402	17121.2
335.27985	12777.8
335.28568	6513.6
337.2334	3037.1
337.23926	11434.0
337.24515	22076.7
337.25101	31673.3
337.2569	26719.4
337.26276	15544.2
337.26865	5117.4
337.27451	2388.7
339.25162	2736.8
339.25754	7957.5
339.26346	19318.8
339.26941	21227.2
339.27533	13769.2
339.28125	6222.1
339.28717	2263.8
341.23404	4893.1
341.24002	9871.0
341.246	13256.8
341.25198	12237.0
341.25797	7343.0
341.26395	2202.7
345.23926	2925.0
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345.25143	14445.3
345.25751	17084.8
345.26358	14374.6
345.26968	8486.4
345.27576	3308.5
347.25607	3083.2
347.26221	8613.5
347.26834	13629.9
347.27448	14169.3
347.28061	9924.0
347.28677	4311.1
349.23489	3316.9
349.24106	10809.6
349.24725	19341.9
349.25345	23262.5
349.25964	15651.1
349.26584	7270.3
349.27203	2464.1
351.24313	1965.7
351.24936	5286.5
351.25562	20147.9
351.26187	36789.7
351.2681	48212.5
351.27435	36494.0
351.28061	20015.8
351.28683	5523.8
351.29309	2722.4
351.29935	8989.3
351.3056	10533.6
351.31186	8090.3
351.31808	3844.8
353.23099	3226.5
353.2373	7847.1
353.24359	11363.2
353.24988	10634.3
353.2562	5994.5
355.25482	5721.3
355.26117	9570.9
355.26755	10272.6
355.2739	7294.3
355.28024	3015.9
357.24484	6304.5
357.25125	9888.8
357.25766	10500.5
357.26407	7636.5
357.27048	3429.3
359.25165	2337.1
359.25812	6458.9
359.26456	13990.0
359.27103	20806.0
359.2775	18317.2
359.28394	8580.5
359.29041	3697.9
361.23633	4654.3
361.24283	9206.8
361.24936	12023.6
361.25586	10488.9
361.26236	5500.5
361.27539	2252.6
361.28192	6718.2
361.28842	9919.8
361.29495	8493.9
361.30145	4227.7
363.24405	1630.3
363.25061	5094.8
363.2572	13741.6
363.26376	22927.5
363.27032	23912.6
363.27689	15465.9
363.28345	7603.7
363.29004	2278.7
363.2966	4681.0
363.30316	8805.6
363.30972	11174.3
363.31631	10050.0
363.32288	6743.2
363.32944	3403.9
367.24344	4576.5
367.25012	10668.4
367.25677	16690.8
367.26346	18424.4
367.27014	14325.4
367.27682	7410.1
367.28348	2372.1
373.23727	4050.1
373.24411	7421.5
373.25098	8694.2
373.25781	6715.4
373.26465	2986.3
375.24258	361.7
375.24948	7905.0
375.25638	19404.1
375.26328	31744.8
375.27017	33897.6
375.27707	23212.2
375.28397	12349.0
375.29086	3034.2
377.25714	1914.7
377.2641	7568.4
377.27106	17830.0
377.27798	29006.8
377.28494	31954.8
377.2919	21211.1
377.29886	10121.6
377.30582	1131.0
379.24594	6234.1
379.25293	13285.7
379.25995	18555.8
379.26694	17598.7
379.27396	11022.3
379.28098	4047.1
381.25754	1886.5
381.26462	5587.3
381.27167	10402.8
381.27875	18779.9
381.2858	11244.1
381.29285	6409.5
381.29993	2070.5
387.24475	2559.1
387.25198	7037.6
387.25922	12640.9
387.26645	14339.8
387.27368	10194.1
387.28091	3759.0
389.26944	3369.7
389.27673	7638.3
389.284	9720.5
389.29129	7545.0
389.29858	2956.1
391.27332	1254.9
391.28067	4895.4
391.28799	14721.7
391.29535	21769.7
391.3027	20211.7
391.31003	12050.8
391.31738	4891.4
391.32474	1685.0
393.25574	4137.6
393.26312	15924.3
393.27054	28262.6
393.27792	35929.8
393.28534	27159.9
393.29272	15333.2
393.30011	5841.1
393.30753	1505.2
403.27466	3325.9
403.28235	9364.0
403.29004	16250.9
403.29773	19068.5
403.30539	15290.0
403.31308	7907.7
403.32077	2529.0
405.29492	2947.0
405.30267	7724.9
405.31039	12158.7
405.31815	17563.6
405.32587	9310.4
405.33362	4583.6
405.34137	1557.9
407.26801	4014.2
407.27582	9736.8
407.2836	15792.4
407.29141	17372.8
407.29919	12627.3
407.30701	5116.7
415.28214	2796.0
415.29016	6568.7
415.29819	8754.9
415.30621	7202.0
415.31427	2956.4
417.28827	1296.9
417.29636	4779.5
417.30444	9986.4
417.31253	19784.8
417.32062	12091.4
417.3287	7469.1
417.33679	2824.5
419.30896	1764.9
419.31711	6708.2
419.32526	18522.6
419.3334	21060.0
419.34155	13554.3
419.3497	5920.0
419.35785	2520.7
429.2901	3458.9
429.29852	8608.3
429.30698	16302.6
429.3154	21207.8
429.32385	15441.0
429.33228	6777.3
429.34073	2410.0
435.30936	4764.1
435.31796	9036.2
435.32657	11082.2
435.33521	9503.9
435.34381	5823.8
443.30072	1808.7
443.3096	6828.1
443.31845	13619.8
443.3273	18118.9
443.33615	17111.9
443.345	11518.4
443.35385	5292.9
447.29395	2413.6
447.30292	6983.8
447.31189	13557.3
447.32086	17570.7
447.32983	15746.8
447.33881	9536.8
447.34778	3393.5
461.31793	7859.2
461.32733	18988.4
461.3367	30711.7
461.34613	30872.3
461.35553	20961.4
461.36493	5332.0
461.37433	1085.1
485.34851	5050.5
485.35867	10954.7
485.3688	16075.3
485.37894	16812.7
485.3891	12604.2
485.39923	6434.5
487.37323	5121.6
487.38345	9034.0
487.39365	11078.0
487.40387	9736.8
487.41406	5896.3
489.34903	4919.9
489.35931	8732.2
489.36957	10794.1
489.37985	9796.8
489.39011	6351.6
503.36154	4195.7
503.37225	10845.9
503.38297	18990.1
503.39368	21703.0
503.40439	14185.1
503.4151	5975.6
503.42581	2013.6
511.34918	437.5
511.36014	7280.5
511.37109	19919.7
511.38208	33677.6
511.39304	40398.4
511.40402	30113.0
511.41498	17438.1
511.42596	5917.4
511.43692	1995.6
513.34186	3987.2
513.35291	8278.6
513.36395	11660.3
513.375	11708.2
513.38599	8480.0
513.39703	4228.9
529.36182	3193.4
529.37341	17036.0
529.38495	38886.9
529.39648	62633.9
529.40808	64178.1
529.41962	41086.5
529.43115	19355.5
529.44275	4612.1
529.45428	796.0
533.38306	4843.6
533.39471	9814.5
533.40643	12939.2
533.41809	11720.9
533.42981	7056.7
533.44147	2420.7
541.19159	4471.2
541.20355	7630.3
541.21552	8670.2
541.22742	6933.8
541.23938	3688.9
541.40662	3083.4
541.41858	7494.0
541.43054	11072.5
541.4425	11296.7
541.45447	7973.8
541.46637	3442.3
551.37622	1905.1
551.38855	11929.1
551.40082	35522.0
551.41309	60632.0
551.42535	74229.0
551.43768	54278.5
551.44995	30222.4
551.46222	8908.6
551.47449	1710.7
553.40894	4511.6
553.42133	9608.3
553.43365	13534.5
553.44598	13147.8
553.45837	8591.8
553.4707	3300.4
557.40698	5640.4
557.41943	8610.5
557.43195	9846.0
557.44446	8516.3
557.45691	5310.3
559.42224	6425.2
559.43481	12410.1
559.44733	15769.2
559.4599	13831.4
559.47247	8081.3
559.48499	2817.8
569.32928	860.2
569.34216	5879.8
569.35504	7043.7
569.36792	6300.5
569.38086	10590.2
569.39374	40464.1
569.40662	135346.2
569.41956	247686.3
569.43243	347285.8
569.44531	296413.0
569.45819	178670.0
569.47107	70035.6
569.48401	17680.5
569.49689	4890.9
569.50977	4528.4
587.32135	1501.4
587.33484	7202.7
587.34833	29473.7
587.36188	37186.0
587.37537	34293.3
587.38885	42778.7
587.4024	125491.6
587.41589	400803.8
587.42938	726812.1
587.44293	1009354.8
587.45642	852381.9
587.46991	512540.5
587.4834	198293.2
587.49695	53881.3
587.51044	18147.4
587.52393	12883.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000046P
PEPMASS=588.435325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 193.1561; sirius atomic difference: 11C, 19H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046P
SCANS=3339
ADDUCT=[M+H]+
EXACTMASS=587.428024988431
FORMULA=N/A
SPLASH=splash10-0ab9-0951000000-786e9ef9f63b0a88ffc8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.08362	3575.6
103.72608	2225.6
105.06993	41505.0
106.07343	2356.7
107.08556	90890.6
107.08922	4663.8
108.08884	7025.1
108.91454	2478.0
109.06484	25262.2
109.10124	114891.9
109.10431	1752.5
110.06805	2050.7
110.10448	10283.8
111.04432	2392.6
111.08047	36900.7
111.11684	6194.1
112.07574	8933.8
112.08366	4199.5
113.05978	3441.7
113.07098	4806.3
113.09612	16338.1
115.07531	5620.8
117.06969	3147.8
119.08558	64575.2
120.08868	5352.2
121.06498	9826.6
121.1012	88920.5
122.10452	8924.0
123.08048	36119.6
123.11684	62705.2
124.08376	2825.5
124.12009	7174.3
125.05946	3952.2
125.09615	30779.0
126.0911	2302.5
126.09927	4852.3
126.12773	6727.2
127.07536	24071.9
127.08656	10019.4
128.14337	2793.0
129.06996	3129.0
129.09113	2681.5
131.08542	14935.8
133.10121	64816.9
134.10429	7561.4
135.08035	12826.6
135.11682	71277.7
136.08336	1867.3
136.12029	10467.1
137.0961	19131.6
137.13258	14042.8
138.13602	2040.8
139.07529	5426.8
139.11177	29925.3
140.10689	4582.4
140.11522	4790.0
141.09097	24811.3
141.10222	3306.1
142.09438	2855.1
142.15863	1832.5
143.07036	7357.2
143.08551	8040.6
144.11011	1894.8
145.08594	5439.9
145.10126	44271.7
146.10443	4857.9
147.08026	5109.4
147.11687	76222.2
147.1228	2704.2
148.12013	9872.7
149.09625	30993.7
149.13263	38459.9
150.09157	2133.6
150.13579	2357.7
151.0753	2561.4
151.11185	37347.6
151.1481	9809.0
152.10701	3782.8
152.11484	3730.6
153.09126	5383.4
153.12752	42934.4
154.12256	12102.6
154.13052	4445.5
155.10701	9059.1
157.08655	1794.8
157.10152	9218.6
157.12248	6931.6
158.15385	4132.3
159.11702	53117.9
160.12019	7690.8
161.09644	9966.3
161.13263	53434.2
162.13576	5848.5
163.112	23479.3
163.11842	3287.0
163.1483	56786.4
164.11517	6567.3
164.15175	5205.2
165.12756	29111.1
165.16405	6761.8
166.12271	12696.3
166.12982	3108.4
167.10674	8730.8
167.13049	4024.6
167.14328	3832.4
168.13817	4398.8
169.10147	4025.6
169.12233	5652.1
169.13345	5006.6
170.11717	2249.5
170.19084	3734.4
171.11694	20231.8
171.14928	7167.7
172.12042	3010.6
173.09612	4739.5
173.13268	44979.9
174.13582	4675.2
175.11177	14024.5
175.14825	43097.1
176.13585	3787.5
176.15147	8713.2
177.12759	19497.7
177.16386	20026.4
178.12265	3160.7
178.16653	2177.9
179.10654	5690.3
179.1429	14124.2
179.17952	7688.2
181.12227	20875.2
181.15865	9116.6
183.11681	6902.1
183.13808	25088.3
185.11725	3899.7
185.13248	17242.2
185.16489	6597.8
186.13618	2404.8
187.11163	4169.7
187.14825	40719.5
188.1515	4719.3
189.12741	19289.1
189.16377	33831.8
190.16692	5163.8
191.14305	12276.9
191.17931	7039.0
192.13812	2732.4
193.12234	5842.1
193.15898	13471.4
194.15398	6581.3
195.11699	2476.6
195.13803	5348.3
196.1425	2052.4
196.16972	29252.7
197.13295	9546.5
197.17296	3672.6
198.18533	8921.9
199.1333	2379.7
199.14851	16883.8
201.127	2109.0
201.15929	73804.0
202.16486	3526.9
203.12747	2358.0
203.14323	21351.3
203.17953	18013.9
204.13794	2763.6
204.14648	3891.0
204.18285	2648.1
205.15887	17313.8
205.1953	12717.2
206.1541	51520.4
207.13805	21907.6
207.15752	4655.2
208.14099	2789.9
209.13242	4633.8
209.15324	10480.0
211.13278	2038.6
211.14865	11539.3
211.16978	2356.3
211.18001	2347.3
212.15125	2881.3
213.1636	19948.8
213.19614	30866.3
214.16609	3484.9
214.19955	3661.2
215.1433	6874.7
215.17973	16155.5
216.14647	2870.8
216.18349	3000.7
217.15891	11080.9
217.1951	7310.5
218.15331	2672.0
219.17453	6369.5
220.16953	20198.6
221.15363	27633.3
221.17226	2854.8
221.18974	4442.3
222.14847	3687.2
222.15779	3615.5
222.18526	7521.8
223.14862	5579.4
223.16946	6634.2
223.1806	19591.2
223.2054	3791.2
224.16463	56035.6
224.18251	3581.2
224.20045	2835.6
225.14897	15965.6
225.16319	13417.6
225.19621	2478.7
227.14366	2021.1
227.16539	1965.4
227.17957	15268.2
229.15862	8082.8
229.19537	9616.8
231.17471	12781.5
232.16953	16757.1
232.17874	2045.0
232.20638	2579.3
233.15382	8113.5
233.19012	4520.9
234.18512	14842.1
235.16917	7207.9
235.18932	2146.3
237.16389	5963.6
237.18492	5936.6
237.1964	7216.9
238.18028	7504.3
239.16432	10728.6
239.17883	8452.2
239.21136	10194.4
240.1956	3475.1
241.15904	6143.1
241.19116	63168.0
242.17545	3592.4
242.1949	8017.8
243.16061	4128.8
243.17433	7695.5
243.19087	5591.8
243.21075	5587.7
245.19022	8661.1
245.22641	12517.3
246.18515	8359.8
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247.2058	3439.5
248.16408	3654.0
248.20097	48251.2
249.16501	2998.1
249.18506	60086.7
249.19594	2994.5
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266.2308	3979.3
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287.20132	3615.9
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294.22607	3777.7
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297.22128	6925.9
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299.23615	8160.3
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327.26883	3271.7
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365.26825	3519.1
370.27313	4195.6
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373.2861	3337.5
379.29764	3512.2
381.2782	3285.3
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383.29391	3960.9
385.27078	2342.7
387.3017	3682.8
388.28403	2432.9
389.31357	2321.9
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397.30927	3633.3
399.28931	5075.5
399.32584	2057.6
401.30496	4836.8
405.31201	4740.5
409.30997	6351.4
413.30496	2930.0
415.32156	5147.5
417.30005	3557.1
424.35846	3312.7
425.30505	4530.8
426.31519	1967.5
427.32056	2632.6
432.3273	4301.1
433.32941	3832.7
437.34128	2184.4
440.3504	2540.9
442.36734	8407.2
443.31708	4237.7
447.34973	2371.4
450.33661	8328.4
451.33975	3258.7
455.35178	3877.3
460.37814	8149.6
465.33371	2865.9
467.36081	7342.3
468.34503	19172.2
469.35126	4875.3
473.36346	2630.3
478.38879	5678.8
479.39175	3694.9
483.34702	2011.0
485.37341	20658.5
486.35281	9598.7
487.36038	3272.6
496.39914	4083.1
503.38367	16112.9
504.38644	6036.1
516.02118	1938.0
521.39508	7889.2
522.39978	3087.3
529.40332	2869.7
545.39862	2525.0
547.4137	6503.9
548.41754	3556.4
557.41406	1939.3
564.4082	2190.7
565.4256	11635.9
566.42975	5325.3
568.52417	1810.4
581.42157	6062.1
582.42267	4709.0
583.4364	12041.5
584.43842	6398.9
599.43048	2856.6
600.43475	2625.3
601.44763	2531.1
605.45514	2732.5
606.45496	3031.0
717.09308	2058.0
734.54431	1997.2
837.62738	2954.0
844.67255	2050.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000046Q
PEPMASS=589.422693
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 194.1435; sirius atomic difference: 10C, 18H, 4N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046Q
SCANS=3340
ADDUCT=[M+H]+
EXACTMASS=588.4153926500001
FORMULA=N/A
SPLASH=splash10-015a-1796320000-66801d6f595a301d3227
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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571.4339	204.0
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589.32526	212.0
589.42828	624.0
590.3681	164.0
590.43024	316.0
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591.49127	76.0
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632.85254	156.0
643.03998	268.0
665.32941	120.0
671.83154	100.0
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869.71722	132.0
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1334.7395	216.0
1577.84363	152.0
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1780.72241	208.0
1869.79797	140.0
1904.57397	144.0
1935.96008	200.0
1974.15088	196.0
END IONS

BEGIN IONS
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INCHI=N/A
INCHIAUX=N/A
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213.12634	8985.6
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282.22928	6379.7
296.0325	4440.7
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484.27188	77118.5
485.27365	20393.0
502.27878	19651.5
503.289	8095.0
599.32867	8257.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000046S
PEPMASS=599.265374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046S
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MS2_EXPLAINED_INTENSITY=N/A
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81.07007	1971.6
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101.50477	1409.7
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107.04924	2003.9
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109.06485	1593.4
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111.08054	1342.2
116.07063	6250.2
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120.08099	6020.2
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126.02212	10481.9
131.08583	2071.1
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137.06	4443.7
145.10164	2152.2
147.11711	2883.6
156.98067	1212.3
157.1013	1626.1
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167.2943	1233.7
171.11687	2718.0
175.14767	1249.9
177.05443	2111.1
180.1019	5111.3
195.11739	1861.6
199.14774	2180.1
206.11774	3008.9
211.14828	1482.6
213.12442	4263.3
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229.15817	1621.1
241.15854	2406.2
263.13947	3515.3
271.1651	2021.6
273.18506	1538.4
277.70837	1296.0
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281.22681	9486.6
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302.14975	4922.7
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323.23712	16272.5
324.23993	4208.1
339.99902	1522.5
346.85452	1567.1
393.34302	1249.8
448.25211	15795.9
449.25519	4620.5
466.26196	5110.7
467.26639	2069.3
484.27243	5914.5
502.2821	1826.7
END IONS

BEGIN IONS
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PEPMASS=599.267468
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB0000000046T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046T
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ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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CHROMATOGRAPHY=LC
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52.58182	835.5
54.15766	970.7
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56.50112	1002.1
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109.1015	1560.2
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116.07079	3501.7
119.08566	1859.9
120.08118	1901.2
120.94049	1185.7
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143.74591	1215.6
150.46107	1163.7
162.09154	1372.4
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171.11635	1209.8
179.07082	1362.7
206.11807	2164.9
213.12527	1836.9
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237.15862	1458.2
281.22678	5073.2
305.22513	2106.4
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324.24057	2158.4
448.25204	6405.3
481.63492	1474.6
484.27332	1817.3
618.84882	1571.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000046U
PEPMASS=599.267531
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 203.9883) [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046U
SCANS=3344
ADDUCT=[M+H]+
EXACTMASS=598.2602310333671
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
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CHROMATOGRAPHY=LC
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382.0249	1298.3
448.25211	8930.6
449.25555	2234.2
466.26364	4096.5
484.27417	1818.6
END IONS

BEGIN IONS
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PEPMASS=599.267612
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 203.9884) [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046V
SCANS=3345
ADDUCT=[M+H]+
EXACTMASS=598.260312054664
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
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CHROMATOGRAPHY=LC
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324.24112	1947.8
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448.25345	6330.5
484.27377	1510.1
END IONS

BEGIN IONS
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PEPMASS=599.267749
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB0000000046W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046W
SCANS=3346
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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334.01358	1348.7
337.98846	1299.7
448.25137	4530.9
484.27322	2163.2
539.20081	1763.9
END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046X
SCANS=3347
ADDUCT=[M+H]+
EXACTMASS=598.2604762535381
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
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180.10202	1997.0
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263.13898	1451.4
265.11862	2312.3
267.17224	1384.8
273.14365	1597.8
281.22729	4861.5
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305.20563	1217.3
305.22641	2007.4
323.23691	9564.8
324.24051	3883.7
403.09766	1257.3
406.68387	1194.3
448.25287	7153.7
466.26193	2330.4
484.27344	2752.6
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000046Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000046Y
SCANS=3348
ADDUCT=[M+H]+
EXACTMASS=598.26069421744
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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199.14824	1427.1
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261.4231	1328.2
279.21091	1927.0
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282.23044	3313.3
284.73798	1260.5
305.22681	4268.1
318.01309	1500.1
323.23785	14685.7
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344.93356	1277.2
352.0564	1271.1
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448.25204	15287.3
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466.26251	4161.9
467.26855	1604.9
484.27338	4500.4
533.2605	1381.1
550.52155	1375.5
577.16089	1215.2
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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EXACTMASS=598.401513476563
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BEGIN IONS
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 206.1437; sirius atomic difference: 17C, 18H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000472
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000472
SCANS=3352
ADDUCT=[M+H]+
EXACTMASS=600.415612597656
FORMULA=N/A
SPLASH=splash10-0aos-0942120000-9d88f96efec2dda2234d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000473
PEPMASS=603.498384
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 208.2192; sirius atomic difference: 15C, 28H; buddy atomic difference: 15C, 28H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000473
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000473
SCANS=3353
ADDUCT=[M+H]+
EXACTMASS=602.49108352
FORMULA=N/A
SPLASH=splash10-0udi-1665659000-552dad71c38c7f57b80a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000475
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000476
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FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
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99.04485	5065.3
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101.06078	24314.3
101.91597	2703.5
104.10742	3478.8
105.06992	234928.1
106.07436	24701.9
107.05015	3804.7
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107.66833	2543.8
108.08904	21245.0
109.06487	48029.9
109.1012	142978.9
110.10583	13593.7
111.08168	15724.7
111.1181	17097.4
113.06092	16034.1
115.05544	3798.0
115.07633	4662.2
117.06989	175382.6
118.07471	16233.3
119.07769	13429.9
119.08562	245475.8
120.08916	20942.9
121.06487	23465.4
121.09309	12969.4
121.10123	213436.7
122.10616	16781.5
123.0807	32072.4
123.1168	64356.8
124.12157	3383.2
125.09756	6710.9
127.07547	42868.0
128.06293	4768.5
129.06998	139351.3
130.0746	11537.4
131.07654	15902.6
131.08569	299830.1
132.09084	26114.4
133.06604	10904.4
133.0919	9044.8
133.1013	181063.7
134.10471	20888.6
135.08054	69997.4
135.11696	97011.5
136.12146	6389.0
137.09798	13569.7
137.12344	6812.5
137.13263	59028.1
138.13754	3693.0
139.0771	4213.7
139.11374	4605.9
141.06993	85759.9
142.07721	3575.2
143.08559	153620.1
144.09186	17432.8
145.091	11046.4
145.10126	197596.4
146.10661	30491.8
147.08052	61488.3
147.11693	102844.5
148.08615	3024.7
148.11142	2360.0
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149.08519	5189.3
149.09615	105397.5
149.13246	68773.1
150.10172	12567.1
150.13762	5370.8
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152.15338	3054.7
153.07132	4828.4
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155.08551	128363.2
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203.14417	8112.3
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204.18465	4266.5
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205.12563	43953.4
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207.11995	70964.1
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209.09735	22999.8
209.1324	57782.8
210.1395	13195.2
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212.11954	5937.9
212.15546	16155.9
213.12845	38634.7
213.16391	89386.3
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214.17178	15794.2
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215.18275	57466.5
216.18517	5033.1
217.10405	12071.8
217.12546	32278.8
217.16209	13684.5
217.19899	17898.9
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219.11981	56175.5
219.14119	27989.3
219.17783	15965.1
219.21329	5852.7
220.12395	10614.3
220.14476	12089.6
221.09961	5133.1
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221.15546	15877.7
221.22766	3665.3
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223.11197	29386.5
223.15131	39378.7
223.17206	13184.8
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225.16727	61871.0
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227.14619	18507.2
227.18314	57401.5
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229.1219	38041.9
229.161	5696.9
229.1949	26591.1
230.20239	4439.6
231.11945	16245.0
231.14117	24566.8
231.17754	13276.3
231.21407	10335.1
232.12506	6049.7
233.13538	42990.2
233.15614	18146.8
233.22899	3738.4
234.13937	4835.4
235.1151	18932.3
235.14867	34887.7
235.1701	8267.4
236.15431	5977.9
237.12756	39385.9
237.16646	38110.5
237.18829	31614.8
238.13452	3876.5
238.17061	10371.6
239.14363	29885.2
239.1792	73600.7
240.18666	12179.7
241.12219	21855.8
241.15967	9793.1
241.17154	4338.8
241.19482	44572.3
242.12836	3699.4
242.20047	6641.7
243.11734	6709.3
243.13741	32815.9
243.17722	10627.5
243.2114	20267.4
244.12335	3468.2
244.14749	11231.2
245.13586	20729.2
245.1572	14051.1
245.19081	5110.6
245.2298	4309.6
246.13791	4274.9
247.15121	23806.5
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249.16354	21906.3
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251.14336	27894.9
251.1785	52166.2
251.20097	9822.8
252.18648	19073.0
253.12543	12355.9
253.16252	12678.0
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254.20326	17442.8
255.13773	34009.4
255.17827	12588.4
255.2097	20463.3
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259.15131	24108.8
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261.13016	6850.8
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263.14343	22520.3
263.18182	18520.4
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267.13779	28031.7
267.18234	7839.5
267.20987	44375.8
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268.21768	11319.3
269.15723	30470.6
269.19333	17729.4
269.22998	6093.1
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275.14508	4466.0
275.20261	29802.0
276.20935	3588.3
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277.19754	17584.8
277.22064	15977.5
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279.17947	12676.1
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281.1553	25202.5
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281.23041	20833.1
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283.24512	4897.4
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285.18912	13805.5
285.22504	21944.2
286.22736	4801.0
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287.20544	13452.3
289.16245	11328.2
289.19177	5281.3
289.21973	26737.3
290.22446	4877.3
291.17889	11866.0
291.21472	25613.5
292.21652	4135.8
293.15732	12182.4
293.19406	12707.1
293.22986	22478.1
294.16034	3528.5
294.23254	4974.0
295.17322	20189.6
295.20972	19613.1
295.2464	14634.3
296.17987	4465.0
297.18927	15584.6
297.22644	9015.6
297.26245	13845.1
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299.27567	3573.2
301.16232	5115.2
301.21921	23884.6
303.17789	13735.3
303.23325	83506.6
304.23782	20514.6
305.19482	10116.3
305.22974	10352.0
306.19958	3587.0
306.23291	6474.4
307.17288	17302.1
307.20926	19407.9
307.24521	14152.3
308.21344	4561.9
309.18881	15875.1
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309.26196	10771.9
310.19254	5206.7
310.228	4155.4
311.20377	15354.3
311.24133	8455.5
311.2785	11633.7
312.20975	4226.3
312.24469	4437.0
312.28024	6245.6
313.21707	23611.6
313.29309	5109.0
314.22495	5023.9
315.17926	4040.4
315.23593	24724.4
317.19296	6139.4
317.25406	11673.4
318.23135	3992.6
319.17389	5256.6
319.2092	12100.9
319.24603	17085.3
321.18939	6879.9
321.22565	22751.6
321.2623	13943.3
322.19519	3699.9
323.20508	16096.2
323.24063	10520.5
323.27832	11803.5
324.20728	4046.3
325.21481	21660.0
325.29205	6179.7
327.23224	36056.8
328.23987	10272.8
329.19333	6846.7
329.25217	31688.9
331.20847	5898.4
331.24759	11902.0
332.27637	3774.8
333.18982	6104.5
333.22549	14544.0
333.26086	4450.9
334.22824	4800.3
335.20416	8626.8
335.24167	12715.2
335.27664	4681.4
337.22235	16691.0
337.29535	15522.1
339.23203	29163.5
340.23767	8814.8
341.24896	45058.8
342.25522	5517.5
343.27005	5716.7
345.2251	5362.5
345.26321	4007.3
347.20279	5660.1
347.24097	11807.1
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349.22076	3889.2
349.25732	10510.4
349.29376	9816.6
351.2381	13382.2
351.311	18259.5
352.24139	4102.3
352.31268	3690.6
353.24869	31373.9
354.25552	6183.2
355.26663	26592.3
356.27344	4105.9
359.24011	6025.6
361.25769	13408.9
363.31226	12219.5
365.24902	22322.9
366.25937	12213.8
367.26334	39389.6
368.27307	16844.5
369.28354	17527.1
370.28793	6884.0
373.21744	4872.2
375.27271	10830.2
377.32712	11725.2
379.26361	34679.3
380.27216	5770.1
381.28455	17391.4
383.22906	5610.6
393.27802	23471.4
394.29031	5169.5
395.29865	5205.5
399.33405	14473.0
400.33292	4866.5
401.28705	4688.9
405.28241	9674.0
406.28821	4239.7
407.29489	22201.0
408.30365	11158.9
413.34933	3950.5
415.29221	6468.4
417.28635	15230.3
419.29428	4325.1
421.31485	4358.5
423.33258	11804.4
424.33661	5471.2
425.2916	5037.6
425.35037	19597.5
426.35071	6532.2
427.29962	3970.3
431.29742	4408.4
432.30545	3840.1
437.34616	19226.4
438.35443	12482.1
439.30774	10550.0
439.36542	16192.2
440.30536	3501.4
440.36682	4663.3
441.30978	14613.3
443.3118	4379.4
447.34653	84659.5
448.35825	17003.4
449.35461	11347.1
451.36472	6627.3
453.31207	12850.2
454.31406	6401.1
455.32483	15669.2
457.31995	22167.1
458.32086	4973.2
463.36365	13185.6
464.37033	4023.5
465.37909	11945.3
467.32498	10909.8
469.33762	7564.2
477.37482	38739.7
478.37811	29638.5
479.39545	10922.0
481.33838	7858.8
485.38541	3911.7
491.39612	10465.0
493.33221	25925.3
494.3371	25848.3
495.35098	5414.6
499.35818	3883.0
507.35126	4874.3
551.43402	13969.6
552.43793	6535.7
562.51617	3173.7
569.43542	39794.2
570.43579	24783.6
587.44513	40846.7
588.44775	20569.2
605.31952	11469.1
605.36676	13962.1
605.45612	338262.1
606.45935	177840.5
607.46313	28889.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000477
PEPMASS=605.456243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 210.177; sirius atomic difference: 17C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000477
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000477
SCANS=3357
ADDUCT=[M+H]+
EXACTMASS=604.448943213681
FORMULA=N/A
SPLASH=splash10-00e9-2930000000-8ed9729da1193591dcbb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.29742	2525.7
50.29775	4405.7
50.29809	5265.0
50.29843	4745.9
50.29877	3301.7
55.05368	2286.3
55.05407	12207.1
55.05446	27729.2
55.05485	44026.0
55.05524	43101.5
55.05562	26669.3
55.05601	11382.3
55.0564	2162.8
57.03326	2705.4
57.03366	5829.9
57.03407	8433.5
57.03448	8836.5
57.03489	6746.2
57.0353	3570.9
57.06914	2186.0
57.06955	11600.6
57.06996	26071.2
57.07037	41606.9
57.07078	42714.2
57.07119	27865.7
57.07159	13710.9
57.072	3882.2
57.07241	2439.3
59.04874	2002.3
59.04917	6420.0
59.0496	11110.6
59.05003	13197.0
59.05046	11370.1
59.05089	7060.0
59.05132	3064.2
65.48277	2740.3
65.48328	5570.1
65.48378	7331.3
65.48428	6952.5
65.48479	4741.2
65.48529	2133.5
65.66209	2258.0
65.66259	5248.4
65.66309	7211.2
65.6636	6549.8
65.66411	3768.2
67.05257	269.4
67.05309	5419.4
67.05361	22196.0
67.05413	45226.0
67.05465	69431.6
67.05517	67541.9
67.05569	42936.3
67.05621	20081.0
67.05673	5239.4
67.05726	1030.1
67.27187	2214.9
67.27239	4733.5
67.27291	7582.8
67.27344	7625.4
67.27396	4452.0
69.03235	2414.5
69.03289	6205.9
69.03343	11247.8
69.03398	14759.8
69.03452	14344.0
69.03506	10204.8
69.03561	4970.0
69.06774	1803.9
69.06828	3833.0
69.06883	15194.1
69.06937	52036.5
69.06992	97189.2
69.07047	138018.8
69.07101	118871.7
69.07156	71665.8
69.0721	28047.8
69.07264	6923.6
69.07319	2648.5
71.04763	2398.8
71.0482	13816.6
71.04877	34574.2
71.04934	57083.7
71.0499	63121.7
71.05047	42902.6
71.05104	22050.9
71.05161	6132.8
71.05218	1949.8
71.08462	3882.4
71.08519	10038.5
71.08575	16216.5
71.08633	17666.0
71.08689	13168.7
71.08746	6331.5
71.08803	1854.5
77.03807	2886.5
77.03871	5463.5
77.03935	7513.1
77.03999	7883.0
77.04063	6317.9
77.04128	3692.8
79.05226	799.6
79.05293	8333.9
79.0536	23246.7
79.05426	39476.5
79.05493	47569.5
79.0556	34613.4
79.05627	19151.1
79.05693	5500.1
79.05759	914.9
79.24061	2422.7
79.24128	5464.5
79.24195	7482.7
79.24261	7008.9
79.24329	4443.2
81.06541	18544.1
81.06611	11286.3
81.0668	8010.3
81.0675	12436.4
81.06818	43334.4
81.06888	145005.2
81.06957	268380.7
81.07027	380273.2
81.07095	329789.7
81.07165	200291.2
81.07234	80917.1
81.07304	21494.3
81.07372	6726.6
81.07442	5286.1
81.07511	1665.3
83.04657	452.5
83.04729	4030.5
83.048	16072.3
83.04872	32577.7
83.04944	49467.2
83.05016	46524.8
83.05087	28829.8
83.0516	12474.3
83.05231	2774.3
83.08312	1620.3
83.08384	10498.7
83.08456	32370.4
83.08527	55702.7
83.086	70537.8
83.08672	53235.3
83.08743	30382.8
83.08815	9332.6
83.08887	1976.5
84.53578	3063.4
84.53651	5393.0
84.53725	6557.6
84.53799	5628.9
84.53873	3154.7
85.06235	933.7
85.0631	8721.6
85.06384	24040.2
85.06458	40749.8
85.06532	48897.1
85.06607	35926.8
85.06681	20262.8
85.06756	6669.9
85.0683	1433.7
88.44572	4743.8
88.4465	7248.6
88.4473	7913.0
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185.1373	56918.9
185.13969	16938.3
185.14207	3061.5
187.10269	2495.9
187.10513	4736.9
187.10756	14834.5
187.10999	26217.7
187.11241	30853.0
187.11484	20768.8
187.11726	10413.1
187.11969	3354.9
187.13647	725.8
187.1389	6711.5
187.14133	30696.5
187.14375	75296.5
187.14619	123790.5
187.14862	138939.5
187.15105	95716.8
187.15347	50495.8
187.1559	15097.0
187.15833	4212.6
187.16077	1924.6
189.11888	3220.5
189.12135	14781.8
189.12381	29083.4
189.12628	42833.1
189.12875	38384.9
189.13121	23760.4
189.13368	10720.4
189.13615	3139.7
189.15388	3173.2
189.15634	18795.0
189.15881	57745.1
189.16129	99495.2
189.16374	127418.0
189.16621	97541.6
189.16869	56434.6
189.17116	17844.3
189.17361	3848.8
191.13367	1809.6
191.13618	10472.5
191.13869	26536.5
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191.14371	49535.9
191.14621	33479.6
191.14871	16889.3
191.15121	3943.0
191.17114	2757.6
191.17366	8713.8
191.17616	16811.7
191.17867	24637.2
191.18118	21740.0
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191.18619	4218.7
191.18871	1137.9
192.14519	3900.0
192.14771	7924.8
192.15024	9885.9
192.15276	8263.4
192.15529	4397.9
193.09877	4473.1
193.10132	7069.6
193.10387	7725.5
193.10641	6188.4
193.10896	3538.4
193.11659	3943.9
193.11914	6941.1
193.12169	8211.5
193.12424	6571.8
193.12677	3190.4
193.14969	566.5
193.15224	7576.9
193.15479	18391.9
193.15733	30094.6
193.15988	32041.1
193.16243	21399.8
193.16496	10930.6
193.16751	3460.0
195.10741	2806.6
195.11	11846.9
195.11258	26960.6
195.11516	43400.1
195.11775	46230.9
195.12033	30309.8
195.12292	14847.1
195.1255	3180.2
197.12131	1119.3
197.12393	7343.6
197.12656	27941.5
197.12918	54366.6
197.13181	79396.1
197.13443	70517.7
197.13705	43028.0
197.13968	17372.4
197.1423	3951.3
199.10487	3618.2
199.10754	8658.7
199.11021	12492.9
199.11287	12275.9
199.11554	8568.5
199.11821	4293.1
199.13699	3881.4
199.13966	14860.7
199.14233	48186.2
199.14499	87081.7
199.14766	120478.9
199.15033	100897.1
199.15298	60101.5
199.15565	22326.2
199.15833	5288.5
199.161	981.6
201.11879	3653.3
201.12149	14816.0
201.12419	27376.1
201.12691	35736.3
201.12961	28223.0
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201.13503	4508.7
201.13773	2608.0
201.15099	2269.5
201.1537	7473.5
201.1564	33826.8
201.1591	75859.8
201.16182	121103.5
201.16452	126824.6
201.16722	83243.6
201.16994	40976.7
201.17264	11367.2
201.17535	3512.3
203.13306	2005.0
203.1358	10220.4
203.13855	23272.0
203.1413	36971.0
203.14404	38072.2
203.14679	24979.4
203.14954	11999.8
203.15228	2186.6
203.16862	1157.4
203.17137	11764.1
203.17412	34175.6
203.17686	57727.3
203.17961	69627.0
203.18236	51114.7
203.1851	28580.6
203.18785	8773.5
203.1906	1205.5
205.11398	4919.3
205.11676	8620.3
205.11955	10410.2
205.12233	9071.8
205.12512	5750.9
205.1481	2059.6
205.15089	8653.5
205.15369	26135.5
205.15646	45411.7
205.15926	58809.8
205.16205	45008.0
205.16483	25557.7
205.16762	6706.1
205.17041	319.2
205.18924	4554.3
205.19202	8425.1
205.19481	10865.9
205.1976	10112.3
205.20039	6545.5
205.20317	2568.9
207.10966	5546.7
207.11249	9172.8
207.11531	10855.3
207.11815	9527.3
207.12097	6127.1
207.16339	1758.8
207.16621	5074.2
207.16905	13430.2
207.17188	22427.6
207.17471	25370.5
207.17754	17485.4
207.18036	8890.8
207.1832	2762.5
209.12091	1505.7
209.12378	6722.4
209.12665	22005.3
209.12952	39982.7
209.13239	55245.2
209.13525	45798.5
209.13812	27235.2
209.14099	9747.2
209.14386	1961.7
209.14609	2169.6
209.14897	10659.4
209.15184	10672.3
209.15471	8066.6
209.15758	4782.4
211.13445	1124.0
211.13736	5456.1
211.14027	19993.0
211.14319	47642.5
211.14609	77946.5
211.149	88173.0
211.15192	60941.7
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211.15773	7926.0
211.16064	390.9
213.11815	4068.7
213.12109	12584.7
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213.127	26623.3
213.12996	22415.3
213.1329	12277.2
213.13585	3697.8
213.15048	1311.8
213.15343	7796.8
213.15639	32178.2
213.15933	66721.6
213.16229	101486.7
213.16524	96104.5
213.1682	60014.2
213.17114	26605.6
213.1741	6569.0
213.17705	1382.9
215.1342	4408.0
215.13719	15775.4
215.1402	28674.0
215.14319	39866.1
215.14618	33746.7
215.14917	19627.1
215.15216	6720.0
215.15515	783.0
215.16638	776.7
215.16937	5483.4
215.17238	21252.7
215.17537	42519.7
215.17836	62846.2
215.18135	56052.3
215.18436	33759.8
215.18735	13256.3
215.19034	2199.0
217.11649	3513.3
217.11952	7744.0
217.12256	10387.7
217.1256	9475.8
217.12863	5708.2
217.14746	1294.9
217.15048	6430.3
217.15352	19258.3
217.15656	33433.3
217.15959	41551.4
217.16263	30143.9
217.16566	16068.5
217.1687	3378.4
217.18327	1922.3
217.18631	5754.4
217.18935	14821.1
217.19238	24037.1
217.19542	26294.6
217.19846	18661.4
217.20149	7226.1
217.20453	2797.1
219.16457	3818.4
219.16765	15214.6
219.17072	29648.3
219.1738	43015.0
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219.17996	21460.5
219.18303	7235.2
219.18611	1189.6
221.12224	2671.1
221.12537	7165.5
221.12848	16851.3
221.13161	22515.4
221.13472	17488.9
221.13785	10018.4
221.14096	3201.5
221.14407	3994.2
221.1472	8211.5
221.15031	12711.4
221.15344	13310.4
221.15656	9744.3
221.15968	4828.6
221.18152	1940.7
221.18463	6505.7
221.18776	10978.9
221.19087	12276.2
221.194	9540.9
221.19713	4989.9
223.13689	1767.4
223.14005	6201.3
223.14322	20190.3
223.14638	36131.0
223.14954	48122.7
223.15269	37211.4
223.15587	21041.8
223.15903	5298.6
223.16219	1032.0
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223.16682	13716.3
223.16998	13993.5
223.17314	8968.4
223.17632	3781.9
225.12129	4386.0
225.1245	9088.7
225.1277	11670.2
225.13091	9872.6
225.13411	5145.4
225.1506	2534.1
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225.16022	54129.0
225.16342	73843.9
225.16663	59933.2
225.16983	35162.6
225.17303	11772.1
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227.15025	8217.2
227.1535	509.0
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227.17281	43832.2
227.17606	74706.9
227.17931	91744.9
227.18256	67652.7
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229.06866	3960.6
229.07196	7250.8
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229.07854	7002.2
229.08183	3545.1
229.14761	1201.6
229.15091	8710.4
229.15421	19251.6
229.15749	30349.8
229.16078	28351.6
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229.16736	7084.7
229.17065	2625.3
229.18367	4504.4
229.18697	19081.8
229.19026	38174.7
229.19354	58337.7
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229.20013	34748.0
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229.20671	3275.3
231.16095	442.8
231.16429	6490.6
231.16762	20680.3
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233.12407	5060.7
233.12746	8173.0
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233.1342	7166.5
233.13757	3538.8
233.18149	6427.4
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233.19499	12823.9
233.19838	6067.6
235.13583	1355.0
235.13925	4678.0
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235.1461	20787.1
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235.15294	11729.5
235.15636	4375.2
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235.16663	11175.4
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235.17346	8546.5
235.17688	3965.2
237.15123	1676.1
237.15469	5815.2
237.15816	18634.0
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237.16855	30354.3
237.17201	15700.2
237.17548	2524.1
239.13301	5229.8
239.13652	10598.4
239.14003	14923.7
239.14354	14718.6
239.14705	9809.2
239.15056	3950.6
239.16472	841.3
239.16823	4771.4
239.17174	17608.8
239.17525	33105.1
239.17876	46982.0
239.18227	39467.4
239.18578	23041.2
239.18929	8066.4
239.19279	892.2
241.14862	4475.6
241.15218	10700.8
241.15572	19242.0
241.15927	20490.6
241.16283	13778.8
241.16638	5407.8
241.16994	2540.6
241.18135	1376.0
241.18491	8438.9
241.18845	25802.1
241.192	44548.5
241.19556	57885.0
241.19911	44096.1
241.20267	24896.8
241.20622	6700.4
241.20978	502.8
243.16113	2233.6
243.16472	6716.7
243.16832	15957.8
243.17192	25819.0
243.17552	27113.2
243.17911	18008.5
243.18271	8681.7
243.18631	3733.4
243.1971	3050.5
243.2007	5563.2
243.2043	15513.1
243.2079	26004.3
243.21149	28594.3
243.21509	19019.7
243.21869	9183.5
243.22229	3055.9
245.14786	4352.4
245.1515	8846.8
245.15515	10970.1
245.15878	9486.7
245.16243	6298.3
245.17699	1277.4
245.18063	9683.9
245.18428	21195.6
245.18791	33129.6
245.19156	32234.8
245.19521	20119.2
245.19884	8719.3
245.20248	1198.1
247.15904	2680.1
247.16273	8067.8
247.16641	13747.6
247.1701	15452.5
247.17378	12165.4
247.17747	6737.4
247.19591	3921.4
247.1996	7905.8
247.20328	11011.8
247.20697	10509.4
247.21065	6461.1
249.15036	1693.6
249.15408	10867.8
249.15782	22696.3
249.16154	34499.9
249.16528	32410.6
249.16901	20466.5
249.17274	9215.9
249.17647	4667.3
249.18015	7078.9
249.18388	11640.5
249.18762	12260.9
249.19135	8369.5
249.19508	3663.1
251.16573	3016.3
251.16951	8257.4
251.17328	19353.0
251.17706	31254.4
251.18083	32742.1
251.18462	21310.3
251.18839	10048.7
251.19217	1830.6
253.14839	2674.5
253.15221	7973.8
253.15602	12772.6
253.15985	13420.0
253.16367	9886.9
253.1675	5524.0
253.18379	3410.7
253.18761	14389.8
253.19144	28088.0
253.19525	40716.0
253.19908	35398.4
253.2029	21004.6
253.20673	7744.4
253.21054	1327.1
253.21335	1330.1
253.21718	8281.2
253.22099	9071.2
253.22482	7776.3
253.22864	5276.6
255.16234	2560.1
255.16621	7787.3
255.17007	14509.5
255.17395	17836.5
255.17781	15387.5
255.18167	9812.2
255.18555	5288.6
255.1972	2004.4
255.20108	9356.9
255.20494	20999.6
255.20882	33418.9
255.21268	33647.1
255.21655	21243.7
255.22041	9727.6
255.22429	1812.2
257.17697	3363.9
257.18088	8784.3
257.18478	17426.5
257.18869	25247.2
257.1926	22295.6
257.19653	13549.2
257.20044	5555.8
257.20435	2587.1
257.21216	3504.8
257.21609	6998.4
257.22	12372.5
257.22391	16688.0
257.22781	16564.5
257.23175	11736.8
257.23566	5522.1
259.16022	3064.4
259.16418	7333.7
259.16812	9993.7
259.17209	9462.9
259.17606	7134.1
259.17999	5140.2
259.19186	2928.7
259.19583	13250.9
259.1998	26531.7
259.20377	39329.5
259.2077	35372.1
259.21167	21360.8
259.21564	8476.3
259.21957	1208.9
261.17841	3750.0
261.1824	8827.3
261.1864	10963.0
261.19043	8532.0
261.19443	4088.4
263.1676	1869.7
263.17166	6655.1
263.17572	13292.4
263.17975	16214.7
263.18381	12514.9
263.18787	5432.4
265.18094	3526.7
265.18503	11321.6
265.18912	24982.5
265.19324	40241.8
265.19733	44063.6
265.20142	29297.1
265.20551	14155.1
265.20963	2466.7
267.1651	3429.5
267.16925	8179.6
267.17337	11519.8
267.17752	12053.3
267.18167	10824.3
267.18579	1574.2
267.19409	1900.6
267.19824	10766.9
267.20239	30574.1
267.20651	52528.3
267.21066	64615.9
267.21481	47433.4
267.21896	26303.8
267.22308	7357.6
267.22723	1247.6
269.17712	3944.6
269.1813	8854.3
269.18552	13584.2
269.1897	15408.9
269.19388	14080.6
269.19809	11418.0
269.20227	8695.1
269.20645	2142.1
269.21063	1669.7
269.21484	8590.9
269.21902	22901.2
269.22321	38811.9
269.22742	43855.1
269.2316	29473.1
269.23578	14901.8
269.23999	3567.3
271.1908	1923.8
271.19504	8773.7
271.19928	19654.1
271.20352	31611.6
271.20773	32439.8
271.21198	20467.8
271.21622	9509.0
271.22046	1750.2
271.2247	451.1
271.22894	6967.5
271.23315	9560.5
271.2374	10879.7
271.24164	10233.0
271.24588	7559.4
271.25012	3919.9
273.17575	3291.5
273.18002	7399.7
273.18433	10052.5
273.1886	9557.0
273.19287	6695.9
273.19717	3744.9
273.20572	2820.7
273.21002	5922.1
273.21429	12099.9
273.21857	19502.2
273.22287	19346.0
273.22714	11848.3
273.23145	5275.2
273.23572	2019.3
275.19135	884.8
275.19568	6722.4
275.19998	12027.8
275.20432	12761.0
275.20865	8995.9
275.21298	4296.2
277.18106	2653.9
277.18542	7469.2
277.18979	13321.2
277.19418	16452.5
277.19855	14177.6
277.20294	8073.3
277.20731	2533.3
279.16586	4958.7
279.17029	7791.2
279.17471	9248.9
279.17914	9066.9
279.18356	7598.1
279.18799	5461.6
279.19684	2703.5
279.20126	11950.0
279.20569	23073.1
279.21011	33594.6
279.21454	28573.2
279.21896	16559.7
279.22339	5698.7
279.22781	645.3
281.17654	4066.3
281.18103	8460.2
281.18549	12699.8
281.18997	14878.5
281.19446	14184.0
281.19891	11129.8
281.2034	3575.3
281.21234	1454.4
281.2168	9855.7
281.22128	19346.1
281.22577	27774.5
281.23022	22164.1
281.23471	12355.6
281.23917	4178.3
283.19095	4153.4
283.1955	14485.3
283.20001	26757.1
283.20453	37001.7
283.20905	29615.4
283.21356	16832.9
283.21808	4782.9
283.22714	682.2
283.23166	8095.8
283.23618	14891.2
283.24069	14811.7
283.24521	11215.0
283.24973	5826.9
285.1814	2357.0
285.18597	7941.1
285.19055	14642.7
285.1951	6803.3
285.19968	2957.3
285.20364	5230.5
285.20822	24272.9
285.21277	61043.5
285.21735	100729.3
285.22192	114038.1
285.22647	79115.8
285.23105	41775.4
285.23563	12756.1
285.2402	4409.3
287.1929	5906.7
287.19751	10486.5
287.20215	12844.9
287.20676	11582.1
287.21136	7710.5
287.216	4208.2
287.22061	2821.7
287.22522	5136.4
287.22986	11820.2
287.23447	19317.8
287.23907	19595.2
287.24368	12302.7
287.24832	5257.2
287.25293	1949.9
291.20013	3626.2
291.20486	7141.6
291.20956	9235.1
291.21426	8471.2
291.21899	5376.2
293.20908	2484.0
293.21384	7589.5
293.2186	15637.8
293.22336	24372.7
293.22812	24049.3
293.23291	14826.5
293.23767	6075.0
293.24243	2399.8
295.19089	1837.7
295.19571	5496.9
295.2005	10196.7
295.20532	17921.9
295.21014	13426.6
295.21494	7007.7
295.21976	1109.6
295.22937	4336.8
295.23419	11670.5
295.23901	19851.7
295.2438	22651.2
295.24863	15501.4
295.25345	6214.0
295.25824	2277.3
297.17816	4978.6
297.18301	7970.4
297.18787	9614.8
297.19275	8748.5
297.1976	1874.3
297.20245	1641.8
297.20731	7963.7
297.21219	21356.2
297.21704	35897.8
297.22189	41133.7
297.22675	27787.8
297.23163	13724.8
297.23648	2063.9
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443.33612	10813.0
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451.31403	8572.9
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451.33221	4161.2
529.37439	5356.6
529.38593	11528.3
529.39746	16789.2
529.40906	17629.0
529.42059	13452.0
529.43213	7169.9
529.44373	2325.8
547.38269	6126.7
547.39484	12599.2
547.40698	17481.2
547.41913	17260.6
547.43134	11982.4
547.44348	5506.9
569.39374	3150.7
569.40662	13541.5
569.41956	25960.4
569.43243	36950.1
569.44531	31022.1
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571.40955	3871.0
571.42255	13855.7
571.43549	23210.6
571.44843	29705.2
571.46143	23288.2
571.47437	12879.7
571.4873	2870.2
587.37708	3865.1
587.39056	6097.6
587.40405	14955.3
587.4176	43761.6
587.43109	79795.2
587.44458	111215.5
587.45813	94976.4
587.47162	56966.9
587.48511	21606.6
587.4986	4441.7
605.34814	1921.3
605.36224	6653.9
605.3764	7885.0
605.3905	10278.6
605.40466	17051.5
605.41876	44883.1
605.43292	107026.0
605.44702	174844.6
605.46118	204634.5
605.47528	145354.2
605.48944	78012.9
605.50354	20963.7
605.5177	2806.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000478
PEPMASS=605.456611
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 210.1774; sirius atomic difference: 17C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000478
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000478
SCANS=3358
ADDUCT=[M+H]+
EXACTMASS=604.44931119
FORMULA=N/A
SPLASH=splash10-0a4i-1796411000-1b49cf2d94e87989cf52
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 210.1776; sirius atomic difference: 17C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000479
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000479
SCANS=3359
ADDUCT=[M+H]+
EXACTMASS=604.44954584
FORMULA=N/A
SPLASH=splash10-0a4i-1796311000-794622bc99014236b301
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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SPECTRUMID=GNPS2LIB0000000047A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000047A
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BEGIN IONS
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PEPMASS=605.457604
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000047B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000047B
SCANS=3361
ADDUCT=[M+H]+
EXACTMASS=604.4503044100001
FORMULA=N/A
SPLASH=splash10-0a4i-2896411000-ce43988c3ed7f32ec848
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1991.87708	220.0
1994.77039	276.0
1998.28772	268.0
2001.68359	172.0
END IONS

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

BEGIN IONS
TITLE=GNPS2LIB0000000047D
PEPMASS=605.458139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 210.1789; sirius atomic difference: 17C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
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1999.7301	176.0
2000.80591	260.0
2002.62915	96.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000047E
PEPMASS=605.458862
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 210.1797; sirius atomic difference: 17C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000047E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000047E
SCANS=3364
ADDUCT=[M+H]+
EXACTMASS=604.4515623
FORMULA=N/A
SPLASH=splash10-0kdr-1964110000-ad1964ca79d5ac7314f0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=605.459564
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 210.1804; sirius atomic difference: 17C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000047F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000047F
SCANS=3365
ADDUCT=[M+H]+
EXACTMASS=604.45226383
FORMULA=N/A
SPLASH=splash10-0a4i-0795301000-fb3e7a4cd1ff0d4de08e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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DATACOLLECTOR=helenamrusso
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BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB0000000047J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000047J
SCANS=3369
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=32.8353
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000047M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000047M
SCANS=3372
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000047N
PEPMASS=613.481384
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 218.2022; sirius atomic difference: 16C, 26H; buddy atomic difference: 16C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000047N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000047N
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INSTRUMENT_MODEL=impact
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 218.2032; sirius atomic difference: 14C, 28H; buddy atomic difference: 16C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000047O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000047O
SCANS=3374
ADDUCT=[M+H]+
EXACTMASS=612.47508611
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000047P
PEPMASS=617.475402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 222.1962; sirius atomic difference: 15C, 26H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000047P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000047P
SCANS=3375
ADDUCT=[M+H]+
EXACTMASS=616.46810243
FORMULA=N/A
SPLASH=splash10-014i-0333229000-844cc528af4f1413a059
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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END IONS

BEGIN IONS
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INCHI=N/A
INCHIAUX=N/A
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1998.18945	28.0
2001.49683	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000047S
PEPMASS=623.414185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 228.135; sirius atomic difference: 8C, 22H, 1N, 6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000047S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000047S
SCANS=3378
ADDUCT=[M+H]+
EXACTMASS=622.406884570313
FORMULA=N/A
SPLASH=splash10-0a4i-4930000000-753b9b746e9d9f464848
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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74.09675	25282.5
75.10003	1983.9
77.0387	1580.8
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80.05466	3200.1
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185.1328	11590.5
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187.14838	13460.1
188.15202	1996.4
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200.11551	1988.7
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201.12784	17260.3
201.16423	6780.9
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209.1176	2500.4
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210.13683	1997.0
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237.16367	5339.1
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239.17918	2932.8
241.15898	19930.3
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244.17775	3335.7
247.20546	2252.0
249.16371	3702.1
251.14229	3046.1
251.17943	4179.3
252.18304	1977.7
253.15869	7963.4
253.19568	4195.3
255.13847	1799.8
255.16043	3395.1
255.17442	5870.6
257.1539	4693.8
259.16916	15238.5
259.20551	4918.9
261.14838	1875.4
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261.18558	1993.7
263.17963	3217.3
265.15897	4818.5
265.19525	4540.0
267.17474	9462.5
267.21005	2959.8
269.18994	3248.6
275.20062	1921.8
275.23792	3340.4
277.1937	2272.7
277.21628	20751.9
279.17444	3911.4
279.21045	1924.1
281.18985	8270.6
281.22641	3423.8
283.20566	2585.3
285.22104	2721.0
289.19446	1977.6
291.211	1995.4
293.18988	3274.4
293.22723	3795.2
295.2066	10910.6
295.67734	1538.1
296.20901	1897.3
303.23148	2107.6
303.73441	1592.4
305.1897	2327.3
305.22647	2228.8
307.20633	2717.3
307.24368	1955.0
307.2637	2998.0
309.22205	7895.9
310.22488	2389.1
313.21637	2288.2
315.21109	3746.3
317.22672	3791.2
321.22247	2369.3
321.2421	4513.8
323.23773	3325.9
325.2742	1917.5
327.23227	5058.7
333.2218	7319.8
334.22476	2130.6
335.23691	6877.3
336.2403	1652.7
347.27451	2031.3
347.54401	1985.0
351.23169	8323.5
353.24658	2045.6
361.2532	3457.2
379.26257	2088.9
399.30542	3693.9
409.34744	1726.1
417.31516	10441.4
418.31775	3819.5
435.32556	13743.4
436.32941	3706.8
443.27933	2868.3
547.92963	1644.3
600.89398	1910.5
605.42126	5758.7
623.43073	11427.4
624.43073	4327.2
653.32281	1688.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000047T
PEPMASS=623.415083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 228.1359) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000047T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000047T
SCANS=3379
ADDUCT=[M+H]+
EXACTMASS=622.40778261
FORMULA=N/A
SPLASH=splash10-002f-0688926000-8d86e689387973e7c8ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
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PEPMASS=623.431086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 228.1519; sirius atomic difference: 16C, 20H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000047W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000047W
SCANS=3382
ADDUCT=[M+H]+
EXACTMASS=622.423785750854
FORMULA=N/A
SPLASH=splash10-0a59-2930000000-e098516c128915455000
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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177.1124	3001.5
177.12747	4705.2
177.16415	7980.4
179.14326	2006.5
179.22418	1651.1
181.08617	2232.8
181.10147	6248.1
181.15932	2185.6
183.08095	6056.0
183.10168	2590.1
183.11729	14326.2
184.07355	1748.1
185.09621	9827.1
185.13289	20187.5
186.13635	2204.9
187.07571	2533.9
187.11226	17418.0
187.1487	22539.2
188.11549	1923.4
188.15167	3023.9
189.09134	3158.3
189.11264	8719.0
189.12782	13841.8
189.16411	32245.5
190.1311	3548.4
190.16774	4374.1
191.10724	3154.2
191.14333	4221.9
191.17972	2343.8
193.08661	3897.1
193.10168	3131.0
193.12285	1858.5
193.1593	3240.4
195.08127	1677.3
195.1028	2664.5
195.11745	9014.9
196.12479	1464.1
196.13332	1780.1
197.09654	10751.5
197.13286	17177.4
199.11232	12853.3
199.14871	16453.9
200.11571	2439.0
201.09113	2465.5
201.12791	22837.5
201.16423	12345.1
202.13089	2820.1
203.10738	5983.5
203.14346	6438.3
203.17978	30535.0
204.18321	5477.0
205.08679	2297.7
205.12282	3918.5
205.15915	2626.1
207.11705	7870.6
209.09645	2996.8
209.11694	2333.1
209.1328	11413.0
211.11232	14005.6
211.14854	13938.7
212.11629	2842.0
212.15166	2455.6
213.12766	13748.7
213.16408	10338.5
214.16783	1905.1
215.14325	30855.2
215.17928	3827.5
216.14664	6498.5
216.5833	1856.2
217.1227	3234.9
217.15887	6489.6
219.11691	2126.6
219.17476	3664.9
221.13255	6356.5
221.19142	1970.3
223.11179	2862.0
223.13245	1580.0
223.14828	9828.1
224.15266	2040.1
225.12762	24152.1
225.16408	12943.8
227.10677	2263.5
227.14334	13453.2
227.17944	6910.1
229.12189	2151.5
229.15895	37474.4
229.1955	2625.5
230.1627	7591.5
231.13797	2670.7
231.17467	9570.1
233.1904	3153.9
234.13945	2225.0
235.1328	1602.2
235.14906	7426.3
237.12753	5492.3
237.1636	7474.5
239.10727	2027.5
239.14317	17940.5
239.17889	7785.1
240.1465	1799.6
241.15894	25598.3
241.19557	3241.8
243.13768	1984.9
243.17465	13019.6
247.13235	1696.0
249.12718	1841.6
249.16394	9579.8
251.14284	6784.8
251.17981	6558.4
251.64407	1865.9
253.15886	10172.7
253.1953	6019.7
255.1747	7644.8
256.17709	2227.9
257.15396	6246.9
257.18991	2331.4
258.15756	1842.1
259.1691	9665.7
259.20645	1897.6
260.173	1877.9
261.16437	2665.0
261.18527	3836.1
263.18021	7368.3
265.15857	5725.5
265.1955	6197.3
266.16599	1754.5
267.17508	9405.0
267.21106	4377.7
269.15341	1990.4
269.19031	4129.0
271.20602	2530.3
275.1795	2576.2
277.15909	4210.5
277.19507	5623.1
277.21585	5317.3
279.17459	7663.1
279.21109	4498.4
280.17798	2502.6
281.19016	16582.1
281.22647	4488.8
282.19379	4367.2
283.20581	6194.5
287.18027	2010.5
289.19525	3291.1
291.17511	2294.9
291.21152	4412.9
293.1907	4720.3
293.22675	2995.1
295.16943	2277.0
295.19067	2636.8
295.20593	20383.4
295.2243	1951.8
296.20975	2588.0
297.22131	2213.0
299.2012	3222.9
303.2113	2220.7
305.19122	2629.1
305.22665	2681.9
307.20624	5121.0
307.26334	3855.5
309.22159	12174.7
310.22565	3261.9
311.23691	3957.2
313.21606	3714.2
315.20889	2109.4
317.22668	6788.6
321.22171	4245.6
323.23654	3915.7
327.23233	7921.1
329.22644	2013.0
329.31573	1841.9
331.2417	2721.9
333.22153	8636.8
335.23709	11648.2
336.24188	2119.6
347.23709	4232.0
349.2532	1837.4
351.23218	6666.8
353.24823	5755.4
361.25348	3516.6
377.28461	1681.6
383.29425	2864.9
392.33429	1647.6
399.30487	5181.9
407.33191	2202.2
417.31552	16753.3
418.31818	3723.3
435.32614	21310.1
436.32947	7616.9
458.65234	1767.5
471.31122	1954.5
511.34409	2161.0
523.34216	2128.3
605.4212	4016.2
623.43054	22524.6
624.43463	8642.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000047X
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-QQQ
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 229.7208) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000047X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000047X
SCANS=3383
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-0pba-4943221111-8be10767f503eea030fc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=QQQ
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
49.97916	20.0
49.99426	54.0
50.00228	18.0
50.00923	50.0
50.02864	148.0
50.03461	24.0
50.04018	55.9
50.05561	52.0
50.08785	45.0
50.09452	35.0
50.11327	18.0
50.14347	30.2
50.14715	31.8
50.17461	72.0
50.18566	83.0
50.20313	49.0
50.21379	60.0
50.24103	20.0
50.27179	18.0
50.27814	45.0
50.28919	18.0
50.29924	26.0
50.33199	19.0
50.33809	28.4
50.34443	79.3
50.35305	18.0
50.38357	18.0
50.39083	18.0
50.39995	121.0
50.41285	27.0
50.41946	134.0
50.43368	19.0
50.4403	19.1
50.44291	34.0
50.46153	18.0
50.46893	57.0
50.47459	21.0
50.48381	54.0
50.49836	18.0
50.5082	51.0
50.51872	20.0
50.52453	18.0
50.54606	20.0
50.56239	18.0
50.59614	20.0
50.60603	18.0
50.61879	23.0
50.62532	31.0
50.63039	26.0
50.6366	18.0
50.65569	75.0
50.68759	18.0
50.71047	23.0
50.73129	18.0
50.75282	43.0
50.76321	16.1
50.76666	34.0
50.78961	24.0
50.79654	48.7
50.80548	50.0
50.83961	22.0
50.87245	61.0
50.87907	18.0
50.88564	27.0
50.89931	20.0
50.90342	22.0
50.94137	22.0
50.9513	25.0
50.96985	19.0
50.97331	28.0
50.97717	19.0
50.99863	56.0
51.0037	106.9
51.00801	20.0
51.02174	36.0
51.03299	88.0
51.04007	47.4
51.05787	23.0
51.06347	24.0
51.07183	26.0
51.08504	77.0
51.09589	59.0
51.1018	23.0
51.11444	37.4
51.12003	38.0
51.13433	46.3
51.14433	37.9
51.14849	27.2
51.15232	21.8
51.1688	24.0
51.17333	18.3
51.18703	18.0
51.19436	36.0
51.20753	18.0
51.24707	20.0
51.2563	24.7
51.25927	24.3
51.27224	27.0
51.31572	24.7
51.31874	19.6
51.34187	52.0
51.35701	18.0
51.3635	41.0
51.37458	18.0
51.38205	77.0
51.40003	18.0
51.41362	20.2
51.41808	48.8
51.42743	18.0
51.43514	67.0
51.45047	23.0
51.4832	18.0
51.49137	126.0
51.50275	18.0
51.50668	18.0
51.51257	18.0
51.52973	29.0
51.5336	33.0
51.55221	18.0
51.55779	20.0
51.56933	59.7
51.57578	49.0
51.60714	25.0
51.61689	20.0
51.62115	27.3
51.62505	22.0
51.64849	19.0
51.65657	18.0
51.67814	18.0
51.68737	17.0
51.69062	36.1
51.70957	52.0
51.72129	18.0
51.74419	52.0
51.7537	32.0
51.76887	21.0
51.77396	31.0
51.78262	27.0
51.79235	57.0
51.81021	25.0
51.8151	21.9
51.81848	18.0
51.83248	19.0
51.8566	36.3
51.86033	38.7
51.86788	68.0
51.87705	23.0
51.91132	18.0
51.92557	18.0
51.93042	45.1
51.93916	42.0
51.95464	104.0
51.9659	18.0
51.97179	20.0
51.99243	18.0
52.00424	18.0
52.01288	41.0
52.03228	36.0
52.05442	18.0
52.06774	81.0
52.07314	18.0
52.08204	22.0
52.08553	17.0
52.09379	21.0
52.10439	50.0
52.12037	18.0
52.12926	18.0
52.13713	60.0
52.16522	18.0
52.17936	33.0
52.18935	18.0
52.19664	28.1
52.20634	102.0
52.22769	49.0
52.24152	43.6
52.24628	39.0
52.28057	38.0
52.29756	27.0
52.30276	18.0
52.31309	18.0
52.31902	36.0
52.36246	45.0
52.36957	34.0
52.375	20.0
52.39946	18.0
52.44416	36.0
52.46035	22.4
52.46502	37.0
52.50421	18.0
52.53406	41.0
52.55238	19.0
52.5587	23.0
52.58056	19.0
52.62764	20.0
52.63575	22.7
52.63899	47.0
52.64331	121.4
52.65591	23.0
52.66836	17.7
52.67186	18.3
52.68346	20.0
52.70011	24.0
52.70466	28.0
52.71198	22.0
52.72669	75.0
52.75847	46.0
52.76549	18.0
52.7847	30.0
52.79521	18.0
52.81588	40.0
52.82495	18.0
52.85331	74.0
52.88297	18.0
52.89563	19.0
52.9142	22.0
52.92839	33.0
52.94434	46.0
52.95426	31.0
52.97602	27.0
52.98273	30.0
52.98696	22.0
52.99425	39.0
53.01847	18.0
53.03634	26.0
53.04887	59.0
53.05574	20.0
53.06017	18.0
53.08702	18.0
53.12363	22.0
53.13576	18.0
53.15068	66.4
53.15562	18.0
53.16756	18.0
53.20354	38.0
53.21777	21.6
53.22269	88.7
53.23196	22.0
53.23721	18.0
53.24414	21.0
53.25415	18.0
53.26458	18.0
53.29332	39.0
53.30181	49.0
53.3079	20.0
53.31717	24.0
53.32959	66.0
53.34278	18.0
53.36271	18.0
53.36759	18.5
53.37278	22.0
53.38106	38.0
53.38564	18.0
53.39877	20.0
53.41253	18.0
53.4533	91.0
53.50382	20.0
53.51427	22.0
53.52567	20.0
53.53149	19.0
53.54168	55.0
53.5532	20.0
53.56351	24.0
53.57956	20.0
53.5881	21.0
53.59513	18.0
53.61063	66.0
53.61773	43.0
53.64095	58.0
53.64758	44.0
53.65465	23.0
53.66755	104.0
53.6739	19.6
53.67804	18.0
53.68504	18.0
53.6959	71.0
53.70905	18.0
53.72155	96.8
53.72631	19.0
53.76254	61.0
53.77055	84.0
53.78703	71.0
53.85577	25.0
53.86751	25.0
53.9242	18.0
53.93045	19.0
53.94711	42.0
53.96171	37.7
53.96587	41.4
53.97683	44.0
53.98535	18.0
53.99337	18.0
54.0079	60.0
54.02889	47.0
54.05825	19.0
54.07256	22.0
54.1102	45.8
54.11391	21.1
54.12274	18.0
54.13395	73.0
54.13969	58.0
54.16288	18.0
54.17309	23.0
54.17758	30.4
54.20232	27.0
54.21484	43.0
54.23431	22.0
54.28371	64.0
54.30697	20.0
54.32141	25.0
54.34874	59.0
54.35731	20.0
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54.39104	18.0
54.43091	23.0
54.44032	18.0
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54.48562	34.0
54.50193	71.0
54.51644	20.0
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54.55576	20.0
54.56099	60.0
54.59901	47.0
54.613	67.0
54.62365	47.0
54.64283	26.0
54.65039	18.0
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54.69304	49.0
54.70298	43.0
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54.71875	25.0
54.72639	52.9
54.7358	37.0
54.74619	28.0
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54.78114	51.0
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55.02164	18.0
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55.13744	36.2
55.14019	17.0
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55.22149	58.0
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55.28123	34.0
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55.29923	18.0
55.32036	26.0
55.32665	54.0
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55.34293	94.0
55.35621	39.0
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55.44946	21.0
55.45646	35.0
55.51224	27.0
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55.53586	18.1
55.54469	88.0
55.55634	42.0
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55.58629	76.0
55.59536	18.0
55.59991	18.0
55.64759	23.0
55.65819	27.0
55.66741	59.0
55.72374	51.6
55.79023	17.2
55.79434	44.1
55.80729	43.0
55.82444	18.2
55.82804	17.8
55.84141	48.0
55.85549	21.0
55.89353	53.0
55.91084	19.0
55.9147	18.0
55.93178	55.0
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55.99352	19.0
56.01277	66.9
56.05247	18.0
56.0584	81.3
56.06321	89.7
56.07479	56.0
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56.11769	22.0
56.12605	18.0
56.14742	61.9
56.15264	29.0
56.17541	49.1
56.22313	35.0
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56.4377	29.2
56.45201	36.0
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56.48534	18.0
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56.52306	22.0
56.52838	18.1
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56.57762	18.0
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56.6043	21.0
56.63407	18.0
56.64267	46.0
56.65276	25.0
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56.80322	42.0
56.80798	32.7
56.82162	88.0
56.85011	20.0
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56.87787	54.0
56.8989	25.0
56.91161	36.0
56.9416	148.3
56.94901	79.7
56.9552	77.0
56.96309	20.0
56.99399	18.0
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57.03788	40.5
57.04306	41.0
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57.06399	21.0
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57.07892	19.7
57.08312	45.9
57.09243	49.4
57.09626	27.1
57.12093	60.0
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57.39941	18.0
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57.8507	43.5
57.87857	38.0
57.9075	41.0
57.92327	22.0
57.92836	48.0
57.93709	18.0
57.96201	24.0
57.96813	22.6
57.97226	57.8
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58.04092	54.9
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58.20529	26.0
58.2202	75.0
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268.00391	103.3
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268.06046	52.9
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297.45294	21.3
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297.7973	65.4
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298.80719	68.5
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357.75931	140.9
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779.94177	88.1
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1199.94165	74.3
1200.01428	91.0
END IONS

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COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000047Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000047Y
SCANS=3384
ADDUCT=[M+H]+
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FORMULA=N/A
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INSTRUMENT_VENDOR=Thermo
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END IONS

BEGIN IONS
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IONMODE=Positive
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NAME=Candidate bile acid C23_trihydroxy (delta mass 234.1784; sirius atomic difference: 19C, 22H, -1O) [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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1979.67041	100.0
1980.46655	120.0
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1981.8468	228.0
1983.01514	216.0
1984.21033	136.0
1987.31958	144.0
1987.47913	140.0
1990.38684	184.0
1990.66187	264.0
1991.38025	148.0
1992.1344	396.0
1992.26746	256.0
1992.87976	216.0
1993.02173	176.0
1995.19202	260.0
1997.40808	128.0
2000.82666	108.0
2001.09668	144.0
2001.56799	216.0
2002.44861	224.0
2002.87561	132.0
2003.96997	132.0
2004.05896	128.0
2004.12122	180.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000480
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MSLEVEL=2
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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SPECTRUMID=GNPS2LIB00000000480
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000480
SCANS=3386
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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303.21466	1894.4
305.22916	2216.1
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318.23447	8604.8
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320.24518	15305.2
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337.25757	7451.1
338.26367	1663.8
343.17114	2770.5
347.2735	28998.7
348.28317	6283.1
349.29398	5359.9
355.26758	2398.4
356.2695	2253.5
357.25772	27538.7
358.26642	9504.0
359.27863	2537.5
365.28473	29600.1
366.29382	8738.5
367.16788	4763.3
367.30261	2117.1
373.27676	1940.0
375.22424	3310.6
375.26852	102057.3
376.27115	31243.2
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393.27853	41295.5
394.28204	15098.0
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411.29086	2145.0
420.22803	2297.1
438.13788	1766.6
447.34772	10287.4
448.35654	4800.7
450.27652	3172.7
500.28311	73423.9
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518.29395	80787.2
519.29834	23137.4
520.30975	70293.0
536.3064	11861.9
537.31427	2644.6
554.31445	15675.4
555.32709	3389.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000481
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 240.1873; sirius atomic difference: 16C, 26H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000481
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000481
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ADDUCT=[M+H]+
EXACTMASS=634.45924977
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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PEPMASS=635.467407
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 240.1882) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000482
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000482
SCANS=3388
ADDUCT=[M+H]+
EXACTMASS=634.4601072300001
FORMULA=N/A
SPLASH=splash10-0abj-1941200000-3a15a0ac69f17dfb15b4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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END IONS

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SEQ=*..*
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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1858.77539	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000484
PEPMASS=641.4402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 246.161; sirius atomic difference: 16C, 22H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000484
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000484
SCANS=3390
ADDUCT=[M+H]+
EXACTMASS=640.432900202343
FORMULA=N/A
SPLASH=splash10-0pbi-3951201000-f6e223d6fb9d4db27448
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03901	1361.5
55.01806	2321.5
55.0545	29364.0
56.05779	1500.3
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59.04933	2283.7
67.0543	22699.9
67.22657	1379.8
69.03346	4855.7
69.06991	57305.0
69.0736	2587.0
70.0732	1456.2
71.04916	21742.5
71.08553	78128.6
73.06477	6456.6
79.05412	13358.1
81.06982	77435.6
82.07291	1406.4
83.04894	3051.2
83.08543	65108.7
85.02843	1247.0
85.06471	21033.3
85.10113	23300.5
87.04392	7984.8
87.08051	1345.9
89.05963	60383.6
89.06509	2660.8
91.05399	9517.2
93.06983	43212.3
94.07378	1171.8
95.049	6862.3
95.08544	117450.8
96.08877	5170.7
97.0648	7346.2
97.10114	44615.7
98.06782	1317.4
99.0443	1692.3
99.08024	9310.7
99.11668	1151.6
105.06985	47603.7
107.04926	5798.7
107.08543	96775.8
108.08849	5081.3
109.06485	20101.5
109.10108	97091.2
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111.08029	9114.6
111.11668	18805.3
113.0592	1400.5
113.09614	4641.7
117.06976	1387.2
117.09072	5211.8
119.04925	11545.9
119.08543	34757.4
120.08942	1565.1
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121.0647	28018.8
121.10107	59510.5
122.10445	1822.0
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137.09622	9247.6
137.13235	119144.7
138.13591	5960.3
139.07503	2016.1
139.11177	2387.4
141.09111	1700.3
141.12715	4996.2
143.08557	12243.1
143.10677	1934.2
145.06442	10651.9
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146.10472	1268.9
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148.11995	1244.9
149.05948	9837.9
149.09572	20330.6
149.13222	19907.1
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163.0748	2605.4
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165.09123	1888.6
165.12738	2462.9
165.16399	5621.3
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167.10641	6506.0
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169.10106	12921.5
171.08011	9277.1
171.10143	5450.3
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172.1198	2174.6
173.06024	2210.6
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174.10019	2048.6
175.0751	15895.7
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176.11588	1624.9
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177.16396	10506.3
179.10593	4110.6
179.14218	1537.0
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181.10089	5893.8
181.15944	1945.3
183.08067	2283.4
183.10179	2129.9
183.11662	16448.9
183.21135	1739.7
185.09612	15570.7
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187.07561	6825.4
187.11153	27640.0
187.14764	16557.2
188.11407	1492.4
188.15221	1590.9
189.09216	4582.7
189.11194	32077.5
189.1277	25350.1
189.16327	16669.6
191.10701	6145.9
191.1433	5445.7
191.17905	5515.5
193.08525	2509.9
193.10127	2229.8
193.12207	1643.5
193.15831	13384.1
195.11655	13551.6
196.1235	1606.6
197.09601	9998.4
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198.1375	1945.4
199.11168	20072.2
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203.10637	11782.1
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203.17871	13651.3
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205.19615	5255.7
207.11713	4953.5
207.13689	1631.3
207.17459	1855.9
209.09743	1904.1
209.1158	1800.7
209.13335	9185.4
209.14961	1237.1
209.18936	1481.9
211.11191	11352.7
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211.16766	2533.6
212.11981	1970.2
212.15273	2783.4
213.09207	2895.0
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214.16595	1208.0
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215.14278	59806.9
215.16237	2095.8
215.17798	4570.1
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217.12259	2393.6
217.15854	4797.6
217.19559	1763.7
219.1373	2007.3
221.1335	5626.2
221.18974	1256.8
223.1122	4204.3
223.14862	15148.4
225.12749	15786.1
225.16347	13203.2
226.13405	1970.3
226.16887	1488.7
227.10796	2272.3
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227.17932	12217.7
227.20107	5633.4
228.14844	2090.7
229.12207	8244.6
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485.28979	2799.2
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624.43427	27627.4
640.44202	6684.7
641.44153	139346.3
642.44373	23983.9
END IONS

BEGIN IONS
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PEPMASS=641.43905
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 246.1598) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000485
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000485
SCANS=3391
ADDUCT=[M+H]+
EXACTMASS=640.43174974
FORMULA=N/A
SPLASH=splash10-0076-1686629100-cefd74b621baa4d446a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=39.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 246.1612) [M+H]+
PI=Pieter Dorrestein
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000486
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SCANS=3392
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 258.1762; sirius atomic difference: 21C, 22H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000487
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000487
SCANS=3393
ADDUCT=[M+H]+
EXACTMASS=652.44812887
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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PEPMASS=653.456058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 258.1769; sirius atomic difference: 11C, 22H, 4N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000488
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000488
SCANS=3394
ADDUCT=[M+H]+
EXACTMASS=652.44875811
FORMULA=N/A
SPLASH=splash10-0uyi-1976321000-91f7311cb031dc529955
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=657.434741
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=39.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 262.1555) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000489
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000489
SCANS=3395
ADDUCT=[M+H]+
EXACTMASS=656.42744114
FORMULA=N/A
SPLASH=splash10-0pbi-0696738000-b5dc2d7aa0a4b2638a04
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000048A
PEPMASS=658.509227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 263.23; sirius atomic difference: 14C, 33H, 1N, 1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000048A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000048A
SCANS=3397
ADDUCT=[M+H]+
EXACTMASS=657.50192686
FORMULA=N/A
SPLASH=splash10-0a4i-0553419000-59e46772f505f929d3dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000048B
PEPMASS=659.363177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 264.084) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000048B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000048B
SCANS=3398
ADDUCT=[M+H]+
EXACTMASS=658.35587735
FORMULA=N/A
SPLASH=splash10-00vi-0566729000-97ab1893e4cd301edc7f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000048C
PEPMASS=659.450192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 264.171; sirius atomic difference: 13C, 20H, 4N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000048C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000048C
SCANS=3399
ADDUCT=[M+H]+
EXACTMASS=658.44289184
FORMULA=N/A
SPLASH=splash10-0a4i-0697737000-1ebe65bbfc2d952d5230
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000048I
PEPMASS=713.54954
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 318.2703; sirius atomic difference: 25C, 34H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000048I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000048I
SCANS=3405
ADDUCT=[M+H]+
EXACTMASS=712.54224045
FORMULA=N/A
SPLASH=splash10-03e9-1789431200-f9803475916b9a5ea8d1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000048L
PEPMASS=743.41931
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 348.1401) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000048L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000048L
SCANS=3408
ADDUCT=[M+H]+
EXACTMASS=742.412009967487
FORMULA=N/A
SPLASH=splash10-0079-5941000000-12b662417656ca6b162d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.05064	40613.5
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83.05208	2721.5
83.0528	1342.9
83.08281	1430.6
83.08353	8185.2
83.08424	17538.3
83.08496	27379.0
83.08569	27301.2
83.0864	17763.8
83.08712	8817.0
83.08784	2536.7
83.08855	1610.8
85.02209	852.3
85.02284	5294.4
85.02358	11855.2
85.02433	15679.0
85.02507	21643.2
85.02581	68591.0
85.02656	233097.6
85.0273	453456.4
85.02805	674010.1
85.02879	628290.2
85.02953	393384.7
85.03027	176256.5
85.03102	49025.1
85.03176	16756.8
85.0325	13951.0
85.03325	7784.2
85.03399	2843.3
85.03474	29.7
85.06298	1767.9
85.06373	4116.4
85.06448	5973.5
85.06522	6110.5
85.06596	4528.6
85.0667	2390.1
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86.0573	1275.5
86.05805	3881.1
86.05881	8948.8
86.05957	14346.4
86.06033	14575.9
86.06108	9209.7
86.06184	4214.1
86.0626	1454.1
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87.04211	8399.6
87.04288	15852.6
87.04365	22434.1
87.04442	19117.9
87.04519	11496.8
87.04596	4509.3
87.04673	996.0
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91.05282	6443.8
91.05364	11553.2
91.05447	14218.4
91.05529	10571.2
91.05611	4064.1
91.05694	1477.6
92.37954	1002.4
92.38038	3378.8
92.38123	6784.5
92.38206	7057.0
92.3829	2062.9
93.06622	1852.9
93.06707	8678.3
93.06792	29184.5
93.06877	54305.9
93.06963	77068.4
93.07047	66741.0
93.07133	40530.9
93.07217	16262.3
93.07303	4258.7
93.07388	1333.0
95.04496	1097.5
95.04584	3169.1
95.04671	12481.6
95.0476	27327.3
95.04848	43075.3
95.04935	44321.5
95.05023	28847.6
95.05111	14122.6
95.05199	3615.7
95.05287	371.3
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95.08277	22535.0
95.08365	70501.1
95.08453	120892.3
95.08541	156782.3
95.08629	121508.4
95.08717	70986.2
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95.08893	6339.9
95.08981	1363.7
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97.02586	6987.8
97.02676	16436.7
97.02767	26429.0
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97.02949	17936.5
97.0304	8862.9
97.0313	2870.8
97.0322	1683.4
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97.06235	6773.9
97.06326	15164.0
97.06416	24298.6
97.06506	26278.9
97.06597	17772.3
97.06688	9142.3
97.06779	2069.7
97.09769	936.8
97.0986	2514.1
97.09951	6449.8
97.10042	11208.3
97.10133	13562.5
97.10223	9836.1
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99.0406	3007.7
99.04153	13087.9
99.04247	28685.8
99.0434	45651.0
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99.04527	31438.4
99.04621	15982.7
99.04714	4507.8
99.04808	1026.5
101.05605	733.9
101.05701	2194.6
101.05798	6528.9
101.05894	11222.6
101.05991	13275.6
101.06087	9205.4
101.06183	3922.0
101.0628	1431.3
103.03629	744.5
103.03728	2192.3
103.03828	3775.9
103.03927	4331.1
103.04026	3441.7
103.04125	1795.1
105.06512	1019.6
105.06614	3251.0
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105.06818	31243.5
105.06921	50268.7
105.07023	53397.3
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105.07227	17388.7
105.07329	4296.6
105.07431	786.4
107.07983	1497.4
107.08088	2904.6
107.08193	11712.8
107.08298	41647.3
107.08403	82050.9
107.08508	122668.0
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107.08823	32788.7
107.08929	8990.1
107.09033	2501.3
107.09138	1556.0
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109.0256	2680.9
109.02668	5284.1
109.02776	7117.7
109.02884	6687.7
109.02991	4258.6
109.031	1623.2
109.06116	1485.2
109.06223	6524.6
109.06332	13996.3
109.06439	21737.8
109.06548	21359.0
109.06655	13324.1
109.06763	5872.9
109.06872	912.6
109.09357	11.3
109.09466	2270.1
109.09573	2399.5
109.09682	8110.3
109.09789	32701.3
109.09898	99067.3
109.10006	168949.7
109.10114	215755.8
109.10222	165134.8
109.1033	95991.8
109.10438	32048.2
109.10546	9478.3
109.10654	3391.6
109.10762	2047.9
111.03801	1547.5
111.03912	2216.1
111.04023	10290.5
111.04134	38999.0
111.04245	76113.6
111.04356	111843.0
111.04467	101364.2
111.04578	62860.3
111.04689	27481.5
111.048	8531.9
111.04911	3514.2
111.05022	1980.9
111.07698	1804.5
111.07809	3889.5
111.0792	5894.9
111.08031	6490.8
111.08142	5148.4
111.08253	2753.5
111.08364	816.3
111.11251	984.6
111.11362	2110.3
111.11473	4496.1
111.11584	6779.1
111.11696	7289.1
111.11806	5598.4
111.11918	2926.3
111.12029	882.8
113.05539	1059.5
113.05653	7326.4
113.05767	17870.7
113.05881	29131.5
113.05994	30717.9
113.06109	20252.7
113.06223	9960.3
113.06337	2870.7
113.06451	1114.0
114.41163	1446.5
114.41279	2562.0
114.41395	3092.4
114.41511	2606.0
114.41627	1407.8
115.03616	1459.2
115.03732	2968.3
115.0385	3784.8
115.03967	3271.0
115.04084	1825.8
117.04993	1530.6
117.05112	2883.4
117.05233	9226.5
117.05353	15990.5
117.05473	19588.5
117.05593	14392.1
117.05713	7991.8
117.05833	2332.2
117.05953	718.3
117.06674	1779.6
117.06794	2950.6
117.06914	3438.5
117.07034	2872.2
117.07154	1587.0
119.07878	1642.1
119.08002	2208.5
119.08125	12058.5
119.08248	46887.4
119.08371	93176.4
119.08495	139637.9
119.08617	130755.2
119.08741	82362.0
119.08864	37551.8
119.08987	11240.9
119.0911	4471.4
119.09234	3739.4
119.09357	2581.8
119.0948	1645.1
121.06117	2101.2
121.06244	7147.9
121.0637	12474.3
121.06496	14943.9
121.06623	10654.8
121.06749	5612.6
121.06876	1672.1
121.09509	1290.7
121.09635	7764.2
121.09762	35951.4
121.09888	85663.7
121.10014	139309.9
121.10141	153163.5
121.10267	104747.9
121.10394	55152.8
121.1052	17412.1
121.10646	5732.8
121.10773	2830.0
121.10899	658.2
123.07654	2214.1
123.07783	7000.8
123.07912	12486.9
123.08042	16636.5
123.08172	13084.9
123.08301	7430.7
123.0843	2503.8
123.0856	831.3
123.11137	1900.3
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123.11525	69657.6
123.11655	94257.6
123.11784	76719.0
123.11913	45499.5
123.12043	16823.1
123.12173	4283.9
123.12302	775.9
125.05515	1490.1
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125.05779	7496.3
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125.06178	9890.9
125.0631	3765.8
125.06442	1373.1
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125.09228	3370.4
125.09361	9273.6
125.09493	15726.2
125.09626	18617.9
125.09759	13067.5
125.09892	6780.4
125.10024	1336.1
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127.034	2549.3
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127.03671	27801.0
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127.03942	43875.0
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127.04214	13495.6
127.0435	3991.7
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129.04941	21111.0
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129.06331	4097.5
129.0649	4523.1
129.06628	783.5
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131.06781	3100.6
131.06923	4572.3
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131.0735	1703.5
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131.0844	30174.4
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133.05214	3478.6
133.05359	1944.5
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133.06233	2580.5
133.06378	3850.4
133.06523	4381.2
133.0667	3709.7
133.06815	2207.1
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133.09694	15165.2
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133.09984	64433.3
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133.10567	8769.0
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133.10858	1879.6
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137.13704	2913.6
137.13855	103.4
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143.07167	12277.2
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143.08627	17632.2
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143.08952	5349.3
143.09114	801.8
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145.09499	3236.4
145.09665	16895.2
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145.09996	62429.0
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145.10327	44148.4
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145.1066	7184.1
145.10825	2738.6
145.10991	1943.7
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147.05885	5854.3
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147.06393	87885.5
147.06563	97772.3
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147.07239	2664.8
147.07408	1189.2
147.07587	2034.5
147.07756	5634.3
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147.08263	6004.4
147.08432	3676.0
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147.11121	10009.5
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147.11458	69661.1
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147.11966	52484.8
147.12135	21766.3
147.12305	6111.2
147.12474	1771.1
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149.09389	11021.4
149.09561	15908.6
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149.09906	8867.8
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149.10251	1153.5
149.12479	2087.7
149.12651	11411.1
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149.1317	130393.5
149.13342	122629.0
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149.13687	35674.5
149.1386	10952.2
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149.14206	2345.1
151.06911	751.3
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151.07263	5468.2
151.07439	11286.8
151.07616	11004.4
151.07791	5549.7
151.07967	2728.2
151.08144	914.1
151.10785	1943.0
151.1096	3932.4
151.11137	5300.4
151.11313	5049.5
151.1149	3396.5
151.11665	1525.3
151.14484	2157.4
151.14661	3789.0
151.14836	4441.8
151.15013	3620.4
151.15189	1959.5
153.04762	1234.3
153.04941	8877.7
153.05121	23846.8
153.05301	39988.1
153.05479	47035.5
153.05659	33839.6
153.0584	18839.1
153.06018	6081.0
153.06198	1475.8
153.08743	2274.0
153.08923	3263.5
153.09103	3319.2
153.09282	2401.0
153.09462	1114.2
155.06589	1960.8
155.06772	4180.2
155.06955	5726.0
155.07138	5525.7
155.07321	3859.9
155.07504	1972.4
155.08054	1441.6
155.08237	2521.6
155.0842	3418.8
155.08603	3396.1
155.08786	2260.3
157.04382	1380.3
157.04568	3381.8
157.04756	5523.1
157.04942	6291.6
157.05128	5100.3
157.05315	2824.2
157.05502	911.5
157.08302	1863.2
157.08488	3008.1
157.08675	3929.2
157.08862	4514.8
157.09048	1438.0
157.09375	711.2
157.09561	6479.7
157.09749	18463.7
157.09935	31333.2
157.10123	37164.3
157.10309	26561.1
157.10495	14471.8
157.10683	4286.8
157.10869	475.3
158.44147	1289.3
158.44336	2520.1
158.44525	3216.4
158.44714	2873.0
158.44904	1761.9
159.05977	2078.4
159.06168	4699.8
159.06357	9462.7
159.06548	11380.3
159.06738	6272.9
159.06927	3546.7
159.07118	1439.0
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159.11076	13566.9
159.11267	48211.4
159.11458	85278.6
159.11647	113457.7
159.11838	90074.0
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159.12218	19437.5
159.12408	6597.4
159.12599	3229.8
159.1279	2391.1
159.13017	3767.9
161.08975	1500.8
161.09169	6502.6
161.09364	13335.1
161.09558	20215.2
161.09752	19046.1
161.09946	12108.0
161.10139	5671.5
161.10333	1999.8
161.1223	785.4
161.12424	2682.9
161.12617	12749.6
161.12811	43514.1
161.13007	78974.9
161.132	109235.6
161.13394	92042.5
161.13588	55526.2
161.13782	22297.9
161.13976	6408.7
161.14169	1499.1
163.05353	1315.8
163.05551	7946.4
163.05748	15782.7
163.05945	22708.7
163.06143	19213.8
163.0634	11588.8
163.06538	4549.0
163.06735	1354.9
163.06961	2217.4
163.07158	3193.9
163.07355	3591.9
163.07553	3021.0
163.0775	1913.8
163.10515	1454.2
163.10713	5338.5
163.1091	10349.0
163.11108	14989.8
163.11305	12908.6
163.11502	7511.5
163.117	2584.5
163.11897	946.8
163.13829	840.2
163.14026	3407.4
163.14224	17364.6
163.14421	46754.9
163.14619	77868.1
163.14816	91481.3
163.15015	65473.9
163.15211	36114.9
163.1541	12093.1
163.15607	4127.7
163.15805	1841.5
165.07436	1872.9
165.07637	2834.0
165.07838	3139.7
165.0804	2509.3
165.08241	1590.6
165.08441	314.9
165.08643	3703.5
165.08844	8647.8
165.09045	13863.1
165.09247	13325.6
165.09447	8065.7
165.09648	3138.9
165.0985	1101.1
165.12263	1118.6
165.12465	2611.7
165.12666	3633.3
165.12868	3356.7
165.13069	1980.5
169.08362	1971.9
169.08571	3157.3
169.08778	3744.1
169.08987	3191.2
169.09195	2070.7
169.09404	1615.6
169.09613	5583.3
169.09821	12119.1
169.1003	19097.0
169.10239	19499.2
169.10446	12253.1
169.10655	5429.3
169.10864	697.9
171.05862	2211.7
171.06075	8610.0
171.06287	16709.6
171.06499	23987.9
171.06711	20805.3
171.06923	12711.6
171.07137	5098.8
171.07349	1296.4
171.07533	1025.7
171.07745	3273.3
171.07957	3664.6
171.0817	3074.7
171.08382	1925.4
171.10855	1149.5
171.11067	8610.9
171.11279	20865.2
171.11491	34083.7
171.11703	36734.6
171.11916	24813.3
171.12129	12896.1
171.12341	4142.8
171.12553	1248.5
173.07443	799.2
173.0766	2630.2
173.07875	5207.8
173.08092	6974.0
173.08307	6614.8
173.08524	4396.3
173.08739	2021.7
173.09171	1884.0
173.09387	3208.8
173.09602	3874.9
173.09819	3504.7
173.10034	2471.5
173.12151	1263.9
173.12367	2506.7
173.12582	12902.1
173.12799	39205.4
173.13014	66638.7
173.13231	82740.2
173.13448	61561.4
173.13663	34884.9
173.13879	11633.4
173.14095	3863.2
173.14311	1679.6
175.10432	326.9
175.10652	5477.6
175.10872	11488.8
175.11092	17182.1
175.11311	15213.0
175.11531	9494.3
175.11751	4028.4
175.11971	1128.1
175.13934	2288.5
175.14154	10124.5
175.14374	32938.6
175.14594	56882.4
175.14813	73565.7
175.15033	56532.8
175.15253	32732.1
175.15472	10292.5
175.15694	2322.6
177.08743	2244.6
177.08966	3361.5
177.0919	3641.9
177.09413	2798.1
177.09637	1345.4
177.12096	1837.3
177.12318	4304.3
177.12543	9273.1
177.12766	12045.8
177.1299	9242.1
177.13213	4286.5
177.13437	1692.0
177.15421	716.0
177.15645	5489.4
177.15868	20757.0
177.16092	38694.5
177.16315	54586.1
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177.16762	28305.8
177.16986	11348.4
177.1721	3179.1
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179.09987	1459.0
179.10214	3576.1
179.10442	6148.9
179.10669	7364.9
179.10896	6261.0
179.11124	3662.3
179.11351	1316.9
181.09596	2000.1
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181.10059	4835.3
181.10289	4149.6
181.10521	2490.0
181.10751	1029.4
181.11676	1550.3
181.11906	3316.5
181.12138	4829.0
181.12369	4888.9
181.12601	3374.2
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183.05756	1306.7
183.05991	3637.3
183.06226	9371.1
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183.06696	13013.7
183.06931	8210.0
183.07166	2892.4
183.07401	959.8
183.09514	1485.4
183.09749	3320.4
183.09984	5260.5
183.10219	5907.6
183.10454	4623.4
183.10689	2941.1
183.10924	2782.9
183.11159	7996.4
183.11394	15513.6
183.11629	22806.3
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183.12334	4535.4
183.12569	688.6
185.12234	171.3
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185.12712	14918.6
185.1295	27330.9
185.1319	37276.1
185.13428	30497.6
185.13667	18104.8
185.13905	6582.4
185.14145	1570.5
187.092	1787.3
187.09442	4304.0
187.09685	5869.9
187.09927	5103.3
187.1017	1899.5
187.10413	1032.0
187.10655	5497.5
187.10898	12172.1
187.1114	18818.7
187.11383	17044.4
187.11626	10145.2
187.11868	4095.7
187.12111	1396.2
187.13759	279.1
187.14001	5977.5
187.14244	23538.0
187.14487	43997.7
187.14729	62329.9
187.14972	53536.0
187.15215	32501.5
187.15457	13515.7
187.157	4199.6
187.15944	1517.3
189.11995	771.9
189.12241	2679.3
189.12488	5057.8
189.12733	6239.2
189.12981	5249.9
189.13228	2933.1
189.13474	983.6
189.15405	1559.7
189.15652	10608.2
189.15898	29403.2
189.16145	49639.5
189.16393	58442.4
189.16638	41591.6
189.16885	22580.0
189.17133	7143.7
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191.13594	1564.2
191.13844	3959.5
191.14095	8479.9
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191.14597	6563.2
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191.15097	1444.2
191.17018	831.3
191.17268	5701.1
191.17519	12605.5
191.1777	19859.9
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191.18271	13891.5
191.18523	7304.3
191.18773	2181.1
193.07753	1096.3
193.08008	2941.5
193.08263	5500.5
193.08516	7060.7
193.08771	6281.7
193.09026	3694.2
193.0928	1260.4
193.11316	1488.2
193.11569	3129.8
193.11824	5047.6
193.12079	6251.6
193.12334	5943.1
193.12587	4243.1
193.12842	2174.7
193.15387	1971.5
193.15642	3496.3
193.15897	3964.9
193.16151	3009.3
193.16406	1421.7
194.81393	1654.2
194.81651	2977.3
194.81909	3511.7
194.82167	2783.2
194.82425	1348.9
195.11078	2457.9
195.11337	7182.7
195.11595	12333.8
195.11855	13137.7
195.12112	8073.5
195.1237	3381.0
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195.13145	2067.9
195.13405	2888.2
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195.13922	2953.8
195.1418	2160.7
197.12355	1446.8
197.12617	5975.7
197.1288	12940.6
197.13142	20187.3
197.13405	19762.1
197.13667	12264.8
197.1393	5317.9
197.14192	1056.3
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199.14111	9613.6
199.14378	22113.0
199.14644	35214.9
199.14911	36050.0
199.15178	23392.6
199.15443	11289.3
199.1571	2930.9
199.15977	835.7
201.06868	2357.2
201.07138	7291.7
201.07408	12410.1
201.07678	15049.4
201.0795	11184.8
201.0822	6314.2
201.0849	2220.7
201.10654	4750.1
201.10924	10868.5
201.11194	16087.5
201.11464	12728.3
201.11736	7302.7
201.12006	3616.0
201.12276	2614.9
201.12546	5449.6
201.12817	6832.2
201.13087	5752.1
201.13358	3601.8
201.13628	1781.8
201.15211	405.4
201.15482	9291.6
201.15752	37420.3
201.16022	70877.1
201.16293	101518.4
201.16563	88489.3
201.16833	54095.1
201.17105	22743.8
201.17375	7051.3
201.17645	2907.8
201.17917	2049.5
203.13374	1009.5
203.13649	2870.4
203.13922	5465.2
203.14197	7223.7
203.14471	6970.4
203.14746	5007.9
203.15021	2638.1
203.15295	946.2
203.1689	925.2
203.17165	7805.9
203.17439	21017.5
203.17714	35023.7
203.17989	40293.3
203.18263	28427.3
203.18538	15305.7
203.18813	4589.9
203.19087	800.1
207.11142	1303.7
207.11424	2635.0
207.11707	3282.9
207.1199	2843.1
207.12273	1716.8
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209.11841	3382.8
209.12128	1662.5
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209.12988	10220.0
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211.11107	3599.4
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211.13966	4827.1
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211.15422	11892.8
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213.07042	3920.3
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213.13235	6779.5
213.13531	3129.9
213.13826	1106.0
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213.15564	10411.4
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213.16449	43487.1
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213.17334	4642.6
213.1763	1368.0
215.13498	980.5
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215.14995	3374.3
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215.1703	13200.1
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217.18413	1594.1
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217.1902	9708.2
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217.1993	12501.5
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219.13344	2793.8
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219.13959	3177.5
219.14267	2084.6
219.1642	917.1
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219.17035	4905.5
219.17343	6164.8
219.1765	5588.9
219.17958	3610.1
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223.14006	1108.7
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223.15271	8419.7
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243.18352	1522.1
243.19749	544.0
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251.16719	677.1
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255.17	2767.6
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263.1684	1434.4
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267.19745	664.4
267.2016	5435.1
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267.20987	16274.1
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267.21817	7913.5
267.22229	2638.8
267.22644	956.4
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269.1965	6110.5
269.20068	4001.4
269.2049	1636.4
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269.21259	9972.9
269.21677	35700.8
269.22095	65550.5
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281.22818	37608.9
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283.23151	18377.2
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283.24509	31268.0
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287.22537	3053.1
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287.23462	5992.5
287.23923	5265.3
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287.24847	1364.9
289.23462	1120.3
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289.24863	27102.8
289.2533	33247.3
289.25797	24556.1
289.2626	13754.1
289.26727	3988.8
289.27194	293.0
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293.10617	6174.9
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293.11566	56452.6
293.12042	87341.6
293.12518	85490.8
293.12994	54693.1
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293.14423	3629.6
293.14899	2704.4
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293.23071	10937.9
293.23547	6173.9
293.24023	1708.1
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295.22925	12814.4
295.23404	25289.1
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295.24368	32491.8
295.24847	19728.0
295.2533	8288.3
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297.25208	4500.9
297.25693	5426.6
297.26178	4442.3
297.26666	2299.1
299.18582	1198.8
299.19073	3136.4
299.19565	5456.3
299.20056	6734.2
299.20544	6057.8
299.21036	3914.1
299.21527	1915.2
299.22018	1543.6
299.2251	3009.0
299.22998	5158.7
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299.24472	3971.9
299.24963	1849.9
301.23764	1413.1
301.24261	3378.6
301.24756	5615.7
301.2525	6506.3
301.25748	5300.6
301.26242	2886.1
301.2674	909.9
305.20782	813.5
305.21289	2763.5
305.21796	8085.9
305.22299	13001.7
305.22806	14286.2
305.23312	9959.3
305.23816	3616.4
305.24323	1155.8
307.22498	2161.0
307.23007	7482.3
307.2352	13746.4
307.2403	19107.9
307.24539	15745.7
307.25052	9218.8
307.25562	3106.3
307.26071	1480.0
309.09589	459.7
309.10104	3705.4
309.10617	14345.4
309.11133	26055.5
309.11649	35526.6
309.12164	28832.1
309.1268	16952.8
309.13196	6252.5
309.13712	2029.5
311.22079	1777.2
311.22598	3402.3
311.2312	7234.9
311.23639	7417.8
311.24161	5867.8
311.24683	3121.5
311.25201	932.7
313.23483	1212.8
313.24011	5904.5
313.24536	12686.8
313.25061	19717.4
313.25586	19108.9
313.26114	11762.0
313.26639	5004.3
313.27164	541.1
319.22269	1183.2
319.22809	2805.8
319.23349	5186.8
319.23889	7050.9
319.24432	7147.8
319.24973	5375.3
319.25513	2886.8
319.26053	1017.2
323.21857	2118.1
323.22406	4438.3
323.22958	11177.4
323.23508	13706.1
323.2406	11419.4
323.24612	4849.1
323.25162	2205.3
325.2002	1216.5
325.20575	3454.9
325.21133	6091.6
325.21689	8072.0
325.22244	5224.3
325.228	2161.9
325.23358	2751.8
325.23914	10622.4
325.24469	22026.6
325.25024	33757.5
325.25583	32660.1
325.26138	20330.5
325.26694	8949.3
325.27249	1895.8
335.2009	1537.3
335.20673	3103.6
335.21252	8861.5
335.21835	15014.4
335.22418	16978.1
335.22998	11860.5
335.23581	6441.7
335.24164	1916.1
337.2301	942.9
337.23599	5235.9
337.24185	14807.1
337.24774	25310.7
337.2536	31310.2
337.25946	22980.1
337.26535	12570.2
337.27121	3112.0
341.23428	1052.3
341.24026	2676.6
341.24625	3850.9
341.2522	3748.8
341.25818	2494.7
343.21527	1551.4
343.22131	3694.4
343.22736	4970.0
343.23337	4283.0
343.23941	2353.2
343.25146	1863.8
343.25751	3824.3
343.26352	5192.8
343.26956	4833.9
343.27557	3151.7
343.28162	1353.5
347.211	1987.7
347.21713	3433.8
347.22327	3854.8
347.2294	2891.3
347.23553	1284.5
349.2258	2103.6
349.23196	3630.0
349.23816	4389.0
349.24435	3789.1
349.25055	2241.8
355.24313	1737.3
355.24948	6370.9
355.25586	12400.2
355.26221	18027.5
355.26855	15859.8
355.2749	9230.0
355.28125	3188.8
355.2876	1614.5
361.21326	852.3
361.21976	5803.8
361.22629	12751.2
361.23279	19916.1
361.23929	19601.5
361.24582	12845.9
361.25232	6487.7
361.25882	1548.7
363.24158	1004.4
363.24814	4741.9
363.2547	16093.6
363.26126	28514.6
363.26782	38042.0
363.27438	30382.6
363.28094	17892.5
363.28754	6200.4
363.2941	1840.4
379.24429	1614.6
379.25128	3448.4
379.2583	4930.8
379.26529	4980.8
379.27231	3533.0
379.2793	1586.5
381.24738	1431.7
381.25443	7589.2
381.26151	29822.0
381.26855	60068.3
381.2756	90544.0
381.28268	85307.9
381.28973	53652.3
381.29678	24494.5
381.30386	7173.1
381.31091	2424.5
391.06143	1324.7
391.06879	2866.5
391.07611	8981.3
391.08344	15634.7
391.09079	19159.6
391.09811	13953.2
391.10544	7574.7
391.11279	1987.2
397.25714	1641.7
397.26465	3133.0
397.27216	3795.4
397.27966	3012.5
397.28717	1358.8
399.2529	831.6
399.26047	6095.9
399.26804	28953.6
399.2756	71568.0
399.28317	117575.9
399.29074	132228.5
399.29831	91886.7
399.30588	49411.0
399.31345	15949.0
399.32098	4994.6
399.32855	1867.7
415.25729	1851.8
415.26532	5660.7
415.27335	11415.7
415.28137	17174.8
415.2894	16011.9
415.29742	9755.1
415.30545	3965.1
415.31348	1554.0
417.25348	2617.1
417.26157	3132.0
417.26962	14462.1
417.27771	57731.8
417.2858	129990.2
417.29388	207918.0
417.30197	223638.4
417.31006	151603.0
417.31815	79297.1
417.32623	25104.7
417.33429	8094.1
417.34238	3819.5
417.35046	573.2
423.09344	1942.0
423.10168	6628.8
423.10995	11655.0
423.11819	13578.5
423.12646	9371.0
423.1347	3710.3
423.14297	1287.6
433.26663	1160.2
433.27518	2770.2
433.28372	4549.8
433.29227	5445.4
433.30084	4850.6
433.30939	3151.8
433.31793	1366.7
435.27414	275.2
435.28275	3219.1
435.29135	11967.6
435.29996	22633.5
435.30859	32458.2
435.3172	28762.3
435.32581	17635.6
435.33441	7511.5
435.34302	1789.4
451.28925	2349.8
451.29834	4029.2
451.30743	4611.7
451.3165	3557.1
451.32559	1612.3
527.29388	1130.9
527.30536	3003.2
527.31683	7955.9
527.32831	12935.8
527.33978	14493.5
527.35132	10101.6
527.36279	5201.0
527.37427	1797.4
545.3089	1819.4
545.32098	4420.3
545.33307	10056.2
545.34515	13690.5
545.35724	11046.0
545.36926	6399.2
545.38135	1970.5
563.31116	1178.2
563.32385	3325.3
563.33649	8200.8
563.34918	12846.6
563.36188	12810.1
563.37457	8220.3
563.38721	3182.8
563.3999	1137.7
602.47522	1718.6
602.48926	6826.6
602.50323	13309.3
602.51727	19453.8
602.53131	17209.6
602.54535	10172.6
602.55933	3756.4
602.57336	1501.7
607.17188	1684.8
607.1861	2975.4
607.20026	3470.3
607.21442	2837.1
607.22864	1545.1
621.19958	1946.8
621.21423	3192.3
621.22894	3642.2
621.24359	2931.4
621.2583	1544.1
631.28918	1636.3
631.3042	2773.7
631.31927	3269.4
631.33429	2785.4
631.34937	1632.1
670.0293	1493.5
670.04578	2859.0
670.06219	3738.2
670.07867	3603.8
670.09509	2561.1
743.23566	1738.3
743.25488	3102.9
743.27411	3682.3
743.29333	2852.8
743.3125	1198.0
748.12048	1350.1
748.13989	2760.4
748.1593	3360.4
748.17871	2729.6
748.19812	1430.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000048M
PEPMASS=743.420788
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=42.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 348.1416; sirius atomic difference: 24C, 22H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000048M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000048M
SCANS=3409
ADDUCT=[M+H]+
EXACTMASS=742.4134876100001
FORMULA=N/A
SPLASH=splash10-01ba-1794410100-a040b81dc3cac13ed1ee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04237	21.0
78.37016	23.0
83.04737	53.0
83.08367	19.0
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84.089	18.0
85.02715	471.0
85.1028	38.0
86.03188	46.0
93.06894	53.0
95.05067	97.0
95.08404	105.0
97.02779	33.0
99.04179	44.0
99.08018	64.0
103.04012	28.0
105.06998	44.0
107.08608	87.0
109.0626	33.0
109.1002	314.0
111.04476	131.0
113.05447	20.0
115.04433	34.0
116.08445	24.0
117.06552	26.0
119.08719	53.0
120.09141	19.0
120.76114	29.0
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121.09948	158.0
123.11531	74.0
125.0983	49.0
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127.03553	45.0
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129.02701	23.0
129.05415	608.0
130.05951	94.0
131.06529	34.0
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133.1026	100.0
134.05376	26.0
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148.06839	57.0
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162.1346	25.0
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187.10005	20.0
187.11572	34.0
187.1489	134.0
187.97269	45.0
188.11748	30.0
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191.1044	49.0
191.14157	25.0
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195.06047	22.0
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199.10947	25.0
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199.67276	43.0
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203.17934	44.0
204.95891	25.0
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209.50238	38.0
211.14973	29.0
213.08122	50.0
213.12637	69.0
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213.95181	19.0
214.16138	21.0
215.09045	25.0
215.14058	45.0
215.17896	180.0
217.16083	40.0
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219.01567	27.0
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227.10312	19.0
227.18033	31.0
229.15742	64.0
229.19783	118.0
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233.15044	74.0
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239.14525	22.0
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246.15471	32.0
247.14699	17.0
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283.08371	19.0
283.20041	17.0
283.24405	74.0
283.94922	17.0
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750.17749	17.0
839.01929	20.0
846.81366	24.0
887.50604	38.0
965.74146	41.0
1010.66388	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000048N
PEPMASS=743.421386
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=59.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 348.1422) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000048N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000048N
SCANS=3410
ADDUCT=[M+H]+
EXACTMASS=742.41408601
FORMULA=N/A
SPLASH=splash10-009b-1964210000-a79765fcbf13e54fe967
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
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BEGIN IONS
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INCHIAUX=N/A
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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IONIZATION=ESI
CHROMATOGRAPHY=LC
100.08376	8458.3
100.95314	1878.0
102.36951	1659.2
103.05432	1952.6
103.78416	2230.5
105.06986	21765.9
107.08551	52735.8
108.08887	2815.7
109.06133	3152.6
109.06479	35727.6
109.10121	34278.4
111.0442	3796.5
111.08044	22099.7
113.05966	19946.7
113.09606	3966.3
115.07537	4446.0
117.07006	2877.2
119.08547	29658.6
121.06477	14292.1
121.10113	32208.5
123.04395	3471.7
123.08036	43045.5
123.11687	19175.8
124.08362	3319.7
125.05976	12710.0
125.09612	41195.0
127.03905	2955.4
127.07537	11075.9
127.1117	4978.7
129.09105	5339.9
131.08543	11731.8
133.06456	3657.7
133.10118	29837.1
135.08038	21556.7
135.11674	23822.1
137.05981	7245.3
137.09607	40791.7
137.13242	7763.9
139.07524	20736.7
139.1116	26573.9
141.0909	7816.1
143.08533	4951.4
143.10648	3593.4
145.10109	24854.0
147.08017	3121.9
147.11678	40482.4
148.12012	3063.4
149.05998	4343.7
149.09622	21993.3
149.13243	25141.1
151.07542	21806.3
151.11176	14626.2
151.14847	3559.1
152.23642	1872.6
153.09108	26024.9
153.12746	4566.5
155.10661	10117.8
157.10101	11611.6
159.08041	3010.5
159.11688	21337.5
160.11166	2045.2
161.09607	11607.8
161.13255	27654.8
163.07526	2145.1
163.11162	26731.9
163.14835	10666.9
165.05498	2094.2
165.09097	13582.8
165.1274	15151.7
167.07033	6527.9
167.10666	14038.4
167.14299	9702.8
169.1013	3687.4
169.12245	2585.9
171.10155	14932.4
171.1167	18118.1
173.09608	8078.9
173.13248	35129.1
174.13567	4487.9
175.11186	13684.1
175.14807	23338.6
176.1515	2765.9
177.09119	7648.1
177.12743	12659.7
177.16351	18870.6
179.10667	32195.4
179.14311	6875.9
181.12225	51499.6
182.12555	3198.9
182.49393	2134.4
183.1015	10426.0
183.11684	6878.2
183.13759	2912.4
185.08078	7351.4
185.09605	2757.6
185.11746	2672.1
185.13235	16211.2
185.1537	2069.6
187.11166	6168.3
187.14801	38869.3
188.15077	3083.5
189.09065	4255.5
189.12733	23554.6
189.16348	13944.4
190.13039	2102.9
191.10667	11402.6
191.14299	15753.7
191.1796	3875.2
193.08624	4677.3
193.12215	8394.4
193.1584	5889.4
195.10156	9094.6
195.11667	2310.3
195.13826	5775.3
197.11708	17643.2
197.13231	7398.8
197.15358	2320.5
199.11122	3367.0
199.14804	14725.0
200.15141	2478.2
201.12715	9419.6
201.16342	12668.8
202.1299	2286.6
203.14301	21717.4
203.1794	5441.5
204.14723	2130.2
205.0858	2044.9
205.12242	11891.9
205.15862	29473.1
206.16156	2426.7
207.10179	4755.0
207.13809	15794.2
207.17448	10494.0
209.11713	8059.0
209.13255	4696.0
209.15352	3972.3
211.11194	2429.5
211.13326	3814.2
211.1479	8601.2
213.12708	7841.4
213.16362	14805.6
215.10663	2682.4
215.14301	9679.5
215.17976	17875.2
217.12251	6681.6
217.15865	8692.7
217.1951	4722.4
219.13779	11049.2
221.15375	19659.9
222.15796	2556.2
222.69017	2259.7
223.09671	22642.4
223.13275	8113.7
223.14784	6294.6
223.16931	13565.0
225.11212	4715.9
225.14856	12886.2
225.16338	12834.0
225.18483	4802.2
227.14301	8338.4
227.17921	15325.4
228.18237	2589.1
229.15881	12557.8
229.19508	7450.8
231.13783	10439.9
231.17442	7807.1
233.11661	2253.9
233.15378	3387.0
233.18997	7749.4
235.13286	6898.8
235.16878	2540.0
237.14856	7339.7
237.16342	6024.0
239.14337	2668.4
239.16415	9408.4
239.17838	11077.0
241.15854	10384.7
241.19502	5810.0
243.13802	2335.8
243.17442	14475.9
243.21075	4493.4
245.11681	3007.7
245.1537	4930.0
245.19017	6714.0
247.13289	2493.8
247.16917	5152.2
249.14879	5759.3
249.18404	4739.4
251.16437	2931.7
251.17918	7806.2
253.15852	4261.7
253.19496	8643.1
255.1382	2529.5
255.1738	4924.4
255.21088	8606.7
257.1535	5450.4
257.18988	10394.0
257.22757	2233.0
259.16934	8333.5
259.20572	4910.7
261.11206	3821.8
261.16397	2489.4
261.185	7552.3
263.12769	7212.1
263.16434	4836.4
263.17798	3872.0
263.20105	2803.3
265.19504	4815.0
267.17416	6443.7
267.21063	4541.6
269.18988	7687.8
271.16971	2672.7
271.20581	9121.8
273.14893	7423.7
273.22165	6471.6
275.16367	4879.8
275.20068	4659.4
277.14261	2104.7
277.18042	3767.2
277.19427	3092.7
279.1228	11073.8
279.21082	3025.2
281.13776	2604.1
281.19061	6490.0
281.22665	3973.6
283.20517	6843.3
285.18573	4548.1
285.22128	6580.9
287.20053	6119.6
289.1958	2670.1
289.21625	3122.9
291.15942	10809.9
291.21085	5184.1
295.20541	4737.1
295.24231	3581.6
297.22083	7362.8
299.20032	11702.5
301.216	7782.9
303.19553	3838.9
303.23245	4295.0
305.21048	3206.9
305.22647	3108.3
307.20557	3426.7
309.16986	19478.7
309.22083	5176.5
311.20096	3925.1
311.23663	6803.5
313.21524	4570.4
313.25244	2338.5
315.23236	6123.9
317.21094	14179.5
323.20004	2489.6
323.23682	2162.6
325.21732	3026.9
327.23193	5638.2
329.24673	11348.5
331.22571	2171.8
333.24203	3242.2
335.2384	2816.8
335.27325	2770.4
337.16614	2996.2
339.23184	2597.4
343.99487	2516.5
345.24237	4107.8
347.25708	2677.8
349.25378	4303.6
351.23251	4023.3
353.24783	3969.6
357.27777	3132.3
367.263	8706.9
369.27841	2648.6
375.26901	3331.0
381.27881	3521.9
383.29443	6218.2
385.27359	15159.0
387.28928	3066.8
393.27872	13281.0
403.28366	6186.5
411.28925	25574.5
412.29443	3235.8
425.30414	4738.4
427.3208	4430.6
429.29993	54421.2
430.30298	9388.1
441.29871	2791.6
443.31384	12736.9
444.31699	2776.2
445.33035	4558.9
447.31058	18023.3
447.34106	3184.4
461.32489	2961.7
463.28174	2321.6
495.31067	6995.7
495.34503	2716.9
513.32043	12707.3
513.35498	3086.9
513.39325	2981.2
514.32349	5248.1
517.31659	3277.9
523.34094	7362.2
531.33313	23400.8
531.40271	3631.5
532.33569	3808.1
541.3515	6205.7
547.37756	2441.8
553.3526	3014.0
559.36133	6306.5
565.38605	3237.4
583.32172	2514.2
609.41284	3953.9
627.4248	5280.7
637.40631	4151.8
645.43372	3544.9
646.71497	2283.1
726.76355	2503.8
737.45386	15551.1
738.46588	3823.8
755.47028	30336.8
756.4754	7401.8
773.47827	44127.2
774.479	12522.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000048V
PEPMASS=773.482066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 378.2029; sirius atomic difference: 26C, 28H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000048V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000048V
SCANS=3418
ADDUCT=[M+H]+
EXACTMASS=772.474765796539
FORMULA=N/A
SPLASH=splash10-0ab9-0941100000-3e0b564d6527d3bb2697
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.08377	36610.7
101.05961	2478.9
105.06989	40344.7
107.04885	6206.0
107.08553	118790.8
108.08871	3861.3
109.0648	123053.8
109.10117	59981.7
110.068	4412.7
111.04366	8766.9
111.08044	36894.3
111.81397	2277.8
113.05627	3232.5
113.05965	38997.1
113.09602	11438.1
115.03869	3324.5
115.07536	13900.9
115.11143	2123.3
117.0697	3007.4
119.08556	55173.4
119.62881	2182.9
120.08865	3966.3
121.06485	17421.6
121.10114	74957.8
123.04375	6137.2
123.08041	115876.0
123.11687	22631.6
124.08356	4980.1
124.1199	2508.5
125.05973	30926.8
125.09602	93958.9
127.07542	19339.4
127.11154	3750.9
128.07843	2730.3
129.0688	2162.3
129.09058	2696.5
131.08539	19577.9
133.06439	8284.0
133.10117	49848.0
135.04384	5831.2
135.08035	37333.7
135.11673	44282.4
136.11987	3115.2
137.05972	10742.2
137.09605	65183.3
137.13217	9319.0
137.76956	2129.6
138.09895	3053.9
139.07524	25490.9
139.11162	58681.3
140.1145	2645.2
141.05406	6247.2
141.09091	27837.8
143.07005	2434.3
143.08514	9642.9
143.10645	12093.3
144.31664	2384.0
144.32173	2593.1
145.1012	45820.9
147.08034	13200.6
147.1167	71150.2
148.11969	5393.5
149.05945	6712.5
149.09612	39194.8
149.13251	33541.4
150.09987	2867.5
150.13527	4044.9
151.07539	35600.5
151.11182	38075.5
151.14792	3580.4
152.07849	3773.8
152.1149	3085.7
153.05406	9157.9
153.09113	36676.6
153.12764	14156.1
153.98476	2369.8
155.06958	4155.7
155.10651	14712.2
157.10132	23574.6
159.08023	11626.0
159.11688	58700.8
161.09607	31406.6
161.13246	51610.6
162.13551	2871.0
163.07484	7050.0
163.11171	53830.8
163.14203	2168.4
163.14799	22455.8
164.11459	3181.4
165.09109	17112.0
165.12752	25239.3
167.06972	9766.4
167.10046	1956.9
167.10663	17689.4
167.14279	3250.1
169.08537	8088.1
169.10057	7968.0
169.12219	2188.6
171.06511	10362.4
171.08038	3510.3
171.10155	23239.1
171.11676	30581.8
173.09634	13704.8
173.13248	67880.1
174.13527	3816.4
175.0744	2955.4
175.10512	2329.6
175.11168	32351.8
175.14812	64620.4
176.15115	4776.5
177.09106	17334.0
177.12738	34889.9
177.15701	2759.4
177.16385	44170.7
178.12975	2338.3
179.06969	3470.7
179.10661	51333.4
179.14238	7498.0
180.10939	4777.8
180.8159	2457.5
181.0853	6621.2
181.12221	148790.1
182.12593	10894.7
183.1008	10145.2
183.11652	12429.1
183.13722	6021.7
184.07251	2912.4
185.09557	6509.7
185.12503	2740.7
185.13243	39487.5
186.13475	3861.0
187.11171	23623.4
187.14799	86930.6
188.15076	4765.1
189.09021	4857.9
189.11977	2752.2
189.12727	38245.1
189.15677	2215.0
189.16362	25581.7
190.12987	2953.1
190.16725	2346.0
191.10643	35565.5
191.14301	31313.3
191.17897	3659.1
193.08533	6701.8
193.12212	29942.5
193.15858	18499.1
195.10107	8541.3
195.11595	7752.7
195.13716	9066.4
197.11717	72815.0
197.13148	17101.4
198.11971	7452.5
199.11197	10535.0
199.11938	2958.0
199.13249	4504.7
199.14803	27121.0
201.09013	2374.7
201.12735	19345.6
201.16364	29698.7
203.10657	18821.2
203.14305	59483.6
203.17868	7151.9
204.14619	3024.5
205.08533	4414.0
205.12218	16658.8
205.15872	51972.3
206.1252	2638.1
206.16167	4558.4
207.10078	8362.0
207.13734	7754.6
207.17361	9493.3
209.11736	18239.6
209.1319	7596.5
209.15291	3406.3
211.09601	4419.5
211.13205	10265.0
211.14812	23264.3
213.1115	2852.2
213.1273	15495.1
213.16386	28293.5
215.1433	15308.4
215.1795	41371.9
216.18195	4870.7
217.12247	29505.5
217.15843	21921.3
217.19423	7452.3
219.12965	1991.5
219.13806	20684.6
219.17368	6308.2
221.11714	12009.2
221.13223	3978.7
221.15363	60589.1
222.12025	2686.8
222.15666	5362.2
223.13205	6886.0
223.14742	8614.3
223.16907	23797.6
225.11119	6084.7
225.12688	6895.0
225.16386	24261.5
227.12715	7247.9
227.1432	16444.4
227.17931	27612.4
229.12184	3645.2
229.14914	2243.1
229.15871	22239.7
229.19543	10650.1
231.10075	4499.5
231.13809	29327.1
231.17427	19190.8
232.14098	4236.9
233.11646	5195.8
233.15286	9567.6
233.18993	17586.4
235.13202	9379.1
235.14752	2824.5
235.16933	12633.7
237.14861	22879.8
237.16333	13214.4
238.15063	2713.9
239.14261	9504.3
239.16341	47041.6
239.17833	12742.6
240.1667	6645.3
241.12126	3890.3
241.15924	11868.1
241.19505	14703.8
243.13751	3010.3
243.17444	32061.7
243.2099	6277.9
245.1171	4783.3
245.15385	14235.6
245.19025	18916.4
247.13237	4557.6
247.16959	13422.3
249.11192	4030.5
249.14801	10868.5
249.16327	5150.7
249.18436	3017.6
250.1545	2295.5
251.16356	7384.5
251.17857	14117.7
253.14352	3098.1
253.15779	9985.8
253.18205	2993.4
253.19487	21883.3
255.17424	14633.2
255.21053	19646.0
256.21326	3419.4
257.15302	7045.0
257.18942	10791.9
257.22531	8377.8
259.13303	28236.5
259.16885	10799.8
259.20511	3963.4
260.13577	4173.8
261.14764	4287.7
261.18484	12382.7
263.12695	2705.4
263.16324	18537.2
263.17761	5080.1
263.20004	2721.9
265.15677	4066.7
265.19458	11501.1
267.12216	6143.5
267.17361	11134.0
267.2095	8401.4
269.18985	12708.2
269.22528	3817.1
271.1683	4954.7
271.20572	21636.7
272.2085	3161.9
273.18427	4308.4
273.22195	12329.2
275.16364	5303.2
275.17789	4408.6
275.20108	10986.4
275.23749	2441.2
277.14346	32023.1
277.17908	4317.7
277.19354	6808.3
278.14624	3281.4
279.17371	3135.8
279.1947	2372.0
279.20956	7066.9
281.18961	10991.1
281.22488	6124.1
283.20602	21482.5
283.24161	3019.7
284.20795	4568.5
285.18396	7595.4
285.22156	12458.8
287.1991	5299.1
289.19431	2812.0
289.21521	8409.9
291.20972	5509.6
291.23294	2862.7
293.13681	2718.7
293.17453	5148.1
293.18948	6842.2
293.22556	6148.0
295.15424	16957.6
295.20551	10692.4
295.24179	2834.1
297.18399	3130.3
297.21997	8435.8
299.20068	21037.1
299.2359	4064.0
301.1792	2456.4
301.21588	21923.5
302.21899	3399.3
303.194	5056.5
303.23065	7259.2
303.26633	2165.8
305.22607	3277.4
307.1539	2518.9
307.20462	8814.1
307.22333	4061.7
307.24121	3857.2
309.22107	13158.4
310.22385	4475.1
311.20074	16162.6
311.23682	14156.2
312.20435	3498.8
313.21494	10181.3
315.19409	2711.2
315.23059	7362.8
317.21085	22431.8
317.24588	3280.7
318.13568	2431.8
319.2254	6963.1
321.21954	6114.6
323.14798	3606.2
323.20001	2713.2
323.23669	5493.7
325.21536	10309.2
325.25153	4330.9
327.23196	13326.2
328.23456	2855.6
329.21179	10926.0
329.24695	10972.4
331.2244	3714.7
331.24298	2899.8
333.16943	3227.7
333.24121	2849.7
335.21927	4365.8
335.23663	3390.4
336.22311	3057.1
337.21381	5059.8
337.25092	5361.1
339.22958	3291.9
339.26776	3602.4
343.22623	3356.4
343.26303	2762.5
345.24139	8670.2
347.21936	3653.9
347.23773	3600.6
347.25653	5026.1
349.25116	6568.7
351.2308	3066.2
351.26651	3934.9
353.24661	5809.6
355.22607	2497.9
355.26212	5343.6
357.24054	2805.8
365.24539	7056.8
367.26312	17256.8
369.27722	4033.2
371.25558	5541.1
373.27332	3053.9
379.29855	5464.5
381.27682	8281.3
383.25681	6991.2
383.29263	2804.4
385.27301	15575.6
387.28885	3095.7
389.28311	5012.8
393.27612	3760.7
394.2197	2456.0
397.30841	7051.0
399.28934	17409.0
400.29248	5094.8
401.26834	5078.4
403.28354	7475.1
407.29443	20849.2
408.29681	2891.8
411.28989	11159.7
423.2868	2824.3
425.3049	57904.5
426.30728	6566.1
427.31885	4149.1
429.29865	12887.7
430.30164	2648.6
439.28094	2744.7
439.32089	2634.3
443.28406	4190.6
443.31543	113512.0
444.31915	26283.5
445.33008	3691.0
447.34467	6413.4
448.34717	2698.6
449.3046	2484.4
453.33606	3164.0
461.32617	28729.1
462.3266	3608.6
463.28476	4491.6
463.31717	2795.5
465.33429	2350.6
479.31351	2991.5
481.29349	6247.6
495.04776	2838.6
495.345	3646.9
499.30249	7815.2
500.30728	2573.4
509.36221	3855.5
513.354	3201.3
517.31213	9487.7
519.34686	10469.0
526.33496	2747.1
537.35486	8679.2
545.3808	8168.1
555.3667	4527.9
556.37012	3177.8
573.37744	3833.3
605.41772	3516.9
607.37811	3176.3
623.43036	4535.6
641.43677	6466.3
659.448	5176.3
701.4386	3614.2
706.13275	2877.3
719.4502	12335.5
720.45081	3217.4
737.46155	24874.6
738.46564	10660.4
755.47241	81624.8
756.47516	30780.9
772.51013	3071.2
773.47772	104779.2
774.48328	32270.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000048W
PEPMASS=789.54971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 394.2705; sirius atomic difference: 25C, 34H, 2N, 2O); spectral match to CCMSLIB00005465198, "(3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000048W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000048W
SCANS=3419
ADDUCT=[M+H]+
EXACTMASS=788.542409866213
FORMULA=N/A
SPLASH=splash10-0006-0119000000-f248a55acc769c655f10
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
61.66923	1688.0
81.0699	10011.6
87.0436	1751.1
89.05975	1843.6
90.38025	1628.5
91.05408	3055.3
93.06993	4259.1
95.08559	4324.8
96.41143	1670.6
105.06976	8804.1
106.46255	1633.7
107.08533	11677.6
109.101	3500.4
119.08539	8071.7
121.10097	7841.7
130.32396	1592.7
131.08589	4077.5
133.10117	6583.6
135.11673	8490.6
145.10103	9568.4
147.11661	10436.4
159.11684	21287.1
161.13228	17595.7
163.14731	2230.1
167.1075	2413.3
169.10078	2797.2
171.11665	20173.3
173.13203	8064.7
175.14795	2458.3
179.10666	3009.8
185.13155	12272.8
187.14732	6454.7
191.1057	2351.7
193.12184	3647.3
195.11691	2446.1
195.13715	2134.8
197.13129	3313.9
199.14781	14696.1
201.16327	3458.9
207.13783	2935.6
211.14735	3732.2
213.1275	28010.4
213.16331	31871.4
215.17815	2972.5
223.14835	2691.0
227.14371	2802.8
227.17999	3097.2
229.158	2238.6
231.13803	21192.6
233.15329	11543.6
235.17088	1600.0
241.15796	3570.5
245.15431	7080.5
247.16927	11110.7
254.20358	3701.3
255.17337	1885.2
257.90909	1798.5
259.16934	8274.7
273.18509	1904.6
279.20969	14402.2
281.22595	34159.1
282.23053	2412.5
287.19983	3063.6
295.23975	2104.4
299.20047	2287.9
305.22513	23408.2
323.23648	62963.6
324.2395	4310.5
341.24744	606528.1
342.25043	59308.5
359.25797	211032.2
359.30344	4359.0
360.26108	18802.2
377.26813	2952.0
516.93549	1841.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000048X
PEPMASS=789.548723
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=33.33
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 394.2695; sirius atomic difference: 25C, 34H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000048X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000048X
SCANS=3420
ADDUCT=[M+H]+
EXACTMASS=788.541423287352
FORMULA=N/A
SPLASH=splash10-0a6u-2915000000-f8863c58761d75759708
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03938	2449.6
55.05513	5053.1
57.78348	2649.8
67.05493	22207.6
67.91539	5685.6
69.034	4363.4
69.07045	6931.0
79.05475	11952.7
79.18633	3332.7
81.0704	38924.4
83.08591	4315.4
86.09684	3186.0
91.05468	11717.2
91.52853	2356.9
93.07024	28948.2
95.08583	32540.4
96.38522	2379.1
105.07013	45646.3
105.07671	3565.0
107.08581	34247.3
109.10124	18855.7
117.07027	8178.5
119.08571	27206.6
121.10114	37744.0
123.11662	5908.4
131.08574	17318.9
133.10107	47741.9
135.11682	20427.9
143.08519	8780.8
145.10098	26126.7
147.11652	35651.3
149.13194	13522.1
155.08469	3417.4
157.10072	13384.2
159.11664	87408.9
161.13219	38784.6
163.112	6975.2
163.14801	4031.2
164.97435	3175.5
167.10643	6023.0
171.11682	10765.8
173.13235	23998.3
175.11107	5151.8
175.14799	10269.9
177.1275	6980.3
179.10635	8690.1
181.12222	6542.5
183.11703	3306.4
185.1324	16972.2
187.14804	7052.8
193.12257	10498.3
197.13193	8015.4
199.14804	26272.4
201.1633	5062.1
203.1424	4217.5
209.13232	6551.7
211.14821	5295.4
213.12637	2585.3
213.16325	11353.7
213.18246	2589.5
217.15788	2631.2
219.13914	2613.3
225.1631	3534.0
231.13651	3296.5
233.15321	3778.9
235.16956	3570.1
239.17967	3601.6
241.19498	2903.1
245.15282	2686.4
249.16441	3214.9
254.20007	5913.3
265.19458	3577.6
270.99841	2530.9
273.18625	2798.2
279.21033	8608.2
281.2261	26664.7
295.24216	10486.0
299.23682	14426.5
305.22577	13614.0
313.25082	5577.3
323.23584	34731.8
329.24625	3991.2
341.2468	134980.0
341.81152	2580.8
359.25742	64486.6
364.97784	2532.0
377.26764	163581.2
789.54846	34877.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000048Y
PEPMASS=789.552126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=43.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 394.2729; sirius atomic difference: 13C, 40H, 5N, 6O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000048Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000048Y
SCANS=3421
ADDUCT=[M+H]+
EXACTMASS=788.54482556
FORMULA=N/A
SPLASH=splash10-0006-0249111400-5d11e494e796591be479
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.05028	22.0
117.0695	26.0
121.10348	34.0
125.03966	29.0
129.7812	24.0
130.03346	11.0
130.30756	13.0
133.15012	27.0
145.10286	24.0
147.10965	24.0
155.11067	11.0
157.06721	16.0
157.09799	20.0
158.0946	32.0
162.13252	25.0
165.09038	30.0
167.10419	16.0
171.11656	27.0
173.13133	20.0
175.07782	29.0
187.12531	21.0
187.14743	28.0
189.12596	61.0
193.12151	30.0
195.13972	22.0
197.12939	20.0
201.15935	16.0
205.09924	20.0
207.14085	16.0
209.13254	18.0
213.11597	21.0
213.15753	109.0
215.07372	26.0
215.13927	19.0
222.08691	18.0
226.14781	29.0
227.15366	31.0
231.1342	30.0
233.14688	29.0
234.06107	56.0
240.28676	27.0
245.09999	14.0
245.14583	54.0
255.20898	16.0
263.20547	52.0
265.1893	17.0
268.24741	22.0
269.05939	32.0
271.06754	21.0
273.12289	22.0
279.20953	44.0
280.21725	28.0
281.23099	46.0
282.16226	37.0
285.07928	35.0
287.01505	34.0
290.10236	23.0
295.23434	17.0
299.12167	34.0
299.24548	22.0
305.22778	33.0
306.21426	25.0
308.98904	22.0
318.19559	17.0
323.23804	74.0
331.0787	18.0
340.59067	29.0
341.18866	30.0
341.24515	751.0
342.24863	202.0
343.25433	57.0
344.26227	36.0
346.2887	33.0
357.27625	17.0
359.20023	23.0
359.25864	271.0
360.26108	72.0
360.45938	19.0
361.28503	32.0
362.24857	17.0
365.31152	17.0
366.3118	26.0
373.28293	37.0
377.25302	21.0
377.28018	25.0
377.33267	20.0
378.26315	14.0
379.30121	80.0
383.11859	23.0
383.15659	31.0
387.17133	25.0
389.25583	22.0
393.10443	26.0
393.25479	22.0
395.245	36.0
396.29022	14.0
397.26007	19.0
399.67322	16.0
414.16708	33.0
419.17593	20.0
423.23325	15.0
435.14133	20.0
439.35776	19.0
452.25195	12.0
467.66293	31.0
469.21222	51.0
469.35422	16.0
470.32718	24.0
473.14062	20.0
478.22794	22.0
481.319	14.0
482.22864	20.0
483.26089	26.0
485.17752	17.0
487.25854	23.0
492.37222	24.0
493.24805	23.0
496.16782	41.0
502.19412	26.0
506.1239	19.0
507.23734	46.0
512.20398	22.0
526.28326	20.0
529.18689	23.0
531.19623	33.0
539.28949	23.0
541.15991	11.0
546.23645	16.0
574.32715	21.0
580.18579	15.0
588.57568	30.0
593.36011	13.0
593.81598	28.0
601.11676	28.0
611.18396	13.0
621.33234	16.0
624.10217	22.0
627.26709	19.0
630.21552	16.0
640.30725	30.0
644.21594	16.0
649.13666	17.0
663.30719	14.0
668.3139	26.0
669.29364	20.0
671.31549	18.0
678.27454	20.0
685.37323	19.0
687.39557	22.0
694.21851	24.0
702.27863	16.0
725.3064	13.0
753.22852	18.0
754.55029	24.0
759.25177	23.0
765.37354	14.0
768.98364	30.0
769.40802	16.0
770.31793	16.0
771.53125	30.0
772.54108	17.0
776.32202	32.0
785.47375	18.0
785.92035	21.0
787.32617	43.0
787.36462	31.0
788.2583	16.0
788.32275	20.0
788.38477	25.0
788.44012	13.0
789.17212	21.0
789.2851	17.0
789.39618	20.0
789.46161	13.0
789.55127	316.0
790.35083	22.0
790.54993	56.0
791.4223	60.0
791.56891	35.0
792.25543	16.0
792.41278	19.0
792.53455	19.0
793.1778	23.0
846.23682	11.0
850.35608	19.0
861.68842	12.0
863.43005	24.0
863.57526	20.0
871.46106	15.0
905.56067	17.0
932.94794	32.0
949.40259	21.0
991.52008	13.0
1025.47498	17.0
1052.61292	35.0
1064.47827	34.0
1081.11829	16.0
1111.61108	27.0
1138.14709	26.0
1272.23865	29.0
1285.34534	15.0
1319.31799	20.0
1365.8645	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000048Z
PEPMASS=789.608686
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 394.3295; sirius atomic difference: 21C, 46H, 6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000048Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000048Z
SCANS=3422
ADDUCT=[M+H]+
EXACTMASS=788.60138647
FORMULA=N/A
SPLASH=splash10-000t-1869437300-923d0862f3dfc3fa1df0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
46.85229	172.0
47.25047	268.0
48.13873	212.0
48.51463	200.0
50.38781	160.0
50.54599	108.0
56.72215	144.0
66.64551	192.0
77.26864	96.0
79.37444	124.0
80.05598	264.0
81.11241	200.0
82.5781	180.0
83.08469	184.0
83.81651	252.0
84.44374	152.0
86.67966	148.0
89.59842	144.0
89.94875	188.0
91.04953	724.0
91.63642	260.0
93.06918	172.0
95.08464	984.0
97.0656	164.0
98.93707	96.0
98.9865	144.0
102.93316	200.0
103.32278	148.0
103.89743	188.0
104.48791	184.0
105.06703	532.0
105.19215	108.0
106.23453	216.0
107.08163	884.0
107.10503	280.0
107.175	164.0
108.94176	132.0
109.10102	628.0
111.08298	232.0
111.11308	532.0
112.50809	196.0
112.83937	92.0
113.05486	208.0
114.06319	156.0
116.05902	164.0
116.09115	256.0
117.07633	108.0
119.08665	748.0
121.10016	552.0
121.12432	180.0
121.88028	116.0
122.10423	184.0
123.07926	212.0
123.11334	648.0
123.28665	112.0
124.11575	256.0
125.09209	176.0
125.13212	228.0
129.07863	236.0
130.54399	152.0
130.69849	200.0
131.01912	228.0
131.08284	364.0
132.09073	200.0
133.0994	1080.0
133.67415	180.0
134.10428	204.0
134.38297	96.0
135.11803	1576.0
136.11613	404.0
136.55086	204.0
137.05307	132.0
137.09569	380.0
137.13023	176.0
137.16479	280.0
138.10463	140.0
138.92113	328.0
139.11081	232.0
141.12753	184.0
141.43942	244.0
144.05669	208.0
144.92407	380.0
145.09996	180.0
146.24084	140.0
146.66905	152.0
147.07378	224.0
147.11552	636.0
148.1219	180.0
149.09532	580.0
149.13103	544.0
150.13431	208.0
151.10765	240.0
151.14697	492.0
151.35953	96.0
153.12033	244.0
154.41222	256.0
155.08307	208.0
155.1084	492.0
155.27551	212.0
156.11345	252.0
157.09898	236.0
158.86295	256.0
158.89552	332.0
159.1143	856.0
160.74763	184.0
161.09651	272.0
161.12956	288.0
161.86607	212.0
162.13426	180.0
162.35455	152.0
162.97316	188.0
163.03407	124.0
163.10768	164.0
163.14713	188.0
164.32092	244.0
164.90242	216.0
165.12907	248.0
165.168	676.0
165.80475	276.0
166.1351	172.0
167.10762	216.0
167.14554	220.0
169.09729	192.0
169.12314	264.0
170.68817	184.0
171.11813	344.0
171.81976	180.0
173.0963	196.0
173.1358	384.0
174.13614	248.0
174.46945	180.0
175.06862	176.0
175.1107	116.0
175.14882	632.0
175.17458	216.0
176.15129	200.0
176.25156	140.0
177.12199	276.0
177.16122	656.0
178.16742	240.0
179.10876	232.0
179.13907	460.0
179.17712	172.0
181.10074	220.0
181.12024	236.0
183.11662	160.0
184.85175	180.0
185.13081	404.0
186.06725	228.0
186.13461	228.0
187.10722	180.0
187.14775	816.0
188.14735	144.0
188.59207	188.0
189.12396	380.0
189.1633	1080.0
190.17323	384.0
191.14764	268.0
191.18198	228.0
192.36984	208.0
193.12428	592.0
193.15918	340.0
194.16058	248.0
195.11459	188.0
195.13403	220.0
195.17847	224.0
195.32846	104.0
196.17952	192.0
197.1339	332.0
197.1608	340.0
198.13612	200.0
198.1725	304.0
199.14809	212.0
200.03217	204.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000490
PEPMASS=793.39936
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 398.1202; sirius atomic difference: 13C, 18H, 8N, 7O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000490
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000490
SCANS=3423
ADDUCT=[M+H]+
EXACTMASS=792.39206031
FORMULA=N/A
SPLASH=splash10-00fr-1469700000-2cc4b24ca4c973d8a78c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=801.5155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 406.2363) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000491
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000491
SCANS=3424
ADDUCT=[M+H]+
EXACTMASS=800.508200128539
FORMULA=N/A
SPLASH=splash10-0zmr-0951100010-5717891fb93d76b13fe1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000492
PEPMASS=801.551514
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000492
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MS2_EXPLAINED_INTENSITY=N/A
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390.27075	9524.8
395.24017	20286.6
407.27722	20759.9
445.11713	5002.9
721.0332	5750.5
END IONS

BEGIN IONS
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000493
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ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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504.85345	1955.0
629.65137	2067.2
END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=30.0
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000494
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157.10176	10853.7
159.11708	85283.8
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241.15967	11115.2
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249.16458	6057.7
254.20299	12955.2
255.21231	6958.1
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261.18481	7216.4
267.17545	4803.9
273.18539	11798.0
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299.20026	9154.7
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323.23737	189248.9
337.25354	26226.4
341.24796	1707680.6
355.26361	178972.4
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361.71881	5774.8
373.27417	110768.6
377.26886	20341.7
391.28683	6255.2
393.07516	4289.3
END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=30.0
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000495
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000495
SCANS=3428
ADDUCT=[M+H]+
EXACTMASS=802.55878453958
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SPLASH=splash10-0006-0229000000-818c62906becfaa494a0
MS2_EXPLAINED_INTENSITY=N/A
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447.34561	10669.6
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END IONS

BEGIN IONS
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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1356.17505	30.0
1365.57849	33.0
1372.95105	25.0
1374.04309	14.0
1400.78967	32.0
1416.80505	21.0
1482.14209	18.0
1632.50317	13.0
1642.3042	28.0
1716.28784	20.0
1746.75708	16.0
1752.77148	20.0
1812.7251	12.0
1863.92993	12.0
1870.13574	40.0
1925.90491	43.0
1962.55322	19.0
1969.86353	33.0
2003.81458	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000497
PEPMASS=803.563209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.284; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000497
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000497
SCANS=3430
ADDUCT=[M+H]+
EXACTMASS=802.555909462092
FORMULA=N/A
SPLASH=splash10-0006-0119000000-c6d4eced11c7db93c627
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
56.01581	5250.1
65.95564	3952.3
71.38647	3713.4
76.88413	4453.1
79.26479	4469.5
80.30137	4767.8
86.38976	5761.1
92.58561	5254.7
105.40225	4578.3
109.1011	4206.4
121.10176	5750.7
123.9514	4284.5
135.11707	5496.1
147.11707	13776.1
159.11725	17751.3
161.13251	15610.4
167.10562	4728.3
171.11652	8350.0
172.71284	5336.6
173.13281	7392.9
185.13248	7471.0
193.12225	6031.2
199.1481	15415.6
210.48463	5033.8
213.12732	14318.9
213.1635	18470.0
215.14223	8661.6
231.13799	17971.9
233.15414	8376.5
241.19333	4950.0
245.15439	10100.0
247.16881	9530.2
259.16687	5350.5
275.20209	5483.6
279.20804	5981.1
281.22726	19466.2
282.23111	8982.0
305.2265	13806.1
305.95303	5462.5
323.23642	45184.8
324.23904	19701.3
327.23096	6814.9
336.23917	6710.8
341.24701	454065.8
342.25046	174404.0
342.29248	5954.4
343.25473	23648.8
353.24716	6099.9
354.24982	9445.6
355.26196	47377.8
356.26517	7110.5
359.25751	161625.1
360.26129	50743.7
361.26443	8010.9
373.27377	27282.6
376.95529	6754.4
377.26962	7933.3
397.30594	9701.4
641.31183	5038.7
645.29938	6101.3
702.49622	5732.6
722.02258	5105.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000498
PEPMASS=803.566034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2868; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000498
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000498
SCANS=3431
ADDUCT=[M+H]+
EXACTMASS=802.55873372114
FORMULA=N/A
SPLASH=splash10-0006-0229000000-dd77486d24eb775a5507
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.80265	3937.9
81.07051	7254.2
91.35622	3386.0
93.07052	9826.0
95.08625	7225.2
105.07043	8023.9
107.08585	9626.4
119.08602	6685.1
121.10194	5084.8
133.10146	8765.0
135.11649	10040.5
145.10103	8532.3
147.11693	15696.5
149.13248	7161.7
149.31578	3891.8
156.76317	3870.4
157.10146	4223.4
159.11707	33792.3
161.13245	15707.2
169.10065	7476.8
171.11662	15399.5
173.13252	15834.5
175.14717	5823.8
177.35718	3672.6
185.13286	10295.7
186.98714	4357.0
187.14771	9982.2
193.12207	5864.4
193.50897	5259.0
199.14786	21191.6
207.13808	6887.4
213.12729	24500.9
213.16428	26563.2
227.14297	5981.7
227.17993	9370.8
231.13838	18966.9
233.15291	11098.4
241.15968	5081.2
241.19542	6073.6
245.15335	9588.3
246.83917	4563.6
247.16888	12799.2
254.20134	8728.0
259.16925	9538.0
279.21014	20984.8
281.22617	40766.2
285.18451	5885.0
292.36877	4134.7
295.2413	9196.2
305.22763	22779.9
323.23685	58619.5
337.25348	11067.2
341.24753	656832.6
355.26288	65292.5
359.25797	207723.7
373.2738	44154.2
377.27036	9126.6
525.59814	4887.0
529.62189	5322.1
549.13263	4406.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000499
PEPMASS=803.565279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2861; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000499
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000499
SCANS=3432
ADDUCT=[M+H]+
EXACTMASS=802.557978733458
FORMULA=N/A
SPLASH=splash10-0006-0219000000-edfeb82ba9d49a947237
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.99372	3606.0
81.07069	15247.0
81.78966	4185.7
84.4882	3569.9
93.07029	8622.1
94.3213	4474.4
95.08617	6486.3
99.39098	3781.2
105.07067	11498.1
105.75399	4468.2
107.08576	8297.9
109.10168	5468.9
119.08563	11042.5
121.10157	4501.4
133.1013	10810.8
135.11678	9392.3
145.10075	9146.3
147.11705	11496.1
149.13319	7367.7
151.11186	6658.3
153.09131	5065.5
159.11664	28958.5
161.13268	17635.5
163.1122	4054.8
163.5184	4540.8
171.11697	16923.4
173.13286	10115.5
175.14824	7869.5
179.1069	5475.3
183.11423	4540.1
185.13309	13082.5
193.12202	5420.4
195.11711	6740.4
195.33195	3863.2
197.13336	5712.9
199.14859	15961.2
213.12805	30759.5
213.16324	23336.3
227.14384	5125.5
227.18083	7655.1
231.13785	13410.2
233.15442	10786.8
241.19647	9623.8
245.15353	5650.9
247.16902	9093.9
254.20435	5131.8
259.17029	10126.8
267.1759	4562.3
277.21582	6688.1
279.21112	12183.8
281.22659	32424.0
305.22736	23357.7
323.2374	70035.8
337.25253	7564.3
341.24765	555049.3
355.26331	64466.9
359.25803	193523.6
373.27393	40595.4
377.26773	5690.4
581.01898	4527.9
642.61755	5073.7
775.51349	4397.2
786.62677	4829.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049A
PEPMASS=803.56876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2896) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049A
SCANS=3433
ADDUCT=[M+H]+
EXACTMASS=802.561460065244
FORMULA=N/A
SPLASH=splash10-0006-0219000000-7e046eaab88af4ea46ab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.71919	3814.0
91.92404	9257.4
95.08624	7022.4
99.6699	3822.7
103.28459	3676.3
105.07098	4211.4
107.08641	8125.4
109.10307	3767.1
119.08659	4557.4
120.38731	3288.0
121.10184	6207.7
131.08609	5329.1
133.07405	4250.9
133.1012	5952.2
135.11707	8435.6
145.10161	11273.4
147.11742	12177.8
159.11725	22967.9
161.13324	12849.6
169.10146	7634.8
171.11719	15239.4
173.13277	11893.4
175.14917	4702.5
179.10696	6549.8
181.12166	4698.6
185.13324	10675.5
193.12267	8743.7
195.13818	6260.2
199.14897	12908.3
207.13864	5223.9
213.12794	22239.4
213.16377	34590.1
223.15074	4433.9
227.14311	4585.6
227.17976	8281.4
231.13878	16667.7
233.15454	7691.8
245.15547	5687.3
247.16855	6938.8
259.16971	11974.4
279.21194	13941.2
281.22678	29786.0
295.24304	8599.7
297.04355	4353.0
305.22757	20815.2
323.23697	56810.4
337.25336	12133.9
341.24805	538510.3
355.26349	56011.0
359.25836	160808.1
373.27417	29665.3
374.40063	4574.4
377.26779	5944.5
387.97354	3986.8
524.69592	4393.9
635.98315	4180.0
659.06152	4328.2
809.51709	4531.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049B
PEPMASS=803.563807
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2846; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049B
SCANS=3434
ADDUCT=[M+H]+
EXACTMASS=802.5565070243
FORMULA=N/A
SPLASH=splash10-0006-0219000000-88cafb9ce8bc62c8e50d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.87241	1364.5
54.25452	1312.6
63.52656	1237.3
64.5425	1441.9
67.05479	1797.1
67.67609	1304.8
70.06561	3259.3
72.08163	1780.8
77.58221	1344.5
79.05515	1428.6
81.07069	7833.4
83.08594	1620.8
86.09718	5892.2
93.07042	2818.4
93.38278	1292.0
95.08551	10919.4
97.10173	1824.8
97.61653	1465.1
105.0711	6346.0
107.0491	1808.5
107.0866	6391.6
109.10225	9008.7
115.81674	1530.2
116.54569	1278.5
119.08697	6816.2
121.1027	9604.0
123.11788	2814.4
126.02301	1749.9
131.08745	2488.7
133.10245	7086.4
135.11858	7437.8
137.06105	1918.3
145.10313	7885.4
145.5294	1591.7
147.11903	11031.5
149.13492	2358.4
157.10257	2147.2
159.1167	21562.7
160.12206	1760.2
161.13254	14545.6
163.1494	2270.2
167.10837	2525.3
169.10242	2662.0
171.11882	8125.0
173.13478	8952.3
174.13835	1573.1
175.1122	1445.0
175.15028	3386.4
177.12953	1950.5
183.03055	2025.6
184.16116	1418.6
185.13548	6007.4
187.11363	2433.9
187.15034	2535.1
193.12537	8516.2
195.11884	1700.3
195.13951	1830.5
197.13417	1594.4
199.15186	7777.1
200.15369	1946.3
207.13998	3274.5
209.15623	1607.4
213.12794	11934.7
213.16364	14353.8
214.13625	1447.3
214.17	2897.1
219.1416	2190.2
223.14919	1437.3
227.14505	2194.7
227.18109	2432.7
231.1203	2615.1
231.13776	11047.3
233.1575	7166.2
241.16098	2004.9
241.19968	2298.4
245.15753	6318.5
247.1727	6580.5
251.18056	1486.9
255.21214	3026.1
259.17163	2882.4
269.19324	6118.6
270.19696	1930.3
277.21884	2330.2
279.23523	7660.1
281.19873	2919.9
281.23032	14194.1
282.2323	1819.0
285.19275	1578.4
299.20331	2404.5
301.0733	3352.8
305.22983	9156.0
306.23438	1649.8
315.19833	2363.0
323.23645	38279.5
324.24487	8726.6
337.2551	5481.1
341.20834	13073.4
341.24728	254940.0
342.25055	76181.5
343.26227	6598.9
353.25339	2362.9
355.26273	60897.7
356.26639	16513.4
359.19196	9896.5
359.21722	4281.2
359.25781	91224.9
360.19684	3409.1
360.26154	27806.7
361.2388	2766.0
373.27386	30667.2
374.28305	8487.9
377.27417	2038.7
447.35507	5720.5
448.35657	2609.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049C
PEPMASS=803.565751
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2866; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049C
SCANS=3435
ADDUCT=[M+H]+
EXACTMASS=802.558450521466
FORMULA=N/A
SPLASH=splash10-052f-1219000000-e9fcd804adec2f8423c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
58.54092	1251.6
61.40738	1182.6
70.06544	1996.0
72.0811	2660.3
79.05446	3021.2
81.07013	4324.0
83.08572	1906.8
86.09641	1875.9
90.19196	1368.1
91.89037	2509.1
91.89349	4550.0
93.06998	2576.3
94.07327	1576.4
95.04903	1807.3
95.08563	4704.1
100.94364	1480.8
105.07013	2144.2
107.08565	4884.4
109.1012	3583.5
111.97209	1275.4
119.08574	4844.3
121.10126	2035.1
123.62225	1411.2
133.10127	3266.2
134.10481	2320.3
135.08109	1464.5
135.11662	2711.7
145.10114	4869.7
147.11684	7026.2
151.11188	1734.2
153.09138	1846.2
159.1169	11838.3
161.13271	5549.6
171.11702	5816.7
173.13255	3737.9
175.14784	3884.2
183.39687	1519.2
185.13269	2429.2
187.14825	2410.1
191.7765	1727.4
193.12238	2757.8
197.13281	1592.5
199.14812	6239.0
206.11905	1808.6
213.12746	6222.2
213.164	5388.5
227.1431	1851.5
227.17903	2389.0
231.13824	4798.7
233.15448	3089.1
241.15942	2019.0
245.15367	3469.3
247.16937	2782.8
254.03616	1708.7
254.41501	1488.3
259.16934	3493.9
263.82703	1405.4
276.6134	1432.6
277.21713	1723.4
279.20996	2848.1
281.22665	6566.3
295.22711	1750.0
305.22614	4716.1
306.23047	1517.6
313.74966	1490.9
323.2377	15814.6
324.24045	4290.6
337.25266	2017.5
339.23224	4502.0
341.24774	124012.2
342.2511	31287.8
343.25482	2539.9
345.24265	2629.6
355.26401	15130.7
356.26657	3384.2
357.24268	16256.5
359.25812	46701.1
360.26157	9475.6
361.28555	4461.9
373.27316	4177.1
375.25403	2233.1
379.2952	5876.9
380.29922	2133.1
410.28949	5390.6
413.45627	1677.6
472.60831	1537.1
541.32513	1561.3
768.34534	1638.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049D
PEPMASS=803.566483
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2873; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049D
SCANS=3436
ADDUCT=[M+H]+
EXACTMASS=802.559182659425
FORMULA=N/A
SPLASH=splash10-0006-0119000000-b5c3d4357e9613a48d6d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.92053	4981.2
93.07069	4100.7
97.02629	3546.1
109.10196	4075.9
128.53699	4184.8
133.10078	5970.3
147.11714	6989.9
159.11694	16391.1
161.13257	14095.2
171.11731	10555.7
173.13264	5568.7
177.12811	5873.9
182.00679	4117.4
187.14975	6043.6
193.12146	5176.8
199.14862	7541.2
213.12758	13684.4
213.16393	15839.2
231.13788	13684.7
233.15434	9035.8
279.21133	8085.3
281.22751	16689.2
305.22638	10527.3
323.23718	38758.7
337.2522	8386.2
341.24759	327140.8
355.26385	42769.3
359.21521	6463.0
359.25815	104670.1
373.27347	23530.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049E
PEPMASS=803.56404
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2848; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049E
SCANS=3437
ADDUCT=[M+H]+
EXACTMASS=802.556739527236
FORMULA=N/A
SPLASH=splash10-0006-0119000000-7a736304752f5d27fe3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.0096	3524.1
81.07038	5313.2
93.46921	3714.6
105.06993	5024.2
107.08625	7522.4
119.08569	5117.8
133.10121	5775.5
145.10132	5722.2
147.11627	11490.0
149.13239	5484.2
159.11714	17430.5
161.13231	8368.1
171.11694	9448.4
173.1321	8549.8
185.13275	5244.5
187.14815	5723.8
193.12166	7347.5
199.14766	10456.3
203.79341	3919.5
213.1277	15164.9
213.1635	17467.0
227.17973	5009.7
231.13882	13682.1
233.15369	7836.8
235.16801	4948.7
245.15245	4631.2
247.16959	6533.1
279.21152	5244.9
281.22699	17360.1
305.2262	11727.5
323.23724	42605.9
337.25146	5799.1
341.24759	329101.6
355.26364	45567.1
359.21503	6421.4
359.25812	115682.2
373.27423	20493.6
451.97681	3980.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049F
PEPMASS=803.566422
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2872; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049F
SCANS=3438
ADDUCT=[M+H]+
EXACTMASS=802.5591224331221
FORMULA=N/A
SPLASH=splash10-0006-0119000000-a6ef00fcc71e3ad09be9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.08595	5208.9
107.08612	4805.0
117.0701	3982.8
128.3801	3608.6
145.10144	5440.0
147.11623	5675.9
157.1315	4411.3
159.11679	15795.6
161.13321	9002.8
171.11739	7727.8
175.14954	5858.8
199.14857	12247.0
200.92999	3756.3
212.73128	3565.3
213.12732	13829.1
213.16399	11216.1
227.17928	4602.7
231.138	6726.9
247.1698	3776.5
251.92113	3825.0
279.21024	10166.2
281.22626	20915.4
305.22559	11339.5
323.2373	34051.4
337.25479	6776.2
341.2475	287492.9
353.14804	4360.8
355.26529	28785.9
359.25793	84096.1
373.27368	16349.8
472.59583	4361.0
791.08838	4665.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049G
PEPMASS=803.565502
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2863; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049G
SCANS=3439
ADDUCT=[M+H]+
EXACTMASS=802.558202397585
FORMULA=N/A
SPLASH=splash10-0006-0119000000-5c29bdcfc27e44d662c3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.07072	5365.0
107.086	6947.1
111.50977	4407.8
118.99723	3480.3
119.08562	7603.5
121.10178	7232.6
133.10143	5272.2
135.11673	6439.6
138.30884	3389.1
145.10129	7198.2
147.11603	6344.1
159.1165	16992.6
161.13271	14643.5
171.11644	11835.6
173.13213	7540.7
185.13229	10476.6
193.12257	5495.4
199.14619	7007.6
213.12717	16795.2
213.1631	9987.9
227.1442	4305.8
227.17938	5996.3
231.13821	10721.7
233.15324	6918.5
241.7861	4078.1
245.15451	6708.1
247.16853	5348.4
255.44951	4029.8
275.34705	4190.1
279.21005	9243.9
281.2244	18922.8
303.08963	4779.8
305.22678	10760.3
317.38101	4311.6
323.23679	44301.4
337.25089	8489.4
341.24734	384096.6
355.26309	41990.8
359.25781	132666.0
373.27435	20600.3
472.42224	4376.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049H
PEPMASS=803.565552
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2864; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049H
SCANS=3440
ADDUCT=[M+H]+
EXACTMASS=802.558251757813
FORMULA=N/A
SPLASH=splash10-0006-0119000000-d791405ed5dc91c07eca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
91.27573	3163.2
91.92138	4561.3
99.23779	3671.5
107.08627	6272.3
119.08654	6372.9
133.10143	5445.4
145.10139	9580.2
147.11729	6795.8
159.11693	20038.1
161.13297	9967.6
171.11688	9414.6
173.13358	7002.9
179.10757	4091.2
185.13213	8059.0
199.14844	9551.4
213.12817	14147.8
213.16364	18840.8
231.13858	10662.6
247.17085	4727.8
259.16925	8102.4
279.2103	5940.4
281.22644	22486.9
290.64594	4287.5
305.22754	10606.3
323.23715	34239.6
337.25217	8695.6
341.24783	350344.8
355.26373	33167.6
359.25836	116083.9
373.2746	21125.3
379.66275	4442.8
404.53461	4193.7
501.91302	4016.6
545.49182	3969.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049I
PEPMASS=803.566883
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2877; sirius atomic difference: 24C, 36H, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049I
SCANS=3441
ADDUCT=[M+H]+
EXACTMASS=802.559582838787
FORMULA=N/A
SPLASH=splash10-0006-3219000000-c9a1e16f6dafe2804175
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.0463	1532.1
51.44798	1376.8
55.05473	1654.7
70.06544	20293.0
72.08118	15178.0
73.56321	1460.4
84.04462	9450.2
84.08096	11351.0
86.09663	27326.4
98.8777	1529.0
101.07114	2742.6
102.05527	2323.3
103.10007	1625.9
107.08613	1839.4
109.10158	2207.4
110.07143	8899.5
119.08562	2167.6
120.08096	12519.5
129.10236	10363.0
136.07607	3618.2
141.10117	1607.4
144.37917	1518.2
145.10147	2593.9
159.11667	3648.3
161.13283	7389.9
171.11641	1682.1
173.13138	1552.9
185.13286	2682.7
188.47923	1799.4
193.12321	1993.7
199.1479	3785.8
211.14833	2214.3
213.12717	7344.1
213.16367	7078.8
231.13759	3037.0
233.15375	2535.3
279.21219	2467.7
281.22678	6127.5
282.22879	2163.6
305.22482	2792.9
323.23758	14584.5
324.24097	3019.4
337.25317	1986.9
341.24829	127907.1
342.25122	46893.3
343.25357	3778.6
353.24878	2715.2
355.26376	8085.0
359.25793	33867.5
360.26285	9520.7
373.27463	2379.1
663.87073	2043.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049J
PEPMASS=803.564894
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2857; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049J
SCANS=3442
ADDUCT=[M+H]+
EXACTMASS=802.557594057067
FORMULA=N/A
SPLASH=splash10-0006-0119000000-606ad24edb1275c16abc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.97588	3420.0
78.54444	3720.8
107.08559	4508.0
109.68742	3891.5
117.07086	4222.8
121.10165	3974.5
122.71384	4237.1
133.10106	4883.4
135.11772	8418.2
145.10117	6803.2
147.11716	4622.9
150.49614	4064.9
159.11676	17806.0
161.13249	8615.7
171.1167	11732.3
173.13251	5685.5
185.13252	8083.8
189.16376	4074.0
193.12234	4638.0
199.14793	12819.4
213.12697	23248.1
213.16376	17504.5
217.04094	4077.0
224.82458	4176.1
231.13741	9427.1
233.15401	6728.8
245.15314	10005.4
247.1696	5459.6
248.37369	3854.6
279.20966	10124.9
281.2265	20180.4
305.22687	10290.3
323.23657	36947.7
341.24744	376543.7
355.26306	41740.6
358.72113	4314.2
359.2579	118674.9
373.27512	21892.1
395.24484	4442.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049K
PEPMASS=803.565098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2859; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049K
SCANS=3443
ADDUCT=[M+H]+
EXACTMASS=802.5577982545091
FORMULA=N/A
SPLASH=splash10-0006-0219000000-cdb6ecd6ba93fabbc0e1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05522	4760.2
79.99184	3921.7
81.07063	6915.8
83.53762	3612.8
93.07079	7853.1
95.08668	5625.1
96.89927	3501.0
105.07101	6741.7
107.08616	7465.5
112.70469	4248.4
119.08603	8221.7
121.10184	9046.1
133.10052	6063.3
135.11748	8018.6
145.10179	5316.9
147.11723	12915.6
149.13326	8018.7
151.11211	4562.7
159.11732	24154.5
161.13335	13591.2
171.11743	18263.8
173.13251	9087.2
175.14835	4561.7
185.13319	10997.1
187.14876	4610.1
189.16438	4469.5
193.12283	9280.7
195.11719	4983.6
197.13297	7708.8
199.149	12296.1
207.13878	5029.9
211.14807	5759.1
213.12718	24936.4
213.16327	25228.9
225.16531	4870.7
225.87657	4872.9
227.18086	8279.5
231.13701	6160.7
233.15486	9921.9
245.15285	9527.9
247.16901	8403.0
259.16983	6915.2
273.1861	5070.8
277.21594	6170.8
279.21152	14555.4
281.22699	27930.6
295.24371	4272.6
305.22678	16110.0
323.23703	56185.2
337.25323	10409.9
341.24783	500370.1
355.2634	60329.3
359.25854	159439.0
359.30148	8626.4
373.2742	43940.5
377.26715	6467.1
500.05139	4302.0
614.79828	4490.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049L
PEPMASS=803.565148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2859; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049L
SCANS=3444
ADDUCT=[M+H]+
EXACTMASS=802.557848375495
FORMULA=N/A
SPLASH=splash10-0006-0229000000-ab1e925767fdb525871e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.99736	4189.8
81.07043	9035.0
92.99073	4245.7
93.07043	9731.2
95.08603	11905.9
105.06999	13109.9
107.04954	16980.7
107.08574	15795.4
109.10131	9683.1
115.65841	4195.2
116.86401	3923.0
119.08565	15414.6
121.10117	8777.5
131.08543	13503.8
133.10138	10014.5
135.11737	5528.1
139.03903	9776.9
145.1011	13989.7
147.117	18502.1
149.13239	7362.0
153.01723	4191.6
157.10117	5853.5
159.11694	45352.9
161.1321	19368.7
163.1261	5270.1
165.01849	8127.8
167.10698	7381.4
169.10114	6725.7
171.11671	26743.9
173.13251	12730.5
175.14796	6462.5
179.03432	5728.4
179.10629	5514.0
183.0287	15636.0
185.13251	13314.5
187.14749	11300.0
193.12273	11614.4
195.11682	5530.8
195.13646	4827.2
197.13277	7794.8
199.14781	19643.9
201.16483	4416.3
207.13882	5297.8
209.1333	5583.2
213.12772	37089.4
213.16318	39348.3
215.14383	4864.0
215.17801	5137.1
219.13785	4707.5
227.17918	11431.9
231.13771	28820.4
233.15302	14465.7
241.15901	6003.5
241.19507	6812.1
245.1535	14586.5
247.16898	17227.9
249.16586	5450.8
259.16898	12404.4
279.21075	17636.6
281.2258	58698.8
289.07126	9404.6
295.24203	15764.3
299.19919	7122.3
301.07114	32464.9
305.22629	37791.2
313.21799	4681.6
323.23672	107926.8
337.25235	5903.3
341.24738	833410.7
355.26373	33613.3
359.25781	258044.0
373.27466	19357.8
377.26785	11986.8
395.11014	10982.1
395.24274	5398.9
704.28741	4982.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049M
PEPMASS=803.566947
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2877; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049M
SCANS=3445
ADDUCT=[M+H]+
EXACTMASS=802.559646550445
FORMULA=N/A
SPLASH=splash10-0006-0119000000-732118a88d6d5065f8dd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.0856	4718.7
100.51476	3600.6
107.0859	4041.6
121.10094	4941.9
145.10056	4601.3
147.11679	4278.9
159.11725	13747.6
161.13295	7620.5
166.19737	4054.7
171.1172	10460.6
185.13269	7810.2
199.14793	8955.3
213.1273	8479.3
213.164	13069.1
220.82637	3841.9
227.14119	4941.7
231.13826	8012.7
279.20877	8636.5
281.2276	11490.1
305.22675	7958.3
323.23798	31487.3
331.76535	5419.1
341.24771	217125.1
355.26224	22711.5
359.25784	68461.0
373.27481	13741.7
456.72546	4222.5
463.0575	4215.3
469.14761	4266.2
563.87201	4970.0
816.81128	4316.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049N
PEPMASS=803.565502
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2863; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049N
SCANS=3446
ADDUCT=[M+H]+
EXACTMASS=802.5582017106971
FORMULA=N/A
SPLASH=splash10-0006-0119000000-cd1da9ef9f5bd74efb3d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.28334	3886.3
81.07069	6764.4
95.08637	4175.5
107.08611	9817.9
119.08554	4866.2
119.61751	3821.8
122.61866	3760.5
131.08565	5004.7
133.10179	5961.5
143.08583	5095.1
145.10167	6903.2
147.11737	9991.5
159.11699	20076.3
161.13252	9049.0
171.11676	9782.3
173.13268	6092.6
185.13214	9218.4
193.12263	4674.0
199.14818	8689.9
213.12808	15233.8
213.16397	15788.4
231.13834	10317.0
233.15468	6912.6
245.15306	7176.0
247.16905	7306.9
279.21136	6544.8
281.22568	21428.8
305.22693	13086.9
323.23764	41277.6
337.25299	6812.0
341.24756	358172.7
355.26263	45959.8
359.25797	111251.7
359.3013	8163.7
365.20572	4562.6
373.27252	25738.5
529.80231	3950.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049O
PEPMASS=803.56582
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2866; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049O
SCANS=3447
ADDUCT=[M+H]+
EXACTMASS=802.558519621901
FORMULA=N/A
SPLASH=splash10-0006-0219000000-41cc715f61ecae754aeb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
86.63443	3573.7
93.07056	5501.1
105.07053	6517.4
107.08646	8892.6
119.08597	5137.5
121.10143	8097.1
133.10175	8972.7
135.11742	6565.7
145.10187	8773.3
147.11748	16567.8
159.11711	23268.5
161.13319	15499.0
169.10146	4496.5
171.11748	9256.6
173.13312	9065.6
175.14975	4783.2
179.10817	5862.6
185.13396	8624.1
187.14859	4837.9
189.16418	4681.7
193.12325	6331.8
195.1174	3927.1
195.13911	4766.9
199.14952	11206.4
201.16377	5067.9
207.13818	7692.9
213.1274	24066.3
213.16409	20816.8
229.15985	4558.6
231.13943	14745.9
233.15518	8441.7
241.19446	4963.7
245.15446	7589.9
247.17081	7148.1
254.20369	6007.3
259.17081	7460.6
274.5928	3885.6
279.20874	8817.9
281.22647	25639.3
293.68274	4315.9
295.24295	4498.9
305.22736	15408.1
309.46231	4382.1
323.23746	62643.9
337.25381	6056.9
341.24753	448239.9
355.26392	49020.7
359.25824	162737.5
359.30112	6990.7
373.27444	25989.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049P
PEPMASS=803.56594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2867) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049P
SCANS=3448
ADDUCT=[M+H]+
EXACTMASS=802.558640157462
FORMULA=N/A
SPLASH=splash10-0006-0119000000-c3fca7c405728df72df6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.16042	3468.4
81.07063	7873.2
95.08586	6166.9
107.08612	6028.6
123.11703	4242.4
127.32978	3982.5
131.08607	5089.0
133.10139	7583.9
141.44794	3923.5
145.10179	6480.4
146.29204	4076.9
147.11717	10285.7
159.11688	19788.2
161.13229	10081.6
171.11717	15077.5
173.13167	5358.9
185.13208	8849.4
193.12341	4360.7
199.14857	11860.1
207.13803	5069.8
213.12733	18060.8
213.16399	12528.0
219.8494	3768.3
231.13814	13642.7
233.15433	7634.1
241.15807	4887.9
241.1965	5579.7
245.1524	7466.7
247.16974	8216.5
259.98257	4606.8
279.21051	7990.9
281.22647	23073.6
305.2262	15182.9
323.23718	42758.9
337.25269	10825.0
341.24777	410394.6
355.26324	41950.4
359.25793	119943.1
373.27252	29959.9
377.27109	7802.3
390.92517	4068.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049Q
PEPMASS=803.566136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2869; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049Q
SCANS=3449
ADDUCT=[M+H]+
EXACTMASS=802.558836106483
FORMULA=N/A
SPLASH=splash10-0006-0219000000-127ec39aac496e3c6a12
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07036	7491.2
84.89355	3356.4
91.8841	3692.0
93.06942	3495.8
105.07053	4709.2
105.46165	3625.9
107.08568	8771.9
115.62684	4027.4
119.08614	7813.0
121.10066	4098.1
133.10172	9333.3
143.08496	3872.8
145.10164	5620.6
147.11742	6225.6
148.45457	3795.1
157.10175	8637.8
159.11674	23071.4
161.13254	9381.8
163.1481	5193.0
171.11671	15757.7
173.13234	6679.7
174.4908	4363.9
185.13234	10448.8
187.14755	5024.7
199.1479	11537.2
208.69797	4019.2
213.12779	17209.0
213.16356	18055.6
231.13818	11047.7
233.15279	7912.4
245.15363	8065.4
247.16982	6052.7
259.17017	4983.1
279.21036	12184.7
281.22534	27979.7
299.20175	4393.6
301.0704	4634.8
304.53268	3976.4
305.2265	12465.3
323.23709	52455.5
337.25415	6240.6
341.24762	389041.9
355.26389	48674.9
359.25787	135636.0
373.27463	29977.0
401.02902	4413.4
412.8631	4084.8
555.21576	4008.2
598.31189	5305.5
645.97711	4776.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049R
PEPMASS=803.566032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=44.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2868; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049R
SCANS=3450
ADDUCT=[M+H]+
EXACTMASS=802.55873188
FORMULA=N/A
SPLASH=splash10-052f-0119000010-a845d253b4835cae6b91
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
83.04588	14.0
85.06422	28.0
86.09462	47.0
87.8485	35.0
88.86182	31.0
95.08829	21.0
95.15522	34.0
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102.13926	15.0
104.0512	57.0
105.89227	18.0
106.18137	30.0
107.08554	27.0
109.08583	32.0
115.48772	16.0
117.07347	17.0
119.08592	83.0
121.10366	105.0
123.05685	26.0
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124.11729	26.0
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128.06456	33.0
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131.08374	69.0
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133.1037	75.0
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142.07695	17.0
142.09413	25.0
145.1031	45.0
146.10172	24.0
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149.13203	65.0
152.15034	20.0
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155.0892	25.0
157.10414	39.0
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160.11961	20.0
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161.1338	139.0
162.13969	67.0
163.11171	38.0
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165.08833	51.0
165.12991	22.0
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165.55299	34.0
165.65199	27.0
167.10858	49.0
171.08231	22.0
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174.09987	21.0
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187.10419	38.0
187.14821	107.0
188.1488	64.0
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194.12007	29.0
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199.11395	21.0
199.15283	102.0
200.15407	24.0
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807.51801	31.0
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807.80072	30.0
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810.47076	22.0
810.82416	27.0
813.02222	16.0
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862.42865	13.0
911.45764	13.0
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1565.66675	30.0
1670.85547	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049S
PEPMASS=803.56718
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.288; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049S
SCANS=3451
ADDUCT=[M+H]+
EXACTMASS=802.559880112284
FORMULA=N/A
SPLASH=splash10-0006-0219000000-4e53bf71ecc6ff63c9f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05476	4557.5
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187.14842	10564.5
195.13794	4482.3
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213.12723	26872.6
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223.14789	5813.0
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243.06516	8686.9
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271.06174	4954.1
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313.21402	4681.1
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361.23651	5820.5
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377.26968	9541.7
395.11362	18105.3
395.2511	4875.4
601.19037	4654.8
601.29108	4324.4
636.94116	4400.1
713.0686	4927.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049T
PEPMASS=803.567125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2879; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049T
SCANS=3452
ADDUCT=[M+H]+
EXACTMASS=802.55982461321
FORMULA=N/A
SPLASH=splash10-0006-0119000000-8f2047e3901baec06718
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.60628	3724.8
81.0709	4690.6
90.73409	4285.8
91.9243	9984.0
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135.1171	5599.1
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159.11722	21135.2
161.13274	9262.2
171.11723	16758.1
173.13303	4953.3
185.13258	7546.8
193.12328	4226.7
199.14772	6733.3
201.16299	5179.2
213.1279	14363.6
213.16383	15901.0
227.18033	6267.3
231.13847	16394.6
233.15424	7465.1
245.15347	4640.6
247.1693	8239.7
267.83691	4123.1
278.36081	3855.1
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281.22821	18667.0
305.22672	12904.4
323.23672	34653.8
341.24786	353542.0
355.26331	33246.1
359.2583	111101.1
373.27582	21906.9
377.27005	6453.3
459.07721	5494.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049U
PEPMASS=803.567356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2882; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049U
SCANS=3453
ADDUCT=[M+H]+
EXACTMASS=802.560056183949
FORMULA=N/A
SPLASH=splash10-052f-0129000000-3f39e3f9233cbcd28a7c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.0547	4365.7
81.07034	23513.6
81.07469	4808.1
87.51677	4723.5
87.64197	4130.3
91.05482	5603.3
91.89122	5180.9
93.07021	20127.5
93.50265	4082.9
95.08601	17820.4
95.8708	4840.7
99.04391	4919.6
105.07036	18768.6
107.0858	26491.5
109.10159	12878.6
119.08606	19761.4
121.1018	18570.5
123.08056	5406.0
123.11726	6874.3
131.08598	11808.7
133.10133	24772.1
135.08112	4566.9
135.11757	19882.2
143.08575	9045.4
145.10136	32748.6
147.11713	40826.2
149.13281	10950.9
157.10178	9210.9
159.11708	79270.7
161.13263	35180.2
167.10724	11662.8
169.10152	14876.3
171.11699	39786.4
173.13283	25157.7
175.14824	10634.4
179.10709	8060.5
181.12238	5679.4
183.11737	5894.9
185.13223	28557.0
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195.11761	9782.1
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207.13898	10743.2
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209.15144	4722.3
211.14833	20028.4
213.12845	63799.9
213.16391	90006.5
215.14403	7151.4
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221.15329	6247.5
223.14915	12854.4
225.16425	9374.1
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227.17978	26059.6
229.15936	8292.5
231.13857	51761.2
233.15392	26607.1
235.16982	6124.7
239.17926	7147.2
241.15912	12181.8
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243.17438	8078.5
245.15363	41361.7
247.17004	34326.8
251.17934	5335.7
253.19724	5262.2
254.20326	8644.4
257.15363	4380.0
259.16986	26893.4
261.1853	8223.0
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273.18555	14455.7
277.19571	4999.4
279.21091	35186.6
281.19482	5979.4
281.22659	72520.2
285.1864	6810.8
287.20041	5706.3
295.24146	5451.7
299.20267	10348.0
305.22803	49899.1
319.24274	34213.0
323.19949	7704.6
323.23764	149236.5
337.25363	42096.8
341.24823	1489214.2
355.26376	584192.2
359.25879	489569.0
373.27417	187548.5
377.26721	16827.2
659.53162	5012.5
669.06714	4459.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049V
PEPMASS=803.568477
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2893) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049V
SCANS=3454
ADDUCT=[M+H]+
EXACTMASS=802.56117726632
FORMULA=N/A
SPLASH=splash10-0006-0129000000-26a1083356e70a89768e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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91.92251	5738.1
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133.10104	5055.0
145.10088	4665.0
147.11772	3837.1
159.11743	6184.2
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213.12798	4834.1
213.16495	8699.8
231.13811	7023.4
245.1532	4301.1
247.4355	4477.8
259.16809	4251.5
279.9133	3956.3
281.22632	10863.7
282.02963	4111.4
305.22653	4694.5
323.23798	13589.4
332.99539	4561.3
341.2478	140626.1
355.26199	21045.0
359.258	36455.8
373.27097	7861.6
450.63004	4196.2
532.13818	3939.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049W
PEPMASS=803.568856
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 408.2897; sirius atomic difference: 24C, 40H, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049W
SCANS=3455
ADDUCT=[M+H]+
EXACTMASS=802.561555887783
FORMULA=N/A
SPLASH=splash10-0006-0219000000-1d1cb8f63ccb34b71dda
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.28946	3756.5
94.32246	4157.6
95.08627	5847.1
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107.0859	8136.1
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121.10131	6345.4
133.10135	6244.0
135.1169	5670.3
147.11705	6577.8
159.11673	16045.1
161.13239	11822.2
165.01875	5457.1
166.05392	3970.3
167.10594	3733.7
171.11702	8693.3
183.02867	4421.8
185.13269	8031.7
199.14793	10354.1
203.26381	4143.4
213.12775	14068.7
213.16452	12491.2
231.13939	7799.1
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233.15247	4488.4
241.1954	6990.0
245.15436	6007.5
247.1678	4726.2
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279.21097	7659.6
281.22656	11020.0
289.07236	5740.4
299.19989	4271.4
301.07022	13807.5
305.22675	9199.9
323.23651	36601.4
325.21967	5230.6
337.25223	7019.1
341.24765	298285.6
347.43417	4646.1
355.26392	35430.3
356.26733	4662.1
359.25763	91764.9
373.2738	14924.4
395.11346	6665.6
395.24539	6468.5
447.89645	4417.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000049X
PEPMASS=806.576469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 411.2973; sirius atomic difference: 18C, 41H, 3N, 7O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049X
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
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412.30527	157115.1
413.30743	21900.4
534.93311	7068.1
676.54108	7301.6
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END IONS

BEGIN IONS
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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INCHIAUX=N/A
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SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB0000000049Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049Y
SCANS=3457
ADDUCT=[M+H]+
EXACTMASS=805.570702231271
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MS2_EXPLAINED_INTENSITY=N/A
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377.2691	243362.1
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412.30618	353658.0
413.3096	79643.5
414.31299	10987.4
721.24542	8903.3
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END IONS

BEGIN IONS
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PEPMASS=806.578014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000049Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000049Z
SCANS=3458
ADDUCT=[M+H]+
EXACTMASS=805.570713686851
FORMULA=N/A
SPLASH=splash10-0006-1109000000-6848f15a091abff6ed55
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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180.10172	2185.2
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185.13248	2386.2
191.07021	2067.4
193.12215	1939.1
213.12781	3494.0
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231.13843	3875.0
233.1544	2099.3
245.15367	1838.0
258.30661	1568.5
260.9198	1402.0
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305.22717	4787.7
319.2244	1600.3
323.23715	14171.8
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342.25116	34791.7
343.25443	2940.6
355.43961	1477.9
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377.26865	9407.2
401.27795	1840.7
412.30609	12941.0
413.30896	4765.5
418.33975	1650.2
502.47552	1820.1
END IONS

BEGIN IONS
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PEPMASS=811.409712
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 416.1305) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004A0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004A0
SCANS=3459
ADDUCT=[M+H]+
EXACTMASS=810.4024119100001
FORMULA=N/A
SPLASH=splash10-059l-0359400000-8da80686f578c863a732
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1532.40686	164.0
1663.93848	136.0
1740.79248	252.0
1973.90527	108.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004A1
PEPMASS=814.629517
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 419.3503; sirius atomic difference: 30C, 45H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004A1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004A1
SCANS=3460
ADDUCT=[M+H]+
EXACTMASS=813.622216601563
FORMULA=N/A
SPLASH=splash10-0zfs-0952111110-14432d24bde278054ed9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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823.00897	42.0
825.38141	40.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004A2
PEPMASS=818.579014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 423.2998; sirius atomic difference: 15C, 37H, 9N, 5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004A2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004A2
SCANS=3461
ADDUCT=[M+H]+
EXACTMASS=817.571713829601
FORMULA=N/A
SPLASH=splash10-052f-1229000000-f7b3eee840dfbbf012e0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.71695	1190.5
51.79693	1116.4
54.32037	984.2
55.90607	1163.7
56.46015	1630.0
58.8451	1170.2
59.34013	1140.2
67.05476	2680.8
68.25165	1284.7
70.06552	3132.5
73.35185	1052.5
73.80436	1236.6
75.1293	1560.9
78.96139	1231.0
81.07017	3903.4
83.08564	1505.3
84.35735	1219.8
85.06487	1892.5
86.09644	2480.0
87.9975	1557.0
91.05438	2238.7
91.89015	3517.4
93.06988	1955.6
95.08566	4508.5
100.85596	1367.1
104.39589	1264.0
105.07014	2846.6
107.08562	2211.5
109.10114	3046.1
111.80004	1376.4
114.2085	1438.9
121.10133	2429.6
126.02177	1547.8
128.78003	1516.7
133.10117	1687.4
135.1171	3719.1
145.02834	1637.4
145.1013	2371.2
147.04431	2510.1
147.11707	4480.0
155.10669	1664.4
159.117	4332.8
161.13269	2929.4
171.11711	2476.2
177.05484	5203.6
178.72404	2092.3
183.11705	1602.3
191.1064	1775.4
192.50923	1814.4
193.12314	1573.2
199.1483	2049.9
199.21172	1433.2
211.1485	1632.6
213.1275	2979.5
213.16362	4345.3
214.16824	1502.9
227.17987	1546.2
231.13852	1850.5
233.15382	2876.8
243.13806	4043.8
245.1541	3945.9
247.16922	2485.7
255.28452	1577.2
271.1702	2713.4
273.11197	1692.7
275.12799	5564.3
279.23215	8562.3
280.9696	1541.7
281.22641	4980.6
293.1387	14571.4
294.14224	3459.1
299.20111	1821.4
299.6687	1517.6
305.22623	2348.3
307.24222	3343.4
311.14874	2024.4
323.23721	9423.0
324.24033	2587.7
335.23694	4861.2
341.24796	102987.0
342.25159	21934.1
353.24872	15322.5
354.25064	5029.2
359.18506	3638.1
359.25842	59831.1
360.26135	10815.8
371.25882	5911.7
372.26279	2581.9
377.19666	2871.0
377.26868	8093.7
389.2688	10916.1
390.2731	3353.9
407.27951	12831.1
408.28186	2924.2
412.18225	2242.7
412.30682	8061.2
480.40085	1820.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004A3
PEPMASS=820.589957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 425.3108; sirius atomic difference: 24C, 47H, 3N, -1O, 2S); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004A3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004A3
SCANS=3462
ADDUCT=[M+H]+
EXACTMASS=819.582656692685
FORMULA=N/A
SPLASH=splash10-0006-0009000000-88e3c6bde256e663e9c6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
58.18779	12108.7
62.82876	12292.8
76.95765	11733.3
81.07031	17347.0
92.58745	37725.1
95.0858	26498.3
99.21909	11160.7
105.07009	25317.3
107.08556	30714.7
109.10081	20034.6
116.62798	11963.9
119.08552	31171.8
121.10085	35525.3
123.11664	33343.4
131.08553	20079.7
133.10081	33115.5
135.11633	52444.5
143.08578	13698.3
145.10052	40043.9
147.11649	67119.1
149.13193	23296.2
153.09062	24351.7
159.11676	216090.8
160.11986	30462.2
161.13283	116082.2
162.13564	20294.0
165.12758	12348.5
167.10655	19162.7
171.11649	63671.5
173.13174	51743.8
174.13583	14282.4
175.14774	35017.6
177.12669	16486.4
179.10648	29928.6
181.12196	19294.6
185.13113	35321.2
187.14714	36448.1
193.12192	62427.3
195.13748	25097.9
196.14282	12568.7
197.13232	37543.5
199.14751	55222.2
200.15025	16242.8
203.05202	12019.8
207.13693	25901.3
211.14684	21842.4
213.12723	163947.3
213.16335	189914.3
214.13046	32969.2
214.16646	24721.6
215.14221	36187.0
215.17679	12839.1
221.15236	27667.9
227.14235	32855.7
227.17825	43168.4
229.1588	21893.3
231.13782	147860.6
232.14032	16832.4
233.15315	69105.4
241.15753	25872.0
241.1946	14964.7
245.15309	50648.9
247.16843	78204.4
259.1691	57242.8
279.20905	89517.4
281.19434	20597.0
281.22586	201673.3
282.229	50232.3
292.1308	16255.1
295.24173	24984.9
299.20139	32117.9
305.22583	157678.2
306.22971	27018.8
313.25192	15824.8
320.24429	18714.8
323.23642	568782.4
324.23962	105424.1
337.25113	49400.6
338.25644	44285.6
339.25833	28739.2
341.24698	6856669.5
342.2504	1444161.6
342.29541	11534.6
343.2543	55979.9
353.24738	17505.8
354.25146	23790.4
355.26257	396200.4
356.26566	208710.4
357.26929	116672.7
358.27258	20894.7
359.25751	3723361.5
360.26093	732609.1
361.26395	21993.5
371.2576	21859.2
372.26077	20337.6
373.2724	287718.1
374.27667	144243.4
375.27841	66180.0
377.26813	889063.3
378.27115	157210.9
391.28104	16760.9
395.27942	60282.6
404.68884	16854.8
412.30515	1095271.4
413.30896	236931.0
426.32187	23050.3
427.26294	23132.6
567.75287	16645.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004A4
PEPMASS=835.681679
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 440.4025; sirius atomic difference: 29C, 54H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004A4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004A4
SCANS=3463
ADDUCT=[M+H]+
EXACTMASS=834.6743786000001
FORMULA=N/A
SPLASH=splash10-000i-0369652150-5c8dc3a1a82ba298fa41
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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86.68764	20.0
89.06	64.0
93.07104	272.0
95.08257	224.0
96.58985	20.0
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107.08503	156.0
109.0629	176.0
109.24361	332.0
115.1115	224.0
120.65199	20.0
121.09789	200.0
123.08147	244.0
125.0923	220.0
129.06796	268.0
131.02248	144.0
131.44582	116.0
133.39955	20.0
137.129	228.0
138.13188	200.0
139.11499	440.0
141.09399	212.0
143.76793	20.0
147.11505	532.0
149.08911	220.0
151.0545	20.0
153.0918	316.0
153.12378	176.0
155.10754	204.0
157.08023	228.0
163.14835	208.0
164.11398	180.0
167.09955	196.0
167.13815	280.0
172.76723	20.0
173.08879	88.0
173.11494	188.0
173.13326	220.0
175.14676	224.0
177.0899	228.0
177.16135	260.0
179.07169	224.0
179.14352	140.0
179.55353	20.0
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183.09254	168.0
188.14389	20.0
195.13681	180.0
196.06548	184.0
196.14621	216.0
202.17252	176.0
203.17726	120.0
207.10382	188.0
209.11836	236.0
209.14729	228.0
209.18614	56.0
211.10553	240.0
211.16618	200.0
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212.10324	228.0
213.16136	240.0
215.11343	208.0
219.14433	216.0
219.17459	240.0
223.14619	172.0
224.14923	148.0
224.86415	20.0
225.08481	308.0
225.16237	112.0
225.18324	228.0
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233.1189	124.0
233.15533	148.0
233.2282	96.0
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244.3018	100.0
244.32356	72.0
244.47275	104.0
244.49451	36.0
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251.1228	460.0
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262.22531	112.0
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263.12427	212.0
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268.47217	36.0
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270.08377	188.0
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275.15848	120.0
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276.07932	180.0
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277.22012	220.0
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279.13004	200.0
279.22968	924.0
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280.23218	368.0
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1927.13196	20.0
END IONS

BEGIN IONS
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PEPMASS=873.677368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 478.3982; sirius atomic difference: 37C, 50H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004A5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004A5
SCANS=3464
ADDUCT=[M+H]+
EXACTMASS=872.670068164063
FORMULA=N/A
SPLASH=splash10-00kr-2930300000-cc1fe73df7c29bf86fd8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004A6
PEPMASS=905.474074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=43.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 510.1949) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004A6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004A6
SCANS=3465
ADDUCT=[M+H]+
EXACTMASS=904.46677411
FORMULA=N/A
SPLASH=splash10-0092-0893100000-807725783d861ec084db
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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97.02466	623.9
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97.02647	17072.0
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97.02828	40478.5
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115.07701	2018.1
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659.91803	1830.6
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1515.19763	21.0
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1554.50598	22.0
1598.77356	11.0
1648.03052	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004AB
PEPMASS=1016.843872
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 621.5647) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004AB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004AB
SCANS=3470
ADDUCT=[M+H]+
EXACTMASS=1015.836572070313
FORMULA=N/A
SPLASH=splash10-052b-1973121001-a6f2855ff61ae07abf2f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=1017.574578
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 622.2954) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004AC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004AC
SCANS=3471
ADDUCT=[M+H]+
EXACTMASS=1016.56727778
FORMULA=N/A
SPLASH=splash10-014j-9444842236-7438719d7b8ed23271fb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=1027.638656
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=45.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 632.3595) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004AG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004AG
SCANS=3475
ADDUCT=[M+H]+
EXACTMASS=1026.6313561
FORMULA=N/A
SPLASH=splash10-0f8j-0983311100-0053b827b3f31ea512e2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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864.56097	99.0
865.58856	155.0
881.58203	200.0
988.9314	95.0
1009.62256	264.0
1010.62982	199.0
1011.6319	94.0
1027.64185	191.0
1028.64893	127.0
1029.51917	110.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004AH
PEPMASS=1042.505709
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 647.2265) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004AH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004AH
SCANS=3476
ADDUCT=[M+H]+
EXACTMASS=1041.498408948182
FORMULA=N/A
SPLASH=splash10-014r-2940000000-519d76fb910b60aea17c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
73.02658	1437.7
73.02717	4447.8
73.02776	8404.5
73.02835	15709.6
73.02895	12334.3
73.02953	6100.8
73.03013	2570.7
75.04144	496.9
75.04206	3855.8
75.04267	13574.4
75.04329	24511.4
75.04391	33223.4
75.04453	26677.6
75.04514	15517.1
75.04575	5104.7
75.04637	867.0
77.03743	2218.7
77.03807	4162.6
77.03871	4760.2
77.03935	3677.5
77.03999	1852.6
79.05155	874.9
79.05222	5817.8
79.05289	17822.2
79.05355	30960.6
79.05421	38424.6
79.05489	27836.8
79.05555	15024.6
79.05621	3775.5
79.05688	295.6
81.03081	2163.8
81.03149	7149.2
81.03219	16743.8
81.03288	27185.0
81.03357	31142.6
81.03426	22027.4
81.03496	11829.8
81.03564	3076.2
81.03634	1860.2
81.06541	1099.0
81.0661	5124.1
81.0668	9356.9
81.06748	24951.4
81.06818	76392.6
81.06887	148878.0
81.06956	223485.8
81.07025	213771.8
81.07095	134368.8
81.07164	60459.5
81.07233	13594.7
81.07302	1799.9
83.04501	2330.2
83.04572	3401.5
83.04645	8322.6
83.04716	27176.0
83.04788	61807.3
83.0486	99404.2
83.04932	108980.7
83.05003	73533.9
83.05075	37134.5
83.05147	8747.3
83.05219	912.6
83.08294	2718.0
83.08366	9794.6
83.08437	18862.9
83.08509	27484.9
83.08581	24560.3
83.08653	14865.4
83.08725	5664.6
83.08797	1055.3
84.29236	2252.9
84.29309	4101.0
84.29382	5019.8
84.29456	4419.1
84.2953	2751.8
85.02296	2388.6
85.0237	11052.8
85.02444	20632.7
85.02518	34845.3
85.02593	91236.0
85.02667	272818.7
85.02742	503278.9
85.02816	719879.6
85.0289	636949.4
85.02965	387746.0
85.03039	156607.6
85.03114	33662.2
85.03188	6156.0
85.03397	9999.9
85.03471	2033.8
85.06223	1565.3
85.06298	4416.4
85.06372	7915.5
85.06447	9711.6
85.06521	8492.3
85.06596	5228.9
85.0667	2215.1
86.05804	1948.7
86.05881	3992.9
86.05956	5477.6
86.06032	5302.3
86.06107	3532.5
86.06184	1445.0
87.00451	1174.7
87.00528	3258.1
87.00604	9932.8
87.00681	17312.8
87.00758	22056.3
87.00835	16446.7
87.00912	8982.7
87.0099	3301.6
87.01067	1269.1
87.04146	1848.0
87.04223	4789.2
87.043	8285.1
87.04377	10184.1
87.04453	9073.2
87.0453	5763.4
87.04607	2524.3
91.05096	1754.3
91.05179	12268.9
91.05261	28341.9
91.05344	45561.5
91.05426	46400.3
91.05508	30092.8
91.05591	14519.8
91.05673	4492.8
91.05756	1865.5
93.06462	81.9
93.06548	3209.3
93.06632	9200.1
93.06718	29117.5
93.06803	88399.9
93.06888	158577.8
93.06973	219013.6
93.07058	183332.3
93.07143	109080.7
93.07228	39757.8
93.07314	7751.3
93.07399	1100.1
95.04513	1661.0
95.04601	5110.6
95.04688	18287.9
95.04776	37993.8
95.04864	58695.3
95.04952	57303.3
95.0504	35936.8
95.05128	16096.7
95.05215	3381.1
95.05303	599.3
95.07842	20.3
95.0793	7249.8
95.08018	3104.1
95.08115	4811.0
95.08202	12205.5
95.0829	39927.9
95.08378	106500.3
95.08466	178264.7
95.08554	219032.8
95.08642	162438.3
95.0873	91664.7
95.08818	27577.7
95.08906	5513.5
95.08994	790.7
97.0244	1260.4
97.02531	5239.9
97.02621	19015.0
97.02711	38369.0
97.02802	58094.3
97.02893	55279.7
97.02984	34351.4
97.03074	14760.0
97.03165	2417.1
97.06141	1436.9
97.06232	4304.6
97.06322	12146.7
97.06413	19258.3
97.06504	19777.3
97.06594	12209.2
97.06685	5003.5
97.09769	2055.3
97.09859	5254.9
97.0995	13236.7
97.10041	19720.4
97.10132	18993.6
97.10223	12101.8
97.10313	5327.3
97.10404	1951.3
98.18361	1653.2
98.18453	3370.4
98.18546	4349.1
98.18638	3875.3
98.18729	2320.0
99.04089	2838.3
99.04182	10260.3
99.04276	22056.8
99.04369	34492.1
99.04463	33656.5
99.04556	20887.9
99.0465	8862.1
99.04743	1614.8
101.05701	1233.0
101.05797	3226.2
101.05894	5201.1
101.0599	5861.7
101.06086	4728.2
101.06183	2649.1
103.03629	2669.4
103.03728	6172.8
103.03827	9069.9
103.03926	9205.2
103.04025	6565.0
103.04124	3189.8
103.04224	1090.8
105.01318	1364.3
105.01421	4813.2
105.01523	17845.5
105.01624	49192.1
105.01727	83144.0
105.01829	102908.8
105.01931	76454.6
105.02032	42947.4
105.02135	12597.4
105.02237	2341.4
105.06422	2140.5
105.06525	4355.9
105.06627	13957.9
105.06729	46922.6
105.06831	96593.0
105.06933	149450.8
105.07035	149757.3
105.07137	96374.2
105.0724	45995.6
105.07342	11331.7
105.07444	2226.8
107.07997	7623.3
107.08102	13563.3
107.08207	38238.0
107.08312	117816.5
107.08418	217621.4
107.08522	310273.1
107.08627	272035.1
107.08733	165082.1
107.08838	66161.2
107.08942	15055.7
107.09048	3404.5
107.09138	3959.6
107.09244	1991.1
108.32192	1924.7
108.323	3456.3
108.32407	4319.1
108.32513	3963.3
108.3262	2631.9
108.61865	1550.7
108.61972	3111.5
108.6208	4147.0
108.62187	4005.8
108.62295	2826.2
109.02346	1227.1
109.02454	5733.0
109.02562	21844.2
109.0267	45407.9
109.02778	70429.7
109.02885	70051.0
109.02994	44793.9
109.03101	21225.9
109.0321	5403.6
109.03317	968.2
109.06123	2359.3
109.0623	6907.2
109.06339	14044.7
109.06446	20758.8
109.06554	18696.7
109.06662	11491.6
109.0677	4676.2
109.06879	1543.4
109.0937	2831.6
109.09479	4786.5
109.09587	5493.1
109.09695	12727.1
109.09803	42834.8
109.09911	111100.9
109.10019	185035.7
109.10127	222337.1
109.10235	161169.2
109.10343	88639.0
109.10452	25659.7
109.10559	5233.5
109.10667	1406.4
111.03706	2312.3
111.03817	3001.4
111.03928	6101.0
111.04039	22256.2
111.0415	72140.3
111.04261	131380.4
111.04372	183853.1
111.04482	157554.2
111.04594	95316.6
111.04704	37681.6
111.04816	9142.5
111.04926	1657.9
111.075	1881.0
111.07611	3397.0
111.07722	9894.4
111.07833	27036.6
111.07944	45550.2
111.08055	57149.7
111.08166	43017.7
111.08277	24238.1
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111.11473	2796.9
111.11584	4423.9
111.11695	4852.3
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111.11917	1740.5
113.05561	1573.6
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113.05903	24862.9
113.06017	24072.0
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115.03615	2321.7
115.03732	5168.1
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115.04083	5507.7
115.042	2666.5
117.04992	1690.9
117.05112	4759.5
117.05232	12172.4
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117.05472	23793.3
117.05592	16643.0
117.05712	8391.1
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117.06673	2933.2
117.06793	5930.1
117.06913	7954.1
117.07034	7513.9
117.07153	4948.9
117.07274	2095.1
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119.07765	3028.2
119.07897	4910.4
119.0802	8513.3
119.08144	27514.0
119.08266	89397.7
119.0839	167863.9
119.08513	242948.1
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119.08759	134116.8
119.08883	56703.6
119.09006	13907.9
119.09129	2816.1
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121.06116	4200.5
121.06243	12598.6
121.06369	19636.9
121.06496	20720.0
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121.06748	6431.7
121.06875	2419.9
121.09281	1403.1
121.09407	4760.8
121.09534	7438.3
121.0966	22726.7
121.09786	77108.0
121.09913	161757.5
121.1004	252334.5
121.10165	258460.8
121.10292	168836.8
121.10419	83150.8
121.10545	22172.4
121.10671	4938.8
121.10797	3352.8
121.10924	2767.6
123.04028	1251.2
123.04158	3098.0
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123.04417	5437.8
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123.04675	2257.4
123.07653	1874.4
123.07782	4834.5
123.07912	8179.1
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123.08171	8301.6
123.083	4942.2
123.0843	1944.0
123.11034	14.1
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123.11422	40836.7
123.11552	69679.0
123.11681	88175.7
123.1181	67013.0
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123.12199	2209.2
125.05646	2642.8
125.05779	5432.3
125.05911	7539.8
125.06044	7350.5
125.06177	4948.2
125.0631	2016.4
125.09141	2391.5
125.09274	8433.6
125.09406	20270.8
125.09539	33402.5
125.09672	37085.6
125.09805	24626.7
125.09937	11933.7
125.10069	2060.1
125.10156	2.9
125.10289	4572.2
125.10421	4869.0
125.10554	3507.4
125.10686	1558.4
127.02892	3393.3
127.03028	3921.1
127.03164	4948.1
127.033	5894.4
127.03436	15596.4
127.03571	52889.2
127.03707	104786.8
127.03843	157236.3
127.03979	147798.2
127.04115	92198.6
127.0425	40333.6
127.04386	10082.9
127.04522	3093.0
127.04646	3145.1
127.04782	8593.5
127.04918	1737.3
129.04268	1225.3
129.04407	4324.6
129.04547	4890.1
129.04686	9310.5
129.04825	11827.8
129.04964	34022.8
129.05103	117429.3
129.05241	243597.7
129.0538	378685.7
129.05519	380648.8
129.05658	244883.8
129.05798	117752.2
129.05937	31240.7
129.06076	7444.9
129.06215	4897.8
129.06354	1473.1
130.10561	1864.2
130.10701	3251.7
130.10843	3966.3
130.10983	3454.1
130.11124	2017.3
131.07936	1136.3
131.08078	5810.5
131.0822	20555.7
131.08363	40136.0
131.08505	59828.3
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131.08791	33852.7
131.08932	14152.7
131.09074	3011.6
133.06232	2413.6
133.06377	4344.5
133.06523	5328.3
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133.0696	1444.0
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133.09447	5249.6
133.09592	16318.7
133.09738	54561.0
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133.10028	180879.0
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133.1032	124084.7
133.10466	61747.2
133.10611	16119.1
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147.0302	6708.0
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147.04034	3527.5
147.04204	4081.6
147.04373	3924.6
147.04543	3318.5
147.0471	2307.4
147.05727	3173.1
147.05896	8412.6
147.06064	30207.6
147.06233	66713.0
147.06403	105720.6
147.06572	111610.1
147.06741	73894.3
147.06909	37049.7
147.07079	9605.7
147.07248	1302.1
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147.07755	6828.5
147.07924	8378.1
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147.08263	7628.6
147.08432	4745.2
147.086	1979.8
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147.11476	196956.7
147.11646	269829.2
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147.11984	133510.9
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149.05591	2776.1
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149.06108	5747.9
149.06281	3241.2
149.06453	992.8
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149.09215	9378.8
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149.09732	23306.8
149.09904	13941.3
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149.12671	25784.9
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149.13362	209512.0
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149.13707	54694.8
149.13879	14202.5
149.14053	3161.1
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151.07262	7765.9
151.07437	15942.5
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151.0779	8770.4
151.07967	4180.8
151.08142	1700.1
151.10458	1695.8
151.10634	6381.8
151.10811	20037.1
151.10986	35682.3
151.11163	48351.9
151.11339	39338.2
151.11516	23117.0
151.11691	7701.6
151.11867	1274.2
153.04601	968.2
153.04779	3674.5
153.04959	16761.0
153.05139	40484.5
153.05318	66288.0
153.05498	73278.6
153.05678	49757.2
153.05856	25377.4
153.06036	7196.0
153.06216	1983.1
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157.04568	7697.8
157.04755	14702.7
157.04941	20386.4
157.05127	16187.1
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157.05501	2821.0
157.09235	997.2
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157.09982	70825.5
157.10168	78135.5
157.10355	53045.5
157.10542	27412.3
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159.06166	7103.9
159.06357	15207.0
159.06546	16890.5
159.06737	10955.7
159.06927	5087.3
159.07117	2348.8
159.07687	2844.2
159.07878	4167.7
159.08069	5005.6
159.08258	4601.9
159.08449	3079.7
159.1073	2550.4
159.10921	9740.9
159.11111	38916.1
159.11302	110347.2
159.11491	186885.5
159.11682	233416.7
159.11873	175443.2
159.12062	100544.5
159.12253	32223.2
159.12444	8470.6
159.12634	2580.9
161.08957	2427.7
161.09151	5951.8
161.09344	12227.3
161.09538	18112.9
161.09732	15369.6
161.09926	6818.9
161.1012	2801.6
161.12257	1858.3
161.12451	6630.0
161.12645	25179.8
161.1284	77464.3
161.13034	134026.5
161.13228	176221.7
161.13422	138845.5
161.13615	81598.5
161.13809	27588.2
161.14003	6856.8
161.14197	1967.5
163.0538	4820.7
163.05577	20285.5
163.05774	38621.6
163.05972	54521.3
163.06169	45389.4
163.06367	27017.7
163.06564	10189.3
163.06761	3008.9
163.0696	2291.8
163.07156	4731.4
163.07355	7024.9
163.07552	5951.3
163.07748	4208.9
163.07947	2311.7
163.10513	2018.7
163.10712	5552.8
163.10909	13849.7
163.11107	19654.6
163.11304	17287.5
163.11502	10403.9
163.11699	3911.1
163.11897	1363.4
163.1328	1832.8
163.13477	4873.8
163.13675	3521.2
163.13872	3287.2
163.14082	6387.2
163.14279	20913.8
163.14478	47174.1
163.14674	75604.2
163.14873	82211.7
163.1507	54986.6
163.15268	27578.8
163.15465	6558.7
163.15663	94.6
165.08641	3045.1
165.08842	5138.4
165.09044	5998.2
165.09245	4917.3
165.09447	2669.7
165.12062	2013.6
165.12262	5338.9
165.12463	13126.7
165.12665	19362.8
165.12866	17961.2
165.13068	11112.4
165.13269	4178.3
165.1347	1420.1
167.1019	1699.3
167.10394	3328.2
167.10599	4305.8
167.10805	3864.3
167.11009	2297.8
169.08153	1509.9
169.0836	3497.2
169.08569	5379.9
169.08777	5811.0
169.08986	4376.7
169.09195	411.4
169.09402	1024.2
169.09612	6793.5
169.09821	13978.1
169.10028	20894.7
169.10237	18925.8
169.10446	11681.7
169.10654	3673.4
169.10863	1062.6
171.05659	2149.4
171.05872	4311.2
171.06084	14404.8
171.06296	25946.5
171.06508	35287.6
171.0672	28947.0
171.06932	17143.4
171.07144	5841.6
171.07356	901.4
171.10728	2362.5
171.10941	7776.5
171.11153	26816.2
171.11365	55150.1
171.11577	85177.7
171.11789	84620.9
171.12001	53882.3
171.12215	25246.4
171.12427	5715.8
171.12639	166.2
173.07658	2264.1
173.07875	3985.0
173.0809	5294.7
173.08307	5107.5
173.08522	3381.7
173.08739	1729.4
173.08954	2174.0
173.09171	5072.0
173.09386	8526.9
173.09602	10045.3
173.09818	8644.1
173.10034	5382.4
173.10249	2254.6
173.12187	2098.0
173.12404	7817.4
173.12621	31057.3
173.12836	82054.5
173.13052	137064.7
173.13268	164206.5
173.13484	119099.8
173.13699	65908.9
173.13916	20495.6
173.14133	5102.3
173.14348	969.8
175.10431	1286.9
175.10651	3644.2
175.1087	9998.8
175.1109	16196.0
175.1131	17090.4
175.1153	11209.9
175.11749	4706.9
175.11969	1856.3
175.13728	2116.0
175.13948	7115.0
175.14168	28869.8
175.14388	78669.6
175.14607	132159.2
175.14827	160647.2
175.15047	117672.7
175.15266	65952.2
175.15486	20041.4
175.15706	4512.0
175.15926	1352.7
177.04721	1176.5
177.04944	3594.0
177.05167	6502.4
177.05391	7994.9
177.05614	6910.1
177.05838	4053.5
177.06061	1488.3
177.11871	1507.7
177.12094	4094.0
177.12318	12327.2
177.12541	21353.3
177.12766	26588.3
177.12988	19439.4
177.13211	10422.7
177.13435	2166.3
177.15472	875.8
177.15695	5184.7
177.15919	17290.8
177.16144	30445.4
177.16367	40198.1
177.16591	31477.0
177.16814	18110.3
177.17038	5302.4
177.17261	441.2
179.13623	1630.4
179.1385	4414.8
179.14078	7679.6
179.14305	9257.8
179.14532	8002.1
179.1476	4868.0
179.14987	1918.5
181.04282	2304.8
181.04512	5007.6
181.04742	7165.2
181.04974	7214.0
181.05205	5064.4
181.05435	2348.1
181.09595	1643.0
181.09825	4151.4
181.10057	6199.6
181.10287	6260.1
181.10519	4386.1
181.1075	2005.4
181.97495	2922.7
181.97726	4281.3
181.9796	4447.8
181.98193	3468.1
181.98425	2022.4
183.05754	1782.2
183.05989	4971.8
183.06224	8749.0
183.06459	15162.1
183.06694	10944.1
183.06929	5608.7
183.07164	2362.2
183.10922	2138.1
183.11157	5799.6
183.11392	13511.3
183.11627	16835.1
183.11862	12211.9
183.12097	5271.1
183.12332	1846.2
185.12254	1099.4
185.12492	6875.4
185.12732	24743.3
185.1297	44287.7
185.1321	59292.2
185.13449	46875.9
185.13687	27239.0
185.13927	8938.9
185.14165	1995.6
187.10654	2489.7
187.10896	5613.2
187.11139	7599.7
187.11382	6919.7
187.11624	4280.9
187.11867	1719.0
187.13582	610.6
187.13824	3556.8
187.14069	13398.2
187.14311	41283.3
187.14554	72788.4
187.14796	98076.5
187.15039	80084.5
187.15282	47462.9
187.15524	17027.2
187.15767	3462.7
189.03119	1971.9
189.03365	5130.8
189.03612	11330.4
189.03857	17422.0
189.04105	15625.2
189.0435	9173.8
189.04597	3388.9
189.04843	1272.8
189.11993	2341.0
189.12239	5887.7
189.12486	12875.0
189.12733	17614.4
189.12979	12810.1
189.13226	6618.1
189.13474	2839.7
189.14212	1617.3
189.14459	3422.6
189.14706	6287.8
189.14952	4909.8
189.15199	3057.6
189.15416	4544.1
189.15662	16744.1
189.15909	42442.6
189.16156	69909.5
189.16402	79871.5
189.16649	55304.3
189.16896	28893.5
189.17142	8296.7
189.17389	2173.3
191.09834	1421.2
191.10085	3958.6
191.10336	7116.8
191.10587	8937.4
191.10837	8106.3
191.11087	5256.6
191.11337	2298.3
191.13593	3047.4
191.13843	6280.1
191.14093	9173.0
191.14345	9846.4
191.14595	7758.0
191.14845	4331.5
191.15096	1617.2
191.17351	1819.4
191.17603	3966.2
191.17853	5398.1
191.18103	5024.7
191.18355	3140.6
193.07751	2140.3
193.08006	5126.6
193.08261	10075.5
193.08516	15252.9
193.08769	12704.8
193.09024	5622.0
193.09279	2077.5
193.11568	2188.9
193.11823	4429.7
193.12077	6472.4
193.12332	6993.2
193.12587	5621.6
193.1284	3259.8
193.15132	1852.5
193.15385	8957.5
193.1564	16074.6
193.15895	20212.8
193.1615	14921.5
193.16405	8204.6
193.1666	2205.4
195.10818	1602.5
195.11078	4391.0
195.11336	10518.0
195.11594	17019.9
195.11853	16931.3
195.12111	10327.2
195.12369	4218.2
195.12628	1588.2
197.12338	2003.0
197.12601	10002.2
197.12863	19690.2
197.13126	28509.4
197.13388	25142.0
197.13651	15344.3
197.13913	6229.1
197.14175	1312.6
199.13615	1428.5
199.13881	8086.6
199.14148	30985.7
199.14415	62836.1
199.1468	95740.0
199.14948	92256.2
199.15215	58428.1
199.1548	27125.0
199.15747	7294.6
199.16014	1777.8
201.0667	1910.8
201.0694	8597.8
201.0721	19773.8
201.0748	31492.5
201.07751	31453.2
201.08022	19751.2
201.08292	8495.4
201.08562	1480.1
201.12004	1169.5
201.12274	3517.3
201.12544	6035.7
201.12816	6549.0
201.13086	5104.7
201.13356	3178.2
201.14975	1165.1
201.15245	4669.7
201.15515	20610.4
201.15787	67848.2
201.16057	120641.2
201.16327	163403.2
201.16599	133426.2
201.16869	79235.7
201.17139	28908.6
201.17409	7275.6
201.1768	1835.9
203.13647	1777.8
203.13922	4601.3
203.14197	6618.0
203.1447	6338.6
203.14745	4216.1
203.15019	1940.1
203.16942	1883.1
203.17216	6841.8
203.17491	15118.1
203.17766	23695.8
203.1804	24129.7
203.18315	15693.5
203.1859	7416.4
203.18864	2078.1
205.11646	1590.2
205.11925	3577.4
205.12202	4593.6
205.12482	3826.8
205.12759	1990.4
205.14989	1879.5
205.15268	5105.2
205.15546	11587.6
205.15825	17987.3
205.16104	16551.8
205.16382	9819.6
205.16661	3303.2
207.05772	2224.1
207.06055	4704.6
207.06337	6498.3
207.06619	6275.2
207.06902	4196.3
207.07184	1705.8
207.1114	1716.1
207.11423	3845.7
207.11705	4905.2
207.11989	4120.0
207.12271	2232.0
209.12413	2194.2
209.127	6416.0
209.12987	15297.0
209.13274	17202.5
209.1356	11124.0
209.13847	4902.3
209.14133	2087.6
211.13734	1890.7
211.14026	7423.6
211.14317	18565.6
211.14607	30831.7
211.14899	34578.9
211.1519	23218.8
211.1548	11545.1
211.15771	2574.1
213.02696	1274.1
213.02991	4047.8
213.03287	13743.2
213.03581	25868.3
213.03876	36836.8
213.0417	31880.6
213.04466	18731.4
213.04761	6311.9
213.05055	658.9
213.0645	458.8
213.06744	4408.5
213.0704	13443.8
213.07335	22931.9
213.07629	25405.8
213.07925	17053.2
213.0822	8330.4
213.08514	1742.4
213.12054	1311.9
213.12349	3582.2
213.12645	5922.7
213.12939	7103.0
213.13234	6280.4
213.1353	3805.0
213.13824	1327.1
213.14726	1048.1
213.15021	3635.0
213.15317	13030.5
213.15611	45172.8
213.15906	96605.0
213.16202	152085.6
213.16496	157830.0
213.16792	103516.6
213.17087	51021.9
213.17383	13269.5
213.17677	2357.8
215.13496	2411.1
215.13797	4529.8
215.14096	6127.4
215.14395	6238.4
215.14694	4795.0
215.14993	2678.1
215.16789	986.9
215.17088	3361.1
215.17387	10210.9
215.17686	17176.9
215.17986	20804.2
215.18285	15526.5
215.18585	8824.5
215.18884	2978.8
217.15073	2225.8
217.15376	5796.1
217.1568	9035.6
217.15984	9585.9
217.16287	7042.8
217.16589	3432.7
217.16893	1160.9
219.16425	2416.2
219.16733	10121.5
219.17041	19602.2
219.17348	28442.9
219.17656	24853.0
219.17964	14818.2
219.18271	5525.6
219.18579	520.7
221.12468	1157.7
221.12781	3603.9
221.13092	5604.3
221.13403	5694.0
221.13716	3822.5
221.14027	1502.6
221.89055	2141.2
221.89369	3799.6
221.89682	4420.3
221.89996	3577.2
221.90309	1920.8
223.14005	1666.6
223.14322	4855.3
223.14638	7822.8
223.14954	8319.9
223.15269	5991.4
223.15585	2788.3
225.12224	2490.6
225.12543	4678.7
225.12863	5280.5
225.13184	3758.3
225.13504	1476.1
225.15077	238.9
225.15398	4266.7
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225.16039	24989.5
225.16359	30686.5
225.16678	22139.5
225.16998	11851.2
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227.13419	1070.3
227.13744	3591.2
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227.14392	8988.8
227.14717	7797.5
227.15042	4497.0
227.15366	1642.4
227.16661	2185.0
227.16986	12398.0
227.17311	34222.7
227.17635	57937.4
227.1796	71458.8
227.18285	53143.1
227.1861	30186.6
227.18935	9371.9
227.19258	1784.8
229.15027	3063.4
229.15355	6400.2
229.15685	9264.7
229.16013	9527.4
229.16342	6861.8
229.16672	3311.2
229.18306	4063.4
229.18634	18601.0
229.18964	39702.4
229.19293	62579.0
229.19621	62368.5
229.19951	39687.7
229.2028	18497.7
229.20609	4836.5
229.20938	1386.2
231.03624	1349.5
231.03957	9573.9
231.04289	29801.1
231.04622	51425.9
231.04955	63721.6
231.05289	46522.3
231.05621	25676.8
231.05954	7945.6
231.06287	1925.7
231.07663	1256.1
231.07996	3738.9
231.08328	6403.4
231.08662	7174.9
231.08995	5557.6
231.09328	2934.7
231.16325	2411.7
231.16658	7940.8
231.16992	15010.0
231.17325	21419.5
231.17657	17940.4
231.17992	10197.2
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237.06152	505.2
237.06499	4397.3
237.06845	14246.5
237.07191	24610.5
237.07538	30431.2
237.07884	22332.9
237.08229	12444.3
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237.08922	1643.6
239.06876	3034.2
239.07227	3924.1
239.07576	4393.6
239.07927	13506.4
239.08278	48167.1
239.08629	96345.1
239.08978	145031.4
239.09329	137074.2
239.0968	86009.8
239.10031	38526.2
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239.10732	2790.4
239.17043	2499.0
239.17393	5081.4
239.17744	6914.9
239.18095	6606.4
239.18445	4352.9
239.18796	1758.5
241.18571	3898.2
241.18927	13252.1
241.19283	23186.4
241.19638	26733.4
241.19992	18310.6
241.20348	9608.8
241.20703	2900.8
249.04672	1637.7
249.05045	9481.4
249.05417	19892.9
249.05789	29900.3
249.06163	26960.2
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249.06908	6527.7
249.0728	2207.9
253.14908	2123.4
253.15289	3978.6
253.15671	4863.3
253.16054	4065.8
253.16435	2283.9
253.18727	1908.5
253.19109	4073.2
253.19492	5285.8
253.19873	4587.2
253.20255	2608.9
255.06943	734.5
255.07329	3641.6
255.07716	14858.3
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255.08488	43861.3
255.08875	39941.5
255.09261	24166.0
255.09647	9803.3
255.10034	1484.4
255.16612	2942.0
255.16998	5739.2
255.17386	7349.0
255.17772	6763.9
255.18158	4797.1
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255.20091	5138.1
255.20477	13488.9
255.20865	22529.0
255.21251	23211.3
255.21637	14908.3
255.22025	7004.1
255.22411	1921.3
257.08554	1557.4
257.08945	8845.8
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257.1012	68752.9
257.1051	53000.5
257.10901	30875.5
257.11292	10167.0
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259.22974	1439.9
259.2337	3808.2
259.23767	6551.8
259.24161	7949.6
259.24557	6997.4
259.24954	4361.9
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265.18781	2292.0
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265.19598	5688.8
265.20007	4995.2
265.20419	2881.4
267.19308	93.6
267.19724	4513.3
267.20139	17026.1
267.20551	31277.0
267.20966	43345.6
267.21381	36118.4
267.21793	21462.4
267.22208	7888.3
267.22623	1528.4
269.19644	4873.7
269.20065	10047.8
269.20483	11702.8
269.20901	30983.1
269.2132	115239.3
269.21741	357339.8
269.22159	621209.9
269.22577	822978.2
269.22995	654877.9
269.23416	386475.9
269.23834	135711.5
269.24252	36660.9
269.2467	11508.6
269.25092	8589.6
269.2551	127.8
271.22543	1625.0
271.22968	11305.4
271.23389	26854.7
271.23813	43905.4
271.24237	46685.8
271.24661	31013.5
271.25085	15730.6
271.25507	4886.3
271.25931	1512.8
273.05273	2308.8
273.05701	3677.8
273.06131	4282.8
273.06558	4318.8
273.06985	4008.2
273.07413	3300.1
273.082	2604.6
273.08627	11769.4
273.09055	23293.4
273.09482	34717.8
273.09909	31260.7
273.10339	18985.6
273.10767	7911.2
273.11194	1993.3
275.09177	423.0
275.0961	5058.1
275.10043	23284.1
275.10474	54744.2
275.10907	88793.0
275.1134	97180.1
275.11774	65989.4
275.12207	33857.1
275.12637	9799.8
275.13071	2529.7
275.15262	2293.0
275.15695	4817.5
275.16125	6485.5
275.16559	6246.7
275.16992	4412.7
275.17426	2108.7
279.19559	1859.3
279.20001	4120.4
279.20444	7159.9
279.20886	8739.4
279.21329	7715.3
279.21771	4937.9
279.22214	2205.4
281.21027	1419.6
281.21475	6099.1
281.21924	14390.9
281.22369	23320.6
281.22818	24010.6
281.23264	15118.9
281.23712	6757.4
281.24158	2371.5
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287.22537	103614.8
287.23001	207598.7
287.23462	315939.8
287.23923	305920.8
287.24384	194409.5
287.24847	91052.5
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287.25769	6436.7
287.26233	4087.0
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288.23889	5247.2
288.24353	4818.1
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293.10703	31277.8
293.11179	105366.5
293.11655	201518.0
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293.16879	5709.4
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431.24698	1390.5
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431.26398	11389.5
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431.28946	14531.9
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499.24521	2514.6
499.25577	4471.8
499.26636	5172.5
499.27695	4112.9
499.28751	2103.3
517.2334	1917.4
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517.25568	12700.2
517.26685	21728.0
517.27802	26418.6
517.28918	18862.2
517.30029	9793.9
517.31146	2011.2
525.29034	2373.5
525.30182	5433.1
525.31323	7881.6
525.32465	7858.9
525.33606	5360.9
525.34747	2288.7
535.24731	2462.7
535.25903	6008.8
535.27081	14168.7
535.28253	22965.0
535.29425	24252.1
535.30603	15970.5
535.31775	7612.0
535.32953	2492.5
541.15497	2539.4
541.16693	4456.1
541.17883	5136.9
541.1908	4125.4
541.2027	2228.7
543.29803	1573.4
543.31	4282.1
543.32202	7048.1
543.33405	8096.6
543.34607	6795.1
543.35803	4153.5
543.37006	1720.2
561.30078	2716.2
561.31342	7701.2
561.32605	13765.2
561.33862	17381.9
561.35126	12572.4
561.36389	6508.1
561.37646	2141.5
576.83575	2679.7
576.84888	3729.2
576.86206	4211.6
576.87518	3992.5
576.88831	3101.2
577.30896	2479.2
577.32214	4964.2
577.33527	6362.5
577.34845	5687.4
577.36157	3476.3
595.31818	2901.7
595.33191	6129.1
595.3457	8168.5
595.3595	7401.3
595.37323	4495.4
595.38702	1746.5
673.28076	1711.3
673.29736	6662.9
673.3139	14221.9
673.33051	22369.9
673.34705	22763.6
673.36365	13949.0
673.38019	5784.0
681.30316	2143.7
681.32001	4216.7
681.33685	5601.3
681.35376	5184.6
681.37061	3152.6
741.32672	974.3
741.34589	4379.0
741.36499	12281.0
741.38416	21805.8
741.40326	29574.4
741.42242	24346.8
741.44159	14337.3
741.46069	4458.6
741.47986	540.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004AI
PEPMASS=1043.630801
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=46.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 648.3516) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004AI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004AI
SCANS=3477
ADDUCT=[M+H]+
EXACTMASS=1042.62350052
FORMULA=N/A
SPLASH=splash10-07dt-1982110000-49b55be6ba6fec22c170
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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167.08502	4474.0
168.10136	249090.8
169.06439	3139.4
169.10059	98010.4
170.10757	16999.3
171.08026	19768.5
171.11624	242553.3
172.07487	2714.4
172.12039	15608.4
173.09578	49877.9
173.13196	386157.8
173.30617	2669.9
174.13577	24685.4
175.07471	11931.6
175.11267	40942.7
175.14757	568332.9
176.07034	11622.2
176.15076	42834.0
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177.16302	33052.9
178.01285	5397.7
178.04898	12119.9
178.0864	3780.7
179.08498	6093.9
180.06537	3103.2
180.0925	3339.7
181.10062	33254.4
182.10648	3741.9
183.07999	13416.7
183.11624	117156.7
184.07596	4956.2
184.12379	8507.3
185.06003	2924.2
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185.13194	214913.0
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186.1362	14286.4
187.07512	5950.3
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187.14755	347472.4
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188.15208	21846.1
189.09038	12536.7
189.12679	121159.1
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191.10648	4072.1
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192.0278	3122.8
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196.1228	16028.9
197.09488	18791.1
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199.11119	39902.3
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229.12222	9890.6
229.15924	65959.5
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230.08044	36827.1
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232.09509	3566.2
233.09152	2922.3
233.13168	13056.0
235.11227	5702.5
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236.09114	31497.2
236.11296	3210.8
236.15297	12648.9
237.12776	25913.5
237.16261	62204.2
238.16962	11468.0
239.10564	5146.1
239.14285	53345.3
239.17847	98891.3
240.06473	3403.7
240.10095	3695.5
240.1458	3793.8
240.1841	15153.4
241.08614	3774.7
241.12192	10952.8
241.15817	68564.9
241.19403	91132.0
242.08073	14467.4
242.11795	2660.4
242.16226	5098.5
242.19942	6019.7
243.13785	4399.3
243.17381	3553.4
243.21021	13989.6
244.06082	4397.4
244.09595	6458.1
246.11008	5488.4
247.11386	2603.7
247.14764	13215.1
249.12729	10204.3
249.16302	69919.8
250.16861	16049.7
251.10629	3654.8
251.14227	26705.9
251.17873	56719.5
252.10045	3613.9
252.14658	3042.0
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253.1582	103205.0
253.19421	66009.4
254.08073	6101.4
254.11661	11606.2
254.15761	14005.2
254.19835	13547.0
255.13789	17035.1
255.17374	184765.3
255.20978	51324.7
256.05917	5928.7
256.09622	17953.2
256.13431	3818.1
256.17636	19151.8
256.21365	4496.8
257.15408	21824.5
257.22556	137776.9
258.07529	5673.4
258.22873	13323.4
259.11203	4539.7
259.17035	5733.4
261.12683	3188.1
261.16351	15187.9
263.14301	11732.7
263.17874	47244.5
264.10074	4578.2
264.18494	5308.8
265.15961	28677.3
265.19351	39407.3
266.0799	3043.0
266.11731	4177.4
266.15692	3627.6
266.2012	18526.4
267.14053	5409.6
267.17407	55300.3
267.21011	44144.8
268.0972	3073.6
268.13376	4468.3
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269.15305	12102.4
269.19016	20152.7
269.22577	68796.4
270.07498	4168.1
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273.12503	4028.7
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275.14246	9592.7
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292.13287	9463.2
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293.22586	40859.8
294.11258	15461.9
294.1463	6231.9
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295.16925	13013.4
295.20538	29952.3
295.2403	198690.2
296.09229	5601.8
296.1279	5660.8
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297.18634	9813.6
297.22415	7689.9
297.25632	190943.1
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298.25943	23154.8
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309.25681	10554.4
310.1091	3892.4
310.14294	15695.3
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311.23709	3626.0
312.15842	17789.8
312.19427	4274.5
313.15805	3064.9
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315.20868	3415.6
317.18881	9702.2
317.22598	16397.3
318.14874	9959.2
319.24048	57610.7
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320.20337	3977.9
320.24533	10484.6
321.21994	32603.4
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322.10645	4754.0
322.14236	5518.8
322.17947	4898.4
322.25891	5559.9
323.23569	478049.4
324.12079	4657.4
324.1586	12769.2
324.2005	5009.1
324.2388	72306.1
325.25131	121482.0
326.25629	5509.2
329.18991	3834.0
329.22525	5255.8
330.185	4373.5
331.20377	10532.5
331.24109	6242.4
332.1265	5294.5
332.16257	5150.1
332.20673	3915.5
333.22043	10056.5
334.14288	5436.6
334.17938	11097.5
335.2356	16859.9
336.12259	5790.2
336.15994	6477.9
336.19553	6538.1
337.25195	14142.0
338.14093	19541.5
338.1749	18599.6
338.21033	3755.0
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339.17429	4929.7
339.26694	11361.8
340.18756	9335.7
341.18872	6355.9
343.20413	4616.7
343.24237	11282.2
344.16519	4849.9
345.22012	15797.8
345.25751	4703.7
346.14209	6281.7
346.18118	8400.7
346.22006	4244.9
347.19849	5955.9
347.23523	154086.9
348.12149	5121.1
348.15921	6122.8
348.19623	9253.4
348.24033	28984.6
349.25153	133768.4
350.13687	4941.9
350.17499	5902.5
350.21274	5542.5
350.25464	14124.6
352.18936	5273.7
353.18921	3493.2
354.09671	4096.0
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355.2056	4055.1
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360.15668	4678.0
360.1955	9705.0
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400.18448	4314.0
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400.26889	3735.4
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404.26273	7832.9
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428.25894	11011.5
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458.22504	4780.8
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463.30029	5024.7
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474.26135	56171.9
475.26593	4455.3
477.27524	11219.6
484.24878	3723.9
486.26321	12293.3
488.28387	4569.2
490.29324	17340.6
491.29153	3789.1
492.28821	35054.4
493.2854	6212.7
494.30615	15515.3
495.29544	12056.9
496.31717	13170.8
498.33295	10212.0
506.30209	4056.0
508.32214	12025.9
509.30737	6265.8
510.2981	41650.5
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512.31506	16573.0
514.33044	69955.0
515.3324	13618.4
516.34668	52218.6
517.35364	4535.3
522.30481	3749.5
524.31506	6374.7
526.32886	3914.2
528.31274	4363.6
532.34521	25122.2
534.2959	14868.1
534.36731	3315.5
535.29803	5303.2
536.31549	25511.5
537.31293	11387.1
550.32544	4917.9
552.30884	35312.6
553.31628	5559.2
554.32507	45059.5
555.32922	3907.6
562.28632	21961.8
566.31879	3576.1
574.2912	3984.5
577.31	3483.3
578.31628	6265.9
580.31384	16311.3
588.31012	6077.3
590.31915	6319.0
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595.34497	4365.6
596.33649	15995.7
606.32129	14368.3
614.32977	6105.7
616.3905	3579.6
620.33514	4966.5
624.32874	6380.3
626.35321	10030.7
632.336	16479.6
633.33124	5126.2
634.37274	16149.4
636.39612	3961.2
640.37231	4236.1
642.37354	3720.2
644.37567	30036.8
654.35895	5248.0
656.37335	6149.4
662.39044	14744.6
668.38049	4507.6
672.37262	5676.0
674.39417	6257.5
677.39478	4428.7
683.38824	4221.8
684.36395	6334.7
686.39142	4718.4
696.40472	3297.0
699.37994	3681.6
700.39948	4190.2
701.39374	14669.1
702.37292	3730.1
703.4046	4545.9
705.36218	3448.1
707.48364	3736.2
714.44128	3222.1
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720.40552	4386.1
722.41772	25946.0
723.41559	5426.7
726.41742	3306.2
729.38428	14663.3
734.46552	5839.9
735.45728	4967.0
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738.40894	6228.7
740.42657	36247.2
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745.38501	4238.3
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750.44788	26654.2
751.45709	14022.8
752.49835	51811.3
753.48669	12348.1
755.40466	12684.2
756.38611	10386.8
761.42163	4424.8
762.44983	26992.4
763.44043	4906.8
764.45245	3414.1
766.44751	20348.0
767.46094	3751.0
768.45825	32922.8
769.46173	3571.4
770.50037	75038.5
771.50793	18188.0
773.41101	18365.1
774.43231	3468.2
780.46082	26026.4
781.4505	11069.3
784.46649	5335.8
788.46088	3550.0
790.48285	5194.9
801.46417	4423.9
806.47198	14935.4
808.49292	16008.1
812.53491	4095.8
813.52325	14551.6
814.52997	5237.5
827.45929	3730.3
830.55164	21828.7
831.53522	15519.5
832.55804	12554.6
833.5636	4649.5
839.45032	5329.8
840.53552	6067.4
841.51672	18015.7
842.51538	11955.6
848.55316	12011.1
858.54089	211727.2
859.54132	91538.5
860.53644	3569.1
873.50952	4184.8
876.55206	249956.5
877.55402	88370.8
889.51935	21713.1
890.50897	14453.9
891.51343	3511.3
899.54053	4931.5
901.53656	4029.3
902.54846	12073.9
907.52142	36721.9
908.53058	10573.0
909.53339	17926.2
910.53613	6026.8
915.53418	18480.0
916.51996	5067.5
917.54358	13216.8
918.5376	11083.4
919.57245	17926.2
920.57159	11739.6
929.54736	10986.0
933.54126	25391.0
934.54761	14493.3
935.54706	21761.3
937.57489	19464.8
938.56335	12991.7
939.56238	4567.8
940.55383	4540.4
944.55548	4378.4
947.55237	4484.6
955.55542	4494.0
957.57025	22138.0
958.56897	11240.3
962.59808	5055.4
973.57513	4650.0
975.58661	49405.1
976.58453	20137.9
980.61737	11008.4
990.59821	15398.4
991.6004	5946.0
1007.62274	37933.0
1008.61658	46270.9
1009.61005	13268.8
1025.63708	210494.8
1026.63489	116022.9
1027.62952	15086.6
1043.64709	443882.2
1044.65027	197650.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004AL
PEPMASS=1136.730878
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 741.4517) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004AL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004AL
SCANS=3481
ADDUCT=[M+H]+
EXACTMASS=1135.723578009939
FORMULA=N/A
SPLASH=splash10-01w0-0953200010-3e8c072638720154e89a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.03938	194232.2
100.11205	6747.0
101.02335	25440.1
101.04282	4039.8
103.05419	6089.0
105.06998	108326.2
107.04922	40917.6
107.08561	196848.2
108.08895	8211.1
109.06487	34760.8
109.09749	7152.7
109.10128	148137.1
110.09641	19638.2
110.10464	9848.9
111.08054	96972.4
111.11675	9131.4
112.08353	3468.9
112.1122	27751.3
113.09626	5343.3
113.15173	3761.8
114.12774	8658.0
115.05427	9754.6
116.07068	5398.4
117.06986	33837.2
118.04993	147966.1
119.08566	138412.0
119.0892	2987.4
119.08999	5083.5
121.06483	26406.3
121.10126	332117.3
122.10439	16582.5
123.08052	33568.2
123.11691	107628.8
124.07577	22099.1
124.11227	3848.1
124.12012	4519.5
125.05981	6970.9
125.09618	26292.2
126.05508	6421.6
127.07536	6116.1
128.06207	5132.4
128.10736	3797.2
128.14342	6106.5
129.06995	28755.8
130.05	12112.2
131.08566	105411.1
133.06491	12166.4
133.10126	194896.8
134.10455	9361.1
135.08049	35542.6
135.11688	282771.5
136.11194	6612.8
136.1203	8456.5
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655.50732	16371.8
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673.52032	28939.9
680.57886	8181.2
689.53271	4687.2
691.53107	54986.7
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699.58826	5684.7
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708.4967	17214.9
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716.5965	8894.6
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727.56122	8994.8
734.60767	4417.3
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744.51971	69472.9
744.57397	5812.9
745.51978	20782.4
760.58777	31733.3
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762.52905	60044.8
763.53711	12578.3
778.59839	30678.2
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780.60052	9914.7
781.53894	6442.7
781.6015	5928.3
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796.6106	30773.6
797.61285	5927.8
798.61304	20890.3
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806.57275	37482.9
807.57471	11909.8
814.61652	18333.7
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816.62164	16345.5
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825.58765	28156.5
832.63092	6876.9
834.62512	12364.5
842.59424	180147.3
843.59521	53959.9
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850.64062	8510.9
852.59741	4752.5
860.60406	265887.2
861.60748	91989.1
868.65289	5815.9
878.61469	280181.7
879.61798	99248.6
896.62537	263424.7
897.62878	89256.7
907.1167	4184.2
914.63562	129918.8
915.64062	49362.3
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950.65686	54538.7
951.65948	16365.6
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969.58179	4917.9
969.67944	11473.6
1001.93451	3849.9
1136.77039	6680.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004AM
PEPMASS=1150.709125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 755.4299) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004AM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004AM
SCANS=3482
ADDUCT=[M+H]+
EXACTMASS=1149.701824524494
FORMULA=N/A
SPLASH=splash10-0079-0953200010-f1872398509bcf2c9ced
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.03941	70904.4
100.11197	3400.8
101.02345	9092.4
105.07005	44363.6
107.04921	15590.2
107.0857	87574.5
109.06503	15446.2
109.10135	60881.9
110.09653	8134.1
111.08061	38301.2
111.89748	2903.9
112.11222	8390.3
114.05499	4394.1
114.12775	3436.7
117.07018	14423.0
117.18866	2662.9
118.05	58712.7
118.48866	2413.0
119.0857	63396.6
120.08913	3000.7
120.17079	2610.9
121.06494	10425.2
121.10135	141065.4
122.10461	9823.4
123.08064	13984.8
123.11698	32083.5
124.07581	7791.6
125.09625	16369.1
125.82928	2762.7
126.05511	2932.2
127.11182	3810.0
128.06194	3663.2
129.07001	6367.0
129.52423	2658.3
131.08566	38721.6
133.06503	6805.9
133.10132	88206.5
134.10529	3369.9
135.08078	14873.8
135.11699	122037.2
136.12042	5434.5
137.05988	2925.9
137.09637	15529.0
137.13257	19145.3
138.12802	23528.3
139.07558	3234.6
139.11186	26870.7
140.07076	40139.3
142.08638	8287.3
142.77538	3298.2
143.08591	16454.5
144.06573	6452.3
145.10143	65327.5
146.10466	5160.3
147.08063	9923.5
147.11697	95412.6
148.12033	4193.9
149.09641	19500.9
149.13268	72440.4
151.11186	30182.0
151.14835	8375.4
152.14362	7575.4
153.09128	6280.8
153.12749	12301.8
154.08653	9698.2
155.08568	5566.9
155.10696	4795.7
156.13863	7411.0
156.60001	3376.6
157.10144	28094.9
158.08151	18303.2
159.08034	4165.7
159.11072	5819.5
159.11708	79934.3
160.12027	5474.0
161.09613	15141.0
161.13274	90751.5
162.13582	6985.5
163.11192	12373.3
163.14832	64599.3
164.15158	4257.5
165.09126	4610.9
165.1275	16092.8
165.16408	3787.4
167.1069	8827.3
167.14316	3929.7
167.41519	3177.0
168.06563	39760.9
168.1021	7870.9
169.10147	15104.1
169.12257	3229.5
170.08144	192696.8
171.08484	9227.1
171.11697	46091.0
172.09689	4378.5
173.09589	3467.8
173.13277	79918.8
174.13573	5200.4
175.11192	15059.8
175.14833	64826.6
177.12752	23050.3
177.164	29389.7
179.10672	5983.0
179.1434	6137.2
180.10202	16886.1
180.17456	3659.5
181.10139	9239.4
181.1225	7227.4
181.15877	4122.7
182.11778	42141.1
183.11681	22677.9
184.09685	4359.5
185.12509	4201.3
185.13278	60969.7
186.07646	9755.2
186.11243	4443.8
186.13651	4206.4
187.11243	6070.1
187.14836	59218.3
188.09198	204408.2
188.15187	3518.0
189.09526	9196.2
189.12758	18910.0
189.164	40470.0
191.14339	15465.3
191.17964	8290.2
193.12245	3298.1
193.15894	6714.1
194.11755	13645.7
195.11714	16445.6
195.13821	12562.0
196.13338	35552.4
197.13263	24124.2
198.11267	98289.4
199.11183	3019.6
199.11536	2735.9
199.14816	54199.8
200.1281	36507.4
200.15219	3543.6
201.12737	6155.7
201.16394	42994.0
202.16745	5346.1
203.10693	3788.2
203.14359	22057.6
203.17975	55348.7
204.18346	6253.9
205.12265	3889.0
205.15904	12356.9
207.11703	3563.7
207.13841	8572.2
207.17484	3208.5
208.13353	3532.9
209.13281	13000.0
209.1541	5365.9
210.11261	19280.6
210.14923	4739.0
211.14847	21975.6
212.11853	6249.5
212.12842	93825.0
213.1281	6591.9
213.16422	30945.3
214.14417	21928.2
214.16789	2658.0
215.14368	11383.1
215.17981	25916.4
216.12347	12375.7
217.15933	16344.9
217.1954	14918.4
219.17456	10370.2
220.13319	5822.9
221.13303	8303.5
221.15404	15100.0
221.18996	5423.6
222.14885	10611.5
223.14824	20375.5
223.16974	7955.2
225.12766	3238.9
225.14919	5106.0
225.16415	27221.5
226.14406	9353.2
227.14293	6870.8
227.17987	37781.9
228.12372	30126.2
228.15958	4876.0
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229.15895	11620.2
229.19551	114351.3
230.13959	4173.2
230.19905	9332.9
231.13809	4621.8
231.17467	8853.0
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232.13359	4245.1
233.15463	3558.2
233.19008	3648.3
234.14937	14542.4
235.14865	10626.4
235.16985	5503.1
236.12871	6066.6
236.16521	5915.5
237.16393	20017.7
238.14417	140139.9
239.1461	6092.0
239.16498	9917.2
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240.15987	31895.4
241.1599	8978.4
241.19521	23419.6
243.17484	8397.8
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245.19041	8472.7
245.22708	14581.6
246.14894	6527.5
246.22194	18566.0
247.14862	4507.5
247.1693	9997.4
247.20604	20686.8
248.16444	5056.9
249.16409	8679.8
249.18582	6288.3
250.14375	5967.3
251.17955	14879.3
252.15991	77953.4
253.16078	4479.9
253.19522	17986.7
254.13916	10210.2
254.1754	21707.8
255.17476	3039.8
255.21103	37635.9
256.15472	180790.6
257.15851	13191.0
257.19	7691.0
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259.20584	5467.5
260.16476	15136.7
261.22159	6655.0
262.18051	10040.7
262.25369	8112.3
263.18005	6513.6
263.20093	16785.1
264.15994	4980.2
264.21948	4322.2
264.23276	21397.6
265.19577	8066.2
265.21658	6862.4
266.17514	9000.7
267.1745	3391.3
267.21124	9724.8
269.19037	9121.0
269.22736	9063.7
270.17056	11926.2
271.20612	11370.8
271.24265	11848.0
272.16385	3650.9
273.22134	19367.3
274.17999	6120.1
275.17999	4314.0
275.2009	6906.8
277.19504	6314.5
277.21686	6234.5
278.17557	8161.5
278.24911	3631.6
279.2114	10583.9
280.19052	24892.5
281.19003	4840.4
281.22598	14749.2
282.20636	4261.2
283.20569	12252.4
285.22092	14014.3
287.20114	11947.0
287.23792	4459.8
288.26901	3144.0
289.21652	10775.2
290.24799	11650.7
291.21237	6350.8
291.23224	15040.4
293.21133	5722.8
293.22647	3690.9
294.20761	3518.7
295.20615	4520.8
296.18582	5307.6
297.22186	7476.3
297.25815	6969.0
298.20184	3504.7
299.19958	5619.3
299.23737	12150.9
300.19562	3765.0
301.21603	13817.7
302.21204	9583.4
303.21191	4597.2
303.2327	10386.7
304.19205	3809.8
305.21146	8735.0
305.22684	7045.5
306.20541	5025.9
306.47296	2896.4
307.22675	6840.1
307.24261	11127.8
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309.25876	4306.9
311.23755	9925.0
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315.23178	9444.2
315.26852	2985.6
316.2341	3022.0
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318.20691	4359.7
318.2421	3389.6
319.22708	12271.0
320.22214	16793.0
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321.24228	6329.6
323.23755	7423.2
325.25339	18364.1
326.21188	4764.2
328.22757	36929.8
329.2308	6959.9
329.24857	7197.9
329.5903	3336.5
330.27753	3701.6
331.22729	5261.7
331.26343	5270.1
332.22168	3819.3
332.26605	2982.1
333.25867	5957.9
334.23819	4753.1
335.23969	3752.3
337.23639	5737.3
337.25473	5591.6
339.26816	4674.9
341.28448	4509.7
342.27957	14651.0
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343.26428	23056.9
344.22336	4460.9
344.2605	4261.3
346.23828	81744.7
347.24054	9823.8
349.25427	6547.5
349.27383	5320.0
350.28497	3310.2
351.26837	13116.4
354.24286	18914.2
355.26376	10622.8
357.24368	7612.6
357.27954	12304.6
359.25888	10909.3
360.25473	5744.8
360.29105	5660.4
361.06146	3291.6
361.25369	4795.6
361.27417	10068.9
362.23291	8196.5
362.26929	31376.9
363.2702	7430.7
364.24887	142211.9
365.25107	27065.9
365.28595	4179.0
367.26404	11569.7
368.26031	5891.6
368.29486	8783.2
369.27936	10819.1
370.23889	7358.4
370.27606	6945.5
372.25333	40313.1
373.25458	5298.5
373.27502	8703.4
375.29037	10593.6
377.28329	4605.6
378.2648	4998.3
380.26019	5026.7
380.27954	18836.1
381.2796	10913.6
382.25934	167215.9
383.26181	21021.3
383.29547	11166.0
385.27383	10616.2
386.27066	6050.1
386.30591	10992.7
387.26904	3471.6
387.29001	15788.1
388.24899	5815.3
388.28589	20349.0
390.26456	65068.1
391.26672	6114.3
393.27875	5768.8
394.311	4423.5
395.29492	4670.7
398.26971	19439.6
399.29016	11737.5
401.26904	4907.4
401.30551	9135.5
403.28458	8488.9
404.28149	4716.0
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406.28009	2746.4
406.29733	22196.8
407.33255	4096.0
408.27521	83641.1
409.27798	14248.0
409.3074	3930.6
411.29059	7880.0
412.28528	8149.6
412.32498	5561.0
413.30478	6766.2
414.30209	9694.5
416.2803	46676.2
417.28244	4792.5
419.29187	3900.4
419.31647	8396.4
424.28366	21899.6
425.28769	5332.1
426.28555	43214.6
427.28873	5985.6
427.32166	7048.5
427.35611	4066.5
429.3009	4829.4
430.29501	14210.6
432.31158	10511.5
434.29056	48819.1
435.2948	3946.7
435.32489	5292.6
437.30399	6025.2
439.32196	5843.3
440.31674	9252.9
442.2951	51093.5
443.29929	6191.1
448.30798	15391.9
450.30075	10775.0
453.33707	11417.6
455.31522	12833.4
456.31348	3246.7
457.33203	5473.9
458.2894	5057.8
460.30673	81487.5
461.31088	14096.6
461.33948	4968.2
463.31885	4903.7
464.31686	5441.8
466.29449	4891.0
468.31116	47271.1
469.31555	9894.2
471.34882	15777.0
472.35001	3398.3
473.32623	37686.8
474.32608	9707.4
476.31378	4587.3
478.31726	57533.3
479.31973	13304.4
479.35291	13663.3
480.35754	4434.6
481.33032	4450.3
482.3284	9554.2
484.30576	7939.6
486.32208	80063.0
487.32471	14094.2
489.35754	9524.6
491.336	3210.6
494.32785	13838.6
497.36304	16850.1
498.36612	6014.8
499.34235	8296.8
500.33856	7633.8
502.31619	15820.6
504.33258	91282.6
505.33578	16060.9
506.36032	4441.3
512.33777	23388.6
515.37323	16370.8
518.34973	8366.0
520.32867	5266.6
522.34229	46089.7
523.34595	7930.6
530.34717	21681.2
536.35797	3878.3
540.36786	6281.8
542.38562	3670.6
548.35834	15474.6
557.43652	6340.1
558.3819	6246.8
575.44635	10587.2
576.39862	4298.3
576.45233	6751.7
622.28705	3604.1
627.47626	4067.5
629.53137	3997.5
637.49847	5391.7
644.5058	6701.4
650.35535	3658.1
655.51227	6501.6
662.51886	4941.1
668.49689	3399.4
673.51947	11052.9
689.53119	3450.9
691.53204	21685.8
692.53296	6537.7
698.58923	5311.4
707.5415	4880.9
708.49841	5576.5
709.54346	15389.8
710.54791	5234.6
716.59473	4534.6
724.06049	3944.1
724.56561	7514.0
725.55389	6315.0
726.50946	20526.0
727.50366	4434.9
742.57788	4544.1
743.57117	7968.4
744.51923	33919.4
745.51788	5441.2
760.58911	13583.2
762.53015	23564.2
763.53094	6560.2
778.59894	16273.9
779.59406	8006.8
780.53864	9471.0
780.60022	5160.9
796.60693	11147.2
798.60651	14531.8
806.57361	16776.9
807.57794	6898.0
814.61829	5251.6
816.61493	8691.6
824.58295	44995.3
825.58777	17732.8
842.59406	73774.8
843.59686	28497.2
860.60443	111017.8
861.60791	35014.2
878.6156	113212.2
879.61823	32762.4
896.625	102862.0
897.62939	32674.3
909.62946	3556.9
914.6358	55820.3
915.64136	17554.0
932.64661	29055.7
933.64575	8451.7
945.64728	4708.2
950.65497	16341.6
951.65979	3542.2
1136.31799	3616.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004AN
PEPMASS=1150.746632
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 755.4674) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004AN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004AN
SCANS=3483
ADDUCT=[M+H]+
EXACTMASS=1149.739332272589
FORMULA=N/A
SPLASH=splash10-022i-0964310011-2862a3d7750f25de9598
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.0362	26296.7
100.03937	401888.9
101.02347	40703.2
101.12105	12646.1
102.94991	14257.1
104.03421	19607.1
105.06676	22372.9
105.07	265733.3
107.04938	68533.7
107.08563	429183.1
109.06496	90150.3
109.1013	323738.1
110.09645	29217.5
110.10426	16578.6
110.90881	13283.9
111.08053	170894.0
111.11667	27670.4
112.11198	43477.4
114.12795	31595.0
117.07003	77465.5
118.04993	347693.7
119.08566	316742.5
121.06519	65509.1
121.10129	818038.2
123.08051	92385.5
123.11694	225763.3
124.0758	52822.2
125.09621	51413.1
126.05515	18185.9
128.26991	13572.6
129.06985	47278.5
130.05005	15823.7
131.0856	227249.8
133.1013	468613.1
134.10463	29425.0
135.08054	86135.6
135.11693	643861.1
136.12013	29381.8
137.09616	98861.0
137.13263	116929.6
138.09164	15533.0
138.12784	149106.0
139.07549	15370.1
139.1118	149346.7
140.07072	258373.3
140.14365	20548.4
141.09106	21326.3
142.08652	61364.6
143.08572	92058.7
144.06569	29009.1
145.10138	356223.2
147.0806	37316.8
147.11693	483462.4
148.12029	19879.0
149.09641	121163.3
149.13268	328244.2
150.13586	21088.0
151.07532	26619.2
151.11192	155153.2
151.14813	27135.0
152.07091	20762.6
152.1436	67079.7
153.09111	30325.5
153.12747	50754.8
154.08638	61135.5
155.08546	72050.9
156.06557	75528.5
156.13846	48113.8
157.10155	148037.5
158.08154	109513.1
159.11707	454685.8
160.1203	39223.7
161.09619	57194.3
161.13272	509241.8
163.112	59344.4
163.14828	405776.2
164.15176	34937.9
165.09129	19071.5
165.12755	60843.2
165.1638	22125.0
167.08578	21629.4
167.1068	39686.1
167.14346	33988.0
168.06572	184247.5
168.10222	35420.1
169.10124	64769.5
169.12244	25105.9
170.08134	1235503.8
171.08464	27528.4
171.11694	241359.4
172.09683	32408.4
173.09627	35106.7
173.13264	380547.6
173.14001	20157.8
174.13602	19568.8
175.11183	90012.5
175.14833	250475.9
176.15164	15486.3
177.09073	14461.2
177.12791	103117.5
177.16386	131551.8
179.14301	46507.6
180.1019	80433.4
180.17493	20818.3
181.10124	50320.8
181.12247	25720.4
181.15912	32488.1
182.11775	207194.3
182.32062	16458.8
183.11678	130711.1
184.09682	46096.7
185.09656	24259.6
185.13271	310982.8
186.0764	51490.0
186.11264	45838.8
187.11232	32035.4
187.14828	319008.4
188.09192	1184288.1
188.1517	17125.4
189.09499	24383.4
189.12747	98242.7
189.1638	198847.6
191.10699	33263.0
191.14333	90374.8
191.1794	95085.3
193.10078	15258.4
193.1223	19531.0
193.15894	23260.1
194.11783	66490.2
195.11655	78345.0
195.13802	45340.7
196.1333	165601.5
197.13243	155872.6
198.11259	626938.8
199.11247	53051.3
199.14827	296770.8
200.12831	230009.5
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201.15538	24786.3
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203.14337	81707.9
203.17967	303714.8
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207.13797	18497.6
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280.19104	127085.2
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285.22144	28091.6
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287.20099	76924.6
288.26956	21967.6
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301.21661	31746.5
302.21164	39016.5
303.23245	116746.8
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305.21106	35734.6
305.22714	31851.2
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307.24255	86282.1
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309.22238	22986.4
311.2374	33860.7
313.21619	45773.6
313.25223	30195.9
314.21201	16673.1
314.28543	19571.6
315.21533	19269.0
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316.22632	17218.4
316.26312	36852.0
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319.24326	22270.3
320.22287	111917.1
321.22418	25599.5
321.24216	27659.1
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323.22214	34735.3
323.23868	29517.7
323.27402	26892.9
324.2692	21331.8
325.25327	110797.8
326.21268	30455.9
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330.27927	20914.8
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340.30145	24009.1
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342.24332	19728.7
342.27896	100270.5
343.26355	60533.4
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345.25778	26456.4
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346.2381	503862.1
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349.25394	25561.3
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351.27054	81032.7
353.28473	34821.8
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355.26343	53010.6
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357.24261	43489.2
357.27811	70959.5
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360.25433	48694.3
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361.25433	21734.4
362.23383	35467.9
362.26938	197022.6
363.26801	65605.1
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367.26389	21212.2
368.24268	27532.9
368.29495	89121.6
369.27921	67020.4
370.27533	25511.7
371.29565	91956.4
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373.27487	52386.5
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375.28952	72312.6
377.28418	25607.4
379.26501	29927.5
379.29816	19535.3
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380.25998	29944.4
380.28012	179501.8
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383.26166	98875.7
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386.26923	31849.4
386.30545	109531.7
387.28946	29873.9
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388.28537	102409.3
389.30554	76804.4
390.26437	352324.9
391.26743	35989.1
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396.29108	20594.4
397.31055	62446.6
398.26944	104934.2
399.29013	130951.1
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401.2691	19301.8
401.30481	40826.3
404.28146	24124.4
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406.27567	13330.5
406.29593	193213.6
407.29633	48777.3
408.27481	536170.2
409.27774	54554.0
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412.2854	43080.2
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413.32465	18036.4
414.30005	61083.0
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416.28003	308719.5
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417.30157	48611.9
419.3161	22257.1
423.32629	21268.9
424.28311	103356.3
424.30743	63270.9
425.30508	43615.1
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427.28867	26715.6
427.31973	36040.3
430.29559	104669.7
430.3313	20540.6
431.33069	38482.4
432.27505	23871.6
432.31119	57554.5
433.3078	28044.3
433.33264	43926.6
434.29034	278992.3
435.2923	26534.7
435.32834	28349.5
438.30231	23902.0
440.31686	44063.6
441.33966	24911.9
442.26651	29087.1
442.29559	329932.8
443.32135	29172.6
443.35294	23714.8
445.33255	30964.0
448.30692	127308.4
449.34167	51049.2
450.29825	89333.4
451.32071	42080.2
453.33511	35040.3
456.31052	45186.2
458.29144	26656.8
458.32581	17560.4
459.32639	26292.9
460.306	532579.7
461.30972	45273.6
462.27393	16993.3
466.29547	33159.5
467.35181	63347.8
467.38489	18029.8
468.31125	335257.2
469.33237	62364.3
469.36533	17059.6
471.34799	45920.3
472.34937	20409.4
474.32254	23682.4
475.35831	41647.4
476.31601	22972.9
478.28271	22643.3
478.31689	411785.3
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479.35223	28780.8
482.32434	31606.7
484.30682	74951.7
485.36292	108948.7
486.32178	489504.2
487.34488	198026.9
488.34369	22552.6
493.36826	95334.4
494.32751	100050.6
495.34723	23112.3
498.32129	33083.9
500.33737	37900.9
502.31757	64048.8
503.37296	60611.5
504.33255	665211.3
505.33408	85039.2
506.36292	20044.3
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512.33789	156774.2
513.35925	39900.3
515.37958	16630.9
518.34814	29674.7
520.32843	42977.9
522.34277	366672.3
523.34637	39420.6
524.37622	21032.0
527.39197	17125.3
529.38837	139702.8
530.34882	137409.0
530.39038	22535.9
536.36096	24204.3
539.42358	23524.8
540.36682	24283.6
548.35907	71800.0
551.4137	22926.2
557.43628	33169.6
558.38184	23393.2
558.43616	19846.6
566.37152	19790.0
572.39368	18442.4
575.44574	55958.9
576.39435	16985.6
609.47034	23760.3
619.47772	17804.5
627.47784	68342.1
644.50122	25013.5
645.49066	42178.7
646.49103	20139.9
651.51282	26313.9
662.51447	27400.8
663.49902	27051.1
669.5235	53264.4
687.53766	82898.2
688.54047	32015.4
703.54407	20521.1
705.54681	133405.7
708.49701	45540.1
712.60101	19455.2
721.5542	43860.1
723.55725	87684.0
726.50854	131788.0
727.51178	30177.4
738.58325	35096.2
739.56702	49491.9
740.57068	24933.9
741.56592	45254.2
744.52185	140435.1
745.52356	39856.1
756.59143	60888.8
757.58014	40496.0
762.53027	149754.5
763.53168	34069.9
774.60443	74387.4
775.59473	47960.4
780.54138	85672.0
781.539	23943.0
792.61688	85054.5
793.61194	18128.6
794.60486	42093.7
802.57947	33644.3
810.61957	75831.8
811.61914	23364.0
812.61853	60990.3
813.62543	24809.0
820.58954	141959.2
821.59082	42391.9
828.62915	37183.3
830.62378	51177.4
831.63232	27595.2
838.59723	240622.8
839.59839	80618.0
846.63989	22451.4
848.63806	44113.0
856.60901	554205.8
857.61157	171017.7
864.64893	17039.8
874.61963	864231.4
875.62402	247953.4
878.61121	19415.8
882.65948	17158.1
892.63031	769096.7
893.63409	275681.5
910.64069	865950.8
911.6438	240080.1
928.65143	414373.2
929.6521	85586.5
946.66052	256381.1
947.65979	57940.5
964.67139	141879.7
965.67346	41846.7
982.68109	33968.5
1157.82971	17797.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004AO
PEPMASS=1181.750285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 786.4711) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004AO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004AO
SCANS=3484
ADDUCT=[M+H]+
EXACTMASS=1180.742985030741
FORMULA=N/A
SPLASH=splash10-08mu-0953310021-7ce32455a2790a0591e9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.03929	49769.0
101.0233	5822.9
105.06985	24154.4
107.04913	10270.4
107.08546	53664.8
109.06477	8741.5
109.10112	38435.4
111.08045	19113.6
111.29111	2461.8
112.11195	4666.3
113.09586	2925.4
115.05423	3532.2
116.69603	2530.3
117.0699	9318.5
118.04977	33035.1
119.05315	3735.8
119.08553	38335.3
121.06459	4491.8
121.10114	77834.6
122.10453	5840.9
123.08035	8966.8
123.11676	28186.4
123.99618	2811.7
124.07552	3598.1
125.09609	4892.7
129.06964	4473.4
130.79276	3094.0
131.08556	30761.8
133.1011	58051.0
134.10414	3193.5
135.08023	8399.7
135.11188	4946.4
135.11673	70492.2
137.09601	10838.2
137.13237	10358.0
138.12775	15258.0
139.11148	14260.9
140.07065	27956.0
140.14345	3607.5
142.08614	8990.0
143.08536	13105.0
144.06561	4364.1
144.1817	2884.4
145.10112	43411.9
146.10442	3012.0
147.11679	49500.4
149.09608	16480.4
149.13248	47870.1
150.13602	2961.0
151.1118	23622.4
151.14862	2688.1
152.14334	10535.2
153.09097	6727.7
153.12721	9288.1
154.08621	7287.8
155.08528	5348.2
155.1067	2742.2
156.06525	3319.7
156.13844	6967.5
157.10115	16801.6
158.08107	9908.9
159.11678	56619.2
161.09598	7542.0
161.13243	51162.0
162.10048	2976.8
163.11176	9169.7
163.14806	43778.3
165.12733	7271.4
165.16336	4094.7
167.1068	2933.3
167.14281	4356.7
168.06544	29005.4
168.10164	6204.9
169.10117	5524.0
170.0811	136033.8
171.11665	23152.8
173.13246	50303.7
174.13568	3792.0
175.11169	5834.6
175.1481	34078.3
177.12714	12217.3
177.16364	18496.3
179.14299	5074.6
180.10143	7779.9
180.17439	4556.3
181.10066	3240.2
181.15758	3514.1
182.11742	26229.3
183.11679	13186.9
184.09671	4276.9
185.1324	36897.7
186.07588	6365.1
186.11244	4766.8
187.11153	6756.1
187.1479	35679.9
188.0916	151645.1
188.15125	4200.1
189.0948	5210.5
189.12701	10417.5
189.16376	23616.0
191.14279	12442.7
191.17928	9461.3
193.12143	4189.7
193.1582	4576.6
194.11757	7249.0
195.11641	6551.6
195.13785	4228.3
196.1331	19452.9
197.13246	17342.5
198.11235	76327.9
199.14798	33288.0
200.12802	26360.2
201.12729	9921.6
201.16347	22540.2
203.14297	11244.7
203.17941	32916.3
205.12189	3412.7
205.15895	6076.7
207.17438	4517.8
209.13211	7185.4
209.15376	3641.5
210.1125	14189.9
211.14804	17155.5
212.12791	60448.8
213.12895	3594.6
213.16344	23668.2
214.14366	14304.7
215.14352	6258.7
215.17934	18964.2
216.12343	5314.7
217.15898	6257.1
217.19501	7537.6
219.1741	4842.3
221.15353	8465.1
222.14882	5113.9
223.14822	11202.0
225.16367	17363.7
226.14307	6108.6
227.17928	14715.5
228.12308	22755.3
228.15892	3086.6
229.1586	6357.8
229.19514	67881.3
231.1741	9454.6
231.21046	6692.0
233.19019	6075.1
234.14914	11952.9
235.14775	4618.6
236.12802	8659.5
236.16408	3064.6
237.16333	10726.1
238.13197	6082.3
238.14372	99629.5
239.14503	3935.1
239.16435	5222.3
239.17914	15005.3
240.15945	20845.9
241.15926	3586.7
241.19522	16058.7
243.21078	9107.8
244.13249	4141.1
245.1898	7944.9
245.22617	11085.1
246.22137	8177.6
247.20575	19673.9
249.16377	6058.4
249.1841	4605.1
250.14293	2813.1
251.17932	6612.3
251.19997	3107.5
252.15936	52779.5
253.18027	4210.9
253.19518	9126.7
254.13887	5991.4
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255.17427	6168.1
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256.15424	137432.3
256.2139	4118.0
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259.16919	3353.2
259.20471	3706.2
260.1644	4527.3
261.18497	7091.7
261.22034	4063.6
262.17966	6220.7
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263.2005	15738.5
264.23236	17375.9
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266.17563	4574.4
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268.15555	3331.7
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270.16959	9537.8
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273.22104	12187.3
275.1803	3300.6
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277.19519	5794.6
277.70227	3088.7
278.1741	7495.5
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280.19067	23846.2
281.19107	3075.9
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289.21603	8996.3
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291.23175	9859.9
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295.24149	4438.7
297.22107	7822.6
298.18082	3145.3
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301.21622	4476.2
302.21176	5166.2
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305.22656	4044.8
306.20709	3655.8
307.24161	10263.0
313.25299	5191.8
315.23206	9785.3
320.22202	15961.4
321.24231	3684.5
323.23853	3993.5
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744.51996	25088.4
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774.60089	12459.8
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776.59412	4156.6
780.53833	11875.1
792.6084	11924.7
794.61194	4173.5
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802.5752	4031.7
810.61938	8595.5
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820.5882	18555.0
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830.62939	13219.0
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838.5976	41455.6
839.60016	10999.0
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856.60834	78264.6
857.61169	24667.6
874.61853	117354.3
875.6239	41697.7
892.62897	141039.8
893.63324	44152.4
910.63971	165863.6
911.64148	48767.1
928.65057	84562.1
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946.6604	54718.0
947.66394	14436.5
964.66882	22347.8
965.67261	7845.8
982.67883	11391.5
1185.9325	3234.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004AP
PEPMASS=1189.69424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_trihydroxy (delta mass 794.415) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004AP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004AP
SCANS=3485
ADDUCT=[M+H]+
EXACTMASS=1188.68693952
FORMULA=N/A
SPLASH=splash10-001r-0984310000-aa3d9cc9a322302dc7c3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1171.68152	137.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004AQ
PEPMASS=321.13269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass -90.1414; sirius atomic difference: -6C, -18H; buddy atomic difference: -6C, -18H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004AQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004AQ
SCANS=3486
ADDUCT=[M+H]+
EXACTMASS=320.125390429688
FORMULA=N/A
SPLASH=splash10-00di-1895000000-2b2d0836ff9e64bb07c6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 480
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01784	9663.0
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231.13657	14932.1
232.09953	5340.5
233.08878	15063.9
233.11905	16698.5
233.1568	4650.3
234.11244	3625.6
235.10706	5082.0
239.07304	6360.5
239.10658	17320.9
239.14349	3986.6
241.09279	4659.0
241.12306	10915.9
243.07222	8323.5
243.10448	20359.3
243.13893	13852.7
245.12024	6371.1
247.10106	17944.8
247.13792	16533.9
248.12662	5425.4
249.08633	5446.2
249.12471	6911.7
249.16367	3142.4
251.10655	4395.6
251.14265	3567.5
257.08524	17191.7
257.11887	44840.2
257.15454	13583.5
258.11386	9759.1
259.10382	9550.7
259.13574	16701.6
260.12711	8997.7
261.08191	11690.3
261.11749	29836.1
261.15393	6644.4
261.20322	8867.8
262.10504	4578.9
263.13358	3656.1
265.12051	3281.7
265.15894	3770.1
267.10239	6782.2
267.1366	4824.6
275.0983	29360.3
275.13174	52835.6
275.17087	7548.0
276.12476	12454.4
277.11157	7205.5
277.14917	10035.8
277.18964	3869.1
279.0976	22710.4
279.13388	8783.2
279.21545	10433.0
285.11459	25434.6
285.15054	12544.4
286.10739	5814.9
289.11551	15010.1
289.15573	13340.1
293.11371	11956.3
293.15176	16432.7
303.09204	14825.0
303.12775	83577.0
303.16556	23810.3
303.21503	5883.3
304.11874	11330.4
304.15796	4145.8
321.10013	74370.3
321.13898	252248.9
321.18066	124149.0
321.22421	142471.5
322.12692	7582.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004AR
PEPMASS=321.206543
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=76.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass -90.0676; sirius atomic difference: -9C, -12H, 2F, 4N, -4O; buddy atomic difference: -4C, -10H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004AR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004AR
SCANS=3487
ADDUCT=[M+H]+
EXACTMASS=320.19924296875
FORMULA=N/A
SPLASH=splash10-00b9-3369000000-6db54088bee876888d54
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.06376	2542.1
70.06447	5557.7
70.06517	7385.9
70.06587	6641.7
70.06658	3935.8
75.92108	3582.6
75.92188	5146.0
75.92267	5369.9
75.92347	4139.5
75.92426	2238.9
77.03654	1948.5
77.03736	5334.7
77.03817	7852.9
77.03899	7453.8
77.03979	4515.9
77.0406	1452.0
79.05225	3152.8
79.05309	6962.8
79.05393	10578.7
79.05477	11519.4
79.05562	9040.6
79.05647	4897.3
79.0573	1724.2
80.04729	2559.4
80.04816	6187.3
80.04902	9850.1
80.04988	10818.3
80.05074	8245.2
80.0516	4096.3
80.05246	1141.3
81.06828	3006.0
81.06916	6602.5
81.07004	9181.4
81.07091	8892.0
81.07178	6004.2
81.07266	2588.8
82.06426	4049.2
82.06516	6313.7
82.06605	6557.2
82.06694	4740.5
82.06783	2294.1
84.04174	1417.8
84.04266	7092.6
84.04359	13406.9
84.04452	18636.1
84.04544	15392.1
84.04636	8964.8
84.04729	3147.7
84.04822	1140.3
84.07784	1388.3
84.07876	3695.0
84.07968	8485.3
84.08061	13462.4
84.08154	12679.1
84.08246	6361.6
84.08339	2920.6
84.08431	1019.1
91.0517	2443.9
91.05274	5758.0
91.05378	9020.9
91.05482	10102.5
91.05587	8148.6
91.05692	4516.5
91.05795	1555.3
93.0678	3377.7
93.06888	5519.6
93.06995	6104.0
93.07104	4522.3
93.07211	1857.7
94.06325	3292.8
94.06434	6058.9
94.06544	6907.2
94.06654	5138.2
94.06763	2279.3
95.04693	2823.5
95.04804	6060.7
95.04915	8024.3
95.05026	7173.3
95.05138	4180.0
95.05249	1230.3
95.08254	1900.8
95.08366	5006.5
95.08477	8533.4
95.08588	10479.0
95.087	9503.3
95.08811	6239.8
95.08922	2814.9
99.45972	2134.6
99.46091	4022.0
99.4621	4868.8
99.46329	4039.2
99.46448	2142.6
102.05221	3758.2
102.05344	10547.0
102.05468	17763.1
102.05592	18655.3
102.05716	12197.8
102.0584	5847.0
102.05964	1488.5
105.06738	3902.9
105.06866	6937.7
105.06996	8622.6
105.07125	7781.8
105.07255	5074.3
105.07384	2242.6
115.04915	1545.5
115.05063	2713.8
115.05211	9138.8
115.05359	16059.5
115.05507	18788.4
115.05656	12866.7
115.05804	6559.1
115.05952	1950.3
116.06641	2114.9
116.06791	5440.1
116.06941	8869.8
116.07092	10010.3
116.07242	7948.9
116.07391	4201.6
116.07542	1196.2
116.65421	2355.9
116.65572	4315.3
116.65723	5258.9
116.65874	4551.0
116.66026	2634.7
120.07729	1953.5
120.07887	4617.7
120.08045	6522.5
120.08203	6174.0
120.08361	3848.1
122.0947	3560.3
122.09631	5449.2
122.09794	5708.5
122.09956	4126.0
122.10117	1842.7
125.11577	2946.6
125.11745	4816.1
125.11913	5990.7
125.12081	5853.3
125.12249	4489.5
125.12418	2545.8
130.08177	2342.5
130.08354	4266.8
130.08533	5262.0
130.08711	4694.1
130.0889	3098.4
132.08015	3577.3
132.08199	5215.8
132.0838	5514.6
132.08563	4343.7
132.08745	2442.2
140.04376	2239.8
140.04575	6043.2
140.04774	10571.9
140.04973	12723.0
140.05173	10756.5
140.05371	6188.7
140.05569	2161.4
144.07701	3443.2
144.07909	6223.4
144.08116	7344.9
144.08324	5710.4
144.08531	2522.8
154.05952	2005.1
154.06183	4458.4
154.06412	6242.9
154.06642	6006.7
154.06871	3904.1
154.07101	1351.6
169.07149	3903.5
169.07413	6428.6
169.07677	7331.0
169.07941	5926.4
169.08205	3245.9
180.09711	2328.7
180.10001	4436.4
180.10291	5343.3
180.1058	4446.9
180.10872	2479.2
182.08099	3573.8
182.08394	6076.9
182.08688	7123.4
182.08984	5968.4
182.09279	3451.3
194.81064	3483.1
194.8139	5069.4
194.81717	5412.3
194.82043	4172.4
194.8237	2108.9
206.07732	3362.2
206.08087	5680.8
206.08443	6375.5
206.08797	4804.5
206.09152	2199.9
207.0827	2102.8
207.08629	4270.6
207.08986	5651.2
207.09344	5073.0
207.09703	2882.1
208.07385	1959.5
208.07745	4227.1
208.08105	5509.8
208.08467	4943.5
208.08827	3112.6
219.0845	2669.0
219.08839	4768.2
219.0923	5623.0
219.09619	4546.5
219.10008	2341.9
226.94405	769.3
226.94815	9661.3
226.95226	44176.6
226.95636	88589.4
226.96046	132013.3
226.96457	120884.0
226.96867	75638.4
226.97278	34104.7
226.97688	11917.7
226.98099	6093.5
226.98509	4326.8
226.99026	7202.9
226.99437	222.1
243.08249	3340.7
243.08705	5357.5
243.0916	6086.3
243.09615	4915.5
243.10069	2603.1
245.10188	3172.4
245.10649	4807.9
245.1111	5281.9
245.11571	4232.8
245.12032	2232.5
252.66306	3838.6
252.66788	7327.1
252.6727	9192.7
252.67752	7956.1
252.68234	4616.1
252.68716	1567.0
256.08768	3491.9
256.09259	6822.7
256.0975	9391.6
256.10242	9468.9
256.10736	7037.2
256.11227	3738.7
256.65942	2718.4
256.66437	4252.5
256.66931	4960.9
256.67426	4513.5
256.6792	3130.4
260.6604	3025.5
260.66547	5707.8
260.6705	7116.5
260.67557	6252.6
260.68063	3802.9
261.66382	2099.3
261.66891	9307.3
261.67401	16791.1
261.67908	22126.5
261.68417	17099.8
261.68924	9722.8
261.69434	3092.2
261.6994	1051.1
267.67111	3206.9
267.67636	5473.4
267.68164	5948.6
267.68689	4285.7
267.69214	1801.2
279.19397	1953.3
279.19958	4779.7
279.20517	7044.0
279.21078	7019.5
279.21637	4661.9
279.22198	1710.7
280.14868	2195.0
280.15433	4433.1
280.15994	6022.9
280.16559	5682.4
280.1712	3560.5
282.16962	950.9
282.17529	3390.3
282.181	11050.1
282.18668	18321.7
282.19238	21101.3
282.19806	14489.7
282.20377	7258.8
282.20944	2377.0
293.09128	2320.7
293.09729	4929.6
293.10333	7199.4
293.10934	7630.5
293.11539	5863.6
293.1214	3061.0
294.09399	2122.4
294.10007	4605.2
294.10611	6674.7
294.11215	7064.0
294.11823	5678.7
294.12427	3453.3
303.18353	2421.1
303.18988	4893.2
303.19623	6252.7
303.20255	5604.9
303.20889	3533.0
303.92654	1847.2
303.93292	4675.5
303.93927	6626.4
303.94565	6196.8
303.952	3799.0
311.66785	1199.8
311.67447	3609.2
311.68106	10186.5
311.68768	15368.1
311.69427	16135.9
311.7009	11193.8
311.70749	4901.7
311.71411	2202.8
312.16541	2926.3
312.17203	3314.9
312.17865	8764.5
312.18527	23471.0
312.19189	49781.9
312.19852	78566.5
312.20514	87268.2
312.21176	60801.8
312.21838	32521.0
312.22504	9231.5
312.23166	1489.1
312.67596	1170.8
312.68259	4600.2
312.68924	12349.0
312.69586	21448.0
312.70251	29338.0
312.70917	25357.5
312.71579	15535.7
312.72244	6272.1
312.72906	1534.8
320.67471	1706.4
320.68161	7249.4
320.68851	16140.3
320.6954	26035.3
320.7023	31647.9
320.7092	23960.9
320.71609	13771.1
320.72299	4022.4
320.72989	3.5
321.086	2429.2
321.0929	4251.9
321.09982	5227.1
321.10672	4329.2
321.11365	2175.0
321.15509	1793.9
321.16202	10707.1
321.16891	16383.0
321.17584	15741.2
321.18436	17732.4
321.19125	36695.8
321.19818	71283.4
321.20508	108183.7
321.21201	108279.5
321.2189	69814.9
321.22583	33677.9
321.23273	8323.5
321.23965	1784.7
321.68365	1765.1
321.69061	7648.2
321.69754	18274.3
321.70447	30306.8
321.7114	37707.1
321.71832	28362.5
321.72525	15914.8
321.73218	4302.6
321.73911	341.8
381.65204	2438.2
381.66101	4259.3
381.66995	5431.0
381.67892	5340.9
381.68787	4005.3
425.20081	3050.5
425.21133	4619.8
425.22186	5203.1
425.23239	4466.2
425.24292	2790.2
522.29895	1829.0
522.31329	4613.0
522.32764	7888.5
522.34198	9672.4
522.35632	8574.4
522.37061	5238.4
522.38495	1875.7
540.32465	4365.4
540.33972	9129.7
540.35486	12838.9
540.36993	12844.0
540.38501	9174.3
540.40009	4475.9
540.41516	1501.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004AS
PEPMASS=321.206711
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=76.6667
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass -90.0674; sirius atomic difference: -9C, -12H, 2F, 4N, -4O; buddy atomic difference: -4C, -10H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004AS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004AS
SCANS=3488
ADDUCT=[M+H]+
EXACTMASS=320.199411385382
FORMULA=N/A
SPLASH=splash10-0229-2339000000-6b5f69962f27139955cc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap Exploris 240
IONIZATION=ESI
CHROMATOGRAPHY=LC
70.06376	3805.3
70.06447	7543.6
70.06517	9902.9
70.06587	8945.5
70.06658	5383.2
70.06728	1935.2
72.07941	2741.7
72.08014	5150.9
72.08088	6545.3
72.08161	5818.3
72.08234	3408.5
77.03654	1580.7
77.03736	5081.3
77.03817	8988.1
77.03899	10472.1
77.03979	8383.9
77.0406	4440.6
77.04142	1327.0
79.0514	1790.7
79.05225	3434.5
79.05309	9576.9
79.05393	16211.5
79.05477	17676.3
79.05562	11959.4
79.05647	4472.0
79.0573	1510.4
79.43085	3007.4
79.4317	4731.2
79.43255	5294.5
79.4334	4170.1
79.43425	2030.3
81.06741	1862.0
81.06828	5518.7
81.06916	9977.5
81.07003	12523.4
81.07091	11318.1
81.07178	7242.4
81.07266	3136.9
82.06248	1736.1
82.06337	4797.6
82.06426	8771.4
82.06516	10951.2
82.06605	9648.3
82.06694	5844.5
82.06783	2186.2
84.04174	2189.0
84.04266	5291.6
84.04359	10820.1
84.04452	15678.6
84.04544	13515.2
84.04636	6035.8
84.04729	2624.5
84.07876	2307.8
84.07968	4939.5
84.08061	6733.2
84.08154	6281.4
84.08246	3889.3
89.3453	2237.6
89.34631	4546.5
89.34733	6133.8
89.34834	5927.8
89.34935	4060.5
91.0517	3406.3
91.05274	7516.3
91.05378	11039.8
91.05482	11431.1
91.05587	8400.2
91.05692	4136.5
91.05795	1092.4
94.06215	2142.6
94.06325	4956.8
94.06434	7383.2
94.06544	7530.3
94.06654	5221.9
94.06763	2135.3
95.04693	1889.0
95.04803	4759.2
95.04915	6996.7
95.05026	6771.2
95.05138	4245.7
95.05249	1392.7
95.08254	1698.0
95.08366	4898.0
95.08477	8616.5
95.08588	10217.3
95.087	8414.2
95.0881	4607.9
95.08922	1394.8
102.05097	1036.2
102.05221	6003.8
102.05344	13259.4
102.05468	20735.2
102.05592	20477.5
102.05716	12943.4
102.0584	5921.9
102.05963	2090.2
105.06608	1956.2
105.06738	4658.8
105.06866	7382.3
105.06996	8229.5
105.07125	6480.9
105.07255	3288.9
108.07906	3110.3
108.08041	5780.5
108.08175	6801.1
108.0831	5426.5
108.08445	2790.0
110.09277	1779.1
110.09415	4744.5
110.09554	7633.8
110.09692	8530.2
110.09831	6953.1
110.0997	4077.4
110.10109	1563.2
115.05063	3869.4
115.05211	12078.9
115.05359	20731.4
115.05507	23505.1
115.05656	15967.2
115.05804	8178.9
115.05952	2212.5
116.06641	2038.0
116.06791	3907.6
116.06941	8931.6
116.07092	13394.0
116.07242	7911.5
116.07391	4475.4
116.07542	1552.7
117.05312	2092.9
117.05463	4690.5
117.05615	6969.9
117.05768	7350.3
117.0592	5523.8
117.06071	2747.2
124.11024	3739.2
124.11191	6084.4
124.11356	6652.0
124.11523	4985.6
124.11689	2320.3
130.06039	2907.7
130.06216	6572.9
130.06395	10168.5
130.06573	11214.7
130.06752	8732.6
130.06929	4429.7
130.07108	1165.7
140.04376	1719.9
140.04575	4492.5
140.04774	7475.1
140.04973	8526.8
140.05173	6714.1
140.05371	3409.4
144.07492	2836.8
144.07701	6784.7
144.07909	11167.4
144.08116	12920.2
144.08324	10636.0
144.08531	6037.0
144.08739	2150.4
146.40358	2512.8
146.4057	4555.2
146.40784	5331.9
146.40996	4209.4
146.41208	2020.9
154.05952	3325.0
154.06183	6776.9
154.06412	9688.6
154.06642	10072.6
154.06871	7576.6
154.07101	3911.9
164.13762	1775.8
164.14014	4174.5
164.14267	6267.1
164.14519	6569.2
164.14772	4732.0
164.15024	2060.2
169.06885	2172.5
169.07149	4827.9
169.07413	7093.7
169.07677	7435.0
169.07941	5592.5
169.08205	2821.0
195.08517	4089.6
195.08846	6236.4
195.09172	6869.7
195.09499	5552.2
195.09827	3136.2
197.09975	2382.0
197.10306	5622.9
197.10638	8643.3
197.10971	9094.3
197.11304	6616.5
197.11635	3048.9
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377.20593	2553.2
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523.34686	7481.8
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540.32465	2658.1
540.33972	5704.5
540.3548	7884.1
540.36993	7485.5
540.38501	4760.2
540.40009	1618.9
572.02863	2634.4
572.04504	4659.0
572.06152	5856.9
572.07794	5352.2
572.09436	3405.0
END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=26.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004AU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004AU
SCANS=3490
ADDUCT=[M+H]+
EXACTMASS=338.22451928000004
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SPLASH=splash10-05g3-0695000000-748ce5320e0c6bfa9bd7
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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367.20242	25.0
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590.29553	14.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004AV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004AV
SCANS=3491
ADDUCT=[M+H]+
EXACTMASS=340.18679576
FORMULA=N/A
SPLASH=splash10-00di-0974000000-c6ae5af2bd7f2bb3d1a4
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INSTRUMENT_MODEL=maXis impact
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END IONS

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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
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SPECTRUMID=GNPS2LIB000000004AW
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
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BEGIN IONS
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COLLISION_ENERGY=27.0
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=28.0
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INCHI=N/A
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PUBMED=N/A
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373.15491	39.0
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512.22815	14.0
562.44049	35.0
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612.31769	21.0
616.3349	17.0
636.37219	18.0
647.34528	12.0
659.32758	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004B4
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass -36.0209; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004B4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004B4
SCANS=3500
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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67.02916	1245.1
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143.08487	2923.0
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147.07974	6479.8
147.11606	4903.9
149.09587	3102.4
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159.11732	8692.2
161.09601	3645.7
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171.1169	7252.4
173.09543	2039.5
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182.09547	4068.9
183.11574	5533.3
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187.11098	1995.7
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195.11565	4398.2
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199.14734	8209.2
201.12608	3040.2
201.16205	3697.9
203.14279	5477.9
209.13266	2058.4
211.14705	2959.1
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215.14375	5775.7
215.1804	4593.4
223.14798	4309.8
225.16383	5023.7
227.14288	4728.5
228.14015	1969.1
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231.20604	3854.3
237.19763	2163.4
239.17577	3781.0
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243.20035	4711.6
247.19565	2036.2
249.2101	3339.7
251.20459	3371.9
255.20036	2053.6
257.17996	3292.1
257.21719	3156.9
261.20309	6056.4
263.19748	4060.1
265.17938	1997.6
269.20801	5581.9
273.20419	2148.7
275.21078	3214.2
277.20428	2852.7
279.18454	4519.8
279.22037	6553.3
281.19919	10559.6
293.23798	2847.1
295.20584	8709.0
297.1893	2850.8
297.22092	20438.5
303.20914	5567.4
311.2355	9447.1
321.22153	40361.9
329.21161	4726.5
339.23264	71447.0
357.20801	2769.2
357.24258	88536.0
357.28754	3597.7
375.17978	4370.2
375.21509	2422.5
375.25366	122896.3
375.29807	5803.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004B5
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass -36.0207; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004B5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004B5
SCANS=3501
ADDUCT=[M+H]+
EXACTMASS=374.24606676
FORMULA=N/A
SPLASH=splash10-07p0-0973000000-dc4b3c7f082f42274718
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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221.13217	97.0
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235.0607	78.0
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265.16006	76.0
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283.16974	170.0
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297.18948	79.0
297.22012	120.0
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304.2131	104.0
311.23572	101.0
321.22144	699.0
322.22742	86.0
339.23135	768.0
340.23483	150.0
341.24841	177.0
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345.58911	100.0
355.2608	193.0
357.2431	211.0
359.26932	166.0
375.22192	81.0
376.24716	121.0
377.23471	88.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004B6
PEPMASS=375.253615
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004B6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004B6
SCANS=3502
ADDUCT=[M+H]+
EXACTMASS=374.24631472
FORMULA=N/A
SPLASH=splash10-0abi-0976000000-e01a3dd9c9085ebf64d4
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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181.12325	141.0
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187.14702	103.0
188.07515	88.0
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195.11465	170.0
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201.12869	84.0
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207.14056	107.0
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213.1281	754.0
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355.2655	143.0
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357.24335	1275.0
358.24719	330.0
359.25775	79.0
375.2175	77.0
375.24954	197.0
376.24954	95.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass -34.0752; sirius atomic difference: -3C, -10H, 2N, -3O, 1S); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004B7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004B7
SCANS=3503
ADDUCT=[M+H]+
EXACTMASS=376.19157613
FORMULA=N/A
SPLASH=splash10-004j-1789000000-fd9f346c7a3ad2c56cb2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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CHARGE=1
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004B9
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END IONS

BEGIN IONS
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382.18991	1694.4
382.22012	2160.5
382.24496	5104.4
END IONS

BEGIN IONS
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CHARGE=1
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SPECTRUMID=GNPS2LIB000000004BB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004BB
SCANS=3507
ADDUCT=[M+H]+
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004BI
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CHARGE=1
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END IONS

BEGIN IONS
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SEQ=*..*
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BEGIN IONS
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END IONS

BEGIN IONS
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PEPMASS=407.280855
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass -3.9932; sirius atomic difference: 1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004BL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004BL
SCANS=3517
ADDUCT=[M+H]+
EXACTMASS=406.27355507
FORMULA=N/A
SPLASH=splash10-0k9i-0798200000-cdfd55fb1689368c8b23
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004BM
PEPMASS=407.281327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass -3.9928; sirius atomic difference: 1C, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004BM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004BM
SCANS=3518
ADDUCT=[M+H]+
EXACTMASS=406.27402691
FORMULA=N/A
SPLASH=splash10-0kg9-0449200000-c38c6569214a81755fda
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1989.15002	20.0
1992.01526	20.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000004BP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004BP
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004BQ
PEPMASS=417.192984
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 5.9189; sirius atomic difference: -7C, -9H, 1B, 1Cl, 5N, -3O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004BQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004BQ
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ADDUCT=[M+H]+
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419.25815	77.0
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479.48676	12.0
481.24191	15.0
506.08774	11.0
506.81921	17.0
508.6033	12.0
517.24109	24.0
525.26099	12.0
535.79974	28.0
537.29321	37.0
550.2677	27.0
565.7608	20.0
599.24481	17.0
603.38818	11.0
607.76923	23.0
1119.10291	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004BR
PEPMASS=420.229809
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 8.9557; sirius atomic difference: -4C, -7H, 2F, 3N, -1O; buddy atomic difference: 2C, -9H, 3N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004BR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004BR
SCANS=3523
ADDUCT=[M+H]+
EXACTMASS=419.22250926
FORMULA=N/A
SPLASH=splash10-00dj-0496700000-cecc6c7c8a917d9a4979
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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423.75885	28.0
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492.29404	29.0
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512.18103	30.0
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542.29224	19.0
546.25751	20.0
565.35541	24.0
674.36121	14.0
725.32794	19.0
1598.26599	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004BS
PEPMASS=421.257477
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 9.9834; sirius atomic difference: 1C, -2H; buddy atomic difference: 1C, -2H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004BS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004BS
SCANS=3524
ADDUCT=[M+H]+
EXACTMASS=420.250176806641
FORMULA=N/A
SPLASH=splash10-0udi-3934400000-c08134689c21d0c74892
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.055	2488.5
62.8342	1127.8
63.26297	1193.0
66.67255	1015.6
67.05454	8208.9
68.86948	1027.4
69.07069	5855.9
70.06602	978.1
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80.07915	1154.2
81.06998	24022.8
83.04977	1951.7
83.08638	6035.9
85.06528	2578.3
91.05493	7384.5
93.06982	40989.8
94.07383	1934.7
95.04983	1093.5
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95.08539	43866.2
96.08938	1387.7
97.06561	4992.1
97.10159	3482.6
99.04501	6539.3
99.08096	1889.1
101.06084	4885.6
105.06985	21814.0
107.08547	25261.5
109.06553	1957.2
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111.08127	2835.2
115.076	4085.2
117.07072	2411.8
119.05007	1957.1
119.0856	14778.1
121.06567	1749.5
121.10118	19418.4
123.08066	11032.4
123.11813	4894.7
124.0407	2798.7
125.09733	1252.1
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127.07656	1284.1
129.07126	1730.4
131.08557	15285.0
133.10123	31962.4
134.10602	2112.4
135.08214	5202.9
135.11676	10508.1
137.06071	3818.5
137.0976	6244.0
139.07732	8193.0
143.08566	14379.8
145.10127	20881.6
146.1057	2716.3
147.11696	18470.5
149.09792	2160.7
149.13411	6635.3
151.07684	1999.3
153.04121	10051.7
153.08121	1494.2
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155.08669	2063.0
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159.08134	1570.7
159.11668	18678.9
161.06091	1195.7
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163.11345	5283.7
165.09273	2185.4
167.10794	1365.1
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173.0983	5074.5
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175.11398	4712.8
175.15034	5232.6
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179.10907	8010.7
181.10291	2036.4
181.12471	1845.9
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185.13251	11368.2
187.11465	5647.3
187.14799	9674.1
188.15367	1386.4
189.1295	2005.9
189.16451	3159.8
191.1096	6891.5
193.12521	6505.2
195.1199	4808.1
197.13258	15070.1
199.14841	15796.6
200.15495	1899.9
201.13028	1720.6
201.16438	9196.6
203.10899	1855.2
205.12506	5192.2
209.13545	6269.3
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213.13007	5270.2
213.16428	11054.3
214.16995	1669.2
215.14549	4770.8
215.1815	2108.9
217.12566	1388.3
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219.14015	2667.2
221.13509	2777.7
223.15099	6459.6
225.13014	2281.5
225.16695	5399.2
227.11037	1520.7
227.14668	8101.3
228.14998	1894.0
229.12511	1525.3
229.16208	7156.7
231.14006	2668.7
233.13539	2027.7
233.15688	7308.9
235.15002	1539.1
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239.14571	4701.5
239.18256	5593.6
241.16125	2639.0
241.19803	1920.4
243.14153	6969.4
245.15709	7542.5
247.14903	1948.5
247.17139	2510.0
248.09743	2348.7
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253.16122	1970.0
255.14107	1762.6
257.15582	2573.8
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265.16168	1510.6
265.19855	1358.0
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279.21448	9279.1
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285.18765	2174.7
293.1969	1470.7
293.23016	4845.1
303.215	7362.5
304.21991	1533.1
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307.20941	2294.9
311.20404	1291.5
311.23981	1959.1
319.20795	1277.1
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322.22845	4728.4
323.23907	2874.6
325.22073	5216.4
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331.20956	1773.1
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337.21973	1975.0
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349.21509	10575.0
350.22034	3745.1
351.23096	16102.0
357.24255	9302.4
358.2518	2839.8
367.22601	14788.2
368.23148	3798.5
369.24173	30800.2
370.25067	2907.4
385.23782	9887.2
387.25223	25388.8
388.25964	4759.3
403.19724	5509.6
403.24774	147362.3
404.20035	2280.0
404.24966	43891.4
405.25974	9112.3
421.25766	13451.5
422.29764	12324.0
447.35535	8726.7
448.35504	1880.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004BT
PEPMASS=423.240983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 11.9669) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004BT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004BT
SCANS=3525
ADDUCT=[M+H]+
EXACTMASS=422.23368291
FORMULA=N/A
SPLASH=splash10-0032-1964500000-e26a6e4de9096e40f04a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004BU
PEPMASS=423.274122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 12.0; sirius atomic difference: 1C; buddy atomic difference: 1C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004BU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004BU
SCANS=3526
ADDUCT=[M+H]+
EXACTMASS=422.26682231
FORMULA=N/A
SPLASH=splash10-0zmi-0449500000-46e3788210e8cc9b4cbc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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724.4129	22.0
1085.55151	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004BV
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MSLEVEL=2
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COLLISION_ENERGY=31.0
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SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004BV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004BV
SCANS=3527
ADDUCT=[M+H]+
EXACTMASS=422.26841273
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INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004BW
PEPMASS=423.276222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000004BW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004BW
SCANS=3528
ADDUCT=[M+H]+
EXACTMASS=422.268922
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004BX
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000004BX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004BX
SCANS=3529
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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SOURCE_INSTRUMENT=LC-ESI-qTof
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB000000004BZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004BZ
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004C0
PEPMASS=431.313672
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 20.0396; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004C0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004C0
SCANS=3532
ADDUCT=[M+H]+
EXACTMASS=430.30637163
FORMULA=N/A
SPLASH=splash10-01sj-0555900000-451e496550636a939111
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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429.75906	40.0
430.16547	39.0
430.26019	193.0
430.29813	57.0
430.50595	19.0
430.69733	38.0
430.78769	11.0
431.11017	24.0
431.16678	38.0
431.27383	420.0
431.3187	363.0
432.24039	49.0
432.29013	82.0
433.13959	31.0
433.18622	47.0
433.25894	74.0
433.31891	32.0
434.1058	23.0
434.2131	44.0
434.24216	30.0
434.2782	30.0
434.31311	47.0
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435.29211	15.0
437.27554	21.0
447.17834	17.0
447.25082	20.0
447.82883	22.0
449.28357	29.0
451.16275	22.0
463.28793	27.0
466.17816	19.0
474.31448	21.0
485.2706	15.0
495.26108	15.0
505.21048	14.0
618.31409	20.0
669.3703	14.0
729.4696	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004C1
PEPMASS=431.315742
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 20.0416; sirius atomic difference: 4C, 4H, -2O; buddy atomic difference: 4C, 4H, -2O); spectral match to CCMSLIB00005465808, "(6R)-2-methyl-6-((2R,3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid" [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004C1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004C1
SCANS=3533
ADDUCT=[M+H]+
EXACTMASS=430.30844203
FORMULA=N/A
SPLASH=splash10-0002-0975000000-6d75701a65a2f4d3eea3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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97.06582	139.0
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105.07114	118.0
107.08662	468.0
109.10085	408.0
111.08029	104.0
117.07056	135.0
119.08666	520.0
120.09122	97.0
121.10297	220.0
123.11736	252.0
131.08565	475.0
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133.10097	448.0
134.10429	103.0
135.08012	261.0
135.1165	179.0
142.08102	102.0
143.08531	645.0
144.05576	80.0
144.0899	175.0
145.10115	1273.0
146.10091	80.0
147.08009	158.0
147.11658	461.0
149.13167	303.0
151.1091	80.0
157.10281	629.0
158.10017	81.0
159.1172	665.0
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162.09724	165.0
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163.14543	166.0
165.12782	130.0
169.10141	661.0
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171.11784	386.0
173.09927	78.0
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175.11288	153.0
175.14795	155.0
176.11336	97.0
177.12787	124.0
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186.13739	130.0
187.1102	97.0
187.14618	94.0
189.12872	93.0
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195.11719	215.0
196.12619	209.0
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198.13625	100.0
199.14699	524.0
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201.12726	100.0
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209.13278	237.0
210.14285	92.0
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212.158	86.0
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214.16319	120.0
215.14526	128.0
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227.1441	100.0
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230.16515	80.0
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235.1693	670.0
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241.19748	195.0
243.17252	138.0
247.17023	90.0
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251.17975	722.0
252.18375	197.0
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255.17477	214.0
257.19318	91.0
259.21182	115.0
265.19293	145.0
267.17624	147.0
267.20966	209.0
269.18927	908.0
270.1958	158.0
271.20862	112.0
279.21448	179.0
280.21494	143.0
283.20505	217.0
285.18469	259.0
285.22333	148.0
287.20245	931.0
288.20233	225.0
293.22168	111.0
295.20483	473.0
296.20935	126.0
297.22324	117.0
299.19998	106.0
301.21634	211.0
303.21323	86.0
309.21695	103.0
313.2189	374.0
314.22253	104.0
315.23553	80.0
317.21832	143.0
321.22131	136.0
325.22144	129.0
327.23605	194.0
328.2366	146.0
335.2323	195.0
336.237	93.0
337.25491	207.0
339.23337	228.0
341.24841	117.0
349.28818	286.0
350.2951	91.0
353.24908	246.0
354.2543	120.0
355.26596	537.0
359.27213	149.0
367.29559	219.0
371.26904	83.0
373.27475	101.0
377.28079	860.0
378.28763	305.0
385.31265	224.0
395.29504	2562.0
396.29837	979.0
411.22253	84.0
413.30588	813.0
414.30521	262.0
429.24255	138.0
431.32162	152.0
435.25711	105.0
445.22568	118.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004C2
PEPMASS=432.346905
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 21.0728; buddy atomic difference: 4C, 7H, 1N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004C2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004C2
SCANS=3534
ADDUCT=[M+H]+
EXACTMASS=431.33960528
FORMULA=N/A
SPLASH=splash10-02ai-0677900000-f2a930bb454bac974e38
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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88.07187	252.0
89.05785	224.0
95.08506	188.0
97.06378	172.0
97.42557	20.0
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104.28259	20.0
105.06975	100.0
106.27959	20.0
107.08246	248.0
108.09701	256.0
108.40727	20.0
109.97153	136.0
110.06953	240.0
110.10708	20.0
111.08065	472.0
112.07463	196.0
113.07233	284.0
113.09873	268.0
114.09145	224.0
116.06984	168.0
116.55511	20.0
118.08636	204.0
119.95351	20.0
120.04716	168.0
121.10387	184.0
122.48814	20.0
123.08293	240.0
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125.06039	272.0
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128.06625	244.0
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141.09531	472.0
143.10017	76.0
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END IONS

BEGIN IONS
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004C3
SCANS=3535
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INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004C4
PEPMASS=441.321255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 30.0472; sirius atomic difference: 2C, 6H; buddy atomic difference: 2C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004C4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004C4
SCANS=3536
ADDUCT=[M+H]+
EXACTMASS=440.31395538
FORMULA=N/A
SPLASH=splash10-00kf-1876900000-db38f1e8aefc954d782b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004C5
PEPMASS=443.33706
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 32.063; sirius atomic difference: -2C, 4H, 6N, -2O; buddy atomic difference: 2C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004C5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004C5
SCANS=3537
ADDUCT=[M+H]+
EXACTMASS=442.32975957
FORMULA=N/A
SPLASH=splash10-0007-0564900000-1a8cf6bc66af80d7ef85
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=32.0
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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004C6
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004C7
PEPMASS=447.257312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 35.9832; sirius atomic difference: -3C, 4N, -1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004C7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004C7
SCANS=3539
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EXACTMASS=446.25001199
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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PEPMASS=450.321287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 39.0472; buddy atomic difference: 3C, 5H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004C8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004C8
SCANS=3540
ADDUCT=[M+H]+
EXACTMASS=449.31398748
FORMULA=N/A
SPLASH=splash10-06r2-0589800000-2e7037660b246740cb04
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=455.350352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 44.0763; sirius atomic difference: 2C, 8H, 2N, -1O; buddy atomic difference: 7C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004C9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004C9
SCANS=3541
ADDUCT=[M+H]+
EXACTMASS=454.34305199
FORMULA=N/A
SPLASH=splash10-0a4i-0453900000-4ee4c347aeb1a7398139
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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INCHI=N/A
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337.18085	14.0
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351.1178	38.0
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353.1525	14.0
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556.31891	18.0
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558.78479	26.0
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564.74579	27.0
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572.31104	26.0
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574.28644	26.0
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600.26788	13.0
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610.28815	14.0
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616.41742	14.0
623.30066	27.0
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624.30682	14.0
630.82526	27.0
632.32275	17.0
637.33301	43.0
640.23315	16.0
642.95312	19.0
647.18701	22.0
649.42609	21.0
653.29034	19.0
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656.41559	12.0
660.25989	27.0
661.24158	22.0
661.35156	22.0
662.3584	28.0
664.35229	38.0
665.30627	20.0
665.37219	33.0
670.79462	32.0
677.25861	16.0
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680.33588	14.0
680.37097	24.0
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682.34833	15.0
685.33392	30.0
688.39941	36.0
708.36444	12.0
714.40076	18.0
722.39941	136.0
723.36603	21.0
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729.38702	19.0
732.34265	16.0
739.32928	16.0
765.41388	16.0
768.45117	17.0
773.35138	15.0
775.42261	18.0
782.33386	15.0
784.37982	24.0
785.42487	20.0
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796.38062	16.0
812.46735	18.0
823.44214	13.0
830.38788	17.0
833.50513	13.0
835.38879	15.0
837.5412	15.0
898.47534	19.0
1046.79797	11.0
1277.60791	20.0
1515.94043	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004CB
PEPMASS=463.322085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 52.048; sirius atomic difference: 8C, 4H, -3O; buddy atomic difference: 8C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004CB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004CB
SCANS=3543
ADDUCT=[M+H]+
EXACTMASS=462.314784771637
FORMULA=N/A
SPLASH=splash10-052b-1931000000-b8aafab491d14e441ef2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03755	1115.4
77.0382	2639.5
77.03884	4376.5
77.03948	5341.9
77.04012	4824.9
77.04076	3110.8
77.0414	1291.6
79.0502	997.1
79.05087	4529.1
79.05154	2414.3
79.05222	1931.1
79.05289	5187.6
79.05355	17833.7
79.05422	36174.3
79.05489	55087.6
79.05556	53262.8
79.05622	33646.0
79.05688	15383.1
79.05756	3980.0
79.05822	1005.0
81.03264	1234.8
81.03333	3040.2
81.03403	4488.7
81.03471	4541.3
81.03541	3191.2
81.0361	1440.6
81.06725	1372.8
81.06795	3662.9
81.06863	13602.1
81.06933	43328.4
81.07002	77180.7
81.07072	104903.9
81.0714	86201.7
81.0721	51335.6
81.07279	18898.1
81.07349	5011.6
81.07417	1611.4
81.07487	1292.2
83.04823	863.5
83.04895	2434.3
83.04967	3550.4
83.05038	3372.0
83.0511	2118.6
83.08389	1414.4
83.08461	6240.1
83.08533	11685.9
83.08604	16431.0
83.08676	13827.3
83.08748	8306.0
83.0882	3326.8
83.08891	1014.2
85.06328	1235.6
85.06402	3586.2
85.06477	7302.8
85.06551	10709.6
85.06625	9197.4
85.06699	5433.4
85.06774	1744.4
85.06849	574.7
89.89986	1333.5
89.90067	2677.6
89.90148	3380.7
89.90229	2887.5
89.9031	1600.9
91.05074	1078.9
91.05157	1928.3
91.05239	8316.8
91.05322	29337.8
91.05404	55381.8
91.05486	79766.8
91.05569	70760.5
91.05651	43405.6
91.05733	18272.6
91.05816	4909.1
91.05898	1312.3
93.0646	729.6
93.06545	2147.1
93.0663	2495.1
93.06715	5095.9
93.06801	20255.9
93.06886	68069.9
93.06971	124748.7
93.07056	174822.1
93.07141	149153.0
93.07227	90196.9
93.07311	35939.5
93.07397	10182.3
93.07482	3871.9
93.07567	3333.8
93.07652	1452.2
95.04664	962.1
95.04752	2430.3
95.0484	7113.4
95.04928	12146.3
95.05016	14695.0
95.05103	10652.7
95.05192	5855.9
95.0528	1681.1
95.08002	276.4
95.0809	3140.8
95.08178	4135.5
95.08266	7894.2
95.08353	29761.7
95.08442	99558.0
95.0853	183491.1
95.08617	258643.0
95.08705	223042.2
95.08794	135628.1
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95.08969	15801.5
95.09058	5583.3
95.09145	3946.3
95.09233	609.4
97.06196	1213.3
97.06287	2403.3
97.06377	8081.8
97.06467	15455.0
97.06558	22332.0
97.06649	19381.9
97.0674	11526.9
97.06831	4244.1
97.06921	779.5
97.09898	1362.7
97.09988	6194.2
97.10079	12637.5
97.1017	19064.0
97.10261	17567.5
97.10352	10713.7
97.10442	4462.2
97.10533	837.6
97.86492	2501.4
97.86584	3400.5
97.86676	3427.5
97.86768	2606.4
97.8686	1383.9
99.34619	1441.0
99.34713	2636.6
99.34807	3125.7
99.34901	2620.0
99.34995	1509.3
105.06381	1381.9
105.06483	1889.3
105.06586	1910.9
105.06688	7683.3
105.0679	31769.2
105.06892	73381.4
105.06994	118439.4
105.07096	128304.5
105.07198	86665.9
105.07301	44690.6
105.07403	13319.0
105.07505	4521.3
105.07607	3346.1
105.0771	2215.2
105.07819	3473.7
107.04762	1318.7
107.04867	2811.5
107.04971	3670.6
107.05077	3197.2
107.05182	1806.7
107.07908	138.4
107.08013	2714.3
107.08118	2890.2
107.08223	10152.1
107.08328	41250.8
107.08434	110475.0
107.08538	185128.3
107.08643	221162.8
107.08749	160129.5
107.08854	88794.5
107.08958	28139.9
107.09064	9190.2
107.09169	5566.8
107.09274	4493.7
107.0938	2103.7
107.09484	177.8
109.06095	424.1
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109.06311	9031.9
109.06419	16650.8
109.06527	23030.0
109.06635	19039.4
109.06744	11229.2
109.06851	4027.2
109.0696	1163.1
109.09666	908.0
109.09775	3093.5
109.09883	13412.4
109.09991	37669.6
109.10099	63487.0
109.10207	77573.9
109.10315	57164.5
109.10423	32109.4
109.10532	10053.7
109.10639	2963.0
109.10748	1850.0
109.1086	3055.9
109.10968	4612.5
109.11076	608.5
111.03945	170.9
111.04057	2818.3
111.04167	14408.6
111.04279	34455.3
111.04389	56220.8
111.04501	61488.3
111.04611	41819.5
111.04723	21787.9
111.04833	6956.2
111.04945	2542.1
111.05055	1361.3
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111.07744	2933.7
111.07855	10549.3
111.07966	21289.0
111.08077	32368.2
111.08188	31306.6
111.08299	19910.2
111.0841	9266.7
111.08521	2321.7
111.08633	406.2
111.13515	1605.9
111.13627	2926.6
111.13738	3452.1
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111.1396	1372.6
115.0506	1312.2
115.05177	2864.6
115.05294	4552.8
115.05412	5419.6
115.05528	4847.9
115.05645	3153.5
115.05762	1324.6
117.06534	560.3
117.06654	2916.1
117.06774	11584.9
117.06894	23350.4
117.07014	34934.7
117.07134	32065.5
117.07255	19722.3
117.07375	8317.8
117.07495	2058.0
117.07615	591.8
119.07793	678.0
119.07917	2457.5
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119.08163	8987.8
119.08286	34506.7
119.0841	81869.1
119.08533	132982.6
119.08656	147730.2
119.08779	101746.9
119.08903	53726.5
119.09026	16377.9
119.09149	5182.8
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119.09396	1830.6
119.09526	4231.7
120.08763	2369.4
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120.09137	2601.5
120.09262	856.5
120.96111	286.8
120.96237	2351.4
120.96364	9985.6
120.9649	21747.7
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120.96742	34288.9
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120.96995	10610.7
120.97121	3107.5
120.97247	1538.3
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121.06212	2528.9
121.06339	6487.5
121.06464	10463.3
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121.06718	7729.1
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121.0697	1187.9
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121.09869	41543.6
121.09995	86716.8
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121.105	40831.7
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123.0807	28909.6
123.08199	26858.6
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130.5157	2389.7
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130.51994	4623.7
130.52136	3250.2
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131.08316	41525.8
131.08458	73166.1
131.086	97926.9
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133.10779	5458.5
133.10924	2852.3
133.1107	2442.7
133.11221	6817.5
135.07373	995.1
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135.08565	9388.5
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135.11554	42048.0
135.11703	60080.6
135.11852	52268.5
135.12001	31734.1
135.12149	12890.7
135.12299	3345.1
135.12448	912.4
136.08162	1223.7
136.08313	2751.3
136.08463	3605.6
136.08614	3113.3
136.08765	1670.7
137.09149	848.5
137.09302	1951.8
137.09454	4434.2
137.09607	7800.3
137.0976	8641.8
137.09911	5449.6
137.10063	2170.3
137.10216	696.4
139.07034	1305.1
139.0719	7603.2
139.07346	16818.9
139.07501	26651.8
139.07655	26455.1
139.07811	16875.5
139.07967	7990.8
139.08122	2188.2
139.08278	605.7
139.10948	2263.1
139.11104	3384.1
139.11259	3804.9
139.11415	3237.7
139.11571	2017.2
141.06581	1454.8
141.0674	6153.6
141.06898	10981.0
141.07057	14527.7
141.07216	11551.1
141.07376	6798.6
141.07535	2491.3
141.07693	798.4
142.07401	891.7
142.07561	2614.5
142.07722	4079.1
142.07883	4152.7
142.08043	2787.3
142.08203	1050.2
143.07816	483.3
143.07977	2442.2
143.08141	13125.7
143.08302	36329.8
143.08464	61238.8
143.08627	73236.6
143.08789	52752.2
143.08952	29109.1
143.09114	9065.0
143.09276	2583.4
143.09439	1023.6
144.09015	1818.5
144.09178	3302.0
144.09343	4123.9
144.09508	3686.8
144.09671	2262.9
145.0927	3606.3
145.09436	4361.9
145.09602	17357.1
145.09767	65842.6
145.09933	134959.5
145.101	207312.0
145.10265	202346.3
145.10431	129310.6
145.10597	61422.0
145.10762	18061.8
145.10928	6530.3
145.11095	5042.0
145.11259	3060.0
145.11426	2969.0
145.11591	252.9
146.06911	1210.6
146.07079	2733.8
146.07246	3606.3
146.07413	3058.9
146.07581	1536.6
147.07561	70.4
147.0773	3761.0
147.07898	8441.1
147.08067	13035.9
147.08237	12125.5
147.08406	7776.5
147.08575	3771.8
147.08745	873.9
147.11099	6370.3
147.11269	24860.4
147.11438	61023.4
147.11607	99793.0
147.11777	113055.5
147.11946	78664.6
147.12115	41867.9
147.12285	12605.1
147.12454	3697.3
147.12624	1940.8
147.12791	1238.8
149.08916	629.0
149.09088	2165.2
149.09261	8102.1
149.09433	16784.5
149.09605	25754.8
149.09778	25177.4
149.09952	15901.3
149.10124	7234.2
149.10297	1454.9
149.12703	950.7
149.12875	5422.2
149.13048	12358.9
149.1322	19831.9
149.13393	20531.2
149.13567	13286.8
149.13739	6304.8
149.13911	1286.2
151.07004	638.7
151.07179	3935.6
151.07356	8947.4
151.07532	14176.5
151.07707	14606.8
151.07884	9640.5
151.0806	4776.0
151.08237	1535.0
151.10541	1335.9
151.10718	5154.3
151.10893	16424.5
151.1107	29043.9
151.11246	38691.9
151.11423	30530.1
151.11598	17661.4
151.11775	5533.2
151.11951	885.2
153.08719	2131.4
153.08899	4545.4
153.09077	6176.8
153.09258	5820.2
153.09438	3801.6
153.09618	1628.9
153.12492	2193.7
153.12672	4178.4
153.12851	5495.8
153.13031	5325.9
153.13211	3788.4
153.13391	1857.6
154.07285	1543.0
154.07466	3524.8
154.07648	5508.4
154.07829	6121.7
154.08011	4878.3
154.08192	2654.6
154.08372	834.1
155.07706	901.5
155.07889	1927.3
155.08072	8418.6
155.08255	24956.0
155.08438	42517.2
155.08621	53099.8
155.08804	39385.7
155.08987	22038.4
155.09171	6821.3
155.09355	1834.3
155.09538	642.6
156.08966	2455.4
156.09151	5132.4
156.09335	7293.9
156.0952	7417.2
156.09706	5427.3
156.09891	2764.8
156.10075	909.9
157.09317	1452.4
157.09503	5725.4
157.09689	23775.1
157.09877	54940.8
157.10063	88655.3
157.10251	95635.0
157.10437	64411.3
157.10623	33094.4
157.10811	9774.6
157.10997	3253.4
157.11185	2422.0
157.11371	1821.5
159.07465	579.5
159.07654	3797.3
159.07845	8885.5
159.08035	14536.0
159.08224	14936.1
159.08415	9370.9
159.08606	4378.8
159.08797	1208.9
159.1087	1520.3
159.1106	8856.7
159.1125	36213.1
159.11441	78343.5
159.11632	123697.8
159.11821	127275.6
159.12012	83786.5
159.12202	42065.3
159.12393	12915.3
159.12582	4666.8
159.12773	3189.7
159.12964	1844.9
159.13174	2772.3
161.08771	692.3
161.08965	2874.6
161.09158	12675.8
161.09352	28943.8
161.09546	46528.8
161.0974	49238.0
161.09933	32661.8
161.10129	16482.4
161.10323	4806.5
161.10516	1496.9
161.12474	980.3
161.12668	3868.6
161.12862	14002.7
161.13055	27844.7
161.13249	41741.8
161.13443	38699.1
161.13638	23923.9
161.13832	10388.4
161.14026	2636.4
161.1422	873.1
163.07043	2028.3
163.07242	4253.2
163.07439	6157.9
163.07637	6349.8
163.07834	4579.4
163.08032	2107.5
163.106	1212.1
163.10797	5106.0
163.10995	9313.0
163.11192	12453.4
163.11391	9799.8
163.11588	5636.6
163.11786	1786.6
163.14354	2325.5
163.14552	4671.0
163.14749	6667.4
163.14948	6978.2
163.15146	5371.9
163.15343	2942.5
163.15541	1034.6
164.00075	712.7
164.00275	2982.3
164.00473	11069.3
164.00673	20430.3
164.00871	28054.2
164.01071	22725.9
164.0127	13240.3
164.01469	4325.0
164.01669	963.7
165.00945	2601.8
165.01146	4075.3
165.01347	4402.1
165.01547	3356.4
165.01749	1706.8
165.06575	2553.7
165.06776	5127.4
165.06978	6922.7
165.07179	6567.9
165.07381	4326.4
165.07581	1861.4
165.08588	1421.6
165.08789	4651.0
165.08989	8319.7
165.0919	11144.1
165.09392	8594.5
165.09593	4739.1
165.09795	1469.3
165.12209	1065.0
165.1241	2921.9
165.12611	6846.4
165.12813	9020.4
165.13014	7063.1
165.13216	3258.6
165.13417	1409.8
167.07921	853.0
167.08125	4264.3
167.0833	9580.4
167.08534	15254.4
167.0874	15379.3
167.08945	9700.6
167.09149	4421.3
167.09355	840.1
168.08974	2700.1
168.09181	5067.1
168.09387	6485.6
168.09595	5884.1
168.09801	3704.7
168.10008	1509.2
169.09244	1042.7
169.09453	5828.2
169.0966	23941.4
169.09869	49935.0
169.10078	77503.5
169.10286	76604.3
169.10495	49103.4
169.10704	23533.6
169.10913	6554.5
169.11121	1871.2
169.1133	1292.5
171.10619	3218.9
171.10831	3784.2
171.11043	14353.0
171.11255	52180.3
171.11467	101600.4
171.11679	150350.0
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171.12105	86089.6
171.12317	37917.0
171.12529	10677.2
171.12741	3682.7
171.12953	2775.7
171.13165	1152.7
172.11913	1866.5
172.12128	3020.1
172.12341	3543.4
172.12555	3041.5
172.1277	1760.1
173.08923	69.2
173.0914	3303.1
173.09357	7484.9
173.09572	11762.8
173.09789	11934.4
173.10004	8379.8
173.1022	4792.7
173.10435	1089.2
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173.1259	7102.5
173.12805	27712.5
173.13022	55959.1
173.13237	84890.1
173.13454	80699.8
173.1367	50763.1
173.13885	23040.2
173.14102	6458.9
173.14319	2211.2
173.14534	1661.0
175.10461	1038.9
175.10681	2558.5
175.10901	6058.5
175.11121	9827.0
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175.1156	6831.7
175.1178	2853.3
175.12	1065.3
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175.14418	5897.2
175.14638	10977.0
175.14857	15386.8
175.15077	12839.2
175.15297	7360.9
175.15517	2348.5
177.0829	295.2
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177.08737	10745.5
177.0896	17262.8
177.09184	17112.7
177.09407	10898.3
177.09631	5160.8
177.09854	1657.9
179.07863	455.8
179.0809	3682.6
179.08318	7599.7
179.08545	11487.1
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179.09	6589.5
179.09227	2871.7
179.09454	1105.5
179.10364	2707.0
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179.10818	4216.0
179.11046	3211.7
179.11273	1522.0
180.08754	1313.6
180.08983	2929.8
180.09212	4390.3
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180.099	1689.4
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181.09329	2150.3
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181.10716	15947.4
181.10948	4608.3
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182.10788	8011.5
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182.1172	1528.8
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183.12357	41853.6
183.12592	12448.4
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184.12915	3493.1
184.13152	1306.3
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185.0927	5960.1
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185.09987	8459.9
185.10225	3969.9
185.10464	1183.8
185.12112	520.0
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185.1259	20615.1
185.1283	66356.8
185.13068	114672.4
185.13307	149544.8
185.13545	116495.1
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185.14262	7027.9
185.14502	2577.3
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186.13367	995.7
186.13608	2865.0
186.13847	5219.3
186.14088	6401.2
186.1433	5426.2
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187.10573	1703.3
187.10815	5629.6
187.11058	10059.7
187.11301	12621.1
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187.11786	4720.1
187.1203	1401.6
187.1393	1984.6
187.14174	12209.7
187.14417	32924.8
187.14659	55240.1
187.14902	65563.0
187.15144	47683.3
187.15387	26905.2
187.15631	9224.5
187.15874	3024.4
187.16116	989.5
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189.12218	2332.3
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189.12711	8914.4
189.12958	8042.7
189.13203	3737.2
189.13451	1576.4
189.15671	906.9
189.15918	2753.0
189.16165	5582.9
189.16411	7596.2
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189.17152	1967.9
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191.10371	4548.0
191.10622	7180.8
191.10872	7823.4
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191.11624	1043.2
193.09375	818.7
193.09628	4743.7
193.09883	9910.1
193.10138	15117.9
193.10393	14213.8
193.10648	8942.9
193.10901	4159.7
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194.10809	3804.8
194.11066	4135.2
194.11322	3280.2
194.11578	1802.4
195.10442	763.4
195.10699	2025.8
195.10959	9185.1
195.11217	30741.5
195.11476	54602.2
195.11734	73396.4
195.11992	59105.6
195.12251	34968.2
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195.13026	1209.2
196.11922	1544.5
196.12181	3719.5
196.12442	8139.5
196.12703	8623.7
196.12962	4409.6
196.13223	2233.2
196.13484	741.7
197.12045	859.4
197.12308	5607.2
197.1257	26898.2
197.12833	70670.5
197.13095	117737.0
197.13358	138469.8
197.1362	99254.1
197.13882	54766.4
197.14146	17493.0
197.14409	5362.9
197.14671	2415.5
197.14934	1209.9
198.13264	946.5
198.1353	2770.4
198.13794	6665.1
198.14059	9674.9
198.14323	7908.4
198.14587	4345.4
198.14853	1781.2
199.10439	1588.3
199.10704	5861.9
199.10971	10770.6
199.11237	14037.0
199.11504	11496.5
199.11771	6925.0
199.12036	2235.4
199.12303	950.9
199.13612	89.5
199.13878	3200.0
199.14145	16326.9
199.14412	41088.8
199.14677	67874.4
199.14944	77405.1
199.15211	54107.5
199.15479	29011.9
199.15744	8824.5
199.16011	2733.5
199.16278	1771.1
201.11809	920.4
201.12079	2270.3
201.1235	6379.3
201.12621	10771.3
201.12891	12385.1
201.13161	8871.2
201.13432	4838.7
201.13702	1517.4
201.15521	1282.4
201.15791	7547.0
201.16063	14709.0
201.16333	21469.4
201.16603	19124.0
201.16875	11754.4
201.17145	5054.5
201.17416	1410.6
203.10208	2011.2
203.10483	3393.0
203.10757	4108.8
203.11032	3720.1
203.11307	2513.7
203.13783	2029.9
203.14058	4358.6
203.14333	6130.9
203.14606	6068.7
203.1488	4273.9
203.15155	2048.1
205.09335	951.0
205.09613	2935.6
205.09892	5606.3
205.1017	7326.3
205.10449	6899.6
205.10728	4658.5
205.11006	2211.6
205.11563	1886.9
205.11842	3446.6
205.12122	4320.3
205.12399	3671.1
205.12679	1965.0
207.10545	385.4
207.10828	2189.2
207.11111	9274.3
207.11394	18925.0
207.11676	28523.6
207.1196	26680.0
207.12242	16573.5
207.12524	7210.1
207.12807	1585.9
208.11844	1450.6
208.12129	5305.3
208.12413	9328.3
208.12698	10936.7
208.12984	7743.9
208.13268	2831.9
208.13553	925.4
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209.12146	2741.6
209.12433	11943.9
209.1272	39850.0
209.13007	71251.6
209.13293	96798.1
209.1358	79351.5
209.13867	47409.1
209.14154	17751.1
209.14441	5009.2
209.14728	1956.4
209.15015	1930.9
209.15317	7007.5
209.15604	1685.1
210.13205	1140.9
210.13493	2875.0
210.13783	5719.5
210.14072	8786.0
210.14362	7787.3
210.1465	3310.3
210.14938	1267.3
211.10619	2692.5
211.1091	4845.9
211.112	6318.4
211.11491	6474.6
211.11783	5183.2
211.12073	2926.7
211.12364	934.3
211.1351	1286.3
211.13802	5562.8
211.14093	22746.4
211.14383	56121.4
211.14674	92125.2
211.14966	104723.0
211.15257	73316.7
211.15547	39442.8
211.15839	11997.4
211.1613	3458.6
211.16422	1869.8
211.16711	1532.1
212.14572	690.2
212.14865	1994.4
212.15158	5714.5
212.15451	9873.9
212.15744	11911.6
212.16037	8500.4
212.1633	4552.0
212.16623	1631.0
213.1162	763.1
213.11916	1992.8
213.1221	5633.3
213.12505	9769.8
213.12801	12652.4
213.13095	10255.3
213.13391	5309.1
213.13686	1225.7
213.15132	479.7
213.15428	3193.2
213.15723	13073.0
213.16019	27113.8
213.16313	41175.5
213.16609	39256.2
213.16904	24777.4
213.172	11260.5
213.17494	3082.3
213.1779	833.8
215.13414	772.0
215.13715	1975.5
215.14014	4594.8
215.14313	7747.2
215.14612	5552.8
215.14911	3709.4
215.1521	1620.6
215.17307	2352.5
215.17606	4530.5
215.17905	6243.5
215.18204	6448.8
215.18504	4995.9
215.18803	2765.1
215.19102	955.9
217.15353	2070.1
217.15656	3314.5
217.15959	3830.5
217.16263	3290.4
217.16566	1976.9
219.10608	809.7
219.10916	2337.4
219.11223	6309.9
219.11531	10415.1
219.11839	11608.2
219.12146	8040.1
219.12454	4145.8
219.12761	1267.4
221.12221	3265.9
221.12534	14627.9
221.12845	31619.8
221.13158	49907.2
221.13469	50631.5
221.1378	32925.1
221.14093	16225.4
221.14404	4762.3
221.14717	1456.8
222.13646	2364.9
222.1396	4121.5
222.14275	4788.3
222.14589	3954.6
222.14903	2295.3
223.10367	985.9
223.10683	2360.5
223.10999	4113.6
223.11316	5317.4
223.11632	5474.3
223.11948	3189.7
223.12263	1259.7
223.13519	1024.4
223.13835	7377.9
223.14151	27512.7
223.14467	53784.6
223.14784	79956.5
223.151	73473.4
223.15416	45634.4
223.15732	20074.9
223.16049	5439.7
223.16365	1610.3
224.14722	1109.0
224.15041	3033.1
224.15358	4989.8
224.15677	5703.0
224.15994	4736.3
224.16313	2852.1
224.16632	1157.3
225.11798	804.3
225.12119	4515.3
225.12439	9378.3
225.12759	13887.0
225.1308	12185.2
225.134	6854.2
225.13721	2483.2
225.14041	691.9
225.15265	2367.4
225.15585	11994.3
225.15906	27921.4
225.16226	45675.4
225.16547	48329.4
225.16867	31942.0
225.17188	16208.4
225.17508	4750.8
225.17828	1506.7
227.13373	817.4
227.13698	2323.2
227.14023	4502.4
227.14346	7816.6
227.14671	5204.6
227.14996	3158.3
227.15321	1204.1
227.16904	1522.7
227.17229	6566.7
227.17552	13111.7
227.17877	19747.5
227.18202	17988.7
227.18527	11035.2
227.18852	4695.9
227.19177	1136.2
233.1199	57.5
233.12328	2007.8
233.12665	8489.9
233.13002	15601.8
233.13341	20986.9
233.13678	16602.1
233.14015	9686.4
233.14354	3059.2
233.14691	1125.0
233.15018	3649.9
233.15356	4631.5
233.15694	4010.7
233.16031	2269.1
234.13251	1211.7
234.13591	3298.1
234.13931	5495.8
234.1427	6345.3
234.1461	5369.4
234.14951	3385.2
234.15291	1565.4
235.13483	1098.8
235.13824	5747.2
235.14166	20084.7
235.14508	37028.7
235.1485	51616.7
235.15192	43033.2
235.15535	25687.5
235.15877	9513.6
235.16219	2379.3
235.1656	1205.5
236.14687	1108.0
236.1503	3018.5
236.15375	6970.5
236.15718	9230.5
236.16063	7010.6
236.16406	3349.6
236.16751	1411.9
237.1205	1837.1
237.12396	4453.9
237.12743	6394.8
237.13089	5948.2
237.13435	3585.0
237.13782	1490.0
237.14819	105.0
237.15166	2116.6
237.15512	10738.6
237.15858	28118.0
237.16205	47134.6
237.16551	55239.6
237.16898	39018.4
237.17244	21081.1
237.1759	5864.0
237.17937	1101.1
238.01656	1483.4
238.02003	2907.9
238.02353	3562.8
238.02701	2973.8
238.03049	1620.2
238.1629	2186.9
238.1664	4918.7
238.16988	7414.4
238.17337	7910.3
238.17685	6010.9
238.18034	3128.8
238.18382	1109.2
239.13152	63.8
239.13503	2984.2
239.13853	7755.1
239.14204	12738.6
239.14555	12216.0
239.14905	8058.0
239.15256	3576.4
239.15607	1057.8
239.16617	308.1
239.16968	4129.7
239.17319	13802.4
239.1767	23908.7
239.18021	30525.3
239.18372	22745.4
239.18723	12662.2
239.19073	3615.9
239.19424	514.6
240.17664	868.1
240.18018	2951.1
240.1837	5532.2
240.18723	6969.8
240.19077	6192.2
240.19429	3815.5
240.19783	1521.0
241.15047	2415.0
241.15402	4925.4
241.15758	6902.5
241.16112	6772.5
241.16467	4625.9
241.16823	2120.2
241.18599	1778.3
241.18954	3880.0
241.1931	7768.2
241.19666	8683.5
241.2002	4489.2
241.20375	2219.7
241.20731	670.9
246.13528	2062.7
246.13895	3206.4
246.14261	3586.4
246.14627	2943.0
246.14993	1668.3
247.13725	2439.8
247.14095	8430.8
247.14462	14821.8
247.14832	18256.7
247.15199	13425.0
247.15569	7566.6
247.15938	2550.4
247.16306	1074.0
248.14735	2311.6
248.15106	3950.2
248.15477	4929.9
248.15848	4562.6
248.16219	3020.1
248.16589	1254.1
249.11789	1206.9
249.12161	3191.0
249.12535	4959.5
249.12907	5089.2
249.1328	3850.7
249.13654	2958.1
249.14026	3567.7
249.144	197.7
249.15103	1741.3
249.15475	9620.2
249.15849	21945.6
249.16222	35325.7
249.16595	37030.0
249.16968	24464.9
249.17342	12269.0
249.17714	3365.6
249.18088	789.0
250.16167	1606.3
250.16542	3672.3
250.16917	5601.6
250.17293	6016.4
250.17668	4532.8
250.18044	2234.7
251.13274	1597.0
251.13651	4057.1
251.14027	6641.4
251.14406	7553.5
251.14783	6394.6
251.1516	4584.7
251.15538	3654.4
251.16631	1660.9
251.17007	9123.3
251.17384	21111.6
251.17763	34088.7
251.1814	36781.7
251.18518	25044.7
251.18895	13173.0
251.19273	4184.0
251.1965	1492.0
252.18161	1710.9
252.18541	2938.3
252.18921	3423.3
252.19301	2821.8
252.19681	1545.7
253.14919	1663.0
253.15302	3708.0
253.15683	7602.9
253.16066	8517.4
253.16447	4696.1
253.16829	3051.4
253.17212	1934.7
253.18362	1840.3
253.18744	7462.7
253.19127	14179.4
253.19508	20172.1
253.19891	17561.6
253.20273	10700.4
253.20656	4308.4
253.21037	962.4
257.14612	1773.7
257.15002	4130.8
257.15393	5796.6
257.15787	5549.4
257.16177	3715.4
257.16568	1697.6
259.14066	2044.0
259.14462	4616.3
259.14856	6372.5
259.15253	5785.0
259.15649	3366.2
259.16043	1041.2
261.15045	1155.7
261.15445	5050.4
261.15848	11507.5
261.16248	18578.1
261.16647	19697.7
261.17047	12935.8
261.17447	6331.9
261.17847	1381.0
263.13507	1748.8
263.13913	3258.8
263.14319	3898.5
263.14722	3630.5
263.15128	3441.8
263.15533	3750.9
263.15936	407.9
263.16306	337.7
263.16711	2599.5
263.17117	10670.6
263.1752	20831.3
263.17926	30756.2
263.18332	27704.7
263.18738	16896.7
263.19141	7169.4
263.19547	1588.5
265.14655	1178.3
265.15063	2980.7
265.15472	4822.8
265.15881	5504.0
265.16293	5178.9
265.16702	4913.1
265.17111	1430.6
265.17929	957.4
265.18341	4798.7
265.1875	16105.4
265.19159	28645.7
265.19568	38630.6
265.1998	31006.7
265.20389	18136.9
265.20798	6077.9
265.21207	1136.9
266.18976	1109.0
266.19388	2950.4
266.198	5903.6
266.20212	7944.7
266.20624	7362.3
266.21036	4558.2
266.21448	1636.4
267.16458	2163.9
267.16873	4452.7
267.17288	6101.6
267.177	6116.3
267.18115	4945.8
267.1853	3720.6
267.19357	78.1
267.19772	2585.9
267.20187	9491.5
267.20599	18507.4
267.21014	27586.4
267.21429	25889.7
267.21844	16303.0
267.2226	7381.7
267.22672	2029.9
267.23087	413.2
275.16351	208.2
275.16785	2906.7
275.17218	8269.6
275.17651	14138.5
275.18085	16344.2
275.18518	11300.4
275.18951	5828.1
275.19382	1570.6
277.17984	893.2
277.1842	4924.7
277.18857	14176.8
277.19296	24226.2
277.19733	29214.0
277.20172	20856.9
277.20609	11182.3
277.21048	2848.3
277.21484	479.1
279.16858	2683.0
279.173	3478.4
279.1774	4792.7
279.18182	6474.9
279.18625	2437.7
279.19034	761.7
279.19476	2489.5
279.19919	10625.4
279.20361	26247.5
279.20804	43214.4
279.21246	49639.4
279.21689	34957.6
279.22131	18899.9
279.22574	5571.7
279.23016	1088.7
281.17911	2253.0
281.18356	4718.9
281.18805	6934.6
281.1925	7466.2
281.19699	5958.7
281.20145	3487.8
281.20593	1711.9
281.21042	1671.1
281.21487	3225.6
281.21936	5308.8
281.22382	6605.4
281.2283	6301.9
281.23276	4579.8
281.23724	2435.1
283.16171	1697.2
283.16623	3259.2
283.17075	4420.9
283.17526	4597.3
283.17978	3712.4
283.1843	2276.2
283.19336	1380.8
283.19788	3113.4
283.20239	6022.2
283.20691	8377.1
283.21143	5061.8
283.21594	2919.5
283.22046	1104.4
285.20648	1440.5
285.21103	3185.3
285.21561	5860.1
285.22018	7797.3
285.22476	7572.1
285.22931	5278.1
285.23389	2465.1
287.16727	2025.4
287.17191	4491.0
287.17651	6663.7
287.18112	7068.2
287.18573	5397.4
287.19037	2821.1
289.17596	314.4
289.1806	2289.9
289.18527	9338.7
289.18994	18060.4
289.19461	26355.0
289.19928	23360.3
289.20395	14124.8
289.20862	5681.6
289.21326	1313.8
291.19186	813.5
291.19656	3660.8
291.20129	13317.5
291.20599	24068.7
291.21072	32726.1
291.21542	26335.6
291.22015	15335.0
291.22485	5116.9
291.22958	1002.6
293.1821	2042.3
293.18686	3914.7
293.19162	5610.4
293.19638	6191.7
293.20114	4436.3
293.2059	1956.5
293.21066	1584.9
293.21542	5982.6
293.22018	12872.3
293.22495	20264.3
293.22971	19560.5
293.23447	11970.4
293.23923	4925.7
293.24399	1120.8
297.1745	1272.3
297.17935	3538.8
297.1842	5279.0
297.18906	5219.9
297.19391	3537.1
297.19879	1738.4
297.2085	2628.5
297.21335	4580.3
297.21823	5723.7
297.22308	5234.4
297.22794	3416.8
297.23279	1352.4
299.24548	2417.6
299.2504	5395.3
299.25531	7954.5
299.26022	8168.4
299.26514	5794.7
299.27005	2616.4
300.23969	377.4
300.24463	2654.1
300.24957	10989.8
300.25452	24329.4
300.25943	38635.7
300.26437	40745.0
300.26932	27050.9
300.27423	13564.2
300.27917	3550.0
300.28412	648.0
301.18448	2401.8
301.18942	4454.5
301.1944	5828.1
301.19934	5532.2
301.20428	3712.4
301.20926	1568.6
303.1918	886.9
303.19681	4120.2
303.20181	11654.4
303.20682	19689.5
303.21185	23626.2
303.21686	16892.3
303.22186	9030.8
303.22687	2501.9
303.23187	479.3
305.18005	1510.9
305.18512	3296.9
305.19019	4839.4
305.19522	5851.3
305.20029	3517.7
305.20535	1340.6
305.21042	1606.5
305.21545	6057.7
305.22052	12353.2
305.22559	18818.7
305.23065	17462.4
305.23569	10496.6
305.24075	3995.9
305.24582	596.1
306.22443	2182.9
306.22949	4400.4
306.23459	5568.4
306.23965	4841.8
306.24475	2847.4
306.24985	942.0
307.16177	1369.0
307.1669	3318.2
307.172	5333.2
307.17709	3420.3
307.18222	1687.0
307.18732	1518.5
307.19241	6495.1
307.19754	17781.2
307.20264	29841.5
307.20773	34967.1
307.21286	24536.0
307.21796	13046.1
307.22305	3778.5
307.22818	2182.4
307.23328	4702.7
307.2384	7763.2
307.2435	8615.5
307.2486	4350.1
307.25372	1950.9
307.25882	604.2
309.20929	2206.4
309.21445	4525.2
309.2196	6109.6
309.22476	5749.7
309.22992	3785.2
309.23508	1571.6
311.194	1729.8
311.19919	3677.1
311.20441	4609.1
311.20963	3710.3
311.21481	1951.1
311.22003	956.7
311.22522	2259.2
311.23044	5194.5
311.23566	8122.3
311.24084	7482.4
311.24606	3933.9
311.25128	1834.0
315.1947	998.6
315.20001	3106.1
315.20532	5655.5
315.21063	6820.3
315.21594	5653.7
315.22122	3074.2
315.22653	925.5
317.17847	1192.7
317.18381	3134.9
317.18918	5024.0
317.19455	5540.3
317.19989	2796.8
317.20859	1698.7
317.21396	7232.8
317.2193	13546.3
317.22467	18898.9
317.23004	15481.0
317.23538	8978.6
317.24075	3063.4
317.24609	843.7
319.19724	1949.2
319.20264	4622.4
319.20807	6480.8
319.21347	5977.7
319.21887	2575.5
319.22427	548.3
319.22971	2822.7
319.23511	7800.4
319.24051	12960.1
319.24594	14100.0
319.25134	9205.0
319.25674	4218.9
319.26215	851.6
321.20267	787.3
321.20813	4597.6
321.21359	11359.7
321.21906	18522.2
321.22452	19521.0
321.22998	12780.8
321.23544	6088.9
321.24091	1578.3
321.24628	1760.1
321.25174	4368.0
321.2572	4871.3
321.26266	3718.5
321.26813	1873.7
323.1828	901.6
323.18832	2391.9
323.19382	5638.7
323.19934	9182.8
323.20486	8980.2
323.21036	5789.9
323.21588	2792.7
323.22137	2116.9
323.2269	4742.3
323.23242	7774.2
323.23792	9921.6
323.24344	7507.7
323.24896	3887.8
323.25446	1581.6
325.19278	824.5
325.19833	3571.2
325.20389	13458.6
325.20947	28193.2
325.21503	43978.1
325.22058	43675.3
325.22614	27853.7
325.23172	13029.9
325.23727	3465.8
325.24283	1203.0
329.21191	1120.5
329.21759	2988.2
329.22327	4843.2
329.22891	5249.9
329.23459	3956.3
329.24026	1954.0
331.19818	2464.4
331.20389	4249.5
331.20963	4711.5
331.21533	3478.5
331.22104	840.3
331.22678	1445.3
331.23248	5888.7
331.23819	10713.1
331.24393	14134.6
331.24963	10796.1
331.25534	6148.1
331.26108	1888.6
332.22964	918.4
332.23538	2346.8
332.24112	5889.2
332.24686	9633.7
332.25262	10393.0
332.25836	6920.7
332.2641	2654.7
332.26984	881.1
333.20822	2756.9
333.21399	5374.9
333.21976	7318.2
333.22552	6966.6
333.23129	4966.1
333.23706	2166.4
333.24283	2508.6
333.2486	7054.6
333.25439	11741.2
333.26016	14032.6
333.26593	9599.1
333.2717	4634.2
333.27747	462.8
335.19006	2197.4
335.19586	3716.4
335.20169	4249.0
335.20752	3285.0
335.21335	1976.3
335.21915	1998.1
335.22498	5929.9
335.2308	10986.2
335.23663	15503.0
335.24243	13434.8
335.24826	7834.9
335.25409	2691.0
335.25992	1126.9
337.20724	2645.2
337.2131	4474.8
337.21899	4857.6
337.22485	3336.0
337.23074	1449.1
337.2366	1414.2
337.24249	3724.6
337.24835	6462.3
337.25424	7201.2
337.2601	5369.1
337.26599	2529.1
339.21313	1003.7
339.21906	4584.5
339.22498	9521.7
339.2309	14709.4
339.23685	13757.8
339.24277	8297.2
339.24869	3392.8
339.25461	1265.1
349.19995	1964.8
349.20615	6557.7
349.21231	11433.1
349.21851	14238.5
349.2247	10233.8
349.2309	5334.9
349.23709	1964.3
351.21396	1451.8
351.22021	4008.9
351.22644	7691.9
351.2327	10838.6
351.23895	8936.5
351.24518	5212.5
351.25143	1953.1
363.21225	1476.3
363.21881	3664.3
363.22537	8255.2
363.23193	10074.7
363.23853	7192.7
363.24509	3652.1
363.25165	1286.8
367.21066	1375.1
367.21735	3269.1
367.22403	4930.4
367.23068	5223.0
367.23737	3963.1
367.24405	2042.5
375.2149	2020.1
375.2218	3781.0
375.2287	4727.8
375.2356	4183.3
375.24249	2532.5
399.28433	975.7
399.2919	3265.5
399.29947	6080.6
399.30704	7514.3
399.31461	6435.8
399.32217	3685.2
399.32974	1217.0
409.2756	1329.3
409.28348	2851.8
409.29132	3642.0
409.29916	3161.1
409.30704	1864.6
417.29202	1432.8
417.30011	5425.1
417.3082	9620.7
417.31628	11815.1
417.32437	8006.4
417.33246	3659.4
420.185	403.1
420.19318	2309.0
420.20132	9452.9
420.2095	19250.0
420.21768	29294.4
420.22586	27783.4
420.23401	17277.9
420.24219	7640.9
420.25037	1747.4
427.26685	1199.7
427.27524	2388.8
427.2836	7894.4
427.29199	13812.2
427.30035	17768.4
427.30875	13511.0
427.31711	7795.4
427.3255	2497.9
427.33386	658.8
445.26587	1658.5
445.27478	3753.0
445.28369	12302.7
445.2926	37603.0
445.30151	66208.1
445.31042	89291.9
445.31934	72907.9
445.32825	43212.3
445.33719	15523.7
445.3461	3484.6
445.35501	487.2
463.16345	107.7
463.17291	3232.3
463.18237	9762.3
463.19183	16788.3
463.20126	18168.7
463.21072	12515.1
463.22018	6621.6
463.22964	1224.2
463.23163	1071.7
463.24109	5671.3
463.25055	11884.8
463.26001	15277.3
463.26947	13024.4
463.2789	7892.2
463.28836	7224.7
463.29828	19656.8
463.30774	38911.7
463.3172	58279.1
463.32666	54523.8
463.33612	33203.3
463.34558	13359.3
463.35504	2213.6
463.3645	150.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004CC
PEPMASS=467.275407
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 56.0013; sirius atomic difference: 4C, 2H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004CC
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INSTRUMENT_VENDOR=Bruker
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484.14398	19.0
522.00385	38.0
613.35156	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004CD
PEPMASS=469.331855
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 58.0578; sirius atomic difference: 7C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004CD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004CD
SCANS=3545
ADDUCT=[M+H]+
EXACTMASS=468.3245554
FORMULA=N/A
SPLASH=splash10-014i-0453900000-c85429d0d27fbd4d7d50
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004CE
PEPMASS=471.346095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 60.072; sirius atomic difference: 1C, 8H, 4N, -1O; buddy atomic difference: 7C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004CE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004CE
SCANS=3546
ADDUCT=[M+H]+
EXACTMASS=470.33879491
FORMULA=N/A
SPLASH=splash10-00di-0565900000-5a4c3ebdcc531b68a18e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
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PEPMASS=481.279424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 70.0053; sirius atomic difference: 3C, 2H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004CK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004CK
SCANS=3552
ADDUCT=[M+H]+
EXACTMASS=480.27212368
FORMULA=N/A
SPLASH=splash10-00ps-0459600000-c431276a5e804488b0ff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004CL
PEPMASS=481.290358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 70.0163) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004CL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004CL
SCANS=3553
ADDUCT=[M+H]+
EXACTMASS=480.283058
FORMULA=N/A
SPLASH=splash10-05pc-2796100000-306973b31c0466c68db1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004CM
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000004CN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004CN
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004CO
PEPMASS=489.324799
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 78.0507; sirius atomic difference: 2C, 2H, 6N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004CO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004CO
SCANS=3556
ADDUCT=[M+H]+
EXACTMASS=488.31749853
FORMULA=N/A
SPLASH=splash10-000i-0984500000-37a14a15436f674d6239
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004CP
PEPMASS=489.339064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 78.065; sirius atomic difference: 4C, 6H, 4N, -2O; buddy atomic difference: -1C, 6H, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004CP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004CP
SCANS=3557
ADDUCT=[M+H]+
EXACTMASS=488.3317637
FORMULA=N/A
SPLASH=splash10-000i-0463900000-c09e91a5baab248f21cf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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INCHIAUX=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004CU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004CU
SCANS=3562
ADDUCT=[M+H]+
EXACTMASS=528.34451009
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004CX
PEPMASS=551.432983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0287
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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004CX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004CX
SCANS=3565
ADDUCT=[M+H]+
EXACTMASS=550.4256834
FORMULA=N/A
SPLASH=splash10-0592-0950000000-064f2d253f7490c4f8ab
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=micrOTOF-Q
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004CY
PEPMASS=551.424915
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=52.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 140.1508; buddy atomic difference: 17C, 16H, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004CY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004CY
SCANS=3566
ADDUCT=[M+H]+
EXACTMASS=550.41761546
FORMULA=N/A
SPLASH=splash10-0q5d-0931010000-296faa1a95234dc9d588
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=551.426094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=52.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 140.152; sirius atomic difference: 17C, 16H, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004CZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004CZ
SCANS=3567
ADDUCT=[M+H]+
EXACTMASS=550.41879395
FORMULA=N/A
SPLASH=splash10-0cnj-0931000000-ffd6cd3764793618506a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004D0
PEPMASS=552.430997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=52.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 141.1569; sirius atomic difference: 9C, 19H, 1N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004D0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004D0
SCANS=3568
ADDUCT=[M+H]+
EXACTMASS=551.42369696
FORMULA=N/A
SPLASH=splash10-0ab9-0952210000-b8f3e69a9d808ba44626
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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473.3765	100.0
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550.40118	25.0
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550.64435	87.0
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552.31287	18.0
552.42657	295.0
552.6369	24.0
553.4408	150.0
553.65808	12.0
554.44391	42.0
554.50812	24.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004D1
PEPMASS=552.432603
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 141.1585; sirius atomic difference: 13C, 19H, 1N, -3O; buddy atomic difference: 15C, 15H, 3N); spectral match to CCMSLIB00003135590, Spectral Match to .beta.-Cryptoxanthin from NIST14 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004D1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004D1
SCANS=3569
ADDUCT=[M+H]+
EXACTMASS=551.425302591798
FORMULA=N/A
SPLASH=splash10-0ab9-1941100000-aa699c3392bc6fa2c9c8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.06586	5334.3
81.07008	98625.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004D2
PEPMASS=552.43398
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=52.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 141.1599; sirius atomic difference: 13C, 19H, 1N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004D2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004D2
SCANS=3570
ADDUCT=[M+H]+
EXACTMASS=551.42668001
FORMULA=N/A
SPLASH=splash10-0awa-0941110000-4b2c7715ab39270aad23
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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556.41949	22.0
556.54492	20.0
557.42432	20.0
655.46045	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004D3
PEPMASS=552.437865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 141.1638; sirius atomic difference: 13C, 19H, 1N, -3O); spectral match to CCMSLIB00003139071, Spectral Match to .beta.-Cryptoxanthin from NIST14 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004D3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004D3
SCANS=3571
ADDUCT=[M+H]+
EXACTMASS=551.43056455
FORMULA=N/A
SPLASH=splash10-0aba-0941000000-9d739da554b44966ac46
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004D4
PEPMASS=553.438232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 142.1641; sirius atomic difference: 17C, 18H, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004D4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004D4
SCANS=3572
ADDUCT=[M+H]+
EXACTMASS=552.430932421875
FORMULA=N/A
SPLASH=splash10-106s-0942210000-f33a94c39979e1c2c6b2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=553.43866
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 142.1646; sirius atomic difference: 17C, 18H, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004D5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004D5
SCANS=3573
ADDUCT=[M+H]+
EXACTMASS=552.431359667969
FORMULA=N/A
SPLASH=splash10-0pvi-0942110000-492a95f98d31b9552e30
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
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555.36121	48.0
555.45209	332.0
556.45642	46.0
556.50995	44.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004D6
PEPMASS=554.354158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 143.0801) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004D6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004D6
SCANS=3574
ADDUCT=[M+H]+
EXACTMASS=553.346858399163
FORMULA=N/A
SPLASH=splash10-05g0-1719000000-5dc2a111c835929024d1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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145.10637	2238.6
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147.077	1538.6
147.07869	3152.2
147.08038	4264.2
147.08208	4009.7
147.08377	2592.1
147.08546	1049.5
147.11093	1598.0
147.11263	6717.0
147.11432	14828.0
147.11601	23508.5
147.11771	24134.9
147.1194	15425.7
147.12109	7069.9
147.12279	1374.2
149.0899	670.1
149.09163	4988.9
149.09335	12492.5
149.09508	20602.5
149.0968	22258.8
149.09853	14736.8
149.10025	7216.1
149.10199	1558.3
149.12428	733.7
149.12601	2983.7
149.12773	13059.9
149.12946	32943.4
149.13118	54405.8
149.13292	62139.0
149.13464	43473.8
149.13637	23193.2
149.13809	6963.1
149.13982	2179.8
149.14154	1536.7
151.1035	1080.5
151.10527	4974.9
151.10703	21435.2
151.1088	48316.0
151.11055	77428.8
151.1123	82018.5
151.11407	54714.4
151.11583	27948.8
151.1176	8444.5
151.11935	2823.6
151.12112	1725.1
151.14246	843.2
151.14423	2610.1
151.14598	6388.0
151.14775	9176.2
151.14951	7767.5
151.15128	3582.0
151.15303	1434.6
153.08365	737.5
153.08545	1810.2
153.08723	6193.1
153.08904	11809.6
153.09084	17117.5
153.09264	15312.1
153.09442	9347.2
153.09622	3687.6
153.09802	651.2
153.12076	8916.4
153.12256	35512.6
153.12434	81906.0
153.12614	131861.7
153.12794	143240.3
153.12975	97284.1
153.13153	50607.4
153.13333	15446.5
153.13513	4846.8
153.13693	2580.4
153.13872	831.2
155.06522	718.5
155.06705	2147.2
155.06888	3768.5
155.07071	4402.8
155.07254	3549.6
155.07437	1893.7
155.0762	530.3
155.09848	1218.2
155.10031	1792.3
155.10214	6241.6
155.10397	13699.2
155.1058	21727.2
155.10764	22284.5
155.10947	14141.9
155.11131	6477.6
155.11314	1138.9
155.13847	1282.2
155.1403	1985.2
155.14214	2341.2
155.14397	2072.2
155.1458	1310.8
157.08044	889.9
157.08231	2228.5
157.08417	3430.4
157.08604	3696.4
157.08791	2852.8
157.08977	1508.1
158.7608	609.6
158.76271	1875.5
158.7646	3234.6
158.76649	3662.8
158.7684	2769.7
158.77029	1268.7
158.81583	1513.6
158.81773	3223.1
158.81963	5065.1
158.82152	6017.2
158.82343	6835.3
158.82532	3424.4
158.82721	1522.2
159.07423	866.5
159.07614	2492.9
159.07805	5858.4
159.07996	9196.6
159.08185	8521.5
159.08376	4104.2
159.08566	1853.0
159.08755	558.4
159.1104	1269.0
159.11229	3399.6
159.1142	7521.6
159.1161	11769.8
159.11801	11230.6
159.1199	7005.3
159.12181	2397.4
159.12372	720.6
161.08868	943.1
161.09062	3760.8
161.09256	10375.2
161.0945	17446.3
161.09644	20286.8
161.09837	14046.8
161.10031	7213.6
161.10226	1704.0
161.12593	1325.0
161.12787	5423.5
161.12981	11759.2
161.13174	18611.2
161.1337	18851.2
161.13564	12015.1
161.13757	5601.5
161.13951	992.2
163.03128	902.8
163.03325	2266.3
163.03523	6971.9
163.0372	11969.2
163.03917	15524.2
163.04115	12055.9
163.04312	6821.1
163.0451	1806.7
163.07077	1690.2
163.07274	3360.6
163.07471	4556.7
163.07669	4435.7
163.07866	3119.8
163.08064	1529.4
163.10631	1583.1
163.10829	5520.2
163.11026	9822.7
163.11224	11839.3
163.11421	8435.8
163.11618	4610.0
163.11816	1295.5
163.14174	3819.8
163.14372	13211.7
163.14569	23690.4
163.14767	32365.9
163.14964	27145.5
163.15163	16358.8
163.15359	6375.9
163.15558	1399.8
164.03864	1666.9
164.04062	2781.1
164.04262	3031.1
164.0446	2201.2
164.0466	921.3
165.08347	5911.9
165.08548	24036.7
165.08749	60107.6
165.08949	99147.2
165.09151	113441.1
165.09352	79227.4
165.09554	42360.6
165.09755	12515.1
165.09955	3499.5
165.10156	2157.0
165.10358	1839.1
165.1057	3271.9
165.1218	1294.1
165.12379	2537.7
165.12581	3656.3
165.12782	3848.2
165.12984	2854.1
165.13185	1368.0
165.158	743.7
165.16002	2271.2
165.16203	3953.5
165.16405	4591.6
165.16606	3692.0
165.16808	1969.9
165.17009	590.4
166.08162	661.6
166.08365	1910.1
166.08568	2875.9
166.08771	2758.5
166.08974	1650.9
167.09897	2704.9
167.10101	13348.3
167.10307	33918.7
167.10512	56361.0
167.10716	65351.4
167.10921	46380.1
167.11125	25409.9
167.11331	7685.7
167.11536	2000.0
167.1174	1377.9
167.13606	1316.7
167.13811	6095.1
167.14015	13501.9
167.1422	21851.7
167.14426	23177.0
167.1463	15092.9
167.14835	7195.1
167.15041	1412.8
169.11398	835.4
169.11607	4757.2
169.11815	16227.2
169.12024	28913.5
169.12233	38785.4
169.1244	30943.9
169.1265	18117.0
169.12859	6112.5
169.13066	1167.4
171.0956	1855.8
171.09772	7599.3
171.09984	13434.5
171.10196	16538.1
171.10408	12162.4
171.1062	6892.6
171.10832	2182.4
171.11044	1297.2
171.12932	705.3
171.13145	5369.2
171.13358	18642.8
171.1357	32988.3
171.13782	43926.3
171.13994	34705.7
171.14206	20385.7
171.14418	7020.2
171.1463	1827.4
173.11232	971.2
173.11447	2738.7
173.11664	4835.2
173.11879	5788.6
173.12096	4270.0
173.12312	1501.4
173.12527	875.1
173.12744	4682.8
173.12959	10633.0
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173.13391	16631.0
173.13608	10566.7
173.13823	4797.9
173.1404	1344.5
175.1033	911.1
175.1055	2539.8
175.1077	6664.1
175.10989	10901.0
175.11209	12198.6
175.11429	8603.4
175.11649	4656.6
175.11868	1575.7
175.14076	1794.4
175.14296	7895.5
175.14516	16173.3
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175.15175	14770.6
175.15395	6483.2
175.15614	1384.0
177.08223	817.7
177.08447	3989.3
177.0867	12817.5
177.08894	23084.5
177.09117	31776.5
177.09341	26632.5
177.09564	15876.8
177.09787	5741.5
177.10011	956.3
177.11989	1144.0
177.12213	3237.1
177.12436	6932.0
177.1266	10480.6
177.12883	9662.2
177.13107	5882.3
177.1333	2256.0
177.13554	807.9
177.15547	1168.6
177.15771	6375.7
177.15994	16614.2
177.16219	27592.7
177.16441	31366.9
177.16666	21607.4
177.16888	11255.7
177.17113	2920.5
177.17336	323.2
179.09628	936.2
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179.10536	64897.6
179.10764	65449.5
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181.12024	10031.0
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181.12486	8675.0
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183.09367	1876.5
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183.10072	23803.9
183.10307	21076.3
183.10541	12787.7
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183.11011	1128.5
187.10773	1213.4
187.11015	2256.6
187.11258	2644.0
187.11501	2096.7
187.11743	1068.6
187.13928	883.1
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187.14413	5961.0
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187.15141	7564.2
187.15384	2792.8
187.15627	939.9
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189.12358	2556.5
189.12605	3945.4
189.12851	4325.4
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189.15564	504.9
189.15811	4110.0
189.16058	9116.9
189.16304	14343.7
189.16551	14069.9
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189.17291	1032.2
191.09665	89.5
191.09915	2828.7
191.10165	8919.9
191.10416	15424.2
191.10666	19062.1
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191.13712	1762.4
191.13962	3358.2
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191.14462	3879.4
191.14714	2394.6
191.14964	886.8
191.1747	1626.2
191.1772	2820.7
191.17972	3287.5
191.18222	2676.1
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193.11244	442.9
193.11499	2442.6
193.11752	8162.9
193.12007	15093.0
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193.12772	10388.6
193.13025	3673.7
193.1328	174.9
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195.09608	18802.4
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195.10126	43033.9
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195.10643	19821.3
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195.13522	3376.8
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195.14555	1192.1
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195.17917	3972.9
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197.11188	9765.6
197.1145	18601.4
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197.13025	4646.3
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197.1355	5021.2
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201.10503	6197.8
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201.11044	24520.1
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201.11856	9160.2
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201.16179	9182.9
201.16451	9724.2
201.16721	6098.9
201.16991	2571.7
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203.17609	7016.1
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203.18707	2075.2
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207.13519	4443.2
207.13802	5579.0
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207.1465	1530.2
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207.17477	3278.5
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211.14714	8221.1
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211.15295	5721.5
211.15587	2706.3
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215.13913	1812.0
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215.19	1045.8
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217.15189	1105.8
217.15492	2321.6
217.15796	2942.1
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219.14073	3028.5
219.14381	1774.4
219.16534	1203.1
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219.17149	4099.8
219.17458	4405.8
219.17764	3355.2
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219.19824	383.5
219.20132	4846.3
219.20441	15616.1
219.20747	26867.4
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221.19757	1468.2
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223.16649	2468.1
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223.17282	2702.8
223.17598	1710.4
223.1981	1517.9
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223.2076	2407.8
223.21075	1222.7
229.14812	1055.0
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229.15799	10599.5
229.16127	9061.2
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233.14999	3406.6
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233.15674	2999.7
233.16013	1535.4
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237.1918	1093.3
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237.21228	5663.6
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237.22614	12990.6
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253.22655	1346.3
257.21222	907.3
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261.21338	10153.3
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261.22137	24074.4
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261.22937	11192.2
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267.2189	13494.6
267.22305	4722.0
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271.23602	3296.9
271.24026	1460.8
275.22214	1821.1
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277.20782	3257.4
277.21219	5149.1
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277.22095	7201.1
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277.22971	1253.9
277.23846	1443.5
277.24283	6560.1
277.24722	12649.7
277.25159	18376.2
277.25595	15366.3
277.26035	8837.8
277.26471	3051.9
277.2691	600.5
279.21387	1112.6
279.21829	6713.0
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279.22714	37899.8
279.23157	49273.9
279.23599	38095.2
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279.24924	1537.2
285.20157	2012.7
285.20615	7759.1
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285.21985	79574.8
285.22443	72436.0
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285.23355	19047.2
285.23813	4912.9
285.24268	1450.3
291.22321	1621.3
291.22794	2888.1
291.23264	3379.5
291.23734	2689.7
291.24207	1364.0
293.2316	982.8
293.23636	2850.0
293.24112	6719.5
293.24588	9905.3
293.25064	8437.7
293.2554	3766.7
293.26016	1451.1
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295.25089	6298.3
295.25568	13490.0
295.2605	21192.2
295.26532	21086.2
295.27011	13463.0
295.27493	6445.5
295.27972	1695.4
297.22379	855.9
297.22864	2563.7
297.23352	6626.7
297.23837	10976.4
297.24323	12065.6
297.24808	8082.0
297.25296	3979.6
297.25781	1224.2
303.20126	1684.7
303.20627	2940.4
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526.19214	1530.2
526.20355	2788.6
526.21503	3234.6
526.2265	2565.0
526.23792	1321.9
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004D7
SCANS=3575
ADDUCT=[M+H]+
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004D8
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 156.1437; sirius atomic difference: 17C, 16H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004D8
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SCANS=3576
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004D9
PEPMASS=568.404419
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 157.1303; sirius atomic difference: 12C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004D9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004D9
SCANS=3577
ADDUCT=[M+H]+
EXACTMASS=567.39711895
FORMULA=N/A
SPLASH=splash10-014i-1942110000-da6d22c61af4a7c8dd4c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=36.3684
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004DB
PEPMASS=568.425966
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 157.1519; sirius atomic difference: 9C, 15H, 7N, -4O; buddy atomic difference: 15C, 15H, 3N, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004DB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004DB
SCANS=3579
ADDUCT=[M+H]+
EXACTMASS=567.41866645
FORMULA=N/A
SPLASH=splash10-014i-0964360000-c2cf52bf0cd640ef1e95
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1945.51294	20.0
1951.65649	20.0
1957.17627	20.0
1961.55896	20.0
1984.24573	20.0
1988.87134	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004DC
PEPMASS=568.427947
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 157.1538; sirius atomic difference: 17C, 17H, -4O; buddy atomic difference: 15C, 15H, 3N, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004DC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004DC
SCANS=3580
ADDUCT=[M+H]+
EXACTMASS=567.42064702089
FORMULA=N/A
SPLASH=splash10-00kk-1931000000-23d148b9ee7f3cd87e86
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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375.2496	5329.6
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402.27798	8978.3
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420.27182	3356.9
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420.3045	40738.7
420.31268	27079.8
420.32086	13108.5
420.32904	3886.2
429.29865	6016.9
429.3071	11812.7
429.31552	15294.8
429.32397	13921.5
429.3324	8598.4
430.28796	4375.4
430.29642	22521.1
430.30487	75690.7
430.31335	138579.2
430.32181	193858.8
430.33029	164241.7
430.33875	98512.0
430.34723	37704.5
430.35568	8122.2
430.36417	1329.2
458.33438	9825.5
458.34369	17191.9
458.353	20663.7
458.3623	17629.3
458.37161	10445.7
476.31775	4806.1
476.32761	12810.1
476.33746	50060.4
476.34732	123245.7
476.35721	202685.0
476.36707	231220.3
476.37692	160987.6
476.38678	84990.6
476.39664	24142.2
476.40652	5976.7
532.74109	7028.9
532.75275	12411.0
532.7644	14665.6
532.77612	11717.3
532.78778	5607.7
568.38531	40366.7
568.39819	137397.6
568.41101	249035.5
568.42389	354443.9
568.43677	332672.8
568.44958	223432.3
568.46246	119308.5
568.47534	44459.8
568.48816	6135.6
568.54419	1341.5
568.55707	21606.5
568.56995	19592.7
568.58276	13153.7
568.59564	6159.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004DD
PEPMASS=568.428063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 157.154; sirius atomic difference: 17C, 17H, -4O; buddy atomic difference: 15C, 15H, 3N, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004DD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004DD
SCANS=3581
ADDUCT=[M+H]+
EXACTMASS=567.42076318
FORMULA=N/A
SPLASH=splash10-0aos-0941000000-3251f3f16f63bc6d9339
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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443.33051	159.0
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535.39679	128.0
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551.42828	172.0
552.50769	81.0
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567.42676	137.0
568.42773	9065.0
569.32501	106.0
569.43353	4156.0
570.43292	807.0
571.47308	358.0
572.47711	82.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004DE
PEPMASS=568.434413
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 157.1603; sirius atomic difference: 17C, 17H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004DE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004DE
SCANS=3582
ADDUCT=[M+H]+
EXACTMASS=567.427113
FORMULA=N/A
SPLASH=splash10-0aba-0941000000-c51f8e4ca10de0d8e673
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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568.43463	7023.0
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570.43903	584.0
571.44318	79.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004DF
PEPMASS=568.427155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 157.1531; sirius atomic difference: 17C, 17H, -4O; buddy atomic difference: 15C, 15H, 3N, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004DF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004DF
SCANS=3583
ADDUCT=[M+H]+
EXACTMASS=567.419854541016
FORMULA=N/A
SPLASH=splash10-016r-1963220000-99bce7bffdb6b22e11a7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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201.12604	115.1
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201.31805	18.4
201.34225	27.4
201.35942	5.5
201.4984	62.8
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204.1463	58.7
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207.11166	83.6
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214.41243	34.2
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223.14795	492.1
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224.11847	55.1
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228.18378	128.0
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237.07471	93.5
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553.38336	80.7
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568.25824	66.1
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568.56366	168.7
568.65033	41.3
569.13965	18.4
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570.11395	34.2
572.2417	47.1
577.04846	22.2
584.24615	30.3
687.91284	16.0
722.26593	11.3
820.55347	72.5
824.83044	10.1
957.44092	14.6
967.55072	6.1
END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=52.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 157.1542; buddy atomic difference: 15C, 15H, 3N, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004DG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004DG
SCANS=3584
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-01ba-0931110000-d9705a0d018aa5e7260c
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004DH
PEPMASS=573.327783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 162.0537) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004DH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004DH
SCANS=3585
ADDUCT=[M+H]+
EXACTMASS=572.3204826900001
FORMULA=N/A
SPLASH=splash10-05dr-0789480000-3eba9df7c49a219cf878
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004DI
PEPMASS=575.305766
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 164.0317) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004DI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004DI
SCANS=3586
ADDUCT=[M+H]+
EXACTMASS=574.29846585
FORMULA=N/A
SPLASH=splash10-004r-0587590000-ee447c0db8422308598f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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INCHI=N/A
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END IONS

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460.33606	84.0
467.31906	59.0
471.31927	52.0
476.35178	89.0
480.341	54.0
490.37985	483.0
491.38605	147.0
494.39584	52.0
503.39798	61.0
507.40216	61.0
511.3848	53.0
521.4436	78.0
526.3797	88.0
527.27612	60.0
527.37781	80.0
531.43066	55.0
535.39276	144.0
566.41492	68.0
579.427	63.0
582.43384	303.0
583.37555	58.0
583.45392	209.0
584.41559	86.0
585.46143	101.0
1815.45447	57.0
1853.71667	54.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004DO
PEPMASS=582.443108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 171.169; sirius atomic difference: 10C, 17H, 7N, -4O; buddy atomic difference: 16C, 17H, 3N, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004DO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004DO
SCANS=3592
ADDUCT=[M+H]+
EXACTMASS=581.435807890702
FORMULA=N/A
SPLASH=splash10-0a4j-1940000000-3b2fe43b8b60a012a1c3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004DP
PEPMASS=583.406067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.6681
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 172.132; sirius atomic difference: 12C, 16H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004DP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004DP
SCANS=3593
ADDUCT=[M+H]+
EXACTMASS=582.39876689
FORMULA=N/A
SPLASH=splash10-05mk-0960000000-810615c5f31ac141b901
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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272.15152	111.0
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275.16031	119.0
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276.18719	169.0
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279.21445	189.0
282.19821	159.0
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287.19592	217.0
288.1868	179.0
289.19812	262.0
290.20325	125.0
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297.15756	104.0
297.21582	184.0
300.18832	84.0
301.18787	97.0
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353.22644	78.0
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365.23468	90.0
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387.2785	84.0
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395.27509	91.0
403.29648	314.0
404.30145	91.0
410.25763	80.0
413.27316	107.0
427.29858	78.0
450.31931	98.0
461.27249	99.0
473.34195	87.0
503.34909	168.0
507.34338	82.0
509.33459	93.0
513.32349	96.0
527.36029	147.0
547.3952	89.0
558.01935	607.0
565.39691	208.0
566.39685	123.0
583.41418	515.0
584.4223	356.0
585.40631	157.0
586.04303	286.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004DQ
PEPMASS=583.415013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 172.1409) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004DQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004DQ
SCANS=3594
ADDUCT=[M+H]+
EXACTMASS=582.407713485819
FORMULA=N/A
SPLASH=splash10-060r-1930000000-0f55eba437b54cbbf206
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004DR
PEPMASS=583.411804
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.3412
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 172.1377; sirius atomic difference: 12C, 16H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004DR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004DR
SCANS=3595
ADDUCT=[M+H]+
EXACTMASS=582.4045042
FORMULA=N/A
SPLASH=splash10-0532-1941010000-474e5b576ce489ad1441
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=583.412598
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.3413
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 172.1385) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004DS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004DS
SCANS=3596
ADDUCT=[M+H]+
EXACTMASS=582.40529766
FORMULA=N/A
SPLASH=splash10-0089-0972120000-af1c967be26e95fef584
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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END IONS

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COLLISION_ENERGY=28.3414
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 172.1401) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004DV
SCANS=3599
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EXACTMASS=582.40694561
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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BEGIN IONS
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BEGIN IONS
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END IONS

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COLLISION_ENERGY=37.0
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SEQ=*..*
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NAME=Candidate bile acid C23_tetrahydroxy (delta mass 181.0928) [M+H]+
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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FORMULA=N/A
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END IONS

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PEPMASS=592.367981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 181.0939) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004DZ
SCANS=3603
ADDUCT=[M+H]+
EXACTMASS=591.36068139
FORMULA=N/A
SPLASH=splash10-0007-0576590000-7d27c6f271c6bd09eed5
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
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PEPMASS=595.393819
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 184.1197; sirius atomic difference: 8C, 16H, 4N, -1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004E0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004E0
SCANS=3604
ADDUCT=[M+H]+
EXACTMASS=594.3865187
FORMULA=N/A
SPLASH=splash10-0002-0476490000-344a3792e4a518e090d0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004E2
PEPMASS=603.337979
CHARGE=1
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004E2
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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CHARGE=1
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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 192.1311) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004E3
SCANS=3607
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
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BEGIN IONS
TITLE=GNPS2LIB000000004E5
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END IONS

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COLLISION_ENERGY=38.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 202.1367; sirius atomic difference: 9C, 18H, 2N, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004E6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004E6
SCANS=3610
ADDUCT=[M+H]+
EXACTMASS=612.40345832
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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SEQ=*..*
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NAME=Candidate bile acid C23_tetrahydroxy (delta mass 202.1502; sirius atomic difference: 18C, 18H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004E7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004E7
SCANS=3611
ADDUCT=[M+H]+
EXACTMASS=612.41695537
FORMULA=N/A
SPLASH=splash10-00r2-0941000000-e0c93b5d652bce848d4d
MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004E8
PEPMASS=623.427764
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 212.1537; sirius atomic difference: 14C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004E8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004E8
SCANS=3612
ADDUCT=[M+H]+
EXACTMASS=622.42046359
FORMULA=N/A
SPLASH=splash10-00di-0696637000-9dc7faeffe65ad906fad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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COLLISION_ENERGY=38.0
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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 212.1545; sirius atomic difference: 10C, 20H, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004E9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004E9
SCANS=3613
ADDUCT=[M+H]+
EXACTMASS=622.42133831
FORMULA=N/A
SPLASH=splash10-00di-0888749000-6b2b72341612b05d383b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 213.7259; sirius atomic difference: -1C, -8H, 2Br, 2N, -1O, 2S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004EA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004EA
SCANS=3614
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-000i-1392000000-421166fd5800a6f793bb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004EB
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 213.7259) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004EB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004EB
SCANS=3615
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-00di-2293000000-9cf51c8f96deeb6d9280
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=627.371216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 216.0971) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004EC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004EC
SCANS=3616
ADDUCT=[M+H]+
EXACTMASS=626.3639156300001
FORMULA=N/A
SPLASH=splash10-02ds-0696635000-f7ee831a407d3eeb4238
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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447.51929	40.0
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803.44287	84.0
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813.38586	20.0
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843.42584	116.0
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885.49146	152.0
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896.92828	20.0
908.49841	48.0
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987.31311	180.0
991.35895	20.0
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1836.05481	20.0
1844.23352	144.0
1864.05151	20.0
1962.59802	20.0
1967.00427	20.0
1972.51025	20.0
1996.75122	20.0
1998.35071	20.0
END IONS

BEGIN IONS
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PEPMASS=640.35449
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 229.0804) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ED
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ED
SCANS=3617
ADDUCT=[M+H]+
EXACTMASS=639.347189673961
FORMULA=N/A
SPLASH=splash10-05g0-1719000000-aa997f87eaca58dda1a1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.28349	869.1
53.28386	1594.2
53.28423	1896.4
53.2846	1548.9
53.28497	795.0
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53.9089	1472.2
53.90928	1900.0
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54.1688	1559.6
54.16918	884.4
57.06905	988.2
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57.06986	3573.9
57.07027	3580.1
57.07068	2483.0
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67.05262	1137.0
67.05314	2769.0
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67.05418	5606.2
67.0547	4807.8
67.05522	2880.4
67.05574	1109.4
69.03214	1583.4
69.03268	3649.7
69.03323	5362.2
69.03377	5451.7
69.03431	3931.7
69.03486	1974.3
69.0354	668.9
69.06714	877.8
69.06768	2371.1
69.06823	6341.4
69.06877	18023.7
69.06931	32261.1
69.06986	44666.9
69.0704	37580.7
69.07095	22077.3
69.0715	7539.8
69.07204	431.6
71.04778	514.5
71.04836	1821.5
71.04892	3191.0
71.04949	3547.7
71.05006	2658.0
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71.08414	1133.3
71.08471	2184.3
71.08528	2855.6
71.08585	2690.6
71.08642	1796.4
71.08698	761.0
73.02682	774.0
73.02741	1852.0
73.02801	2793.4
73.02859	2937.0
73.02919	2150.1
73.02978	1020.9
74.20483	817.4
74.20544	1636.4
74.20605	2010.7
74.20665	1661.2
74.20725	851.0
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74.95481	2134.3
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74.95604	1781.0
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81.03366	4205.9
81.03435	3241.9
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81.06548	2354.4
81.0663	2532.4
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81.06907	51803.4
81.06976	70334.1
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81.07114	33286.9
81.07184	10785.4
81.07253	1372.2
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81.34442	1724.8
81.34512	2312.0
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81.3465	1531.7
82.56851	1208.1
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82.56993	2077.9
82.57065	1665.1
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83.04795	1597.9
83.04867	2802.5
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83.0501	2226.4
83.05082	939.1
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83.08528	12613.7
83.086	10784.0
83.08672	6299.8
83.08743	2092.9
83.08815	970.6
83.91589	953.1
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83.91734	2090.6
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83.9188	1205.4
85.02474	1209.1
85.02548	3139.1
85.02623	8213.4
85.02697	20938.7
85.02772	35026.7
85.02846	44086.8
85.02921	33340.5
85.02995	18881.8
85.03069	5048.2
85.03143	40.7
85.06241	714.5
85.06316	2340.6
85.0639	4469.1
85.06464	5769.3
85.06538	5297.5
85.06613	3431.5
85.06687	1507.1
85.32786	987.3
85.32861	1872.5
85.32935	2313.9
85.33009	1955.6
85.33084	1032.2
87.00544	1248.2
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87.00697	4817.9
87.00774	5386.6
87.00851	4294.6
87.00928	2366.1
87.01006	819.7
93.06649	1316.9
93.06734	4955.0
93.06819	15135.1
93.06905	26249.5
93.06989	34034.1
93.07075	25926.1
93.0716	14689.2
93.07245	3899.7
93.0733	185.2
95.04601	704.8
95.04688	2454.4
95.04776	6916.4
95.04864	10602.2
95.04952	9945.0
95.0504	5953.8
95.05128	2427.0
95.05215	869.7
95.08041	1490.1
95.08129	2294.6
95.08218	5973.1
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95.08393	45502.4
95.08481	73948.5
95.08569	83795.6
95.08657	58152.1
95.08745	30450.8
95.08833	7953.8
95.08921	1371.2
97.02523	1691.2
97.02614	5419.3
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97.02886	12844.3
97.02976	7513.2
97.03067	2490.1
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97.06149	1002.1
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97.09868	2790.7
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97.1014	12596.5
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99.04445	9885.4
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99.08091	4923.7
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101.51132	1253.5
101.51229	2018.3
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103.0373	5852.7
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103.04127	2665.4
103.04226	1040.8
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105.01723	20635.9
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105.02132	2665.4
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105.06924	7850.8
105.07025	9378.5
105.07127	6339.3
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106.58249	1162.1
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109.0288	14889.8
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137.13542	16036.0
137.13695	4778.0
137.13846	570.5
139.1069	1847.6
139.10846	5234.0
139.11002	9478.9
139.11156	12801.2
139.11311	10229.8
139.11467	5891.3
139.11623	1993.8
139.11778	691.0
143.06332	1763.0
143.06494	4256.2
143.06657	13754.4
143.06819	26869.8
143.06981	39899.1
143.07144	36883.0
143.07306	22481.3
143.07468	9265.8
143.07631	1471.6
143.10204	1594.1
143.10367	3550.3
143.10529	6719.0
143.1069	5981.4
143.10854	4685.1
143.11015	2528.0
143.11177	823.3
145.04344	1357.7
145.04509	2799.3
145.04675	7317.9
145.04842	12177.8
145.05006	13294.1
145.05173	8888.2
145.05338	4447.4
145.05504	1655.8
145.09645	1920.7
145.09811	4175.0
145.09978	8369.7
145.10143	9414.8
145.10309	4934.0
145.10474	2541.9
145.1064	847.3
147.11084	2004.8
147.11253	8592.4
147.11423	17493.1
147.11592	26691.8
147.11761	25555.3
147.11931	16137.5
147.121	7359.7
147.12268	2012.8
147.12437	606.6
149.08987	1248.1
149.0916	2827.7
149.09332	7680.1
149.09506	12994.4
149.09679	14685.5
149.09851	10092.3
149.10023	5270.2
149.10196	1319.2
149.12602	1888.0
149.12775	8584.7
149.12949	18846.1
149.13121	29841.9
149.13293	30796.4
149.13466	20225.6
149.13638	9947.1
149.13811	2763.4
149.13985	631.0
151.10376	501.9
151.10551	5062.7
151.10727	19568.8
151.10904	39923.0
151.11079	61445.5
151.11256	60497.2
151.11432	38887.7
151.11609	18628.3
151.11784	5033.5
151.1196	1152.6
151.14426	1351.5
151.14603	2624.5
151.14778	3405.1
151.14954	3164.8
151.15131	2084.0
151.15306	885.9
153.08502	1714.7
153.08682	4661.6
153.08862	8953.1
153.09041	12958.2
153.09221	11687.8
153.09401	7230.7
153.09579	2925.7
153.0976	1011.4
153.11565	1794.4
153.11745	2815.6
153.11925	3653.2
153.12105	10768.3
153.12283	37000.0
153.12463	75237.2
153.12643	115498.0
153.12823	113688.3
153.13002	72514.2
153.13182	34071.9
153.13362	8749.9
153.13542	2148.2
153.13721	1749.7
155.10187	1702.6
155.1037	3612.4
155.10553	5158.4
155.10736	5249.6
155.10919	3833.7
155.11102	1914.4
156.84552	1109.0
156.84738	2117.3
156.84926	2635.8
156.85112	2332.9
156.85298	1446.9
157.11595	695.3
157.11781	2257.9
157.11967	4369.0
157.12155	5824.6
157.12341	5573.2
157.12529	3804.5
157.12715	1792.3
158.80447	719.7
158.80638	1967.7
158.80827	3777.2
158.81017	5061.6
158.81207	4811.4
158.81396	3132.6
158.81587	1216.9
159.02292	1658.4
159.02483	4220.8
159.02673	8395.9
159.02863	12001.9
159.03053	10125.0
159.03244	6045.8
159.03433	1946.5
159.03624	702.2
159.07428	990.7
159.07619	2154.1
159.07808	3503.8
159.07999	4210.8
159.08189	3633.9
159.08379	2093.1
159.08569	656.3
159.11234	1532.2
159.11424	3273.6
159.11613	4684.7
159.11804	4756.8
159.11995	3422.0
159.12184	1644.6
161.08884	1167.1
161.09077	2518.7
161.09271	6642.1
161.09465	11059.3
161.09659	12328.0
161.09853	8455.6
161.10046	4358.4
161.1024	1294.7
161.12567	1229.4
161.12761	4576.4
161.12956	9257.8
161.1315	14156.2
161.13344	13861.1
161.13538	8609.7
161.13731	3728.1
161.13925	1440.7
163.10437	801.5
163.10635	2115.4
163.10832	4357.6
163.11031	8632.7
163.11227	9380.6
163.11424	6253.6
163.11623	2556.5
163.11819	931.8
163.14	416.3
163.14198	2943.8
163.14395	9555.4
163.14594	17008.3
163.1479	22912.0
163.14989	18580.8
163.15186	10816.3
163.15384	3638.5
163.15581	269.2
165.08159	859.9
165.0836	3539.2
165.0856	13730.2
165.08762	31626.5
165.08963	50923.5
165.09164	55303.2
165.09366	37449.9
165.09566	19367.4
165.09767	5379.3
165.09969	1167.6
165.12183	1535.4
165.12384	3236.1
165.12585	4716.6
165.12787	4922.1
165.12987	3663.9
165.13188	1832.0
167.09705	951.0
167.09911	3620.0
167.10115	13910.6
167.1032	32183.8
167.10524	52068.8
167.1073	57025.2
167.10934	38605.0
167.11139	19883.9
167.11343	5232.4
167.11549	842.9
167.13588	1042.8
167.13794	2952.4
167.13998	7257.2
167.14203	10922.6
167.14409	9620.6
167.14613	5379.5
167.14818	1335.7
169.11404	1271.0
169.11613	6840.4
169.11821	19264.0
169.1203	32725.0
169.12239	40287.7
169.12447	29889.9
169.12656	16909.6
169.12865	5107.3
169.13072	786.3
171.09563	1733.9
171.09775	5006.8
171.09987	8796.8
171.10199	10525.8
171.10411	7356.5
171.10625	3827.2
171.10837	1482.6
171.12965	980.2
171.13177	5581.5
171.1339	16182.5
171.13602	27621.1
171.13814	33737.7
171.14027	24455.1
171.1424	13292.5
171.14452	3570.6
171.14664	597.1
173.12532	1156.4
173.12747	3279.5
173.12964	7068.6
173.13179	10936.7
173.13396	10649.1
173.13611	6645.4
173.13828	2481.1
173.14044	820.8
175.10555	1352.9
175.10774	2942.8
175.10994	4387.7
175.11214	4729.0
175.11433	3686.6
175.11653	1932.9
175.11873	506.1
175.1407	1381.8
175.1429	3957.0
175.1451	8211.7
175.14729	12446.2
175.14949	11846.8
175.15169	7656.5
175.15388	2526.4
175.15608	754.9
177.08417	1201.9
177.08641	5677.9
177.08864	10839.7
177.09088	15162.9
177.09311	12637.9
177.09535	7417.8
177.09758	2606.6
177.09982	905.5
177.12216	1529.1
177.1244	2925.3
177.12663	3836.8
177.12888	3655.0
177.1311	2505.2
177.13335	1119.9
177.1557	179.5
177.15793	4022.0
177.16017	9423.4
177.1624	15074.2
177.16464	14411.7
177.16689	8819.1
177.16911	3630.1
177.17136	822.5
179.09673	1035.2
179.099	3975.2
179.10127	14226.3
179.10355	28588.1
179.10582	43361.3
179.10809	41178.9
179.11037	25711.5
179.11264	11356.1
179.11491	2615.6
179.11719	560.3
179.17383	1156.9
179.1761	2577.6
179.17838	3397.3
179.18065	2959.0
179.18292	1645.2
181.08099	1260.9
181.08331	2133.9
181.08562	2457.0
181.08794	1977.2
181.09024	1015.7
181.11797	1251.4
181.12029	2594.4
181.12259	3274.6
181.12491	2766.9
181.12721	1510.2
184.06572	834.6
184.06808	2495.7
184.07045	4622.1
184.07281	5767.4
184.07518	5027.7
184.07756	3004.2
184.07993	1185.4
187.12476	767.7
187.12718	2094.8
187.12961	4158.6
187.13203	5585.7
187.13446	5148.0
187.13689	3161.0
187.13933	1421.4
187.14175	2185.7
187.14418	5895.0
187.14661	9540.8
187.14903	10864.2
187.15146	7203.8
187.15388	3276.9
187.15631	1285.6
189.15569	1311.4
189.15816	3208.2
189.16063	7807.0
189.16309	10231.5
189.16556	8083.2
189.16803	4482.5
189.17049	1848.2
191.09708	1236.0
191.09958	2533.6
191.10208	7156.7
191.10458	12181.5
191.10709	14473.6
191.10959	10584.5
191.11211	6043.0
191.11461	1833.6
191.13464	785.9
191.13716	2074.5
191.13966	3595.1
191.14217	4307.9
191.14467	3590.3
191.14717	1946.3
191.14969	562.8
193.11436	1279.4
193.11691	3116.9
193.11946	5166.1
193.12201	6131.4
193.12454	5323.0
193.12709	3343.7
193.12964	1468.8
193.14999	1044.0
193.15254	4071.6
193.15509	8185.7
193.15764	12286.4
193.16019	11734.0
193.16272	7160.1
193.16527	2877.0
193.16782	1327.6
195.09093	383.8
195.09351	4321.0
195.09608	15613.0
195.09868	27443.2
195.10126	35876.8
195.10384	27706.6
195.10643	16075.2
195.10901	5251.8
195.11159	1512.0
195.13268	1842.0
195.13527	3053.0
195.13785	3565.0
195.14043	2898.7
195.14302	1530.7
195.16628	964.7
195.16887	2457.8
195.17145	4317.2
195.17404	5349.0
195.17662	4762.1
195.17921	2966.0
195.18179	1146.2
196.1967	1106.5
196.19931	2029.7
196.20192	2475.6
196.20453	2098.6
196.20714	1127.0
197.10661	46.3
197.10924	1915.0
197.11185	7692.4
197.11447	13925.9
197.1171	18686.4
197.11972	14689.6
197.12234	8375.3
197.12497	2396.6
197.12759	265.0
197.18018	807.3
197.1828	2437.8
197.18542	6783.1
197.18805	11303.2
197.19067	12852.1
197.1933	8876.7
197.19592	4582.8
197.19855	1616.2
201.15643	1570.7
201.15913	3590.1
201.16183	5356.4
201.16455	5548.3
201.16725	4015.6
201.16995	1943.3
201.17267	669.0
203.17339	1585.2
203.17613	2939.1
203.17888	3690.2
203.18163	3275.2
203.18437	1975.9
203.18712	696.3
205.1539	1567.5
205.15669	2682.1
205.15947	3055.1
205.16226	2420.2
205.16504	1260.5
207.12959	768.5
207.13242	2210.1
207.13524	3435.1
207.13806	3582.9
207.1409	2605.6
207.14372	1304.9
214.16997	732.6
214.17294	2156.8
214.1759	4315.2
214.17888	5784.7
214.18185	5423.0
214.18483	3517.2
214.18781	1455.2
215.19305	1865.8
215.19604	3506.4
215.19904	4606.5
215.20203	4466.0
215.20502	3250.3
215.20801	1717.1
219.19904	462.4
219.20212	3563.7
219.20518	9498.0
219.20827	15848.4
219.21135	17514.6
219.21442	11727.2
219.2175	5775.2
219.22058	1285.7
221.14772	1199.1
221.15083	2672.0
221.15396	3768.8
221.15707	3697.3
221.16019	2513.1
221.16331	1090.7
221.18515	1781.4
221.18826	3074.4
221.19138	3445.4
221.1945	2558.8
221.19762	1108.2
229.15146	1368.9
229.15475	2549.8
229.15804	3211.5
229.16133	2893.2
229.16461	1860.7
231.04118	1450.4
231.04451	3278.8
231.04785	4953.4
231.05118	5283.1
231.0545	4002.6
231.05783	2049.9
231.06117	612.3
237.20917	1038.5
237.21263	2807.4
237.21609	6889.2
237.21957	11260.3
237.22304	11253.7
237.2265	7065.6
237.22997	3167.0
237.23343	1128.5
243.19907	1834.3
243.20265	7937.4
243.20625	15614.9
243.20985	22892.1
243.21344	20134.4
243.21704	11895.2
243.22064	4395.0
243.22424	383.9
247.15945	1028.5
247.16313	2503.9
247.16681	3940.6
247.1705	4437.8
247.17418	3646.0
247.17787	2121.4
247.18155	784.7
257.21246	1332.7
257.2164	6119.7
257.22031	12930.7
257.22421	20088.2
257.22812	19920.1
257.23203	12915.3
257.23596	6170.4
257.23987	1842.6
261.20523	478.1
261.20923	2333.1
261.21323	7907.8
261.21722	13981.9
261.22122	18461.1
261.22522	14385.6
261.22925	8291.4
261.23325	2501.6
261.23724	325.3
267.19852	1601.4
267.20267	3783.9
267.20682	9171.5
267.21094	11014.1
267.21509	8101.7
267.21924	4324.5
267.22336	1558.7
275.2225	2131.7
275.22681	8524.4
275.23114	16102.4
275.23547	22723.3
275.23981	19394.3
275.24414	11728.6
275.24847	4670.6
275.25281	1253.7
277.20349	921.9
277.20789	2307.7
277.21225	3613.6
277.21664	4163.2
277.22101	3790.6
277.2254	2807.6
277.22977	1769.7
277.23853	1027.9
277.24289	5070.6
277.24728	9435.8
277.25165	13134.9
277.25604	10617.7
277.26041	6031.6
277.26477	1933.4
279.21463	1162.8
279.21906	6435.8
279.22348	17621.3
279.22791	29860.0
279.23233	36821.0
279.23676	27450.9
279.24118	15538.1
279.24561	4777.4
279.25003	864.1
281.23816	1102.4
281.24261	2198.2
281.2471	2848.9
281.25156	2542.2
281.25604	1495.6
285.20129	605.7
285.20584	3446.3
285.21042	13056.3
285.215	24989.3
285.21954	36171.8
285.22412	32095.1
285.2287	19595.3
285.23325	8126.2
285.23782	2146.4
285.2424	679.8
291.21857	1491.3
291.22327	3002.8
291.228	4161.5
291.2327	4126.7
291.23743	2864.7
291.24213	1262.2
293.23166	1055.2
293.23642	2935.6
293.24118	6497.8
293.24594	10147.1
293.2507	9402.6
293.25546	5439.1
293.26022	2265.6
293.26498	855.9
295.24652	588.2
295.25134	4151.4
295.25616	9251.2
295.26096	14559.4
295.26578	14157.5
295.2706	8877.7
295.27539	3963.2
295.28021	659.5
297.22873	2020.0
297.23358	6650.9
297.23843	11515.4
297.24329	13834.8
297.24814	9800.0
297.25302	5156.6
297.25787	1245.4
303.19632	567.8
303.20132	2352.6
303.20633	2967.5
303.21133	8379.2
303.21634	31076.0
303.22134	96266.5
303.22635	166867.4
303.23135	219945.0
303.23636	174020.1
303.24136	102484.8
303.24637	35558.1
303.25137	9725.2
303.25638	3176.8
303.26138	2385.0
303.26639	136.6
309.22696	771.7
309.23212	2220.2
309.23727	3707.0
309.24243	4260.3
309.24759	3516.8
309.25275	2049.6
321.19565	1399.4
321.20111	2897.1
321.20654	5952.2
321.21201	9506.0
321.21747	12680.0
321.22293	42828.2
321.22839	154010.0
321.23386	319964.6
321.23932	497551.5
321.24478	500980.0
321.25024	325038.2
321.25568	159156.7
321.26114	46427.0
321.2666	15805.9
321.27206	12228.2
321.27753	7566.1
321.28299	2256.9
321.28845	1291.8
339.21179	305.7
339.21771	4751.5
339.22363	6297.9
339.22958	20081.3
339.2355	74574.6
339.24142	207795.4
339.24734	350557.1
339.25327	435443.9
339.25919	326233.7
339.26511	186462.5
339.27106	60505.5
339.27698	17344.2
339.2829	7150.9
339.28882	4971.3
357.2135	2779.2
357.21991	3568.7
357.22632	9596.5
357.23273	11539.6
357.23914	34734.4
357.24551	127873.9
357.25192	310249.8
357.25833	507884.6
357.26474	579707.0
357.27115	407108.8
357.27753	219660.8
357.28394	67626.3
357.29034	20469.4
357.29675	11867.3
357.30316	8146.8
357.30957	1613.4
375.2428	1567.3
375.24969	4486.4
375.25659	16743.7
375.26349	34609.0
375.27039	53354.1
375.27728	52453.3
375.28418	33287.3
375.29108	15385.3
375.29794	3857.3
375.30484	831.4
387.38483	1032.6
387.39206	2067.2
387.39926	2733.3
387.40649	2598.2
387.41373	1746.7
423.25031	1076.2
423.25854	2658.5
423.26682	4471.0
423.27505	5498.9
423.28333	5028.0
423.29156	3360.3
423.29984	1570.7
551.24786	1223.7
551.26013	3511.1
551.27246	8552.7
551.28473	11327.4
551.297	8504.0
551.30927	4533.0
551.32153	575.7
569.25098	1355.7
569.26385	4239.0
569.27673	9103.5
569.28961	13911.1
569.30249	12879.4
569.31537	7752.8
569.32825	2985.5
569.34113	1105.0
587.25812	1063.5
587.27161	5663.2
587.2851	11586.1
587.29858	17565.8
587.31207	16674.6
587.32556	10556.9
587.33911	4769.9
587.3526	1258.8
635.18469	1366.9
635.19989	2939.8
635.21509	4042.1
635.23022	3859.0
635.24542	2532.5
635.26062	1134.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004EE
PEPMASS=641.352738
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 230.0786) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004EE
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004EF
PEPMASS=641.438155
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=39.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 230.1641) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004EF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004EF
SCANS=3619
ADDUCT=[M+H]+
EXACTMASS=640.43085482
FORMULA=N/A
SPLASH=splash10-0076-0696638000-55935c65048d445bec0f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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COLLISION_ENERGY=39.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 230.1644) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004EH
SCANS=3621
ADDUCT=[M+H]+
EXACTMASS=640.43123247
FORMULA=N/A
SPLASH=splash10-007c-0696735000-ddea1a0b58ce73e45a88
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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BEGIN IONS
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004EI
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ADDUCT=[M+H]+
EXACTMASS=654.4120984900001
FORMULA=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004EJ
PEPMASS=657.433484
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
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INCHIAUX=N/A
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BEGIN IONS
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BEGIN IONS
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END IONS

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COLLISION_ENERGY=40.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004EN
SCANS=3627
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
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PEPMASS=675.433925
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 264.1598) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004EO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004EO
SCANS=3628
ADDUCT=[M+H]+
EXACTMASS=674.42662525
FORMULA=N/A
SPLASH=splash10-004i-0687749000-8570f577728d89111ebf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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TITLE=GNPS2LIB000000004EP
PEPMASS=687.409716
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 276.1356) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004EP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004EP
SCANS=3629
ADDUCT=[M+H]+
EXACTMASS=686.40241637
FORMULA=N/A
SPLASH=splash10-000i-0497648000-a156ace88239a94bfe4d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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COLLISION_ENERGY=41.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 309.1686) [M+H]+
PI=Pieter Dorrestein
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004EQ
SCANS=3630
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EXACTMASS=719.43541502
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
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ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics micrOTOF series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1478.02625	31.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ET
PEPMASS=842.037943
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 430.7638) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ET
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ET
SCANS=3633
ADDUCT=[M+H]+
EXACTMASS=841.0306428600001
FORMULA=N/A
SPLASH=splash10-0irs-0985233000-ae5c371b8d3c32fe1ca8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
68.9975	98.0
71.01193	204.0
81.00072	88.0
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87.04498	107.0
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91.02332	71.0
93.03716	216.0
95.01687	281.0
96.99617	915.0
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103.04234	82.0
105.03924	212.0
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108.05828	92.0
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109.07043	217.0
111.01354	906.0
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122.07437	97.0
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124.05424	86.0
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143.04521	920.0
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149.03398	71.0
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207.12025	343.0
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211.12624	250.0
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223.15244	2814.0
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225.05792	1789.0
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END IONS

BEGIN IONS
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PEPMASS=857.527372
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=37.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 446.2533) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004EU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004EU
SCANS=3634
ADDUCT=[M+H]+
EXACTMASS=856.52007167
FORMULA=N/A
SPLASH=splash10-0feb-1986123140-2ca131d8fdb61f2ca60b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1307.85767	66.0
1379.86768	73.0
1413.85632	90.0
1561.93408	68.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004EV
PEPMASS=883.533264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 472.2592) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004EV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004EV
SCANS=3635
ADDUCT=[M+H]+
EXACTMASS=882.525964160156
FORMULA=N/A
SPLASH=splash10-0f89-1293100000-c427de8590dc1d3e7291
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004EW
PEPMASS=913.756637
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=43.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 502.4825; sirius atomic difference: 25C, 58H, 8N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004EW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004EW
SCANS=3636
ADDUCT=[M+H]+
EXACTMASS=912.74933672
FORMULA=N/A
SPLASH=splash10-01x0-0235897733-b16f4269ceff97510ef9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1467.78979	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004EX
PEPMASS=1000.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_tetrahydroxy (delta mass 588.7259; sirius atomic difference: 9C, 12H, 4Br, 3N, 5O, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004EX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004EX
SCANS=3637
ADDUCT=[M+H]+
EXACTMASS=998.9927
FORMULA=N/A
SPLASH=splash10-017i-0946100000-4bacb8c2124564dc9879
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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690.40625	91199.8
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690.41486	68208.5
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726.38165	11749.7
726.38629	12580.9
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729.34351	11239.0
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737.33551	34759.3
737.34027	30113.8
737.34503	13695.1
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740.32166	16178.8
740.32642	18445.9
740.33124	16157.1
740.336	10609.4
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750.34381	20734.4
750.34869	18428.5
750.35358	11783.2
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751.37335	29548.7
751.37823	30274.3
751.38312	14367.7
752.31696	11333.1
752.32184	15352.7
752.32672	14951.9
752.3316	10201.6
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763.37958	11490.3
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767.30615	15017.2
767.31122	26052.6
767.31622	20207.2
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768.33545	11970.7
768.34052	35375.8
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768.36578	38697.6
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781.32672	13072.8
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783.34021	13341.3
783.3454	10240.3
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794.66626	11770.5
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812.36597	11875.9
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813.3382	28769.7
813.34369	48612.2
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813.35474	44614.5
813.36023	25766.7
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814.34619	28769.8
814.35168	41855.1
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833.38959	12426.1
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833.401	33674.2
833.40674	23794.7
833.41241	10995.9
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871.17743	14617.1
871.18353	16947.0
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872.27002	13949.6
872.27612	18717.8
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872.28833	11785.5
873.44421	10111.7
873.45032	12710.7
873.45642	10688.7
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875.41876	33539.8
875.42493	43330.2
875.43103	43062.9
875.43719	27509.1
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876.427	11133.3
876.43317	13919.7
876.43933	13413.9
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963.47272	12374.8
963.4798	14267.7
963.48694	12487.9
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1100.54224	16586.1
1100.5509	20539.7
1100.55957	18293.8
1100.56824	11511.8
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1265.73779	11027.2
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1332.60791	13031.4
1332.61938	10213.7
1478.32446	11702.6
1478.33801	10255.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004EY
PEPMASS=319.20162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -108.0674; sirius atomic difference: -5C, -12H, 2N, -4O; buddy atomic difference: -5C, -12H, 2N, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004EY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004EY
SCANS=3638
ADDUCT=[M+H]+
EXACTMASS=318.19432030469903
FORMULA=N/A
SPLASH=splash10-015a-5918000000-5215eb546c3ded36c4d6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.73297	762.7
60.04519	1973.4
69.07047	1575.9
79.251	758.4
84.08138	23021.6
85.06525	2701.2
86.09682	6531.7
93.07061	867.7
95.08639	941.0
107.08586	902.9
109.10246	1010.4
112.06596	952.6
121.06503	1177.8
126.09181	4037.4
128.1073	2037.3
130.08643	10316.3
147.08067	1734.0
147.1044	1270.3
148.11203	21628.0
149.05948	7045.0
151.03783	867.2
170.05959	1758.3
172.09622	1735.1
173.09523	1427.2
183.89566	868.1
190.15904	846.8
190.48888	786.7
214.15816	1052.0
232.16957	2229.9
237.09497	1073.8
273.19702	1071.5
275.21133	1670.5
277.19135	3584.6
301.19049	1444.5
319.20132	55704.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004EZ
PEPMASS=319.209763
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -108.0592; sirius atomic difference: -11C, -12H, 6N, -3O; buddy atomic difference: -11C, -12H, 6N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004EZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004EZ
SCANS=3639
ADDUCT=[M+H]+
EXACTMASS=318.20246302000004
FORMULA=N/A
SPLASH=splash10-01b9-1569210000-e5e514255415710be315
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.04073	29.0
78.24429	38.0
84.04132	21.0
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84.09711	11.0
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86.06038	16.0
86.09756	360.0
87.04955	16.0
87.09966	51.0
90.05499	26.0
99.05664	41.0
102.05577	27.0
104.05067	92.0
107.05112	26.0
110.05724	17.0
110.07043	45.0
115.08282	31.0
116.06937	59.0
118.08099	27.0
119.04798	17.0
120.07986	191.0
121.6244	21.0
122.06804	12.0
123.05585	23.0
124.00567	27.0
126.11237	30.0
129.07355	23.0
129.1024	140.0
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130.05286	72.0
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130.10475	19.0
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133.10222	20.0
136.07571	99.0
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139.0728	17.0
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143.11844	97.0
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152.06866	24.0
153.10892	19.0
156.0491	22.0
156.06612	29.0
158.06131	16.0
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159.09274	33.0
159.10869	85.0
160.60495	65.0
161.07961	44.0
161.10413	34.0
161.96339	20.0
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165.10454	17.0
165.14111	62.0
167.08638	20.0
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169.11084	24.0
171.1485	89.0
172.15216	129.0
173.08028	27.0
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178.1322	23.0
180.11049	27.0
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185.09561	27.0
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187.11093	18.0
187.13963	22.0
188.06711	64.0
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190.02731	20.0
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193.10898	23.0
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199.14217	97.0
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202.1243	29.0
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204.14017	17.0
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213.13625	125.0
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218.12274	30.0
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221.13031	21.0
222.13904	18.0
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224.0043	23.0
224.0262	27.0
225.10097	37.0
226.12225	39.0
227.61972	37.0
228.17668	25.0
229.1118	40.0
229.16592	24.0
231.07591	23.0
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232.07883	49.0
233.13136	29.0
234.06197	39.0
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235.11577	36.0
236.14708	31.0
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238.61201	29.0
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240.14166	27.0
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243.11751	27.0
244.12625	21.0
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244.66748	44.0
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248.13078	25.0
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255.18544	19.0
256.1347	34.0
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417.12418	12.0
417.24384	23.0
418.37131	13.0
418.73239	28.0
420.15265	36.0
420.68872	20.0
421.23376	20.0
421.72189	22.0
422.19354	44.0
423.19818	16.0
425.25992	13.0
426.27216	23.0
427.23334	19.0
428.27634	16.0
431.28946	15.0
432.24115	32.0
433.22855	27.0
437.23642	17.0
441.27194	14.0
442.27667	11.0
444.26328	19.0
444.32114	29.0
449.23291	30.0
451.73785	17.0
453.22711	14.0
453.24921	26.0
453.32684	12.0
454.11301	14.0
454.24026	20.0
455.23804	19.0
456.33917	18.0
457.24255	29.0
461.27475	18.0
465.13419	17.0
467.12982	15.0
468.22531	21.0
469.27179	20.0
472.23941	21.0
473.28461	15.0
485.24548	27.0
486.20047	17.0
486.26733	13.0
487.11179	20.0
487.29233	20.0
489.27496	22.0
498.32486	25.0
499.24506	27.0
502.18051	21.0
503.33173	20.0
509.27814	20.0
510.25668	24.0
519.25507	12.0
520.24652	29.0
520.28845	26.0
522.28375	21.0
523.3175	15.0
524.26849	17.0
525.27228	17.0
525.31964	25.0
526.25525	16.0
529.31775	24.0
538.35498	65.0
539.28473	23.0
539.35791	38.0
540.2876	15.0
540.34961	24.0
542.2915	14.0
546.32776	16.0
550.34741	29.0
552.29602	16.0
554.29333	19.0
555.28992	43.0
582.29596	21.0
583.25061	16.0
586.27283	18.0
591.30219	17.0
616.33118	17.0
621.38135	20.0
624.29193	25.0
673.38916	39.0
749.27399	19.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004F0
PEPMASS=319.241223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -108.0278; sirius atomic difference: 1C, -8H; buddy atomic difference: 1C, -8H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004F0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004F0
SCANS=3640
ADDUCT=[M+H]+
EXACTMASS=318.23392253208704
FORMULA=N/A
SPLASH=splash10-014i-2965000000-82facc0b4f41f11ca166
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03836	4787.8
53.03878	8796.1
53.03919	10674.2
53.0396	9042.1
53.04002	5232.0
53.04044	2006.6
55.01801	4521.2
55.01845	7165.6
55.01889	7780.0
55.01933	5879.4
55.01976	2912.1
55.05319	3213.4
55.05363	12038.9
55.05407	30631.0
55.0545	51135.6
55.05494	62407.8
55.05538	46222.7
55.05582	25832.0
55.05626	6970.7
57.06891	2435.0
57.06937	5568.7
57.06983	9274.1
57.0703	16943.2
57.07076	10106.0
57.07122	6519.4
57.07169	2873.5
59.50143	4239.1
59.50192	6632.4
59.50242	7385.2
59.50291	5946.4
59.5034	3215.0
62.91268	2450.1
62.91321	5068.9
62.91375	6434.2
62.91428	5561.2
62.91482	3191.2
65.03777	3927.4
65.03834	7251.2
65.0389	9274.9
65.03947	8407.2
65.04003	5148.0
65.0406	1775.7
67.05151	1205.7
67.0521	4570.0
67.0527	11343.6
67.05328	33067.1
67.05387	76863.8
67.05447	125293.7
67.05505	143563.0
67.05564	100047.2
67.05623	52535.5
67.05682	12655.3
67.05741	1201.5
69.03282	3717.8
69.03344	7034.1
69.03406	8438.8
69.03467	7036.5
69.03529	4045.6
69.06805	2997.5
69.06867	11638.8
69.06928	33562.2
69.0699	57424.8
69.07052	73682.8
69.07114	56502.8
69.07175	32490.4
69.07236	9417.0
69.07298	802.6
71.04812	2483.5
71.04876	5060.2
71.0494	7307.8
71.05005	7669.8
71.05069	5645.6
71.05133	2536.1
79.05053	2787.5
79.05128	3876.7
79.05204	8688.7
79.0528	27299.9
79.05355	60266.0
79.05431	95817.9
79.05506	102659.6
79.05582	68271.6
79.05657	33682.0
79.05732	7856.0
79.05807	939.9
80.00621	4738.6
80.00698	7026.9
80.00774	7654.9
80.00851	6091.4
80.00928	3325.9
81.06577	3092.2
81.06655	6246.8
81.06734	13372.9
81.06812	37505.5
81.0689	104666.5
81.06969	177704.4
81.07047	227542.0
81.07125	173695.1
81.07204	99539.5
81.07282	28871.8
81.07361	4415.3
81.07439	414.5
83.04819	3493.2
83.04901	7304.8
83.04982	9596.3
83.05064	8600.9
83.05145	5260.0
83.05226	2054.4
83.08272	1665.3
83.08353	5324.8
83.08434	14701.1
83.08516	26921.7
83.08598	38601.0
83.08678	34811.3
83.0876	21017.2
83.08841	8027.7
83.08923	476.7
85.91618	2873.8
85.91705	5385.4
85.9179	6719.3
85.91875	6082.0
85.91961	3966.8
91.05034	569.4
91.05127	4672.9
91.05221	17793.8
91.05314	43578.2
91.05407	71974.3
91.055	83585.9
91.05594	59088.2
91.05687	31538.0
91.0578	8094.7
91.05874	976.6
93.0627	1062.4
93.06366	11488.3
93.06463	6620.1
93.06575	5625.5
93.06672	12660.2
93.06768	39954.5
93.06864	96647.2
93.06961	158554.9
93.07057	184299.8
93.07153	129739.2
93.0725	69060.6
93.07346	17786.9
93.07443	1971.7
93.45147	3142.5
93.45244	5438.8
93.45341	6552.1
93.45438	5586.6
93.45535	3110.4
95.04611	2105.4
95.0471	7331.0
95.0481	14311.3
95.0491	20344.8
95.05009	16929.0
95.05109	9493.2
95.05208	3730.9
95.05308	1335.1
95.08013	1317.4
95.08112	3472.1
95.08212	10810.4
95.08311	35420.7
95.08411	94825.4
95.08511	159634.3
95.08611	197657.9
95.0871	146926.4
95.0881	82424.7
95.08909	23721.7
95.09009	4391.4
95.09108	1848.2
95.64296	2962.3
95.64397	5773.8
95.64497	7401.3
95.64597	6552.4
95.64698	3760.2
97.06178	1988.8
97.0628	5919.2
97.06383	11636.6
97.06486	15681.1
97.06588	15112.7
97.06691	10401.5
97.06793	4840.0
97.09772	1816.1
97.09875	7016.0
97.09978	15004.6
97.10081	23753.3
97.10184	25271.8
97.10286	16454.7
97.10389	7641.9
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105.06441	3012.4
105.06557	6850.5
105.06673	22528.3
105.06788	68024.3
105.06904	117874.8
105.07019	155475.2
105.07135	122715.5
105.07251	71629.3
105.07366	23254.1
105.07482	4354.4
105.07597	476.2
107.04633	3912.9
107.04752	6611.4
107.04871	7479.6
107.0499	5940.4
107.05109	3108.8
107.07861	2995.7
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107.08099	6796.0
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107.08337	62032.3
107.08456	111042.2
107.08575	152457.8
107.08694	125841.1
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107.08932	26258.9
107.09052	5159.3
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109.06052	1734.7
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109.06419	17730.9
109.06541	18652.8
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109.06786	5047.3
109.06908	1832.7
109.09617	3359.0
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109.09862	44285.9
109.09984	86647.0
109.10106	129509.9
109.10229	121318.8
109.10351	75497.2
109.10474	32972.0
109.10596	7342.1
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111.07803	4766.6
111.07928	8005.6
111.08054	9093.1
111.08179	7120.0
111.08305	3547.5
115.05108	4111.2
115.05241	8021.2
115.05373	10586.9
115.05505	9993.3
115.05638	6656.0
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117.06513	2818.5
117.06649	9953.2
117.06785	25013.8
117.06921	41569.4
117.07057	48712.8
117.07193	34488.5
117.0733	18260.2
117.07465	4872.7
117.07601	893.4
119.0793	3508.1
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119.08209	26419.3
119.08349	58647.8
119.08488	93552.9
119.08628	100957.2
119.08768	67581.1
119.08907	33665.5
119.09046	8217.3
119.09186	1031.8
121.06274	5029.9
121.06417	7933.9
121.06561	8209.8
121.06703	5634.5
121.06847	2313.5
121.09443	3316.2
121.09586	6338.7
121.09729	19559.3
121.09872	55711.5
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121.10159	119858.7
121.10301	89965.1
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123.07726	3737.5
123.07873	7878.7
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123.11118	1750.9
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123.11851	27698.4
123.11998	16126.8
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125.09139	2693.2
125.0929	6800.4
125.0944	11513.9
125.0959	13901.8
125.0974	12099.6
125.09891	7363.8
125.10041	2868.1
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128.06404	13373.0
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131.07964	6967.9
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131.08769	71948.2
131.08931	37029.6
131.09091	9287.6
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133.09447	1503.7
133.09612	6506.5
133.09776	21423.9
133.09941	38978.5
133.10106	53880.2
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133.10435	26497.4
133.106	9395.2
133.10765	1855.8
135.0753	2805.2
135.077	11515.2
135.07867	22252.9
135.08037	31800.3
135.08205	27094.6
135.08374	15981.8
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135.08711	544.2
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135.11713	66762.7
135.1188	46529.3
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135.12218	6850.9
135.12387	909.4
136.07175	3360.3
136.07346	5177.3
136.07516	5873.6
136.07686	5119.4
136.07857	3384.3
137.08838	851.4
137.0901	4798.8
137.09183	15184.6
137.09355	29426.6
137.09528	44576.9
137.097	44104.0
137.09872	28431.4
137.10045	13840.5
137.10217	3330.9
141.06438	4983.7
141.06618	16017.9
141.06798	27880.1
141.06978	33767.4
141.07156	24093.4
141.07336	12778.1
141.07516	3253.8
142.07042	1463.2
142.07225	4740.7
142.07407	12577.8
142.07588	21168.1
142.0777	24642.8
142.07951	17324.4
142.08134	9060.9
142.08316	2631.9
143.07777	2615.7
143.07961	10772.5
143.08145	37158.8
143.08328	68940.1
143.08513	98071.8
143.08696	84811.1
143.08881	50862.3
143.09064	19858.4
143.09247	4113.7
143.09431	211.2
144.08835	2119.0
144.09021	5839.2
144.09206	9584.7
144.09392	10897.8
144.09578	8849.9
144.09764	4944.6
145.09299	3255.8
145.09486	9922.7
145.09674	34032.4
145.09862	67776.8
145.10049	102591.2
145.10237	97998.1
145.10425	61267.4
145.10612	27489.2
145.108	6149.8
145.10988	330.7
147.10915	2166.8
147.11105	7071.8
147.11298	22741.2
147.11488	42298.6
147.11681	59960.9
147.11871	50911.7
147.12064	30119.6
147.12256	10546.9
147.12447	1642.2
148.06941	1676.0
148.07135	6028.2
148.07329	11410.3
148.07523	14371.8
148.07716	12813.8
148.07909	8010.3
148.08102	3358.2
149.08679	1071.9
149.08875	3539.6
149.0907	12800.0
149.09265	35441.6
149.0946	59800.9
149.09656	73859.4
149.09853	54734.3
149.10048	30610.7
149.10243	8686.9
149.10439	840.7
149.12573	2764.7
149.12769	11036.9
149.12964	19581.2
149.13159	27654.6
149.13354	24605.3
149.1355	14471.2
149.13747	5174.6
149.13942	2530.2
151.0708	2415.4
151.0728	5955.9
151.0748	8877.8
151.07678	8950.5
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153.06436	3724.5
153.06639	8162.4
153.06844	12369.3
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153.07249	10549.5
153.07452	5779.6
153.07657	1958.1
153.08673	2619.4
153.08876	5381.7
153.09081	6865.6
153.09283	5833.8
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153.18645	5557.3
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154.07187	1765.5
154.07391	5670.6
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155.08328	92660.5
155.08536	124749.4
155.08742	100690.0
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155.09364	4784.3
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156.08978	11146.1
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157.10831	9859.1
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163.11386	13107.2
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165.06183	2092.4
165.0641	6078.6
165.06638	13473.3
165.06865	17780.8
165.07094	20805.4
165.07321	17284.1
165.07549	8271.9
165.07776	5050.0
165.08005	4459.3
165.08231	15217.8
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165.08687	155159.6
165.08914	257442.6
165.09142	298901.8
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167.07492	797.4
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167.0842	50037.8
167.08652	49259.8
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168.09303	16218.7
168.09537	14692.7
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168.10005	4710.3
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169.08501	8464.4
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169.09476	21836.3
169.09712	55348.3
169.09947	91704.6
169.10184	107565.8
169.1042	75661.0
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170.10248	2434.9
170.10486	5635.2
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170.10962	9544.6
170.11201	8212.5
170.1144	5459.3
170.11678	2684.7
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171.11047	17465.3
171.11288	42334.5
171.11528	69531.0
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171.1225	31536.1
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173.09077	2801.0
173.09322	5582.1
173.09566	7385.6
173.09811	6526.5
173.10056	3505.2
173.12259	1801.4
173.12503	11765.3
173.12747	38113.1
173.12993	66160.2
173.13237	86539.8
173.13481	67680.6
173.13727	39524.4
173.13971	12743.6
173.14215	2622.5
175.10365	1022.2
175.10614	3704.6
175.10863	7938.3
175.11111	15992.0
175.1136	14577.9
175.11609	7433.2
175.11859	3640.3
175.12108	1351.4
175.13849	1414.9
175.14098	3973.4
175.14348	11872.4
175.14597	19769.1
175.14845	24020.6
175.15094	17720.8
175.15343	9739.0
175.15591	3128.5
177.08278	3760.9
177.08531	15104.6
177.08784	27048.7
177.09036	34525.3
177.0929	25512.8
177.09543	14097.4
177.09796	4294.0
177.10049	1877.8
179.07631	3114.9
179.07887	14148.5
179.08145	30747.1
179.08403	48251.5
179.08659	48396.9
179.08917	30924.8
179.09175	14613.5
179.09431	3575.5
179.09689	749.1
180.0844	2458.1
180.08699	6649.3
180.0896	15058.6
180.09219	24101.2
180.09479	24072.1
180.09738	15217.7
180.09998	7030.6
180.10257	2095.1
181.08788	2204.0
181.09048	5029.3
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181.09572	59099.9
181.09834	105337.6
181.10095	143406.5
181.10358	117861.4
181.10619	69692.4
181.10881	24731.8
181.11142	5141.7
181.11404	638.0
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182.10214	4611.9
182.10478	11244.2
182.10742	18793.0
182.11006	19972.2
182.1127	13305.7
182.11534	5208.0
182.11798	1810.7
183.10396	175.3
183.10661	4125.8
183.10927	17424.2
183.11194	46749.8
183.11459	78579.5
183.11726	95416.7
183.11992	69915.8
183.12257	38860.8
183.12524	11432.2
183.1279	2109.7
185.12123	3549.4
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185.12663	37842.9
185.12933	69389.2
185.13205	97092.4
185.13475	82955.3
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185.14017	19083.6
185.14287	4020.6
185.14557	658.9
187.13901	1610.6
187.14175	5165.1
187.14452	14043.0
187.14726	21169.5
187.15001	19670.3
187.15276	11919.8
187.1555	4666.1
187.15826	1621.2
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191.11322	4993.5
191.11606	1577.8
192.08438	2556.9
192.08725	9197.0
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192.09297	21310.7
192.09583	16092.9
192.09868	8544.4
192.10155	1203.8
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193.09193	6212.0
193.09482	22204.8
193.0977	41672.4
193.10059	59813.3
193.10347	52409.9
193.10635	31712.3
193.10924	12440.7
193.11211	2914.4
194.0986	3332.0
194.1015	13686.8
194.1044	32568.3
194.10732	53085.9
194.11021	58489.4
194.11311	39392.3
194.11603	19862.3
194.11893	4554.6
195.10153	2493.9
195.10446	4828.0
195.10739	16301.6
195.11032	55175.3
195.11325	106815.4
195.11617	157577.1
195.11909	144444.0
195.12202	89234.3
195.12495	38192.6
195.12788	9329.3
195.1308	2520.7
196.11485	2111.3
196.11781	5562.2
196.12076	13118.7
196.1237	18423.9
196.12665	15298.3
196.12961	8591.9
196.13255	3199.8
197.11827	1288.5
197.12125	5576.5
197.12422	24747.9
197.1272	61133.3
197.13017	100556.1
197.13313	113781.1
197.13611	78732.1
197.13908	41521.9
197.14206	11950.5
197.14503	2858.4
199.10376	3186.6
199.10678	7195.9
199.1098	10811.7
199.11281	11457.1
199.11583	8593.7
199.11885	4210.5
199.13669	2611.9
199.13971	12745.7
199.14273	29052.8
199.14575	47029.5
199.14876	49068.6
199.15178	32015.8
199.1548	15671.9
199.15782	3979.7
199.16084	694.7
201.15288	3599.5
201.15593	7936.6
201.159	12604.2
201.16206	14754.1
201.16513	12841.6
201.1682	8001.2
201.17125	3205.8
202.09363	5069.5
202.09673	8087.9
202.09981	8924.0
202.10289	6831.7
202.10597	3368.2
203.09425	2796.7
203.09737	11560.4
203.10048	39097.5
203.10358	70994.0
203.10669	97357.8
203.1098	78892.7
203.1129	45914.4
203.11601	14833.4
203.11913	2444.5
205.09462	2837.3
205.09778	8555.1
205.10092	13417.4
205.10408	13507.1
205.10724	9013.9
205.1104	1871.2
205.11354	1040.4
205.1167	6633.6
205.11986	12464.3
205.12302	15932.2
205.12616	8805.3
205.12932	4209.6
205.13248	1131.8
206.09814	2400.3
206.10133	6341.1
206.10451	11087.0
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206.11722	2595.7
207.10277	2143.5
207.10597	8545.0
207.10918	29881.6
207.11238	59746.5
207.11557	91033.2
207.11877	89091.6
207.12198	56819.1
207.12518	26829.7
207.12839	6682.6
207.13158	729.2
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208.12743	24495.7
208.13066	14462.0
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208.1371	1870.6
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209.12413	108500.2
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209.13388	383212.6
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209.14037	124795.5
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209.15012	9119.8
209.15337	6288.4
209.15657	10104.8
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210.13121	6471.4
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210.14102	13163.6
210.1443	9087.0
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211.13577	10892.8
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211.15553	70890.6
211.15883	20591.8
211.16212	5405.9
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213.15649	7791.6
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213.16986	12465.3
213.1732	4687.9
213.17654	1589.2
215.59344	2024.5
215.59685	6631.0
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215.62065	16943.1
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217.11418	3718.0
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217.12448	13714.2
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217.13136	4258.6
219.11008	4468.9
219.11356	9332.9
219.11705	12186.1
219.12053	10745.7
219.12401	6279.0
219.1275	2135.2
220.11661	3852.3
220.12012	8628.5
220.12363	11548.3
220.12714	10213.9
220.13065	5922.2
220.13416	1877.7
221.11635	300.2
221.11987	4824.5
221.12341	20309.0
221.12694	45792.3
221.13048	73620.7
221.134	79190.7
221.13754	52945.0
221.14107	26630.6
221.14459	6453.5
221.14813	1103.3
222.12927	3149.8
222.13283	10883.9
222.13638	18473.8
222.13994	23386.8
222.14349	17871.5
222.14705	9932.5
222.1506	3341.0
223.12453	3446.2
223.12811	6901.9
223.1317	8718.5
223.13527	26147.6
223.13885	93898.7
223.14243	204916.6
223.14601	324684.6
223.14958	341052.6
223.15317	225726.8
223.15675	113222.9
223.16032	31067.6
223.16391	8222.1
223.1675	6420.6
223.17107	5410.4
223.17461	12415.3
225.14966	3825.5
225.15329	18936.0
225.15692	53758.4
225.16055	91475.9
225.16417	112824.2
225.1678	83539.6
225.17143	47109.8
225.17506	14230.6
225.17868	2940.8
227.16933	3410.3
227.173	8104.2
227.17668	12451.9
227.18036	12973.6
227.18404	9107.3
227.18771	3944.2
233.11887	3215.9
233.1227	8130.2
233.12651	16578.7
233.13034	25181.5
233.13416	24500.9
233.13799	16041.0
233.14182	7744.2
233.14563	2217.8
234.12738	385.8
234.13123	6943.9
234.13507	15204.7
234.13892	23617.0
234.14276	22018.3
234.14661	13375.2
234.15047	5261.5
234.15431	2241.6
235.13129	2352.8
235.13516	7166.8
235.13904	25111.2
235.14291	50994.5
235.14677	78103.9
235.15065	75652.9
235.15453	47222.4
235.1584	20881.0
235.16228	4276.1
235.16614	292.1
236.14853	4691.6
236.15242	7919.6
236.15633	9399.9
236.16022	7845.2
236.16411	4265.1
237.14156	3183.0
237.14548	3921.8
237.1494	10060.3
237.15332	35863.0
237.15724	84480.8
237.16116	137281.8
237.16508	152269.6
237.16901	103893.4
237.17293	53973.0
237.17685	14984.8
237.18077	3747.1
237.18469	2656.0
239.16612	1511.0
239.17009	4756.1
239.17406	12523.9
239.17804	19047.3
239.18201	17821.2
239.18597	10655.8
239.18996	4296.9
239.19392	1493.7
247.13701	3030.8
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247.14536	16189.2
247.14954	16025.6
247.1537	9267.8
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247.16205	1753.9
248.14137	1334.5
248.14557	7886.8
248.14977	17045.3
248.15396	26779.7
248.15816	26359.2
248.16237	16558.8
248.16656	7537.1
248.17076	1081.8
249.1434	847.7
249.14761	5970.4
249.15184	25338.2
249.15607	65605.8
249.16029	109467.8
249.16452	128878.9
249.16873	91905.2
249.17296	49987.1
249.17719	14724.2
249.18141	3374.7
250.16005	3641.7
250.16429	7512.0
250.16855	10337.0
250.17279	10064.3
250.17705	6818.1
250.18129	2763.5
251.16278	2223.6
251.16705	6005.1
251.17133	18952.6
251.1756	34702.2
251.17989	48172.3
251.18416	39777.2
251.18843	23170.0
251.1927	7371.0
251.19698	600.6
255.16257	3920.4
255.16693	8397.0
255.17131	11959.7
255.17569	12515.0
255.18007	10089.2
255.18445	6337.4
255.18883	3118.3
255.20195	4625.5
255.20633	6795.9
255.21071	7326.4
255.21509	5702.1
255.21947	2860.4
261.14859	2202.3
261.15311	5225.0
261.15765	11378.4
261.16217	17667.4
261.16672	16617.8
261.17123	9943.3
261.17578	4587.5
261.1803	1863.5
262.15756	2526.8
262.16214	6118.6
262.16669	9864.5
262.17126	11382.0
262.17581	9387.2
262.18036	5301.5
263.14948	2767.8
263.15408	4533.4
263.15866	6110.5
263.16324	21084.9
263.16782	76610.0
263.17242	160117.3
263.177	249460.9
263.18158	250987.1
263.18616	162234.6
263.19073	78546.4
263.19534	22005.1
263.19992	6845.6
263.2045	5116.9
263.20908	2968.9
264.17014	2154.2
264.17474	5648.8
264.17935	10106.2
264.18396	13273.4
264.18857	13080.7
264.19321	9476.3
264.19781	4773.2
265.1828	4858.2
265.18744	9979.7
265.19208	13880.2
265.19672	13820.2
265.20135	9907.0
265.20599	4866.2
268.13806	3453.7
268.14276	6622.4
268.14749	7972.7
268.15219	6659.3
268.15692	3883.5
273.13403	3404.1
273.13889	8386.2
273.14374	13695.2
273.14859	15824.5
273.15344	13361.5
273.15826	8118.0
273.16312	3685.3
273.16797	2889.0
273.17282	5964.0
273.17767	10588.8
273.18253	13664.7
273.18738	13388.4
273.19223	10099.3
273.19705	5712.4
273.2019	2526.9
275.16669	2459.9
275.1716	6443.8
275.17651	15507.4
275.1814	18680.8
275.18631	13763.1
275.19119	5652.7
275.19611	1980.1
276.06595	4061.0
276.07089	8920.9
276.07581	12123.8
276.08075	10913.5
276.08566	6407.3
276.09058	2038.1
276.17435	3259.4
276.17929	7208.3
276.1842	11078.1
276.18915	12346.6
276.19406	9958.9
276.19901	5557.0
276.20392	1842.5
277.17236	1192.1
277.17731	7199.5
277.18225	30113.5
277.18723	63962.4
277.19217	100013.0
277.19714	100277.1
277.20209	64323.5
277.20703	30480.2
277.21201	8076.3
277.21695	1849.9
283.15073	2514.1
283.15585	9928.8
283.16095	26151.2
283.16608	43793.8
283.1712	52568.1
283.1763	38102.8
283.18143	21198.1
283.18655	5837.3
283.19165	566.2
289.17407	1888.0
289.17935	3746.9
289.18463	12568.6
289.18991	22177.2
289.19519	28191.9
289.20047	21192.4
289.20578	11807.0
289.21106	3176.7
290.18533	2559.5
290.19064	6836.4
290.19595	12517.6
290.20126	16310.2
290.20657	15452.8
290.21188	10391.0
290.21719	4626.1
291.14319	3127.5
291.14853	8285.7
291.15387	13855.8
291.15921	15978.1
291.16455	13518.8
291.16989	9017.4
291.1752	5629.5
291.18054	4332.0
291.19058	1130.7
291.19592	10340.3
291.20126	25336.5
291.2066	41305.6
291.21194	45809.8
291.21729	32045.5
291.2226	17166.0
291.22794	5398.6
291.23328	1586.5
301.13443	3271.6
301.14001	6779.3
301.14563	7469.1
301.15125	5451.7
301.15686	3788.0
301.16248	9086.7
301.16809	32759.4
301.17371	59893.2
301.17932	80673.6
301.18494	63547.8
301.19055	36799.6
301.19617	11809.3
301.20178	5742.1
301.20737	10585.1
301.21298	17319.5
301.2186	18556.5
301.22421	13502.2
301.22983	4344.6
301.23544	1345.5
303.04581	1794.7
303.05148	5309.4
303.05713	13992.3
303.06281	21666.5
303.06848	21433.7
303.07413	13463.3
303.0798	5939.6
303.08548	1974.1
304.19846	2443.5
304.20416	12067.3
304.20987	24302.4
304.21555	36631.1
304.22125	34516.5
304.22696	21633.6
304.23267	9752.0
304.23834	1906.9
319.07089	1124.7
319.07703	6941.8
319.08313	29413.8
319.08926	62254.1
319.09537	98086.5
319.1015	97668.8
319.1076	61262.4
319.11374	27234.2
319.11987	6711.5
319.12598	2996.0
319.21024	26555.7
319.21637	65363.9
319.2225	245933.3
319.22861	782781.0
319.23474	1404724.9
319.24088	1944965.0
319.24698	1644053.2
319.25311	993865.9
319.25925	393658.0
319.26538	109605.4
319.27148	36510.8
319.27762	29356.6
319.28375	10486.0
319.28989	7682.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004F1
PEPMASS=320.164626
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=26.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -107.1044; sirius atomic difference: -10C, -13H, 3N, -3O, 1S; buddy atomic difference: -2C, -17H, 1N, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004F1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004F1
SCANS=3641
ADDUCT=[M+H]+
EXACTMASS=319.15732612
FORMULA=N/A
SPLASH=splash10-00dr-1968210000-99c4bd543b92dcd46d0d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.04317	18.0
84.04031	45.0
84.07764	128.0
85.0462	28.0
85.06281	23.0
86.09363	586.0
87.09723	25.0
91.04759	25.0
93.04298	34.0
95.04467	23.0
98.02335	22.0
101.06753	31.0
102.08832	27.0
103.03717	19.0
103.05087	17.0
104.05107	390.0
106.05196	39.0
110.06708	99.0
112.08472	75.0
113.06889	56.0
113.29209	36.0
115.04102	13.0
115.08533	38.0
116.06498	148.0
117.05233	25.0
117.07074	22.0
118.08487	74.0
120.07951	779.0
120.831	12.0
121.08066	89.0
122.1007	17.0
123.00592	34.0
127.08171	23.0
128.31001	34.0
129.03778	32.0
129.06305	24.0
129.10112	96.0
130.06322	47.0
130.08536	117.0
131.04814	17.0
132.07857	23.0
132.10129	121.0
134.09282	26.0
136.07323	144.0
138.05811	23.0
138.62137	34.0
139.11116	19.0
140.00868	37.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004F2
PEPMASS=320.180399
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -107.0886; sirius atomic difference: -10C, -13H, 3N, -1O; buddy atomic difference: -10C, -13H, 3N, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004F2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004F2
SCANS=3642
ADDUCT=[M+H]+
EXACTMASS=319.17309864000003
FORMULA=N/A
SPLASH=splash10-000x-0951000000-b65cd7e3a4e10cb9a393
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004F3
SCANS=3643
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=26.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -106.0297; sirius atomic difference: -8C, -6H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004F4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004F4
SCANS=3644
ADDUCT=[M+H]+
EXACTMASS=320.23201437
FORMULA=N/A
SPLASH=splash10-00di-0239000000-e4ed91ac957e9a215e43
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004F5
PEPMASS=321.242082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=26.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -106.0269; sirius atomic difference: -3C, -6H, -4O; buddy atomic difference: -3C, -6H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004F5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004F5
SCANS=3645
ADDUCT=[M+H]+
EXACTMASS=320.23478185
FORMULA=N/A
SPLASH=splash10-004i-2895200000-62b7d3221a10981a4b4a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05358	18.0
81.06697	42.0
82.07375	17.0
82.93372	20.0
83.04666	12.0
91.05202	41.0
93.06902	27.0
97.06432	130.0
97.08563	21.0
98.10619	32.0
99.98675	26.0
107.04393	47.0
107.08528	174.0
109.1034	28.0
110.97206	44.0
119.07955	30.0
121.06309	20.0
123.11465	53.0
125.07559	18.0
125.09624	44.0
131.07794	18.0
131.10287	33.0
133.09953	36.0
135.08353	50.0
135.11519	16.0
139.11502	32.0
145.05504	14.0
147.1156	26.0
148.12161	20.0
149.09871	44.0
151.10942	55.0
151.15381	11.0
152.10541	13.0
153.09053	19.0
155.10851	19.0
158.12646	28.0
161.13045	24.0
161.36523	25.0
171.11058	12.0
173.13039	52.0
178.12979	32.0
179.09453	21.0
183.11433	21.0
185.12584	23.0
187.14757	23.0
199.12929	40.0
200.13638	27.0
205.15747	18.0
217.1433	52.0
218.89627	18.0
225.18243	23.0
227.1631	20.0
229.19034	60.0
231.12498	13.0
232.5038	26.0
233.18291	29.0
240.17953	13.0
242.0143	21.0
245.01903	27.0
245.14723	20.0
246.1813	24.0
247.20912	35.0
248.02937	24.0
250.02724	19.0
250.97569	18.0
256.63995	14.0
257.18829	35.0
257.48196	39.0
258.19702	31.0
259.20071	21.0
268.08493	32.0
275.15161	39.0
275.19992	349.0
276.2056	73.0
277.19244	27.0
277.21301	18.0
285.22009	20.0
286.01453	30.0
291.00623	21.0
293.21661	16.0
301.19473	22.0
303.23788	19.0
303.3407	19.0
304.2366	27.0
307.22772	18.0
311.21725	35.0
319.18204	23.0
319.21417	23.0
320.21906	19.0
321.2453	69.0
321.28229	12.0
323.15466	61.0
324.14056	25.0
325.09976	22.0
327.20721	23.0
330.04883	25.0
337.23587	20.0
341.36026	32.0
344.63443	24.0
356.52704	22.0
357.1051	23.0
359.09802	11.0
360.01215	23.0
360.13193	11.0
361.2327	24.0
361.71548	14.0
362.2381	28.0
373.22571	16.0
386.2384	18.0
397.32718	19.0
401.16272	62.0
417.07193	25.0
419.18106	122.0
421.19525	16.0
423.33237	24.0
431.97043	18.0
457.1275	17.0
477.80313	26.0
485.19547	19.0
490.36859	18.0
581.13464	16.0
628.01129	13.0
658.3089	22.0
677.35699	19.0
683.28967	13.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004F6
PEPMASS=325.174285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -102.0947; sirius atomic difference: -7C, -14H, 2N, -2O; buddy atomic difference: -7C, -14H, 2N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004F6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004F6
SCANS=3646
ADDUCT=[M+H]+
EXACTMASS=324.16698494
FORMULA=N/A
SPLASH=splash10-00b9-0983000000-983da10b206a9b460be6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
45.27377	204.0
46.57793	152.0
49.24878	216.0
53.42304	208.0
54.27005	156.0
60.50174	296.0
61.45283	192.0
61.85443	236.0
63.92186	188.0
66.68321	220.0
71.93771	172.0
73.26888	216.0
75.08574	220.0
77.28135	248.0
77.80022	248.0
80.22894	196.0
86.24154	212.0
91.053	240.0
92.04892	204.0
93.03297	204.0
94.85792	248.0
95.04974	460.0
96.04626	440.0
96.08674	240.0
97.02738	180.0
97.06464	224.0
97.27454	184.0
98.97587	180.0
99.20964	288.0
99.49133	180.0
101.01772	220.0
101.05897	368.0
102.05451	240.0
102.07059	288.0
102.09473	228.0
102.11282	140.0
102.17316	220.0
103.0582	152.0
104.04853	152.0
104.56277	192.0
105.05176	512.0
105.06604	400.0
107.05206	180.0
107.09324	244.0
108.04272	212.0
108.08762	480.0
108.78665	168.0
109.07632	380.0
109.09287	192.0
110.05424	192.0
110.05845	172.0
110.07188	388.0
110.14217	128.0
111.05321	224.0
111.22675	144.0
111.60698	168.0
111.98364	192.0
112.11215	204.0
113.04126	168.0
113.2233	288.0
113.91684	200.0
114.05495	236.0
115.09879	256.0
115.51553	260.0
116.07096	176.0
117.00045	184.0
117.0349	352.0
117.89985	284.0
118.06631	212.0
118.0836	252.0
119.05553	220.0
119.08762	176.0
119.99876	212.0
120.08258	252.0
121.07175	212.0
121.10005	248.0
122.06184	696.0
122.081	148.0
122.09859	192.0
123.04118	216.0
123.05416	532.0
123.0902	160.0
123.74686	144.0
124.07706	420.0
124.11034	196.0
124.97417	200.0
125.02979	188.0
125.07907	200.0
126.05495	208.0
126.09064	1172.0
128.00026	132.0
129.06918	268.0
129.09689	212.0
130.06879	240.0
130.08768	392.0
130.95778	204.0
131.02611	168.0
131.05118	248.0
131.07234	236.0
131.08925	236.0
132.06012	196.0
132.07841	136.0
132.10587	208.0
133.02472	220.0
133.06477	252.0
133.08652	288.0
134.06055	360.0
134.09955	336.0
135.06621	300.0
135.09497	352.0
135.4458	228.0
135.54773	144.0
135.61493	160.0
136.0394	200.0
136.07607	2016.0
136.1115	212.0
137.05937	392.0
137.06903	208.0
137.07326	520.0
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137.5594	204.0
138.00092	268.0
138.02898	148.0
138.05489	192.0
138.09445	256.0
138.86261	120.0
138.96817	192.0
139.01979	168.0
139.07744	180.0
139.21461	152.0
140.00473	148.0
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140.07501	228.0
140.10718	236.0
142.09727	188.0
142.31012	176.0
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143.42615	128.0
144.05569	160.0
144.08507	416.0
144.12259	212.0
145.07382	376.0
146.02347	200.0
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146.10049	152.0
147.0015	224.0
147.04115	352.0
147.06067	244.0
147.09512	136.0
147.9949	128.0
148.08064	176.0
148.10997	404.0
149.01837	164.0
149.04024	276.0
149.06259	296.0
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149.99661	180.0
150.0874	204.0
150.21362	120.0
150.68721	152.0
150.97318	164.0
151.05634	184.0
151.07346	168.0
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152.00932	148.0
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152.07739	212.0
152.08856	180.0
152.10646	628.0
152.28918	184.0
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153.00471	124.0
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153.08597	220.0
153.10844	124.0
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156.08389	268.0
157.08357	144.0
158.06862	352.0
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159.04523	180.0
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161.09563	204.0
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162.05093	160.0
162.0584	152.0
162.09242	272.0
162.12708	216.0
163.05014	308.0
163.08745	236.0
163.11908	536.0
163.7453	184.0
163.97968	152.0
164.07072	2364.0
164.10719	176.0
165.02971	224.0
165.05046	236.0
165.06966	420.0
165.10483	168.0
165.13364	120.0
166.04709	240.0
166.08928	240.0
166.11972	404.0
166.57661	180.0
167.0128	200.0
167.07224	288.0
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168.07718	200.0
168.10051	416.0
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168.98175	204.0
169.07748	324.0
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170.09604	152.0
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171.11253	188.0
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172.14229	160.0
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BEGIN IONS
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BEGIN IONS
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CHARGE=1
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
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INCHI=N/A
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BEGIN IONS
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COLLISION_ENERGY=26.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FA
SCANS=3650
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EXACTMASS=336.1901328
FORMULA=N/A
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319.1026	192.0
319.181	480.0
319.21555	244.0
320.15112	176.0
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321.13333	360.0
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326.10126	52.0
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338.15326	168.0
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392.67484	40.0
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435.17108	20.0
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1809.56445	20.0
1829.07642	20.0
1968.08752	20.0
1994.99072	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FB
PEPMASS=337.21328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -90.0557; sirius atomic difference: -5C, -10H, 2N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FB
SCANS=3651
ADDUCT=[M+H]+
EXACTMASS=336.205980042157
FORMULA=N/A
SPLASH=splash10-0gwf-0921000000-ebaa1e023bebcd4ad3b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.7647	1333.8
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124.11279	2216.8
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130.06573	1502.7
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152.1078	88523.3
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194.11685	118576.1
209.71521	1631.1
211.11641	2863.4
212.12985	78997.3
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223.71365	1727.2
247.18077	9625.6
277.1915	6228.2
301.18839	2704.5
307.2016	2240.9
319.20117	18074.4
323.97134	1525.6
337.11243	2606.0
337.15939	3933.0
337.21576	19140.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FC
PEPMASS=337.215278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -90.0537; sirius atomic difference: -10H, -5O; buddy atomic difference: -10H, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FC
SCANS=3652
ADDUCT=[M+H]+
EXACTMASS=336.207978453444
FORMULA=N/A
SPLASH=splash10-000i-3968000000-a513c79cf21a9217f92a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05487	1665.9
58.0655	4958.1
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81.0702	7171.6
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337.16251	9345.1
337.21539	104690.1
337.25061	6162.0
338.18649	1713.2
338.22189	5385.6
351.08398	2059.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FD
PEPMASS=337.216433
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -90.0526; sirius atomic difference: -10H, -5O; buddy atomic difference: -10H, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FD
SCANS=3653
ADDUCT=[M+H]+
EXACTMASS=336.209133396193
FORMULA=N/A
SPLASH=splash10-000i-5839000000-ce36c478d6147c0cdaba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.6188	2283.9
67.05489	6340.4
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157.10063	6067.2
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163.03844	12654.3
169.10072	2610.1
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183.11653	6986.5
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197.13206	6094.4
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255.13728	5247.6
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281.1539	3066.8
289.46683	2547.1
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301.19507	2673.8
319.20474	25435.1
337.09097	6526.4
337.21539	127188.0
337.25729	4000.0
351.25601	2719.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FE
PEPMASS=337.236878
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -90.0321; sirius atomic difference: -3C, -6H, -3O; buddy atomic difference: -3C, -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FE
SCANS=3654
ADDUCT=[M+H]+
EXACTMASS=336.22957849999904
FORMULA=N/A
SPLASH=splash10-000i-1961000000-f56a4cb0148fab2a4663
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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77.037	766.1
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81.0324	1720.9
81.0331	3806.9
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337.14322	4856.8
337.14908	1595.9
337.15497	0.0
337.16083	0.0
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337.17258	17405.3
337.17847	29360.3
337.18433	62419.2
337.19019	105566.8
337.19608	144740.1
337.20193	127476.9
337.20782	79695.4
337.21368	32024.8
337.21957	14072.0
337.22543	27504.0
337.23132	50405.4
337.23718	59410.1
337.24307	43750.0
337.24893	18873.2
337.25482	704.4
337.26068	0.0
337.26657	0.0
337.27243	0.0
337.27832	0.0
363.62924	0.0
363.6358	0.0
363.6424	0.0
363.64899	0.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FF
PEPMASS=343.209344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -84.0597; sirius atomic difference: -9C, -12H, 6N, -3O; buddy atomic difference: -9C, -12H, 6N, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FF
SCANS=3655
ADDUCT=[M+H]+
EXACTMASS=342.20204391
FORMULA=N/A
SPLASH=splash10-06v0-0896000000-5656903054d6618c4f92
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1983.59558	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FG
PEPMASS=343.629723
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -83.6393); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FG
SCANS=3656
ADDUCT=[M+H]+
EXACTMASS=342.62242346
FORMULA=N/A
SPLASH=splash10-0a6r-0393000000-d04c78536c9ae64ca116
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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319.09473	26.0
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323.20276	27.0
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331.11609	20.0
333.1308	25.0
337.13	17.0
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351.22858	20.0
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360.1181	16.0
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429.18643	23.0
431.20868	14.0
438.15393	19.0
441.22385	12.0
449.21979	19.0
473.18515	24.0
531.31708	17.0
562.20905	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FH
PEPMASS=350.291847
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=18.8
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -76.9772; sirius atomic difference: -2C, -1H, 2N, -5O; buddy atomic difference: -4C, -3H, 5N, -6O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FH
SCANS=3657
ADDUCT=[M+H]+
EXACTMASS=349.28454722900403
FORMULA=N/A
SPLASH=splash10-0r00-9835000000-0aec43e7a55b416d54c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FI
PEPMASS=355.225705
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -72.0433; sirius atomic difference: -8H, -4O; buddy atomic difference: -8H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FI
SCANS=3658
ADDUCT=[M+H]+
EXACTMASS=354.218405047348
FORMULA=N/A
SPLASH=splash10-052r-1689000000-9dd669a3d14b23cc49f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.70148	1804.4
55.05486	2506.1
67.05474	9971.1
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69.0707	4128.3
70.06564	2218.8
71.04984	8563.3
79.05454	3125.4
81.07027	53139.2
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319.20599	121296.3
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337.21521	411639.1
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354.2496	3802.6
355.16196	4125.7
355.2254	260531.8
356.2308	5353.4
END IONS

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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000004FJ
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ADDUCT=[M+H]+
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FK
PEPMASS=364.184935
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=28.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -54.0484); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FL
SCANS=3661
ADDUCT=[M+H]+
EXACTMASS=372.21325107
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FM
PEPMASS=373.236424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -54.0326; sirius atomic difference: -5C, -6H, 2N, -1O; buddy atomic difference: -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FM
SCANS=3662
ADDUCT=[M+H]+
EXACTMASS=372.229124424692
FORMULA=N/A
SPLASH=splash10-07br-1689000000-226ef751bb4115607e77
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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209.15094	5047.5
210.13838	20515.0
211.1474	19430.6
213.1282	363300.6
213.16109	61949.8
215.14323	29491.2
215.17914	16874.8
217.15648	5471.4
219.13658	9321.3
221.15324	17255.2
227.14255	65889.0
227.17816	10703.9
229.15903	18149.8
231.13586	19761.6
231.17253	16053.6
235.14658	16750.9
235.1671	6502.0
237.16347	20911.1
239.14328	23770.2
241.19417	7747.9
245.1537	18585.3
247.16827	8402.7
249.16301	15944.9
249.18539	5586.3
250.1732	8234.4
251.17822	21343.6
253.15685	20836.8
253.19505	6144.0
254.20297	9633.3
255.1396	6479.1
255.17439	8120.3
255.2092	21647.8
257.22791	5490.0
257.9415	4980.5
259.17175	7622.4
263.14224	16335.9
265.15768	5394.2
267.17593	45742.3
268.18085	173281.9
269.18747	26235.8
273.18558	26512.1
277.15964	17277.3
277.19467	27030.9
279.17453	195555.7
281.15396	7406.7
281.18973	7248.8
287.20078	4840.0
291.20743	7689.1
293.1875	20851.1
295.16867	21369.4
295.20715	51889.7
295.24081	8004.4
297.18439	62899.3
301.19431	21974.3
308.25668	7660.0
309.18784	6304.5
309.21878	25692.4
309.25488	7193.6
313.21597	30861.9
319.20621	364303.2
319.23871	21565.0
320.20923	6868.4
325.25131	5167.4
327.22964	16521.4
327.26334	5342.6
337.21545	682881.7
337.25055	42144.3
338.21594	16101.6
354.2496	20683.8
355.22543	296522.1
355.26355	176822.6
356.26907	5291.4
372.26035	9284.4
373.22974	47770.8
373.27771	43508.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FN
PEPMASS=373.236436
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -54.0326; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF; spectral match to CCMSLIB00010108881, Gitoxigenin CollisionEnergy:102040 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FN
SCANS=3663
ADDUCT=[M+H]+
EXACTMASS=372.229135617554
FORMULA=N/A
SPLASH=splash10-052r-3987000000-18f1c655b59a69126a51
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05486	1332.2
67.05475	1739.0
69.0337	1489.0
69.07016	2924.5
70.06552	12625.8
71.04985	1496.5
72.08105	5575.0
74.06061	1858.7
79.05455	1300.7
81.07026	15820.9
83.04967	6614.9
83.08557	2029.9
84.0813	20652.5
85.06532	9248.5
85.50004	1298.7
86.05003	1174.5
86.09708	19849.8
92.66303	3280.8
93.07035	13576.2
95.04895	5731.0
95.08568	12983.5
96.21885	1349.8
97.06491	5089.3
98.09703	1795.6
99.08113	1410.5
100.06587	1089.4
102.05448	2387.2
105.06981	9744.4
107.04918	2600.5
107.08607	12356.3
108.84352	1245.1
109.06463	7732.0
109.10133	10385.8
110.07186	1206.3
110.3264	1199.4
111.04537	1490.0
111.08089	2357.2
112.11185	9573.3
113.06004	1384.1
113.11593	1824.5
114.05506	1295.3
116.07048	9951.0
117.06977	1603.1
119.08587	10256.0
121.06513	5545.6
121.10058	8290.3
123.07971	2667.2
123.11728	1893.4
125.05874	1241.4
125.09589	1908.7
127.07502	1818.9
130.0654	2000.2
130.08658	12281.6
131.08568	8392.4
132.08057	2156.6
132.10217	1936.1
133.10184	9621.8
135.08055	6101.2
135.1163	5458.9
137.06004	2762.3
137.09657	1971.3
139.07404	2775.6
143.08485	7360.8
145.10068	9388.4
147.08029	1881.5
147.11429	11900.3
149.09537	5167.1
153.09161	6534.1
153.13832	1737.0
155.07056	2761.6
155.08521	7890.0
157.10072	13366.6
159.08067	2164.3
159.11653	12385.3
161.09578	2272.4
161.13263	2773.2
163.11188	2289.2
164.2859	1286.9
165.09169	1334.1
167.10564	1499.6
169.10033	7362.5
171.1161	9653.8
173.09474	7908.4
173.13145	6899.8
175.11221	1943.1
175.14738	1407.6
179.10658	2713.7
180.45772	1196.4
181.04984	31860.6
181.10088	2299.7
183.11632	10100.1
185.13307	11959.5
187.08629	1546.7
187.14697	7059.6
189.12689	2746.0
191.10582	2069.3
192.06404	1313.5
195.11626	9085.5
197.13292	15205.1
199.11121	1864.6
199.14851	6590.6
201.12753	5303.4
201.16272	5105.7
209.13115	15351.3
211.10957	1663.0
211.14717	12043.9
211.17941	2754.7
212.1842	2687.0
213.12892	8298.4
213.16373	6488.6
215.14323	5474.6
217.12007	2474.7
219.13658	1452.1
221.13142	4722.5
221.15326	1567.6
223.14755	11289.0
225.12677	2602.5
225.16202	2506.5
227.14479	9819.5
229.12285	2109.2
229.15903	5757.3
231.13588	2475.1
235.14658	6813.0
237.16348	5506.5
239.1433	3062.9
241.1579	9085.6
243.1349	2526.4
243.17087	1477.2
245.15372	6629.2
247.14616	1614.6
247.16829	2542.1
249.16302	7607.7
250.1732	1865.5
251.17822	2942.1
253.15685	2971.5
253.19427	10165.0
255.13962	2394.6
255.17441	6146.2
255.2092	1399.3
257.15359	2891.3
259.16779	2970.8
261.16168	1548.1
263.14224	4969.5
263.17868	6329.5
265.15768	7229.1
267.17154	7889.8
268.18109	9756.9
269.18747	7265.4
270.12399	2364.6
271.17123	5413.3
271.20511	2390.9
273.18558	6571.1
275.17914	5237.5
277.15967	8006.3
277.19467	16025.9
279.17557	9169.1
281.15845	1855.1
281.18973	13827.2
281.22104	1830.5
283.17227	1936.6
285.18463	10125.6
286.19348	17695.5
287.20078	1697.6
291.17917	2165.9
291.21216	11610.7
293.18753	5551.7
295.16867	7050.4
295.20715	14922.0
297.18369	10648.2
299.20142	5880.3
301.19431	8944.6
307.20712	2121.7
309.21817	17064.0
313.18091	1790.6
313.21671	11309.9
319.20636	51486.7
325.21793	5622.2
327.22885	9571.5
337.2153	99812.0
338.21594	2202.9
355.22556	94849.6
355.2699	2873.9
356.22446	1612.5
373.18164	4920.5
373.23541	43911.5
374.23682	1984.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FO
PEPMASS=373.237087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -54.0319; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF; spectral match to CCMSLIB00010120220, Gitoxigenin CollisionEnergy:205060 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FO
SCANS=3664
ADDUCT=[M+H]+
EXACTMASS=372.229787192689
FORMULA=N/A
SPLASH=splash10-000b-1892000000-b4025ad187310c9d7ebf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0549	2014.3
67.05502	7680.9
69.0342	5553.4
69.07042	2870.2
71.04962	2408.0
71.73304	1162.4
79.05039	1497.5
79.05488	11124.7
81.0705	20203.6
83.04939	1763.9
83.08613	6617.1
91.0548	12448.3
93.07039	91702.5
93.39993	1102.8
95.04967	6760.6
95.0798	2217.8
95.08607	33908.0
97.06514	8747.3
99.28069	1307.4
100.58833	997.6
105.063	1782.6
105.07035	30608.6
106.96849	1180.4
107.04924	4240.7
107.08593	58671.1
109.06504	9293.3
109.10152	19732.7
111.08077	20422.7
117.07021	13667.2
119.04913	1437.1
119.08589	32534.1
121.06498	14895.6
121.10137	16851.2
123.08056	5101.3
123.11714	7305.1
125.06044	1851.8
129.06975	5672.0
131.08568	19527.2
133.0647	3255.1
133.10126	22902.5
135.08049	143602.5
135.11687	9103.1
137.0963	7739.7
137.13223	1666.6
139.075	2560.7
141.07002	2111.5
143.08554	28176.2
143.10384	1320.8
145.0648	4154.4
145.10121	30222.7
146.39279	1486.0
147.08047	11804.6
147.11668	13453.2
149.09601	13922.4
149.13245	3207.3
151.11156	3500.9
153.09096	10459.0
155.08562	11202.4
156.09334	2114.2
157.06497	2008.9
157.10118	29317.3
159.08025	9975.0
159.11682	30256.6
161.09619	15867.6
161.13248	9400.7
163.11172	38616.5
167.08553	2945.1
168.0932	1284.6
169.10117	29085.5
170.10889	2065.7
171.08058	4632.2
171.10007	2503.5
171.11682	52644.4
173.09613	7131.6
173.13264	15574.3
175.11169	14252.0
175.14798	2943.3
177.09123	10721.1
177.12679	4611.6
179.08539	2180.6
181.10161	11859.8
181.1196	2281.1
182.10951	2387.6
183.08051	2552.9
183.11693	33283.5
185.09668	10566.6
185.13275	20379.7
185.79832	1217.2
187.11197	14510.1
187.14812	3659.6
188.86406	1338.6
189.09113	3189.7
189.12767	7269.0
191.10747	2036.0
192.71472	1255.5
193.10092	6598.5
193.12193	4669.2
195.11699	21860.2
196.12451	2646.6
197.09756	2933.1
197.13242	61005.1
199.11203	20504.9
199.14713	10335.3
201.09352	1661.0
201.12735	37168.1
201.16132	2340.2
203.10689	3075.3
203.14261	9468.8
205.10112	2362.0
205.12178	3964.8
207.11696	11074.7
209.09752	2476.8
209.13246	25867.9
210.14011	2375.8
211.1134	8014.4
211.14807	25988.3
213.12766	17139.1
213.1644	4371.5
215.14288	9639.9
217.12314	5525.3
217.15813	3235.4
219.1163	3647.5
219.13866	2855.5
220.1243	1975.8
221.13315	13011.4
221.15419	2989.9
222.13966	2869.8
223.11102	3091.6
223.14827	27140.7
224.15572	1957.1
225.12749	18856.4
225.16325	13135.6
227.10674	4484.6
227.14301	17176.3
227.17938	3039.5
229.12192	10088.3
229.15891	6213.1
231.13849	5693.2
233.13248	4486.9
234.14099	1241.8
235.14827	14890.1
236.15694	2491.3
237.12921	5879.0
237.1638	25166.2
239.14294	8902.7
239.17955	9943.2
241.11975	1479.6
241.15877	7519.1
241.19421	2602.6
243.13785	55898.3
245.15398	4391.7
246.14052	1400.2
247.14766	3376.2
249.16443	20067.1
250.1723	2221.4
251.14394	4813.2
251.17924	44741.7
252.186	1561.3
253.15855	12545.3
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255.13809	8325.2
255.17407	13852.0
257.15359	4333.7
257.18942	4139.7
259.14795	3487.9
261.16263	5643.2
262.16992	1472.0
263.14264	3749.5
263.17633	2141.9
265.15817	4128.8
265.19482	3497.6
266.20181	1286.8
267.17447	11187.4
267.21063	17274.9
269.15771	1208.1
269.18994	24443.7
272.15359	1375.2
273.18613	2597.7
275.17889	9371.0
276.18811	1625.8
277.15857	9179.6
277.19485	16069.5
279.17416	42163.4
279.21078	31417.3
281.15292	3256.9
281.1907	2172.3
281.22537	7378.7
283.16898	3677.5
285.18698	2377.3
285.22101	5190.1
287.19989	6329.3
291.17667	2081.7
291.2106	18999.0
293.18961	9152.1
293.224	2199.4
295.16855	9411.1
295.20587	18006.1
297.18475	287862.6
299.23837	3157.9
301.19504	7712.8
309.22122	38369.1
311.20065	1792.0
313.1084	1464.0
313.17874	1665.7
313.21558	5810.3
315.19543	32333.7
319.20544	25302.9
327.23071	14272.0
331.22812	2618.2
337.21591	62817.7
345.24271	16535.9
355.18073	1778.4
355.22647	31227.1
373.19199	2438.9
373.24136	12929.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FP
PEPMASS=373.237444
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -54.0316; sirius atomic difference: -6H, -3O; buddy atomic difference: -6H, -3O); potential ISF; spectral match to CCMSLIB00010108881, Gitoxigenin CollisionEnergy:102040 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FP
SCANS=3665
ADDUCT=[M+H]+
EXACTMASS=372.2301442935181
FORMULA=N/A
SPLASH=splash10-0abi-0759000000-cc5a1affaf3688c78f09
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.12278	4831.0
58.53845	5589.6
60.19397	5271.1
67.05501	25650.8
69.034	12415.8
69.07064	14233.2
70.56856	5401.6
72.81424	5356.2
79.05503	19297.3
81.07043	115578.0
83.04986	9597.0
83.0862	26388.2
85.02888	24646.2
85.06502	6198.2
90.75326	5922.9
91.05481	38943.6
93.07037	131369.8
95.04964	9096.2
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97.06503	13888.6
97.10163	10394.1
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105.0702	109215.2
107.04948	11377.1
107.07893	13908.0
107.08586	189654.4
109.0284	8076.5
109.06511	25160.6
109.10149	82485.6
109.13103	5744.0
111.08044	15756.6
113.05992	18554.4
115.05458	9191.0
117.07011	77527.7
119.08575	116799.1
121.06502	79667.2
121.1015	152046.2
123.0442	9202.6
123.08063	40307.3
123.1167	17651.5
125.02415	7726.1
125.05991	31008.1
127.03938	15389.8
127.076	7910.6
128.06184	7114.4
129.07004	22334.4
131.08571	148609.2
133.0645	7591.1
133.1013	196332.9
135.08046	39306.7
135.11691	116390.8
137.05965	25172.1
137.09612	32057.7
139.03891	12410.2
139.07536	76542.8
141.05505	12705.8
141.06987	30631.5
143.08563	91143.2
145.06493	9951.8
145.08955	10451.3
145.10124	255370.4
147.08038	27852.7
147.11687	217502.6
149.05977	11439.2
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149.13243	94188.8
151.07533	32539.7
151.11182	76347.7
153.05489	74716.1
153.09113	7758.5
155.07057	18388.0
155.08559	55399.9
157.1012	117518.5
157.2908	6624.7
159.08067	19903.7
159.10635	6574.8
159.11687	325286.8
161.09624	18027.7
161.13248	229996.3
163.07573	40662.0
163.09773	12837.5
163.11177	354645.6
163.12584	8654.9
163.14839	12187.6
165.09073	15318.7
165.12767	7744.1
167.07118	15535.0
167.08473	7373.6
169.10104	55141.1
171.07967	9773.0
171.11671	86555.7
173.09599	17593.9
173.13243	83463.5
175.07555	110820.6
175.11176	26812.1
175.14783	60347.1
177.09099	54792.1
177.12727	32657.5
179.10649	10373.2
181.0856	18147.7
181.10124	43555.5
182.11021	7015.6
183.11685	107848.4
185.09685	14524.3
185.11583	8041.9
185.13252	209154.5
187.07564	8402.4
187.1116	22382.2
187.14795	75953.5
189.09081	62639.1
189.1275	15840.3
189.16347	21285.5
191.10654	50530.4
193.08574	64859.2
193.10141	10530.0
193.12251	10521.2
195.10146	11525.3
195.11707	90013.1
197.09575	10700.2
197.13264	119638.2
199.11212	19187.9
199.14804	160010.3
201.09094	27164.7
201.12712	26768.8
201.1642	55545.8
203.10699	58845.7
203.14272	66047.2
203.17873	11101.1
205.12219	34294.8
207.10141	28999.7
207.11696	22654.2
209.09753	14795.7
209.13242	94530.3
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287.16394	12798.3
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291.21069	349162.8
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293.22574	60737.3
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301.19427	65282.6
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319.2056	366268.2
322.1922	9901.1
325.21701	13202.6
327.23178	61943.5
337.21613	2488603.5
355.22662	1706570.1
373.23727	1795602.1
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FQ
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199.14812	6334.6
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227.17932	4932.6
229.12088	2016.8
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229.19467	1082.7
231.13763	3247.6
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237.12943	1533.9
237.16417	4764.7
239.14276	6322.0
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241.1595	2306.9
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243.13693	1998.8
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297.18445	13949.4
297.2211	6478.8
301.19434	3945.6
309.22064	7768.1
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319.2049	16827.0
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337.21503	18117.7
345.24243	4321.1
355.22137	7195.5
355.26532	3385.0
373.23105	1895.8
373.27805	1864.1
373.35052	6880.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FR
PEPMASS=375.268982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -52.0; sirius atomic difference: -1C, -4H, 2N, -4O; buddy atomic difference: 4C, -4H, -6O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FR
SCANS=3667
ADDUCT=[M+H]+
EXACTMASS=374.261681933594
FORMULA=N/A
SPLASH=splash10-05ds-0961000000-ef73095203853790e3ed
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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356.0665	133.0
357.06628	92.0
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358.25626	62.0
373.20142	53.0
375.17993	84.0
375.26859	1756.0
376.26968	572.0
377.28021	114.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FS
PEPMASS=375.268402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -52.0006; sirius atomic difference: 4C, -4H, -6O; buddy atomic difference: 4C, -4H, -6O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FS
SCANS=3668
ADDUCT=[M+H]+
EXACTMASS=374.261102099609
FORMULA=N/A
SPLASH=splash10-0a4j-1920000000-2b98e40f4d80656de726
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FX
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COLLISION_ENERGY=28.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FX
SCANS=3673
ADDUCT=[M+H]+
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FY
PEPMASS=378.213013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FY
SCANS=3674
ADDUCT=[M+H]+
EXACTMASS=377.205712695313
FORMULA=N/A
SPLASH=splash10-01ta-1559000000-b64247c01819eeb243f4
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=LTQ Orbitrap Velos
IONIZATION=ESI
CHROMATOGRAPHY=LC
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219.25201	7.4
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228.27209	10.3
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230.14404	8.8
231.06439	101.7
231.86316	10.9
233.16562	33.1
235.29346	32.1
236.39938	51.3
237.31818	17.6
239.2189	55.2
241.20029	28.7
247.25098	159.8
248.12344	176.3
250.21729	5.2
251.35095	23.4
252.22708	21.9
254.11838	6.1
256.22699	20.4
257.23712	12.2
259.29156	12.9
260.12872	32.8
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262.02664	5.7
263.56552	19.0
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266.12747	16.7
267.43365	13.8
271.08197	44.5
272.1954	13.1
273.16937	30.0
273.78967	10.0
275.28592	46.2
276.17599	80.1
277.18802	109.6
278.20551	7.2
280.68423	17.8
281.31744	32.1
282.16556	12.4
282.8653	18.6
284.06195	27.6
285.09061	27.0
286.19724	6.6
287.35342	10.8
289.21301	281.1
290.1712	122.4
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294.03842	7.0
295.0939	19.5
295.96637	165.8
296.91245	93.3
298.12689	10.4
299.21207	19.9
300.36526	26.9
301.18741	50.1
303.19708	23.6
304.31137	117.3
305.51117	24.6
306.11386	36.3
308.27759	7.1
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312.04932	6.4
313.13425	13.4
314.44608	14.9
315.38794	40.5
316.38644	32.5
317.2597	71.9
318.22491	168.8
319.20886	116.7
320.22012	187.2
321.16684	17.3
322.18713	32.0
322.96841	9.4
324.94397	12.1
327.31891	50.8
330.96243	32.2
332.29849	51.4
333.34674	41.6
334.27341	58.1
335.47375	49.1
336.27188	55.9
341.31351	24.1
343.09036	343.7
344.30688	12.7
345.20374	34.3
346.23547	293.5
347.24023	12.7
348.11063	30.1
349.33945	8.2
350.11765	5.2
358.03915	11.3
359.39771	152.1
360.20834	439.3
361.18164	691.5
368.48386	8.5
369.87967	83.4
376.16702	19.1
377.22934	937.4
378.29449	229.3
379.28055	53.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004FZ
PEPMASS=383.258646
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -44.0104; sirius atomic difference: 2C, -4H, -4O; buddy atomic difference: 2C, -4H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004FZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004FZ
SCANS=3675
ADDUCT=[M+H]+
EXACTMASS=382.25134639
FORMULA=N/A
SPLASH=splash10-0aba-0961000000-51efafc9bf45de7f4e73
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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91.0538	97.0
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263.14301	134.0
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265.19522	108.0
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279.21158	216.0
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281.18802	88.0
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285.15714	176.0
291.18088	130.0
299.16129	112.0
300.17203	564.0
301.18542	105.0
305.22614	81.0
307.17194	77.0
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309.18491	134.0
310.19342	150.0
319.20721	197.0
319.23972	229.0
329.22549	91.0
330.22986	93.0
337.24741	106.0
347.23392	194.0
365.24887	200.0
366.25623	95.0
383.25784	161.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004G0
PEPMASS=389.231316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -38.0377; sirius atomic difference: -6H, -2O; buddy atomic difference: -6H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004G0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004G0
SCANS=3676
ADDUCT=[M+H]+
EXACTMASS=388.224016044469
FORMULA=N/A
SPLASH=splash10-00dj-2936000000-3f9ca368e8d1cd5d7bdf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05451	4533.4
57.07008	6238.8
67.05419	8970.2
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79.05428	1641.2
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84.08089	878.0
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85.10111	1176.0
91.054	1493.1
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93.50168	748.7
95.08537	38991.6
96.08874	1739.8
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101.05941	1165.6
105.06998	3614.2
107.08532	17340.0
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110.10423	1606.9
111.04379	1746.3
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111.11675	4569.8
112.04704	999.0
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117.06944	742.3
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121.10091	13174.5
121.27906	693.3
123.0798	823.7
123.11653	15707.1
125.09684	901.4
125.13275	930.1
128.07045	1009.3
129.05432	3050.6
131.0856	2699.4
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132.23036	818.5
133.10083	3073.5
134.09737	626.9
135.11668	24985.1
137.13225	21847.0
138.13571	1147.6
145.10081	4440.6
147.06488	1538.2
147.11658	3128.6
149.02322	998.8
149.0956	1012.4
149.13219	11129.4
151.14778	780.9
153.0545	3094.5
155.08501	4353.3
157.10118	1392.6
157.8306	767.6
159.11655	4094.4
161.13225	2782.6
163.14824	5056.3
167.07018	743.4
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171.08162	859.8
171.11862	1759.5
173.09584	4254.8
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176.44736	745.2
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178.01842	934.2
179.03351	78522.1
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180.03723	4346.8
180.0666	835.0
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182.05205	3319.9
182.11723	1126.5
183.11597	7770.4
185.13268	1245.0
187.14775	1092.0
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191.17917	4968.1
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193.04942	10037.8
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193.1011	1381.6
195.06496	8338.7
195.11763	3916.7
196.09656	2911.9
197.04414	164521.8
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198.04712	11207.4
199.11148	913.4
201.16373	1135.2
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209.13155	3226.3
211.05994	5002.8
211.11179	6250.3
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214.10695	29498.2
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216.11369	1630.8
219.11635	1835.8
220.05849	1075.7
221.0802	12305.0
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223.0948	1683.3
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225.12689	6828.5
226.13242	905.5
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289.14279	9333.2
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301.14285	3998.3
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303.1586	1344.8
305.18942	3629.8
315.15909	4094.8
317.17911	3627.1
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329.21066	4331.7
335.18896	7522.8
337.2038	1412.4
340.26254	1769.7
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356.25558	1014.2
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361.28979	1496.9
370.26834	4457.9
371.22092	184192.9
372.22433	32245.4
372.27319	1076.2
388.20831	1473.8
388.24734	2115.8
388.28448	21273.7
389.22775	6195.5
389.28333	59987.4
389.34012	5082.8
390.07211	3870.0
390.18765	1261.4
390.28925	15460.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004G1
PEPMASS=389.270617
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -37.9984; sirius atomic difference: 1C, -2H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004G1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004G1
SCANS=3677
ADDUCT=[M+H]+
EXACTMASS=388.26331701
FORMULA=N/A
SPLASH=splash10-0079-0339000000-6ec85dadcd345374654a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.08439	59.0
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125.06019	29.0
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128.07799	32.0
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133.10551	38.0
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135.08406	59.0
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142.29616	13.0
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150.11414	43.0
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153.07047	45.0
153.13528	33.0
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END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
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389.39944	20160.6
END IONS

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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004G3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004G3
SCANS=3679
ADDUCT=[M+H]+
EXACTMASS=390.19725404
FORMULA=N/A
SPLASH=splash10-0006-0559000000-db22a57a53ec40fbb7b9
MS2_EXPLAINED_INTENSITY=N/A
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384.19366	240.0
388.25305	188.0
388.75464	72.0
388.87616	140.0
389.13474	236.0
389.14972	292.0
389.19058	708.0
389.24634	3240.0
389.61746	76.0
389.65671	92.0
389.69205	72.0
389.7352	72.0
389.82465	56.0
390.14493	380.0
390.20337	448.0
390.25061	1072.0
390.59521	48.0
390.7265	124.0
391.0354	144.0
391.20865	4208.0
391.25122	432.0
391.2937	208.0
391.66858	192.0
391.70401	52.0
391.77481	92.0
391.81024	188.0
391.94406	80.0
392.16974	148.0
392.20987	548.0
392.24817	720.0
392.36923	44.0
392.40469	180.0
392.97986	80.0
393.0311	152.0
393.19016	832.0
393.22455	1480.0
393.48843	108.0
393.93024	84.0
394.17612	280.0
394.2276	416.0
394.3486	44.0
394.67383	176.0
394.73956	104.0
395.28482	76.0
395.35599	44.0
395.77509	32.0
396.27756	64.0
396.68134	128.0
397.11548	176.0
397.46176	96.0
397.69562	56.0
409.81131	92.0
412.19733	84.0
415.14099	136.0
452.35086	20.0
453.17578	140.0
457.29877	124.0
461.21411	228.0
478.15036	232.0
493.21289	184.0
501.05869	20.0
505.0986	116.0
509.24451	164.0
517.5871	20.0
525.64191	124.0
542.10931	20.0
549.20526	20.0
549.61066	108.0
558.33264	164.0
595.91473	20.0
616.6499	20.0
627.97223	20.0
641.70703	108.0
645.66644	20.0
648.98462	20.0
653.42877	192.0
664.04193	20.0
686.75378	20.0
707.17511	20.0
750.09644	20.0
756.26178	20.0
828.46741	20.0
829.52637	20.0
865.89233	20.0
874.90723	20.0
884.08118	68.0
910.4917	20.0
957.86542	20.0
965.71411	116.0
987.80206	20.0
995.69067	20.0
1088.2251	20.0
1195.08215	20.0
1198.05298	20.0
1231.17114	20.0
1266.97607	20.0
1267.78296	20.0
1373.24536	136.0
1390.44238	20.0
1631.95569	20.0
1646.95227	20.0
1688.39746	20.0
1796.8877	20.0
1866.90552	20.0
1876.0564	20.0
1916.70288	20.0
1926.30652	20.0
1977.29138	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004G4
PEPMASS=391.246755
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -36.0222; sirius atomic difference: 4C, -4H, -5O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00010109986, Digoxigenin CollisionEnergy:102040 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004G4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004G4
SCANS=3680
ADDUCT=[M+H]+
EXACTMASS=390.23945502078
FORMULA=N/A
SPLASH=splash10-05n0-1779000000-647a27f8abec8d1c8277
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01844	1717.8
57.07059	8889.4
58.72876	1741.6
66.3384	1846.8
67.05469	3458.5
69.0704	2249.9
71.08613	10497.4
74.09705	7730.8
81.07028	10229.8
83.08585	3699.4
84.08128	8635.3
85.02844	2475.6
85.06509	3341.7
86.09688	2789.0
87.53305	1700.2
91.05455	2313.0
92.65692	1976.8
92.66237	8503.1
93.07005	4504.7
95.04947	4280.1
95.08586	27213.6
97.06487	4161.7
105.07041	4072.0
106.49152	1959.5
107.08561	9965.4
109.06483	10527.3
109.1016	16190.3
111.04425	3149.0
111.08027	3123.1
115.07612	1932.2
119.08583	9642.2
121.0648	3971.0
121.10122	12873.7
123.08025	4326.8
123.1167	9909.6
124.05665	1921.0
125.09596	3365.4
127.07525	2188.2
129.06924	1991.7
131.04915	2107.2
131.08528	8717.8
133.0287	1988.0
133.10109	15276.4
135.08029	4527.7
135.11671	9212.4
137.0601	9687.2
137.09499	2294.0
139.07458	2692.1
143.08594	3232.1
145.10124	16721.7
147.07997	3669.5
147.11656	15710.8
149.02316	66945.1
149.07405	14873.5
149.09579	3230.0
149.13185	2321.1
153.05457	2568.6
153.09102	4668.5
155.08597	9501.0
157.10103	13478.9
158.05959	2651.4
159.11641	15430.5
161.06059	2681.2
161.09633	2928.0
161.13225	12061.8
162.06702	2641.2
163.07573	3261.7
163.11124	8042.5
163.14772	2330.5
165.05415	2653.1
167.03397	7425.9
167.10622	2353.6
169.10127	8804.2
171.11661	11600.5
173.09631	9186.1
173.13329	3732.7
175.11127	4095.1
177.05453	3354.9
177.09077	2520.6
177.12737	4226.1
179.10663	4228.5
180.11098	2592.0
181.10074	2640.4
183.06578	7662.7
183.11714	4651.6
185.1322	9426.6
189.12613	3687.5
191.1069	3060.9
193.04895	2376.4
193.1227	2441.4
195.11668	7793.7
197.04285	2714.3
197.13245	10205.7
199.11127	3079.7
199.14841	4463.4
201.16376	2436.1
203.14316	3185.2
207.117	3330.4
207.1364	2526.6
209.13205	18229.8
211.14798	21203.3
213.12752	11995.9
213.16342	8939.6
215.14223	4100.5
217.12151	2524.3
219.0632	2215.2
223.14775	10020.2
227.14195	8070.6
229.12177	4177.6
229.15816	9299.9
231.13739	4222.3
235.14777	4399.5
239.14333	4581.8
239.17715	3243.5
241.15907	7473.1
243.13829	9271.6
245.11644	9998.6
245.15477	2569.6
247.13286	11703.2
247.16931	3027.2
249.16318	9016.5
251.14218	4059.9
251.17911	26903.3
252.18513	9379.7
253.19464	23596.1
255.13948	2745.0
255.1709	2094.8
257.15216	2627.3
257.19	3972.9
261.16202	2285.7
263.14191	2338.7
265.15817	2531.4
267.17422	28025.2
268.1796	8849.1
269.18915	37218.8
270.19687	3179.7
271.20557	4839.8
273.14905	8584.7
273.18527	2914.2
277.15833	8446.8
277.19421	18506.5
279.1741	30269.1
285.18427	9521.5
286.18918	3119.5
287.19992	3797.7
289.21649	3603.9
291.20816	10527.6
293.19009	4639.6
295.16937	12873.1
295.20547	20154.2
297.1861	16130.8
301.1947	8875.5
307.20218	3916.9
309.22021	29566.5
313.17978	4291.2
313.21524	16228.1
319.17255	2190.3
319.20486	79747.4
319.24249	2702.2
320.20837	2206.9
325.21555	3831.6
327.2309	17954.5
331.22372	7212.6
337.21545	217456.7
338.21841	7889.5
343.22498	2939.5
345.24301	2187.7
355.22528	137979.3
356.22885	3113.6
373.23584	45944.9
373.2764	2727.9
391.2579	9445.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004G5
PEPMASS=391.246871
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -36.0221; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004G5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004G5
SCANS=3681
ADDUCT=[M+H]+
EXACTMASS=390.239571119245
FORMULA=N/A
SPLASH=splash10-0ldr-1797000000-65ab4bde018712d9614e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.055	3166.3
57.07061	6278.6
57.82987	2364.8
69.03408	2929.3
70.06557	17241.4
71.04961	5614.4
71.08588	6514.6
72.08122	2755.8
72.39593	2540.6
81.0703	20011.9
83.04936	3452.2
85.0649	2830.9
86.09673	4303.0
87.09228	2719.2
92.65852	3635.4
93.07013	15816.8
95.0859	36745.3
99.08085	4108.3
105.06992	14276.9
107.08538	19215.0
109.06486	4303.4
109.10118	16846.9
111.08061	12663.4
119.08558	13459.4
121.06481	14006.3
121.10099	14819.5
123.07999	24480.8
129.06931	3012.4
131.08557	17617.4
133.10129	6580.5
135.08052	4089.0
135.11667	16325.4
137.05971	2983.1
137.09618	11587.0
139.07521	3887.2
143.07043	3468.0
143.08484	5474.6
145.10059	40837.3
147.04669	2719.3
147.1169	35532.7
147.34941	2754.2
149.02296	75033.9
149.09601	10876.0
149.13213	3794.1
153.09055	5064.5
155.08556	11580.7
157.10091	30466.0
159.09241	4356.0
159.11641	37197.7
161.09532	12651.3
161.13231	23842.8
163.1118	4551.4
165.09082	4225.7
167.03334	10791.0
169.10083	14938.6
171.11635	22845.1
173.0961	4828.2
173.13237	10668.6
175.11168	13209.8
175.14763	4102.3
177.09146	4129.6
177.12744	3979.4
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181.09995	3992.7
181.12108	2954.9
183.11679	12870.7
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187.14847	4862.1
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193.12148	3118.9
195.11658	14825.6
197.13133	19482.1
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199.14854	10722.2
203.14282	3849.5
209.13246	16759.5
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211.14815	41843.5
213.12703	10473.6
213.1633	5624.9
215.14268	11751.0
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223.14673	2848.0
225.16273	11383.4
227.14317	10428.8
229.12257	6402.7
229.15807	11691.2
231.13739	11197.6
233.15277	4932.2
235.14867	5715.9
237.16385	4315.2
239.14223	4458.7
239.17833	3998.6
241.1586	2905.7
245.1521	12232.4
247.13155	5347.3
249.14502	4112.8
249.16702	3797.6
251.17911	62113.5
252.18633	54840.3
253.16714	3508.0
253.19438	56677.1
255.13794	3427.6
259.71555	2900.8
263.16339	15236.6
265.15805	3981.2
267.13547	3879.6
267.17377	20672.6
268.18134	3733.9
269.18954	167089.7
270.19684	31387.9
271.2049	38874.1
273.14841	13558.2
277.16333	3642.3
277.19434	25524.3
279.17456	5510.5
281.15411	4199.7
281.18951	3243.3
281.22464	4508.9
283.20557	3031.9
285.18341	6275.3
287.19968	33958.0
289.18073	5103.3
289.21631	12563.8
289.52371	2541.0
291.20953	18830.6
293.18707	3295.4
295.16986	5516.5
295.20465	19491.8
299.16275	9242.8
301.194	11035.5
303.19592	12954.5
308.25702	27849.0
309.18689	6254.7
309.22003	38738.2
311.19727	4035.2
313.17905	16014.4
313.21384	5607.2
319.20502	65493.5
320.20685	3545.1
325.21417	5068.7
327.23132	17703.0
335.52399	3174.4
337.21539	126871.6
345.24222	3146.0
350.26813	3556.7
352.3761	3600.7
352.42557	3452.9
355.22571	181971.8
355.29559	12723.0
356.23044	3465.6
373.23676	94491.3
373.3064	17257.2
391.20297	3542.7
391.24796	15853.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004G6
PEPMASS=391.246879
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -36.0221; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00010109986, Digoxigenin CollisionEnergy:102040 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004G6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004G6
SCANS=3682
ADDUCT=[M+H]+
EXACTMASS=390.239579273301
FORMULA=N/A
SPLASH=splash10-06rj-1698000000-eeb954ccf37842c11679
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01857	2277.5
55.05489	3285.1
57.07059	9057.9
67.05479	9776.5
69.0341	12775.0
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69.95789	1931.5
70.06575	3471.3
71.08606	14211.5
80.65831	2057.9
81.0703	28580.1
83.04948	2608.9
83.08587	4586.0
85.0652	10256.3
92.65838	4344.1
92.66366	5393.5
93.0702	16478.0
95.04903	3214.0
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97.06499	17980.6
101.06007	19502.6
103.03944	3390.6
105.06989	12438.1
107.04933	3366.7
107.08569	15848.5
109.06519	8723.3
109.10093	16848.3
111.08047	8986.1
112.00603	2226.3
113.05921	2377.2
119.08563	20206.3
120.0805	2448.1
121.06458	4666.2
121.10117	20372.3
123.08038	9395.6
123.11658	4226.3
125.05998	3275.7
125.09565	2964.4
127.07539	10465.9
129.05463	22656.7
131.08537	16576.9
133.10095	20439.9
135.1165	14316.1
137.05943	3342.2
137.09615	4976.2
139.07599	3520.8
141.08972	2501.2
143.08539	10421.2
145.10089	20451.6
147.04301	2164.7
147.07944	2600.2
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149.0231	87409.5
149.09615	3131.0
149.13185	4088.7
149.22008	2367.5
153.09036	2753.1
155.08473	18012.8
157.10085	26260.4
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161.09589	9897.0
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162.06747	3538.8
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165.09073	2904.4
167.10573	3847.3
169.10045	34412.7
171.11635	20803.1
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175.14845	4502.4
177.05374	4907.1
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187.14851	3887.9
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219.13728	4554.6
221.13152	11675.1
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225.12752	4760.7
225.16283	8109.4
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227.17854	18810.5
229.12352	16464.1
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251.17865	15709.1
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257.15216	9387.0
263.14261	10843.5
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268.17984	4865.5
269.15277	10000.8
269.18878	10335.1
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271.20441	10827.1
275.17792	10938.4
277.15897	11830.8
277.19492	51788.0
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281.15289	13962.6
281.18948	2198.9
281.22562	2848.4
283.16833	10503.0
283.20065	2515.7
285.18509	10981.9
287.2002	44970.5
291.21048	15160.9
293.18918	32739.3
295.16934	20674.7
295.2052	64322.4
295.23593	4430.1
297.18369	2894.3
299.16467	3284.7
301.19443	20465.1
309.18701	4491.3
309.21976	40369.6
311.19928	11933.1
313.10651	4974.0
313.18015	3774.3
313.21408	30926.1
319.20441	74831.7
325.21918	9242.2
327.23129	29879.4
331.22653	16856.1
337.21527	256584.5
338.21942	10329.8
345.24219	4230.6
354.25006	2803.0
355.1619	2927.5
355.2254	234156.4
356.22964	8745.7
372.26001	2399.0
373.16281	2882.7
373.23526	91675.7
390.30029	4422.3
391.20663	18760.1
391.25098	20038.1
391.30048	4860.4
392.17044	12818.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004G7
PEPMASS=391.246801
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -36.0222; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004G7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004G7
SCANS=3683
ADDUCT=[M+H]+
EXACTMASS=390.239500518226
FORMULA=N/A
SPLASH=splash10-059b-0369000000-29b89c3098d0235c1126
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07052	8371.3
67.05467	5095.8
69.03425	4329.8
69.07055	5595.7
71.91171	5280.0
79.0547	6919.8
81.07024	36211.1
83.08598	11789.2
91.05485	5565.1
92.65887	7162.0
92.66367	8198.9
93.06998	53677.2
95.04934	5823.2
95.08582	65915.2
97.06504	25223.9
103.36858	4918.8
105.07001	22525.1
107.08569	79112.2
109.10142	31907.5
111.01788	5588.9
111.08047	30202.8
119.08561	34883.8
121.06488	6523.2
121.10118	30149.5
123.08023	8802.8
123.11703	8043.7
127.07524	5583.3
131.08536	24316.8
133.10062	39703.4
135.08037	158198.3
135.11664	30403.6
137.09593	20617.6
139.07518	30565.6
143.08577	10065.4
145.10123	32909.2
147.11649	28539.8
149.02316	94579.0
149.09595	6163.7
149.13283	10930.0
151.07481	4911.1
151.11121	8118.7
153.09085	91323.4
155.08582	5180.0
157.10088	38387.1
159.1169	58312.1
161.09592	7762.9
161.13211	23153.9
163.11118	45487.7
165.0899	6701.5
167.10649	65043.6
169.1008	23209.9
171.11691	37400.7
173.13216	20594.0
175.11133	12531.8
175.14694	6155.7
177.09067	20351.0
179.07086	6755.4
179.10649	74238.4
181.80367	5499.5
183.11707	24531.2
185.13231	42139.3
187.14769	7707.6
193.12201	7112.3
195.11713	22428.4
197.13202	53707.4
199.11063	8662.9
199.12909	5091.4
199.14684	14448.2
201.12677	49609.9
201.16519	6107.0
203.14294	21861.6
203.17905	29803.1
207.13837	6829.2
209.13281	9792.7
211.14751	51687.0
213.12692	10398.2
213.16371	21203.8
215.14366	5412.4
215.17909	5847.8
219.13779	18578.3
221.13446	7884.4
221.15332	62070.4
223.14806	19546.8
225.07568	17919.1
225.12915	5853.1
225.16382	11446.7
227.14238	40191.7
227.1799	6726.4
229.12138	36911.1
229.1586	10885.4
231.13783	19875.9
235.14859	7667.3
237.16353	12086.5
239.14278	5916.6
239.17931	21841.7
241.15823	10973.9
243.13741	116249.2
245.15248	11758.4
251.17908	114197.1
252.18495	6123.8
253.15732	10429.8
253.19415	28563.7
255.13818	27709.3
255.17523	18266.4
255.20987	22169.7
257.1535	24899.2
257.1897	21661.8
257.22534	6412.1
267.17261	21113.1
267.21051	26787.0
269.16055	7547.6
269.18918	73307.4
271.17075	6891.4
271.20111	7440.1
273.18616	5491.1
273.22058	23953.4
275.17776	7522.6
277.19452	40964.5
279.17563	24206.6
279.21054	118815.0
281.19754	6130.8
281.22821	19310.1
283.16873	12107.1
285.1853	5142.0
285.22214	5651.5
285.25647	9924.2
287.20026	25893.1
291.2113	41377.6
293.18878	20834.3
293.22513	23234.5
295.16888	34293.9
295.20529	79978.3
295.23709	10305.9
297.18448	983726.8
297.95352	5215.7
298.18759	32764.1
299.2366	10412.0
301.19461	23185.1
309.22064	146658.0
311.19952	21189.3
313.21481	55927.1
313.24887	10251.9
315.15784	11944.6
315.19495	396874.1
315.22333	11363.1
316.19833	11319.7
319.20493	138765.1
319.24155	6316.3
327.2308	104005.2
331.22601	40758.5
331.26175	6710.0
336.23746	7178.1
337.21524	581576.1
338.2186	33516.5
345.24167	244609.3
354.25009	36297.0
355.22495	585081.4
356.23047	23331.1
372.25635	7875.3
373.23599	929444.4
374.23914	49629.0
391.20676	24602.0
391.24826	47435.0
391.29395	7948.8
399.70557	5683.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004G8
PEPMASS=391.246954
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -36.022; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004G8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004G8
SCANS=3684
ADDUCT=[M+H]+
EXACTMASS=390.2396535257621
FORMULA=N/A
SPLASH=splash10-05n1-2898000000-f5d24a1d5f8dfbfe417e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.0706	10957.1
61.29586	1087.2
69.03425	1491.5
69.07016	1520.3
70.06564	7089.6
71.04985	1353.2
71.08627	9840.7
72.08105	5803.1
81.0702	6151.3
84.08133	1666.5
85.06532	2263.5
86.09699	2944.3
88.89795	1353.1
93.07066	10104.9
95.04896	2320.3
95.08591	8793.9
105.06968	5188.9
107.08596	7065.3
109.06464	4441.8
109.10138	2652.4
111.0809	2297.1
115.99128	1248.5
116.0707	1598.9
117.06978	1686.3
119.08606	5437.9
121.06514	5511.2
121.10178	5834.8
123.08102	2139.6
124.05021	1197.5
125.09589	1300.0
127.07503	1230.0
131.08569	4350.9
133.10141	2946.8
135.08057	1679.3
135.1163	1982.3
137.06006	4983.5
139.07559	2404.2
143.08485	1707.8
145.10089	7409.6
147.08031	1850.7
147.11583	2292.2
149.02287	84215.9
149.13164	1190.3
155.08522	5549.7
157.10127	6736.6
159.11684	6931.8
161.09579	2354.1
161.13071	1644.0
163.11189	1809.1
165.72321	1164.6
167.03397	7806.3
169.10034	6611.1
171.1161	2930.8
173.09476	5389.6
173.13147	1944.5
175.11223	1275.5
179.1066	1682.2
181.10089	1826.3
181.1217	1293.7
182.51221	1296.3
183.11703	5086.4
185.13109	2847.0
195.11676	6614.2
197.13293	6296.6
199.14853	4116.2
201.12755	5172.8
201.16544	1460.5
207.11766	1987.5
209.13336	13127.3
209.15097	1400.9
210.13841	2441.5
211.14742	6208.6
213.1279	8177.2
215.14325	2519.4
221.13144	2831.8
221.15327	2012.8
223.14731	5613.1
225.12679	5055.8
227.14207	12010.1
229.15904	1379.7
231.13922	2254.2
235.14659	2608.6
235.17053	1927.3
239.14331	5550.7
239.17839	1980.6
241.15868	1999.8
243.13492	4095.0
245.15373	5171.1
247.14619	1435.6
249.16304	4345.5
250.16948	4338.6
251.17825	5104.1
257.15359	2676.2
263.14227	5790.0
263.17871	1925.4
265.15771	7585.3
267.17569	7263.4
268.18069	10658.0
269.19168	1861.1
271.17126	1735.9
271.20514	1401.4
275.17917	2591.2
277.1637	10008.4
277.19476	12188.3
279.17508	12044.9
281.18976	5629.2
286.1926	21001.7
287.20081	5246.4
291.20746	2375.7
293.19229	1556.9
295.1687	6690.2
295.20718	8620.8
297.18454	6106.8
299.20145	4377.9
301.19434	6313.0
309.21893	11493.9
311.20343	1374.0
313.21774	6791.7
319.20609	50505.3
327.22968	2344.6
337.17426	2687.9
337.21555	74004.9
337.25058	1085.7
338.99014	1332.8
355.22519	40766.8
355.26358	2207.9
361.2442	1309.4
373.2359	22449.8
391.24695	5296.6
397.23047	1280.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004G9
PEPMASS=391.246808
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -36.0222; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00010109986, Digoxigenin CollisionEnergy:102040 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004G9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004G9
SCANS=3685
ADDUCT=[M+H]+
EXACTMASS=390.23950762496
FORMULA=N/A
SPLASH=splash10-052k-2869000000-97c22a39ae97bb52d00b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.13999	3162.1
57.07052	17482.6
68.50888	3595.4
69.0341	3875.3
70.56322	3471.0
71.08611	6905.3
74.24747	4131.9
76.03986	7441.0
76.40902	3164.1
79.68503	3226.8
81.07037	27557.7
83.04975	3397.1
85.06513	5679.6
91.05482	5489.8
92.66031	18288.6
93.07001	17452.6
93.07553	3083.0
95.08581	45209.8
97.065	74070.2
99.04446	5196.8
99.08057	4957.8
100.14257	3641.6
102.43784	3227.0
105.07011	14156.8
107.08591	24338.7
109.06522	5630.0
109.10161	15049.2
111.08013	6532.5
113.09632	3985.7
119.08548	15769.1
121.06472	19633.7
121.10116	37348.2
123.08028	7160.8
123.11681	6570.3
125.06001	13698.5
125.09604	4944.4
131.08563	8750.4
133.10135	43117.9
135.08025	20048.6
135.11667	30292.5
137.09573	5156.9
139.07545	3293.9
143.08488	15332.7
145.10124	24895.8
147.0802	22418.7
147.11678	33005.6
149.02315	85033.8
149.09624	8087.0
149.13234	16453.2
151.11194	4790.1
153.09067	7878.2
157.10109	24223.9
159.11676	40813.0
161.09598	24601.0
161.13185	25669.0
163.11111	21599.7
167.10684	8367.4
169.10089	22894.0
171.11665	32273.2
173.09613	34329.1
173.132	18255.2
175.11118	37969.8
175.14799	4451.9
177.12738	4714.9
179.10626	25933.5
181.12244	8821.9
183.11641	17489.3
185.13254	16242.0
187.11163	8919.7
187.14795	7309.2
189.12723	19327.5
191.10651	3971.8
193.12242	18255.5
195.11696	62132.0
195.13533	6426.2
197.13199	15380.7
199.11143	6900.0
199.14827	20667.5
201.12712	19551.2
201.16331	5763.7
207.06181	4132.6
207.1174	5260.5
207.13742	7824.2
209.13222	14177.2
211.14832	18326.6
213.12785	34369.6
213.1633	16765.2
215.14268	18828.9
219.13733	4589.5
221.15381	13421.3
223.14774	14289.5
227.14258	23738.9
227.17917	6690.8
229.12254	4795.2
229.15712	8278.6
231.13777	21648.1
233.15329	6999.0
235.14821	8140.1
237.1646	4736.0
239.1424	14068.3
239.1787	4732.1
241.15791	29573.6
243.13812	5600.6
245.15236	8683.8
247.16817	6612.8
249.18571	13956.4
251.1788	24223.9
253.15941	4278.2
253.19505	7283.3
255.14177	4959.4
259.16867	21103.6
267.1731	21371.8
268.18182	19599.5
269.18903	60043.6
273.14603	3978.8
275.17856	9039.7
277.19437	19396.4
279.17374	32768.7
285.18707	5344.6
285.22165	3845.3
287.20041	8740.3
291.21008	19000.6
293.18854	18744.7
295.17126	9338.8
295.20459	89937.2
297.18521	77589.9
301.19421	13787.7
309.22153	42846.6
311.19946	8121.3
313.21439	32153.5
315.19482	22695.6
319.2052	85234.1
319.23886	6441.5
327.2319	24168.0
329.20697	4913.8
337.21573	223574.3
337.25137	19610.1
338.22296	4314.9
345.24216	22150.6
354.25284	6310.3
355.22504	340153.4
355.26218	45399.7
356.22852	8430.1
372.25955	7648.1
373.19095	5649.4
373.23547	129294.5
373.27481	6480.6
391.20035	38009.1
391.25195	68665.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GA
PEPMASS=391.247924
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF; spectral match to CCMSLIB00010109986, Digoxigenin CollisionEnergy:102040 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GA
SCANS=3686
ADDUCT=[M+H]+
EXACTMASS=390.240624386568
FORMULA=N/A
SPLASH=splash10-0abi-0439000000-35393c68bf31b05534a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.45345	4355.1
53.62489	4834.7
54.38348	3604.1
67.05485	5826.7
69.0344	4483.1
69.07049	9739.5
81.07059	31384.2
85.02905	16799.0
90.75027	5041.5
91.05453	6963.6
93.07037	18474.8
95.08594	28064.2
104.18887	4731.8
105.07028	20825.9
107.04945	5961.8
107.08599	38543.7
108.21999	5571.5
109.06509	8798.7
109.10152	20962.8
117.07014	12019.6
119.08583	38405.6
121.06517	10836.5
121.10136	43411.1
123.08054	8727.2
123.11705	9088.4
125.06026	12946.8
125.09613	6841.4
127.0392	14204.4
129.07016	6016.8
131.08575	29159.2
133.10123	39536.6
135.04469	5702.0
135.08122	6051.8
135.11707	40325.5
137.09712	6585.0
143.08548	16446.1
145.04991	10099.5
145.10153	47589.7
147.08055	12547.7
147.11681	52319.4
149.13248	17307.4
151.11241	6794.1
153.05426	28582.9
155.07065	7444.6
155.08569	6960.9
157.10115	21635.2
158.99712	9506.2
159.11697	66912.1
161.09641	9197.4
161.13222	31757.8
163.07518	11454.2
163.11191	9681.4
163.14793	5958.0
169.10074	8071.3
171.11682	17516.1
173.09595	5231.4
173.13264	23335.2
175.07567	10442.1
175.11113	6325.9
175.14799	14305.1
177.09103	18605.6
177.1266	7329.0
179.10696	10292.6
181.1011	7330.1
183.11603	12448.6
183.49194	4838.4
185.11734	5835.0
185.13168	27354.4
187.14825	12587.2
189.09113	41422.6
189.16391	7019.8
191.10689	19211.0
195.11665	12310.4
197.1324	15462.5
199.14796	21443.8
201.12805	7397.0
201.16443	17394.0
203.10667	17777.8
203.14392	6945.4
205.12263	11994.3
207.10118	9941.4
209.13254	20771.6
211.11214	8208.9
211.1485	23185.3
213.12804	9521.8
213.16367	21971.4
215.10651	10128.3
215.14415	5614.3
215.1804	6258.0
217.12248	13877.3
217.15921	10037.3
219.0164	11000.2
223.14798	9464.0
225.16461	11193.2
227.10635	13712.8
227.14314	16907.2
229.12263	33604.4
229.15897	15342.6
231.1376	22176.8
235.14938	11877.9
237.16382	18212.2
241.12173	9243.7
243.13826	34256.2
243.17432	7328.7
245.1545	7892.9
249.16377	8129.7
251.17963	20955.2
253.19511	9478.4
255.13789	19666.5
257.15387	10015.5
267.17441	18930.8
269.15277	7053.7
271.17047	6804.2
277.19449	35125.9
279.14224	17052.7
279.17499	8857.0
281.15372	11548.9
281.2261	10127.4
285.18539	13478.0
288.14822	15870.5
291.21036	63137.8
293.13983	18269.8
293.19366	7938.6
293.22656	19627.4
295.17062	13088.4
295.2052	31742.1
300.1478	12384.0
301.19467	18202.2
309.15262	9367.4
309.18643	11476.6
309.22076	111756.5
311.23526	14041.2
313.21576	20770.3
314.14661	13954.0
319.20517	92270.3
323.1514	63798.4
323.65146	11009.7
325.2168	7037.5
327.23221	17946.4
332.15524	37094.2
336.50833	6213.0
337.18387	9979.0
337.216	549231.6
341.16272	23224.4
343.66412	7015.8
350.16669	37023.0
350.66797	8872.3
355.22668	647374.4
373.2374	484409.2
391.24994	41082.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GB
PEPMASS=391.247964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -36.021; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GB
SCANS=3687
ADDUCT=[M+H]+
EXACTMASS=390.240664232886
FORMULA=N/A
SPLASH=splash10-00dj-3955000000-155882ced2c1fc2d1b92
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.2366	1596.1
55.0184	3464.2
55.05474	15707.7
57.03399	6777.6
57.07042	13476.4
57.50204	1528.7
59.00311	1654.9
59.04963	1833.3
61.5687	1644.6
65.67387	1442.5
67.05292	2881.7
67.05463	39292.7
67.05644	1739.2
69.03385	8074.5
69.07027	23776.2
70.0655	14782.3
71.0495	11251.5
71.08589	21014.6
71.44827	1556.6
71.45029	1674.2
72.08113	4241.6
72.08923	1898.4
73.06509	2355.7
74.62737	1790.4
79.05447	32483.1
81.0335	1921.5
81.06769	3054.4
81.07011	74435.1
81.07191	1136.6
82.07331	4829.2
83.04929	8324.6
83.08568	15375.7
84.08101	3303.9
85.02848	2379.0
85.06499	12130.9
85.10118	1928.4
85.79272	2040.2
86.06017	2108.8
86.09661	6645.6
86.36813	1680.4
87.04407	5062.7
87.04678	1511.1
87.09182	2690.5
91.05428	29978.0
91.89165	2213.0
93.06998	79527.7
93.073	3864.3
94.07322	4867.2
94.07598	2003.4
95.04926	18752.2
95.0856	97150.1
96.08889	5068.0
97.0226	1972.9
97.06487	21606.6
97.1013	13573.2
99.0441	13378.6
99.08051	12309.3
101.05983	8307.4
105.06995	49270.4
106.0732	2046.3
107.04916	4416.8
107.08559	72231.1
108.08897	3760.3
109.06483	13137.8
109.10132	37955.2
110.10459	2768.9
111.04423	3925.2
111.08047	33084.1
113.05957	5688.2
113.09615	5077.1
115.03899	2795.1
115.07544	2570.6
116.07069	25484.8
117.06998	20001.7
117.1282	1741.9
119.08559	75527.0
119.08994	3819.9
120.0808	4878.4
120.08905	3878.5
121.0648	13195.4
121.10125	67192.6
122.10454	6341.0
123.07737	1744.6
123.08053	19079.6
123.11691	20465.7
124.08405	3167.0
125.05984	16459.0
125.09618	13658.5
126.06312	2091.6
127.07542	8198.9
129.06989	9890.3
130.41975	1705.8
131.0856	34281.5
132.08104	2423.0
132.08881	2156.1
133.06473	3905.0
133.10124	68849.6
134.10443	3791.7
135.08046	44773.0
135.11685	46645.9
136.08405	3621.8
136.12059	3915.3
137.05981	3911.8
137.09615	27699.4
137.13252	7436.2
139.0755	7975.8
139.11176	7612.2
141.05461	1817.8
141.09116	4697.4
143.08557	21673.6
144.08887	2494.3
145.10123	49475.5
146.10466	5260.5
147.08055	8842.6
147.11688	45340.5
149.0235	83958.0
149.02956	4017.3
149.09627	30408.6
149.13255	21849.3
150.02675	7718.9
150.09146	8289.3
150.0997	1975.4
151.07513	8868.9
151.11188	14409.0
153.05475	2022.1
153.09123	6493.9
153.12756	4619.6
155.08554	5674.9
155.10684	4986.0
156.11015	2113.8
157.08611	2003.5
157.10138	33593.2
157.12302	2256.3
158.10422	3418.9
159.08057	4677.9
159.117	61168.5
159.87312	1753.5
160.12013	6348.4
161.09625	14332.5
161.13258	28139.2
162.05467	2288.4
162.13589	3278.9
163.07532	1858.2
163.11186	17668.5
163.14847	8639.7
165.09102	5550.0
165.12759	3480.1
166.08604	1923.5
167.034	11719.4
167.07056	3000.9
167.08545	2147.2
167.10675	7435.7
167.14313	2648.1
169.08612	4807.1
169.10124	20852.0
171.11702	35179.0
172.12032	5329.5
173.09607	8408.8
173.11725	3827.2
173.13268	33285.4
174.13596	3770.9
175.11157	8395.6
175.14824	12236.3
177.09119	4749.3
177.12758	15392.2
177.1638	4942.2
178.08643	14465.8
179.10664	6102.9
179.14328	2651.7
181.10121	3498.3
181.12244	6240.7
183.10208	2544.4
183.11682	23564.2
184.12045	4272.4
185.09624	4402.7
185.13258	36301.7
186.13576	6732.0
187.09641	4741.4
187.11185	9143.5
187.14821	19922.8
189.11195	3962.4
189.12744	7004.6
189.16388	5523.5
191.10678	5365.2
191.14319	3500.8
193.12248	3984.2
193.15929	2755.7
195.10182	4638.0
195.11693	20221.3
195.13773	6904.4
197.13237	14520.9
199.11171	3287.2
199.14807	19830.7
200.15239	2316.1
201.12759	10199.3
201.1637	9260.0
202.13081	2482.8
203.12712	1993.5
203.14291	10462.3
204.14616	2795.0
205.12242	5246.1
205.15884	3090.7
207.11737	4326.8
207.13812	5146.5
209.11719	4608.7
209.13248	10120.4
209.15376	2524.6
211.11214	3862.9
211.13301	2441.7
211.14832	13194.4
213.12756	29501.0
213.16396	23124.5
214.13103	6252.2
214.16728	4064.5
215.14314	7554.7
215.17961	7769.1
216.18318	2147.9
217.12189	2291.4
217.1586	5579.0
219.13846	2653.0
219.17435	5710.3
221.13242	6246.3
221.15364	6585.2
223.13251	2178.7
223.14822	8826.0
225.1277	4636.0
225.1638	13653.4
227.1433	19846.9
227.17984	11363.8
228.1468	2332.1
229.12282	11552.8
229.15872	17168.4
229.1956	2929.4
231.13815	16321.4
231.17433	4276.2
233.13235	3831.0
233.15347	4613.6
235.14859	5126.8
235.1692	5775.3
237.12773	4839.5
237.14998	2238.6
237.16393	9854.2
239.14325	14895.5
239.16884	2550.5
239.17949	15169.4
240.14655	2655.0
240.18289	2499.2
241.15886	7284.9
241.19516	9377.8
241.76576	2143.9
242.19818	2370.3
243.13815	3556.3
243.17442	6579.2
245.15468	11606.1
247.16968	6888.9
249.16386	4501.6
249.18539	5479.8
250.15559	4889.9
251.17986	7680.6
253.15909	6543.7
254.20232	2110.3
255.1747	4872.2
255.21043	5243.5
257.15402	7013.6
257.18979	15836.6
258.1929	2178.2
259.14767	2167.0
259.17001	4151.8
259.2059	6944.3
261.16418	7983.3
261.18448	3525.8
263.14304	2787.8
263.17828	4231.4
265.15897	3984.2
267.17453	18155.8
267.21057	4144.8
269.19019	9624.0
270.19366	3938.3
271.16919	3764.4
271.2056	2809.6
273.18466	5003.6
275.1796	6244.1
275.20074	64770.1
276.20422	6678.1
276.23178	2479.3
277.15753	5581.9
277.1814	2966.8
277.19516	18984.6
277.21631	40953.6
277.23239	3315.1
278.19824	5937.0
278.22018	4087.6
279.17459	46235.0
279.21057	12253.7
280.17792	7772.6
281.19092	12638.4
281.22629	6755.0
283.16904	3811.5
283.2048	2144.6
285.18518	8917.5
285.22202	2866.6
286.22528	2112.8
289.18008	2295.9
291.19513	5239.4
291.20987	4439.7
292.22717	3476.2
293.19022	22591.4
293.21097	13360.2
293.22543	3873.7
294.19366	6380.8
295.20602	23397.5
295.22583	3583.2
296.20865	4589.3
297.18527	34075.8
297.22125	16478.1
298.189	9991.7
298.22592	2468.0
299.20001	6148.2
301.19574	7452.9
301.21591	3626.4
303.2113	4761.8
303.23248	4928.0
309.22116	18697.1
310.22476	5159.0
311.23755	8442.3
313.21603	6747.0
315.19586	4454.8
319.18829	3998.7
319.20624	54014.6
319.22629	5415.4
319.24301	4018.4
320.21002	13040.9
320.22821	3044.3
321.22189	24705.0
327.23257	18345.1
337.21686	78938.4
337.23712	6550.4
337.25494	4151.7
338.22015	26599.8
338.23962	3931.6
339.16284	4131.9
339.2142	2343.1
339.2326	39831.3
342.48007	2661.0
343.23074	2133.2
345.24277	12922.7
355.22739	65411.5
355.26315	64212.0
355.28073	1529.0
356.23178	17301.4
356.2666	22488.4
357.17279	19192.0
357.24197	17525.1
358.17722	4835.8
370.22427	2184.0
372.26181	7043.1
373.23758	254364.2
373.27563	6591.0
374.24136	65208.3
374.26889	1846.8
374.27689	3434.3
375.25314	65269.4
390.26443	6190.2
391.20996	4243.9
391.24597	10321.1
391.2709	3249.5
391.29608	6866.8
392.24298	3202.9
392.25342	2860.3
392.27899	21229.3
393.22516	10983.2
393.26434	5936.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GC
PEPMASS=391.248413
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -36.0206; sirius atomic difference: -4H, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GC
SCANS=3688
ADDUCT=[M+H]+
EXACTMASS=390.24111251446703
FORMULA=N/A
SPLASH=splash10-0592-3943000000-94d81e196eb6d5593ce8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.46414	1079.8
55.01844	2157.1
55.05478	7192.1
57.03399	2854.6
57.07043	12899.3
59.04961	1309.8
62.93479	1093.5
67.05463	26807.8
68.04996	1162.2
69.03387	5600.5
69.07027	17761.0
70.06552	13236.4
71.04951	8307.1
71.0859	15066.7
72.08115	8549.0
73.02898	1468.6
79.05447	17167.0
81.03378	2959.6
81.07014	40969.5
81.07241	2850.2
82.07339	2001.8
83.04935	12398.9
83.08578	12133.7
84.0528	1333.5
84.08102	6919.4
85.02865	2062.5
85.06499	11382.0
86.0603	5265.2
86.09662	11953.6
87.09174	2797.5
88.07574	2148.9
89.11906	1358.6
91.05434	11153.2
91.89317	1517.7
93.07003	42083.3
94.07337	3209.9
95.0493	15354.0
95.08565	42010.9
95.94769	1447.3
96.08888	2597.4
97.06496	21918.1
97.10136	15035.6
99.04419	6055.4
99.08057	11194.3
101.0599	6292.8
104.07052	1326.2
105.07008	22022.6
107.04916	5160.9
107.08569	51920.1
108.08909	4012.9
109.06501	14233.0
109.10136	40326.3
110.1047	3396.5
111.04436	3188.6
111.08069	16996.2
111.11698	2743.3
113.05998	7969.8
113.09627	2439.2
115.07562	5103.6
116.07076	2783.4
117.07011	7733.7
119.0857	29684.0
120.08105	7841.1
121.06494	7612.4
121.10133	32382.7
122.10462	3510.5
123.04411	3568.0
123.08057	10650.1
123.11698	24017.1
124.08395	1750.8
124.12038	2669.6
125.05988	8935.6
125.09633	22303.8
126.02221	8908.8
127.0756	3751.4
127.11186	4944.5
128.10721	2321.4
129.05487	2183.2
129.06999	4254.6
130.08643	3668.8
131.04924	1786.8
131.08571	12599.1
132.08911	2181.4
132.10197	1572.2
133.06509	2756.9
133.10139	28974.6
134.10452	2041.6
135.07545	2137.6
135.08061	33496.8
135.11691	25433.5
136.07582	2723.9
136.08401	2792.1
136.12048	3890.2
137.06	3748.6
137.09641	15207.8
137.13275	10396.2
138.09982	1914.2
139.07562	6573.3
139.11194	29198.0
140.1156	1567.8
141.05487	2121.7
141.09114	3982.8
143.07053	1862.8
143.08562	8525.6
143.10677	2090.6
145.06531	1606.6
145.10138	20473.7
147.08072	9358.4
147.11693	19884.0
148.03954	6565.1
148.12042	1498.0
149.02356	80227.1
149.0602	2589.1
149.09641	13874.7
149.13266	17502.0
150.0269	8949.1
151.07562	6043.6
151.11205	17045.2
153.09122	11959.4
153.12764	6192.4
154.09467	1923.3
154.12288	1857.4
155.08595	3716.3
155.10693	15594.4
157.06517	1854.9
157.0864	1734.3
157.10144	9268.2
157.12296	1815.7
158.10419	2024.6
159.08067	3559.7
159.11713	26056.0
160.12047	3600.1
161.0963	8804.4
161.1326	14714.8
162.09982	1839.0
162.13611	3153.2
163.11186	18198.5
163.14835	5787.0
165.09114	10855.0
165.12761	5072.6
166.08658	3898.8
167.03409	9000.4
167.04382	1413.7
167.07033	2347.3
167.10675	5034.0
167.14334	1623.6
168.10985	1761.0
169.08617	1833.9
169.10162	6337.5
169.12267	3582.5
171.10162	8811.0
171.11694	14497.8
172.12035	2008.6
173.09651	5571.7
173.11745	17871.5
173.13264	13854.6
175.11212	7498.1
175.14841	8105.8
176.11508	1905.3
177.09119	5658.6
177.12749	6853.0
177.16409	3865.4
178.13054	1488.2
178.15919	3377.8
179.10678	5465.7
179.14319	3049.1
180.10202	4284.7
180.10985	1499.6
181.08575	1817.4
181.101	2806.7
181.12254	10219.1
183.10234	2992.6
183.11679	6583.3
185.09636	2637.9
185.11769	1557.1
185.13263	11131.8
186.13606	2886.9
187.09683	1632.0
187.11174	6219.5
187.13319	3110.2
187.14796	7262.5
189.09085	2515.3
189.1123	14135.9
189.1275	5275.6
189.16403	3621.2
191.10667	8354.2
191.14302	3251.8
193.12257	9032.9
193.15881	1989.4
194.24089	1601.9
195.1015	2047.0
195.11705	7692.1
195.13795	4704.1
196.12096	2309.8
197.11732	3086.3
197.13266	13931.2
199.11214	4571.9
199.14815	8643.6
200.15282	1816.2
201.0914	1639.9
201.11282	1744.9
201.12749	9126.4
201.16389	3570.5
203.10678	3119.7
203.14363	6831.3
203.17935	3294.0
205.12285	3746.5
205.15909	2919.4
205.19478	1456.3
207.10042	1961.3
207.13835	3083.9
209.11761	5198.1
209.13283	4356.0
211.13339	2308.0
211.14842	6545.1
212.15208	2691.9
213.12794	5734.1
213.16414	8365.3
215.12819	3658.5
215.14346	5976.6
215.17995	5302.1
217.12274	1781.4
217.15915	3476.4
219.13811	5222.6
219.17438	3113.6
221.15404	10292.3
222.15762	1702.4
223.11229	1965.6
223.13242	1774.3
223.14859	8477.5
223.17018	1966.7
225.16418	9322.5
226.16681	1579.0
227.1279	12130.7
227.14331	5283.2
227.17964	4617.0
228.04788	11522.0
229.123	4709.5
229.1591	3847.7
229.19534	2112.8
231.10179	1694.4
231.12152	2956.1
231.13835	3659.0
231.17488	3471.6
233.15436	1782.3
235.13292	2002.1
235.14851	3666.0
235.16963	4134.2
237.12593	1394.2
237.14867	1812.7
237.16461	2860.5
239.14328	1510.1
239.17932	4417.8
241.159	5019.2
241.1954	4254.8
243.13852	13906.7
243.17493	4343.3
244.14215	4043.6
245.15361	2614.6
245.19055	2721.9
247.13284	2178.2
247.16939	4235.1
249.14906	1360.5
249.16348	2710.1
251.14304	1577.4
251.17931	7438.8
252.18402	1943.2
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276.20456	2082.6
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277.21667	25866.9
278.22006	2020.7
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291.19604	6783.0
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297.1853	77858.5
298.18878	19654.1
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337.19778	2773.4
337.21686	36811.8
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338.22116	9839.2
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339.17938	2784.9
339.25302	5256.5
345.24341	9983.1
346.24588	2004.6
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355.22772	37363.7
355.26349	16679.4
355.29532	1580.0
356.23123	8428.8
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357.19278	1699.5
357.25748	1964.6
365.03287	1583.5
372.263	3930.0
373.23776	132798.3
373.27548	7500.6
374.24127	32956.3
374.27722	2362.7
375.26431	4432.2
390.26776	1659.8
391.1727	4584.2
391.20956	8641.1
391.24722	12837.9
391.29532	21111.9
391.31873	2364.8
392.24936	7862.5
392.28043	4939.5
392.30112	3052.8
393.22372	3844.0
393.27573	9234.9
393.31213	7035.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GD
PEPMASS=391.262443
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -36.0066; sirius atomic difference: 4C, -4H, -5O; buddy atomic difference: 4C, -4H, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GD
SCANS=3689
ADDUCT=[M+H]+
EXACTMASS=390.255142561597
FORMULA=N/A
SPLASH=splash10-0zfu-3895000000-c853c6b34708300fab80
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.0496	501381.7
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142.078	7561.8
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149.09584	28036.7
155.07222	13132.7
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213.16295	45229.2
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289.19547	35719.7
291.17676	11490.7
291.21036	52677.3
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299.17929	13784.4
300.08658	6320.3
301.19357	38048.8
302.20398	13240.1
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319.20496	24998.7
320.21292	7499.1
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325.21725	10631.9
331.2059	13192.9
333.22089	51148.5
335.23633	10704.8
345.25821	26934.1
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355.24069	40756.4
363.26691	29169.8
373.20398	8594.7
373.2522	247676.0
373.30157	7144.5
378.73502	6714.8
391.26233	1049975.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GE
PEPMASS=391.263454
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -36.0055; sirius atomic difference: 4C, -4H, -5O; buddy atomic difference: 4C, -4H, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GE
SCANS=3690
ADDUCT=[M+H]+
EXACTMASS=390.25615436117903
FORMULA=N/A
SPLASH=splash10-06r7-1793000000-376fcee0ceea9eb6fad0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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63.9921	5841.9
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77.03962	7669.6
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118.04572	6806.4
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373.25275	379079.7
373.3031	10461.8
391.12119	70777.8
391.16171	19390.3
391.26306	2376465.8
391.36713	10685.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GF
PEPMASS=391.284467
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=41.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -35.9845; sirius atomic difference: 1C, -3O; buddy atomic difference: 1C, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GF
SCANS=3691
ADDUCT=[M+H]+
EXACTMASS=390.27716654
FORMULA=N/A
SPLASH=splash10-00b9-0759000000-e894661afe4ca998fd14
MS2_EXPLAINED_INTENSITY=N/A
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192.18291	31.0
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201.10001	34.0
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203.14227	58.0
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GI
PEPMASS=392.269226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -34.9998; sirius atomic difference: 2C, -5H, 3N, -6O; buddy atomic difference: 2C, -5H, 3N, -6O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GI
SCANS=3694
ADDUCT=[M+H]+
EXACTMASS=391.261926074219
FORMULA=N/A
SPLASH=splash10-0kk9-0983000000-b58b88e83d275bbf69fa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GL
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GL
SCANS=3697
ADDUCT=[M+H]+
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GM
PEPMASS=393.276162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=15.0
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FILENAME=C23_library_final.mzXML
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GM
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394.28427	444.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GN
PEPMASS=393.277161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -33.9918; sirius atomic difference: 4C, -2H, -5O; buddy atomic difference: 4C, -2H, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GN
SCANS=3699
ADDUCT=[M+H]+
EXACTMASS=392.26986064
FORMULA=N/A
SPLASH=splash10-054n-1932000000-b13edb35c63ba1ad0fc1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=20.0
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GO
SCANS=3700
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GP
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MS2_EXPLAINED_INTENSITY=N/A
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1279.00659	80.0
1546.34241	68.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GQ
PEPMASS=397.237205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -30.0318; sirius atomic difference: 2C, -6H, -3O; buddy atomic difference: 2C, -6H, -3O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GQ
SCANS=3702
ADDUCT=[M+H]+
EXACTMASS=396.229905060289
FORMULA=N/A
SPLASH=splash10-0fvl-1494000000-61ecd405d28521348a3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05465	5346.6
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83.04907	2322.5
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84.04425	9071.2
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91.05437	6717.3
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196.12471	1641.3
197.09515	2007.0
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198.1367	1824.9
199.11183	7781.7
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362.22052	24939.1
370.23682	12449.1
373.22614	22602.0
374.2298	5303.8
379.22647	107235.9
379.29706	17239.8
380.22589	22042.8
396.24127	6306.6
396.30298	10525.7
397.23749	29163.0
397.31018	60742.6
397.38516	2203.3
398.23074	22560.0
398.31421	8455.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GR
PEPMASS=397.27409
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -29.9949; sirius atomic difference: 3C, -2H, -4O; buddy atomic difference: 3C, -2H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GR
SCANS=3703
ADDUCT=[M+H]+
EXACTMASS=396.26678996727
FORMULA=N/A
SPLASH=splash10-002b-2948000000-c0e653085a07d538a105
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05464	40134.8
56.96142	12346.2
61.29145	10652.6
61.55954	10943.9
62.11885	10906.6
64.97631	13977.6
65.35673	11007.8
67.05441	43233.1
68.25748	12031.9
69.07036	74426.7
71.04958	12110.1
71.08571	21617.0
71.71304	11344.7
79.05419	45987.2
81.06622	13964.7
81.07005	186482.9
83.08551	42578.6
85.06502	64816.7
91.05411	31632.1
93.06985	184343.0
95.07974	16128.8
95.08549	245262.0
97.06457	29115.9
97.10085	21850.6
105.06992	123393.7
107.04881	24636.0
107.07913	15779.2
107.08558	242261.2
109.0643	40327.9
109.1012	215200.8
111.07322	15918.1
111.08046	286523.7
113.09607	230876.4
119.07726	18544.2
119.08549	198496.8
121.06476	26198.5
121.10126	83547.6
123.08015	22409.2
123.11648	51637.1
125.05934	19339.4
125.09574	19344.1
129.06961	18132.8
131.08485	60624.1
133.06471	18603.1
133.10118	283960.6
135.07979	39507.6
135.11667	82145.4
137.09596	26449.8
137.13213	21421.4
141.06998	15127.6
143.08542	66791.3
145.1011	210695.9
147.07991	15985.0
147.11679	175013.6
149.09531	30240.4
149.13271	31068.8
151.11122	46341.6
155.08507	25234.7
157.10138	128192.7
159.07979	25743.8
159.10449	15645.1
159.11676	177316.8
161.09619	106347.1
161.13264	131487.3
163.11093	54526.6
163.14758	36009.7
165.12643	20704.9
167.10675	15489.8
169.10088	23534.1
171.07999	30980.0
171.11665	89842.0
173.0849	13257.3
173.09628	146155.5
173.13251	91024.6
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175.14725	52181.6
181.09999	31731.7
183.11679	64258.1
185.09592	16107.6
185.13258	134944.5
187.1111	44689.0
187.14813	135123.6
189.12733	62564.4
191.10689	163255.1
193.10104	20270.9
195.11594	60227.5
197.13246	68562.4
199.11165	28705.9
199.14827	71497.6
201.12645	51736.9
201.16382	75929.0
203.14233	21367.7
203.17799	41618.5
205.12186	22491.7
207.1172	87906.4
209.13245	85005.8
211.14874	76565.9
213.12682	30631.9
213.16321	32761.2
215.1427	34481.8
217.15829	27407.8
220.12354	15893.9
221.13284	28342.9
223.14731	43153.4
225.12639	30256.4
225.16252	50123.2
227.14268	42275.5
227.1788	65219.6
229.15736	42998.3
233.13162	27038.4
235.14807	65351.7
237.16212	39246.2
239.14232	15477.3
239.17825	27916.3
243.13759	17360.6
243.17203	18549.0
245.15305	34783.7
245.2272	16024.3
248.15578	29260.6
249.16351	74158.5
251.14304	24381.0
251.17804	40746.1
253.15695	49738.4
253.19542	20971.2
255.17374	31949.6
257.1889	19116.1
257.63113	15316.6
261.16245	54413.9
263.17767	47919.8
265.15738	25994.8
267.17465	69448.9
269.18832	36108.9
271.16959	62441.7
273.1626	23231.0
275.17935	29397.5
277.19455	57049.4
279.17285	42196.8
279.20831	15774.7
281.18958	23421.0
283.1673	21456.2
283.21155	13667.5
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285.18503	264961.0
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288.18594	15277.0
291.2092	24375.8
293.22556	26789.8
295.20404	40690.1
295.23807	16539.5
297.18323	51445.4
299.20099	22071.1
301.1937	32650.0
303.21051	111358.9
305.19028	24802.3
307.203	22047.9
309.18478	245964.0
311.20032	65510.9
311.23294	17972.1
313.21704	101957.3
319.20398	70388.6
319.24094	117643.9
321.22134	206722.3
321.25644	28493.4
323.19949	45852.9
327.23123	15706.6
333.2562	25647.7
335.2334	17330.8
337.21533	34460.6
337.25046	108854.4
339.23193	400218.0
343.24197	106702.7
351.22672	17177.3
355.26428	69056.0
361.25232	364488.2
379.26285	1098218.1
397.27106	1095915.9
397.30688	91527.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GS
PEPMASS=401.21194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -26.0571; sirius atomic difference: -7C, -10H, 6N, -1O; buddy atomic difference: 4C, -10H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GS
SCANS=3704
ADDUCT=[M+H]+
EXACTMASS=400.20464024
FORMULA=N/A
SPLASH=splash10-0zn9-0479500000-8ccd80e2afb8740d94f4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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99.05262	14.0
105.04035	25.0
105.87923	35.0
108.08709	22.0
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116.01424	61.0
118.03266	28.0
124.06136	39.0
128.0166	19.0
132.08795	28.0
136.92447	25.0
139.02586	22.0
144.00897	21.0
145.06058	174.0
146.06009	50.0
147.11603	17.0
150.2157	29.0
151.02103	25.0
154.15585	24.0
155.01495	30.0
155.14621	43.0
157.06049	28.0
159.12157	38.0
162.0145	31.0
163.96097	19.0
165.09138	29.0
171.0219	37.0
177.16785	22.0
179.04964	104.0
179.08691	22.0
183.08179	26.0
189.13161	22.0
190.94589	24.0
191.11093	20.0
195.11049	19.0
197.12349	18.0
201.08885	20.0
205.10002	23.0
206.19614	44.0
210.19608	17.0
212.14806	46.0
213.03128	22.0
215.13991	25.0
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218.19505	18.0
220.17365	26.0
220.21413	32.0
221.21109	29.0
222.18597	515.0
223.16484	87.0
223.19127	72.0
224.17822	28.0
225.1364	30.0
227.12653	20.0
233.12585	28.0
236.82994	34.0
239.14899	53.0
240.19452	39.0
241.1974	29.0
242.16219	20.0
246.19345	20.0
249.15674	22.0
253.19273	17.0
257.17368	24.0
260.64334	23.0
262.18204	117.0
263.11209	24.0
263.14771	74.0
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280.17386	192.0
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301.24521	16.0
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305.17957	18.0
307.29373	12.0
308.11118	21.0
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309.17194	92.0
310.16159	58.0
315.1785	16.0
319.20905	18.0
321.17502	23.0
321.49509	13.0
321.93695	18.0
324.18445	26.0
326.13113	21.0
327.15219	11.0
327.21588	23.0
329.70291	16.0
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333.22043	24.0
337.62775	23.0
338.25125	25.0
341.19171	19.0
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342.1983	25.0
345.11377	26.0
354.18643	14.0
363.35635	22.0
365.17792	24.0
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365.27777	48.0
366.17593	43.0
366.30655	24.0
367.22284	17.0
369.24628	20.0
373.20007	19.0
375.43893	20.0
375.76849	43.0
376.97516	13.0
377.42264	35.0
377.75204	42.0
378.08588	16.0
378.10947	14.0
378.76172	31.0
380.11429	22.0
381.20978	33.0
381.23483	25.0
381.75455	22.0
383.20145	416.0
384.19528	42.0
384.21155	45.0
385.18387	38.0
386.27988	20.0
386.7395	18.0
387.28247	47.0
388.16898	17.0
390.27908	24.0
392.25458	18.0
392.29575	39.0
399.00629	15.0
399.17029	22.0
399.20819	21.0
399.26257	23.0
399.31784	60.0
399.98538	16.0
400.06342	18.0
400.17834	33.0
400.25159	28.0
400.30219	19.0
400.43103	12.0
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401.21222	797.0
401.29099	25.0
401.34283	23.0
401.39841	12.0
401.76407	18.0
402.17029	21.0
402.24237	70.0
402.77252	67.0
403.15756	17.0
403.24338	74.0
403.29547	32.0
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404.23227	35.0
404.34277	23.0
405.27267	60.0
419.16608	30.0
436.1088	24.0
447.22086	17.0
447.24094	32.0
524.26611	16.0
662.40833	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GT
PEPMASS=403.263471
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -24.0055; sirius atomic difference: 5C, -4H, -5O; buddy atomic difference: 5C, -4H, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GT
SCANS=3705
ADDUCT=[M+H]+
EXACTMASS=402.25617074466703
FORMULA=N/A
SPLASH=splash10-0udi-1793500000-8a7fe71f481fc6b4b138
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05513	7070.3
57.03424	6483.1
59.60238	5348.2
63.99401	5116.9
65.03942	15571.4
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69.07064	23380.2
72.06306	4915.2
75.43027	5756.2
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80.07707	6043.5
81.07058	83143.4
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83.086	12682.0
91.0551	12260.9
93.07041	53236.7
95.04965	118045.2
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97.06506	14995.4
97.10194	8335.8
99.08088	8855.9
104.04454	5860.8
105.07017	41544.7
107.05046	9252.7
107.08589	142650.5
109.06496	9113.0
109.10161	138849.6
111.08065	22107.2
113.05935	7478.2
113.96065	6239.4
119.08581	56852.5
121.10143	80742.2
123.0444	46188.8
123.08073	20124.8
123.11715	60470.9
125.06006	41194.2
125.0962	24818.1
127.07594	9475.8
127.83704	5782.8
129.07076	9180.9
131.08563	57691.0
133.10121	45435.2
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135.11685	52109.6
137.06009	17001.3
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137.13287	9144.1
139.07564	45188.7
139.11107	8409.1
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142.07822	7511.2
143.08575	46816.5
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149.13249	36165.7
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165.07002	9320.7
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315.17651	11384.0
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317.22504	10242.6
319.17007	8515.6
319.20438	67358.0
321.18451	28972.1
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327.20905	11481.4
329.18848	17955.7
329.22693	31617.0
331.24213	29753.9
333.18445	30239.0
335.19943	13040.3
343.20679	15677.2
345.22076	12937.5
347.19946	30316.6
357.22198	8539.8
357.25793	277711.8
357.29327	4436.7
359.27432	12927.0
361.21649	28903.6
367.24213	86420.2
375.27094	34408.0
385.17871	8441.6
385.25269	372028.8
385.30496	8838.3
403.26334	2821561.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GU
PEPMASS=407.23725
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -20.0317; sirius atomic difference: -5C, -4H, 2N, 1O; buddy atomic difference: 7C, -8H, -6O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GU
SCANS=3706
ADDUCT=[M+H]+
EXACTMASS=406.22995011
FORMULA=N/A
SPLASH=splash10-0229-1896210000-cf84c5c766d6621af972
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GV
PEPMASS=407.278435
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -19.9906; sirius atomic difference: 1C, -2O; buddy atomic difference: 1C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GV
SCANS=3707
ADDUCT=[M+H]+
EXACTMASS=406.27113483
FORMULA=N/A
SPLASH=splash10-0udr-0559100000-59a2506ab25ef3ebcfd0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GW
PEPMASS=407.278632
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -19.9904; sirius atomic difference: 1C, -2O; buddy atomic difference: 1C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GW
SCANS=3708
ADDUCT=[M+H]+
EXACTMASS=406.27133186
FORMULA=N/A
SPLASH=splash10-0fe0-0669200000-5b0b2f7c2c44f4644e99
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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833.44434	15.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GX
PEPMASS=407.280874
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -19.9881; sirius atomic difference: 1C, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GX
SCANS=3709
ADDUCT=[M+H]+
EXACTMASS=406.27357384
FORMULA=N/A
SPLASH=splash10-0pbi-0659400000-3268741d295a6be4c2e4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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957.29248	14.0
1421.4469	21.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GY
PEPMASS=407.293138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -19.9759; sirius atomic difference: 5C, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GY
SCANS=3710
ADDUCT=[M+H]+
EXACTMASS=406.285837874494
FORMULA=N/A
SPLASH=splash10-0r00-3793200000-45c89ad46f2afe5c6eb5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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406.28687	4783.4
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408.29602	45363.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004GZ
PEPMASS=407.293304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -19.9757; sirius atomic difference: 5C, -5O; buddy atomic difference: 5C, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004GZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004GZ
SCANS=3711
ADDUCT=[M+H]+
EXACTMASS=406.286004443359
FORMULA=N/A
SPLASH=splash10-0bti-0369400000-66adddf207f2a6245ccb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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225.12732	31831.4
225.16435	5097.8
227.14304	25229.1
229.1217	4971.3
229.19437	5630.0
231.1208	4490.4
231.13737	5399.5
233.13301	8919.2
235.11452	4378.7
235.1483	42568.2
236.15622	11199.7
237.12753	33423.2
237.16432	14522.3
239.14267	24952.9
239.17792	2871.9
243.13838	11170.4
245.13274	17483.6
247.14862	10858.5
248.1562	3192.5
249.12636	9854.4
249.16338	23971.7
250.13434	4770.0
250.17224	11969.5
251.144	16605.8
251.18068	7425.5
251.75835	2805.4
253.15831	21884.2
255.13881	10740.8
255.17648	4239.6
259.14874	9732.1
261.16455	9862.6
263.14282	52253.5
263.17932	20248.6
264.15082	37861.4
265.15869	87558.2
265.19266	4079.3
267.13693	4439.5
267.17468	12829.0
267.2131	4382.9
269.15311	4607.3
269.194	5166.7
273.16428	17166.1
273.61945	4158.3
275.17996	8626.5
277.15851	28457.3
277.19516	23177.9
278.16635	10370.3
279.17447	18657.5
281.15341	21163.6
281.18958	8668.9
282.16217	7732.1
283.16928	29094.5
287.17953	17617.2
290.16498	5454.3
291.17416	50460.9
291.21066	63971.9
293.19009	8902.2
295.16895	9842.5
295.20578	11156.0
297.18698	2782.3
297.21872	2739.5
298.85736	2728.6
301.19537	19375.2
304.18225	4436.7
305.19016	43272.1
307.20544	6659.3
309.1853	11552.7
309.22101	15685.4
311.2352	8707.9
318.1962	3324.6
319.20587	129668.2
323.20621	23562.0
323.23669	59381.4
324.91769	2754.5
325.21548	3058.9
331.24237	4050.1
333.22345	9751.5
336.23187	4668.2
337.21689	53401.7
345.25519	6469.1
346.26535	11582.3
347.23712	63502.8
349.25333	12039.7
351.26852	27457.8
359.2294	3102.9
361.25427	360388.5
363.26837	6127.9
364.27487	5598.1
365.2836	8754.4
371.27271	29614.0
374.26031	30792.0
374.6337	2558.6
379.29892	53719.1
389.28445	506543.2
392.27087	18868.3
406.31738	55742.9
407.16318	3002.3
407.29535	639601.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004H0
PEPMASS=407.29367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -19.9753; sirius atomic difference: 5C, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004H0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004H0
SCANS=3712
ADDUCT=[M+H]+
EXACTMASS=406.286370192536
FORMULA=N/A
SPLASH=splash10-0ab9-8892600000-6f517a95c1a8064aed3d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01809	1535.6
55.05444	15593.2
57.07013	23294.6
59.04922	970.0
65.19765	857.1
67.0542	14711.0
69.06986	99821.0
70.07312	1999.2
70.70905	1445.2
71.0491	523437.6
71.08546	42976.3
72.05236	13387.3
72.08866	998.7
74.09636	11408.4
76.21471	868.3
76.72091	932.2
79.05437	8322.6
81.0698	66073.5
82.06522	1049.7
82.0731	1967.2
83.04897	4923.5
83.08047	1948.6
83.08541	54984.4
83.46342	962.0
84.08835	1136.0
85.06464	12942.9
85.10077	1922.3
91.05413	6070.3
93.06979	24605.1
95.04906	1459.3
95.08538	63400.1
96.08853	2337.1
97.06466	15614.9
97.10088	11370.2
99.08024	15859.7
100.08356	1088.4
105.06969	13590.0
107.04854	1049.1
107.08534	101572.7
108.08083	1646.1
108.08848	4481.4
109.06474	6258.7
109.10105	29922.3
110.09637	17563.2
110.10394	1441.4
111.08035	8701.8
111.11665	5572.7
113.09538	1417.7
116.89904	796.7
117.06988	1539.5
119.0853	17103.3
121.06454	6755.1
121.10095	24901.5
122.09628	1193.4
122.10455	1427.7
123.08035	8091.8
123.11662	62069.8
124.11993	1958.3
125.09562	1501.0
125.1323	6484.1
126.091	6596.6
131.08556	7584.2
131.09387	939.3
132.08896	879.2
133.0645	1719.9
133.10097	14398.1
133.40312	956.6
134.10455	945.3
135.08047	6957.3
135.11665	15381.4
137.05942	1361.2
137.09589	5640.2
137.132	4993.5
139.03864	1749.2
139.11169	8365.4
141.06798	974.7
141.12715	11225.9
143.08528	9810.9
145.0647	1102.1
145.10106	17633.0
146.10451	1152.4
147.08015	8931.8
147.1162	8580.2
149.09569	6276.3
149.13193	8411.4
151.07471	1077.7
151.11079	1111.0
151.14772	3630.1
153.1275	1106.6
154.04947	13847.3
155.08493	9782.5
157.10089	15511.9
158.10474	1496.9
159.08054	6648.4
159.1167	12762.1
161.09561	8024.6
161.13266	9400.7
162.13596	1218.2
163.07498	1100.1
163.11095	2163.9
163.14769	12027.7
165.12743	10037.9
166.13063	1113.5
167.03377	1213.5
167.08519	1567.6
168.06436	1122.7
169.10095	14528.1
171.06635	1967.1
171.08011	36225.3
171.10266	1372.8
171.11647	21967.3
172.08443	1636.7
172.12061	963.3
173.09586	119688.5
173.1319	5508.8
174.09962	10487.7
175.11151	9571.3
175.14781	6198.6
177.12746	1941.6
177.16351	36922.0
178.16666	1655.6
179.08504	2208.7
179.14302	1508.0
181.10062	15600.3
182.10643	2023.1
183.11652	28650.7
184.12086	1993.3
185.09599	6888.2
185.13223	13214.3
186.13751	993.9
187.11145	13096.9
187.14801	4662.1
189.0909	6111.3
189.1273	8705.9
189.16324	2094.6
191.10629	2274.2
191.17897	1576.2
192.09172	898.5
193.1017	8114.5
193.15846	1555.7
194.10564	1894.7
195.11638	18277.9
196.12167	1852.4
197.09602	9213.4
197.11293	719.2
197.11731	975.1
197.13235	15339.2
198.10228	1788.7
199.11127	38651.9
199.14807	5380.3
200.11557	4715.2
201.12709	15977.2
201.1636	1623.1
202.13133	1264.6
203.10504	1537.4
203.17879	2309.6
205.1004	2243.4
207.11646	13356.6
207.17235	973.3
208.11934	1347.2
209.09569	5112.8
209.13252	17080.9
210.11157	9175.0
210.13585	1177.3
211.1113	31022.9
211.14645	7855.4
212.11647	5235.8
213.12714	50027.9
213.16069	2003.2
214.13048	5326.1
215.10677	3532.6
215.14297	9269.8
215.17873	2295.9
217.19382	1034.7
219.11597	5969.6
219.17328	1100.6
220.12329	1952.2
221.13226	13897.7
222.13716	3949.6
223.11176	14291.7
223.14737	21789.9
224.11665	1483.8
224.15228	3436.8
225.12709	39027.1
225.1624	2132.4
226.13141	4815.8
227.10628	3553.7
227.14243	15955.5
227.17757	1460.7
228.07593	1148.8
228.14825	3871.6
229.12155	6056.7
229.16042	7475.0
229.1944	4577.0
230.13025	1210.1
231.11708	3685.8
231.13892	1059.2
232.12527	1112.1
233.13307	6977.7
233.15269	1030.9
234.13925	1952.2
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236.15268	2164.0
237.12706	19061.3
237.16255	8014.1
238.13225	4035.4
239.14267	32628.2
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240.1459	4315.4
241.12186	28807.4
241.15805	9561.3
241.19444	1234.2
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245.15332	1511.6
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248.15225	2353.9
249.12738	7787.2
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250.16609	2140.4
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268.17755	15355.8
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273.16357	3889.0
275.17834	6173.7
277.1579	8288.8
277.19421	25791.6
278.16479	1430.0
278.19815	1571.0
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279.17374	8837.1
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281.18442	1792.6
282.16013	10624.2
283.13611	1984.2
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284.1734	3663.4
284.20523	1234.6
286.17017	1721.6
287.17896	5176.6
289.15814	1132.4
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293.18875	13623.4
294.19284	3916.2
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331.24158	2162.0
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347.27142	3935.1
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361.2883	2093.2
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364.27365	1905.0
365.13501	1876.3
365.28333	3321.2
366.13812	18515.0
367.1424	1153.1
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379.29965	5856.1
388.32016	2328.2
389.28308	66676.1
390.28586	14424.6
392.27051	3901.6
406.27921	10869.3
407.29346	537608.0
408.33136	232630.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004H1
PEPMASS=407.294006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -19.975; sirius atomic difference: 5C, -5O; buddy atomic difference: 5C, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004H1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004H1
SCANS=3713
ADDUCT=[M+H]+
EXACTMASS=406.286706040348
FORMULA=N/A
SPLASH=splash10-0a4i-2920000000-6b6d5af2d2c363b187fb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05446	12064.0
57.07017	17408.9
59.04942	18425.1
59.85585	2623.7
67.0543	22939.9
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71.04917	21852.1
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73.06472	6421.7
79.05418	23722.6
81.06531	3117.9
81.06988	52857.4
83.04915	4324.5
83.08556	13489.7
85.06475	35927.0
85.10107	2271.3
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91.05418	23020.6
93.06986	70294.0
95.04897	7828.9
95.08549	49513.4
97.06473	7594.3
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105.06982	59722.9
107.0855	75619.6
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109.06487	8999.5
109.10114	36274.5
111.0804	42118.0
113.50244	2459.9
117.06999	16043.3
117.14554	2228.7
119.08553	118390.8
119.09436	3664.9
120.49881	2224.9
121.06444	5096.7
121.10114	46441.7
123.08031	39511.2
123.11699	10414.8
125.09594	6615.2
128.06201	6000.3
129.0699	9040.6
130.07742	8357.0
131.08563	37302.6
133.06412	3664.2
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133.10124	65486.3
134.10428	2640.3
135.08051	17764.9
135.11668	49938.9
137.09608	20274.0
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141.06941	6896.7
142.07809	18839.8
143.08568	37950.2
145.10117	89482.2
147.11705	25884.1
149.09608	20142.8
149.13231	7946.6
151.11165	6159.1
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155.08542	14348.9
156.09323	11055.8
157.10127	95199.3
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159.11671	55791.7
160.08759	5075.1
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165.12715	3991.3
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171.11699	31445.5
173.09595	5397.4
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179.08559	5246.7
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183.11691	28661.7
183.13348	3561.6
184.12332	3117.1
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189.12747	24296.7
191.1432	10750.8
191.69804	2488.7
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193.15933	3296.5
194.10957	6218.7
195.11687	15601.6
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198.1393	3056.3
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199.14841	20419.9
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241.15808	4735.5
241.19435	5242.4
247.14868	2703.1
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249.18451	19886.8
251.17746	2687.4
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254.16615	5719.1
259.20587	5266.9
263.17941	5624.3
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287.17874	3801.4
297.22174	3327.1
301.19537	4527.7
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328.24081	11987.6
330.01031	9129.8
357.25693	7810.4
375.26688	17354.5
389.28394	7907.6
407.05096	28834.0
407.29358	119626.7
408.05338	4820.5
408.30035	20146.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004H2
PEPMASS=407.294403
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -19.9746; sirius atomic difference: 5C, -5O; buddy atomic difference: 5C, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004H2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004H2
SCANS=3714
ADDUCT=[M+H]+
EXACTMASS=406.287103076172
FORMULA=N/A
SPLASH=splash10-05o9-5793100000-c1188b3ac2ef88d426a4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05478	7947.2
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71.71736	1451.7
75.95586	1334.2
79.05421	4221.5
81.06994	36843.1
83.08559	22819.2
84.61211	1214.9
85.06458	1898.6
85.10096	2021.5
91.00861	1483.6
91.05405	3017.3
93.06989	12856.6
95.0854	35818.8
97.06493	1423.9
97.10116	6454.4
98.98397	5281.0
99.08031	3173.5
103.42095	1303.4
105.06979	8574.0
107.08534	13949.8
109.10113	13616.5
111.11659	2390.8
117.0701	2224.4
119.08547	10824.6
121.10095	11231.2
123.11655	7424.4
129.0692	2330.7
131.08516	8018.7
133.06419	4007.0
133.10115	8721.2
135.07986	1791.3
135.11642	5154.6
137.13243	3122.7
143.08539	9962.9
145.10106	19878.6
147.07906	1400.6
147.11655	13138.5
149.13174	3528.5
153.08998	2199.0
155.01028	6428.6
155.08488	5295.4
155.24953	1363.1
157.10092	17897.3
159.1169	13428.7
161.0959	2708.9
161.13202	5076.5
163.11139	3770.5
163.14789	14700.6
165.07002	1464.2
165.16344	1702.3
167.08557	2076.6
168.09377	1650.5
169.10081	6915.8
171.08107	1825.4
171.10312	2027.9
171.11662	20950.8
173.09653	7534.0
173.13242	3812.5
175.11066	1875.2
175.14746	2551.8
177.16356	3088.4
179.08534	3519.7
181.10089	7417.1
182.10855	3027.6
183.11694	8632.9
185.09526	3010.8
185.13287	9251.7
187.11212	3799.4
189.09085	2077.6
189.1263	1644.2
189.16322	4746.5
191.10612	3555.2
193.10091	7463.0
193.91994	1278.9
194.10837	2997.7
195.11652	15634.6
196.12376	1996.9
197.13214	20123.5
199.11153	3656.7
199.14723	8028.4
201.12679	3449.0
201.16362	3005.4
203.10576	1421.0
203.17932	2530.9
205.10132	1843.1
206.10902	1886.4
207.11694	10088.5
208.12526	1976.2
209.13214	22364.3
211.11052	3547.8
211.1478	9875.8
213.12674	4711.0
213.16362	2173.5
215.1434	3041.7
215.17935	6613.7
217.19446	4613.4
219.11604	4754.3
220.12457	6380.9
221.1322	11418.4
223.11127	2651.0
223.14777	6318.4
225.12737	17869.0
225.16301	2443.8
227.14302	13216.7
229.12206	1622.6
229.15837	2492.5
229.19415	1861.2
231.13765	2299.1
233.13193	3658.0
234.14024	3271.8
235.11035	3197.5
235.14803	34706.7
236.15559	2320.2
237.12686	5842.0
237.16357	8409.9
239.14243	4606.5
241.12195	2211.8
243.13736	4857.5
245.13123	4069.3
245.15363	8360.0
246.14081	1564.5
247.14766	4858.2
248.15659	2413.7
249.12686	4211.2
249.16376	12858.5
251.14232	3864.8
251.17874	2969.6
253.15871	11571.2
254.16475	1778.5
255.13756	2902.3
255.17365	4807.8
257.15378	2773.0
261.16339	3952.0
263.14191	13029.6
263.17813	7946.0
265.15817	10686.2
265.19275	2958.6
267.13812	3830.9
267.17273	2494.4
273.1637	2485.8
275.17929	4792.9
276.18692	3106.1
277.15836	7584.3
277.19385	5214.0
279.17493	1793.9
281.15341	29957.4
281.18506	2792.8
282.16296	1995.1
283.16913	10795.5
286.17136	1478.5
287.17844	3460.7
289.1586	2088.3
289.1893	1617.4
291.17615	2261.6
291.2103	11054.8
291.241	1690.9
293.18817	3700.2
295.16925	7616.8
295.20154	2396.0
297.18558	2621.2
301.19522	4475.1
303.21014	2788.6
305.18982	3309.5
305.2244	2201.2
309.18655	2397.4
309.21902	10059.3
319.20486	14358.5
319.2388	2932.6
321.22165	1981.3
323.19922	5794.8
323.23318	1714.2
331.24167	2794.0
335.23712	3651.6
336.24582	1872.9
337.21631	10371.7
349.2515	2181.1
351.2681	2133.0
361.28961	14519.8
371.27274	5395.0
379.29947	25618.5
389.28387	39853.2
407.14551	1880.9
407.29376	73728.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004H3
PEPMASS=409.257392
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -18.0116; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004H3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004H3
SCANS=3715
ADDUCT=[M+H]+
EXACTMASS=408.25009240771
FORMULA=N/A
SPLASH=splash10-0a4r-1569000000-e5cbd53d1b85f155f0b7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05486	1768.0
57.11182	1014.1
67.05474	1760.0
69.03423	4796.7
69.07015	2334.0
70.06578	12905.0
70.7176	1049.7
72.08104	5099.2
81.07018	14332.4
82.13633	1311.7
83.04966	2807.4
83.08556	2260.6
84.08132	1789.3
85.06532	2586.6
86.09698	6550.2
91.68611	1294.5
92.66219	1864.8
93.0703	11782.0
95.04894	3155.9
95.08584	31356.9
97.0649	2120.7
99.04465	1694.6
99.08019	2207.2
101.05958	1409.7
105.06966	7411.6
107.08585	9655.6
109.06478	9070.9
109.10136	8516.4
111.04425	1630.4
111.08089	6088.5
116.07069	1441.2
119.08588	9312.6
120.0807	1620.8
121.06512	5139.6
121.10085	11308.4
123.081	2520.2
123.11727	2617.4
125.05873	4884.0
125.09588	2043.2
127.075	7787.1
129.05418	5015.0
129.07088	1611.3
129.10426	1349.9
130.08649	1339.0
131.08533	10604.5
132.08057	5467.3
133.10109	9848.5
135.08089	9959.3
135.11629	5140.4
137.04482	1537.0
137.06003	2747.6
137.09616	11353.6
137.92085	1296.3
139.07558	1919.4
139.11136	1673.6
143.08484	5672.3
145.10083	19446.9
147.08028	2657.5
147.11563	11003.5
149.09535	3204.6
149.13162	2609.9
150.78262	1356.2
151.11153	1636.1
151.145	1310.6
153.0898	5291.7
155.0849	10385.4
157.1011	16577.9
159.11681	16457.2
161.09607	14656.7
161.13263	6490.6
163.11188	7123.3
167.10767	2465.9
169.10031	7333.6
171.11531	11744.6
173.09688	6533.2
173.13361	7478.5
175.1122	6170.3
175.14957	2214.8
177.09137	1868.0
177.12714	2626.2
179.07021	1934.8
179.10657	2558.7
181.10088	3201.4
183.11713	10739.2
185.09763	2576.9
185.13345	8004.4
187.11298	7127.2
187.14938	2368.5
189.12688	7507.8
189.16389	1783.8
193.12115	1700.1
195.10123	1914.8
195.11708	9362.6
197.1329	7702.2
199.11119	1725.8
199.1485	7128.9
201.12753	2056.2
201.1627	6067.7
203.14172	4674.6
205.12184	17070.0
207.13742	1979.9
209.11652	2159.8
209.13373	11003.4
211.11247	2622.0
211.14732	43766.9
213.1283	7184.1
215.14322	5275.4
217.12309	2004.4
219.13657	6710.6
221.13452	2696.1
221.15324	1621.6
223.14728	6507.1
225.12675	2787.1
225.162	2564.3
227.14243	7782.0
227.17815	7667.8
229.12419	9924.4
229.15883	28503.0
231.13657	9377.7
235.14656	1922.1
237.16347	5272.5
239.14328	5042.3
241.15863	2620.5
243.13849	3219.2
243.17085	1740.7
245.1537	2933.6
247.16826	7363.7
249.16301	3171.3
250.10577	34030.2
251.17996	9269.1
253.15683	4766.2
253.19504	3140.9
255.1396	8336.5
257.15356	5555.8
261.16168	3112.8
263.13818	5250.4
265.15768	1536.5
265.19455	2050.4
267.17566	7459.1
267.2088	1818.5
269.15814	4118.2
269.19165	16462.9
271.16699	8737.2
271.20511	6519.0
275.17914	6074.7
277.164	2277.0
277.19446	22551.0
279.17517	26725.8
281.15393	7138.4
283.16772	9187.9
283.20389	1653.4
285.18497	7441.8
287.20078	2084.0
291.17444	1515.4
291.20743	7983.9
293.18796	13061.3
295.10132	1759.5
295.16864	5284.7
295.20673	34508.1
297.18521	13260.3
297.21851	1796.2
299.23578	1743.9
301.19406	14079.3
309.18784	3562.4
309.21878	20975.7
309.25488	3999.2
310.25793	2372.0
311.19736	10376.0
313.11783	2558.7
313.21759	17369.5
315.19858	2239.4
319.20578	50874.1
327.22937	25912.9
329.20911	2337.9
331.22372	5416.9
337.21533	172835.0
338.21591	2733.3
344.22345	1688.3
345.24329	6280.4
355.22552	148583.8
356.22443	7125.6
362.30136	3112.0
363.25693	9302.1
363.31067	6461.2
366.37741	1910.6
373.23621	58492.5
373.29105	1992.7
374.23679	2107.4
391.19553	2110.9
391.24762	88237.4
391.29092	3188.8
408.30673	2714.4
409.21619	30880.0
409.30945	13229.3
410.16757	2235.8
419.8855	1534.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004H4
PEPMASS=409.257421
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -18.0116; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004H4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004H4
SCANS=3716
ADDUCT=[M+H]+
EXACTMASS=408.250120842406
FORMULA=N/A
SPLASH=splash10-0a4r-0159000000-18bb9e1fa2ce7c366c79
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.05474	7526.9
69.03424	36107.8
81.0705	66135.5
83.08556	8784.0
85.06532	10938.2
92.66303	46948.8
93.07043	9529.7
95.08604	71150.3
97.06491	13546.5
98.99513	7693.5
101.05958	33510.8
103.03934	18842.4
105.06967	17493.1
107.08595	17807.9
113.06004	10607.3
113.33417	8758.9
119.08482	18231.0
123.0797	16268.4
127.07536	74603.5
129.05415	77731.4
131.08568	20345.8
133.10139	14273.0
135.11778	12327.7
137.0602	114776.9
138.06252	76048.3
143.08484	10746.3
145.10088	44142.5
147.08029	14424.9
147.11581	14534.3
149.13162	11222.6
155.08519	46224.1
157.10126	47511.6
159.11682	42291.5
161.09578	21444.7
161.13069	16448.7
163.11188	11222.3
166.37866	8771.9
169.1002	102793.5
171.11609	39994.8
173.09689	11641.0
175.11221	12596.1
177.12715	17254.4
183.117	17193.0
185.13313	62620.2
187.11055	12363.6
195.11673	39922.5
197.1329	14157.2
199.14851	19271.8
201.1627	18018.7
205.12256	62526.9
209.13106	61028.4
211.11539	24002.5
211.14743	527458.4
212.15489	15918.2
213.12535	48066.2
219.06508	67158.2
219.13658	29209.0
220.06908	113577.2
221.13141	34017.9
223.14728	18084.6
225.16521	20827.9
227.14244	37096.4
227.17798	84758.2
229.12283	45474.2
229.15895	285368.6
231.13921	12074.4
233.15192	15530.7
235.14658	30114.6
237.16347	59723.4
239.14328	13092.7
241.15865	15164.4
243.13849	12834.3
243.17445	10114.7
245.15367	107872.5
245.19011	16485.6
247.16827	42702.7
249.16301	19197.7
255.1357	70786.5
257.15256	64652.7
263.16653	9820.3
265.15768	13259.8
267.17154	14279.1
269.15396	76421.8
269.18747	16259.1
271.16711	145560.3
275.17914	18767.3
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279.17484	13661.0
281.15396	52878.3
283.16776	11644.0
285.185	40586.4
286.11447	45025.1
291.20743	16252.1
293.18753	100392.1
295.16867	234908.5
295.20715	275954.1
297.18451	51705.5
299.16214	9529.8
301.19379	82025.3
309.18784	10655.5
309.22394	48406.4
311.19763	71797.4
313.18091	13289.0
313.21689	232671.2
319.20605	184003.5
327.12302	46405.0
327.22964	44504.0
328.12369	294246.9
329.21475	12677.6
331.22372	56790.7
337.21512	1724938.0
338.10956	84247.6
338.22131	70353.7
345.24329	10404.6
346.13937	38863.9
349.23761	84282.4
355.22525	1913005.4
356.1228	224333.5
356.22949	66293.4
373.23581	257512.8
374.13382	11889.2
391.24622	136861.0
409.21594	53898.7
409.31018	12067.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004H5
PEPMASS=409.257596
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -18.0114; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004H5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004H5
SCANS=3717
ADDUCT=[M+H]+
EXACTMASS=408.250296319087
FORMULA=N/A
SPLASH=splash10-0a4i-2869100000-13a0a3131dda8c8cbb64
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
58.86938	1203.6
59.04972	1287.7
67.05475	1303.8
69.07016	2617.3
70.06564	4978.8
70.2183	1173.6
72.08105	2818.5
81.07013	9421.4
83.04967	1617.2
83.08629	1608.8
84.08133	1373.2
85.06532	2510.9
86.09699	4761.6
91.05412	1569.2
92.66051	2491.3
93.07048	9299.4
95.04895	1352.5
95.08586	12344.4
96.04465	15414.5
97.03953	1587.2
97.04769	2334.6
97.06492	5142.2
97.10121	1335.5
99.04467	3076.6
99.0802	2261.7
100.45434	1179.0
101.06055	2340.9
105.06968	6597.3
107.08569	11638.9
109.06464	1239.6
109.10138	6312.3
113.06004	7261.9
119.08606	6077.4
121.02851	2404.9
121.06514	1590.6
121.10184	9160.4
123.07972	2564.8
125.06007	1735.9
125.09589	1991.6
131.08569	6165.0
133.10141	6914.6
135.08057	1795.5
135.1163	6059.9
137.06006	2208.3
137.09506	2135.2
143.08485	5958.2
145.10051	9852.5
147.11586	9923.8
149.05913	1360.1
149.09538	1703.7
149.13336	1585.4
151.11154	2495.3
153.09161	1580.9
155.08522	5155.3
157.10106	15114.2
159.11688	10372.6
161.09579	4681.6
161.13264	5079.9
162.13634	1871.0
163.07436	2099.9
163.11189	5244.6
165.05348	1860.5
167.10564	4653.7
169.10034	2439.0
171.1161	6682.4
173.09474	2484.6
173.13147	6104.8
175.11223	6370.6
177.0535	18494.5
177.12717	4816.4
179.1066	5924.5
180.11107	1235.7
181.1217	1916.9
183.06299	2665.7
183.11702	2863.6
185.13109	6066.2
187.11299	1474.7
187.14699	1855.4
189.12691	7935.6
191.10583	2142.8
193.12372	4832.2
195.11676	2680.5
197.13293	5056.1
199.14853	4639.7
201.12755	2107.9
201.16272	1926.7
203.14449	1700.0
207.11766	1451.1
209.13087	6374.5
211.14761	13002.9
213.12831	5603.8
213.16373	2713.8
215.14325	1764.9
217.15953	1375.9
219.1366	1487.4
221.15326	1526.3
223.14731	7440.4
225.12679	1382.6
225.16203	2317.7
227.14246	5425.1
227.17818	2122.8
229.12285	1641.9
229.15904	6054.1
239.14331	1598.8
239.17839	1507.0
241.15868	1694.5
243.13852	2313.2
245.15373	2088.0
247.13145	1695.9
249.16304	2724.2
250.16948	1486.6
251.17824	5510.6
253.16069	1923.3
253.19507	5291.1
255.13963	1682.2
257.15359	2457.2
259.16782	2777.6
263.14227	1486.8
265.15771	1594.8
267.14258	1662.9
267.17569	4982.6
267.20883	5413.9
268.18085	7123.9
269.15399	1182.3
269.1879	9902.1
270.19138	2083.3
271.16702	2189.8
271.20514	2408.0
275.17917	2455.8
277.19476	12411.3
279.17487	5023.7
281.15399	2925.5
281.18527	1418.3
281.22552	1319.3
285.14847	1315.7
285.18503	2122.0
285.22156	1447.5
287.20081	2568.2
291.21255	9282.7
293.18753	6296.6
295.1687	4413.7
295.20627	23703.4
297.18454	5911.6
301.19434	6360.7
309.2193	21638.5
313.21198	13992.6
314.10812	1533.6
315.19333	1441.6
319.20526	23367.1
327.23087	18907.3
329.34515	1399.5
337.2153	70037.5
337.25647	2505.2
338.22186	2497.0
345.24332	2336.8
349.21353	1565.2
353.24634	1567.2
354.24963	2201.4
355.22464	63370.3
356.1218	16942.5
356.22449	2731.5
366.89014	1380.0
372.21951	1619.0
373.23541	21796.1
374.13385	2589.0
391.20291	5055.1
391.24695	8011.0
409.2182	47878.2
409.26309	7913.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004H6
PEPMASS=409.258286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -18.0107; sirius atomic difference: -2H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004H6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004H6
SCANS=3718
ADDUCT=[M+H]+
EXACTMASS=408.250985503091
FORMULA=N/A
SPLASH=splash10-0a5d-4931000000-0da8ef53d82edfee037d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05456	2993.9
61.02871	2857.6
62.22775	1749.5
67.05441	3409.8
71.13895	1506.5
79.05421	3661.5
80.94802	3358.1
81.06985	11252.1
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90.97643	4847.8
91.05393	3756.1
91.61385	1536.0
93.06976	33596.5
93.83083	1602.5
95.049	1823.7
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99.04395	3259.5
101.05946	1771.2
105.06969	10074.0
107.08531	18099.6
109.06442	3300.1
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110.3707	1558.6
113.13332	1580.2
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121.0646	2997.2
121.10135	4053.4
123.07996	3642.5
125.09589	2234.5
127.07546	3272.1
131.08549	4919.6
133.10095	9352.5
135.08035	4067.3
135.11632	3529.2
143.08543	5749.9
145.10133	9364.8
147.11635	9070.0
149.09676	2110.8
153.09058	2501.8
155.08557	3717.7
157.10062	8103.1
159.11652	10161.4
161.09595	6274.2
161.13219	5937.3
163.1113	2254.5
165.09096	2273.6
169.10097	2910.0
171.11707	7236.2
173.13199	3713.4
175.11192	3749.3
183.11682	5797.9
185.13239	7564.4
187.11198	3059.2
187.14789	2260.2
188.28659	1896.0
195.11609	4443.0
197.13208	5390.2
199.1479	5337.0
201.12718	3184.3
203.14304	3200.5
209.13208	3958.3
211.14777	3348.7
213.12685	4475.3
213.16301	2243.7
215.1438	3688.0
217.15778	2605.8
225.12737	5747.6
227.14252	3172.6
229.12259	2680.0
235.1476	4464.6
239.14449	2699.1
243.13783	3675.3
249.16335	2666.2
254.16614	2365.2
263.14127	2027.9
265.15695	2374.9
271.17294	1995.1
277.15979	1901.8
277.19351	4191.9
283.16849	2641.0
291.20844	3345.1
301.19519	2199.6
309.22055	4080.5
313.2168	1982.6
319.20361	5964.4
337.21661	8688.0
355.2265	6206.4
389.01562	1766.0
429.55508	1985.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004H7
PEPMASS=411.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -16.032; sirius atomic difference: -1C, -4H; buddy atomic difference: -1C, -4H); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004H7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004H7
SCANS=3719
ADDUCT=[M+H]+
EXACTMASS=410.229699511719
FORMULA=N/A
SPLASH=splash10-03di-6923600000-b08ae74ed344956899da
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05428	6477.2
55.05472	9006.0
55.05516	8641.0
55.0556	5649.9
55.05604	2330.1
64.4018	2511.4
64.40235	4143.1
64.40291	4776.1
64.40347	4005.7
64.40402	2331.1
64.44456	2060.6
64.44511	4621.2
64.44566	6078.8
64.44622	5421.9
64.44678	3269.0
67.0528	1413.8
67.05338	4330.6
67.05398	9096.3
67.05457	12334.7
67.05515	11397.6
67.05575	7090.2
67.05634	2717.0
69.06883	2523.2
69.06944	5765.6
69.07006	8567.3
69.07068	12416.5
69.0713	6683.3
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69.07253	1359.0
70.90646	2255.0
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70.90775	5179.8
70.90839	4480.7
70.90903	2594.2
79.05213	1250.7
79.05289	3568.1
79.05364	6824.5
79.0544	13333.7
79.05515	8636.1
79.0559	6138.7
79.05666	3228.4
79.05741	1289.0
80.04793	1651.6
80.0487	4065.0
80.04946	5831.3
80.05023	5637.1
80.051	3639.8
81.06749	2565.0
81.06828	7230.7
81.06906	16863.9
81.06984	27228.3
81.07063	31688.8
81.07141	22685.8
81.0722	12233.6
81.07298	3167.7
83.04756	2051.0
83.04838	4730.7
83.04919	6974.4
83.05	7286.1
83.05081	5448.8
83.05163	2763.5
85.06413	3202.8
85.06497	5302.6
85.06582	5942.8
85.06666	4761.2
85.0675	2652.9
85.1552	3069.3
85.15604	4921.3
85.15688	5697.6
85.15773	4866.1
85.15857	2937.4
87.50736	3541.9
87.50825	5215.6
87.50912	5568.1
87.51	4443.7
87.51088	2540.8
93.06665	967.8
93.06761	2922.3
93.06857	8471.7
93.06954	13798.3
93.0705	15964.7
93.07146	11456.9
93.07243	5272.5
93.07339	2364.3
95.04619	2141.4
95.04718	4927.8
95.04818	10648.1
95.04917	15119.8
95.05016	13088.5
95.05116	5922.4
95.05215	2604.6
95.08202	1395.1
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95.08401	9605.6
95.08501	16628.5
95.086	20757.8
95.087	15077.3
95.08799	7830.9
95.08899	1970.5
101.53929	3300.6
101.54039	5076.3
101.54149	5511.6
101.54259	4263.8
101.54369	2163.8
102.94585	3424.4
102.94697	5056.9
102.94809	5307.0
102.94921	3916.1
102.95033	1786.7
105.06658	1053.9
105.06773	6809.2
105.06889	13299.9
105.07005	19081.4
105.07121	16045.6
105.07236	9431.3
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105.07468	864.6
107.08197	2084.8
107.08316	5329.3
107.08435	10801.4
107.08554	15701.4
107.08673	13722.1
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107.08911	2398.3
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111.04147	3966.4
111.04273	7193.3
111.04399	8488.4
111.04524	6762.4
111.0465	3385.8
113.57964	2543.6
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113.58354	4953.5
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119.08173	2392.7
119.08311	5797.7
119.08451	9269.0
119.08591	10394.2
119.0873	8252.1
119.0887	4434.8
119.0901	1415.5
121.09685	1920.5
121.09828	5017.7
121.09971	10855.2
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121.104	4964.9
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123.1166	7121.8
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131.08231	2814.3
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133.10544	2702.2
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135.11334	2951.8
135.11504	6148.9
135.11671	8280.1
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136.31195	3078.3
136.31366	5053.5
136.31537	5570.0
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137.05167	1505.3
137.05339	3308.9
137.05511	11971.8
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137.06029	49742.7
137.06201	32988.9
137.06374	16113.9
137.06546	3836.1
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147.1214	3958.1
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149.09767	6250.3
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393.22144	8471.2
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411.07309	6366.3
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411.22873	108702.5
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411.24664	106503.1
411.25558	64183.8
411.26456	24639.6
411.2735	8752.0
411.28247	2536.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004H8
PEPMASS=411.274126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -15.9949; sirius atomic difference: -1O; buddy atomic difference: -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004H8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004H8
SCANS=3720
ADDUCT=[M+H]+
EXACTMASS=410.26682596
FORMULA=N/A
SPLASH=splash10-03di-0797300000-364ab1e5daa4950f5c73
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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803.54242	32.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HB
PEPMASS=417.214541
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -10.0545; sirius atomic difference: -5C, -6H, 4N, -2O, 1S; buddy atomic difference: -2C, -10H, 4N, -2O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HB
SCANS=3723
ADDUCT=[M+H]+
EXACTMASS=416.20724096
FORMULA=N/A
SPLASH=splash10-014i-0877921000-7203b91e4fb64eaedcb4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HC
PEPMASS=417.278868
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -9.9901; sirius atomic difference: 6C, -2H, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HC
SCANS=3724
ADDUCT=[M+H]+
EXACTMASS=416.271567658217
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SPLASH=splash10-06ea-1920000000-e138a0a1ba11ee73d2d4
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
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CHROMATOGRAPHY=LC
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253.15913	13955.8
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275.17712	6141.6
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285.16177	4838.3
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319.20517	6850.3
341.22546	5876.5
357.25961	8332.4
359.23538	6133.9
374.26038	6081.1
375.26959	10451.1
399.2652	19717.8
417.22113	5650.7
417.27893	70031.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HD
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HD
SCANS=3725
ADDUCT=[M+H]+
EXACTMASS=417.27779521
FORMULA=N/A
SPLASH=splash10-0uy0-0591200000-18f89aa86719b618d2f0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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419.21683	52.0
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420.29599	68.0
421.34116	63.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HE
PEPMASS=418.285095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -8.9839; buddy atomic difference: 4C, -3H, 3N, -6O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HE
SCANS=3726
ADDUCT=[M+H]+
EXACTMASS=417.277795214844
FORMULA=N/A
SPLASH=splash10-00ri-0691200000-91dadc76238b3056573a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HF
PEPMASS=418.28653
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HF
SCANS=3727
ADDUCT=[M+H]+
EXACTMASS=417.27922954
FORMULA=N/A
SPLASH=splash10-014i-0591300000-65c7bb04451f8156a008
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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418.36383	80.0
419.29095	437.0
419.36176	77.0
420.29971	75.0
421.34595	152.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HG
PEPMASS=419.242238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -8.0268; sirius atomic difference: 1C, -4H, -1O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HG
SCANS=3728
ADDUCT=[M+H]+
EXACTMASS=418.234937583928
FORMULA=N/A
SPLASH=splash10-0pwa-2964100000-e96b827e91b48d9f9a87
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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383.2218	40721.3
384.19086	7016.4
401.23245	68507.6
419.23776	50106.1
419.30203	19728.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HH
PEPMASS=419.294199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -7.9748; sirius atomic difference: 6C, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HH
SCANS=3729
ADDUCT=[M+H]+
EXACTMASS=418.286898785971
FORMULA=N/A
SPLASH=splash10-014j-2941200000-242e76ed2606e569d33d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HI
PEPMASS=419.2951
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -7.9739; sirius atomic difference: 6C, -5O; buddy atomic difference: 6C, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HI
SCANS=3730
ADDUCT=[M+H]+
EXACTMASS=418.2878
FORMULA=N/A
SPLASH=splash10-014i-2984600000-dc7e1075be82db986295
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01831	2863.7
55.05463	8828.7
57.03394	1623.8
57.07032	2889.7
59.04933	1335.8
59.74061	1512.6
60.77329	1410.0
67.05454	8883.7
69.0338	8656.9
69.0701	14256.1
71.04931	2904.7
71.08555	3398.7
76.56103	1620.7
79.05424	4279.0
81.06999	20316.1
83.04936	7803.9
83.08554	10429.1
85.0649	9649.4
87.78532	1503.7
91.05402	3390.1
93.06983	14257.1
95.04897	4097.2
95.0799	2524.9
95.08549	31939.1
97.06467	5892.7
97.07571	1938.8
97.10114	7829.7
99.04377	4625.1
99.08014	6689.5
101.05931	3279.3
105.06985	10561.4
107.08538	25955.9
109.06457	5389.9
109.10117	23161.4
111.08015	5191.2
113.05954	3097.6
113.09573	7009.5
115.07437	2006.2
117.06971	2725.9
118.63982	1481.3
119.08549	23765.6
121.06451	5454.6
121.10107	26760.7
123.08031	9620.0
123.11663	12377.5
124.83724	1793.5
125.0959	8908.1
127.11173	2190.8
131.08546	8280.9
133.10092	25167.2
135.0802	5774.5
135.11665	17834.5
137.05981	2284.1
137.09595	11278.2
137.13239	3572.5
139.07465	1959.6
139.11142	5527.9
141.09151	2160.5
143.08516	6429.5
145.10104	14964.1
145.66782	1515.5
147.0804	3426.2
147.11667	20901.4
149.09645	8603.9
149.13258	8161.4
151.07437	2445.7
151.11134	5358.2
153.09068	4974.1
153.12749	2019.9
155.08481	4754.7
155.10588	2085.8
157.10117	20563.8
159.07993	3113.0
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161.09612	8975.2
161.13234	16742.4
163.11131	18711.2
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165.12744	9279.7
167.08514	2713.1
167.10608	3772.1
169.10109	12034.8
170.10765	2047.2
171.07986	2888.5
171.11664	20148.5
173.09572	6255.1
173.13228	25948.3
175.11157	7861.5
175.14787	16143.4
176.92767	1851.3
177.12758	13331.4
177.16344	2167.5
179.10631	8240.7
179.14244	3869.6
179.91653	1766.1
181.0488	1748.3
181.10063	6279.4
181.12044	3924.0
183.11662	16729.7
184.12399	3575.5
185.09592	2606.9
185.13246	15659.5
186.13504	1987.4
187.11087	5982.4
187.14807	21254.4
189.12674	13002.0
189.16289	3599.6
191.10559	2610.0
191.14287	8273.0
193.10225	3605.6
193.12111	2953.2
193.15811	2823.7
195.11607	13320.8
195.13606	2825.5
196.12401	2168.4
197.13217	35371.6
199.11093	3054.2
199.14777	24086.3
201.12775	10648.2
201.1633	4527.0
203.06827	2409.2
203.10651	2374.5
203.14221	10027.5
205.12154	2111.7
205.15868	3128.3
206.10838	1802.5
207.11639	7738.7
207.13722	7228.5
209.09607	2095.5
209.13264	17588.9
211.11124	2469.4
211.14778	20865.4
213.12663	5893.8
213.16322	22205.2
215.14311	15724.8
215.1779	2416.3
217.15822	5490.8
219.11656	2562.9
220.12415	2278.7
221.13246	19242.2
223.11224	3100.0
223.14758	21529.6
225.12646	5781.1
225.16359	31759.8
227.14215	6825.0
227.17778	4575.7
229.15781	8806.3
231.17285	2315.5
233.13164	5481.4
233.15302	3955.5
234.1394	3867.4
235.14767	14858.9
235.16878	3134.7
237.12729	3011.8
237.16364	17510.9
239.14146	6508.9
239.17917	24377.4
241.1581	9373.7
241.19392	4654.8
243.13805	2095.4
243.17386	5684.0
245.13164	2336.0
245.15443	3008.5
246.13942	3007.4
247.14847	8939.8
248.15425	2380.2
249.1638	21700.8
251.14281	2510.1
251.1786	19147.7
253.15692	9721.7
253.19536	9521.8
255.13824	2369.6
255.17329	7161.1
257.15402	2053.2
260.15558	3215.4
261.16382	9908.3
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263.14999	2954.1
263.17899	39178.0
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265.1582	6149.4
265.19449	14504.3
267.1741	55989.2
267.20441	2658.0
269.18924	4017.3
271.16956	3623.1
273.16385	3050.5
275.17813	12299.7
276.18756	3458.6
277.16177	2242.7
277.19507	20900.0
279.17371	5741.4
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281.0163	1765.0
281.15903	2287.6
281.1886	11028.6
283.16998	4390.5
283.20352	1754.2
285.18665	1974.7
287.17834	6123.0
288.15149	2112.4
288.18417	2770.8
289.16046	2778.2
289.19437	18993.8
290.19995	2360.6
291.17386	4594.2
291.2099	15630.5
293.18799	8553.8
295.17169	2954.1
295.20535	5762.1
297.1857	2870.0
299.17572	2153.8
300.18741	2008.5
301.19431	8297.4
303.17441	3777.5
303.20966	12695.2
304.21667	2544.3
305.18839	5842.5
305.22534	8391.0
307.16898	4448.3
307.20493	19776.6
307.24139	5445.3
309.18466	3875.7
309.21948	3392.0
311.20081	8233.6
313.19373	3562.3
315.20975	4408.5
317.18848	7329.0
317.22546	10188.4
318.23376	2439.5
319.20422	8463.5
319.24194	5015.7
321.18509	4069.4
321.22083	9888.1
323.20056	2558.2
323.23495	2811.6
327.21051	6433.9
329.22549	3664.5
331.20261	6077.7
331.24008	3827.7
333.22015	6307.6
335.19928	8367.6
335.23654	5223.0
337.2153	3167.7
341.22549	5301.9
343.24097	7858.3
345.22198	14940.3
347.23639	7312.9
349.21564	14357.9
351.23169	2110.8
357.25671	7118.8
359.23575	13997.2
359.27359	14614.9
361.25281	21436.0
363.23105	23216.3
372.24457	2116.2
373.24817	2963.8
373.2894	5702.6
375.26904	13654.9
376.23798	2896.3
377.24573	14471.2
377.28546	4627.3
383.22424	2548.0
383.27148	21459.7
390.25046	1757.8
391.2565	2121.6
391.30273	9509.6
401.28329	113123.3
404.27151	2254.8
419.23962	59285.5
419.29248	347267.1
420.24408	2358.6
420.29822	6372.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HJ
PEPMASS=421.30937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -5.9596; sirius atomic difference: 6C, 2H, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HJ
SCANS=3731
ADDUCT=[M+H]+
EXACTMASS=420.302070423188
FORMULA=N/A
SPLASH=splash10-0pi1-2950100000-b4e6ae758db7257b9178
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.044	3807.4
76.99192	2045.3
79.05444	25365.6
81.03329	3774.4
81.07001	117358.0
83.04939	12424.0
83.08565	61298.1
84.08064	2107.4
85.0648	15493.0
85.10124	11775.6
87.0438	2513.0
91.05408	20674.2
93.06435	3191.9
93.06985	53839.6
95.04906	13550.5
95.08547	121876.1
96.08826	1933.3
96.4268	2034.7
97.06487	17314.1
97.10121	49256.5
97.71116	2114.8
98.98379	6928.4
99.04372	5575.7
99.08018	6613.2
103.05403	2226.0
105.0699	50261.0
107.04916	4843.1
107.08552	93101.6
109.0579	3403.4
109.06474	52117.0
109.10114	110190.5
111.04397	4064.7
111.07409	1999.6
111.08039	23440.4
111.11657	13704.8
113.09593	27307.1
113.10741	2880.7
115.05394	2553.1
117.06941	8824.3
119.07718	3208.7
119.08548	62780.7
121.06442	12015.7
121.10119	59912.7
123.0805	16849.9
123.11667	43182.6
123.87087	2047.7
125.05919	2600.3
125.09602	29534.5
126.05432	2268.0
127.0752	5322.8
127.11176	7488.7
127.12283	87717.4
129.06993	11074.5
131.08549	33096.2
133.06543	4536.7
133.10114	48356.2
135.08054	18287.5
135.10738	3993.5
135.1167	59115.2
136.99895	3761.9
137.0593	2927.3
137.09602	13797.8
137.10481	2366.6
137.1326	42597.9
137.28659	2077.9
138.09123	2148.7
139.075	3147.9
139.11156	4661.4
141.06906	5002.5
141.12675	3148.1
142.03296	4035.5
142.07719	6267.5
143.08557	27956.1
144.09259	2988.5
145.06445	3616.3
145.09044	2594.6
145.10117	45220.2
147.07974	10011.7
147.11676	43084.3
149.09644	13354.7
149.12303	2461.7
149.13261	27253.8
150.9724	2409.8
151.07391	3276.5
151.1111	8864.9
151.14781	7933.8
153.09064	3816.8
153.12738	14353.4
155.00974	10045.5
155.0743	2855.6
155.08542	30767.9
155.10626	6536.3
155.14244	5056.0
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157.06468	2918.7
157.08911	4069.3
157.10121	75540.2
159.0798	7017.6
159.1044	2895.1
159.11674	42376.8
161.09561	14839.0
161.13248	29362.0
161.35098	2191.5
163.11082	8337.9
163.14813	15572.3
165.07057	4617.9
165.08989	5853.2
165.12654	7810.4
167.08478	7049.2
167.10591	2764.7
167.14217	2467.2
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171.07983	9576.4
171.10333	3109.8
171.11668	35633.0
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173.13235	28740.3
175.112	16567.0
175.14801	28541.2
177.08958	2907.0
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177.16284	9855.4
179.08452	6170.7
179.10701	2472.7
179.14235	4916.5
181.10121	18954.4
182.10828	2751.4
183.08092	2630.0
183.10239	2532.6
183.11684	42078.1
185.09534	4953.9
185.13237	25665.3
187.11099	9042.6
187.14807	18917.1
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189.16396	13398.3
191.10631	3361.2
191.14149	5882.2
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192.16199	20470.3
193.10226	11246.1
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193.1563	2919.9
193.16995	7024.3
194.10794	4656.7
194.15236	3262.4
195.10165	3018.3
195.11691	34895.3
196.12413	4409.0
196.14243	2605.2
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198.13887	2444.5
199.11064	8363.3
199.14815	32617.7
201.12775	11547.8
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203.14273	4891.3
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220.12444	4720.7
221.13255	32904.5
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257.22586	6333.0
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263.17764	13119.9
264.18271	2680.8
265.1575	43462.0
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266.16495	8764.5
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269.22549	5643.9
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273.16165	7320.7
274.17053	2459.8
275.17941	12257.3
276.18564	3787.0
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277.19354	16685.7
277.22519	2526.5
277.25241	20135.3
279.17386	7448.7
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281.18777	6514.9
281.22504	8205.0
283.16794	11094.6
283.2002	4817.2
283.24142	4103.5
285.21539	2538.8
287.17728	6517.6
289.19275	8591.8
291.1731	6681.0
291.21011	6142.2
293.18912	11425.5
293.22162	3674.6
294.19525	2692.6
295.20505	11817.3
295.26477	2631.9
297.21848	2545.7
300.18552	2721.1
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303.20905	9208.0
305.18893	9168.7
305.22391	4686.4
307.20374	11337.7
307.23889	3635.5
309.18344	3210.3
309.21951	13825.5
311.23517	5155.8
317.189	2478.5
319.203	8299.4
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323.20035	4017.7
323.23526	5293.2
323.26953	2953.0
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333.21783	6816.3
333.25488	2827.6
337.21381	4446.1
345.25333	4414.3
347.23337	4675.6
347.27206	3819.1
349.25153	3018.6
351.26532	5410.0
361.24911	5078.6
361.28952	4318.6
363.26633	9663.8
365.28128	3559.9
375.30591	4761.6
375.36981	3649.4
377.28333	4845.7
379.29913	3289.1
385.28757	17420.4
391.11481	2670.1
391.29605	3189.1
393.31363	3954.1
403.2515	4306.2
403.29666	59544.2
403.36606	140245.9
421.30515	179962.1
421.3439	19625.5
421.37766	26730.4
447.34402	5230.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HK
PEPMASS=421.310094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -5.9589; sirius atomic difference: 6C, 2H, -5O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HK
SCANS=3732
ADDUCT=[M+H]+
EXACTMASS=420.302794269207
FORMULA=N/A
SPLASH=splash10-00e9-2960200000-238c650c54b8d0f77305
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.05415	8155.6
81.07005	39877.5
83.0489	4120.9
83.08569	61183.8
84.09901	1879.8
85.0647	8006.2
85.10107	4553.0
91.05444	8995.8
91.86987	1983.1
93.06999	21455.9
95.049	6086.6
95.07995	3188.0
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97.06451	8052.8
97.10122	28403.6
99.08028	6390.0
105.06374	2314.9
105.06998	27203.2
107.04861	2000.9
107.07922	2432.3
107.0856	35202.2
109.06474	9989.4
109.10127	46658.1
111.08016	7386.4
111.11639	6777.3
113.09586	3084.7
113.74366	1861.8
115.07518	4655.5
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403.29904	90809.2
403.35782	10410.3
406.28339	4590.9
421.30771	162552.4
END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HL
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554.33459	26.0
570.28613	16.0
618.3858	30.0
674.15814	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HM
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CHARGE=1
MSLEVEL=2
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000004HM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HM
SCANS=3734
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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407.21384	1356.7
425.2601	190082.5
425.39053	18875.0
447.34555	5887.4
448.34561	1993.9
END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=31.0
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HN
SCANS=3735
ADDUCT=[M+H]+
EXACTMASS=424.28266897
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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725.396	19.0
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730.33862	16.0
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770.44708	15.0
779.27252	20.0
873.49609	18.0
882.40247	18.0
1567.48132	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HO
PEPMASS=425.302182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -1.9668; sirius atomic difference: 5C, 2H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HO
SCANS=3736
ADDUCT=[M+H]+
EXACTMASS=424.294881512391
FORMULA=N/A
SPLASH=splash10-0adi-2951100000-4c02efc2ac6a7f421b4a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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397.31	7820.8
407.25473	9049.2
407.29376	66887.8
425.22757	48176.8
425.30536	90537.6
447.34473	8800.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HP
PEPMASS=425.306025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass -1.963; sirius atomic difference: 5C, 2H, -4O; buddy atomic difference: 5C, 2H, -4O); potential ISF [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HP
SCANS=3737
ADDUCT=[M+H]+
EXACTMASS=424.29872487123504
FORMULA=N/A
SPLASH=splash10-0fk9-6981100000-53cf53a8129e0cd24f98
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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117.06977	3010.5
119.08533	12489.9
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123.11644	36787.3
124.11959	1548.4
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145.10063	10890.3
147.06622	881.8
147.07967	5290.7
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424.29562	5565.3
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426.22168	1052.5
426.3121	16638.9
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407.2937	7565.2
408.29688	3590.3
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426.3085	893.8
431.22653	494.7
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BEGIN IONS
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HS
PEPMASS=429.225717
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 1.9567; sirius atomic difference: 2C, -6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HS
SCANS=3740
ADDUCT=[M+H]+
EXACTMASS=428.21841732
FORMULA=N/A
SPLASH=splash10-08i0-0696400000-71fda0fc31228e6ca133
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HT
PEPMASS=429.227387
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 1.9584; sirius atomic difference: 2C, -6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HT
SCANS=3741
ADDUCT=[M+H]+
EXACTMASS=428.22008729
FORMULA=N/A
SPLASH=splash10-03fr-0796400000-941130f61b3c5dde5479
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.03295	26.0
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510.09955	22.0
559.29395	22.0
573.2868	20.0
1443.36157	28.0
1903.80908	38.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HU
PEPMASS=429.304321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.2326
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 2.0353; sirius atomic difference: 4C, 2H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HU
SCANS=3742
ADDUCT=[M+H]+
EXACTMASS=428.29702129
FORMULA=N/A
SPLASH=splash10-03y0-0893200000-7666bd4b6f1d1f0f55f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1295.26587	91.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HV
PEPMASS=431.227263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 3.9583) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HV
SCANS=3743
ADDUCT=[M+H]+
EXACTMASS=430.21996267
FORMULA=N/A
SPLASH=splash10-01u0-0694600000-ac4fe53c6dbf1a455a8a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05362	80.0
79.61496	20.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HW
PEPMASS=432.280215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 5.0112; sirius atomic difference: -4C, -1H, 5N, -1O; buddy atomic difference: -4C, -1H, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HW
SCANS=3744
ADDUCT=[M+H]+
EXACTMASS=431.27291481
FORMULA=N/A
SPLASH=splash10-001i-0223900000-cda2193b42a5a00492d3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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561.35773	12.0
711.47498	15.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=28.3316
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HX
SCANS=3745
ADDUCT=[M+H]+
EXACTMASS=432.25533428
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HY
PEPMASS=433.265692
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 5.9967; sirius atomic difference: -4C, -2H, 4N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HY
SCANS=3746
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SPLASH=splash10-00ai-0595000000-b882fb908f73e6e4a14f
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192.10187	8098.3
192.13844	34308.5
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199.18089	2521.0
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201.16003	2023.4
205.09743	2098.4
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206.15419	36221.3
207.15787	2214.3
208.16971	113175.1
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209.17339	7564.5
210.14894	93202.1
211.10823	2007.9
211.1524	6510.0
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217.08215	14701.8
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223.18108	2476.2
225.12383	4894.3
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243.20686	37853.7
244.19104	84494.8
245.19437	6256.2
246.19644	2097.6
249.1256	6479.3
251.1627	2967.8
251.1756	60396.3
252.15959	68281.5
252.1795	6215.5
253.16354	4551.7
255.14871	3870.7
255.17046	4457.1
256.17255	2589.9
263.13953	4332.1
268.18918	1963.5
268.20224	5004.4
269.18613	76979.6
270.1702	154084.2
270.18793	4968.0
271.14417	2793.9
271.17377	16552.1
271.20132	5297.4
272.17624	7609.5
273.18063	2207.8
274.17957	3562.3
274.19244	2457.1
277.19055	8309.4
284.1965	2434.6
286.21317	8539.9
287.19672	271346.1
288.20032	21169.2
289.15439	2237.0
291.20609	8006.3
291.21982	22124.5
292.23856	4263.1
295.20163	6616.0
300.17068	4766.0
301.19113	6825.2
302.18765	6284.7
308.23346	3837.2
309.21692	8088.9
310.24985	2101.8
317.18622	4897.0
318.15353	1901.2
318.21805	4743.4
319.19879	95329.8
319.21576	28459.1
320.20572	18021.1
326.24393	7925.3
327.228	2801.2
335.19653	18911.4
336.22842	64842.6
337.21246	72471.7
337.2312	6250.3
338.21606	7821.7
352.22403	3622.2
353.20786	10876.7
354.23898	253983.0
355.22266	15574.6
355.2424	28463.8
362.20773	23795.3
363.19193	36268.7
363.21146	3211.8
364.19583	5465.8
372.24966	152274.1
373.23209	2505.3
373.25284	16557.8
379.23419	7523.9
380.21826	127409.2
381.20074	8469.6
381.22308	9949.4
390.25995	35980.6
391.14697	1774.9
391.26215	3623.3
397.24487	63518.1
398.22821	40389.0
398.24768	3538.9
399.23209	4942.4
409.71051	1968.5
414.26031	3590.0
415.25522	47519.2
416.18454	2413.6
416.2363	3265.0
416.25967	5719.1
432.26007	2790.6
433.20789	3864.7
433.24017	2818.7
433.26587	7503.9
434.19022	2437.3
434.27673	18845.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004HZ
PEPMASS=434.249971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 6.981; sirius atomic difference: -1C, -5H, 4N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004HZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004HZ
SCANS=3747
ADDUCT=[M+H]+
EXACTMASS=433.24267062
FORMULA=N/A
SPLASH=splash10-001i-1796821000-da92267c6ac230a39b0e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=435.236982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 7.968; sirius atomic difference: -1C, -7H, 1F, 4N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004I0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004I0
SCANS=3748
ADDUCT=[M+H]+
EXACTMASS=434.22968228
FORMULA=N/A
SPLASH=splash10-000i-0686900000-27ff14075b9448777b06
MS2_EXPLAINED_INTENSITY=N/A
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438.09308	96.0
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438.28387	204.0
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438.62167	72.0
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456.8475	76.0
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491.2038	196.0
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500.13083	152.0
514.32788	20.0
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518.19891	176.0
519.25391	160.0
522.40704	20.0
526.44971	20.0
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539.19263	156.0
556.22955	136.0
565.49963	48.0
589.84729	20.0
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635.39813	136.0
637.8208	92.0
657.44971	88.0
673.29993	72.0
683.44312	20.0
691.73151	128.0
745.37933	132.0
746.32397	20.0
772.92407	20.0
775.66229	20.0
831.8219	20.0
857.35156	20.0
871.1087	60.0
873.02252	116.0
939.45807	72.0
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966.40405	20.0
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998.39905	56.0
1027.68787	76.0
1038.47351	20.0
1045.60962	20.0
1048.3241	20.0
1122.07996	20.0
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1199.86438	20.0
1259.59741	136.0
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1354.98572	20.0
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1437.38513	20.0
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1494.76807	20.0
1619.36084	20.0
1730.59875	20.0
1778.72156	20.0
1810.52148	20.0
1887.38281	20.0
1896.61804	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004I1
PEPMASS=435.288391
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 8.0194; sirius atomic difference: 6C, -4O; buddy atomic difference: 6C, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004I1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004I1
SCANS=3749
ADDUCT=[M+H]+
EXACTMASS=434.28109111
FORMULA=N/A
SPLASH=splash10-000i-0962300000-794429be3e599271c8dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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71.051	628.0
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80.58031	296.0
82.07722	252.0
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93.06902	520.0
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100.1633	180.0
105.06738	932.0
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107.08438	1296.0
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108.67281	188.0
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114.25504	208.0
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121.09953	340.0
123.07616	328.0
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124.12767	108.0
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125.13966	264.0
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127.15129	220.0
131.08195	648.0
133.09879	600.0
135.08131	1116.0
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135.22182	236.0
136.07382	196.0
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138.13377	244.0
144.05077	244.0
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146.11104	500.0
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147.11522	936.0
148.08211	188.0
149.02246	828.0
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150.09428	168.0
151.06758	100.0
153.0679	192.0
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435.34427	1224.0
436.29272	2564.0
436.54736	76.0
636.75311	152.0
869.31519	100.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004I2
PEPMASS=435.289459
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 8.0205; sirius atomic difference: 6C, -4O; buddy atomic difference: 6C, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004I2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004I2
SCANS=3750
ADDUCT=[M+H]+
EXACTMASS=434.282159228516
FORMULA=N/A
SPLASH=splash10-000i-1972300000-33aec8f59bd24f6c1700
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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69.06971	8475.6
74.37755	2162.5
77.95087	2386.8
79.05415	6299.4
79.31157	2796.1
81.0697	13131.8
82.97559	2611.3
83.08537	5851.1
84.2926	2838.3
88.08144	2498.6
91.05405	7247.5
92.46862	2609.6
93.06969	18611.5
95.049	5447.5
95.08534	45080.8
103.05385	2519.5
105.06976	17504.1
105.2952	2367.5
107.04903	2714.3
107.08537	27472.4
107.19794	2434.8
109.01638	2757.6
109.0647	5412.2
109.09799	2618.7
109.10103	29333.4
111.08033	4956.1
112.45644	2362.3
117.06983	5664.6
119.0854	37133.5
121.06464	57422.9
121.10107	19204.8
123.08038	4528.8
123.11684	6178.6
127.54799	2573.8
128.06212	3531.1
129.06976	3987.5
131.08539	14182.1
133.10106	26322.7
135.11676	7707.8
135.235	2499.4
141.3981	2692.7
143.0853	17852.0
144.0932	4391.5
145.10112	26372.7
147.08064	4063.4
147.11671	13404.8
147.88213	3088.9
147.89084	7126.7
147.90001	8294.9
147.91022	7951.7
147.91896	4053.1
147.92815	2398.8
149.09564	4854.5
149.11848	2517.0
149.13235	6219.7
155.08534	8901.7
156.09331	5675.9
157.10101	18902.7
158.10881	3960.9
159.0802	7224.4
159.11684	25659.1
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161.13232	9173.7
166.71768	2781.4
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171.08041	25337.7
171.11674	15400.1
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173.1324	9868.3
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173.48566	3372.8
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185.09612	8711.9
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192.09308	6943.3
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210.14108	3194.5
211.11189	23266.1
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247.14853	7076.1
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249.12677	3290.3
249.16339	3725.7
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253.1949	4649.4
259.14761	3774.1
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263.17996	6883.9
265.15933	4094.0
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275.17975	13441.9
277.15851	2984.5
277.19464	5925.3
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281.19022	3492.8
289.1951	4562.4
291.17474	7549.0
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295.20572	3026.8
299.20175	2811.9
301.1947	4104.5
303.21078	4035.8
305.19019	7563.3
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319.20526	7612.9
321.22101	4055.9
335.23773	3257.4
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389.28433	109233.5
389.31882	8450.7
393.27948	4043.2
399.26797	10535.2
407.2937	5930.0
417.27927	99932.0
417.31171	4852.1
432.63437	2656.5
435.17828	9913.8
435.28955	149497.9
435.32581	54190.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004I3
PEPMASS=435.290649
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 8.0216; sirius atomic difference: 6C, -4O; buddy atomic difference: 6C, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004I3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004I3
SCANS=3751
ADDUCT=[M+H]+
EXACTMASS=434.283348609242
FORMULA=N/A
SPLASH=splash10-00kr-1931100000-3c02facb78d582750e1a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.06502	17025.2
88.64486	1887.3
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95.04922	26779.5
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97.06486	19623.4
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101.05976	5799.5
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111.04393	4180.0
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115.07526	4199.7
117.07014	13308.0
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121.06486	15518.0
121.10114	45448.5
123.08042	30224.1
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125.05957	9501.2
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129.06975	7557.1
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133.06491	6046.9
133.10117	52846.5
133.11084	1986.6
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135.1167	20349.2
137.05956	3196.7
137.09616	14069.9
137.13258	2333.5
139.0757	6532.6
139.11157	5013.9
141.06972	4273.0
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143.07495	1622.2
143.08562	31659.7
144.09325	2843.4
145.06494	5044.5
145.1011	95037.5
147.08044	15099.3
147.11676	37503.9
149.06038	2564.2
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149.13243	26723.0
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151.11172	13574.5
151.15178	2047.0
153.09106	15844.6
153.12799	3047.1
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155.10646	3409.8
156.09317	5825.2
157.10112	50272.0
158.10913	2118.6
159.08052	8775.5
159.11688	66279.1
161.09599	21813.1
161.13257	36882.3
161.1449	3877.2
163.07549	5302.6
163.1116	22643.7
163.14838	8932.5
165.09111	14315.3
165.12738	6548.8
167.07143	2950.8
167.08568	5886.9
167.10664	9233.9
168.09308	2136.5
169.08716	2713.5
169.101	43012.3
171.07973	4130.2
171.11678	59361.3
172.12447	2735.4
173.09627	12318.6
173.13243	59854.7
175.0753	2608.9
175.11182	21501.1
175.14792	18675.0
177.09177	4913.4
177.1274	36669.7
179.10759	5772.5
179.14326	12863.6
180.09422	3063.4
181.08676	3220.1
181.10139	14372.4
181.12273	4442.0
182.10922	4242.0
183.10155	12830.3
183.11699	46534.2
185.09608	8316.1
185.13248	48630.6
187.11203	15750.1
187.14807	50195.4
189.12749	30606.8
189.16356	7192.0
191.10588	6013.7
191.14348	19917.4
193.10138	5467.9
193.12236	9493.5
194.1089	3190.0
195.10133	4806.5
195.11679	21611.6
196.12473	3721.2
197.0966	4983.3
197.11444	4388.9
197.13219	43074.8
199.11166	19993.5
199.1284	2733.5
199.13152	3064.3
199.14813	24751.2
201.1275	33822.8
201.16386	13603.9
203.10744	3569.8
203.14325	28531.2
205.10327	3568.3
205.12245	9640.5
205.1588	13128.7
207.11681	10815.9
207.13773	5981.0
209.09837	2263.6
209.11603	4636.8
209.1326	30633.6
211.11314	4016.7
211.13177	4489.1
211.14862	24871.3
213.12781	20200.8
213.16331	12649.7
215.10822	4421.3
215.1432	22958.4
217.12352	5892.3
217.15868	14590.0
219.11839	3790.5
219.138	9667.0
220.1243	2454.3
221.13379	14776.5
222.1398	2983.2
223.14845	19134.8
225.12691	6491.7
225.16385	11154.0
227.14302	23181.8
227.1785	4952.9
229.12294	4989.2
229.15851	19524.2
231.11725	4495.5
231.13867	7163.8
231.17397	4099.8
233.13275	6801.2
233.15324	4278.0
235.14711	14751.9
237.12743	3290.1
237.16388	16334.7
239.14485	11905.8
239.17909	6316.2
241.15868	21740.2
241.19427	3635.0
243.138	4079.3
243.17477	9507.7
245.15352	6226.9
246.14206	2629.7
247.14835	6394.0
249.16562	16243.3
251.14307	7699.7
251.18048	14019.8
253.15862	16800.9
255.1739	13823.1
257.15417	4056.8
257.19031	4995.1
259.1474	6447.5
259.17111	3005.0
261.16345	6896.8
263.17917	7168.9
265.1582	8721.2
265.19559	5776.4
267.17514	16499.9
269.18976	16024.7
275.1792	11419.7
277.15906	5540.1
277.19449	7410.6
279.17401	7587.5
281.18878	7287.1
283.17014	2171.5
283.20386	3010.8
285.18665	2549.0
287.17856	4279.6
289.19452	4821.6
291.20718	2292.2
293.19064	4563.0
295.20642	3891.4
297.18515	5919.7
301.19464	5217.7
303.21066	4596.4
305.1904	5255.0
305.22559	5844.7
307.20532	4383.8
309.22232	5434.6
315.21112	5825.3
317.19031	3550.7
317.22565	8775.6
319.20557	4691.2
321.18732	3298.8
321.22244	4285.7
323.20148	3728.3
323.23798	4486.9
331.20599	3656.7
333.22366	10034.9
335.20145	2936.2
335.23749	7992.9
336.245	6003.7
339.23471	2841.5
343.20496	5308.8
343.24203	3465.7
345.22198	5160.8
347.23718	4124.1
351.2308	4170.3
359.23578	3900.8
361.21329	4770.2
361.25256	25768.9
363.23087	7424.6
363.27045	2951.7
371.27328	6168.7
375.23035	2946.1
381.25073	5262.5
387.2674	14013.2
389.28424	32688.6
399.26886	24231.1
402.25198	2341.1
405.28009	17902.3
407.29626	5686.1
417.22812	6586.6
417.27896	72153.9
435.23505	74077.7
435.28894	197499.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004I4
PEPMASS=437.305469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 10.0365; sirius atomic difference: 6C, 2H, -4O; buddy atomic difference: 6C, 2H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004I4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004I4
SCANS=3752
ADDUCT=[M+H]+
EXACTMASS=436.29816858015903
FORMULA=N/A
SPLASH=splash10-000i-2931200000-1841088b2f73f39be6da
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.30692	1158.1
55.01852	1849.6
55.05472	4537.9
57.0341	2825.2
57.07034	2086.2
59.04956	2218.8
63.2592	1242.5
63.74342	1241.9
67.0546	9597.1
68.94007	1223.3
69.03384	5481.7
69.07017	10194.2
69.17586	1271.8
70.06529	1456.5
71.04945	4252.6
73.06482	1502.4
73.15506	1381.0
74.99842	1341.2
78.39696	1237.6
79.05424	10705.8
79.05793	1069.9
81.03386	2771.2
81.07005	21404.0
83.04935	7859.6
83.08581	5611.8
84.36035	1342.7
85.0284	1278.2
85.06477	9419.6
91.05421	9139.4
93.0699	36603.3
95.04905	11593.5
95.07968	2483.4
95.08555	32176.8
97.0648	8807.1
97.10104	2793.4
99.04409	10111.4
99.0804	37774.7
101.05978	3070.2
102.47897	1348.3
105.0699	30424.8
107.04922	2244.1
107.08553	67918.0
108.08907	1797.9
109.02782	1853.2
109.06472	14247.2
109.10126	19791.7
111.04402	3746.3
111.0804	11025.8
113.05946	5886.3
113.09594	4108.8
114.43705	1341.2
117.06989	6431.2
119.08553	48931.6
120.6911	1561.0
121.06479	5687.3
121.10108	31061.8
123.0433	1623.3
123.08029	12767.9
123.11665	9417.6
125.05959	6176.5
125.09602	12112.4
127.07518	6385.9
127.11216	1787.8
129.06984	5824.8
131.08542	29553.7
133.06451	3064.8
133.10114	32320.2
135.08069	11195.5
135.11679	17411.5
137.05965	2936.7
137.09656	7209.8
137.13298	1992.2
139.07524	4196.6
139.11166	4896.9
141.06985	1921.1
141.09106	3207.5
143.08553	17335.0
145.10114	45675.1
146.60536	1348.1
147.08023	11112.2
147.11673	35930.5
149.0584	2396.0
149.09656	11863.4
149.1328	8673.5
151.07527	5475.8
151.1116	6043.4
153.09128	7727.1
153.12794	3906.3
155.08517	9250.8
155.10562	1534.8
156.09341	2876.9
157.10112	31237.4
158.10776	1575.2
159.08037	6542.9
159.11694	32903.3
161.09596	11779.9
161.13278	21944.3
163.07494	3325.1
163.11165	11682.0
163.14828	7819.8
165.09126	7950.7
165.12686	3559.0
167.07047	1589.1
167.08475	3200.7
167.10645	2846.4
169.08696	2891.3
169.10104	20713.4
170.10797	1978.9
171.11685	29150.7
172.12027	1513.9
173.09639	7236.0
173.13255	42756.4
175.07446	2177.2
175.11165	10034.0
175.14781	11973.8
177.09105	4208.6
177.12775	5442.1
179.10674	4596.6
179.14276	3558.1
181.1008	7346.8
181.12175	3805.8
183.10191	3140.7
183.11652	23760.1
184.12135	2341.9
185.09673	3442.7
185.13242	30801.4
187.11235	8970.2
187.13435	1726.1
187.14848	25708.9
188.15137	1831.4
189.09109	4665.4
189.12729	11492.2
189.16377	4095.5
191.10603	4526.7
191.14331	6859.6
193.08456	1650.0
193.10144	2812.3
193.12263	3247.9
194.10951	2861.2
195.10162	1856.5
195.11696	10264.6
195.13724	1509.8
197.11525	1846.7
197.13245	21648.6
198.13916	1613.5
199.11177	6424.4
199.14792	22146.8
200.15382	1668.8
201.09097	2195.2
201.12733	11141.7
201.16388	12807.8
202.12965	1737.5
203.0524	3509.6
203.10672	2922.9
203.14302	6699.7
203.17995	2345.2
205.12201	6175.5
205.15883	3020.3
207.11629	5442.1
207.13661	2628.2
209.13309	14658.3
211.09406	1629.6
211.11241	3803.9
211.14787	16768.8
213.12827	7698.3
213.16318	9140.0
215.10655	3246.8
215.14313	4619.2
215.17867	2117.8
217.12254	4240.1
217.15884	4207.9
219.11789	3307.0
219.13779	5458.9
221.11566	1444.7
221.13339	9947.1
221.15286	2041.1
223.11343	2235.9
223.14934	9942.0
225.12811	2477.2
225.16356	7836.6
227.1436	8534.8
227.17921	4218.3
229.12215	1845.8
229.15797	3730.6
229.19606	2049.0
231.13794	5477.8
231.17253	2119.0
233.13309	3405.7
233.15384	2481.7
235.14951	7803.7
237.16408	9472.7
239.08833	1534.6
239.14261	4045.4
239.17979	4599.1
241.15904	6071.2
241.19569	3289.1
243.13773	3588.7
243.17392	3364.1
245.15309	3982.3
246.13768	1765.0
247.147	4806.5
247.16988	2028.7
249.1657	8991.8
251.1246	2681.1
251.17963	12947.8
253.16028	6725.1
253.19507	7248.4
255.17383	5207.8
257.15219	5612.0
257.189	1568.9
259.17139	1846.5
259.20474	2014.6
261.16382	5355.5
263.17889	3903.1
265.16049	2795.6
265.19461	4711.9
267.17542	7019.7
267.20767	1520.5
269.1907	4285.0
271.16956	3705.6
271.20401	2608.1
273.16092	3217.7
273.18753	2638.5
275.17883	5526.1
277.19501	3397.1
279.17642	8238.1
281.18991	2359.3
283.16983	3281.5
283.2048	2481.3
287.17871	3343.7
289.19501	3908.1
291.1795	1845.8
291.20963	7972.0
293.19235	2830.7
295.20685	2243.0
297.18439	23494.7
301.19263	2731.4
303.21051	4837.5
305.19095	2430.2
307.20557	2317.0
315.1962	2550.2
317.22592	4833.0
319.20642	2793.5
319.24133	3210.6
321.22076	3133.1
327.19443	1900.5
329.22659	2328.9
331.20453	1691.5
335.23737	4015.1
337.21497	1980.6
337.25052	2252.9
345.21759	1608.2
345.25745	2309.2
347.23734	13042.5
349.21475	4464.6
361.25458	2524.4
363.26755	9630.2
365.24716	43730.8
373.28955	3494.5
379.26633	1468.8
389.28424	7667.3
391.21585	1848.5
391.30112	8687.0
393.27533	2279.8
401.23773	3109.9
401.28262	12883.5
407.2951	5028.3
409.31076	2045.0
419.20221	5451.6
419.24664	7692.1
419.29398	32152.3
437.21329	76469.4
437.25534	60402.3
437.30548	61234.4
447.34546	2189.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004I5
PEPMASS=439.267317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 11.9983; sirius atomic difference: 1C) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004I5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004I5
SCANS=3753
ADDUCT=[M+H]+
EXACTMASS=438.26001739
FORMULA=N/A
SPLASH=splash10-00lj-0797000000-ddbbae33b39f140bceec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.05475	140.0
95.08635	857.0
95.28678	67.0
96.17267	79.0
96.73324	65.0
97.06504	349.0
97.09966	74.0
99.00522	88.0
99.04436	1015.0
99.07539	88.0
100.05237	146.0
101.06123	741.0
102.05838	72.0
105.06873	1378.0
106.03997	86.0
106.07426	277.0
106.55975	74.0
107.08556	2305.0
108.06762	67.0
108.09009	193.0
109.04272	117.0
109.06439	578.0
109.10212	704.0
110.07345	75.0
110.10106	81.0
111.08005	642.0
115.07558	116.0
115.11381	66.0
116.3279	83.0
117.06886	337.0
119.08545	2042.0
120.08904	350.0
121.06761	490.0
121.10217	1880.0
122.07205	68.0
123.035	85.0
123.07926	1078.0
123.11494	214.0
124.05676	79.0
124.08628	129.0
124.12143	69.0
125.05972	215.0
125.0961	443.0
126.10062	114.0
127.0747	736.0
128.06203	130.0
129.02483	76.0
129.06549	415.0
130.0556	95.0
130.07507	219.0
131.03003	157.0
131.0858	2303.0
132.08929	221.0
133.05923	140.0
133.10037	2620.0
133.58167	85.0
134.10489	235.0
134.44878	66.0
135.03136	89.0
135.05174	104.0
135.07967	715.0
135.11613	1108.0
136.08185	199.0
136.11774	311.0
137.09618	969.0
138.09601	141.0
139.07675	351.0
139.1089	134.0
141.06819	260.0
141.09181	283.0
142.0791	172.0
143.03067	69.0
143.08507	2077.0
144.09058	242.0
145.05954	175.0
145.09946	2865.0
146.07318	137.0
146.10281	522.0
147.08006	793.0
147.11563	2184.0
148.10103	67.0
148.12312	291.0
149.09567	2128.0
149.13135	487.0
150.0983	411.0
151.08234	274.0
151.11177	521.0
152.08141	89.0
153.09178	947.0
155.08524	1425.0
156.09103	547.0
157.10239	2828.0
158.10301	449.0
159.08182	705.0
159.11534	2176.0
160.07217	102.0
160.08705	123.0
160.12399	256.0
161.03253	110.0
161.09508	1411.0
161.13185	917.0
162.05966	65.0
162.09529	339.0
163.07533	229.0
163.1115	1055.0
163.15572	145.0
164.11511	144.0
165.04967	177.0
165.09317	750.0
165.12996	288.0
166.07376	117.0
167.10818	862.0
168.09476	162.0
168.11375	98.0
169.10002	2584.0
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170.10712	390.0
171.04158	103.0
171.08153	693.0
171.11667	3208.0
171.36	65.0
172.1178	527.0
173.0612	139.0
173.09731	1498.0
173.13205	2282.0
174.05289	142.0
174.09456	190.0
174.1375	385.0
175.07167	228.0
175.11137	1970.0
175.14648	465.0
176.0793	95.0
176.10547	139.0
176.15253	168.0
177.09311	1488.0
177.12798	683.0
178.09392	150.0
178.11641	202.0
179.10658	632.0
179.1449	112.0
180.11226	79.0
181.05968	79.0
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182.0141	67.0
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183.01208	68.0
183.0584	203.0
183.11652	4198.0
184.12157	1148.0
184.62279	69.0
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186.14044	354.0
187.04503	81.0
187.11072	1503.0
187.14693	888.0
188.11639	322.0
188.15434	300.0
189.09502	492.0
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190.10562	145.0
190.13423	346.0
191.04233	67.0
191.10707	1774.0
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192.06313	68.0
192.11107	289.0
192.14526	68.0
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195.06133	90.0
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199.07722	236.0
199.11041	1355.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004I6
PEPMASS=439.268731
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 11.9997) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004I6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004I6
SCANS=3754
ADDUCT=[M+H]+
EXACTMASS=438.261431073794
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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339.2312	8721.4
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367.22614	16088.5
385.23721	9322.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004I7
PEPMASS=439.320482
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004I7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004I7
SCANS=3756
ADDUCT=[M+H]+
EXACTMASS=438.31318231
FORMULA=N/A
SPLASH=splash10-03dr-1892100000-268017696a9f8bb44f29
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1978.54175	236.0
END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004I8
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END IONS

BEGIN IONS
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CHARGE=1
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434.15753	1595.4
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END IONS

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

BEGIN IONS
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PI=Pieter Dorrestein
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IB
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000004IC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IC
SCANS=3761
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END IONS

BEGIN IONS
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PEPMASS=447.260028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 19.991; sirius atomic difference: -6C, -4H, 8N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ID
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ID
SCANS=3762
ADDUCT=[M+H]+
EXACTMASS=446.25272768
FORMULA=N/A
SPLASH=splash10-0002-0595700000-df8afd6439ac30f73051
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1953.78552	20.0
END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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906.30359	53.0
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END IONS

BEGIN IONS
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004IG
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79.05441	2252.5
80.0749	1728.4
81.0657	1808.2
81.06969	10355.0
83.14215	1506.9
85.0647	5177.8
87.42053	1822.7
91.05414	3296.6
93.06971	10401.6
93.13725	1690.1
95.08528	5063.2
97.06431	3497.0
99.04416	4064.8
105.06959	9246.3
106.00484	1924.7
107.08529	11107.0
109.06496	2853.3
109.101	3358.6
111.08007	7756.9
112.07591	1972.2
117.06985	2293.3
118.99965	1753.8
119.0853	15805.4
121.10112	4878.4
123.08041	7660.3
125.09595	1986.8
127.07486	1922.2
131.08546	11540.2
133.10112	13810.5
135.08022	2860.8
135.1172	3628.1
137.09607	2368.6
143.08566	7638.4
145.10101	9986.3
147.08031	5416.2
147.11667	12003.4
149.09624	3345.9
149.13246	2426.8
149.5451	1993.3
155.08553	3735.7
157.10081	11081.4
158.08115	4799.1
159.08035	6294.0
159.11588	8292.5
161.09615	4059.2
161.13243	2304.9
163.11174	4333.1
169.10103	6546.5
170.52196	1976.9
171.1162	8318.3
173.09599	5332.6
173.13287	6549.3
175.07619	2208.7
175.11137	5613.5
177.12727	4641.9
183.11644	6493.7
185.0961	2915.2
185.13261	7729.4
187.11145	4422.8
189.12613	4216.3
191.80426	2119.6
195.11685	6457.2
197.13245	5224.9
199.11313	2469.7
199.14815	7631.3
209.13159	8570.7
211.1476	8291.6
213.16327	2466.8
215.14149	2952.3
217.15878	3097.5
220.27113	2059.2
221.1331	3887.7
223.14755	3165.2
225.12752	3786.9
227.14273	4334.3
233.13177	2379.1
235.14769	3126.4
249.1637	3093.9
253.15845	3970.6
257.15533	1970.4
263.14285	2018.1
275.1796	2756.6
277.19431	4182.0
295.20517	2872.2
301.19275	2304.3
309.22073	2463.1
319.20541	2876.9
337.21609	3111.7
472.85855	2172.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004IH
PEPMASS=448.270203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 21.0012) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004IH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IH
SCANS=3766
ADDUCT=[M+H]+
EXACTMASS=447.262902636719
FORMULA=N/A
SPLASH=splash10-0a6s-3950000000-1439bdd56ea006a8db51
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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52.73994	2049.6
55.01854	6600.7
55.02126	1985.9
55.05498	49338.8
57.03429	2610.9
57.0706	6084.1
62.48211	2140.0
67.05114	2868.8
67.05488	42824.0
69.03431	5310.1
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70.06581	4422.8
71.04974	4961.6
74.95143	2199.1
76.03989	357461.1
79.05476	35023.8
81.0704	111953.8
81.0753	4910.2
83.04948	11038.4
83.08592	16515.2
84.04538	2343.7
85.06525	43283.4
91.05462	37741.8
93.07027	84761.4
95.04945	5094.3
95.08591	112063.8
97.06538	14347.3
97.10166	8304.0
98.06059	3603.7
99.08076	7353.9
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105.07013	100253.2
107.08575	132271.4
109.06509	24835.5
109.0939	3853.5
109.10143	77755.5
110.05997	2423.5
111.08055	19153.7
112.07588	21416.8
114.05485	6125.2
115.0536	2937.9
117.06982	21194.1
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121.06489	8928.6
121.1013	76333.0
122.10452	3303.7
123.0806	37567.8
123.11695	20609.8
125.09634	13890.6
128.0621	3578.1
129.0699	15304.0
130.05093	2413.1
131.08556	69380.0
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133.09106	4403.6
133.10118	90916.4
135.0802	10834.2
135.11671	51325.2
137.09586	21786.4
138.09137	9076.3
141.0696	8593.7
142.07703	3059.8
143.08542	77070.2
145.10109	105672.6
147.08012	11168.6
147.11668	90667.5
149.0959	27500.2
149.13237	21376.2
151.11189	11571.5
152.10658	7980.5
155.08527	32784.2
156.06549	4723.3
156.09303	3383.7
157.10106	104330.0
158.08105	95072.2
159.08049	9534.7
159.11668	102810.5
159.13011	3727.5
161.09569	13541.9
161.13231	53383.6
161.14459	4578.9
163.11134	23874.7
163.14767	8392.0
166.12238	3681.0
167.08586	12647.0
169.10118	54904.2
171.11658	108248.9
172.09663	3017.5
173.09631	11597.1
173.13237	60932.3
175.11212	26005.6
175.14787	21555.8
177.12733	21378.0
179.08484	11114.2
181.10074	26684.8
183.11658	69054.3
184.09702	6772.7
184.12335	4785.4
185.09689	12324.3
185.13223	83566.0
187.11206	30935.6
187.14783	35509.4
189.12698	21268.9
189.16367	10602.7
191.14302	9259.5
193.10121	8307.9
194.10904	23338.5
195.11696	30306.4
196.1243	7459.1
197.13225	49363.6
198.11096	4447.2
198.13979	3341.7
199.11198	10787.1
199.14792	141805.5
201.12703	12144.1
201.16341	28196.0
203.14302	12307.3
205.63573	2391.3
207.11673	19896.1
208.1248	3188.6
209.13229	538870.2
210.13933	4268.0
211.11281	3574.1
211.14769	81295.6
212.12733	3485.9
213.12936	22638.8
213.16341	107479.5
215.14256	22483.6
215.17882	19396.8
217.15848	13321.1
219.11621	4169.6
221.13226	12286.9
223.11148	4387.3
223.14777	41087.4
225.12801	15350.0
225.16325	49705.0
227.14287	83251.4
227.17842	48393.9
229.15831	26022.2
229.19463	3921.8
231.17422	10341.9
233.13251	6246.2
234.14142	3727.2
235.14784	19193.3
236.15614	10329.3
237.16354	21761.6
239.14188	6865.4
239.17903	26642.9
241.15845	23370.0
241.1945	28862.6
243.17407	26389.5
245.1322	4056.0
245.18976	5525.5
249.16299	17232.8
251.14363	2865.9
251.1792	11867.0
252.18631	3545.6
253.15863	7474.4
253.19461	14976.7
254.16649	6541.5
254.20364	3474.4
255.17393	8971.3
257.18628	3042.4
259.14722	5698.7
261.16333	6793.0
262.17087	4952.3
263.14804	3037.5
263.1785	26599.0
265.19461	7828.5
267.17334	8333.4
267.21091	4700.1
269.18988	3971.9
271.17001	3431.9
272.1557	2496.7
275.17957	2762.1
277.16263	4610.3
277.19498	19680.5
279.21033	5517.7
281.18936	14240.9
281.22211	3478.6
283.20505	5224.7
286.16919	3253.9
291.21002	8099.5
293.1929	4277.0
293.22546	15146.4
295.17178	4026.5
295.20499	14053.3
295.24124	14639.3
301.19363	15669.6
309.22	8669.8
309.25644	12730.7
319.20465	27559.5
319.24152	47233.5
337.21481	11236.1
337.25195	57961.7
342.4386	2971.7
355.22394	3534.4
355.26398	6840.8
412.28412	4271.2
466.43445	2609.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004II
PEPMASS=448.306039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 21.037); spectral match to CCMSLIB00005435514, glycocholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004II
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004II
SCANS=3767
ADDUCT=[M+H]+
EXACTMASS=447.298739050604
FORMULA=N/A
SPLASH=splash10-0a4i-3950000000-8a942be74300ff57a0fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.74351	2299.8
54.91063	2047.9
55.01851	3545.5
55.05238	3417.1
55.05496	36297.0
56.83628	1952.6
57.0706	4878.6
67.05215	2434.0
67.05495	26539.2
68.37354	1969.7
69.03406	6156.9
69.07047	18932.7
70.06552	2975.4
71.04964	2211.4
71.78954	1961.3
74.02393	2166.0
75.23837	2174.0
76.03991	268308.0
76.04363	4434.5
76.3718	1946.9
79.05486	24864.4
81.07041	78835.2
81.07524	3315.3
83.0496	9796.8
83.08619	15523.6
83.90085	1915.0
85.06531	36822.0
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88.10042	1962.1
91.05454	28680.9
93.07029	67611.7
95.04945	5886.2
95.08591	83315.2
96.53785	2189.1
97.06512	6990.5
97.10154	5600.4
98.06027	3145.0
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105.07018	85420.0
106.31021	2138.0
107.08584	104706.5
109.06513	19205.5
109.10147	58365.3
111.08071	15714.4
112.07592	18409.6
114.05524	3570.1
117.0623	2947.1
117.07009	17649.4
119.08565	79072.4
121.06493	5588.4
121.10135	59035.8
123.08058	27765.4
123.11678	18193.3
125.09608	15077.1
129.06981	18040.8
131.08554	48533.6
133.06432	2365.3
133.1012	72196.3
135.08032	7642.8
135.11678	38596.2
137.09616	15928.0
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140.07083	3410.9
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143.08542	57225.3
145.10114	95602.0
147.08044	9721.8
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149.09599	19102.9
149.13271	12910.2
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152.1068	6898.4
155.08495	21202.4
156.06511	5280.6
157.1011	76498.8
158.08105	72031.6
158.274	2324.7
159.08057	6440.0
159.1167	93008.6
161.09619	8936.9
161.13239	41961.6
163.11145	22372.2
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165.12767	4328.4
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167.08548	9972.0
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171.07962	2474.3
171.11664	85117.1
172.09734	3105.8
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175.11162	22844.2
175.14784	18368.3
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181.10092	20240.7
183.11671	56605.7
183.13264	4313.3
184.09668	4309.8
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186.13846	2409.5
187.11194	20953.0
187.1481	33106.0
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191.14308	5655.2
193.10074	3820.1
194.10912	13951.8
195.11681	26232.9
196.12459	3600.5
197.13251	43676.6
198.13963	2244.5
199.11154	7260.6
199.14795	112193.1
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201.12787	13181.3
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203.14284	6619.7
205.15883	2767.2
207.11691	14850.2
208.12401	3190.7
209.13232	364665.0
210.13898	4032.1
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211.14813	56761.7
212.15454	3063.7
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235.14789	13573.5
236.15582	7300.0
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241.15837	15793.5
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245.132	4771.8
248.15262	2504.0
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251.1799	10472.7
252.1886	3235.9
253.1581	6788.2
253.19447	11985.3
254.16629	5348.5
254.20354	4397.0
255.17393	9923.8
256.13449	2451.7
257.18994	2821.7
259.147	2368.0
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263.14258	6266.4
263.17947	20686.0
265.19492	4684.5
267.17514	5303.7
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275.1781	5076.6
277.16632	2628.6
277.19431	16110.8
281.19043	8309.1
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283.20642	4085.5
286.17291	3287.2
291.21069	8913.3
293.22577	11792.0
295.2063	8735.8
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301.19431	7951.3
309.22092	7805.7
309.2576	7056.0
311.80057	2380.7
318.20523	2417.0
319.20517	18383.2
319.24179	43045.2
337.21542	8784.6
337.2522	46540.1
355.26297	6850.1
412.28735	2653.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004IJ
PEPMASS=453.299652
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 26.0307; sirius atomic difference: 1C, 2H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004IJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IJ
SCANS=3768
ADDUCT=[M+H]+
EXACTMASS=452.292352099609
FORMULA=N/A
SPLASH=splash10-0kmj-2940100000-d388cd5698a9c4b53231
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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67.05451	5796.8
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84.08068	3982.3
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177.16356	5424.4
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181.12245	4047.6
183.11667	11136.7
185.09543	2271.8
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187.11191	7903.3
187.14806	21186.8
189.09059	1936.9
189.12778	11591.6
189.16335	9609.1
191.10675	3205.4
191.14317	7076.3
191.17917	2157.4
193.12224	3326.5
193.15788	2825.8
195.11688	6712.9
195.1362	2604.8
197.09521	1814.5
197.13211	13125.1
198.14778	3491.4
199.11145	3765.9
199.14841	13479.0
201.12804	10553.2
201.14397	2366.2
201.16383	13443.8
203.14307	13363.5
203.17929	4490.7
205.12109	2864.3
205.15874	8962.7
207.13794	4973.5
209.1326	7953.5
211.14833	12419.9
213.1272	5827.2
213.16347	8795.2
215.14388	7019.7
215.17944	6666.3
217.12218	5345.8
217.15895	8593.3
219.1378	6244.0
219.17311	3035.5
221.13376	2272.8
221.1541	4011.4
223.14859	8149.8
225.12753	2612.5
225.16371	9692.8
226.14325	3575.6
227.14429	7031.5
227.1785	3646.7
229.1218	3119.2
229.15854	6444.6
231.1378	3549.4
231.17459	4994.5
233.15364	5181.7
235.16943	2073.0
237.16386	10018.7
239.14233	2595.7
239.17937	4955.3
241.15858	4826.2
241.194	2078.5
243.1375	3075.9
243.17366	3160.1
245.15491	3882.8
247.16957	3425.5
249.16344	2744.5
249.186	1983.5
251.1796	7957.2
253.19443	5300.4
255.13779	1597.7
255.17511	2685.1
257.15298	2905.2
259.20438	1860.3
261.18701	2109.0
265.15897	1705.3
265.19461	3906.6
267.17529	3158.1
267.20926	2365.0
269.1893	3364.3
271.16843	4504.5
273.18536	2739.7
277.19424	2336.1
279.21017	3213.8
281.19098	2554.7
281.22461	1877.2
283.16882	5556.8
283.20349	1879.2
285.18628	4433.9
287.20148	2354.4
291.17661	1759.7
291.2088	2614.3
293.18808	2200.2
293.22406	1862.3
295.20624	2711.5
297.18536	3178.2
297.21906	2685.2
299.2016	5812.5
301.19037	1946.2
307.20621	1848.9
309.22076	2283.9
311.20001	2958.7
319.20682	1949.5
323.20007	2406.8
323.23651	1808.8
325.21619	8198.6
327.2309	2397.3
333.21997	2893.5
337.21622	3527.8
337.2533	2551.7
339.23306	3671.3
349.25256	1987.5
351.23184	7410.8
353.2467	3088.9
365.24762	3742.9
371.27405	1819.6
375.26904	4111.0
389.285	8924.9
393.27795	5199.6
407.29431	22965.5
417.2749	8535.1
425.30515	3184.8
435.28049	19324.0
435.33545	5626.7
453.28891	43526.7
453.34369	14151.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004IK
PEPMASS=453.2997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 26.0307; sirius atomic difference: 6C, 2H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004IK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IK
SCANS=3769
ADDUCT=[M+H]+
EXACTMASS=452.2924
FORMULA=N/A
SPLASH=splash10-0pbi-2941100000-482274f0e461d5f911c8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05473	16591.6
57.0339	3061.4
57.07035	10720.3
59.0494	5639.0
67.05455	13563.7
69.03357	4676.5
69.07021	31070.7
71.0493	6281.0
71.08587	7389.5
78.94012	1314.7
79.05426	5741.9
81.07005	41975.5
83.04922	8104.8
83.08568	29199.1
84.0809	2571.9
85.06506	7785.6
85.07587	2997.5
85.10104	5684.9
86.09624	5496.9
91.05401	7451.0
93.0642	1653.7
93.06995	30342.5
95.04887	4433.9
95.07967	3198.6
95.08554	59752.2
97.02782	1546.3
97.06466	10903.3
97.10122	20381.1
99.04409	8583.4
99.08015	5967.1
100.07585	1710.5
100.11169	3291.0
101.05933	1733.7
102.88409	1433.6
105.06353	2602.6
105.06989	26250.0
107.04894	5837.2
107.08553	53988.9
109.06499	14915.8
109.10117	57968.0
111.08047	12348.5
111.11637	3369.8
113.05927	2971.4
113.09567	4738.6
115.07541	2804.5
117.06954	4389.4
119.0769	2000.3
119.0855	40927.5
121.06474	18762.9
121.10114	43788.0
123.04408	2056.3
123.08051	16593.6
123.11675	26476.0
125.05929	3298.7
125.09599	13313.2
127.07534	2469.8
127.11181	7610.9
129.06914	3972.0
131.08568	15293.8
133.06445	5351.3
133.1012	32409.8
135.04366	4755.7
135.08044	21845.6
135.11674	34510.5
137.05913	5672.1
137.09619	9862.2
137.13231	25245.0
139.07469	4289.7
139.11142	4601.0
141.06955	2760.7
141.12698	1787.6
142.11978	1861.0
143.08548	11093.7
143.10625	4333.7
145.06439	2762.8
145.09023	1917.7
145.10115	31482.5
147.08046	18339.6
147.11679	28852.1
149.0594	3637.6
149.09616	15293.7
149.13246	28936.2
151.07494	5596.6
151.11176	10275.0
151.14766	3257.6
153.09015	4615.9
153.12675	6908.8
155.08508	6353.3
155.10558	2270.7
155.14194	5128.7
157.06453	2854.9
157.09067	1697.0
157.10133	22538.6
158.1429	1411.0
159.08041	14332.9
159.11682	31485.1
161.05934	2566.1
161.09592	16907.2
161.13237	27474.0
163.07458	4483.0
163.11238	9863.8
163.1481	13255.4
165.0687	1695.9
165.09061	3950.5
165.12732	7450.8
165.16299	1546.3
167.08492	1805.0
167.10591	5146.9
169.08771	1754.4
169.10089	10723.0
170.10698	2456.5
171.08051	8053.9
171.11682	20288.2
173.09631	24246.0
173.13237	22803.9
175.07584	2832.0
175.11145	12197.3
175.14819	20379.4
177.09048	5141.8
177.12762	9899.7
177.16382	7101.2
179.1057	4184.0
179.14328	3840.0
181.08534	1610.6
181.10023	3704.5
181.12152	2071.9
181.15817	2079.6
182.10806	1796.1
183.08009	1971.5
183.1171	14696.4
184.14375	6816.7
185.09602	11209.6
185.1324	19246.3
187.0751	3082.2
187.11154	12444.1
187.14804	22015.2
189.09126	7178.3
189.12741	10454.5
189.16402	15623.7
191.10539	4334.4
191.14287	10742.7
191.17853	6508.9
193.10065	3772.9
193.12126	4625.6
193.15833	3235.5
195.11687	11190.4
195.13268	2060.0
197.09528	6961.5
197.13249	15316.5
199.07452	2059.4
199.11174	15888.7
199.12775	2539.5
199.14813	18275.5
201.09135	3213.1
201.12738	21313.3
201.16357	17413.5
203.06953	2192.5
203.10567	4626.0
203.14284	19151.0
203.179	7110.6
205.08539	2234.3
205.12111	5451.3
205.15884	7973.8
207.11621	4252.7
207.13683	3013.6
207.1743	2615.7
209.09602	3162.4
209.13231	8652.0
211.11197	9066.8
211.14798	10478.6
213.09052	2373.3
213.12819	12291.5
213.16344	11930.6
215.10718	11394.1
215.14268	12823.3
215.1788	4447.3
217.1225	19749.3
217.15741	9215.1
217.19438	3360.2
219.13777	6392.6
219.17389	4103.2
220.12289	1638.6
221.13176	6288.5
221.15146	2315.4
223.11102	5888.2
223.14735	6753.5
225.12695	12789.3
225.16289	6696.4
227.10591	4698.8
227.14345	13562.5
227.17834	6645.5
229.12161	5763.3
229.15849	7576.2
229.19405	4388.8
231.13818	7548.0
231.17334	4357.9
233.13298	3056.3
233.15323	3339.5
235.14757	5183.7
235.16908	1905.3
237.12799	9221.4
237.16336	7748.7
239.10661	2708.4
239.14229	9290.4
239.17822	4904.1
241.12094	4874.4
241.15897	7696.1
241.19496	3417.3
243.13768	9861.2
243.17326	4300.0
245.11574	2617.1
245.15337	8716.3
245.18927	3036.3
247.14835	3289.1
247.16988	3078.3
249.12631	3159.8
249.16457	2589.7
251.1053	2127.2
251.14171	6802.6
251.17838	3228.9
253.12172	4378.1
253.15752	10099.1
253.19304	2175.8
255.1373	5794.7
255.17265	5377.7
255.2092	1754.9
257.11642	3682.2
257.15283	6818.9
257.18954	3096.2
259.13193	2766.6
259.16925	3587.8
261.18576	2853.3
263.14105	5869.5
263.16794	1617.5
265.12228	2284.0
265.15765	9875.9
265.19461	3503.0
267.13934	3196.8
267.17358	7445.6
267.20972	2152.1
269.1152	2981.7
269.15292	4266.5
269.18869	4769.1
271.1319	4281.9
271.16827	5021.0
271.20618	1588.8
273.14767	6342.0
273.18402	3235.5
277.15805	4614.1
277.19281	2806.2
279.13647	5149.5
279.17227	3524.8
279.20935	2667.8
281.15213	10234.5
281.18866	6056.7
283.12848	1528.0
283.16843	9307.1
283.20453	3791.4
285.1492	1683.4
285.18448	6455.3
285.22003	1944.7
287.1275	2043.9
291.17194	4535.9
293.18835	5818.4
295.16779	5626.1
295.20285	3359.7
297.14587	4707.5
297.18286	6977.7
297.21738	2536.9
299.16302	6660.0
299.19931	4476.2
301.18405	1860.5
303.21155	1881.9
305.18903	4607.9
307.17136	1761.8
307.20444	3624.9
309.18323	8327.0
309.21829	3592.0
310.28378	2495.2
311.16479	2163.3
311.19962	6788.1
311.23325	1923.0
313.14136	3006.2
313.17993	2103.3
313.21564	4045.3
315.16077	1714.4
317.18759	2726.2
319.17004	1952.7
319.20483	3393.8
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323.16373	2971.6
323.19861	5047.9
325.17914	3155.5
325.21399	3600.5
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327.23016	2704.0
333.18378	3844.4
335.19885	3547.9
335.2373	2647.4
337.18057	2686.4
337.21594	3604.4
339.19443	1768.1
339.23148	2099.5
347.19818	2715.9
347.23648	2375.5
351.19385	4747.3
351.23172	3138.5
355.18854	2239.2
357.20773	2421.4
361.25125	2466.1
365.20941	3608.0
369.20621	3520.9
375.22855	1974.0
377.24591	2747.2
379.22491	3581.5
383.2193	1955.7
389.28265	5525.9
391.25833	3451.5
393.27701	6088.9
399.26477	3190.2
407.28943	9898.8
409.35428	43979.2
411.29062	2783.9
417.27737	13521.3
435.28647	50290.4
447.34323	3318.5
453.29733	87573.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004IL
PEPMASS=453.3351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 26.0661; sirius atomic difference: 1C, 6H, 4N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004IL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IL
SCANS=3770
ADDUCT=[M+H]+
EXACTMASS=452.3278
FORMULA=N/A
SPLASH=splash10-0q2j-2940100000-dc631a6fb4d37509aeee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.03238	1676.3
51.45427	1537.9
52.54539	1450.7
54.46147	1685.6
55.01835	1603.7
55.05236	1981.0
55.05478	17662.9
56.64031	1443.8
56.93019	1856.1
57.07038	10576.2
59.04951	4771.8
65.092	1617.5
66.91442	1516.2
66.91854	1707.8
67.05452	14652.6
69.03381	5497.8
69.06639	2063.8
69.07017	34517.9
69.70198	1591.6
71.04944	6056.6
71.08582	9375.8
79.05434	8459.3
81.07005	44401.2
82.07352	1830.3
83.04922	7941.4
83.08569	24318.4
83.55606	1941.2
85.06481	9307.2
85.10119	2829.2
86.09631	3240.1
91.05417	6552.0
93.06995	31870.9
95.04913	8261.9
95.08553	81839.6
97.06476	11555.3
97.10124	19789.8
99.04388	7227.9
99.08031	8026.8
100.11173	1956.0
101.05911	2551.2
105.06989	27832.7
107.04891	10157.6
107.08551	59461.0
109.0647	13984.5
109.10114	59545.9
109.25118	1991.9
111.08051	12192.3
111.78679	1832.9
113.05947	2023.2
113.09563	2338.2
114.09207	2012.2
117.06942	4971.6
119.04897	2880.3
119.08552	64910.4
121.06479	21588.1
121.10107	53050.6
123.04419	2224.6
123.0805	24866.0
123.11668	37385.7
125.05959	4311.1
125.09579	11927.6
127.07513	3145.2
127.11158	6600.4
129.06953	3299.8
131.08548	17319.1
133.06471	5290.3
133.10115	50702.4
135.04375	2912.3
135.08044	22513.0
135.11674	46317.2
137.05992	4165.2
137.0961	14684.7
137.13249	32673.2
139.07524	6768.6
139.11163	6030.0
143.08588	11864.9
145.06474	5438.9
145.10109	32894.9
146.10527	2459.6
146.69119	1930.7
147.08018	20080.3
147.11678	40412.4
149.09595	16087.3
149.13264	28892.0
151.07544	6188.7
151.1116	15369.1
151.1479	4094.5
153.09082	6580.8
153.12738	6701.8
155.08519	6074.7
155.10555	2336.2
155.14278	3901.9
157.06432	2561.4
157.1012	23670.1
159.08026	14939.4
159.11678	33658.5
161.05962	6524.0
161.09598	21152.7
161.10764	4013.6
161.13263	29722.6
163.0755	4809.5
163.11163	14128.6
163.14807	19023.4
165.09131	2957.4
165.12724	8246.4
167.10664	6121.0
169.08801	2706.1
169.10098	14549.4
171.07988	12326.6
171.11678	24356.5
173.09625	18640.5
173.13258	29259.1
175.07526	7947.1
175.11154	20399.6
175.14798	42448.9
177.09076	5879.4
177.12788	13880.7
177.16348	19038.2
179.10692	3335.5
179.14293	5719.5
181.10115	5906.7
181.12154	4255.9
181.56909	1888.3
183.08099	3301.7
183.11668	17980.7
184.0901	2290.0
185.09695	11971.3
185.13263	28973.7
187.07524	11171.8
187.11208	15986.1
187.14812	26496.3
189.09084	7519.6
189.12753	12523.0
189.16367	50805.3
191.10675	7443.4
191.14255	10289.2
191.17876	6832.7
193.10106	2971.6
193.12219	2747.2
193.15849	5698.4
195.11649	12156.8
197.09561	6987.5
197.13187	15017.2
199.11186	13427.1
199.14796	16865.4
201.09081	4180.7
201.12749	21445.7
201.16357	24932.1
203.10628	6179.5
203.14311	36649.9
203.17903	15888.0
205.08598	2065.1
205.1225	3636.9
205.15868	16012.5
207.1171	6923.0
207.13576	3660.5
207.17419	4102.7
209.09627	4786.5
209.13246	15004.3
211.11206	10915.3
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213.12764	13129.6
213.16393	16184.8
215.10608	5232.6
215.14253	14941.8
215.17894	11707.8
217.12227	12675.1
217.15822	7925.4
217.19495	4505.6
219.13812	8799.1
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221.15363	11372.5
223.11145	8203.8
223.14804	8510.5
225.1275	17955.4
225.16353	8476.8
227.10617	3983.2
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227.17882	5601.9
229.12222	7006.4
229.15826	7110.3
229.1951	5364.4
231.13828	7109.3
231.17406	12534.3
233.15303	6891.1
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235.14813	4408.9
235.16862	4356.0
237.12727	8237.8
237.16336	6239.8
239.10693	3289.8
239.14348	9410.3
239.1799	7398.5
241.12245	3274.1
241.15868	5167.3
241.1946	4313.4
243.1012	2529.3
243.13855	9600.3
243.17409	8215.2
245.15408	5409.9
245.18935	4440.2
247.14764	3584.6
247.16919	4627.9
249.14618	3121.0
249.16678	3401.7
251.10585	2834.8
251.14185	4472.2
251.1806	3287.6
253.12221	4668.4
253.15799	9626.3
253.19527	5587.4
255.13852	10012.6
255.17392	6353.6
255.21082	3415.3
257.15308	8257.4
257.18875	4887.7
259.13266	3689.7
259.16968	5287.3
261.18506	3847.9
263.14322	4650.5
263.17957	4009.5
265.1575	7077.4
265.19614	2403.3
267.13806	4734.0
267.17389	5543.9
267.20892	5053.2
269.11722	2050.7
269.15311	9736.3
269.18909	6263.5
271.13266	53651.2
271.16904	8451.3
271.20261	3754.6
273.18527	6507.3
275.20056	3033.8
277.1579	5020.2
277.19467	5282.0
279.13754	5300.0
279.17313	5051.6
279.20801	2699.1
281.1528	9287.8
281.18637	4825.4
281.22421	2502.3
283.16858	14223.1
283.19894	3564.0
285.18436	5659.2
285.22006	2220.8
287.20209	2483.1
291.17471	3366.9
293.18948	5211.0
295.17123	4468.0
295.20581	3502.5
297.15063	3591.5
297.18466	6805.4
297.21817	3157.8
299.16382	10850.7
299.19986	6247.1
301.18494	2603.2
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309.21921	3876.6
311.1994	5899.9
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317.19272	2471.7
319.16873	2925.5
319.20547	5612.2
321.18573	2408.8
323.20007	6429.3
327.19583	3072.1
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333.18417	3998.7
335.19977	4784.8
335.2355	3159.0
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347.23718	2544.9
351.19376	5064.8
353.21191	3856.5
361.25186	2633.6
363.26859	2961.0
364.66714	2075.4
365.20978	3550.8
369.20453	5156.7
374.5332	2219.2
375.26953	4724.5
379.22455	2739.8
379.26532	2400.3
381.09796	4604.0
389.28284	3707.4
389.32498	4173.1
391.25729	2944.6
391.30289	3054.3
393.28198	12104.8
395.25854	5135.3
399.26581	3047.4
407.29129	10135.4
407.33923	18232.8
411.29077	2695.6
417.27765	17303.3
425.30301	3341.7
435.28381	50307.5
435.3371	8133.0
453.15768	3971.5
453.29398	116254.3
453.34631	14093.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004IM
PEPMASS=455.316004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 28.047; sirius atomic difference: -5C, 4H, 6N; buddy atomic difference: 6C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004IM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IM
SCANS=3771
ADDUCT=[M+H]+
EXACTMASS=454.30870409
FORMULA=N/A
SPLASH=splash10-0bti-0873900000-d012517b12759902917d
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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449.16443	15.0
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460.36325	17.0
463.22522	13.0
498.23624	12.0
546.24469	18.0
619.21478	19.0
628.54913	35.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004IN
PEPMASS=456.29515
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 29.0261; sirius atomic difference: 1C, 3H, 1N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004IN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IN
SCANS=3772
ADDUCT=[M+H]+
EXACTMASS=455.287849763532
FORMULA=N/A
SPLASH=splash10-05a2-1594000000-754f8c7e544acb7e4125
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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355.22614	5158.9
367.22644	117271.4
385.23703	66917.1
390.06464	4020.7
468.39615	4173.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004IO
PEPMASS=457.328467
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 30.0595; sirius atomic difference: -3C, 2H, 8N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004IO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IO
SCANS=3773
ADDUCT=[M+H]+
EXACTMASS=456.3211666
FORMULA=N/A
SPLASH=splash10-0a4i-0453900000-c51495217a99f4b0bed9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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148.44972	100.0
148.72598	60.0
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END IONS

BEGIN IONS
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PEPMASS=457.362403
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 30.0934; sirius atomic difference: 7C, 10H, -4O; buddy atomic difference: 2C, 10H, 2N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004IP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IP
SCANS=3774
ADDUCT=[M+H]+
EXACTMASS=456.35510303
FORMULA=N/A
SPLASH=splash10-0a4i-0463900000-351a6d2c749c129828c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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1989.67517	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004IS
PEPMASS=459.274349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 32.0053); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004IS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IS
SCANS=3777
ADDUCT=[M+H]+
EXACTMASS=458.26704876080703
FORMULA=N/A
SPLASH=splash10-0535-0941100000-f2c8f637fefdb7038983
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.03951	4330.1
102.09164	7038.9
103.05446	5539.4
105.06998	83718.2
106.07341	2407.7
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107.08561	38580.1
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111.04429	7386.4
111.08052	29589.4
111.08391	2349.7
113.02363	7227.8
113.06004	4256.6
115.03956	2177.1
115.05454	3264.7
116.07076	2672.7
117.06995	27725.3
117.07394	1807.3
117.69089	1846.8
118.07314	2019.0
118.08637	2581.9
119.04938	5618.1
119.08565	66785.3
119.11816	2586.4
120.089	2913.2
121.02871	2449.1
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121.1013	17988.1
122.06853	1813.8
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125.05999	5453.8
125.09637	4735.7
128.06233	2116.2
129.05492	7218.8
129.07002	25781.5
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133.06519	7382.9
133.10129	41464.1
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135.11681	14541.9
137.06004	7367.4
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138.16243	1970.2
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144.08908	2102.7
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186.13643	3351.5
187.11208	11532.8
187.14827	7858.7
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207.06587	4302.1
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343.18906	3832.2
345.22281	4698.3
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349.17902	2004.0
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363.23248	4380.7
363.30978	1847.5
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381.2088	1744.5
381.24228	3048.5
387.23233	6409.9
397.23785	10647.1
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405.24271	21079.1
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406.43646	2271.3
415.24875	5700.3
423.2532	27381.4
424.25662	6595.3
441.2645	57193.4
442.26904	13426.4
459.27512	61910.9
460.27838	12950.5
475.31284	5707.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004IT
PEPMASS=459.346968
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=32.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 32.078; sirius atomic difference: 8H, 4N, -2O; buddy atomic difference: 6C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004IT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IT
SCANS=3778
ADDUCT=[M+H]+
EXACTMASS=458.339668
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004IU
PEPMASS=461.250979
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 33.982; sirius atomic difference: -2C, -2H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004IU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IU
SCANS=3779
ADDUCT=[M+H]+
EXACTMASS=460.24367936
FORMULA=N/A
SPLASH=splash10-001i-0796400000-953280d23960c549ded9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 34.0905; sirius atomic difference: 6C, 10H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004IV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IV
SCANS=3780
ADDUCT=[M+H]+
EXACTMASS=460.3522061
FORMULA=N/A
SPLASH=splash10-03di-0454900000-d68bf44f5d52861a147e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004IW
PEPMASS=463.283691
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 36.0147; sirius atomic difference: 7C, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004IW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IW
SCANS=3781
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-03di-1940200000-3c037ff3ed00d6c6182e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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283.16882	2747.3
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319.20435	3507.2
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323.20065	4234.1
331.20505	2320.5
333.22165	3118.4
335.19882	2806.1
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339.19608	2307.2
343.20386	3188.8
349.2171	4022.3
351.23199	4318.4
359.23959	4099.6
361.216	2899.3
377.24719	2660.8
391.26138	4365.1
401.24805	9548.5
403.26065	13758.5
417.27838	10855.6
419.25644	20102.8
421.27246	21118.7
427.26291	4564.1
435.2897	2344.9
445.27234	36471.0
447.3476	2922.3
463.28317	116733.6
463.34836	4525.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004IX
PEPMASS=464.280382
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 37.0114; sirius atomic difference: 6C, -1H, 1N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004IX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IX
SCANS=3782
ADDUCT=[M+H]+
EXACTMASS=463.273082268375
FORMULA=N/A
SPLASH=splash10-004i-0894100000-792582d7eeefb73ccd08
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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201.16374	3651.8
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270.19293	2185.8
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277.14206	1688.4
277.15753	2262.0
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343.20602	2897.7
346.21677	1870.0
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352.23517	3387.1
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355.22659	1805.0
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379.22693	18828.8
380.23035	4526.6
397.23816	9184.8
398.23962	2167.2
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418.27655	1812.1
428.25891	5820.3
429.26166	1978.6
436.28485	2568.3
446.26959	10709.1
447.2709	3518.7
464.28015	22128.9
465.24911	2019.9
465.28015	7643.8
481.89948	1785.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004IY
PEPMASS=466.295438
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 39.0264; sirius atomic difference: 6C, 1H, 1N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004IY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IY
SCANS=3783
ADDUCT=[M+H]+
EXACTMASS=465.288138066828
FORMULA=N/A
SPLASH=splash10-0ck9-0940100000-1370f226731b1340d929
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05423	8099.6
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105.07293	2016.9
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107.04918	75603.9
107.05205	1174.6
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108.08891	6204.7
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112.07573	15221.3
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117.06995	47418.1
118.07325	4001.8
119.04917	6835.7
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120.08885	6238.6
121.02844	7836.8
121.06488	31599.8
121.10122	43274.1
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122.10455	3314.4
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124.07577	4865.9
124.11193	1924.2
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128.06194	9297.5
129.05472	2421.4
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130.07324	2301.2
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131.08562	94604.6
132.08089	45802.1
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133.06487	86305.7
133.10124	76352.9
134.0681	5688.4
134.09642	2878.3
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135.04414	3856.2
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186.13594	5588.6
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420.29031	3941.5
421.27359	4010.6
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430.27405	31168.5
431.25827	6607.4
438.3002	8089.2
447.34583	4186.0
448.28488	50988.5
449.26627	17114.1
450.27219	3252.2
466.2955	344030.0
467.29886	63129.7
476.91	2061.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004IZ
PEPMASS=467.259973
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 39.991) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004IZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004IZ
SCANS=3784
ADDUCT=[M+H]+
EXACTMASS=466.25267267
FORMULA=N/A
SPLASH=splash10-014i-0596800000-9e327f51e2c28313396f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1940.10742	20.0
1960.29224	20.0
1961.92114	20.0
1977.57446	20.0
1992.90833	20.0
END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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468.20364	5557.4
468.28424	18564.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004J1
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SCANS=3786
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004J3
PEPMASS=469.33166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 42.0627; sirius atomic difference: 7C, 6H, -3O; buddy atomic difference: 7C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004J3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004J3
SCANS=3788
ADDUCT=[M+H]+
EXACTMASS=468.3243598
FORMULA=N/A
SPLASH=splash10-0v0r-0986700000-86631c2ea6ca19d3cb16
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1943.11218	14.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=25.0
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DATACOLLECTOR=helenamrusso
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472.32596	30018.8
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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ADDUCT=[M+H]+
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END IONS

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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004J7
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=33.0
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FILENAME=C23_library_final.mzXML
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NAME=Candidate bile acid C23_pentahydroxy (delta mass 44.0768; sirius atomic difference: 7C, 8H, -3O; buddy atomic difference: 7C, 8H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004J7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004J7
SCANS=3792
ADDUCT=[M+H]+
EXACTMASS=470.33851233
FORMULA=N/A
SPLASH=splash10-00xr-0464900000-82981512dd22b9b08884
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1942.97766	20.0
1977.06726	20.0
1978.19019	20.0
1990.51831	20.0
1998.48279	20.0
1999.75403	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004J8
PEPMASS=475.320502
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 48.0515); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004J8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004J8
SCANS=3793
ADDUCT=[M+H]+
EXACTMASS=474.313202217267
FORMULA=N/A
SPLASH=splash10-056r-0963500000-e6c0d3055e758a9f9c06
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.02481	1457.2
105.07005	6514.2
107.08553	3408.7
109.0647	2391.3
109.10117	5760.9
117.06987	1674.3
119.08548	4559.9
121.06431	1948.6
121.10104	4971.1
123.08051	2705.1
123.11682	1622.5
125.09624	1762.0
125.57646	1236.0
129.06982	1408.4
131.08559	4920.0
133.1012	5032.6
135.11673	5465.2
136.58846	1449.4
137.09612	1850.7
139.07547	1698.1
143.08556	4209.0
145.10114	4964.7
147.11674	2121.3
150.67494	1270.5
151.66928	1343.3
157.08607	1607.2
157.10152	4728.1
159.11697	5010.6
161.09628	2074.9
161.13272	4653.2
163.14828	1482.3
169.08617	1959.7
169.10133	2906.4
173.13229	2530.7
181.10069	2175.7
183.11667	3349.6
185.1328	2082.0
189.80754	1391.4
195.11679	4781.6
197.13254	3252.0
199.14799	2893.5
207.11688	2848.6
208.24345	1384.6
209.13252	4873.2
211.14815	3071.2
213.16286	2060.6
214.0956	1608.6
219.11662	2224.9
219.42535	1368.0
221.13213	2467.7
223.14842	3313.9
225.12686	1420.7
225.16431	2004.7
231.11687	1845.9
233.13252	2897.7
235.14809	2843.1
237.16348	2362.6
239.0582	1608.7
247.14847	3123.3
249.16402	3045.3
251.17964	2375.3
253.1951	3507.6
257.95715	1336.6
261.16394	3409.7
263.17966	2627.9
265.19473	1362.1
273.16354	1880.9
275.1796	3227.5
276.08081	1331.3
277.19537	4441.0
278.16821	1272.3
279.211	4448.9
280.08032	1672.5
289.19406	1998.9
291.17468	1592.5
301.19485	1999.6
303.21121	2763.2
315.21063	1920.8
317.22589	3343.1
318.22867	1379.6
319.20441	1609.0
319.24121	1760.5
327.69485	1569.1
329.22662	2838.4
331.24191	3354.3
332.45016	1406.8
333.25818	3197.1
335.20035	2071.4
343.24142	2159.9
357.25809	5634.9
359.2731	6085.6
360.27588	2341.6
373.21652	2445.7
373.28845	2088.6
383.27386	4158.1
401.28378	2684.0
431.33084	3130.2
457.31042	14213.4
458.31381	3995.9
475.32089	45413.4
476.32364	10666.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004J9
PEPMASS=477.285919
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 50.0169; sirius atomic difference: 4C, 2H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004J9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004J9
SCANS=3794
ADDUCT=[M+H]+
EXACTMASS=476.2786194035341
FORMULA=N/A
SPLASH=splash10-055n-0930000000-37f95364b0380f38823b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.0701	30291.0
107.04922	5626.3
107.08237	1885.6
107.08571	24675.6
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111.04408	3541.2
111.08065	11329.2
113.02338	5186.6
113.03463	5458.4
113.05978	5238.8
115.03891	2870.7
115.07545	3569.1
117.07014	8422.9
119.08578	24995.9
120.08903	1922.2
121.06504	19943.0
121.10151	7365.2
123.04449	7639.7
123.08064	12410.6
125.05981	3245.5
128.06221	2339.6
129.05463	2219.4
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131.04935	1432.2
131.08578	32418.7
133.06494	2656.1
133.10139	22724.2
134.10468	2239.8
135.08067	12423.3
135.11694	6609.4
137.06006	9057.7
137.09628	9175.8
139.03943	2420.4
139.07581	10462.7
141.05487	24288.8
141.07008	12159.8
141.09128	3340.4
143.08582	29979.5
145.0649	3815.1
145.10143	29109.0
146.10455	3622.3
147.04398	2670.8
147.08063	16495.6
147.11705	10695.4
149.05983	6705.1
149.09637	11795.9
151.07541	2135.1
151.11162	1976.6
153.09138	2218.2
155.07043	5372.2
155.08571	12869.0
155.10704	1689.6
157.04977	2048.7
157.08614	3305.5
157.10155	26133.4
158.10469	2393.4
159.06552	5875.6
159.08067	2534.3
159.1172	16918.9
161.09634	5918.3
161.13278	3166.1
163.07561	6814.4
163.11194	7765.6
165.0551	11244.7
165.09138	5433.7
167.07066	19983.4
167.0856	3608.1
167.10709	2013.4
169.086	4013.7
169.10153	24272.0
171.11711	14247.7
172.12021	2152.0
173.08086	2072.9
173.09636	5992.3
173.13284	8800.6
175.0757	3646.7
175.11189	5828.0
175.14816	2000.2
179.07001	2472.6
179.0856	1951.8
179.10693	1573.9
181.08632	8424.6
181.10162	7363.0
183.06519	4716.5
183.11711	36195.9
184.07643	2483.8
184.11987	2823.5
185.08093	3867.0
185.09651	1982.1
185.12498	2476.8
185.13286	44796.9
186.13599	3845.3
187.112	6348.4
187.14806	3689.6
189.12766	4253.6
189.16377	2381.6
191.07062	1499.6
191.10641	4248.3
193.08615	7236.9
193.10139	3819.0
195.11682	6928.4
197.09677	1526.1
197.13281	17503.3
198.13615	4108.8
199.09651	4811.6
199.11182	5598.1
199.14841	42581.0
200.15175	4717.1
201.12793	11671.3
201.1642	5664.4
203.1429	2019.3
207.117	4961.2
209.08131	2394.4
209.13284	8543.8
211.09682	14276.7
211.11218	1701.0
211.14882	6883.1
212.07077	6244.7
213.12723	5294.3
213.16411	5647.8
215.14374	7751.5
215.17973	3630.6
217.12268	3182.8
217.15891	7676.4
218.16208	1953.5
219.10207	1884.6
219.11722	2308.6
221.1328	6120.2
223.14873	8136.8
225.1277	4628.7
225.16418	35900.5
226.16733	5373.5
227.14279	2088.6
227.18007	2639.1
229.10713	2397.9
231.17487	2931.5
233.13268	2741.9
235.14807	6205.3
237.11214	2283.6
237.16367	3449.0
239.14325	5357.2
239.17987	10169.3
241.12244	2166.5
241.15871	10568.5
243.17491	37409.8
244.17885	4297.8
245.15381	1810.6
247.14818	2238.4
249.1642	6046.8
251.14351	3624.3
251.17949	7414.1
252.14857	1412.7
253.15881	2122.0
253.19589	1599.7
255.12068	1879.8
255.17447	1707.6
257.19019	5619.9
259.13354	1651.7
259.14868	2121.5
259.1701	3745.2
261.16367	2829.6
261.18518	7359.8
263.17926	2414.4
265.15784	1783.6
265.19574	3453.6
267.17548	9327.8
268.17786	3907.1
269.19	5549.8
270.19394	1580.7
275.17975	1832.5
277.14352	3959.8
277.15808	2805.3
277.19513	2805.9
281.13934	2609.2
281.19067	1701.7
283.20581	4851.7
285.14886	3549.2
285.16431	1867.8
285.18491	5327.6
291.20993	2092.3
293.18991	5716.9
295.20633	5203.4
301.1958	1893.5
303.15909	4247.2
303.19583	2562.0
309.16946	2333.1
311.20056	3229.0
319.2066	2399.6
321.17029	3309.0
321.22314	2134.1
329.17493	1668.9
340.84454	1706.5
361.21683	2185.2
379.22696	2352.9
397.2388	3935.2
405.24301	2556.4
415.24799	3121.3
423.25369	6279.3
433.25763	2964.8
434.2637	2164.1
434.43655	1526.7
435.20428	1553.3
441.26483	10904.4
459.27505	10068.8
477.28461	3757.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JA
PEPMASS=478.280302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 51.0113; sirius atomic difference: 4C, -3H, 5N, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JA
SCANS=3795
ADDUCT=[M+H]+
EXACTMASS=477.273002282292
FORMULA=N/A
SPLASH=splash10-006y-2792000000-a875a9f1254b29fd17ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05494	23765.4
56.05028	2820.4
61.02896	2082.7
66.88923	2120.3
67.05492	29244.3
69.03411	4782.2
69.07053	17793.7
69.6253	1958.4
70.06588	2977.6
71.04972	5627.5
74.06093	3529.9
74.0719	4715.1
76.0399	100281.9
79.05482	25862.2
81.07041	52754.1
83.04967	10961.1
83.08604	20384.5
84.08136	5663.3
85.0653	18062.4
86.09692	3532.2
87.35012	2507.1
91.05463	23862.8
93.0703	111454.8
95.04964	10056.4
95.08594	104972.4
97.06522	13049.2
99.04446	9285.0
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100.03973	4154.4
101.06017	3890.7
105.07018	52891.4
107.04943	5444.4
107.08578	57534.3
107.0927	4071.6
109.06496	24330.2
109.10146	39313.9
110.06009	3011.4
111.08083	15029.1
112.07593	16115.3
114.05533	2859.5
117.06998	11562.6
119.04951	5139.1
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120.08105	3081.7
121.06499	19162.4
121.10132	31445.5
123.08061	24142.1
123.11678	3403.9
125.05997	10347.2
125.09622	6122.9
126.02206	10044.4
128.03406	3529.2
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129.06976	11246.9
131.08556	35986.6
133.06506	7270.0
133.10123	37703.9
135.08032	23069.0
135.11682	11906.0
137.05969	9663.9
137.09601	20749.9
138.09116	4121.5
139.07564	5844.9
140.07051	5716.4
141.06981	5052.7
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143.08542	65125.8
145.06462	18451.3
145.1011	64668.3
147.08025	17088.6
147.11665	26465.2
149.0233	12068.7
149.05875	2291.1
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149.1328	3328.9
151.07542	3875.4
151.11234	4283.4
153.09064	5097.2
155.08551	34052.0
156.06558	7886.8
157.06516	4726.4
157.08838	5121.2
157.1011	54837.8
158.08128	28994.2
159.08034	29838.1
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161.09584	22194.9
161.13252	12847.9
163.11154	31893.8
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165.06917	5244.1
165.09111	18144.7
167.08592	8923.1
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169.0641	2864.3
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170.03526	2338.2
170.10928	2581.5
171.08031	26768.6
171.11662	32941.2
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173.13208	16891.0
175.07582	3610.4
175.11165	23186.2
175.14774	3480.0
177.091	4650.8
177.12735	9549.0
179.08595	9009.1
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180.09308	4337.4
181.10068	33150.9
181.11676	3126.1
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183.08023	5213.8
183.10138	6876.8
183.11635	53427.0
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187.07565	5037.4
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187.14862	9451.7
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191.09067	2863.6
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194.1095	8673.0
195.1167	118985.2
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201.16229	5566.8
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211.14786	35776.6
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221.13228	90255.5
222.13991	4703.5
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225.12788	35344.6
225.16325	27511.4
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239.10718	15788.3
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257.15466	6161.5
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337.21664	3145.1
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349.21579	96827.3
357.24185	14565.0
367.22559	51565.1
385.23981	5231.1
441.82574	2719.7
460.14798	3071.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JB
PEPMASS=479.263691
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 51.9947; sirius atomic difference: 3C, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JB
SCANS=3796
ADDUCT=[M+H]+
EXACTMASS=478.256390679806
FORMULA=N/A
SPLASH=splash10-0002-5892200000-f50071088a05a82d220f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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99.04404	67160.8
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100.04736	4506.8
101.05974	1877.9
103.44046	1356.7
105.06984	3065.2
107.08563	6686.4
109.06485	4915.1
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113.05975	1952.9
119.08556	6536.3
121.10143	6882.1
123.0806	5797.7
125.05979	3351.7
125.09622	1611.4
127.07549	4981.7
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133.10141	7742.9
135.08067	6395.6
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137.0965	4493.7
139.07561	1858.0
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143.08578	1738.2
145.10114	7356.8
147.08064	3545.2
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149.09621	6780.9
151.07545	4732.0
155.08577	2223.5
157.10118	5273.3
159.08057	3193.2
159.11662	10187.9
161.09596	4412.8
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163.11133	2570.4
165.0912	2702.8
167.07004	1664.9
169.10127	3761.8
171.11691	8423.7
173.09607	4854.7
173.13281	5249.6
174.09961	2290.0
174.14091	1574.2
175.11191	3359.2
175.14835	2312.2
177.09091	1986.6
177.12767	3464.8
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180.10217	3372.7
183.11685	8190.9
184.12056	1521.4
185.09682	1953.6
185.13292	6098.8
187.11182	6321.5
187.1483	12221.1
188.15208	1887.8
189.0914	2344.9
189.12784	6655.0
191.10683	5027.5
193.08698	1285.8
193.12283	2843.5
195.11737	3019.2
197.133	5525.5
199.11237	3675.7
199.14841	2125.9
201.12779	6009.7
203.10689	1483.5
205.12238	12004.6
207.11734	2422.2
207.13843	6637.5
207.14699	1560.8
208.14091	1581.4
209.13272	3536.6
211.11208	3969.0
211.1485	3438.0
213.12701	2791.8
213.16394	2184.2
215.10631	3500.4
215.14272	3289.2
217.1221	3057.8
219.10144	1536.9
221.13231	2204.4
223.14827	3415.5
225.12752	6263.1
227.10742	3207.4
227.1431	4196.0
229.15863	12051.8
230.16144	1358.6
231.10237	1578.6
231.13812	3929.1
233.15353	1689.0
235.14792	5149.4
237.12708	2601.6
237.16426	1860.3
239.14313	4189.9
239.17953	2181.9
241.12234	3242.2
241.15878	3084.2
243.13779	3845.6
245.15282	2553.5
247.13358	1785.6
247.16914	55534.3
248.17242	11030.2
249.14867	1591.2
249.16301	2012.3
251.1261	1233.7
251.1429	2508.4
253.1227	2076.9
253.1586	3293.6
255.13777	2887.3
255.17456	2315.8
257.15347	3739.0
259.13162	1272.9
259.16959	2263.2
263.1434	3094.5
265.15826	2512.1
265.17972	4596.1
267.13849	2785.4
267.17422	2134.3
269.15393	3915.6
271.13229	2004.9
271.16901	3077.8
277.15872	3797.8
277.19492	1685.0
281.15363	2639.5
281.18942	1401.8
283.16946	3453.1
285.14856	1504.8
285.18423	3489.5
287.1636	1512.7
291.17426	2189.0
293.15314	2149.0
295.16925	2777.2
295.20547	1360.9
296.17209	1589.4
299.20071	3284.2
301.19498	1401.1
305.15378	2645.8
307.16846	1930.6
309.18521	3459.0
311.16428	1952.8
311.19968	1717.2
317.21164	3374.5
319.16882	2358.4
319.20493	2766.5
323.16388	5394.2
324.16727	1918.7
325.17859	1735.5
327.1954	2436.9
329.17416	3019.6
329.21066	2451.0
337.17957	1636.4
337.21613	2487.0
341.17523	3588.3
345.20721	1637.8
347.18335	1784.9
347.22134	3571.9
348.22507	1536.9
361.21625	3304.0
365.21069	3693.8
379.22617	5993.1
383.1861	1637.6
383.22211	3509.4
389.21127	4115.3
397.23672	3579.9
401.23254	3298.6
407.22211	15618.7
408.22604	3672.2
415.24759	1682.0
425.23193	13651.0
426.23563	4959.6
434.25912	1563.9
443.24243	3882.5
444.24606	1607.8
461.2529	5874.0
479.26404	6180.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JC
PEPMASS=479.277679
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 52.0087; sirius atomic difference: 9C, -4H, 2N, -5O; buddy atomic difference: 7C, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JC
SCANS=3797
ADDUCT=[M+H]+
EXACTMASS=478.270379443359
FORMULA=N/A
SPLASH=splash10-06vi-1941200000-3464889a7eee6b8354ca
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.51018	2163.0
52.51059	5333.2
52.511	8366.1
52.51141	9288.9
52.51181	7483.0
52.51222	4175.1
53.0383	3036.9
53.03872	6838.5
53.03913	8930.1
53.03954	7702.3
53.03996	4251.7
53.96176	2527.5
53.96218	5160.9
53.96261	7087.2
53.96304	7142.0
53.96346	5298.8
53.96389	2678.0
55.01717	3083.7
55.01761	7227.2
55.01805	10767.3
55.01849	11133.0
55.01893	7946.5
55.01936	3503.7
55.05264	1315.2
55.05308	5676.2
55.05352	26868.2
55.05396	71369.5
55.0544	119240.9
55.05484	139836.3
55.05527	99712.1
55.05571	54387.1
55.05615	16931.4
55.05659	5735.1
55.05703	4203.5
55.05746	3742.2
55.05795	6204.1
55.05838	814.3
57.06907	3191.2
57.06953	12365.1
57.07	22207.7
57.07046	27564.5
57.07092	19694.9
57.07138	10364.2
57.07185	2482.2
67.05212	169.9
67.05271	4374.6
67.0533	18240.0
67.05389	37430.0
67.05448	57431.5
67.05507	55676.6
67.05566	35172.7
67.05625	15801.4
67.05684	3421.3
67.29621	4904.7
67.2968	7478.3
67.29739	7978.8
67.29799	6113.0
67.29858	3116.9
69.03203	1932.2
69.03265	5732.5
69.03326	11555.9
69.03387	15713.3
69.03449	15153.6
69.0351	10394.9
69.03572	4840.7
69.06763	290.9
69.06825	7565.9
69.06887	30025.8
69.06949	55796.0
69.07011	78554.6
69.07072	66812.6
69.07133	40288.5
69.07195	16089.4
69.07257	4461.7
69.07319	1065.5
71.04824	2888.6
71.04888	6535.0
71.04952	9414.3
71.05016	9622.6
71.05081	7057.1
71.05145	3464.3
77.03733	3906.4
77.03806	8274.3
77.03879	11669.9
77.03951	11567.4
77.04024	7909.4
77.04096	3397.3
79.05148	531.7
79.05224	5814.0
79.05299	22248.0
79.05375	42622.8
79.0545	61480.5
79.05526	53637.7
79.05602	32633.1
79.05677	13112.2
79.05753	3285.3
79.0582	3066.6
79.05895	6633.2
79.05971	10674.6
79.06046	7655.2
79.06122	4035.4
81.06704	1793.2
81.06783	9872.1
81.0686	34483.3
81.06939	62087.5
81.07018	84323.9
81.07096	68507.8
81.07174	40607.6
81.07253	14636.2
81.07331	4034.6
81.07409	1535.2
83.04778	4360.2
83.04859	8475.9
83.0494	11042.6
83.05022	10204.2
83.05103	6690.9
83.05184	2862.0
83.08284	2378.4
83.08365	5182.2
83.08447	16361.9
83.08528	28414.5
83.08609	35655.9
83.08691	26516.9
83.08772	14572.6
83.08853	3916.8
83.08934	2642.5
84.7055	3612.6
84.70633	6095.9
84.70717	7055.8
84.70801	6013.3
84.70884	3687.6
85.02615	1500.3
85.02699	4839.4
85.02783	12628.2
85.02868	19415.8
85.02952	18223.9
85.03036	10950.8
85.0312	4438.1
85.03204	1538.7
85.06236	2355.0
85.0632	8437.6
85.06405	17587.6
85.06489	26707.7
85.06573	25464.2
85.06657	15672.4
85.06741	6531.8
85.06826	2363.9
89.16486	4428.6
89.16576	6816.7
89.16666	7450.4
89.16756	5853.3
89.16847	3020.7
91.05106	3661.8
91.052	18805.3
91.05293	47583.4
91.05386	78940.6
91.0548	90303.2
91.05573	63390.1
91.05666	34120.2
91.05759	9945.6
91.05853	2539.6
93.06625	2796.6
93.06721	13519.5
93.06818	43588.3
93.06915	77114.6
93.07011	103868.8
93.07107	84218.8
93.07204	50025.6
93.073	17809.9
93.07396	4443.1
93.07493	1676.6
93.18007	3619.5
93.18103	5825.5
93.182	7293.4
93.18296	7294.9
93.18393	5688.3
93.1849	3200.0
95.04543	1675.1
95.04642	3881.0
95.04742	10642.5
95.04842	18813.5
95.04941	25074.6
95.05041	19620.1
95.0514	11041.0
95.0524	4091.7
95.05339	1553.0
95.08133	1983.1
95.08233	8359.8
95.08332	29096.3
95.08432	62535.2
95.08531	99053.9
95.08631	103615.1
95.0873	68267.9
95.0883	33946.6
95.08929	8677.1
95.09029	1402.8
97.06177	3052.1
97.06279	8782.2
97.06382	17100.5
97.06485	24734.2
97.06587	21308.5
97.0669	12694.4
97.06792	3767.7
97.06895	1056.0
97.09784	3619.3
97.09886	14277.6
97.09989	32124.5
97.10092	51654.5
97.10194	55534.2
97.10297	37164.8
97.104	18749.4
97.10503	4733.8
97.10606	999.1
101.4935	3190.2
101.4946	5930.2
101.4957	7326.7
101.4968	6441.8
101.49789	4071.7
105.06405	1239.6
105.0652	3890.0
105.06636	17572.6
105.06751	60757.0
105.06867	113125.7
105.06982	160264.4
105.07098	138380.7
105.07214	83811.0
105.0733	33551.5
105.07446	9085.2
105.07561	3020.5
107.04476	1820.2
107.04594	7680.5
107.04713	24593.1
107.04832	43259.1
107.04951	57208.9
107.0507	44816.9
107.0519	25698.6
107.05309	7540.7
107.05428	251.8
107.08014	786.5
107.08133	7237.7
107.08252	31527.7
107.0837	71469.6
107.08489	114777.8
107.08608	123178.1
107.08727	83057.9
107.08846	43067.5
107.08965	12924.8
107.09084	3566.8
109.06084	2251.0
109.06206	6768.7
109.06328	14964.1
109.0645	23463.6
109.06573	22865.2
109.06695	14459.1
109.06817	6427.1
109.0694	1909.7
109.09622	2085.8
109.09744	11816.3
109.09866	42080.2
109.09989	76366.7
109.10111	104031.5
109.10234	84312.6
109.10356	49708.9
109.10478	17598.3
109.10601	5139.7
109.10723	2627.0
111.07542	1318.0
111.07668	7006.6
111.07793	24776.2
111.07919	43873.5
111.08045	58050.0
111.08171	45630.6
111.08297	26538.6
111.08422	8440.4
111.08548	2162.9
115.05173	3309.0
115.05305	6562.4
115.05437	8476.4
115.0557	7819.3
115.05702	5146.5
117.06523	3225.3
117.0666	15463.4
117.06796	33187.0
117.06931	51982.4
117.07067	51312.1
117.07204	32324.6
117.07339	14851.1
117.07475	3307.7
119.07912	2996.8
119.08051	10981.8
119.08191	42085.5
119.08331	99479.9
119.0847	161839.9
119.0861	180245.8
119.08749	124200.1
119.08888	65502.7
119.09028	19172.6
119.09167	5278.0
119.09307	3056.6
121.05956	1757.0
121.061	4501.4
121.06242	10749.7
121.06386	18683.2
121.06528	21545.6
121.06672	15098.4
121.06815	5821.3
121.06958	1991.2
121.09531	2475.4
121.09673	9957.9
121.09817	34499.1
121.09959	63798.6
121.10103	89737.9
121.10246	76732.8
121.10389	46098.7
121.10532	17761.1
121.10675	4318.8
121.10818	1073.1
123.0385	2404.2
123.03996	5656.5
123.04143	15711.0
123.04289	26784.7
123.04436	32530.0
123.04583	23598.4
123.04729	12785.8
123.04876	2783.5
123.07514	1966.2
123.07661	4944.6
123.07807	11490.4
123.07954	18804.5
123.08101	19805.6
123.08247	13372.8
123.08394	4816.5
123.0854	1505.5
123.11327	3972.0
123.11473	9418.6
123.1162	14427.5
123.11767	15375.0
123.11913	11426.3
123.1206	5583.1
123.12207	1791.6
125.09189	3394.7
125.09339	8279.9
125.09489	12872.1
125.0964	13790.6
125.0979	10349.1
125.0994	5124.6
128.05785	3637.4
128.0594	8813.3
128.06096	16210.6
128.06252	20261.7
128.06407	14540.4
128.06563	6107.4
128.06718	2153.7
129.06392	1490.1
129.06549	10938.4
129.06708	26891.3
129.06865	44231.3
129.07022	48858.4
129.07179	33738.6
129.07336	18043.5
129.07494	5392.4
129.07652	1069.3
130.07449	5311.1
130.0761	9662.3
130.07768	11487.4
130.07928	9360.4
130.08087	4936.0
131.07887	2217.7
131.08047	15445.7
131.08209	53527.4
131.08369	96238.3
131.08531	131712.0
131.08693	108971.9
131.08853	65040.2
131.09015	24673.1
131.09175	6042.2
131.09337	632.6
133.06052	4167.9
133.06216	10009.5
133.06381	15467.8
133.06546	16729.0
133.06711	13030.7
133.06876	7231.7
133.0704	2940.0
133.09351	704.7
133.09515	6379.8
133.0968	26503.0
133.09845	62106.1
133.1001	100803.9
133.10175	111543.4
133.10339	76207.7
133.10504	39643.6
133.10669	10612.6
133.10834	1599.3
135.0737	596.5
135.07538	6190.1
135.07707	18813.1
135.07875	32472.6
135.08044	40532.0
135.08212	30438.7
135.0838	17368.6
135.08549	5515.4
135.08717	2416.6
135.11093	3030.2
135.11263	11597.8
135.1143	21315.0
135.116	30900.7
135.11768	28684.1
135.11937	17630.3
135.12105	7125.5
135.12274	749.3
137.09012	2631.4
137.09184	7273.7
137.09357	16092.8
137.09529	25384.0
137.09702	25692.7
137.09874	17017.1
137.10046	8559.1
137.10219	2158.6
139.07262	4824.5
139.07437	7936.6
139.07613	8549.3
139.0779	6255.3
139.07965	2820.1
141.06422	1856.7
141.06602	5496.4
141.06783	13613.6
141.06963	20373.3
141.07143	18435.9
141.07323	8616.9
141.07503	3951.7
141.07683	1182.3
142.06985	882.4
142.07169	5803.1
142.0735	23852.7
142.07532	48353.6
142.07713	73468.2
142.07895	69201.9
142.08076	42738.9
142.0826	18516.9
142.08441	3881.0
142.08623	574.2
143.07661	281.4
143.07846	5141.6
143.08029	26972.0
143.08214	68167.2
143.08397	112559.3
143.08582	127552.7
143.08765	88909.6
143.08948	47568.5
143.09132	15225.7
143.09315	5268.1
143.095	2872.5
144.08737	2960.4
144.08923	7606.0
144.09108	12823.9
144.09294	15126.2
144.0948	12782.2
144.09665	7446.6
144.09851	2595.5
145.04311	3159.6
145.04498	13385.0
145.04684	28861.1
145.04872	45539.8
145.0506	46050.6
145.05247	29466.5
145.05435	13997.9
145.05623	3343.3
145.05789	1336.9
145.05977	7166.8
145.06165	8168.1
145.06352	7982.2
145.0654	6990.2
145.06728	5179.2
145.09332	3772.8
145.0952	19760.4
145.09708	68768.7
145.09895	123791.5
145.10083	169105.2
145.10271	138693.6
145.10458	82635.8
145.10646	31139.3
145.10834	9227.2
145.11021	3377.0
147.07265	1756.7
147.07455	4017.8
147.07648	12637.2
147.07838	22041.9
147.08031	29013.1
147.08221	22615.3
147.08414	12825.4
147.08604	3840.4
147.1087	1972.1
147.11061	10959.8
147.11253	38771.0
147.11446	69387.3
147.11636	93528.2
147.11829	74700.2
147.12019	43773.3
147.12212	15595.4
147.12402	4564.0
147.12595	1404.7
149.05347	2481.5
149.05542	6857.2
149.05737	12063.5
149.05933	14777.3
149.06128	12989.4
149.06323	8060.7
149.06519	3335.1
149.09059	3120.9
149.09254	8970.5
149.09451	16281.7
149.09647	20878.9
149.09842	15475.8
149.10037	6042.0
149.10233	1887.1
149.12775	4277.0
149.1297	9890.8
149.13165	15151.3
149.13361	16569.7
149.13556	13201.4
149.13751	7447.9
149.13948	2745.3
151.10645	2374.4
151.10844	6411.9
151.11043	10356.4
151.11243	11357.4
151.11443	8540.7
151.11641	4009.2
153.06377	2146.7
153.06581	5905.5
153.06784	13127.1
153.06987	17691.8
153.0719	10681.7
153.07394	5868.3
153.07597	2132.1
153.084	3215.7
153.08604	16606.2
153.08807	35351.9
153.0901	55067.7
153.09213	52767.2
153.09418	32531.9
153.09621	13976.6
153.09824	3325.3
154.07315	5022.7
154.07521	9905.0
154.07727	13097.2
154.07932	12258.3
154.08138	7995.9
154.08342	3301.1
155.07579	1764.5
155.07785	7034.3
155.07993	28554.3
155.082	66850.9
155.08408	107809.8
155.08615	117950.2
155.08823	80495.7
155.0903	41999.3
155.09238	12408.9
155.09445	3158.3
156.08429	722.3
156.08638	6888.0
156.08847	27238.2
156.09058	52783.1
156.09267	76979.1
156.09476	68995.9
156.09685	42566.0
156.09895	18224.9
156.10104	5216.8
156.10313	2069.8
157.08374	79.1
157.08586	16109.5
157.08798	9266.5
157.09009	8543.0
157.09204	7551.2
157.09415	31296.4
157.09627	113750.5
157.09837	217370.9
157.10049	316124.5
157.1026	283726.1
157.10472	175142.5
157.10683	75305.1
157.10895	22271.8
157.11107	8378.1
157.11317	5705.1
157.1153	1056.6
158.10333	3843.6
158.10547	7736.6
158.1076	10573.2
158.10974	10173.4
158.11188	6706.3
158.11401	2664.3
159.07256	2844.8
159.07471	7506.9
159.07686	17121.8
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248.14703	7140.5
248.15123	14271.1
248.15543	11972.4
248.15962	9914.6
248.16382	5972.4
248.16801	2410.7
249.11517	4115.9
249.1194	8715.0
249.12361	12711.9
249.12784	14139.8
249.13206	13108.5
249.13628	5161.5
249.15317	11501.1
249.15739	26159.5
249.16162	42111.2
249.16585	38274.2
249.17006	23644.6
249.17429	11586.2
249.17851	10727.2
249.18274	16418.0
249.18695	19496.1
249.19118	12928.8
249.1954	4780.0
249.19963	1905.3
250.12721	4231.7
250.13147	8195.6
250.13571	10055.0
250.13995	8450.7
250.14421	4840.7
250.16119	5202.0
250.16545	7140.1
250.16969	7766.4
250.17393	6521.2
250.17819	3810.9
251.12834	3661.3
251.13261	10508.1
251.13689	19573.8
251.14116	27702.5
251.14543	23998.1
251.1497	14435.7
251.15398	6350.5
251.15825	2879.3
251.16681	3486.4
251.17108	6734.5
251.17535	10635.5
251.17963	16878.9
251.1839	11806.0
251.18817	6000.9
251.19244	2315.2
253.14439	3011.4
253.14871	10195.4
253.15305	17776.9
253.15736	23760.3
253.1617	20633.4
253.16602	12655.0
253.17033	5719.5
253.17467	1131.9
253.18332	2932.4
253.18764	10743.2
253.19197	19029.3
253.19629	23402.0
253.20062	16873.2
253.20494	9202.8
253.20927	2662.0
255.12793	3341.2
255.13231	8222.2
255.13667	12385.5
255.14105	12943.5
255.14543	9711.7
255.14981	5223.3
255.16293	4263.7
255.16731	6590.1
255.17169	8289.0
255.17606	9146.0
255.18044	9089.6
255.18481	7783.3
255.18919	5584.2
255.19795	2919.5
255.20233	13056.7
255.2067	23375.2
255.21107	31217.7
255.21545	24255.2
255.21983	13817.3
255.22421	4714.3
255.22859	1536.2
261.12073	6353.5
261.12524	9896.6
261.12979	11446.2
261.13431	10339.0
261.13882	7288.6
261.14337	4503.2
261.15244	5658.1
261.15695	13387.7
261.1615	21916.1
261.16602	20092.8
261.17056	11883.7
261.17508	2512.6
262.16129	3778.7
262.16583	7084.6
262.17041	8610.0
262.17496	7242.0
262.17953	4033.4
263.13016	3078.2
263.13477	8264.3
263.13934	14109.1
263.14392	17704.7
263.1485	17200.3
263.15308	7700.4
263.15765	1134.0
263.16226	2356.8
263.16684	12435.4
263.17142	30408.2
263.17599	50354.3
263.18057	56744.0
263.18518	39341.2
263.18976	20917.5
263.19434	5935.1
263.19891	1228.4
265.13974	833.1
265.14438	6077.2
265.14899	21806.7
265.15363	39521.6
265.15826	53891.6
265.1629	43378.7
265.16754	25232.5
265.17218	8484.3
265.17682	1426.1
267.15833	765.2
267.16302	8694.6
267.16769	18732.1
267.17239	29009.0
267.17709	26098.0
267.18176	15534.0
267.18646	5982.5
267.19116	2411.7
269.14319	6346.9
269.14792	11035.0
269.15265	13596.4
269.15741	12356.9
269.16214	8230.0
269.16687	4003.4
269.17636	3877.8
269.18109	7356.4
269.18585	10213.2
269.19058	10443.5
269.19534	7834.0
269.20007	3988.7
273.15073	5189.9
273.15555	8669.4
273.1604	10633.1
273.16525	9498.2
273.1701	5691.4
275.13422	4043.3
275.13913	6709.8
275.14401	8127.9
275.14893	7309.6
275.15384	4860.2
275.16364	2847.9
275.16852	10747.1
275.17343	19103.2
275.17834	25724.2
275.18323	20211.4
275.18814	11483.3
275.19302	3236.0
277.14435	3409.3
277.14929	7379.5
277.15424	14834.4
277.15921	18806.5
277.16415	13879.6
277.16913	8090.6
277.17407	3152.7
277.17902	3083.5
277.18399	7799.6
277.18893	13804.5
277.19388	19952.2
277.19885	17596.3
277.2038	8320.2
277.20874	3914.8
279.16159	2573.7
279.1666	5984.1
279.1716	9968.6
279.17661	14554.1
279.18161	10363.3
279.18661	4522.8
279.19162	1990.5
279.19662	7337.9
279.20166	21770.0
279.20667	36575.2
279.21167	44549.0
279.21667	31934.9
279.22168	17177.7
279.22668	4698.7
279.23169	812.2
281.14017	3507.6
281.14523	8657.8
281.1503	13169.5
281.15536	13699.8
281.16043	9825.4
281.16547	4809.9
281.1756	4907.9
281.18066	9604.4
281.18573	13685.6
281.1908	14812.1
281.19586	12342.5
281.20093	4961.7
281.21103	1965.2
281.21609	9793.5
281.22116	17915.4
281.22623	23721.9
281.23129	17756.6
281.23636	9517.0
281.24142	2779.0
283.16034	3149.0
283.16547	7444.5
283.17056	10027.6
283.17569	8876.2
283.18082	5149.7
287.16202	2929.3
287.16724	7158.0
287.17249	13423.8
287.1777	17343.6
287.18292	15915.9
287.18814	10317.2
287.19336	4434.9
289.18417	4075.1
289.18945	7687.8
289.19473	9784.5
289.20004	8906.1
289.20532	5766.4
291.16376	5320.5
291.1691	10065.2
291.17444	12595.8
291.17978	11011.1
291.18512	6637.3
291.19043	3462.7
291.19577	3388.5
291.20111	8438.6
291.20645	14634.0
291.21179	18239.7
291.21713	12586.0
291.22244	5801.3
291.22778	2268.4
293.14218	2362.0
293.14758	6650.4
293.15295	11139.7
293.15836	12400.5
293.16373	8337.3
293.16913	6954.2
293.1748	11596.9
293.18021	30501.1
293.18558	50701.7
293.19098	60525.1
293.19638	43271.3
293.20175	23255.5
293.20715	5976.9
293.21252	1224.7
295.16257	5859.8
295.16803	9173.4
295.17346	9430.4
295.17892	6659.9
295.18436	779.5
295.18982	4078.8
295.19525	14756.0
295.20068	25321.7
295.20615	31742.5
295.21158	23639.6
295.21704	13263.8
295.22247	3892.7
297.20398	2736.0
297.20947	11863.9
297.21497	21145.5
297.22049	27327.0
297.22598	20567.6
297.23148	11450.5
297.23697	3532.3
301.18237	5702.8
301.18799	10097.7
301.1936	12551.0
301.19922	11247.7
301.2048	7035.7
301.21042	2679.2
303.16193	4703.0
303.16757	10336.9
303.17325	13929.2
303.17892	12472.4
303.18457	7239.1
303.19025	2596.3
305.14386	5030.7
305.1496	13556.1
305.1553	10828.0
305.16104	7457.8
305.16602	5024.0
305.17172	17859.7
305.17746	61270.3
305.1832	108020.5
305.1889	142258.6
305.19464	111611.0
305.20035	65493.3
305.20609	22670.0
305.21182	9428.7
305.21753	8772.4
305.224	10350.4
305.22974	9593.7
305.23544	4517.8
305.24118	1457.4
307.18579	2211.7
307.19156	6594.5
307.19736	15471.7
307.20312	24559.4
307.20889	24052.5
307.21469	14882.6
307.22046	6349.3
307.22626	2036.4
309.20157	2199.5
309.2074	5029.9
309.21323	11989.8
309.21906	19279.7
309.22491	17956.6
309.23074	10362.9
309.23657	3431.0
311.18417	3573.3
311.19006	8351.3
311.19598	19062.5
311.20187	21631.9
311.20776	14890.7
311.21365	7200.2
311.21954	2340.7
313.19785	2877.3
313.2038	12218.0
313.20975	20814.1
313.2157	27302.2
313.22165	21664.4
313.2276	12276.5
313.23355	3054.8
319.19208	3113.4
319.19821	7736.4
319.20435	10567.2
319.21045	9504.2
319.21658	5702.4
321.20993	3559.0
321.21609	7545.5
321.22229	9386.1
321.22845	7464.4
321.23465	3622.3
323.17206	3858.5
323.17831	6452.6
323.18454	21188.5
323.1908	44151.0
323.19702	68029.3
323.20325	67338.2
323.2095	42460.3
323.21573	19275.3
323.22198	4459.3
323.22821	650.9
325.19635	3111.7
325.20264	8260.0
325.20892	14535.3
325.21524	17687.2
325.22153	15402.5
325.22781	9509.2
325.23413	4025.9
327.20154	4427.3
327.20792	6634.5
327.21426	7353.3
327.22061	6441.9
327.22696	4492.8
329.18076	1013.7
329.18716	4970.1
329.19357	16790.6
329.19998	40022.9
329.20642	65387.5
329.21283	75994.5
329.21924	54620.9
329.22565	30306.7
329.23206	9290.7
329.23846	1530.8
333.20563	3125.4
333.21216	8420.0
333.21869	12572.8
333.22522	12449.9
333.23175	8334.9
333.23828	3629.7
335.18005	4945.3
335.18665	10798.7
335.19321	15449.0
335.1998	15693.5
335.20639	11396.6
335.21298	5776.3
345.20328	2343.6
345.21014	7090.0
345.21704	12084.2
345.22394	13463.2
345.2308	10160.2
345.2377	4819.6
347.18124	5651.4
347.18817	12041.8
347.19513	17075.5
347.20209	16479.5
347.20901	10433.5
347.21597	3800.3
351.21024	3680.0
351.21732	14046.9
351.22437	26304.3
351.23145	36928.8
351.23853	30830.4
351.24557	18098.1
351.25266	6212.6
351.2597	620.8
352.22247	2257.3
352.22958	6405.9
352.23666	10050.4
352.24377	10407.7
352.25085	7141.9
352.25797	2880.5
359.22394	6218.7
359.23123	13011.6
359.23856	16371.8
359.24585	13718.6
359.25317	7712.1
359.26047	2923.8
365.18918	3063.4
365.19666	7474.3
365.20416	16023.3
365.21164	18784.4
365.21915	9819.4
365.22662	4949.0
365.23413	1486.4
377.23578	3735.8
377.24365	9437.7
377.25153	12317.2
377.25937	10148.1
377.26724	5291.4
405.2215	5317.6
405.23026	10576.8
405.23901	13908.2
405.24777	12878.2
405.25653	8352.8
405.26529	3649.7
415.25745	1188.9
415.26654	7703.8
415.27563	29291.4
415.2847	62336.7
415.29379	97961.5
415.30289	101415.2
415.31198	66926.4
415.32104	33443.6
415.33014	9110.8
415.33923	1909.3
417.28159	1111.3
417.29074	4282.9
417.2999	9257.4
417.30905	20830.3
417.31821	20824.6
417.32736	13069.5
417.33652	5660.7
417.34567	2124.3
419.27472	3013.8
419.28394	6735.4
419.29315	8698.4
419.30237	7430.1
419.31158	4090.9
433.27029	1251.2
433.27997	5182.3
433.28964	14031.2
433.29932	26238.9
433.30902	37726.8
433.3187	33767.7
433.3284	20292.9
433.33807	7691.0
433.34775	1222.1
437.27435	3826.9
437.28415	8993.6
437.29398	14378.8
437.3038	16450.3
437.31363	13520.6
437.32343	7726.1
437.33325	2885.3
443.25317	1791.7
443.26318	14750.4
443.27319	45896.6
443.28323	78779.5
443.29324	99950.8
443.30325	76703.9
443.31329	45119.0
443.3233	16126.2
443.33334	4890.6
443.34335	706.4
447.30054	4236.0
447.3107	6852.5
447.32086	9346.5
447.33099	9716.7
447.34116	7224.9
447.35132	3485.7
449.26645	1380.4
449.27667	8209.7
449.2869	20252.0
449.29712	33602.7
449.30734	36310.9
449.31757	23900.6
449.32779	11650.5
449.33801	2690.5
451.28836	3630.1
451.29865	11892.5
451.30893	21255.7
451.31924	28504.1
451.32953	22816.9
451.33981	13226.0
451.35013	4102.9
461.25003	3615.2
461.26068	11282.5
461.2713	40925.9
461.28195	129279.7
461.2926	232992.5
461.30322	322287.5
461.31387	271222.1
461.32449	163211.2
461.33514	63057.0
461.34579	16737.8
461.35641	5098.2
461.36707	3436.1
479.25671	43934.5
479.26797	102628.1
479.27927	169906.2
479.29053	255292.8
479.30179	312261.1
479.31305	345571.6
479.32431	255866.7
479.3356	147843.5
479.34686	44149.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JD
PEPMASS=479.300117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 52.0311) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JD
SCANS=3798
ADDUCT=[M+H]+
EXACTMASS=478.292817151019
FORMULA=N/A
SPLASH=splash10-0a59-2930000000-64c7f38b45efffbb2a63
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.02365	3660.5
52.92908	3194.9
53.00295	5559.0
53.03931	5945.1
53.89056	2874.0
55.01862	22123.1
55.05502	250561.3
57.03416	12293.9
57.0706	19013.6
59.0499	35173.1
62.76672	3542.5
65.03921	7659.5
65.92455	3775.5
67.05493	151137.7
68.02476	3212.9
69.03412	31077.1
69.07059	49090.2
71.04977	24950.3
71.08617	4978.9
71.75635	3066.3
73.02904	5407.5
75.15828	3352.7
77.03883	3527.1
79.05482	99352.1
81.07044	297037.0
83.04971	101274.0
83.08619	28936.6
85.0653	60715.2
85.10222	3456.2
86.39243	3221.7
87.04432	3577.9
91.0547	111504.0
93.07031	176346.9
95.04955	29088.5
95.08595	253416.5
97.02883	3451.2
97.06521	74312.4
97.10152	16031.5
98.54684	3180.0
99.04441	23128.8
99.08078	12736.7
101.06006	435793.0
102.91676	3879.7
103.05448	3880.7
105.07019	390192.3
107.04935	27407.9
107.08583	180394.0
109.06499	43239.6
109.10149	82769.1
111.0807	77197.7
113.06014	11484.8
115.0542	7436.1
115.07556	102075.1
117.07005	84638.2
119.04925	5337.3
119.08568	155563.8
121.06496	58850.9
121.10133	107917.0
123.04462	17352.3
123.08068	68156.2
123.1169	21641.5
125.05968	27169.9
125.09637	23279.3
126.02188	10396.7
127.07529	30870.6
128.06161	6636.4
129.05487	40145.6
129.06972	69363.8
131.08553	243750.5
133.0648	11072.8
133.10121	281557.8
135.08054	65969.0
135.11674	91276.7
137.0598	13132.1
137.09634	33645.7
139.07524	28927.5
139.11201	5105.8
141.06956	25651.6
141.09091	6273.8
142.07793	26927.5
143.07042	81518.6
143.08565	164121.7
144.0936	7926.1
145.06477	29381.6
145.10115	300134.7
147.06413	4701.7
147.06952	4397.3
147.08052	37782.1
147.11679	220791.8
149.0961	57901.2
149.13245	77854.1
151.07512	18371.8
151.11186	21658.6
153.09119	10350.9
155.08534	155327.3
156.09297	9857.1
157.10112	434713.9
158.1062	4802.9
159.08083	44044.5
159.11679	399051.9
161.0959	71916.1
161.1324	94770.2
163.11165	49099.5
163.14827	4915.7
165.09067	12167.1
165.1274	14686.2
167.08539	25255.9
168.09358	10203.2
169.10097	116895.7
170.10876	6188.5
171.06519	15565.9
171.08069	28253.7
171.11668	168576.6
173.09598	51551.1
173.13235	106664.0
175.11162	96669.2
175.14709	23460.5
177.09146	20378.0
177.12721	39755.2
177.16356	4367.0
179.0704	9302.8
179.08585	16093.0
179.10677	13951.7
181.08678	3043.2
181.101	74735.8
182.10927	10931.1
183.1169	145727.5
185.09615	26319.4
185.13228	116953.7
186.14114	4984.4
187.11145	35658.2
187.14801	65401.0
189.09053	11337.2
189.12701	40049.0
189.1628	5747.5
191.10674	38444.9
191.1431	11150.2
192.09302	6244.6
193.08566	6467.8
193.10146	29945.1
193.1194	5993.0
194.10832	6439.0
195.08388	3740.6
195.10083	17857.8
195.11668	103149.3
196.1239	4830.3
197.08093	6859.3
197.0959	25287.8
197.13232	159294.4
199.11165	43097.3
199.14792	99187.0
201.1274	90220.4
201.16347	17191.4
203.10628	13810.3
203.14314	29381.2
205.10172	13272.5
205.12209	10421.4
205.15567	3542.3
206.10886	3839.5
207.10091	21021.6
207.11713	62290.2
208.12537	14386.2
209.09758	7945.7
209.11661	30103.9
209.13277	97628.0
210.13971	5383.4
211.11256	23738.4
211.14807	84527.4
211.28371	4149.6
212.15251	3502.5
212.21028	3423.2
213.12697	42846.7
213.16267	35557.4
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278.20227	7280.3
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281.18964	27363.4
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287.18173	21135.0
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290.20203	4001.4
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291.20792	6135.4
293.15695	4953.3
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295.20581	10686.3
297.2218	14365.2
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303.21017	6568.1
305.19	43498.4
305.22354	5792.4
306.19809	6769.9
307.20468	7873.6
309.18457	5174.8
313.1929	4219.8
315.17694	4840.3
315.20901	18944.3
316.21677	4351.5
319.20511	14647.8
321.18497	5371.8
321.22229	4722.9
323.20105	25090.6
333.18448	8339.5
333.22119	23226.2
333.2597	6088.2
335.20193	6750.9
337.21713	8099.1
343.24258	8971.9
347.19943	8433.6
347.23779	4975.7
349.21643	8822.1
351.23151	15940.0
351.26932	6386.7
361.21057	6177.4
361.25201	38614.2
371.237	14240.9
379.26288	46144.6
389.24689	48287.7
407.25763	46183.9
425.26947	5410.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JE
PEPMASS=479.315309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 52.0463; sirius atomic difference: 8C, 4H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JE
SCANS=3799
ADDUCT=[M+H]+
EXACTMASS=478.308009090977
FORMULA=N/A
SPLASH=splash10-05rs-0941200000-980b90c39416fbb34bcb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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106.0732	2881.0
107.04893	2936.4
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111.28197	1440.5
113.05969	5362.9
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187.14809	4067.1
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199.11121	1806.0
199.14815	10854.1
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200.15083	1660.4
201.12708	2464.3
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204.14671	1916.7
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207.11688	5814.0
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211.11169	3231.4
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252.14801	1995.0
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255.17439	2645.7
255.2112	2337.3
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263.17908	10180.2
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333.2569	2975.6
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337.25253	1723.1
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345.25711	8969.2
346.26035	2649.9
347.23727	2171.1
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350.22028	1889.8
352.23529	2279.1
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361.25275	6765.9
362.75955	1714.7
363.26871	2586.9
369.258	4820.6
371.22247	2987.4
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373.21585	5128.3
377.28333	3667.4
385.23654	2391.1
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415.29892	2288.9
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423.25311	2394.7
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435.32553	3371.8
443.29459	12197.4
444.29715	3572.4
461.30508	32979.7
462.30823	6828.0
479.31564	82479.9
480.31903	25518.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JF
PEPMASS=481.294961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 54.026; sirius atomic difference: 7C, 2H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JF
SCANS=3800
ADDUCT=[M+H]+
EXACTMASS=480.287661072635
FORMULA=N/A
SPLASH=splash10-06dj-1920000000-82ad3816fa28620b0b84
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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56.87728	1171.7
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57.03384	2362.2
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57.07083	817.7
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77.03776	3861.2
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77.0384	3682.8
77.03872	2170.3
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99.04271	1974.5
99.04317	3149.4
99.04365	3546.6
99.04411	2860.9
99.04458	1539.8
99.07871	870.7
99.07919	2368.2
99.07965	5058.8
99.08012	7522.7
99.08059	6584.8
99.08105	3908.6
99.08152	1338.2
99.08199	450.3
102.80057	1196.8
102.80106	2087.6
102.80155	2418.6
102.80205	1937.9
102.80254	991.6
104.10449	556.0
104.105	3246.2
104.1055	12383.1
104.106	25221.2
104.10651	38829.5
104.10701	38196.6
104.10751	24359.6
104.10802	11539.9
104.10852	2977.0
104.10902	371.9
105.06627	1188.9
105.06677	2551.9
105.06728	3396.9
105.06779	11538.0
105.06831	42154.2
105.06882	98779.2
105.06933	160208.8
105.06984	179898.1
105.07035	125282.1
105.07086	67077.1
105.07137	20177.4
105.07188	5514.4
105.0724	3053.7
105.07291	2483.3
105.07342	674.3
106.07142	1237.5
106.07194	3849.2
106.07246	7238.9
106.07298	9902.1
106.07349	7778.6
106.07401	4410.5
106.07453	1182.1
107.04746	1407.6
107.04799	3445.8
107.04852	5523.7
107.04903	6269.7
107.04956	5104.2
107.05009	2905.2
107.05061	1175.9
107.08215	2696.8
107.08267	4222.1
107.0832	11436.1
107.08372	40214.3
107.08425	122912.3
107.08477	213936.1
107.0853	284245.7
107.08582	227544.8
107.08635	134491.9
107.08688	47557.1
107.0874	12277.5
107.08793	3327.7
107.08846	2434.5
108.08657	585.7
108.0871	3655.0
108.08764	10428.1
108.08817	17715.6
108.08871	21946.9
108.08924	16419.4
108.08977	9359.4
108.0903	2921.7
108.09084	513.1
109.02695	922.3
109.02749	2296.0
109.02803	3575.1
109.02857	3830.7
109.02911	2831.7
109.02965	1304.4
109.06263	854.4
109.06317	3869.8
109.06371	10153.3
109.06425	16987.2
109.0648	19991.6
109.06534	14254.4
109.06587	7717.6
109.06641	2044.6
109.06696	189.2
109.09826	1141.4
109.0988	3970.6
109.09934	15129.0
109.09988	46635.2
109.10043	81262.8
109.10097	108396.5
109.1015	87454.9
109.10204	51804.2
109.10258	18564.8
109.10313	4428.0
109.10367	619.5
110.06661	1042.8
110.06716	2192.0
110.06771	2828.4
110.06826	2427.8
110.0688	1273.9
110.10277	892.1
110.10332	2722.1
110.10386	4824.6
110.10441	5770.2
110.10496	4874.8
110.10551	2864.0
110.10606	1079.6
111.04189	786.4
111.04243	3445.8
111.04299	7813.9
111.04355	12495.0
111.04411	13300.1
111.04465	8778.9
111.04521	4244.2
111.04577	806.0
111.07806	805.4
111.07861	1474.8
111.07916	5028.1
111.07972	9359.1
111.08028	13159.2
111.08083	11088.5
111.08138	6513.7
111.08194	2133.3
111.0825	168.6
113.02071	437.6
113.02128	2684.2
113.02185	9280.5
113.02242	16965.7
113.02299	23660.2
113.02356	20078.7
113.02413	12015.7
113.0247	4569.1
113.02527	861.8
113.05831	1274.6
113.05888	2321.0
113.05946	2821.9
113.06002	2417.7
113.06059	1449.8
115.05244	1614.9
115.05302	3434.5
115.05361	5037.3
115.05419	5339.7
115.05478	4113.7
115.05537	2204.6
115.05595	719.5
117.0672	858.0
117.0678	4038.3
117.06841	12733.2
117.06901	21950.3
117.0696	28829.0
117.07021	22684.9
117.07081	13280.5
117.07141	4618.8
117.07201	1256.1
119.05852	1686.5
119.05913	3178.2
119.05975	4233.5
119.06036	4115.9
119.06098	2836.6
119.06159	1251.5
119.08007	1110.6
119.08069	1781.5
119.08131	4188.2
119.08192	7227.3
119.08253	8749.2
119.08315	26118.9
119.08377	93390.2
119.08438	205173.1
119.085	325987.0
119.08562	345885.3
119.08624	231248.4
119.08685	118053.4
119.08746	34475.7
119.08808	10360.9
119.0887	6914.2
119.08932	4734.4
119.08994	1601.6
119.09055	526.5
120.08602	810.7
120.08664	2100.7
120.08727	7841.1
120.08789	15943.5
120.08852	24217.3
120.08914	23038.3
120.08976	14322.2
120.09039	6197.2
120.09101	1383.8
121.06176	457.0
121.06239	2696.7
121.06302	10331.9
121.06365	22411.6
121.06429	35463.5
121.06492	37429.7
121.06554	25107.6
121.06618	12908.1
121.06681	3644.8
121.06744	802.4
121.09715	1394.7
121.09778	2370.6
121.09841	5821.5
121.09904	20602.8
121.09968	64600.3
121.10031	115501.8
121.10094	158505.5
121.10157	132624.7
121.1022	79698.0
121.10284	30524.5
121.10347	7652.5
121.1041	1898.5
121.10474	1804.5
121.10536	891.0
122.0667	1775.9
122.06734	2709.8
122.06798	3047.3
122.06862	2504.7
122.06926	1372.4
122.10186	81.2
122.1025	2175.8
122.10313	6695.8
122.10378	11570.1
122.10442	14186.4
122.10506	10392.7
122.1057	5769.3
122.10634	1604.8
122.10698	97.9
123.07786	661.2
123.07851	3002.1
123.07915	7905.3
123.0798	13262.6
123.08044	15792.3
123.08109	11288.2
123.08174	6037.7
123.08239	1411.5
123.11403	1123.1
123.11468	5175.9
123.11533	16585.8
123.11597	29059.4
123.11662	38304.4
123.11726	30057.9
123.11791	17683.9
123.11856	5948.5
123.11921	1661.6
123.11986	839.4
124.11854	1742.2
124.11919	3730.8
124.11985	5391.8
124.12051	5556.8
124.12116	4080.5
124.12182	2020.6
124.12247	575.3
124.99802	1694.1
124.99867	3699.4
124.99934	5469.1
125.0	5672.5
125.00066	4152.9
125.00133	2015.6
125.00199	513.8
125.05695	206.6
125.05762	2269.3
125.05828	8040.6
125.05894	14108.2
125.05961	18560.2
125.06027	14422.1
125.06094	8282.0
125.0616	2593.2
125.06226	356.5
125.09351	787.8
125.09417	2005.3
125.09483	5112.0
125.0955	8512.7
125.09616	9280.9
125.09682	6245.2
125.09749	3187.8
125.09815	787.3
127.03612	689.4
127.0368	3506.1
127.03748	9964.8
127.03815	16958.1
127.03883	20911.4
127.03951	15579.7
127.04019	8848.7
127.04087	2698.3
127.04155	607.4
127.27888	1262.1
127.27956	2300.4
127.28024	2660.7
127.28092	2079.6
127.2816	1037.0
129.06662	2.8
129.06732	1418.2
129.06801	5289.9
129.06871	9888.8
129.06941	14327.9
129.0701	12983.8
129.0708	8068.1
129.07149	3594.0
129.07219	882.2
131.08031	291.1
131.08102	2281.2
131.08173	3158.8
131.08244	6191.4
131.08316	20904.3
131.08386	66443.6
131.08458	120498.3
131.0853	167865.3
131.086	143184.3
131.08672	86737.4
131.08743	34547.0
131.08813	9331.0
131.08885	2816.7
131.08957	2024.9
131.09027	390.4
132.08597	466.3
132.08669	2930.0
132.0874	7357.6
132.08812	12169.7
132.08884	13603.3
132.08957	9299.9
132.09029	4807.9
132.091	1182.9
133.06189	838.3
133.06262	1454.6
133.06334	4961.1
133.06407	8640.6
133.0648	10757.3
133.06552	7988.2
133.06625	4443.9
133.06699	1244.2
133.09683	1370.1
133.09755	2268.7
133.09828	8563.4
133.09901	32368.0
133.09975	81182.6
133.10046	134095.5
133.1012	156488.2
133.10193	111805.6
133.10266	61351.5
133.10338	18940.4
133.10411	5316.9
133.10484	2565.4
133.10556	1849.9
133.10629	324.2
134.10155	426.8
134.10228	3363.7
134.10303	8208.4
134.10376	13418.7
134.10449	14335.9
134.10522	9586.5
134.10597	4799.4
134.1067	1247.7
135.07677	542.8
135.0775	2157.6
135.07825	9441.3
135.07899	22081.4
135.07974	35767.2
135.08049	39130.8
135.08122	26578.4
135.08197	13787.4
135.08272	4043.4
135.08347	1091.1
135.11183	1117.9
135.11258	1706.3
135.11333	2238.9
135.11407	7313.1
135.11482	25809.5
135.11555	52538.0
135.1163	80587.5
135.11705	79265.5
135.1178	50706.5
135.11855	24129.6
135.11928	6486.1
135.12003	1497.9
135.12077	737.6
136.08241	1478.0
136.08318	2730.5
136.08392	3204.5
136.08467	2526.6
136.08543	1246.3
136.11705	587.3
136.11781	1499.9
136.11856	4095.5
136.11931	7286.2
136.12007	9507.4
136.12082	7211.0
136.12157	3940.7
136.12233	901.3
137.05646	479.5
137.05722	2718.3
137.05798	9509.7
137.05873	17028.5
137.05949	22566.3
137.06026	17680.2
137.06102	10270.8
137.06178	3435.2
137.06255	770.3
137.09303	452.4
137.0938	2457.5
137.09456	7858.9
137.09531	13594.1
137.09607	16913.4
137.09683	12301.7
137.0976	6581.7
137.09836	1734.4
137.09912	206.3
137.12967	1103.3
137.13043	4150.8
137.1312	9000.2
137.13196	14182.7
137.13272	14824.9
137.13348	9735.4
137.13425	4789.5
137.13501	986.2
139.07278	1098.7
139.07356	5164.7
139.07434	9569.3
139.07512	12871.1
139.07588	10106.9
139.07666	5862.0
139.07744	2005.0
139.07822	743.6
139.10956	1189.8
139.11034	2141.5
139.11111	2598.1
139.11189	2331.6
139.11267	1579.8
141.06592	794.8
141.06671	1519.5
141.0675	2784.8
141.0683	5207.4
141.06909	7198.2
141.06989	3818.1
141.07068	2411.2
141.07147	1083.3
142.07573	1363.2
142.07654	3081.1
142.07735	4322.0
142.07814	4253.9
142.07895	2990.8
142.07976	1423.8
143.08095	1067.8
143.08176	1557.4
143.08257	6351.5
143.08337	23633.1
143.08418	48994.2
143.08501	76066.9
143.08582	76041.9
143.08662	49017.1
143.08743	23615.8
143.08824	6634.2
143.08907	2215.4
143.08987	2015.3
143.09068	1414.8
143.09149	961.0
144.0862	716.4
144.08702	2031.6
144.08784	3769.9
144.08865	6498.9
144.08948	3637.2
144.0903	1697.4
144.09113	621.1
144.09193	2057.2
144.09276	4497.4
144.09358	5674.0
144.09441	4596.5
144.09521	2419.4
144.09604	778.3
145.06313	1439.7
145.06396	3027.2
145.06479	3967.6
145.06561	3542.5
145.06645	2099.4
145.09377	1447.3
145.0946	1924.9
145.09543	2068.1
145.09625	4732.2
145.09709	5417.2
145.09792	16966.4
145.09874	63374.4
145.09958	158237.5
145.1004	261085.4
145.10123	304598.7
145.10207	217559.9
145.10289	119571.1
145.10371	37334.6
145.10455	10555.8
145.10538	4671.6
145.1062	2826.8
145.10704	1.8
146.10101	743.6
146.10184	4363.1
146.10268	14044.9
146.10352	24250.2
146.10435	30910.5
146.10519	23474.6
146.10603	13437.5
146.10687	4542.7
146.10771	1631.2
146.10855	968.9
147.0775	1519.9
147.07835	6417.3
147.07919	13077.0
147.08003	20000.9
147.08089	19274.2
147.08173	12241.4
147.08258	5694.7
147.08342	1505.3
147.08427	308.9
147.11134	1268.1
147.11218	2317.5
147.11304	4148.1
147.11388	15340.6
147.11472	52074.9
147.11557	100041.8
147.11641	147513.9
147.11726	136447.8
147.1181	85375.2
147.11896	38221.2
147.1198	10488.1
147.12065	2848.3
147.12149	1714.8
147.12234	190.1
148.11725	2076.1
148.1181	6692.6
148.11896	11554.4
148.11981	14015.1
148.12067	10367.8
148.12152	5890.9
148.12238	2067.3
148.12323	831.2
149.05659	965.8
149.05746	2726.5
149.05832	6509.6
149.05919	10680.6
149.06004	12255.7
149.06091	8643.5
149.06177	4598.5
149.06264	1113.8
149.09276	1382.5
149.09363	5487.6
149.09448	14169.8
149.09535	23544.3
149.09622	27638.2
149.09708	19558.2
149.09795	10461.0
149.0988	2663.9
149.09967	112.2
149.12808	73.5
149.12895	1684.5
149.12982	7951.9
149.13068	23569.2
149.13155	40224.3
149.1324	50812.5
149.13327	38516.4
149.13414	22180.0
149.13499	7138.0
149.13586	1689.6
149.13672	122.5
150.09755	1274.4
150.09842	2366.9
150.09929	2858.4
150.10016	2392.2
150.10103	1287.5
150.1333	1326.5
150.13417	3280.2
150.13506	5335.8
150.13593	5973.2
150.1368	4614.6
150.13766	2299.6
150.13853	578.6
151.03683	1325.8
151.0377	2792.5
151.03859	3736.3
151.03947	3440.8
151.04034	2116.5
151.07114	302.6
151.07202	2112.9
151.07289	8333.4
151.07378	19341.5
151.07466	31186.3
151.07553	34425.8
151.07642	23771.3
151.0773	12685.5
151.07819	3846.0
151.07906	941.6
151.10904	1351.9
151.10992	4759.4
151.11081	8411.8
151.11168	10188.2
151.11256	7280.5
151.11345	3926.0
151.11432	1246.4
152.07652	1142.9
152.07742	2414.7
152.07831	3119.3
152.07919	2748.0
152.08009	1623.1
153.05244	1320.6
153.05334	2857.6
153.05423	3921.1
153.05513	3811.2
153.05603	2724.3
153.05693	1426.9
153.06232	1698.6
153.06322	2596.9
153.06412	2843.5
153.06502	2158.7
153.06592	1015.9
153.08762	846.5
153.08852	3261.7
153.0894	8160.0
153.0903	13482.7
153.0912	16047.4
153.0921	11697.6
153.093	6507.7
153.0939	1803.2
153.0948	51.3
155.06746	1191.3
155.06837	2802.2
155.06929	6123.6
155.07021	7680.0
155.07112	5730.7
155.07204	2605.6
155.07295	1053.9
155.08223	964.4
155.08315	3874.4
155.08406	9157.8
155.08498	14921.4
155.08589	16143.2
155.08681	10585.1
155.08772	5093.0
155.08864	972.9
156.09044	542.1
156.09135	3229.8
156.09229	6876.1
156.0932	11092.7
156.09413	11991.8
156.09506	7736.5
156.09598	3561.8
156.09691	309.3
157.09642	1193.2
157.09735	5220.4
157.09828	19984.2
157.09921	59419.6
157.10016	101329.3
157.10109	131137.0
157.10202	102410.0
157.10295	60295.3
157.10388	20893.4
157.10483	5648.9
157.10576	1048.1
157.47906	1391.3
157.48001	2499.7
157.48094	2857.5
157.48189	2231.1
157.48282	1136.6
158.10135	619.9
158.10229	4162.0
158.10324	8238.2
158.10419	11502.3
158.10513	8770.7
158.10606	5056.7
158.10701	852.0
158.10796	1866.0
158.1089	3906.6
158.10983	6001.7
158.11078	3212.0
158.11172	1457.7
158.11267	493.5
159.07672	231.5
159.07767	2705.2
159.07861	7149.8
159.07957	11951.2
159.08052	13296.0
159.08147	8938.2
159.08243	4492.1
159.08337	1110.9
159.11017	975.0
159.11113	2973.6
159.11208	3213.2
159.11302	11683.9
159.11398	45994.1
159.11493	119793.6
159.11589	199312.8
159.11684	237450.4
159.11778	172569.7
159.11874	96509.5
159.11969	31191.2
159.12064	9312.1
159.1216	3937.7
159.12254	2073.4
160.08171	1377.9
160.08267	2773.3
160.08363	3495.5
160.08459	2942.0
160.08556	1545.2
160.11623	1029.0
160.11719	4609.0
160.11815	13536.2
160.11911	23099.5
160.12007	28809.0
160.12103	21511.8
160.12199	12165.2
160.12296	3909.5
160.12392	1108.0
161.09207	964.1
161.09303	5164.3
161.09401	14906.7
161.09497	25279.7
161.09595	30989.4
161.09691	22874.0
161.09789	12896.5
161.09885	4128.7
161.09982	1154.3
161.12706	2281.9
161.12804	3260.8
161.129	12092.3
161.12997	42766.3
161.13095	84769.0
161.13191	127951.7
161.13289	122677.0
161.13385	77955.6
161.13483	36519.4
161.13579	10309.8
161.13676	3000.7
161.13774	1902.8
161.1387	991.0
162.13184	969.6
162.13281	2097.5
162.13379	6045.9
162.13477	10320.0
162.13574	12641.9
162.13673	9372.2
162.13771	5234.2
162.13869	1465.2
162.13966	848.7
163.07089	688.4
163.07188	2522.8
163.07286	8870.3
163.07385	17590.9
163.07484	26345.4
163.07584	24783.7
163.07681	15465.6
163.0778	6891.2
163.0788	1636.7
163.07979	69.9
163.10735	129.5
163.10834	3205.8
163.10931	12053.5
163.11031	22630.7
163.1113	32374.2
163.11229	28545.0
163.11327	17549.3
163.11426	7474.5
163.11525	1975.2
163.11624	248.8
163.14287	168.5
163.14386	2648.3
163.14484	14317.3
163.14583	46150.0
163.14682	80090.2
163.14781	105687.6
163.14879	84085.6
163.14978	49906.8
163.15077	18250.3
163.15176	5358.0
163.15276	1461.7
163.15373	378.5
164.077	1191.6
164.07799	2134.4
164.07899	2602.9
164.07999	2214.7
164.08098	1208.7
164.14879	1020.1
164.14978	2854.6
164.15079	5023.9
164.15178	5972.8
164.15277	5004.1
164.15378	2927.1
164.15477	1144.5
165.05316	2030.8
165.05415	2909.0
165.05516	3067.2
165.05617	2470.7
165.05717	1493.7
165.08698	131.9
165.08798	2980.0
165.08899	7613.6
165.09	12572.9
165.091	13086.2
165.09201	8580.6
165.09302	4238.2
165.09402	1394.9
165.09503	768.0
165.12357	734.8
165.12457	1989.6
165.12558	4849.1
165.12659	7801.7
165.12759	8284.8
165.1286	5570.3
165.12961	2209.5
165.13062	787.6
167.10449	1473.3
167.10551	2794.1
167.10654	3659.4
167.10757	3477.6
167.1086	2372.0
167.10962	1078.9
168.09026	1101.4
168.09129	2498.4
168.09233	3895.9
168.09337	4446.2
168.09439	3744.7
168.09543	2245.3
168.09647	854.1
169.09616	1000.2
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169.09929	29208.2
169.10034	46772.0
169.10138	49937.5
169.10242	33410.5
169.10347	17006.2
169.10451	4870.2
169.10555	1339.9
170.10603	672.3
170.10709	2665.4
170.10814	7952.1
170.10919	9362.3
170.11024	6272.0
170.1113	2966.5
171.07712	1191.7
171.07819	4076.1
171.07924	7017.7
171.08031	8501.7
171.08136	5981.0
171.08243	3066.5
171.0835	1134.0
171.10895	679.1
171.11002	1459.7
171.11107	1901.2
171.11214	4374.7
171.11319	16832.2
171.11426	55562.5
171.11531	102378.7
171.11638	145327.9
171.11745	127315.0
171.1185	78016.9
171.11957	32729.8
171.12062	9176.1
171.12169	2703.7
171.12274	1660.0
171.12381	54.0
172.11584	1112.4
172.11693	6082.3
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172.12013	12906.0
172.1212	7994.4
172.12227	3885.9
172.12335	398.6
173.05745	1705.8
173.05853	2524.5
173.05962	2779.4
173.0607	2228.2
173.06177	1158.9
173.09099	417.6
173.09207	1393.9
173.09315	5128.9
173.09422	12261.6
173.09531	19942.9
173.09639	22083.3
173.09747	15214.2
173.09854	8004.0
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173.10071	620.7
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173.12656	4374.3
173.12764	7807.8
173.12872	29166.4
173.12981	100841.9
173.13089	197228.4
173.13196	294648.7
173.13304	277869.1
173.13412	175543.0
173.13521	80887.6
173.13629	23354.9
173.13736	7478.4
173.13844	4901.8
173.13953	1623.1
173.14062	4344.8
173.14171	1828.8
174.13211	2508.6
174.13319	9795.0
174.13428	17575.9
174.13538	23741.6
174.13646	19177.2
174.13756	11363.5
174.13864	4197.4
174.13972	1173.2
175.07147	841.2
175.07257	3701.8
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175.07477	12416.3
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175.07806	3771.0
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175.10631	249.4
175.10742	1477.1
175.10852	6549.3
175.10962	16516.9
175.11072	27209.1
175.11182	31604.7
175.11292	22618.3
175.11401	12439.5
175.11511	3790.2
175.11621	826.4
175.14365	6561.6
175.14474	27557.2
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175.14804	153440.7
175.14914	113496.8
175.15024	64496.1
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175.15244	6469.8
175.15353	2724.9
175.15463	1749.0
175.15573	99.5
176.11177	769.9
176.11288	2336.3
176.11398	4076.5
176.1151	4721.9
176.11621	3793.7
176.11731	2050.0
176.11842	638.8
176.14703	633.5
176.14815	3732.1
176.14925	9355.8
176.15036	15402.0
176.15147	16927.0
176.15257	11388.1
176.15369	5804.6
176.1548	1566.2
176.1559	135.7
177.08662	352.3
177.08774	2604.3
177.08887	6886.3
177.08998	11530.9
177.09109	12807.1
177.09221	8611.9
177.09334	4358.9
177.09445	1204.1
177.12233	552.0
177.12346	4051.1
177.12457	15277.9
177.12569	28338.7
177.1268	40021.1
177.12793	34592.6
177.12904	21005.2
177.13016	8599.2
177.13127	2203.7
177.1324	198.3
177.15929	686.2
177.1604	4327.4
177.16151	11918.4
177.16264	20066.8
177.16376	23581.0
177.16487	16808.5
177.166	9191.7
177.16711	2868.1
177.16823	922.9
178.12846	1443.8
178.12959	2335.6
178.13072	2606.8
178.13185	2105.2
178.13298	1165.9
179.06798	1800.2
179.06911	3078.5
179.07025	3833.6
179.07138	3581.6
179.07253	2503.9
179.07365	1259.8
179.10321	1120.2
179.10434	4286.5
179.10548	7522.2
179.10661	9418.7
179.10776	6859.2
179.10889	3716.9
179.11003	1215.5
180.08942	857.1
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180.09285	3292.2
180.09399	2460.0
180.09515	1209.9
181.08148	412.2
181.08264	1463.1
181.08379	3237.3
181.08495	6822.3
181.08611	7010.2
181.08727	4426.7
181.08841	1834.7
181.08957	637.0
181.09651	809.1
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181.09882	5511.9
181.09998	9516.6
181.10112	12150.2
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181.10344	5362.5
181.1046	1747.2
181.10574	662.9
181.11963	1479.1
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181.12193	3841.8
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182.10748	5012.5
182.10866	6479.1
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183.11049	697.2
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183.11519	43880.6
183.11638	64657.8
183.11755	59808.2
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183.12108	4279.4
183.12225	1184.8
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184.07297	38806.6
184.07416	31889.7
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184.07771	1782.0
184.07889	84.9
184.11693	318.7
184.1181	3048.0
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184.12166	2782.7
184.12285	1143.4
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184.57631	2423.7
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185.09473	8479.5
185.09592	10925.7
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185.13051	91337.5
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185.1329	142228.7
185.13409	92382.9
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185.13649	13380.1
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185.14008	1613.2
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185.1425	25.5
186.13161	3055.6
186.13281	10644.3
186.13402	18550.5
186.13522	24366.4
186.13643	19645.2
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186.14005	1957.2
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187.07262	1713.0
187.07382	2974.9
187.07504	3673.2
187.07625	3344.5
187.07747	2230.7
187.07867	1021.9
187.10629	313.3
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187.10992	18851.9
187.11115	26427.2
187.11237	22439.4
187.11357	13602.8
187.11479	5666.0
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187.14053	2585.5
187.14174	3042.7
187.14296	8820.0
187.14417	34648.3
187.14539	109567.8
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187.15509	3399.4
187.15631	1138.6
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188.1512	22168.0
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201.15704	3519.5
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211.1105	3739.6
211.11195	4290.2
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211.14978	36840.4
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211.15268	6300.2
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213.15596	974.7
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214.13345	2404.9
214.13495	956.5
214.16112	1101.8
214.16261	6909.8
214.16409	14790.6
214.16559	23085.8
214.16707	23157.3
214.16855	15437.1
214.17004	8159.1
214.17152	3046.4
214.17302	1069.4
215.10129	963.0
215.10278	2735.2
215.10428	5930.0
215.10577	9241.2
215.10727	9087.9
215.10876	5709.4
215.11026	2521.3
215.11176	926.7
215.13702	719.9
215.13853	4457.0
215.14003	12838.5
215.14153	21777.3
215.14302	26439.4
215.14452	19422.6
215.14601	10881.3
215.14751	3509.1
215.149	1016.1
215.17445	2571.6
215.17595	9058.5
215.17746	16045.0
215.17896	21450.2
215.18045	17320.1
215.18195	10253.9
215.18344	3626.1
215.18494	817.7
216.14337	1084.2
216.14488	2432.0
216.14639	3430.1
216.1479	3411.6
216.14941	2454.8
216.15091	1250.2
216.17955	2102.2
216.18106	3620.9
216.18257	4274.5
216.18408	3555.0
216.18558	1956.5
217.11597	920.6
217.11748	2253.1
217.119	6425.8
217.12051	11521.8
217.12204	16344.5
217.12355	14841.6
217.12508	9166.4
217.12659	3890.0
217.1281	562.8
217.15198	37.6
217.15349	2002.7
217.15501	7209.5
217.15652	13279.0
217.15804	18875.2
217.15956	16758.6
217.16107	10380.6
217.1626	4478.3
217.16411	1096.2
219.0985	1023.9
219.10004	2211.8
219.10156	2793.5
219.1031	2314.0
219.10464	1229.3
219.13251	1487.9
219.13405	5802.9
219.13559	11564.9
219.13713	17554.8
219.13867	17233.1
219.1402	11008.6
219.14174	5162.6
219.14328	953.9
221.11328	1093.5
221.11484	2723.7
221.11639	4228.6
221.11795	4482.5
221.11952	3446.7
221.12108	2059.6
221.12732	1206.9
221.12888	4285.8
221.13043	7707.4
221.13199	10508.4
221.13354	8863.6
221.13512	5323.1
221.13667	1954.1
221.13823	892.2
223.14182	422.8
223.1434	3211.2
223.14497	9566.4
223.14656	16415.3
223.14813	20856.6
223.14972	16121.4
223.15131	9388.8
223.15288	2962.0
223.15446	395.5
223.16547	2092.1
223.16705	3434.4
223.16862	4132.9
223.17021	3637.8
223.1718	2217.0
223.17337	821.6
224.14897	2078.3
224.15056	2984.0
224.15216	3130.6
224.15375	2509.1
224.15533	1578.3
225.12297	1419.8
225.12457	3938.4
225.12617	6652.4
225.12778	7247.1
225.12938	4670.0
225.13098	2106.4
225.13258	801.5
225.15656	330.5
225.15816	2980.8
225.15976	11962.5
225.16136	23683.7
225.16296	35433.5
225.16457	32935.2
225.16617	20454.6
225.16777	9007.4
225.16937	2124.4
225.17097	251.7
226.16138	623.3
226.16299	1756.4
226.16461	3991.1
226.16623	6552.9
226.16783	6567.6
226.16945	3100.6
226.17107	1411.6
227.13663	268.0
227.13826	3491.4
227.13988	8585.0
227.14151	14103.1
227.14313	15041.4
227.14474	10119.1
227.14638	5253.3
227.14799	1776.8
227.14963	668.0
227.1725	348.6
227.17413	3577.9
227.17575	12380.1
227.17738	21451.7
227.179	27770.1
227.18063	21369.5
227.18225	12379.6
227.18387	4236.3
227.1855	1135.7
228.17824	1602.5
228.17987	3521.4
228.18152	4993.2
228.18315	4911.3
228.18478	3317.9
228.18642	1425.7
229.11778	1564.5
229.11943	5188.2
229.12106	8902.2
229.12271	10717.7
229.12436	7969.4
229.12601	4625.7
229.12766	1414.7
229.12929	474.0
229.15251	540.1
229.15414	2862.5
229.15579	7921.3
229.15744	13524.9
229.15909	16268.4
229.16074	11604.5
229.16237	6279.6
229.16402	1537.1
229.18964	1704.9
229.19128	6398.7
229.19293	11253.0
229.19456	14592.5
229.19621	11344.5
229.19786	6636.6
229.19951	2398.2
229.20116	790.5
230.1575	1400.9
230.15915	3177.9
230.16081	4682.4
230.16246	4809.7
230.16412	3511.5
230.16577	1740.4
231.13225	1906.4
231.13391	7656.2
231.13557	13840.3
231.13724	18623.8
231.13892	14851.5
231.14058	8719.4
231.14224	3129.4
231.14391	889.6
231.16763	482.0
231.1693	1578.6
231.17096	4629.4
231.17262	7296.4
231.17429	7624.6
231.17596	4905.1
231.17763	2205.6
231.17929	920.0
232.13745	1319.5
232.13913	2594.3
232.14081	3311.6
232.14249	2958.1
232.14417	1844.3
233.11169	1018.6
233.11339	2860.9
233.11508	5031.1
233.11676	6084.4
233.11845	5279.1
233.12013	3284.0
233.12183	1421.2
233.14716	560.2
233.14883	1472.0
233.15053	3800.0
233.15222	6709.7
233.1539	8434.5
233.15559	6467.3
233.15727	2583.1
233.15897	943.3
235.12476	959.6
235.12646	4358.4
235.12817	17497.0
235.12988	38317.1
235.13161	60859.5
235.13332	64378.6
235.13503	42896.4
235.13673	22032.6
235.13844	6276.2
235.14015	1452.2
235.14186	1053.4
235.14366	2849.3
235.14537	6170.0
235.14708	8566.7
235.14879	7526.9
235.1505	4795.8
235.15221	1868.9
235.15392	667.4
237.14687	1928.8
237.14861	2436.7
237.15033	2625.7
237.15207	2688.6
237.15379	2494.1
237.15689	626.2
237.15863	4060.3
237.16035	9789.3
237.16209	16087.1
237.16382	17470.5
237.16556	11786.6
237.16728	6085.5
237.16902	1849.5
237.17075	952.9
238.16331	1962.4
238.16505	3380.6
238.16681	4109.0
238.16855	3730.3
238.17029	2561.0
238.17203	1288.6
239.17216	1059.0
239.17392	4810.6
239.17566	15547.3
239.17741	26877.4
239.17917	35083.3
239.18092	27327.8
239.18268	15885.3
239.18443	5212.0
239.18619	1113.7
240.17708	995.9
240.17885	3185.2
240.1806	6004.8
240.18237	8601.4
240.18414	7704.8
240.1859	4843.0
240.18767	1747.3
240.18944	614.8
241.11717	902.5
241.11896	2188.8
241.12073	3336.1
241.1225	3520.9
241.12428	2633.2
241.12605	1287.8
241.15269	921.2
241.15446	2759.9
241.15625	5082.0
241.15802	6527.0
241.15981	6064.1
241.16158	4034.6
241.16335	1831.5
241.18639	414.4
241.18817	2230.2
241.18994	9254.3
241.19171	22040.6
241.1935	35917.2
241.19527	40134.6
241.19705	27712.8
241.19882	14682.1
241.20061	4192.8
241.20238	849.1
242.19325	997.0
242.19504	4026.3
242.19682	7109.1
242.19861	9054.5
242.20039	7134.4
242.20218	4247.1
242.20396	1300.2
243.13095	1020.6
243.13275	2729.7
243.13455	6095.4
243.13635	9710.5
243.13814	10364.1
243.13994	6895.3
243.14174	3372.6
243.14354	1147.8
243.16872	1255.5
243.17052	3627.3
243.17232	6856.3
243.1741	9574.7
243.1759	7895.3
243.1777	4682.4
243.1795	1305.8
243.20648	1348.6
243.20828	2977.2
243.21008	4354.3
243.21188	4555.0
243.21368	3471.2
243.21548	1851.2
245.14615	696.3
245.14796	3934.9
245.1498	12898.4
245.15161	22413.2
245.15343	28553.2
245.15524	21490.1
245.15707	12203.1
245.15889	3638.9
245.16071	720.7
247.14253	1281.5
247.14438	3031.6
247.14622	4812.2
247.14807	5414.2
247.1499	4338.6
247.15175	2332.9
247.15359	730.4
247.16649	1358.5
247.16833	2483.2
247.17018	2927.8
247.17203	2427.8
247.17386	1370.8
249.15582	921.6
249.15768	1680.0
249.15955	5128.3
249.16141	8862.3
249.16328	10946.9
249.16515	8265.9
249.16701	4778.4
249.16887	1466.3
249.17075	721.9
250.16231	1038.0
250.16418	2465.9
250.16606	3599.5
250.16794	3658.2
250.16982	2632.2
250.17169	1236.2
251.13905	1423.3
251.14095	2393.0
251.14284	2911.0
251.14471	2556.3
251.14661	1538.3
251.17097	215.3
251.17287	2279.1
251.17474	7219.6
251.17664	12913.0
251.17853	17776.5
251.1804	15204.4
251.1823	9344.1
251.18419	4010.0
251.18608	1267.2
252.1785	1764.4
252.18039	3475.7
252.1823	5013.5
252.18419	5449.7
252.1861	4450.8
252.18799	2618.8
252.1899	1012.7
253.15179	890.5
253.1537	3228.6
253.15562	6269.9
253.15753	9227.4
253.15944	8619.1
253.16135	5317.6
253.16325	2299.9
253.16516	882.1
253.18617	20.3
253.18808	1758.4
253.19	6998.6
253.19191	15139.6
253.19382	23949.5
253.19572	25160.2
253.19763	16848.1
253.19955	8688.2
253.20146	2460.1
253.20337	493.1
254.19415	603.2
254.19608	1687.2
254.198	4971.9
254.19992	7716.1
254.20184	8918.2
254.20377	6675.6
254.20569	3835.4
254.20761	993.0
255.13084	829.4
255.13278	2228.5
255.1347	4231.4
255.13664	5788.0
255.13858	5867.1
255.1405	4417.0
255.14244	2406.8
255.14438	907.0
255.16949	1388.4
255.17143	3155.6
255.17337	4566.1
255.17529	4573.5
255.17723	3174.6
255.17917	1401.4
255.2043	992.1
255.20624	2533.1
255.20816	6732.5
255.2101	9128.1
255.21204	8029.0
255.21397	4818.7
255.2159	1805.6
255.21783	903.2
257.14688	809.9
257.14883	2493.1
257.15079	4768.7
257.15274	6159.4
257.15469	5634.6
257.15665	3657.0
257.1586	1611.5
257.186	1985.3
257.18796	3606.0
257.18991	4404.5
257.19186	3729.7
257.19382	2101.7
258.15317	394.0
258.15512	1435.8
258.1571	5002.2
258.15906	8341.6
258.16104	10394.8
258.16299	8039.0
258.16498	4683.9
258.16693	1485.9
258.16891	468.0
259.12766	1382.7
259.12964	2895.2
259.13162	3999.1
259.13361	3963.9
259.13559	2852.8
259.13754	1438.1
259.14349	1322.3
259.14548	2366.7
259.14746	3021.4
259.14941	2773.9
259.1514	1756.8
259.16199	859.5
259.16397	3168.1
259.16592	7527.1
259.16791	12348.0
259.16989	15199.5
259.17188	11483.0
259.17386	6526.1
259.17584	1859.7
259.1778	63.3
260.16739	1734.9
260.16937	3057.0
260.17136	3669.1
260.17337	3147.4
260.17535	1835.1
261.15533	896.7
261.15732	1924.9
261.15933	5127.5
261.16132	8543.3
261.16333	10572.4
261.16534	8127.8
261.16733	4639.4
261.16934	1458.8
261.17133	693.1
261.4498	1150.7
261.45178	2268.0
261.4538	2945.8
261.45581	2724.5
261.45782	1768.2
263.13803	1806.1
263.14005	2938.7
263.14209	3354.0
263.1441	2869.1
263.14612	1848.4
263.17245	511.4
263.17447	1724.4
263.17648	4882.4
263.17853	7557.0
263.18054	7591.8
263.18256	4871.2
263.1846	2000.6
263.18661	741.5
264.17755	1543.1
264.1796	2938.6
264.18164	4072.9
264.18369	4262.3
264.1857	3383.7
264.18774	1956.6
265.15158	503.2
265.15363	1512.6
265.1557	4108.2
265.15775	6719.7
265.15979	7144.1
265.16183	4671.1
265.16388	1931.7
265.16592	702.3
265.18655	421.0
265.1886	2341.2
265.19064	8028.9
265.19269	14516.6
265.19473	19967.9
265.19678	16523.3
265.19885	9705.6
265.2009	3355.4
265.20294	436.8
266.19281	1411.7
266.19485	3295.9
266.19693	4957.6
266.19897	5191.6
266.20102	3811.1
266.20309	1843.9
267.16763	614.9
267.16971	3462.4
267.17178	6848.0
267.17386	9871.0
267.17593	8430.4
267.17801	5034.3
267.18008	1966.0
267.18213	649.9
267.20218	38.8
267.20425	2405.3
267.20633	7870.1
267.2084	13591.8
267.21048	16569.2
267.21255	12115.2
267.21463	6773.0
267.21671	2243.5
267.21875	757.7
269.14813	1189.3
269.15024	2633.4
269.15231	3753.8
269.15442	3830.2
269.15649	2830.7
269.1586	1433.8
269.18375	1605.5
269.18582	3695.5
269.18793	5821.5
269.19003	6551.0
269.19211	5268.7
269.19421	2871.1
269.19629	947.7
269.22144	1539.2
269.22354	2320.7
269.22562	2617.1
269.22772	2232.8
269.22983	1388.1
271.07239	1312.1
271.07452	2908.8
271.07663	6249.2
271.07874	7264.4
271.08087	4941.2
271.08298	2405.2
271.08508	944.7
271.16342	1140.8
271.16556	2745.7
271.16766	5928.4
271.16977	7029.7
271.17191	4933.4
271.17401	2204.5
271.17615	831.8
272.44278	1174.9
272.44492	2177.1
272.44705	2643.8
272.44916	2268.3
272.45129	1336.9
273.14365	1905.1
273.14578	3325.8
273.14792	4096.7
273.15005	3687.8
273.15219	2368.3
273.15433	1013.3
273.18002	1175.7
273.18219	2234.0
273.18433	2833.5
273.18646	2517.2
273.1886	1505.8
275.17374	2073.3
275.1759	4397.8
275.17807	6147.1
275.18024	5995.7
275.1824	4098.9
275.18457	1872.5
277.18649	236.9
277.18869	3063.7
277.19089	7492.8
277.19308	12237.9
277.19525	12825.0
277.19745	8345.9
277.19965	3989.0
277.20181	859.6
277.20911	1514.3
277.21127	2196.9
277.21347	3164.8
277.21567	3674.3
277.21786	3071.5
277.22003	1649.9
278.19452	2011.6
278.19672	3553.5
278.19891	4457.1
278.20111	4077.6
278.20334	2660.8
278.20554	1110.9
279.16974	1736.7
279.17194	3268.8
279.17413	4242.5
279.17636	4017.6
279.17856	2792.8
279.18079	1351.6
279.20291	978.8
279.20511	2878.8
279.20734	5738.3
279.20953	8206.8
279.21176	6920.3
279.21396	4073.5
279.21619	1405.3
281.18253	1212.4
281.18475	2910.8
281.18701	5126.4
281.18924	6407.8
281.19147	5747.4
281.1937	3584.5
281.19595	1428.6
281.22055	1581.4
281.22278	2650.7
281.22501	3150.2
281.22726	2753.3
281.22949	1715.8
283.16293	1490.1
283.16519	3390.1
283.16745	5118.8
283.16971	5411.5
283.17197	4005.0
283.17422	1896.6
283.1991	1154.5
283.20135	2684.6
283.20361	6326.1
283.20587	7388.2
283.20813	5296.7
283.21039	2133.1
283.21265	737.6
285.17804	1183.1
285.18033	2585.3
285.18262	3978.7
285.18491	7128.1
285.18719	3824.5
285.18945	2373.0
285.19174	1043.2
287.17551	1839.9
287.1778	2994.3
287.18011	3218.3
287.18243	2423.8
287.18472	1268.9
289.18701	811.5
289.18936	2416.8
289.19168	4380.4
289.19403	5369.9
289.19635	4690.4
289.19867	2898.3
289.20102	1156.6
291.17026	1749.3
291.17261	2789.7
291.17499	3137.9
291.17734	2572.2
291.17969	1486.4
291.20325	862.9
291.2056	2317.2
291.20798	3710.7
291.21033	3974.9
291.21268	2865.6
291.21503	1212.8
293.1835	636.0
293.18588	2284.1
293.18826	4198.0
293.19064	4991.9
293.19302	4077.4
293.1954	2249.4
293.19778	752.0
295.16479	1302.5
295.16721	2777.9
295.16962	3603.0
295.172	3212.8
295.17441	1988.8
295.20087	1637.0
295.20328	2781.5
295.20569	2990.8
295.2081	2115.4
295.21048	848.2
297.17838	2034.5
297.18079	3438.5
297.18323	4072.0
297.18564	3421.7
297.18808	1914.5
299.19296	1229.8
299.19543	2930.1
299.19788	4854.0
299.20035	5819.2
299.20279	5090.3
299.20523	3154.7
299.2077	1288.2
301.186	622.3
301.18848	1849.8
301.19095	4892.3
301.19342	7932.6
301.19589	8072.4
301.19839	4944.2
301.20087	2014.1
301.20334	54.5
303.20401	1989.3
303.20651	3723.6
303.20901	4817.0
303.21152	4462.7
303.21402	2888.9
303.21652	1165.1
305.18671	1956.0
305.18924	3034.9
305.19177	3081.2
305.19431	2124.5
305.19684	909.0
305.2196	1236.1
305.22211	3105.7
305.22464	4997.2
305.22717	5590.6
305.22971	4488.8
305.23224	2551.0
305.23477	1010.5
307.23492	1452.4
307.23749	3201.6
307.24002	4424.7
307.24258	4205.1
307.24515	2763.0
307.24768	1139.2
309.17743	1471.6
309.18002	2912.0
309.18259	3867.1
309.18518	3639.7
309.18774	2386.9
309.19034	933.2
309.2316	1351.8
309.23416	2407.7
309.23676	2874.6
309.23932	2443.9
309.24191	1431.7
313.17334	1709.9
313.17596	3185.8
313.17859	3788.5
313.18121	2983.3
313.18387	1410.4
315.20441	1560.4
315.20706	3325.9
315.20972	4560.8
315.21237	4472.9
315.21503	3155.0
315.21768	1496.0
319.19638	1210.8
319.19907	4166.7
319.20178	7785.6
319.2045	10957.6
319.20718	9286.4
319.2099	5379.6
319.21259	1616.0
319.2153	935.0
319.23694	2253.0
319.23965	3054.0
319.24234	3104.4
319.24506	2379.1
319.24777	1313.2
321.17715	1684.5
321.1799	3265.6
321.18262	4370.2
321.18536	4191.9
321.18808	2811.8
321.19083	1224.2
321.25089	1193.9
321.2536	2690.1
321.25635	3698.3
321.25906	3455.5
321.26181	2174.9
330.22479	1924.7
330.22763	3299.1
330.2305	3974.4
330.23334	3484.5
330.23618	2165.6
333.21323	1668.5
333.21613	3240.0
333.21899	4469.3
333.22189	4539.8
333.22476	3380.7
333.22766	1780.8
349.20856	1465.9
349.21164	2827.9
349.21475	3364.6
349.21783	2643.5
349.22095	1235.6
361.2793	1133.6
361.28256	2598.1
361.2858	3635.6
361.28906	3365.6
361.29233	1969.3
365.20273	1949.9
365.20602	4085.1
365.20935	5582.6
365.21265	5364.1
365.21597	3651.0
365.21927	1684.2
371.26132	569.9
371.26471	1728.5
371.2681	3387.8
371.27148	6581.1
371.2749	6110.9
371.27829	3035.9
371.28168	1504.2
372.27097	1476.3
372.27438	2580.0
372.27777	3066.7
372.28119	2608.9
372.28461	1533.9
373.28131	1992.8
373.28476	3643.5
373.28818	4476.0
373.2916	3797.6
373.29501	2110.1
379.21701	1774.7
379.22052	3529.4
379.224	4929.5
379.22751	4920.8
379.23102	3432.8
379.23453	1505.9
389.26785	442.2
389.27148	2512.4
389.27515	8896.4
389.27878	17116.4
389.28244	24931.3
389.28607	22412.8
389.2897	13733.5
389.29337	5688.5
389.297	1278.9
390.27859	2082.9
390.28223	4050.2
390.28589	5302.6
390.28955	4965.3
390.29321	3296.4
390.29688	1422.0
391.28607	1236.1
391.28976	3607.7
391.29343	6760.6
391.29709	9687.0
391.30075	8756.9
391.30444	5339.4
391.30811	2147.2
391.31177	738.6
405.2684	1810.1
405.27228	3123.0
405.27615	4001.5
405.28003	3811.6
405.28391	2588.2
405.28775	1129.4
417.2644	1193.2
417.26846	4002.4
417.27249	9003.0
417.27655	14270.4
417.28058	14937.3
417.28464	9791.6
417.28867	4726.2
417.29272	940.3
418.272	1321.7
418.27606	2574.0
418.28012	3260.3
418.28418	2829.8
418.28824	1576.5
435.26843	562.7
435.27274	2707.1
435.27704	10839.2
435.28134	23805.0
435.28564	37735.0
435.28998	39443.5
435.29428	26115.9
435.29858	13047.5
435.30289	3632.5
435.30719	840.3
436.27747	1285.3
436.2818	5206.4
436.28613	9357.8
436.29044	12428.1
436.29477	9729.9
436.29907	5632.2
436.30341	1793.3
436.30774	757.5
437.28683	896.5
437.29117	2338.8
437.2955	6160.2
437.29984	10288.5
437.30417	11809.1
437.3085	8346.2
437.31287	4516.9
437.3172	1316.7
451.26587	1025.6
451.27042	4271.2
451.27496	11677.4
451.27951	19750.0
451.28406	24521.2
451.2886	18330.2
451.29315	10337.8
451.2977	2977.7
451.30225	259.9
452.27164	833.7
452.27618	2270.3
452.28076	5408.9
452.28531	7974.3
452.28989	7177.2
452.29443	2924.2
452.29901	1117.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JG
PEPMASS=481.332191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 54.0632; sirius atomic difference: 8C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JG
SCANS=3801
ADDUCT=[M+H]+
EXACTMASS=480.324890609648
FORMULA=N/A
SPLASH=splash10-0032-0972100000-3953da86c170cfede7e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05983	6056.4
101.91731	1377.0
104.28766	1414.4
105.06999	6168.6
107.0857	8671.3
108.08907	1821.0
109.06497	3336.0
109.10134	5765.9
111.0807	6781.8
113.05968	1408.7
113.09602	2363.8
115.07536	1848.3
115.89362	1422.2
117.07001	1966.0
119.08579	7990.2
121.06474	1787.4
121.10148	9714.9
123.08053	6384.7
123.11711	1606.9
125.05988	19889.0
125.09631	6864.4
127.07545	2817.8
129.06992	2375.8
131.08568	7871.5
133.10143	7368.7
135.08067	4044.2
135.11702	4624.7
137.09642	7446.9
139.07529	3105.0
139.11189	2273.7
141.09123	18162.8
143.08575	5984.5
145.06508	1476.9
145.10144	11958.3
147.08109	1927.0
147.11693	5389.7
149.09636	8009.2
151.11215	4795.0
153.09128	5014.0
155.1067	5635.9
157.06514	1676.7
157.1017	9864.2
159.11713	13035.2
161.09621	3435.1
161.13252	2841.5
163.11183	3538.8
165.09126	2995.3
167.10699	2620.0
169.10146	5843.9
169.12236	4557.9
171.11694	10750.7
171.8611	1484.6
173.09642	3414.5
173.13271	6855.3
175.11224	2184.0
177.12772	3208.4
179.10649	1719.0
181.10129	3853.9
181.12282	8454.7
182.10875	2072.4
183.10194	7765.5
183.1172	15712.0
183.13803	1408.8
184.12024	1985.2
185.09689	1690.8
185.1329	11146.5
187.11215	2664.2
187.14812	4352.3
189.1277	5009.6
191.1064	1632.6
193.10139	1597.8
193.12247	2097.8
195.10178	7141.8
195.11729	8083.1
195.13803	3004.7
197.13284	21243.3
198.13603	1953.1
199.14828	9777.1
201.12761	3899.8
201.16426	2543.2
203.14307	3641.2
207.11703	3386.4
209.13271	9775.8
211.14847	16805.6
212.15157	2142.8
213.12799	2540.1
213.16383	5137.8
215.14342	4096.7
219.1176	1522.3
221.13264	5077.8
223.14856	14814.5
224.15221	2150.5
225.14873	3775.2
225.16422	14732.2
227.14331	2364.3
227.18002	9026.2
229.15912	6572.6
231.1386	1708.1
231.1747	3099.1
233.13367	2988.8
235.14816	7315.3
236.15611	3538.0
237.12735	2171.8
237.14917	1848.1
237.16422	7899.2
238.10808	8986.1
239.11111	2365.3
239.14281	3436.2
241.11624	12004.6
241.15916	2643.1
243.17464	4462.9
247.14856	5996.8
247.17055	2048.1
249.16432	8551.5
250.17093	1552.1
251.14363	2961.7
251.1799	25846.9
253.15932	2905.3
253.19525	6275.7
255.16049	1850.9
255.17471	2836.5
259.14865	2569.6
260.15582	1658.8
261.16415	5091.1
263.17941	6396.7
265.15942	5101.6
265.19485	6161.9
267.17487	2067.0
267.21204	2045.9
269.1904	1485.0
273.16455	3720.8
274.17169	2823.2
275.17999	7779.0
276.18713	1714.0
277.15875	2121.5
277.19547	4757.0
279.1745	4420.6
279.20966	1539.6
281.19034	2086.8
283.20648	3329.2
287.17996	3954.7
289.19574	11539.7
291.17484	3044.7
291.21075	5705.9
293.19019	2301.1
293.22809	1743.8
295.20563	2528.5
297.22318	1464.7
297.80688	1470.9
301.19562	2344.1
305.19025	3390.5
305.22803	2011.7
305.32385	1624.4
307.20612	2676.8
309.22241	1891.7
317.21094	1727.6
317.22742	2535.4
319.20706	1721.8
319.24255	3494.0
321.22177	6305.4
325.21619	1755.2
329.22687	6560.5
333.25812	2200.2
335.23788	3028.3
337.21719	1785.1
341.21036	1799.2
343.24237	3281.5
347.23773	25616.2
348.24069	4539.1
349.25299	1883.7
350.16098	2302.9
351.26843	2682.0
361.25351	4866.3
367.26407	2926.6
375.26938	2334.9
379.26437	16812.9
380.26764	2823.1
393.27963	2589.7
394.28326	1907.8
417.27921	5623.9
423.29077	2311.3
431.29462	3159.2
449.30579	25219.2
450.30768	5680.2
481.33209	39331.0
482.33514	6303.3
482.36819	2295.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JH
PEPMASS=483.310001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 56.041; sirius atomic difference: 7C, 4H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JH
SCANS=3802
ADDUCT=[M+H]+
EXACTMASS=482.302700885817
FORMULA=N/A
SPLASH=splash10-06dj-2931100000-92f2d46ebcdc31113d4c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.13174	4228.2
55.05474	22781.3
57.03398	13333.2
57.0703	10679.1
57.69182	4800.6
65.03902	7812.5
67.05455	43483.4
69.03383	73623.7
69.07035	27676.6
69.49792	4396.8
70.21888	4424.3
71.0495	7728.7
71.09277	5547.8
71.35046	5113.8
77.03859	5695.2
77.36389	5173.7
77.49684	4807.9
79.05442	62831.7
81.03358	12301.2
81.07005	112790.9
83.04926	19726.7
83.08571	20668.4
85.06489	38309.9
86.8511	5789.5
91.05414	63648.5
92.4473	5364.3
93.06993	214890.3
95.0435	9676.5
95.04921	112593.6
95.08554	190756.3
95.09161	10655.6
97.06493	26990.6
97.10123	11648.8
99.04399	45701.8
99.08044	287587.6
105.06995	191277.9
105.07537	3502.8
107.04913	5469.7
107.08556	430596.4
109.06482	31832.9
109.10122	89278.0
111.08048	10528.1
113.05956	9927.2
115.13756	5842.6
117.06981	45238.4
119.08553	271462.9
121.06477	19529.3
121.10114	223645.4
123.08054	45875.9
123.1171	27236.9
125.05932	9340.1
125.09596	12297.2
127.07539	13643.6
129.06972	28847.6
131.08554	165937.1
133.06506	12670.3
133.09094	13531.3
133.10112	237241.8
135.08067	30202.4
135.11682	101565.8
137.05981	6177.8
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139.11188	10015.5
141.06984	8936.5
142.07855	9270.3
143.08551	120253.8
145.06471	9702.8
145.10117	323082.7
147.08057	24128.6
147.11687	189123.0
147.12631	3578.5
149.09599	47835.9
149.13248	33842.3
151.07547	7276.3
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153.09087	19424.2
153.1274	6558.6
155.08522	51966.4
156.09404	7321.1
157.10126	186249.7
159.08052	12142.2
159.11682	190363.7
161.09615	33704.5
161.13249	108175.7
163.11176	59836.1
163.14792	35517.9
165.09109	9716.4
167.08531	12743.8
168.09349	6803.8
169.10121	357022.3
170.10974	6900.7
171.10233	6453.4
171.11661	151962.1
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173.13254	199871.4
174.23817	5623.7
175.11172	24789.4
175.14801	57090.7
177.12697	19851.3
179.0867	6890.9
179.10666	11389.6
179.14278	15838.2
181.10101	44764.7
182.10942	9915.2
183.10004	8364.7
183.11676	168939.1
185.09792	11992.7
185.13243	173242.4
187.11142	22761.4
187.14807	117957.2
189.12752	40199.8
189.1644	8301.7
191.10593	8066.0
191.14253	29271.8
193.10077	10437.0
195.11719	68174.9
195.13524	8224.0
196.12268	5384.5
197.13245	160439.0
198.13945	7252.7
199.11133	30107.0
199.14804	126114.4
201.12669	40418.9
201.16376	61241.5
203.14375	30303.8
207.11659	35649.8
209.13255	80537.2
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211.14815	100818.3
213.12759	35522.8
213.16403	39504.1
215.14308	51668.7
215.17886	11797.7
217.12248	13631.5
217.15865	25368.4
219.11656	25521.1
219.13721	12913.4
221.13356	40425.6
223.14815	61073.4
225.12773	11092.3
225.16364	45885.8
227.14313	53780.9
227.17949	19184.7
229.12221	8218.6
229.15891	43255.0
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233.13205	29487.9
233.15352	12528.2
235.14922	27026.8
237.12669	6103.3
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241.1584	14614.9
241.19534	17714.0
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245.13228	13938.8
245.15381	14514.1
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255.17418	24174.9
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259.14728	8794.4
259.20392	8197.2
260.15549	6162.7
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263.17929	23209.4
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291.21088	42410.8
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293.22501	11586.5
295.20532	18576.5
297.18491	40522.6
297.21878	9461.5
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315.21072	9053.9
317.2269	15954.4
319.20737	11192.2
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321.22098	9551.5
323.20193	8801.8
323.23761	15932.5
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335.23599	11037.3
337.25223	25338.6
345.21954	17594.8
345.25864	13465.8
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349.215	13630.5
349.25214	9543.6
361.25223	11771.8
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363.26831	67860.3
365.24734	87340.3
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367.26443	7977.2
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377.24408	8093.6
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383.2674	10407.7
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391.3017	19280.6
401.28418	79892.2
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419.29572	130102.8
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429.28326	8227.2
435.29028	19312.6
437.30548	131442.1
447.2934	29216.5
453.30136	13402.6
465.30328	69619.4
465.56119	6815.5
483.31558	144111.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JI
PEPMASS=484.269523
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 57.0005; sirius atomic difference: 5C, -1H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JI
SCANS=3803
ADDUCT=[M+H]+
EXACTMASS=483.26222315
FORMULA=N/A
SPLASH=splash10-0690-0395700000-977c4e2065f061dd7648
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.04638	27.0
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BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=25.0
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IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 57.0368; sirius atomic difference: 6C, 3H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JK
SCANS=3805
ADDUCT=[M+H]+
EXACTMASS=483.298538088528
FORMULA=N/A
SPLASH=splash10-0a4j-0930000000-b1a0b681895309a32304
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.62594	1544.9
101.05978	2011.0
103.05436	4578.7
105.03358	2264.2
105.06998	85508.7
106.07336	4231.8
107.04922	40483.4
107.08562	82245.9
107.48569	1670.6
108.08077	2470.6
108.08881	3411.7
109.0284	2124.4
109.06488	17726.9
109.10128	14643.6
110.06011	7464.4
110.0965	11494.7
111.04427	8273.7
111.08044	4184.7
112.07585	10495.4
115.05429	7471.5
117.06996	38746.1
119.04922	4247.5
119.08566	70945.5
120.08886	2882.8
121.02823	3757.7
121.0649	25438.8
121.10123	16344.2
122.06021	16431.2
122.06834	2199.2
122.09647	1874.1
123.04414	4277.2
123.08063	9065.0
124.07587	4205.7
125.05983	4935.9
126.09132	4746.3
128.06218	8024.8
129.05479	4536.4
129.0656	3416.3
129.0699	28995.1
129.0744	2129.9
131.04927	4143.3
131.08565	112066.6
132.08086	15898.8
132.08881	5690.8
132.09343	2097.8
133.06493	40406.8
133.1013	42549.3
134.06836	2577.6
134.10426	2040.1
135.08049	55652.5
135.11694	5928.3
136.07567	8630.2
136.08382	2896.3
137.05962	5266.6
137.09621	7033.8
138.09158	3945.2
141.07005	13538.2
142.07784	5317.9
143.08566	78314.1
144.08882	4929.2
144.09375	3231.5
145.06494	29440.0
145.1013	82277.6
146.06824	2328.7
146.0966	2773.5
146.10443	5669.9
147.08052	49439.4
147.11691	35771.7
148.08386	3006.5
148.11198	6138.9
149.05995	2295.5
149.09628	16892.1
149.13271	3692.4
150.09149	20096.6
151.07541	6887.5
152.0623	1758.5
152.10713	7967.4
152.11304	1643.6
153.07001	3942.8
154.07797	2625.1
155.08565	38607.8
156.08862	3278.8
156.09407	2855.8
157.065	9267.4
157.10141	73123.4
158.10432	3754.6
159.08057	37059.5
159.11703	49065.2
160.08388	2586.3
160.12016	2772.9
161.05994	7750.3
161.09625	24601.9
161.13278	12555.3
162.09137	10911.4
162.09953	2366.3
162.12807	2768.9
163.03926	8066.5
163.05034	2388.1
163.07559	23806.4
163.11198	5259.9
164.10721	6758.0
165.06995	5298.3
165.09116	6707.7
166.07768	2541.9
166.09435	1978.2
167.08585	16319.8
168.09375	2770.1
169.06505	3959.9
169.10136	48786.0
170.10954	3325.3
171.08063	31990.9
171.11696	63466.1
172.08385	3442.5
172.11986	3161.6
173.06007	2633.8
173.09616	28336.5
173.13264	46458.9
174.09192	1640.5
174.09947	2278.1
174.12822	2087.1
174.13583	4934.8
175.07559	15229.4
175.11194	14369.9
175.13599	1947.9
175.14827	5499.1
176.10721	5090.1
176.15132	1933.5
177.09116	10319.0
178.0864	1958.8
178.12276	4007.3
179.0856	10846.5
180.09349	5136.7
180.10187	7374.4
181.0649	2051.9
181.10132	36478.1
182.07198	1808.1
182.10966	3395.8
183.0808	7104.7
183.11703	44273.9
184.11989	3759.1
185.09615	27056.6
185.13263	29654.4
186.13576	5019.5
187.0755	6184.6
187.112	19562.9
187.14841	11011.6
188.10698	4054.6
188.14337	3123.4
189.09096	4720.6
189.12741	6406.0
189.16391	2672.5
190.12292	5268.4
190.15933	6084.7
191.08583	2322.4
192.0932	3347.3
192.13821	2184.9
193.08711	2011.2
193.1015	20236.0
194.10928	2741.1
195.08052	4959.1
195.11702	45159.5
195.12601	2215.6
196.12012	1823.6
197.09621	19316.1
197.13261	55566.0
198.13547	2922.1
199.11186	24280.3
199.14825	62438.0
200.10713	3355.4
200.14333	2512.9
200.1517	6159.6
201.09126	5239.6
201.1275	14279.0
201.16386	6566.7
202.1227	7831.9
202.15904	3141.3
202.16739	1926.5
203.10666	7434.9
203.14265	2360.0
204.10161	2129.6
204.13863	3638.7
205.10158	8485.9
206.10936	4209.5
207.11703	23803.6
208.12035	1805.0
209.09613	6438.4
209.13274	28871.4
210.11287	1971.7
211.11201	17358.5
211.14835	28219.1
212.14355	2211.6
213.09122	4858.9
213.12729	10791.6
213.16388	35892.6
214.12262	6354.6
214.16756	3674.6
215.10718	6844.9
215.14276	8595.0
215.17958	4106.8
216.13847	11896.4
217.1013	5218.9
217.12296	4567.8
218.10899	4370.2
218.1539	8734.3
219.11691	13929.3
221.09549	3549.6
221.13278	22879.8
222.12239	1896.4
222.13708	3461.3
223.11224	12091.8
223.14848	19881.5
224.14299	1872.7
225.09094	2087.5
225.12766	17199.3
225.16389	11307.4
226.12263	2616.1
227.10681	7628.3
227.1432	4036.4
227.17975	3503.2
228.13857	9419.8
228.17464	2163.6
229.10152	3191.3
229.12262	2835.1
229.15845	2632.3
230.15382	9575.1
231.11713	8203.7
232.12495	4900.8
232.16937	2802.2
233.0961	2217.2
233.1326	20231.1
234.13957	2959.4
235.1118	8970.9
235.14842	18393.5
236.15334	2260.5
237.12721	13069.9
237.16376	16059.6
238.12178	2159.3
239.1069	4118.1
239.14354	12100.4
239.18007	2469.0
240.13852	5280.8
241.12279	3542.1
241.15875	9180.7
242.1537	13594.1
243.11719	4994.6
243.13791	3944.6
243.17482	5458.2
244.12379	2552.1
244.16936	8088.7
245.11896	2429.0
245.13297	12029.1
246.13965	2891.9
247.11176	4790.2
247.1481	16401.8
249.12787	7779.4
249.16359	10884.6
251.14313	11399.9
251.1797	4145.7
253.12337	2248.7
253.15897	7269.0
254.15411	5715.6
254.166	2286.2
255.17416	7955.9
256.16983	10220.7
257.1326	5118.1
258.18579	8984.2
259.14819	7694.8
260.20132	2573.3
261.11377	1813.0
261.12732	5573.4
261.164	6667.6
263.12915	2620.1
263.14374	5598.7
263.17999	5476.2
265.12274	2431.0
265.15903	9459.3
266.15366	4661.0
267.1749	5297.9
268.1691	10077.4
269.13257	3028.6
269.15408	1824.8
270.18561	4320.4
271.1485	6831.3
271.17059	2322.1
272.15308	2183.4
272.2016	2335.5
273.16431	7925.2
275.14276	3932.4
275.16565	2136.6
275.17984	6320.6
277.15897	4731.9
277.19501	4124.6
277.55334	1923.8
278.15393	2066.8
279.13885	1887.9
279.17435	6652.1
280.16953	5019.5
282.18558	5696.0
283.17001	3153.2
285.16397	4565.1
287.1795	6483.1
289.15912	6089.9
289.19531	3763.8
291.17474	6737.2
293.19006	4296.3
294.18533	4652.8
296.20096	3680.7
297.164	3336.7
297.18436	1913.6
299.17938	5523.7
300.1965	2814.9
301.16077	2030.8
301.17975	4577.4
301.19565	2778.4
303.17456	3371.7
304.17007	2578.1
305.18994	4175.2
306.1843	2247.2
307.17065	3070.7
308.2012	4076.5
309.1853	2320.8
310.18109	2119.5
310.21661	2885.6
311.18091	3756.8
311.20123	2141.4
312.23318	2399.5
313.19498	4235.9
314.20065	2159.8
315.17508	2644.2
318.20673	5490.3
319.2084	2431.7
320.20184	2854.5
321.11264	32127.3
321.18585	2086.5
322.11591	5341.6
323.20059	2404.4
326.2117	2080.8
331.20599	3473.9
336.23145	2455.6
337.07132	3811.8
338.07455	5918.1
341.21268	2778.8
345.22198	3991.1
347.20135	2313.6
348.23288	2282.5
349.21619	2885.3
351.19577	3656.6
355.2077	2885.8
358.23819	4890.2
363.23215	2230.5
364.26379	2097.6
369.20688	3372.1
371.23914	1987.3
373.21649	4554.4
374.24921	3040.6
381.24323	2342.7
388.26376	3479.4
391.22742	4734.4
392.25839	2112.6
398.24783	4025.0
406.27435	3002.8
409.23843	7059.9
413.13718	2128.5
416.25919	9020.9
424.28406	3505.8
434.26938	17496.8
435.27448	3030.1
447.34769	2264.1
452.27982	41136.0
453.28278	12360.7
484.30679	6594.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JL
PEPMASS=485.289576
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 58.0206; sirius atomic difference: 2C, -2H, 6N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JL
SCANS=3806
ADDUCT=[M+H]+
EXACTMASS=484.282276062479
FORMULA=N/A
SPLASH=splash10-0006-0942200000-b8cfc168a85afdda8878
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05417	2547.0
105.06988	34101.2
107.04926	7699.5
107.08548	23833.2
109.06472	5748.6
109.10114	19839.8
111.04398	5554.8
111.08035	2597.8
111.21655	1420.4
113.0233	15567.7
113.05972	3601.3
115.03899	7195.3
115.05418	2234.3
117.06982	28264.9
119.08553	32030.6
121.06464	10931.1
121.10117	16868.1
123.04394	5119.5
123.08041	19117.9
123.11649	2590.3
123.31995	1839.1
124.08353	2208.6
125.05978	2473.7
125.09602	3319.3
128.06181	2078.3
129.05429	3937.0
129.06985	24139.8
130.07356	2193.4
131.08055	1993.1
131.08546	38410.1
132.08867	2101.3
133.0647	7155.5
133.10115	21915.0
134.10422	1568.8
135.08052	8206.1
135.11659	10371.9
137.05937	1780.8
137.09605	12989.8
139.07536	3068.0
140.0083	1624.0
141.05458	22511.7
141.06987	8563.5
142.07787	3193.1
143.08557	32772.6
145.06479	4205.8
145.10117	30026.6
146.10464	2465.7
147.08064	9814.3
147.11699	17222.6
149.05981	3742.2
149.09596	5025.6
149.1326	3814.5
149.63211	1562.7
151.0752	3910.8
151.11183	2715.9
153.06985	3646.3
154.07756	1490.4
155.08551	18016.1
157.04991	2458.2
157.10127	27337.5
157.71225	1757.2
158.10454	3108.8
159.06537	2938.2
159.0804	6406.2
159.11693	34021.8
161.09598	5646.2
161.13251	13479.0
161.84146	1744.3
162.13588	2633.8
163.07507	3508.6
163.11151	5327.0
165.05438	2020.6
165.06982	3679.5
165.09081	3406.0
165.12747	1794.3
165.8421	1787.7
166.07744	2152.4
167.07016	11814.8
167.08559	14228.7
169.10118	30916.7
171.08031	3376.6
171.11676	26353.8
172.12006	3725.2
173.09598	6634.1
173.13234	25380.6
174.09937	1650.7
175.07523	2361.3
175.11177	6091.8
175.14801	4250.5
177.05501	1988.1
177.0909	2989.9
177.12732	6131.2
178.13094	2020.7
179.07034	2916.0
179.08539	9176.0
179.51704	1891.2
181.08571	4540.4
181.10114	21575.1
182.10948	1929.6
183.06435	1966.1
183.08029	3277.0
183.11688	27030.5
184.12012	3226.6
185.08131	1940.9
185.0961	5472.8
185.13239	30661.0
185.54469	1553.5
186.13586	1702.5
187.07503	1637.5
187.11179	7363.0
187.14825	8752.7
189.09096	1630.0
189.1275	8878.6
191.08522	2167.6
191.1057	1603.4
193.08618	3334.3
193.10107	11933.6
194.10919	2972.0
195.1169	19691.0
197.09619	5071.2
197.13235	27046.4
198.13556	2937.4
199.09683	8092.1
199.11142	9555.1
199.14819	18337.2
200.1507	1711.7
201.12709	9959.1
201.1635	4423.5
203.10689	2360.1
203.14326	11512.6
205.10098	5429.6
206.10826	2247.7
207.10201	3757.0
207.11685	13999.0
209.13246	23800.5
211.09619	3591.6
211.11156	4666.4
211.14807	27407.8
212.15129	2940.0
213.12743	9210.9
213.16371	11504.5
215.14325	15762.3
217.12251	2089.5
217.15915	2027.9
219.11684	6053.8
221.13283	13831.5
222.13663	1731.7
223.11179	3818.4
223.14824	22525.6
225.12721	8223.2
225.16411	7712.4
227.14259	7901.2
229.12247	2836.8
229.1588	10760.3
231.10236	2435.0
231.11708	3803.8
231.13748	1912.9
232.12437	2450.7
233.11707	2433.5
233.13223	9540.3
234.42325	1654.9
235.14832	13635.2
236.1523	2127.7
237.12759	2148.4
237.16394	15945.6
239.14288	5824.9
239.17938	3851.6
241.15866	9478.9
243.17485	2007.7
244.12538	1913.8
245.13248	5855.1
247.14793	11766.9
249.12811	2382.8
249.16344	9436.4
250.16675	1699.9
251.1431	4910.3
251.17915	13319.3
252.1824	1827.0
253.15857	7919.3
253.19495	1964.2
255.13693	2367.2
255.17441	4895.9
257.13132	2208.6
257.16483	2274.4
259.14777	5832.3
260.1553	1648.9
261.16364	11748.8
262.17059	2727.8
263.17914	7124.5
265.15845	4735.6
265.19489	5190.4
267.1369	1936.8
267.17386	3423.0
271.14713	2384.1
273.16345	2414.3
274.17142	1779.9
275.17981	8914.1
277.15839	1915.2
277.19507	14041.0
279.17422	2989.8
279.21085	5163.5
281.18942	3694.9
285.16318	1921.2
287.17889	3109.3
289.19601	2484.7
291.17471	2352.8
291.21103	11136.7
293.18985	6033.7
293.22574	2505.2
295.20529	5845.2
299.21194	4547.2
300.21866	5570.9
301.19489	5874.2
303.21057	15579.0
304.21335	3356.1
309.22128	4606.7
311.23666	2347.1
313.19604	2125.9
317.22629	4794.1
319.20538	6920.7
321.22156	19132.8
322.22482	2471.6
327.20822	3814.1
335.23657	6088.3
337.21576	2976.8
339.23132	7991.4
343.27435	125753.2
344.27789	60814.7
345.22101	2545.4
345.28055	3437.9
353.22409	2728.4
353.24704	2448.4
357.25311	1974.4
361.2507	2327.3
363.24295	2207.1
367.23773	2185.3
371.2337	2945.2
371.27054	2094.4
373.21207	2254.5
379.26263	2121.1
381.2533	6340.1
389.24689	3163.0
397.28528	17200.1
398.28854	8961.8
399.21677	2063.7
408.26434	9309.2
409.27017	7463.9
413.24875	2811.2
424.25827	2336.8
431.25827	10286.0
432.26288	3140.5
438.31015	2473.8
439.29102	1920.1
440.29218	1841.4
444.8367	1794.6
448.29535	15559.4
449.26819	18701.9
449.29941	7546.6
450.27197	3163.1
450.31058	9355.4
451.31833	34331.5
452.32245	23275.6
453.32718	2532.9
456.32162	21899.9
457.32513	14814.5
466.30597	5554.2
467.27866	29344.5
467.31158	9036.9
468.28317	5984.5
468.31592	2847.8
478.31082	1680.5
484.31726	13538.9
485.23853	3450.9
485.28909	29739.2
485.32104	8470.1
486.29459	8807.9
486.32443	2118.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JM
PEPMASS=485.289604
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 58.0206) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JM
SCANS=3807
ADDUCT=[M+H]+
EXACTMASS=484.282303509055
FORMULA=N/A
SPLASH=splash10-0ldr-0973400000-88f8e5992c8ae6e14600
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05419	2030.0
105.06982	17073.3
107.04914	8736.0
107.08545	27863.5
109.06476	40112.1
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110.06835	3744.6
111.0439	4903.4
111.08055	3993.9
113.02328	4943.6
113.0596	1860.8
113.09599	1743.5
115.05424	1664.6
117.06975	10518.6
119.04919	1732.7
119.08541	21278.4
120.54823	1534.3
121.06474	17270.1
121.10111	15834.7
123.04391	4971.3
123.08037	13212.2
123.11665	2212.1
125.096	4750.3
129.0546	3261.2
129.06558	4827.6
129.06984	14486.0
130.04985	7097.5
131.07024	1670.6
131.08548	20979.8
133.06467	4525.5
133.10107	21044.1
133.48763	1540.7
135.08028	7520.8
135.11679	17034.6
137.05951	5393.1
137.09607	9843.9
139.03893	3554.1
139.0751	3807.4
141.05458	10334.8
141.06958	4036.2
143.08551	17803.1
144.08881	2994.7
145.06461	3253.8
145.10109	22530.9
146.08142	2135.8
147.07536	11372.0
147.08052	10083.1
147.11685	12958.7
149.05969	5213.3
149.09624	5938.0
151.05025	1805.1
151.11168	4713.5
153.09041	1657.5
153.12752	1551.9
155.07022	3433.7
155.08548	10525.3
156.10185	2234.7
157.06453	3588.5
157.10114	22001.6
159.08035	6064.2
159.11671	16222.9
160.12041	1816.9
161.09593	6965.5
161.13249	7436.1
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163.62431	1469.6
164.19266	1577.6
165.05484	6381.6
165.1273	2089.0
167.07031	7291.2
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170.57625	1684.8
171.08041	4514.0
171.11676	19662.5
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173.09608	6080.9
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174.1125	8741.6
174.13545	3169.3
175.07536	8342.6
175.08597	2015.1
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175.14781	7774.9
177.09082	3918.5
177.12712	4245.2
179.08533	5874.1
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181.12198	4822.5
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183.10905	1167.8
183.11679	30703.3
185.09595	7362.5
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187.07515	2632.3
187.11147	7514.7
187.14798	10535.5
189.09079	4590.7
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191.10643	3562.7
191.14313	12074.8
193.08583	7112.6
193.10104	6415.4
194.10361	2318.7
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197.09624	6384.3
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199.11147	8176.0
199.14804	18151.2
201.09039	1643.0
201.12741	9689.1
203.10646	3595.2
203.14317	24235.0
205.08586	1771.2
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205.12276	3343.6
205.13347	6546.9
205.15871	2754.4
207.10164	3781.2
207.1169	5428.5
209.09557	1823.6
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210.1356	2171.7
211.09662	9077.3
211.1114	5114.1
211.14799	32243.6
212.15166	2388.7
213.12715	10225.9
213.16367	10788.1
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215.14288	10118.2
215.36491	1496.6
216.14665	1997.9
217.10117	2054.1
217.12236	1581.2
217.13341	2010.9
217.15868	19508.9
218.16161	1951.8
219.10197	2858.4
219.11684	5715.5
219.14883	2776.9
221.09586	1706.1
221.13245	10414.5
221.15341	4554.9
222.14075	3921.1
223.09505	2485.7
223.11191	5993.3
223.1481	12893.9
225.11177	2210.9
225.12753	4355.3
225.16391	12299.0
226.7917	1626.6
227.10672	2010.6
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227.14278	9799.2
227.18021	2004.4
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229.12206	2509.3
229.14413	3671.0
229.15862	18619.1
230.16164	3163.9
231.10132	2320.3
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233.13228	7709.8
235.11118	3043.1
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237.12744	5445.0
237.16341	7364.7
239.14316	3522.1
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241.12268	3150.2
241.13382	3041.6
241.15846	5468.2
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243.17426	2975.9
245.13344	3097.1
245.15349	2840.2
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249.11391	1709.7
249.12646	3651.3
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251.12782	4441.6
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339.24332	64618.5
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353.25879	5851.1
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369.21838	2618.2
371.23331	9061.5
372.23431	1770.6
379.2659	2294.0
381.25375	45257.0
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385.24841	20810.7
389.24902	3786.9
395.26877	2649.8
397.24866	3461.3
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399.22079	1999.6
399.26346	4896.5
400.22232	4697.8
407.258	2616.1
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421.28342	3463.8
422.1232	4909.4
422.28311	5886.1
423.26358	5701.1
423.28903	3900.4
424.56226	1960.9
425.26797	2192.3
431.25839	15779.1
432.2627	3870.4
438.28214	2628.1
438.31155	22094.3
439.28912	3790.9
439.31897	9915.9
440.29089	26016.1
441.27426	5584.6
447.34741	3563.2
449.13309	2341.7
449.26862	38674.9
450.11713	2495.1
450.27267	12705.5
456.29114	2216.8
456.32181	47956.4
457.29327	2708.1
457.32498	26066.4
458.30215	12719.4
458.32941	2901.0
466.27408	2459.4
467.14551	2891.3
467.27914	65177.2
467.30676	1660.8
468.28384	25457.8
484.27979	4225.3
484.31696	14635.7
485.15854	2157.1
485.23679	3636.5
485.28909	49471.7
485.32013	9072.4
486.29428	17853.9
487.27823	2864.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JN
PEPMASS=485.289766
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 58.0208; sirius atomic difference: 6C, 2H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JN
SCANS=3808
ADDUCT=[M+H]+
EXACTMASS=484.282465934664
FORMULA=N/A
SPLASH=splash10-0aor-0950300000-fb8b5774b34c9b7a6f1d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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102.77316	1636.0
105.06998	12852.3
105.34835	1506.3
107.04924	4440.1
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109.06494	19099.1
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111.04429	2883.6
111.08064	3059.2
113.02342	5097.4
113.05982	3534.5
117.07011	9667.3
119.08569	8249.5
121.0649	7226.5
121.10136	11028.9
123.04422	4084.9
123.08068	6250.6
125.06018	1890.2
125.09622	2861.5
129.07031	6738.5
131.04935	1621.8
131.07019	1806.7
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133.06494	3233.0
133.10124	10618.0
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135.11682	6858.0
137.05975	2747.8
137.09628	6153.7
139.07549	3373.2
141.0549	6653.8
141.06984	3664.5
143.08574	10163.2
145.06473	2257.3
145.10132	11143.3
146.08134	4066.1
147.04419	1434.6
147.08067	7434.3
147.11711	6152.6
149.09642	1932.9
149.13266	2725.0
151.11206	2781.1
152.29195	1708.5
153.10237	2365.9
155.07079	2250.3
155.0858	6338.2
157.10141	8610.5
159.06587	2903.3
159.08076	4367.4
159.11725	11733.3
161.09634	5282.5
161.13278	6517.1
163.07523	1732.3
163.11189	4971.1
164.08357	2314.2
165.05489	3067.2
165.09109	5500.2
167.07039	4403.4
167.14346	1903.7
169.10143	8165.7
171.08078	3477.3
171.11723	13068.6
173.09656	5340.4
173.13283	14086.0
174.11266	4547.6
175.07587	3917.1
175.112	3420.9
175.14842	6026.5
177.12761	5284.5
179.10661	1466.9
181.10129	5155.1
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183.06476	2343.1
183.11732	11935.8
185.09624	3221.2
185.13264	13695.1
187.11214	4649.5
187.14862	7324.0
189.12764	6876.3
191.1433	9179.8
193.08661	2161.9
193.1013	3578.1
195.11714	5032.9
197.0959	3422.5
197.13258	9355.0
199.11183	3877.5
199.14839	9946.3
201.05513	2538.2
201.12756	5918.2
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205.10172	2002.4
205.15868	1501.8
207.10219	1746.3
207.11723	4747.7
209.09639	1771.3
209.13278	11535.9
211.09644	3677.6
211.11174	3525.1
211.14851	15276.4
213.12772	4675.0
213.16405	4798.4
215.14345	5152.6
217.15889	7169.0
219.11707	3499.3
221.13303	3194.3
221.15314	2260.6
223.14894	8180.7
225.12799	2971.9
225.16405	13916.6
227.1179	1633.2
227.14378	5224.9
227.18069	2239.9
229.15916	7293.3
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231.17464	1746.0
233.15266	1628.2
235.14804	5554.7
237.11217	2087.2
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239.17952	4601.9
241.12244	1641.6
241.1333	1695.1
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243.17485	12379.6
247.149	2910.0
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250.0537	3782.8
251.1438	2477.9
251.16852	2478.3
251.17993	22233.1
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261.16379	3012.0
263.18002	2728.4
265.15973	1794.6
265.19583	7353.8
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268.17737	1697.2
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273.16425	2412.5
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283.20609	3584.5
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291.21103	3781.1
293.19135	7590.9
294.19528	2514.3
295.20639	3992.2
301.1951	3187.3
303.21121	5027.4
309.19702	1986.1
309.22177	3272.5
311.20035	3442.5
316.43158	1502.4
319.20615	4276.1
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327.20892	1951.2
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339.24655	2102.3
367.23901	4123.6
381.25455	5167.4
385.24939	5038.9
413.24734	2626.4
421.28259	2886.2
423.28989	1705.8
431.25888	8376.9
438.31207	11866.4
439.29022	2449.9
439.31964	7756.8
440.29648	2480.6
449.2691	17426.5
450.27274	4025.3
456.32254	25289.5
457.32532	17190.9
458.3024	3083.1
466.26755	1897.5
467.27997	26277.9
468.285	7687.6
484.27786	3164.2
484.31427	2332.9
485.29141	33201.9
485.32529	1754.0
486.29492	7520.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JO
PEPMASS=487.304998
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 60.036; buddy atomic difference: 6C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JO
SCANS=3809
ADDUCT=[M+H]+
EXACTMASS=486.29769759
FORMULA=N/A
SPLASH=splash10-00n0-0452900000-2b37e492442eb01b5c72
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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80.94979	24.0
86.70397	33.0
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109.09824	22.0
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120.08905	20.0
121.10132	42.0
122.09988	13.0
123.07808	27.0
123.11746	27.0
125.09337	21.0
126.04764	15.0
130.07721	20.0
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133.09758	27.0
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135.1143	20.0
135.93192	30.0
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142.11807	21.0
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148.08101	23.0
150.08882	28.0
151.07391	45.0
151.13995	26.0
155.08788	30.0
156.09247	17.0
157.10408	50.0
158.10487	22.0
159.11655	41.0
161.09636	27.0
161.12965	30.0
162.133	33.0
163.15044	42.0
164.06531	20.0
165.04005	22.0
165.11108	23.0
169.10425	24.0
171.11774	50.0
172.69069	19.0
173.10928	26.0
173.13474	70.0
173.21303	18.0
173.38948	20.0
173.72514	28.0
175.15019	73.0
177.16011	63.0
179.10564	50.0
183.11934	16.0
183.12938	24.0
183.18057	24.0
185.13074	31.0
186.14284	18.0
187.15085	28.0
189.16489	93.0
191.08542	19.0
191.14146	28.0
191.17393	23.0
191.65352	18.0
193.12158	30.0
197.09584	20.0
197.13353	28.0
199.14529	22.0
199.34586	33.0
200.12973	30.0
201.12433	38.0
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203.10924	33.0
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205.12285	19.0
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207.11743	19.0
207.13672	21.0
207.19232	29.0
211.13841	21.0
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214.10649	34.0
215.14301	25.0
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217.11389	34.0
219.13628	46.0
219.17497	69.0
222.13771	32.0
223.09143	40.0
223.14784	63.0
225.12433	29.0
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227.09932	28.0
227.17491	34.0
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230.16264	21.0
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232.09038	22.0
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235.07858	32.0
237.17	37.0
237.19395	22.0
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245.1635	25.0
246.15912	31.0
249.11089	22.0
252.09479	17.0
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254.10133	26.0
255.20981	20.0
258.18338	48.0
259.19656	16.0
262.13977	29.0
262.17722	18.0
264.20172	19.0
265.19931	21.0
266.07956	21.0
267.08566	13.0
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272.16617	18.0
273.10571	19.0
273.18271	25.0
277.07843	16.0
277.18927	21.0
279.06702	17.0
279.14993	17.0
281.12094	18.0
287.15137	20.0
288.20697	32.0
289.21338	19.0
291.15244	39.0
291.20242	26.0
293.14563	23.0
293.18732	20.0
293.20663	17.0
294.0723	29.0
296.2099	25.0
297.24152	19.0
299.20139	35.0
301.11462	31.0
301.19037	16.0
304.19492	23.0
309.11771	24.0
310.2037	35.0
319.21661	24.0
327.10071	20.0
328.2207	11.0
329.21744	45.0
331.0567	24.0
333.21176	45.0
339.23676	17.0
340.06537	20.0
343.15787	18.0
347.13074	14.0
351.15823	24.0
352.04865	27.0
356.17636	26.0
357.17743	32.0
357.23859	16.0
365.47379	17.0
367.1275	32.0
367.74353	24.0
368.1199	15.0
369.28424	31.0
372.25046	17.0
372.55362	36.0
377.28513	22.0
384.0983	22.0
389.28549	64.0
393.14862	18.0
395.29675	40.0
395.33032	19.0
397.23694	26.0
397.27731	11.0
398.20972	31.0
399.13	15.0
399.98849	22.0
401.29819	19.0
402.15958	36.0
405.25412	35.0
405.30972	17.0
405.37769	32.0
407.30005	48.0
408.28729	20.0
409.32623	21.0
412.2406	19.0
413.3295	32.0
415.15527	13.0
415.25662	27.0
416.27032	12.0
417.28381	25.0
420.30377	32.0
420.59064	16.0
423.28314	42.0
423.32507	29.0
424.29105	23.0
425.30334	132.0
425.33994	25.0
426.29642	30.0
426.95575	17.0
427.31781	25.0
430.66495	23.0
436.31128	46.0
437.31235	29.0
439.11053	28.0
439.26843	38.0
439.31219	43.0
439.65424	30.0
441.20932	23.0
441.29037	17.0
442.30438	32.0
443.3175	32.0
445.24329	20.0
448.29092	21.0
449.29102	12.0
450.76947	23.0
451.29056	49.0
451.33279	41.0
452.28317	38.0
452.32364	23.0
453.23798	29.0
453.29501	108.0
454.25757	19.0
454.30423	37.0
455.24915	26.0
455.28787	26.0
455.31454	23.0
457.31931	22.0
459.26559	25.0
460.31851	29.0
463.10797	15.0
465.7359	36.0
467.31113	170.0
468.28317	45.0
468.31744	50.0
469.16205	11.0
469.25171	38.0
469.28741	89.0
469.46353	12.0
470.29382	23.0
470.41257	13.0
471.25479	35.0
471.30255	33.0
472.35309	26.0
472.7554	23.0
473.32318	23.0
475.67743	29.0
476.31088	11.0
477.28741	30.0
477.7583	26.0
478.46768	21.0
479.26273	28.0
479.84583	14.0
483.27261	32.0
484.25742	30.0
484.31195	17.0
484.35043	23.0
484.7529	18.0
485.17004	42.0
485.2168	40.0
485.25854	41.0
485.30814	51.0
485.37051	39.0
486.18909	20.0
486.24734	31.0
486.29141	54.0
486.33344	30.0
487.23441	77.0
487.29834	152.0
488.30685	31.0
488.35229	26.0
489.22394	21.0
489.31534	86.0
489.61441	40.0
490.01538	17.0
490.28867	37.0
491.22736	33.0
491.32285	17.0
505.30814	22.0
556.17975	12.0
580.30273	15.0
583.39423	27.0
584.41998	19.0
585.04767	13.0
585.19812	18.0
617.46991	27.0
617.58551	11.0
633.38306	25.0
640.37164	15.0
659.2276	22.0
682.27454	21.0
849.52417	19.0
1477.4281	42.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JP
PEPMASS=489.299166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 62.0302; sirius atomic difference: 9C, 2H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JP
SCANS=3810
ADDUCT=[M+H]+
EXACTMASS=488.291865942637
FORMULA=N/A
SPLASH=splash10-0a4i-0931000000-a33dcc2e0b42bf146942
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.70396	1886.5
102.09143	2145.1
103.05407	13339.3
105.06986	227265.1
106.07325	10237.7
107.04915	22864.3
107.08548	246408.6
108.08889	12164.6
108.09217	1747.1
109.06473	39119.5
109.10114	19355.5
111.04403	6596.5
111.08037	7081.0
111.78005	1777.0
113.05975	2996.7
114.09132	7805.8
115.05032	3993.6
115.0542	52240.5
116.06186	4163.3
117.06982	275174.9
118.02015	2092.0
118.07313	14662.2
118.0772	3045.1
119.04929	2678.6
119.08551	83188.9
119.08977	4330.2
120.0889	4087.1
121.06474	59943.6
121.10112	26714.6
122.068	4199.0
122.10427	1826.4
123.04406	3161.2
123.08037	23089.0
123.11677	3525.7
124.08379	2060.4
125.05981	5143.4
125.09602	2643.1
128.06192	28184.4
129.06978	109574.4
130.07324	6268.3
130.07785	6977.5
131.08548	148086.4
131.81644	1854.8
132.08879	12331.1
132.09328	4398.8
132.10185	7554.9
133.06471	116889.0
133.10107	60728.0
134.06802	4716.5
134.07262	3969.4
134.10457	4882.2
135.08031	34936.9
135.11664	16852.3
136.08409	2534.7
137.05937	2273.6
137.09621	8953.6
141.0697	34331.9
141.07474	2179.8
142.07292	2244.5
142.07777	18336.3
143.08551	89750.7
144.08887	6046.8
144.09366	3713.6
145.06467	22193.1
145.10114	111766.4
146.10443	6245.1
146.10916	4609.2
146.1176	3790.6
147.08038	38110.7
147.11678	50771.7
147.12228	3731.3
148.08398	2565.1
148.12473	3303.8
149.05965	3312.2
149.09596	16216.4
149.13255	7321.9
151.07536	69234.5
151.11163	2207.4
152.07916	3761.1
153.06981	10462.8
154.07773	5359.7
154.88025	2711.9
155.08549	63074.9
156.09358	6739.9
157.06491	2659.6
157.1012	111202.4
158.07269	3857.2
158.10431	5527.3
158.10963	4279.6
159.08043	37211.3
159.11684	66244.5
160.08322	2224.4
160.08905	2771.2
160.11967	4831.0
160.12527	4123.7
161.09604	37669.9
161.13254	48092.2
162.22942	1755.9
163.07541	3705.5
163.11159	17759.6
163.14821	2290.9
165.07005	4582.9
165.09109	3842.9
166.07785	4689.1
166.12241	2600.2
167.0856	26863.0
168.09337	5224.7
169.0657	2242.4
169.1012	63186.2
170.07326	2601.0
170.10367	2760.3
171.08044	19050.9
171.11684	61950.3
172.11937	2407.7
173.09615	30561.3
173.13266	28437.5
173.97392	2069.6
174.10461	3209.8
174.14066	17177.8
175.07553	4212.5
175.11185	24011.5
175.14827	5395.2
177.09109	10091.5
177.1273	6285.2
179.08562	15680.3
180.09337	5145.8
180.13712	1662.9
181.10112	53925.3
182.10878	7351.0
183.08005	9202.6
183.11684	57995.5
184.08803	3292.2
184.11917	2403.3
184.12477	5899.3
184.1326	3950.0
185.09612	22240.0
185.13234	51959.8
185.1403	3229.7
186.09955	2996.8
187.07536	2469.0
187.11174	25925.2
187.14816	29672.4
188.15071	2436.2
189.09087	6634.9
189.12723	7472.7
191.08531	4855.3
191.10693	6044.6
192.0932	3469.7
193.10126	24570.5
194.10962	3657.7
195.08049	5055.0
195.11679	49867.4
196.12535	9569.3
197.09628	17169.5
197.13243	64496.0
198.14104	17840.5
199.11165	23671.8
199.14815	32116.8
200.15608	4298.4
201.09096	5330.2
201.12715	13177.4
201.16385	9564.1
202.14349	12721.2
203.0864	1818.4
203.10645	6680.4
203.14345	7950.4
204.09338	2228.2
205.10075	12763.1
205.12242	2109.4
206.10869	3974.1
207.11681	35624.6
208.12451	6628.2
209.09599	10969.5
209.1324	47063.0
210.1396	5692.4
211.11182	13338.2
211.14816	41314.2
212.15555	5960.1
213.12724	22022.6
213.16359	28497.6
215.10693	4120.4
215.14337	16439.8
216.15945	5781.5
217.10141	8563.9
217.12247	7740.5
218.10968	4716.7
219.117	22037.1
220.12373	1701.8
221.09613	4443.0
221.13255	40553.0
222.13878	4521.7
223.11162	10343.8
223.14821	35015.4
224.15639	9309.5
225.12744	19369.1
225.164	13684.8
225.68774	1925.4
226.1714	3284.1
227.10681	5168.5
227.14322	16725.3
227.17957	3289.8
229.1015	2529.9
229.15858	16914.9
230.10817	2107.5
231.11716	12922.2
231.42645	1985.9
232.12448	4111.2
233.13251	32461.9
234.1387	5638.7
235.11209	5065.4
235.14807	39205.1
236.15508	6668.8
237.1279	11082.6
237.16379	31184.0
238.17097	5442.4
239.10713	2282.9
239.1431	13870.3
239.17946	8475.9
241.12224	5561.9
241.15874	7831.7
242.16626	2802.4
243.11742	9150.2
243.13792	5661.6
243.17421	2381.6
245.13237	16793.1
246.14043	4745.8
247.11163	4664.4
247.14804	28317.4
248.15524	6893.8
249.12733	10774.4
249.16399	24680.6
250.13522	2340.3
250.17184	9869.3
251.10657	2698.0
251.14288	16389.5
251.17955	17357.7
252.18445	3476.4
253.1225	5646.5
253.15889	8459.5
253.19579	4426.7
254.16667	2378.5
255.13828	5329.7
255.17422	10389.9
257.13184	9385.8
257.1535	7227.5
258.1391	3275.1
259.14807	19349.3
260.15585	4170.6
261.12762	5726.3
261.16367	20738.0
262.16895	3089.2
263.10745	2520.9
263.14203	9394.8
263.17929	18652.8
264.18622	3605.6
265.12247	3623.4
265.15814	8832.2
265.19556	6400.2
267.13705	3752.5
267.17401	10100.3
267.25443	1904.2
268.18192	2619.5
269.15387	4963.2
269.19034	4195.1
271.14777	12978.5
273.16357	17425.7
274.1712	6010.1
275.14304	6994.5
275.17883	16458.4
276.18726	25067.3
277.15942	8767.5
277.19498	28624.5
278.20148	2999.9
279.13815	5215.7
279.17429	13230.1
280.18195	6909.0
281.13388	2560.7
281.15347	2841.7
281.18964	6290.7
283.14728	3760.5
283.16949	4218.8
284.15436	1921.4
285.16412	7614.1
285.18436	2993.2
286.134	2056.1
286.1705	2711.8
287.14307	4234.3
287.17935	15869.5
288.18488	4351.4
289.15863	12024.2
289.19449	11254.7
290.19977	4141.1
291.13916	2964.2
291.17438	11116.7
291.2103	31210.8
292.2146	4431.1
293.15399	3366.8
293.19006	6762.1
294.19623	4608.2
295.1467	3085.6
295.16998	4988.8
297.16425	5566.9
297.18518	23498.9
298.17172	2658.6
298.1886	3816.4
299.17963	10035.2
299.20068	2863.1
300.14786	2504.0
300.18582	2474.5
301.15924	5585.6
301.19501	11697.8
302.203	7101.4
303.17474	5750.7
303.21094	6558.6
305.18979	12112.9
306.1962	2320.6
307.16922	2079.6
307.20563	5500.6
309.16479	2993.8
309.18521	5876.5
311.17947	6303.7
311.20105	5216.9
313.15762	2561.8
313.1947	8166.2
314.198	2457.0
315.17429	6168.8
315.19342	2197.8
315.21136	7187.4
316.1803	3341.9
317.19043	5778.0
317.22601	3516.5
319.20523	14133.6
320.21341	163134.2
321.18536	2366.0
321.21704	26472.0
323.20035	6935.4
327.17416	3764.7
327.21036	4168.2
328.21722	2965.7
329.19043	4786.7
329.22629	7222.1
331.20563	8324.3
332.20947	3515.8
333.18518	4707.8
333.22171	5388.1
335.2001	5608.9
335.23691	4042.1
336.2084	6030.9
336.27472	2085.3
337.21616	5289.9
338.22354	4485.9
339.21106	2332.8
341.19064	2704.3
341.2095	3736.2
341.22723	4403.0
343.16974	2853.9
343.20612	5411.2
343.24258	4189.3
345.22153	5780.7
346.22906	2473.1
347.2009	6635.2
347.23645	3709.9
349.21506	14803.9
351.23215	2443.5
353.2287	3242.4
354.23526	3033.8
355.20633	2427.4
357.22214	5870.9
358.22614	1933.3
359.20062	3427.7
359.23715	5148.8
361.21564	2176.6
361.25214	2758.7
362.22467	6666.0
363.2316	7222.3
364.23895	3424.4
367.22589	2651.5
369.22076	5715.6
371.19925	2512.0
371.23773	7127.0
372.24197	4529.5
373.21686	5912.9
373.25223	2220.3
375.23129	9295.3
383.23685	3404.7
385.21573	2746.0
387.23233	7292.5
388.23987	4370.9
389.24698	8023.0
390.25436	4615.4
391.22824	2449.0
399.26819	5220.3
405.24194	2734.2
409.2532	4560.0
411.2326	3615.3
413.24728	3707.4
415.26187	2702.6
416.27994	2563.2
425.2485	3214.4
425.28448	14800.0
426.28757	3075.4
427.26324	10452.0
428.26736	2898.6
431.25851	2653.6
434.29059	3646.9
435.26825	5578.4
443.2937	16627.5
444.29681	4094.1
445.27441	5737.7
447.34686	3908.5
450.13846	2248.5
452.30197	5814.4
453.27811	30926.2
453.30551	3610.9
454.28232	8350.4
470.30917	2739.9
471.28931	82016.5
472.2919	17371.1
488.32468	3664.0
489.29962	45422.9
489.33514	4290.2
490.30359	9749.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JQ
PEPMASS=490.316771
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 63.0478; sirius atomic difference: 9C, 3H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JQ
SCANS=3811
ADDUCT=[M+H]+
EXACTMASS=489.309470690164
FORMULA=N/A
SPLASH=splash10-052f-1976200000-4624175e7c221bd2acb3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05437	24955.7
81.06995	86340.0
83.04911	9522.6
83.08566	19222.5
85.06467	10136.4
91.05407	24084.1
93.06982	93871.7
93.07571	4478.1
95.0491	19100.8
95.08543	130816.4
97.06483	7219.6
97.10105	7355.3
98.79521	2510.2
99.04404	18728.2
99.08015	8721.7
101.05949	5666.7
105.06973	55616.1
107.0491	5982.5
107.08544	84663.8
109.06472	22378.0
109.09346	5485.2
109.10106	99129.5
111.04395	4365.1
111.08046	5591.5
111.11665	11411.4
113.0599	2887.3
114.61088	3246.1
115.05447	2709.3
115.07529	55355.7
117.07008	14167.5
119.08542	64744.5
121.06464	60973.7
121.10096	58781.6
123.08035	21518.8
123.11665	106064.9
125.05954	6335.1
125.09595	6148.3
127.07431	5220.1
128.06232	4794.7
129.05475	2753.2
129.06967	15549.7
129.09093	3733.2
131.07034	3890.5
131.08543	76024.8
133.06482	7930.4
133.10107	42646.8
135.04436	3253.2
135.08031	13000.9
135.11661	54046.0
136.07538	5890.6
137.05954	6924.2
137.09602	9539.1
137.13245	32633.7
138.09119	26837.1
139.07516	5996.3
141.05521	2779.1
141.06976	10750.7
141.09059	20924.1
142.07837	2740.0
143.07014	4015.1
143.08539	46552.3
145.06482	6344.7
145.10103	97564.7
147.04419	5166.1
147.08035	17109.5
147.11646	41538.0
149.05963	38814.2
149.0959	16289.6
149.13243	69900.1
150.09103	3236.1
150.52969	2616.2
151.07539	25131.3
151.11122	3749.0
151.14763	13870.4
153.09073	31285.0
153.1277	3968.0
155.08533	47159.3
155.10573	6075.8
157.06485	7078.8
157.08781	2544.5
157.10106	49014.5
159.08038	14862.2
159.11676	38985.3
161.06007	6163.6
161.09541	16435.6
161.13248	28296.5
163.07535	11926.0
163.11143	7758.1
163.14789	25653.5
165.07034	4797.5
165.09129	8708.7
165.12779	4061.4
167.07117	4582.8
167.08513	21083.3
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475.35062	3001.4
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490.1908	2761.4
490.24045	19252.2
490.2981	16097.8
END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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1892.18616	208.0
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BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-qTof
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000004JS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JS
SCANS=3813
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EXACTMASS=492.27306644
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SPLASH=splash10-0002-0942200000-1bc131c87d0b28f457fb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05966	4286.5
104.74937	1422.9
105.06973	4207.2
107.08556	6189.9
109.06481	3077.7
109.10127	7456.8
111.08043	6642.9
113.05968	4307.6
113.09225	2892.9
113.09608	46320.1
115.76826	1585.2
117.06977	1434.4
118.62369	1562.5
119.0854	5063.8
120.3629	1402.1
121.06494	1852.7
121.10126	8226.4
123.0804	9634.0
123.11665	4024.0
125.09618	26597.8
126.09945	1888.3
131.08557	7018.4
133.10109	4535.2
135.08052	3068.9
137.09615	3432.3
138.33975	1600.9
139.0753	4584.5
139.11182	5979.7
141.09117	9639.5
143.08572	2604.0
145.1013	9620.1
147.11678	3273.8
149.09604	2471.4
151.07513	2013.4
153.09091	4707.1
155.10664	5194.3
157.10103	6037.7
159.11705	7193.9
161.09604	2522.0
161.13248	2712.1
163.11201	3530.7
165.09111	6586.7
165.1273	1843.5
167.1066	1475.8
169.10132	2641.1
169.12253	2774.2
171.11687	6189.3
172.09673	8395.5
173.10081	2735.0
173.13222	4033.6
174.1015	1815.0
175.11151	4454.2
176.99208	3774.0
177.12737	2851.3
179.10643	1762.8
180.17113	1553.4
181.10127	3079.7
183.10185	6783.9
183.11685	11529.3
185.09564	2041.8
185.13249	8913.5
187.11195	2887.4
187.14787	3717.9
189.12737	1988.0
191.10649	2196.1
193.10094	2468.1
193.12207	2674.9
195.00293	119672.8
195.01231	2613.0
195.11679	6332.3
195.26711	1276.2
196.00642	2906.9
197.13231	12864.3
197.42796	1408.0
199.14827	5460.9
201.12706	2560.6
203.14328	2083.1
204.41179	1562.6
205.12222	1492.7
207.11685	3316.8
209.13249	6976.8
211.11172	7833.8
211.14832	6557.5
211.95097	1674.5
213.12733	3612.0
213.16379	3920.6
217.12202	1817.1
219.11667	1676.0
221.13235	6317.7
223.14856	7901.7
225.12762	2202.0
225.16364	5807.5
227.14314	1781.3
231.11792	1594.4
231.17461	1950.1
233.13205	2000.2
233.15289	1580.8
234.14053	1599.8
235.14825	7106.8
236.15411	1498.2
237.12733	2422.1
237.16403	9435.6
239.14319	2178.1
239.17882	3562.6
241.15895	3479.3
243.17418	2235.6
243.23183	2971.6
246.14064	1573.1
247.14819	5877.6
249.16371	9474.5
251.1425	3089.8
251.17932	5681.9
253.15906	3997.7
255.17462	3417.7
257.18964	2379.2
259.14832	2262.6
261.16357	5307.5
263.14337	3588.0
263.17947	3893.9
265.15894	5006.4
267.17426	3736.9
267.20981	1980.8
269.1904	2691.8
273.16443	2375.1
275.17957	3132.4
277.15808	4053.3
277.19492	4556.9
279.17416	5509.5
279.21078	4223.1
280.1785	1381.9
280.21585	1527.7
287.17953	3464.1
289.19504	5638.3
291.17328	2466.5
291.21103	3381.5
293.19046	2458.0
293.22604	3891.5
295.20566	2657.0
299.17896	2006.2
299.2583	37571.4
300.26166	3397.5
301.19498	3213.4
305.18924	2145.2
305.22653	4062.1
307.20541	3701.6
307.24182	1624.3
309.22229	1842.5
313.17957	1967.3
315.21091	4675.5
317.18976	6578.9
317.22678	2082.4
319.20535	4028.5
321.2218	3025.5
331.20554	3593.6
333.22195	7367.3
334.22534	2307.3
335.23734	3182.0
337.21417	1676.4
345.25839	1478.4
347.23663	3395.6
361.25266	2504.5
363.23318	1735.0
363.26822	2048.0
365.2099	3062.4
365.24725	1797.1
367.2612	1589.7
371.23813	1927.6
373.25223	6247.2
386.05759	1419.3
386.35333	3125.8
387.26849	2776.9
389.24814	3614.5
391.26315	15481.6
392.26691	3975.1
405.2778	5043.9
412.99945	1679.7
417.27771	2695.6
419.29678	1702.3
421.27301	1904.2
422.27948	1588.5
432.48074	1508.3
437.30533	2101.7
443.29422	6326.7
446.38742	1637.5
449.30566	2700.4
461.30576	8526.4
462.30875	2537.0
475.32129	7789.6
476.32092	1817.7
493.25449	12977.7
493.33112	41516.7
494.25513	1872.0
494.33441	10898.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JW
PEPMASS=495.295503
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 68.0265; sirius atomic difference: 4C, 4H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JW
SCANS=3817
ADDUCT=[M+H]+
EXACTMASS=494.288203244535
FORMULA=N/A
SPLASH=splash10-000x-0930000000-60ff158281f252ecb79f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05426	2525.0
105.06998	40058.6
105.10368	1555.2
106.0732	1822.8
107.04924	12154.3
107.08558	29549.3
108.05226	1839.6
108.08873	1747.8
108.79305	1674.2
109.06486	5207.2
109.10146	8282.8
111.04409	5113.4
111.08041	13196.1
113.02345	7347.8
113.05967	6807.8
115.03906	7372.5
117.06984	20278.0
119.08564	34350.2
120.08086	1823.0
120.08871	1855.3
121.06484	38399.7
121.10121	10976.3
122.06793	1674.0
123.04417	16099.5
123.08051	13044.7
125.05984	4338.3
127.37928	1391.5
128.062	1950.9
128.10706	3420.4
128.82391	1504.8
129.05463	3896.8
129.06992	20570.6
130.38641	1637.9
131.04916	4577.2
131.08563	47248.6
132.08893	2840.8
133.06487	6839.8
133.10121	29877.0
135.08051	20746.4
135.11687	5671.0
136.08371	1487.1
137.05992	7437.2
137.09618	8899.7
139.03918	3930.9
139.07535	9588.1
141.0547	49697.3
141.0699	10841.1
141.09103	1608.2
142.05789	1662.8
142.07826	1887.3
143.0703	3408.6
143.08568	40454.7
144.08885	3363.3
145.06476	6990.7
145.10127	33417.4
146.105	2254.6
147.08054	24378.2
147.117	10499.6
149.05984	13917.9
149.09645	11761.8
151.07515	7659.5
151.11198	4161.6
155.07033	13765.5
155.08559	18240.0
157.04962	4309.2
157.10138	37640.2
158.10474	3224.5
159.06549	13480.9
159.08055	5913.4
159.117	33529.0
161.09612	6132.1
161.13263	3385.8
163.07541	15603.5
163.10612	1732.2
163.11177	10135.7
165.05473	6815.8
165.09157	10961.6
167.07039	45341.7
167.08569	5176.4
168.07346	2211.7
169.1015	26762.6
171.08002	2047.8
171.11699	26266.9
172.12006	2980.6
173.08098	6138.9
173.09619	6965.4
173.13266	36134.0
174.13567	3536.6
175.07526	9036.4
175.11162	6826.1
175.14841	3845.0
177.1277	2697.3
177.78722	1704.2
179.08586	1742.8
181.04976	1539.5
181.08597	18642.3
181.1013	18161.5
183.06549	3342.0
183.10266	2262.5
183.11693	40468.3
184.11972	2078.9
185.0809	17038.4
185.13257	35926.3
186.13615	3231.0
187.11224	4723.9
187.14821	5668.6
189.12735	4108.1
191.07039	7327.6
191.10667	2287.7
191.2356	1555.0
193.08621	30096.2
193.10049	7751.7
194.08925	2535.6
195.11691	16634.4
197.13252	29703.2
198.13577	2519.2
199.09656	25348.3
199.11179	5262.9
199.13895	3560.8
199.14821	62393.3
200.15131	4069.8
201.12761	9956.6
201.16386	3987.8
203.09187	1678.3
203.10594	2100.2
203.14304	1767.8
205.08621	2107.9
205.10132	3325.9
207.10214	2117.3
207.11696	9574.3
209.08099	8957.3
209.13277	16304.8
211.09663	64531.6
211.11185	3233.1
211.14821	5844.1
212.10004	6080.6
213.12767	5917.0
213.16437	11340.7
215.14334	19274.7
215.17987	4455.8
217.15894	28394.2
218.16203	3287.1
219.11697	3855.4
221.13315	9630.7
223.14862	13405.9
225.12782	5135.6
225.164	29925.1
225.42645	1504.8
226.16701	2820.6
226.19104	2312.8
227.09155	8629.8
227.14299	4593.3
227.17911	3174.2
229.10741	6054.6
231.17424	7930.2
233.13257	4484.5
235.14835	9814.3
237.1275	1724.3
237.16382	7723.1
239.14343	6195.5
239.17998	7291.9
240.14645	1714.1
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241.19536	4158.9
243.17447	43688.0
244.17792	2951.6
245.11642	2101.7
247.14839	5062.0
249.16452	12262.6
251.14308	2246.4
251.17931	14180.2
253.15959	5263.0
255.13803	2793.4
257.19031	5782.6
259.14783	1633.1
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261.16357	2563.2
261.18552	6099.3
263.17984	2792.3
265.15839	1864.8
265.19543	6946.4
267.13766	3371.1
267.17453	10440.0
269.19006	15636.4
273.16422	2221.3
275.1279	2034.5
275.17975	4692.8
277.14438	2217.4
277.19501	5653.1
279.17502	2970.7
281.15274	2584.6
283.20578	6974.6
285.14859	3554.0
285.18542	5375.3
287.16464	2071.3
287.20087	4236.6
289.15982	2059.2
293.15332	2673.6
293.19046	3927.3
295.20575	4741.1
301.19522	4230.7
303.15961	2670.5
305.19067	2431.0
309.22131	2970.8
311.20059	3541.3
313.21704	3369.1
317.17523	2383.5
319.2052	2748.8
321.16989	6355.6
327.21161	2266.7
333.16968	2112.0
339.17969	1782.0
353.24979	2284.0
361.21725	2866.2
363.23233	2496.1
379.22632	4716.1
387.23245	2689.4
397.23801	7497.6
405.24454	3673.0
415.2475	8745.9
423.25339	12160.9
433.25916	4123.2
441.2637	19731.6
442.26819	3489.7
447.34818	2458.7
459.27487	11262.8
477.28564	4346.3
495.25629	4835.8
495.29041	3304.3
524.53052	1774.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JX
PEPMASS=496.291123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 69.0221; sirius atomic difference: 3C, 3H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JX
SCANS=3818
ADDUCT=[M+H]+
EXACTMASS=495.283822505363
FORMULA=N/A
SPLASH=splash10-0kx4-1669300000-1ec5466250d5b4cc1e4f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.05479	8528.5
57.07048	3512.6
58.91046	2179.3
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61.36022	2253.2
63.55179	1976.3
65.67876	2100.7
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67.19614	1829.7
69.03387	9099.2
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69.87412	2088.4
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71.04947	22664.3
73.06519	7129.8
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81.07013	15958.9
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85.06497	6640.2
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91.05431	3108.9
91.88751	4493.0
93.06996	12557.1
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95.92411	2435.8
97.06501	9152.9
97.10144	2954.0
99.04421	53331.1
99.0808	3840.0
100.04758	4603.8
103.54532	2172.9
105.07012	21339.3
107.04937	3558.1
107.08565	25922.3
109.06496	5927.6
109.10139	17878.5
110.07158	2948.0
111.0807	5277.8
111.87163	2279.0
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115.03944	3411.6
115.07555	3464.7
117.07014	2578.1
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121.06496	7663.5
121.10149	53264.5
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123.08074	10646.6
123.11713	16666.0
125.06016	3374.6
125.0967	4235.5
126.09162	2945.7
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131.08601	14443.3
133.06516	5694.9
133.10158	32096.0
134.10481	2851.2
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135.11714	16257.8
136.08398	2546.8
137.06017	5788.8
137.09651	9558.6
137.13278	2563.5
139.0759	13051.4
143.08632	12550.6
145.06519	3570.5
145.1015	29775.6
146.10504	2904.3
147.08069	12180.9
147.11723	32285.3
148.08437	3509.4
148.12035	3531.1
149.09639	83072.7
149.1326	2908.7
150.10001	8708.3
150.97839	2227.7
151.07584	9637.0
151.11192	35975.1
151.97318	2332.8
153.09131	4945.8
154.09451	3256.9
155.08582	4962.3
157.10155	22739.1
158.10458	3316.1
159.08063	8760.9
159.11707	35515.2
160.12062	3346.4
161.05991	10119.6
161.09633	19085.2
161.13261	13801.8
163.07565	10968.1
163.1118	14515.0
165.09125	8783.6
165.12801	5331.2
166.0862	2945.2
167.10683	4190.1
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169.10158	16871.1
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171.08081	6735.7
171.11713	26174.2
172.12054	3496.4
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174.09982	4609.7
175.07578	5178.4
175.11208	31284.2
177.09131	11297.0
177.12775	7620.3
179.10712	6043.7
180.10229	32834.7
181.08627	5764.1
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183.11728	24393.2
184.12091	4106.5
185.09683	8598.9
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186.13583	3960.6
187.07559	3398.6
187.11221	33846.0
187.1487	5886.2
188.11574	4339.5
189.09151	12733.3
189.12781	23973.3
190.13126	4300.9
191.09854	3925.2
191.10715	64623.6
191.11528	4548.1
192.11066	7111.3
193.0863	2902.9
193.123	18639.8
194.08537	2443.3
194.12648	4557.9
195.10233	3817.0
195.11745	12534.9
197.09641	4176.9
197.13309	15167.8
198.13626	2943.5
199.11234	13403.3
199.14864	11458.3
200.11612	3126.0
201.09117	4383.9
201.12799	10481.6
201.16428	4135.5
203.10732	17258.2
203.14359	3690.2
204.11069	3417.0
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206.08142	4663.7
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207.10219	5937.6
207.11731	7717.5
207.13852	5250.1
209.09615	3474.1
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209.13266	20572.5
210.13547	4094.0
211.11232	22217.9
211.14867	12689.1
212.15202	2865.8
213.0912	8081.3
213.12788	18379.0
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214.13118	3693.5
215.10707	30822.9
215.14331	5109.7
216.11049	3158.8
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221.13284	15065.8
223.11209	9287.0
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225.09142	5383.6
225.12756	29585.3
225.16396	12278.4
226.16747	2642.4
227.10672	13070.9
227.14336	17094.8
227.17979	5293.2
229.08617	4971.4
229.12219	13725.7
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230.12584	5958.6
231.10182	6674.4
231.13828	10781.4
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233.11751	22705.7
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234.12047	5156.4
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237.12746	18472.0
237.16405	14646.2
238.13106	3163.1
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243.17442	3827.6
244.1424	3691.5
245.11765	3795.6
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248.15643	2886.3
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251.18005	8503.0
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355.22729	100970.4
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361.2171	35920.4
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365.21152	81186.3
366.21423	19537.2
367.19046	9296.6
367.2168	4245.1
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369.17047	34786.5
370.17355	8246.7
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371.22247	5320.8
372.20425	3191.4
373.1633	4752.1
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374.24152	5844.9
375.18079	9686.3
376.18478	4607.8
379.2272	51314.1
380.23044	17061.4
381.20767	4878.1
381.24185	10508.5
382.24594	4104.7
383.1965	5670.1
383.22205	220386.6
383.24765	5438.4
384.22574	63294.4
385.20349	5230.7
385.22894	6834.6
389.21082	18774.0
390.21399	5825.9
397.23776	86412.9
398.24142	24722.5
399.25259	9601.2
401.23276	122904.8
402.23636	35696.5
402.69174	2765.4
403.24011	3957.8
407.22211	67808.3
408.22562	17490.5
415.24829	83762.5
416.25174	27775.6
417.25949	5008.3
425.2327	134589.3
426.23615	43225.3
427.23795	5060.8
434.60522	2628.8
443.24329	144725.4
444.24707	58427.9
445.24899	7520.5
461.25388	30830.0
462.25824	14030.5
462.47403	2759.0
474.92691	2813.2
479.26529	9266.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JY
PEPMASS=496.291274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 69.0223) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JY
SCANS=3819
ADDUCT=[M+H]+
EXACTMASS=495.283973976722
FORMULA=N/A
SPLASH=splash10-0561-3579200000-cf00154d8915780ca8eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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51.14941	916.6
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85.06502	11389.6
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100.50658	1201.9
105.07007	3942.5
107.08561	5610.9
109.06499	1807.6
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119.08569	3178.5
121.06495	1330.8
123.08066	2486.3
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131.08577	2015.6
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275.17917	3834.7
276.18332	1292.7
277.15906	1678.1
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280.17792	1522.7
281.19073	8701.0
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283.2066	6429.8
287.18045	5758.5
288.18317	1799.0
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289.19516	3372.9
291.1749	2220.2
293.19022	4094.1
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298.17264	2761.2
301.19586	1889.6
303.17538	1741.1
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304.2146	1863.5
305.18982	7608.4
306.19391	2579.8
307.20584	1897.9
313.19565	14682.3
314.19904	4135.7
319.20593	3036.3
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331.18594	2564.9
331.20602	55382.4
332.20987	14478.5
333.21173	2755.9
349.21683	58462.1
350.22021	16456.5
351.22427	1304.4
356.22287	9642.0
358.23874	6623.6
359.24216	1835.6
367.22781	12325.6
368.23035	4838.4
374.23346	1650.1
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406.23792	11349.2
407.24127	5639.8
424.24908	15486.5
425.2507	4935.7
442.25967	12003.9
443.26212	3479.3
452.18204	1386.1
460.26892	1850.8
492.87552	1285.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004JZ
PEPMASS=497.325737
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 70.0567; sirius atomic difference: 8C, 6H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004JZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004JZ
SCANS=3820
ADDUCT=[M+H]+
EXACTMASS=496.31843700958
FORMULA=N/A
SPLASH=splash10-05mk-0951200000-95b50bb47bb84f50f7f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.06636	3489.6
105.06985	58245.7
106.07314	2575.3
107.04905	4637.6
107.08546	72390.8
108.08891	2620.6
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110.10435	2194.9
111.04402	2048.0
111.0803	4503.4
113.05956	8350.1
117.06988	12856.0
119.08552	68664.4
120.08876	4673.3
121.0648	19005.3
121.10107	46278.4
122.10454	3932.0
123.08047	10033.1
123.11663	9614.1
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125.09612	5600.2
126.49969	1638.5
127.03888	3672.4
127.07521	9098.4
129.05426	1687.8
129.06995	13891.9
131.08542	38880.0
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133.06471	5804.3
133.10104	54771.1
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135.08029	16470.2
135.11667	27936.2
136.12032	1858.1
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137.09613	16871.3
137.13231	2499.3
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139.07501	3963.1
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141.09096	3796.4
143.07014	10924.7
143.08542	28159.7
145.06451	3944.3
145.10109	64767.0
146.10437	4868.6
147.08041	6828.7
147.11674	73394.7
148.12029	4634.9
149.09578	8737.8
149.13246	16084.9
151.07555	8365.8
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153.06956	1971.2
153.0909	9315.7
155.07007	6647.1
155.08546	22233.7
155.10667	2386.2
157.10118	46345.2
159.08043	3305.1
159.11679	52687.9
160.12044	4026.9
161.09618	24592.4
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163.14812	4106.5
165.09102	16853.9
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167.06981	1587.5
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169.08594	23477.3
169.10101	29174.5
171.08023	4095.1
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173.09616	7549.0
173.13249	36723.2
174.13579	2404.1
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175.14804	6748.4
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183.11667	46436.6
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189.09071	8356.8
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193.10088	8041.2
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195.11674	37878.3
196.12044	3177.7
197.09616	2426.6
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198.1355	2712.3
199.09627	10355.6
199.11139	5991.0
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200.15111	2387.3
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203.14313	4784.5
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239.17937	56303.3
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409.23813	6326.4
410.24554	3113.7
415.30029	3808.4
417.31476	7074.3
423.25311	5792.8
423.28946	3497.1
427.24548	2476.3
435.32526	8510.0
441.26343	3910.7
443.29364	21375.1
444.29678	3591.8
447.34647	2997.4
453.33282	2266.0
461.30481	38957.1
462.30798	6473.2
479.31552	119526.7
480.31876	27157.6
497.32602	114428.9
498.32928	26836.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004K0
PEPMASS=498.260583
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 70.9916) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004K0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004K0
SCANS=3821
ADDUCT=[M+H]+
EXACTMASS=497.25328303
FORMULA=N/A
SPLASH=splash10-0002-0555930000-54d519d7625c27b921a6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004K1
PEPMASS=498.287595
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 71.0186; sirius atomic difference: 1C, 1H, 3N, 1O; buddy atomic difference: 3C, 5H, 1N, -1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004K1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004K1
SCANS=3822
ADDUCT=[M+H]+
EXACTMASS=497.28029482
FORMULA=N/A
SPLASH=splash10-01ta-0554910000-9507dce1aa626452088c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1077.4801	26.0
1396.08215	26.0
1513.25781	34.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004K2
PEPMASS=499.304138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 72.0351; sirius atomic difference: 7C, 4H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004K2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004K2
SCANS=3823
ADDUCT=[M+H]+
EXACTMASS=498.29683818
FORMULA=N/A
SPLASH=splash10-0fy9-0593510000-f725a392a9cf788f794e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004K3
PEPMASS=501.319855
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=20.0264
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 74.0509; sirius atomic difference: 7C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004K3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004K3
SCANS=3824
ADDUCT=[M+H]+
EXACTMASS=500.31255474
FORMULA=N/A
SPLASH=splash10-0uei-0593510000-7071a61241b11801d5d7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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506.30585	86.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004K4
PEPMASS=501.326136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 74.0571; sirius atomic difference: 1C, 6H, 4N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004K4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004K4
SCANS=3825
ADDUCT=[M+H]+
EXACTMASS=500.318835552484
FORMULA=N/A
SPLASH=splash10-001i-0941100000-d4ddd3ded9234c290ad4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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238.1315	13406.1
239.14328	31215.1
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241.1218	22591.2
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243.11697	12754.7
243.13785	134422.0
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249.1272	30135.6
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288.21429	8952.9
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366.22791	12131.5
366.26385	64743.8
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377.24774	9671.5
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383.2619	31893.3
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386.25336	66334.4
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447.34628	9748.4
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456.29224	40714.6
456.79263	41670.9
457.29434	34296.8
462.28265	11355.1
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465.80371	43974.3
466.29971	32612.5
466.80093	10911.0
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475.30505	31717.4
480.29691	32288.5
482.31058	13919.2
483.31689	77223.3
483.81589	56940.0
484.3114	25200.3
490.31564	28791.4
491.31824	14503.9
492.32965	127887.1
492.82275	33239.7
493.33417	27250.6
498.30469	21556.8
501.32547	27235.9
502.31354	16120.4
508.3273	26238.3
510.34253	112595.2
511.3461	45562.0
520.32837	17162.4
523.31854	10165.2
528.35376	68876.8
529.35486	25684.0
538.33295	68708.4
539.33789	12208.0
540.35126	13982.8
546.33984	41065.6
546.37848	10337.0
548.35846	10557.6
556.34937	32025.5
557.36237	12234.3
564.34753	38169.1
564.38843	16769.7
565.35114	15081.6
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574.37115	14192.1
576.37677	9613.2
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586.79114	9003.3
592.38684	10493.0
600.38953	11242.9
604.38477	14496.1
612.38971	10479.5
622.3938	15779.4
632.40405	10429.5
634.4212	10052.0
652.43304	11687.8
670.44629	38434.8
671.44489	17433.3
688.45685	74395.2
689.45911	30014.8
695.41504	9996.9
700.45404	10719.0
706.46692	129894.1
707.46863	58747.1
708.47156	16070.7
718.46527	17446.3
719.46716	12699.6
724.47687	136485.3
725.48071	60586.6
726.48645	20046.1
734.46582	10871.3
736.47931	18627.2
740.95593	11680.3
742.49084	44613.5
743.49115	18867.2
775.97107	11076.1
799.49146	11705.8
816.51733	15970.3
818.50922	11114.6
825.50165	10823.1
834.52386	11892.2
835.53339	13177.0
848.56	11827.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004K5
PEPMASS=501.327235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 74.0582; sirius atomic difference: 1C, 6H, 4N); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004K5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004K5
SCANS=3826
ADDUCT=[M+H]+
EXACTMASS=500.319935469304
FORMULA=N/A
SPLASH=splash10-0w30-0931000000-6c3207a20dcd1daf3ffb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.07564	60004.9
101.07897	13201.0
103.05415	1661.7
105.06979	26044.9
106.99756	1564.1
107.04905	20983.6
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108.05217	2126.2
109.06479	9248.4
109.10107	4889.3
111.08026	3550.8
112.07547	2776.8
114.09131	60455.4
115.05421	2541.7
115.07523	4551.6
115.09471	3701.3
116.83277	1786.6
117.06977	28760.2
118.06493	3537.5
118.07312	2303.5
118.65974	1430.2
119.04902	6886.4
119.08543	28609.5
120.08892	1508.0
121.06476	10326.2
121.10107	11002.2
122.09627	2582.4
123.08028	7820.9
124.04291	1496.3
126.01714	1426.8
129.06979	13312.1
129.46127	1499.1
131.04907	8625.0
131.08545	30090.0
132.10184	57954.6
133.06459	16434.7
133.10101	16430.1
133.10527	2906.7
134.09625	1700.4
134.10437	1656.5
135.08034	7394.1
135.11661	2959.7
136.07536	2917.5
137.09573	2550.7
139.07507	3736.4
141.06976	6304.2
142.07776	1950.7
142.08617	2278.8
143.08551	14540.6
145.06477	21956.3
145.10103	21302.4
146.06816	2687.9
146.1042	2418.2
147.08046	16013.8
147.11662	11833.1
148.08356	1804.3
149.05963	2112.9
149.09608	8564.0
149.13255	1826.1
149.60442	1918.2
151.07539	1810.0
153.06979	1861.5
153.09094	1484.4
155.08545	10312.4
157.0648	7757.7
157.10114	20446.0
157.31612	1866.4
158.10457	1697.1
159.08061	12425.9
159.11678	14344.7
160.1196	1996.1
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162.09128	4005.3
163.11183	1849.5
164.10719	1724.0
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165.091	3502.6
165.12718	6066.1
166.12274	1762.5
167.0854	5431.5
169.06459	2338.2
169.1012	12622.7
171.08017	9160.3
171.11105	1608.1
171.11687	14884.9
173.09596	6323.3
173.1322	8803.8
175.07562	2101.3
175.1116	4743.4
179.08562	5218.8
181.1011	11497.7
182.15387	19207.9
183.08057	6316.3
183.11659	11277.0
183.15736	3436.5
184.11984	2044.3
185.09612	12350.9
185.13226	9370.4
186.09924	2336.2
187.11174	5088.0
187.14778	3590.4
190.15849	3550.4
191.10634	1926.5
191.14305	4040.4
191.16205	2560.1
193.10135	4112.2
193.12274	1541.5
195.08018	1805.6
195.1167	9232.3
197.09592	4123.4
197.13223	14191.7
199.1116	4955.7
199.14763	4277.3
200.16431	60373.2
201.12714	3975.4
201.16714	4884.7
202.14337	2568.7
205.10129	2016.1
207.1171	7320.7
208.16968	4198.3
209.13232	8159.9
211.1116	4398.2
211.14801	5447.5
213.12715	7126.2
213.16389	2142.7
215.14333	8160.5
217.10039	2122.3
218.63853	3787.7
219.11699	3690.6
221.09621	2199.4
221.11726	2056.6
221.13261	3449.7
222.13708	1544.0
223.11125	2756.7
223.14809	5167.1
225.12775	8143.9
225.16377	2021.6
226.13184	1897.6
226.18018	5247.4
227.14267	4522.1
227.64378	2273.6
228.15913	4404.9
229.12282	1674.1
231.11681	2275.4
232.16913	4333.2
233.13237	4775.4
233.17281	4155.3
235.11143	2288.1
235.14778	4824.1
236.16409	1881.1
237.12801	2645.8
237.16368	6103.6
243.13773	5837.4
244.16882	2129.6
245.13223	3705.0
246.16962	1968.6
247.14751	3442.4
249.16371	6442.6
250.18028	16851.0
251.14328	3207.6
251.18335	20601.8
252.18562	2680.0
253.15759	3051.2
255.13864	1801.2
259.13495	1878.6
259.14841	4921.1
260.16443	7083.0
261.12766	1781.2
261.16418	4488.9
262.18002	5435.6
263.14288	2849.9
263.17975	2058.0
265.15833	5482.4
271.14801	2035.3
272.16211	4419.5
272.18607	7732.8
273.12833	1592.1
273.16434	3189.1
275.17947	2149.4
277.15869	3720.1
277.19476	2967.1
279.17569	2687.2
280.19022	8428.6
286.68411	1644.6
287.17944	1832.9
289.19516	2452.2
290.19666	1982.8
293.18881	1972.5
296.22339	2608.0
298.20084	7651.2
299.18024	2407.9
301.19287	2436.9
303.1741	1812.4
305.19055	4202.4
307.2059	1796.7
312.2182	2185.0
316.21194	12364.1
319.20609	2540.1
321.15955	6185.5
325.15451	9045.3
329.17432	1682.3
330.24237	2188.2
331.20593	2856.8
334.2215	3625.9
340.24847	3234.5
344.73083	2861.8
346.23911	2592.4
348.25357	3512.2
350.23306	2458.0
354.23862	2078.3
358.25952	2367.3
362.74225	2075.5
364.2485	5314.0
366.26318	5329.5
382.25781	9507.4
384.23666	3171.3
384.27451	13978.0
385.27856	4238.2
386.25342	4889.6
397.7724	2075.2
400.24448	1885.8
400.2673	8735.7
402.28406	3193.1
415.27786	2600.6
426.28427	4560.1
427.2616	1640.5
448.28961	2418.8
452.2977	1814.5
456.79529	1785.3
457.29568	1947.8
465.30228	1869.4
465.79907	3350.9
466.29749	2522.7
471.11569	1592.5
474.31125	4835.6
474.80966	3814.1
480.29282	1921.0
483.31503	4689.5
483.81293	2709.5
492.33121	10585.7
492.82141	2137.2
493.3335	2530.5
501.26682	4334.9
508.32675	1990.1
510.34076	9368.8
520.32568	2046.0
528.35321	5418.1
538.33533	6775.8
539.33875	2168.0
556.35364	1746.2
670.44678	2276.0
684.44299	2281.6
688.45447	3592.9
689.45868	3249.3
706.4671	9427.1
707.47052	2810.5
724.47675	10541.9
725.48267	4661.1
726.48468	3230.5
742.48505	3171.1
801.95044	1884.7
807.94183	1924.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004K6
PEPMASS=502.284305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 75.0153) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004K6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004K6
SCANS=3827
ADDUCT=[M+H]+
EXACTMASS=501.27700506
FORMULA=N/A
SPLASH=splash10-0udi-1677790000-bf5c64c88cf6423e0e5e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.06914	54.0
82.94783	24.0
86.09722	145.0
91.33842	28.0
99.07975	19.0
104.05273	53.0
106.02677	20.0
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111.08025	17.0
113.09784	22.0
116.07089	22.0
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121.06764	35.0
122.06075	19.0
123.11626	26.0
124.95372	25.0
125.04319	20.0
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126.01702	23.0
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130.05104	21.0
130.08652	17.0
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134.03943	15.0
137.09567	47.0
144.07849	172.0
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149.54033	20.0
150.06073	19.0
153.06738	13.0
153.62628	31.0
153.82932	28.0
155.07574	33.0
155.12111	39.0
159.10959	26.0
161.10519	135.0
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165.07211	22.0
166.09816	27.0
175.11615	64.0
179.09331	16.0
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182.10147	16.0
183.05229	27.0
183.1311	32.0
183.15332	103.0
184.12082	17.0
184.15915	19.0
187.10851	55.0
190.12616	20.0
193.12813	28.0
195.0854	22.0
196.12973	22.0
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199.70454	11.0
201.10274	49.0
201.16333	26.0
202.10983	23.0
203.14171	24.0
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250.13506	29.0
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254.14401	29.0
255.16101	46.0
257.11694	28.0
257.17517	57.0
259.18152	28.0
260.94427	17.0
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262.15979	25.0
264.11722	16.0
267.20242	21.0
268.17426	28.0
269.22147	17.0
270.1051	21.0
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273.12903	18.0
273.17484	36.0
274.18832	121.0
275.18768	42.0
276.19733	36.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004K7
PEPMASS=503.333782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 76.0648; sirius atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004K7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004K7
SCANS=3828
ADDUCT=[M+H]+
EXACTMASS=502.32648161
FORMULA=N/A
SPLASH=splash10-000b-0952100000-9d586b88444e4a7e2ebd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=503.336061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 76.0671; sirius atomic difference: 7C, 8H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004K8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004K8
SCANS=3829
ADDUCT=[M+H]+
EXACTMASS=502.32876065
FORMULA=N/A
SPLASH=splash10-00kr-0753920000-906367cb06662188bee0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=503.338298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 76.0693) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004K9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004K9
SCANS=3830
ADDUCT=[M+H]+
EXACTMASS=502.33099792
FORMULA=N/A
SPLASH=splash10-0udi-0875950000-60b9338c0c6323f04fe5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KA
PEPMASS=504.301776
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 77.0328; sirius atomic difference: -1C, 3H, 5N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KA
SCANS=3831
ADDUCT=[M+H]+
EXACTMASS=503.29447578
FORMULA=N/A
SPLASH=splash10-0udi-0797571000-c4ecb0ec2662666e1973
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KB
PEPMASS=508.269761
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 81.0008; sirius atomic difference: 1C, -1H, 5N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KB
SCANS=3832
ADDUCT=[M+H]+
EXACTMASS=507.262461018147
FORMULA=N/A
SPLASH=splash10-022i-6943000000-f60c09c4a3498cc2b05b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.37519	627.0
55.05502	6242.7
56.05029	6514.9
58.06604	1540.2
60.04518	4340.3
68.0501	890.8
69.034	6855.2
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70.02931	1583.4
70.06579	85100.9
71.06918	3729.7
71.18407	1454.2
72.0814	68902.3
73.02914	720.2
73.08483	1649.5
74.06068	9058.0
76.04	809.9
79.05489	702.2
80.05019	812.3
81.03405	8990.2
81.07072	716.9
82.06577	3258.0
83.04974	3247.1
83.06099	1089.7
83.08599	1232.0
84.04488	18110.6
84.08129	51827.2
85.02905	4052.1
85.06534	685.1
85.08472	3911.8
86.06055	3261.3
86.09692	122010.0
87.04478	888.9
87.05592	3834.7
87.10019	6264.9
88.0398	5918.0
89.10906	717.6
90.0554	2882.1
91.05473	1625.0
93.0701	729.3
94.06572	1076.8
95.04965	1831.6
95.06076	3153.8
95.08624	895.0
96.04473	8760.1
96.08074	913.1
97.02892	4458.8
97.0652	887.7
98.06036	3821.2
98.09685	6416.3
99.04429	7885.4
100.07615	1294.3
101.07153	4631.8
101.10797	820.5
102.05534	11497.8
103.05447	1143.2
104.05326	6182.3
105.07024	1381.5
106.05019	1280.7
107.04954	10844.9
108.04462	1241.9
108.08147	869.3
109.02896	1047.7
109.06482	1063.6
110.06026	4260.8
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110.09694	1479.7
110.51301	675.9
111.04403	813.2
112.07629	683.4
112.08712	4166.7
112.11221	732.7
113.07114	1428.6
114.05534	3866.9
115.08692	3443.7
116.07088	62680.6
117.07422	3563.4
118.08676	4724.3
119.04942	1160.9
120.04466	10009.6
120.0662	3670.9
120.08099	43111.2
121.02838	6130.1
121.06471	1104.2
121.08419	1410.7
122.06021	3161.3
122.09638	1009.6
123.04412	5294.3
124.03984	1017.0
124.07595	1854.8
126.05503	3512.9
126.09171	5170.9
127.03869	1643.7
127.0868	1474.7
128.07071	6096.5
128.10686	2791.7
129.06612	1577.9
129.10237	35640.1
130.05023	4284.8
130.06549	4960.3
130.08644	11002.2
130.106	1455.1
131.04858	764.2
132.01147	1381.9
132.04436	5982.9
132.0657	1119.4
132.08087	3446.1
132.10217	9433.6
133.06404	1592.3
134.06042	992.7
134.09627	1276.8
136.0399	1186.3
136.06186	985.6
136.06418	1232.7
136.07581	27703.1
136.086	1066.6
136.11223	1065.2
137.02304	1832.1
137.05937	1399.5
138.05534	771.7
138.0921	1604.8
139.0394	1336.8
139.05003	760.1
139.08672	1224.1
140.07048	2833.3
141.06592	1113.0
141.10228	10198.2
142.08673	1219.9
143.11819	5580.8
144.06598	1235.8
144.08069	3903.7
144.10149	1588.6
145.06189	752.1
146.05963	1837.9
147.04367	1139.8
147.07697	1770.4
147.11259	5635.6
148.06099	2867.5
148.07475	746.9
149.06059	1427.1
150.05637	3455.4
150.09137	3047.7
151.03903	1517.7
151.08611	1073.4
152.05746	986.5
152.07005	2927.7
152.10722	969.8
153.1019	770.0
153.6283	767.0
155.08119	3118.1
155.11771	1473.2
156.06529	1462.8
156.07753	8136.4
157.09773	917.1
157.13361	3093.1
158.08134	1391.1
159.07738	1415.3
159.09186	4920.0
159.11311	792.1
160.07617	933.9
162.05458	876.6
162.0766	834.7
162.09143	2893.4
162.11255	3931.7
163.03928	1502.6
163.07484	785.1
164.07019	844.6
164.10704	45902.5
165.0547	3575.2
165.11179	6936.5
166.0607	953.6
166.08611	7648.1
166.12285	3446.5
167.08189	1155.1
168.06583	1594.4
168.10172	1619.4
169.13364	991.2
170.06013	1467.4
170.08139	1744.1
171.07845	2700.0
171.11235	1498.1
172.07333	845.8
173.0927	1662.4
173.12921	4461.8
175.0882	1203.5
175.11961	1875.3
176.09253	838.9
177.05489	3896.6
177.10257	1284.9
178.08681	954.7
179.11813	1702.9
180.06601	3101.5
180.10153	6987.5
181.06183	1122.6
182.08148	3678.9
182.11739	11279.4
183.11282	3425.7
183.1494	1237.5
185.09218	1312.4
185.12999	991.8
185.16516	3621.3
186.09129	1234.4
186.1239	3232.9
187.07268	2644.8
187.08784	770.7
187.10805	6142.8
187.14479	1700.0
188.07117	4866.1
188.14313	1174.7
189.08862	774.0
190.08691	1183.7
192.10185	1209.7
193.09732	854.7
194.08153	1377.3
194.11708	1295.8
195.1124	3107.3
197.09041	801.1
197.12886	2781.4
198.09167	29249.7
198.11111	2738.4
199.07443	975.1
199.09331	1622.0
199.10939	1469.1
199.18069	3432.7
200.10927	2212.3
200.12781	63450.9
201.12247	14311.1
202.08607	1147.7
205.04965	949.2
205.09811	1380.0
207.11336	1390.8
210.09203	926.0
210.11137	899.5
211.1434	1505.8
212.10405	1022.1
213.08678	1015.1
213.12379	3249.9
214.08665	1713.3
214.11728	2817.7
215.08363	1260.4
215.10289	1196.5
215.13921	4628.1
216.10304	10560.9
218.13867	37711.8
219.14183	4574.8
221.12883	4331.0
223.10771	913.2
225.1232	1604.5
226.0851	833.5
226.1196	3638.3
227.06555	1109.1
227.17467	915.2
228.06651	994.5
228.13469	1230.5
229.09851	972.4
229.11897	5086.7
229.15436	5252.1
230.08002	1251.9
230.13881	4190.9
231.09575	1193.4
231.11542	1440.3
233.16638	6365.3
234.11201	22356.8
235.11209	4306.0
235.14439	3022.4
240.1349	1308.4
243.06502	3642.8
243.11292	1249.9
243.13483	3616.5
244.09604	1736.6
248.06464	835.9
249.12367	3950.4
249.15797	915.4
251.10306	1030.1
252.12247	8039.5
253.09612	933.1
253.12424	1089.1
258.10257	950.0
259.10913	962.6
261.16217	5354.6
262.11633	1030.5
263.10446	805.1
263.13931	6770.4
265.15457	8541.2
266.15479	890.1
270.11374	800.2
272.13144	901.9
273.07443	1011.1
277.1188	3464.5
277.1918	8170.8
278.19363	1036.6
279.07736	1152.3
279.13544	1568.0
281.15039	1098.1
283.10385	980.8
283.17966	5128.7
286.10724	934.6
287.13977	972.2
292.17282	1182.8
293.14703	6059.6
294.15244	6752.6
295.16589	1435.1
301.19058	4614.6
305.18561	3931.2
311.17538	100691.0
312.17923	16854.6
314.13867	812.3
319.20227	4648.3
321.14749	1195.0
322.14719	3850.3
325.15118	1111.7
326.10846	1162.4
327.09723	980.8
328.05829	852.6
329.18652	15577.7
330.18707	1144.3
339.17032	59990.7
340.17422	10363.9
341.14908	10050.8
347.19672	8590.4
348.19492	1488.6
357.18109	6208.7
358.17822	986.7
365.20673	6150.4
373.17599	1162.1
375.13446	1546.3
375.19122	4688.8
377.09967	1665.9
378.08627	1671.7
386.20895	3083.0
393.20239	4878.7
401.17197	1467.2
423.27365	806.3
424.19122	1000.0
424.24396	3594.5
436.22623	1021.4
443.19272	1281.5
451.21036	1415.5
453.24146	4766.2
454.23373	28280.5
454.30511	1150.7
454.3219	955.9
455.23825	7981.1
472.24896	1335.4
472.32605	969.3
489.20569	1640.5
491.16394	1530.0
491.25558	926.2
507.18762	7334.4
508.18344	5144.3
508.28125	8648.3
509.21753	14179.0
509.28522	3015.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KC
PEPMASS=508.28036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 81.0114; buddy atomic difference: 6C, -1H, 3N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KC
SCANS=3833
ADDUCT=[M+H]+
EXACTMASS=507.2730598316781
FORMULA=N/A
SPLASH=splash10-022i-5974100000-e56047dedf2d7952f955
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.48568	924.7
55.05502	10232.6
56.05024	13318.5
56.23454	865.3
57.03425	1186.5
58.06579	1811.6
60.04523	7769.6
60.05641	996.5
61.01147	1461.6
68.05021	2181.4
69.03413	15932.1
69.07051	15082.8
70.02942	4262.9
70.06578	141985.7
71.04987	1602.0
71.06908	7054.1
71.85303	914.8
72.08141	120296.9
73.02885	1671.9
73.08484	5003.8
74.06065	27493.2
75.05625	1379.5
80.05022	1097.6
81.034	21329.4
82.06577	4515.6
83.05004	1338.9
83.0612	1568.6
83.08598	1543.8
84.04497	33188.8
84.08133	81650.1
85.02885	10299.9
85.04841	1235.2
85.08468	5600.9
86.06074	1434.8
86.09694	304219.3
87.04462	1185.6
87.0557	11528.6
87.09494	1647.3
87.10016	16406.3
88.03973	11922.0
90.0555	5300.6
91.05475	3859.1
95.06063	1314.2
96.04482	23581.6
96.08128	1819.8
97.02885	9983.3
97.06554	1154.2
98.0241	1322.0
98.06055	4705.2
98.09691	11910.2
99.04461	13788.8
99.05608	1436.9
100.0402	1128.1
101.0715	8074.0
101.10751	2004.4
102.05534	22575.2
104.05316	9856.6
105.07052	1094.6
107.04946	1530.5
108.04476	5563.1
109.0287	1591.4
110.0603	5594.9
110.06419	1136.9
110.07156	24830.8
110.09731	1221.1
111.04431	1777.8
111.05608	983.8
111.07542	1733.9
112.03953	1004.6
112.07594	2328.2
112.08739	5953.5
112.11282	1402.6
113.07094	1714.2
113.10707	1264.0
114.05531	8226.4
114.09196	2035.9
115.0395	1212.8
115.05084	1224.4
115.08711	5114.4
116.07087	104463.5
117.05497	1216.7
117.07419	5993.9
118.08624	8113.6
119.04948	1945.7
120.04458	18544.5
120.06612	7774.1
120.08099	106943.9
121.06521	1149.8
121.08464	5594.4
122.06028	9777.8
124.03944	992.3
124.07636	2235.7
125.07185	1128.8
126.05507	11665.2
126.09151	6382.3
127.03922	2427.6
127.04996	1501.8
127.08686	6505.2
128.07072	2206.1
128.1073	6702.4
129.06612	5683.9
129.10239	76456.6
130.05023	6721.3
130.06519	9271.1
130.08635	11814.6
130.10593	5974.1
132.06612	1426.9
132.08136	8540.7
132.10202	28418.0
133.06096	4640.9
133.10562	3797.4
134.0453	2169.0
134.06012	2341.6
134.08171	1139.0
134.09662	1304.3
135.08023	1144.2
136.03944	4508.3
136.07579	74448.0
136.11188	1462.0
137.05975	1714.6
137.07938	6400.2
138.05495	4434.2
138.09146	2036.9
139.05061	1266.7
139.08659	1612.9
140.07054	4513.0
140.10674	2222.5
141.06586	2461.5
141.10225	15037.1
142.04967	1299.6
142.08669	6234.2
142.12262	4343.1
143.11821	17342.8
144.06578	7045.5
144.08064	9233.1
145.06023	1021.5
146.05997	1819.2
146.0956	1134.9
147.04434	1238.5
147.07666	1702.6
147.11278	5033.3
148.06062	7343.9
148.07526	2179.0
149.0614	1508.4
150.05617	947.9
150.09149	23359.7
151.09497	5932.5
152.07047	9553.1
152.10689	8303.6
153.06633	1305.1
153.10277	1787.6
154.04933	1046.5
154.08623	1959.8
154.12314	1282.4
155.08167	4371.9
155.11731	7417.4
156.06534	3616.7
156.07822	6109.6
156.10197	3826.8
157.06085	1811.2
157.09738	4455.6
157.13364	3886.7
158.0817	6140.4
158.1178	1156.5
159.07693	4854.4
159.09193	5980.9
159.11348	3928.5
162.05492	1755.4
162.07626	4893.5
162.09102	3651.8
164.07022	4406.6
164.10704	128609.0
165.0542	2243.8
165.06618	1353.2
165.11107	19955.2
166.04977	3294.0
166.08604	13778.5
166.12277	6116.9
167.08061	1352.1
167.11769	1976.7
168.06577	1480.0
168.10213	6775.2
169.06219	1399.8
169.09653	3600.5
169.13391	6414.7
170.06038	1392.8
170.08083	10758.9
170.09288	888.3
170.11742	1841.7
171.07939	7526.5
171.11327	5954.0
171.14914	4054.4
172.07321	1012.7
173.0923	4916.0
173.12845	10062.7
174.09273	1331.4
175.08755	1869.5
175.11957	1540.1
176.07195	1071.5
176.09151	1231.6
176.10728	3761.5
177.10217	8545.6
178.08585	1365.8
178.12289	3962.4
179.08044	1290.2
179.11847	5121.0
180.06544	6297.4
180.10182	12546.7
181.06966	1675.8
181.09576	2490.8
181.10574	1842.7
181.13431	1851.0
182.08203	10145.4
182.11751	39545.9
183.11363	10112.0
183.14928	3807.4
184.09761	1374.6
185.09244	4218.7
185.12868	3910.4
185.16486	10781.8
186.09154	1422.1
186.1122	5226.8
186.12671	6946.3
186.16827	2412.2
187.07202	2247.2
187.10745	27297.3
187.1441	13780.5
188.0714	4397.6
188.10944	1175.1
188.14441	5127.9
189.10292	1294.3
189.12288	1841.2
191.11873	4868.2
192.10278	2078.4
193.09747	1738.3
193.13474	1374.0
194.11761	18926.1
195.07576	1614.8
195.12105	4185.6
196.05914	1407.4
196.09628	1146.1
196.1335	14145.7
197.09163	1319.3
197.12735	12300.2
197.16556	1201.1
198.09164	58063.6
198.11226	10976.2
198.13057	1895.0
199.09459	4298.0
199.11028	2044.4
199.18021	9839.2
200.09096	5022.5
200.10889	4968.9
200.12703	96791.0
201.12224	24060.9
202.12601	1762.2
203.10204	1347.4
204.06407	1622.7
205.04707	1282.7
205.09743	7938.8
207.11314	5390.9
209.09114	1674.9
209.12819	2393.8
210.09248	3431.8
210.11346	6035.3
211.10764	1668.6
211.14467	4323.5
212.10754	3117.4
212.12773	27431.5
212.14687	1674.7
213.08646	1909.9
213.13022	13369.5
213.16086	5263.6
214.11835	7138.3
215.10251	9805.2
215.13879	28124.1
215.15968	1221.9
216.08405	1047.0
216.10202	18406.2
216.12346	22195.5
216.14122	2509.0
217.10002	1659.0
217.12692	11498.3
218.10478	1548.1
218.13873	51600.1
219.11288	1794.1
219.14549	2107.7
221.09367	1073.6
221.1282	23950.8
222.13124	1678.7
223.10753	2411.3
225.12399	6516.1
226.11983	6537.2
226.1553	1298.7
227.10289	2114.9
227.13962	1815.7
227.17574	4923.8
228.10278	1894.8
228.13474	10577.8
229.11832	10342.4
229.15454	12270.7
230.0775	1453.3
230.1386	63896.1
231.11386	6131.5
231.14246	14411.4
231.16818	1551.2
233.09239	1263.7
233.1283	2105.6
233.14871	4979.3
233.16791	15948.2
234.1123	94879.2
235.11369	11060.9
235.14212	12135.0
237.12424	3668.1
239.10252	1802.5
239.13968	4142.5
240.13531	2144.0
241.08098	1153.0
242.15083	2078.4
243.11336	2675.8
243.13493	6802.1
244.09605	1501.1
245.07645	2297.6
245.18701	1836.0
247.1076	2288.5
247.1458	4746.1
248.14917	5237.7
249.12415	18267.5
249.15973	17929.2
250.12616	2118.7
251.10274	3869.8
251.14079	5105.0
251.1748	1602.7
252.12312	56686.1
253.12697	7103.3
255.17165	1335.0
256.173	1646.9
261.12424	5903.8
261.16013	17744.5
262.16382	2315.8
262.19797	1219.2
263.11124	1461.5
263.14377	11912.3
263.1752	24052.3
264.17896	30600.6
265.1546	66917.3
265.18091	4384.1
266.10248	4629.4
266.15842	11993.4
267.10864	1299.4
267.1348	5070.9
273.16031	1604.0
275.1391	7934.6
275.17001	1628.5
276.14102	6429.4
276.17792	2257.2
277.11905	15311.3
277.15518	11766.8
277.19138	17051.3
278.12024	4410.6
278.16168	1354.7
278.19397	15862.3
279.13654	8294.6
279.17157	3392.8
280.09549	1128.4
280.13504	1956.5
281.11502	1869.1
281.14969	2177.5
282.11713	1140.8
282.1474	1328.6
283.13226	1566.1
283.18213	9148.4
285.18289	1743.2
287.13879	1517.0
288.12503	5150.7
290.19336	1753.6
291.16925	7213.1
292.17349	13591.3
293.11636	2338.2
293.14975	51537.4
293.18488	6106.6
294.15295	22351.3
294.18939	10317.8
295.13141	2424.9
295.16367	20059.9
297.15057	1461.4
298.13821	1614.9
301.19171	9425.9
303.17059	1410.9
304.17059	1710.5
305.15048	6935.4
305.18573	5736.7
306.14432	1147.8
306.18973	8534.1
307.16626	2105.5
307.19919	1713.9
308.20563	4790.8
309.18167	5579.9
310.18423	4077.4
311.17569	210399.7
312.17624	31723.3
313.17612	13063.6
315.19305	1433.7
318.18939	1813.4
319.20285	10378.7
320.16397	1273.0
320.20331	1712.0
321.14645	1681.0
322.1481	5278.6
322.18518	5898.1
323.16025	14179.8
323.19693	3915.2
324.16492	1180.2
324.19958	6438.5
325.14984	4840.7
326.21619	3864.3
329.18542	35975.7
330.18976	6088.6
336.2002	1416.1
339.17014	112251.9
340.17224	18723.9
341.15067	6085.5
341.17926	9121.2
343.16116	1509.1
344.14771	1376.6
346.20981	1318.4
347.1973	22395.4
348.20071	4233.0
350.1814	1289.5
356.22021	5201.0
357.17929	15243.6
358.18051	1537.2
359.18115	2151.8
361.14932	1156.5
365.20844	15766.3
366.21133	4447.5
367.20306	2333.2
375.19083	13164.2
379.15555	1305.4
387.08102	1119.9
387.20981	1299.3
389.16919	1199.8
389.23367	1053.6
390.24033	1264.2
391.19754	1354.0
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393.20392	10809.8
395.18848	1448.5
396.1853	18508.5
406.23456	6008.7
408.23358	1572.1
410.23981	1138.1
411.22568	1729.9
418.23602	1535.9
422.26526	3865.2
423.26834	51905.4
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425.24762	20922.7
435.26953	7252.8
436.24252	14089.4
437.24625	2304.0
442.23694	2152.3
444.27194	1756.6
453.2189	1768.1
453.28619	17134.7
454.23663	46393.7
455.245	12715.1
472.26562	12018.9
473.2644	1404.9
480.92255	1106.0
489.24826	4753.3
490.27844	7475.5
492.25293	1536.5
507.23633	4824.4
507.30774	4167.6
508.26978	27816.5
509.27655	31752.7
END IONS

BEGIN IONS
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PEPMASS=510.331912
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 83.0629; buddy atomic difference: 7C, 5H, 3N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KD
SCANS=3834
ADDUCT=[M+H]+
EXACTMASS=509.324612002702
FORMULA=N/A
SPLASH=splash10-0i0r-0941210000-2eac6720aea4c902f419
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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119.08562	91606.7
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120.08546	1827.6
120.08917	7776.6
121.06491	22580.9
121.10128	39878.5
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122.06836	2082.9
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127.07556	2764.7
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129.06993	35932.2
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130.12279	2029.5
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133.06488	40627.3
133.10121	45756.5
133.10547	6003.6
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136.07587	12604.6
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137.09628	9387.9
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147.11693	40574.3
148.08388	2986.6
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149.09644	18576.0
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150.09206	2463.7
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153.07028	4437.2
154.0502	2596.1
155.08574	28183.0
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157.06512	18272.2
157.10147	55766.8
158.06839	1768.3
158.1046	4189.5
159.08081	26139.0
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159.12328	2698.0
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163.11203	9653.5
164.03448	3706.3
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165.07031	3946.2
165.09123	12152.6
165.12779	12737.3
166.07805	2900.4
166.12308	4575.2
167.08553	14510.7
167.10706	4110.4
168.09395	5038.8
169.06549	4204.7
169.08618	3761.4
169.10147	32281.9
170.09753	2301.8
170.10431	2065.0
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171.117	34560.5
172.08412	2473.4
172.12018	4374.8
173.09622	21766.9
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175.14874	4248.9
177.09138	5497.5
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180.09412	2343.1
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183.11696	36498.6
183.1573	4294.4
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186.09958	4267.9
186.1358	3265.4
187.11186	14989.4
187.1483	17509.6
188.1076	2773.5
188.15172	1948.4
189.09131	3224.7
189.12747	4551.5
189.16405	2003.2
190.15933	4703.5
191.10706	6095.2
192.13872	4946.2
193.1012	14972.9
193.12227	3327.7
194.15457	5061.5
195.08092	5068.1
195.11694	30380.4
196.12097	2000.3
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199.14836	12854.9
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211.14867	15762.7
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236.16516	10964.1
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237.16411	16564.6
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818.51038	2081.4
835.53381	3158.2
848.56262	4461.0
866.57428	3391.7
989.07892	2412.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KE
PEPMASS=511.325145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 84.0561) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KE
SCANS=3835
ADDUCT=[M+H]+
EXACTMASS=510.3178449
FORMULA=N/A
SPLASH=splash10-08fr-0598740000-8b515c386e6df1136bf4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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157.06129	224.0
157.08871	244.0
157.10518	248.0
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160.08121	308.0
161.13045	404.0
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163.03937	116.0
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1901.00403	20.0
1910.151	20.0
1974.73279	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KF
PEPMASS=511.341371
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 84.0724; sirius atomic difference: 9C, 8H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KF
SCANS=3836
ADDUCT=[M+H]+
EXACTMASS=510.334070685924
FORMULA=N/A
SPLASH=splash10-0bu3-0951100000-ab3182e8e55561d590ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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375.26834	8656.2
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431.33206	2018.4
437.26862	9111.6
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458.3139	3480.9
467.35352	2471.9
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476.32446	6558.3
476.60376	1802.6
493.33118	64702.0
494.33527	17483.9
511.3418	67096.4
512.34503	17012.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KG
PEPMASS=513.274125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 86.0051) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KG
SCANS=3837
ADDUCT=[M+H]+
EXACTMASS=512.26682542
FORMULA=N/A
SPLASH=splash10-000l-0494330000-3dfedc57b9052005920e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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INCHI=N/A
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BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KI
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325.21982	23786.1
333.18588	5540.5
333.22086	38974.2
335.20139	9406.1
335.23782	5223.5
337.21741	31726.4
338.22363	4810.6
339.23242	81070.9
341.21292	7889.7
343.20425	16415.9
347.20181	8966.4
351.23355	12815.1
355.2287	16842.4
356.23462	5695.0
357.24347	56555.9
358.25299	4482.7
361.21695	89235.3
361.26132	5784.8
363.23386	14178.1
365.20996	4388.2
369.24304	5326.8
371.20145	7039.4
371.27426	12329.9
375.23276	7781.8
377.25009	4950.8
379.22723	79300.3
389.21234	14039.3
389.28632	8438.2
393.24118	19371.1
395.25858	11028.9
397.23795	18413.2
399.26929	30709.1
407.22055	18472.5
411.25247	9698.2
417.27881	106616.5
419.29288	5729.8
421.23785	25566.0
425.23492	4120.3
427.26468	11028.0
431.29788	7696.9
435.23477	6451.7
435.29089	74131.5
439.24738	29990.9
445.27438	34785.2
449.30453	10328.6
453.29953	9532.2
459.29041	14112.9
463.28503	29215.8
477.29996	74085.8
479.51044	4499.6
481.29547	4860.2
495.31122	98006.9
513.32361	14219.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KJ
PEPMASS=519.33629
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 92.0673; sirius atomic difference: 1C, 8H, 4N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KJ
SCANS=3840
ADDUCT=[M+H]+
EXACTMASS=518.328990385577
FORMULA=N/A
SPLASH=splash10-00lr-0931100000-32f18e89d4004e58e347
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05944	3672.0
103.05408	9066.7
104.63393	2099.7
105.03342	4050.5
105.0447	3234.5
105.06468	3512.4
105.06979	245681.5
106.0732	16309.1
107.0453	4192.7
107.049	102177.4
107.08163	2498.4
107.08541	109612.0
107.08913	2198.9
108.05235	5902.4
108.08067	8161.1
108.08883	6647.7
109.06469	90393.7
109.10105	27662.6
110.05995	8771.7
110.06796	4802.4
110.09599	4931.3
111.04391	8716.8
111.08026	17125.8
112.07554	9024.2
112.11188	4174.5
113.05952	6691.7
114.07788	2238.2
114.09124	407571.1
115.05389	18225.1
115.07523	17706.7
115.09457	23122.4
116.06195	5474.0
117.06973	231085.5
117.45374	2005.4
118.06089	1312.6
118.06495	50609.6
118.07312	18972.4
118.58612	2701.3
119.04903	51178.3
119.06842	3483.6
119.0854	231067.3
120.08866	14710.0
121.06464	73616.2
121.10103	91520.9
122.0679	5551.3
122.09632	17196.6
122.1044	6551.4
123.04396	7430.8
123.07581	2616.7
123.08023	68690.5
123.08484	2372.6
123.11675	5475.0
124.07561	8045.4
124.08375	5592.0
125.05969	11269.9
125.09579	5899.0
126.60168	2833.9
127.07517	9532.0
127.59118	2495.2
128.0618	17901.1
129.05447	7127.2
129.06969	122511.0
130.07307	10577.3
130.0777	5911.8
131.04898	39555.7
131.0854	239404.8
132.05251	3032.7
132.08867	21339.7
132.09355	5271.3
132.10176	441731.3
133.02821	5773.4
133.05962	4919.4
133.06462	92126.2
133.10095	112636.1
133.10529	21833.5
134.06013	3445.7
134.06798	7295.8
134.09618	4199.4
134.10434	9678.4
135.04375	3441.3
135.08025	42100.6
135.11661	26635.8
136.07552	56730.8
136.11191	6367.4
137.05948	9708.7
137.07901	2646.8
137.09599	19868.6
137.13219	2580.1
138.09116	8486.9
138.0992	3056.2
139.07507	9221.0
139.1115	3642.5
140.10669	4329.8
140.59859	3477.8
141.06969	46861.3
141.09094	2800.5
142.07278	4288.0
142.07784	10633.2
143.07022	3858.1
143.07971	3808.6
143.08543	125427.3
143.09132	2682.9
144.05687	2709.6
144.08073	9740.2
144.08878	8546.4
144.0934	7137.3
145.06467	98843.9
145.07047	4473.6
145.10104	188692.3
146.06787	9791.3
146.10428	20290.8
146.10933	3664.0
147.04391	5583.0
147.07434	4692.4
147.08029	104596.1
147.0864	2677.9
147.11668	102110.0
148.07559	4776.7
148.0836	7917.0
148.11171	4056.0
148.12004	7441.8
149.0596	8309.8
149.09602	54638.8
149.1322	10434.0
149.60434	5617.7
150.09096	5624.9
150.09906	2246.7
150.10425	2817.9
151.07526	10423.7
151.11156	8093.2
153.06972	9718.7
153.0909	8821.8
154.07756	5337.5
155.07011	2390.5
155.08542	91149.3
155.10648	2245.8
156.08191	1959.4
156.08881	6952.5
156.09384	4965.5
157.06479	35791.5
157.10114	184759.8
157.10788	4019.4
158.07292	3932.3
158.10379	15399.5
158.11757	5783.9
159.0804	56842.7
159.11681	128445.4
159.12361	3638.4
160.08345	3309.5
160.11351	2631.1
160.12009	9612.6
160.12552	4305.9
161.05957	6021.8
161.09604	57884.2
161.13242	37408.7
162.09128	15143.8
162.09882	5003.1
162.27864	2563.0
163.07524	9241.0
163.11166	27215.8
164.10701	4865.5
164.13634	2831.9
164.1433	73035.3
165.06982	12502.6
165.0909	52650.6
165.12737	42752.4
165.14647	6537.3
166.09436	5074.9
166.12267	14074.0
166.12953	2827.1
167.07033	4460.3
167.08536	33801.2
167.10632	13287.3
168.08797	2743.5
168.09407	4320.6
169.06459	8068.0
169.08591	7076.8
169.10109	95365.9
170.10341	11031.2
171.08031	25034.1
171.10915	3970.3
171.11668	99267.7
172.08351	5780.2
172.119	12372.0
173.09598	53936.7
173.13232	68773.9
174.0988	3920.0
174.12772	5328.5
174.14014	7866.6
175.07504	5440.2
175.11166	40164.4
175.14781	8188.0
176.1067	5604.3
177.09088	16349.1
177.12706	16145.7
178.12285	2489.3
179.08534	23193.6
179.10616	11756.6
180.09358	3449.2
180.13786	4998.2
181.06461	2209.7
181.10104	51741.2
181.12286	4137.0
182.10338	4663.1
182.10994	4236.4
182.14543	4602.9
182.15378	137072.2
183.08034	35153.0
183.10339	3192.6
183.11676	109033.3
183.1292	2972.5
183.13808	6266.2
183.15703	15641.0
184.12009	10476.8
184.13248	13390.7
185.0959	92931.0
185.13222	63270.6
186.09137	3571.4
186.09941	9070.0
186.13551	7055.6
187.07518	3673.1
187.11148	24238.0
187.14792	54446.1
188.11496	3557.1
188.15155	3766.2
189.09074	8633.3
189.12737	12182.4
190.12294	5182.9
190.15877	14924.5
191.08505	4174.8
191.10651	10768.9
191.14291	6127.7
192.09271	4412.7
192.13809	15055.9
193.10109	26001.8
193.12225	11656.1
194.15387	12034.3
195.08032	6910.9
195.10135	8634.1
195.11664	63087.3
195.12558	2790.1
195.13785	4511.6
195.15692	2654.6
196.08794	5162.3
196.12021	7884.8
197.09616	27066.0
197.11696	6332.1
197.12302	4248.5
197.13225	135088.6
198.13472	15789.2
198.14876	5387.4
199.11153	33572.9
199.14784	41637.9
200.10641	2789.7
200.11534	3791.3
200.1642	374726.3
201.09062	8157.6
201.12715	27108.7
201.16798	34453.8
202.12207	11803.4
202.1302	2467.2
202.14291	10369.6
203.10649	14370.5
203.1427	9600.2
205.10101	14196.6
205.12213	14020.0
207.11678	43800.4
208.11922	5090.2
208.16925	13503.7
209.09616	11962.5
209.13228	45140.3
210.1044	2770.1
210.13626	8127.5
210.14795	11110.6
211.07516	3195.8
211.11188	22240.6
211.14801	41101.1
212.15428	3494.7
212.16429	9816.7
213.12729	25815.6
213.16409	12110.4
214.12219	2938.6
215.10686	5727.5
215.14297	63926.0
215.15279	1714.1
216.1467	8293.3
216.15913	3041.4
216.17448	4688.2
217.10104	5877.7
217.12206	5305.5
217.15802	5054.1
218.10893	2593.3
218.15359	13186.0
219.10117	5528.5
219.11668	26740.4
219.13783	9213.7
219.15764	2689.1
219.64549	3073.1
220.12379	2273.4
220.16963	3271.0
221.09543	8303.5
221.11673	7544.9
221.13249	39619.5
221.57721	2304.5
222.1369	5240.7
223.11191	15230.0
223.13274	4538.9
223.14798	38211.0
224.15477	5092.9
225.12727	60879.7
225.16354	29486.6
226.13118	7170.9
226.17004	4939.5
226.18019	26460.8
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227.10614	3893.8
227.14304	15695.4
227.17955	12616.0
228.13737	2931.3
228.14815	3942.2
228.1591	32234.2
229.12231	4643.9
229.15842	3448.7
230.15289	3819.9
230.17499	6364.9
231.11757	13261.2
231.13771	8408.8
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232.12415	2710.4
232.16963	4278.6
233.13222	30043.7
233.15308	3065.5
234.18542	7344.8
235.11192	10343.0
235.14801	43838.1
236.15331	6687.9
236.1644	26738.4
237.12755	11208.2
237.14908	3467.6
237.16362	48299.1
238.155	2871.5
238.16658	11004.1
239.10707	2539.2
239.14294	15767.1
239.17928	14278.8
240.18265	4742.6
241.12219	4983.8
241.15755	11790.1
242.15375	4748.5
242.1651	2804.2
242.65576	2416.4
243.11755	5408.0
243.13771	94456.9
244.14124	9719.9
244.16913	24794.0
245.11896	3340.6
245.13257	17933.7
245.15352	7370.3
245.17236	3131.6
246.13741	4400.1
246.15689	2660.4
246.16925	10757.6
247.11169	7548.0
247.14806	29641.4
247.16872	2595.7
248.15199	7124.5
249.12816	10745.0
249.14867	4673.8
249.16356	36119.5
250.16812	7598.7
250.18054	2944.9
251.14297	13462.3
251.17905	21977.2
252.18341	5956.2
252.1958	12633.2
253.1586	27542.0
253.19543	7700.1
254.1748	30066.4
255.11668	3527.6
255.17439	12655.5
257.13202	7377.9
257.1535	4558.8
258.13919	4265.3
259.14783	16063.3
260.16449	92086.6
261.12698	4769.8
261.16412	29979.8
262.16791	6026.5
262.18011	63408.0
263.12848	4079.2
263.14285	12255.8
263.16406	4650.2
263.18018	23494.6
264.18518	4390.6
265.15878	17776.3
265.19458	7031.2
266.1633	4408.4
267.1387	3236.9
267.17368	9490.0
268.19067	8360.8
269.13251	3375.4
269.15384	5275.1
269.19006	5866.8
270.20651	8580.9
271.14777	13863.8
271.16907	3923.7
272.15372	2891.8
272.17197	4137.2
272.18555	56548.8
273.12683	7054.1
273.16318	17391.7
273.18741	5973.0
273.67365	3467.6
274.16846	4125.9
275.14331	5761.2
275.16431	4651.4
275.17938	17639.8
276.18423	6734.9
277.15866	9312.9
277.19498	18064.2
278.19891	3168.6
278.21259	3850.2
279.17432	13431.6
279.20981	3236.5
280.19061	138643.6
280.20645	2908.4
281.17624	3392.0
281.19351	25333.9
282.18491	9202.1
283.1478	4774.7
283.16855	7521.4
285.16345	13200.2
285.18463	4359.7
286.20111	7797.4
287.14276	4724.1
287.16394	4611.2
287.17889	27421.1
287.69028	2882.2
288.18518	3416.1
289.15805	7029.3
289.19507	14155.6
290.19653	10301.7
291.1738	11256.5
291.21036	14632.3
292.21762	9114.5
293.15292	4508.1
293.19003	6854.7
294.18472	2830.8
294.20602	3999.5
295.14865	3644.2
295.18994	2872.3
295.20563	6832.5
296.22095	3605.4
297.16333	8479.5
297.18466	5909.0
298.20108	131658.1
298.21857	2897.8
299.1792	10825.8
299.20453	17460.1
301.15768	4224.1
301.19443	11539.1
302.20148	8079.8
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303.21045	10272.6
304.18008	3122.6
304.21518	3425.0
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306.19324	2453.4
307.16898	3365.2
307.20535	3014.7
308.20157	5486.1
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309.22394	2600.6
310.1694	2721.2
311.17877	6346.8
311.20013	3067.4
312.21597	3926.3
312.23184	10130.7
313.19467	8293.0
313.23514	4862.3
314.23233	5742.1
315.17398	9633.3
315.20987	9951.9
316.21161	278304.4
317.18961	10186.4
317.2146	42238.9
319.20602	16212.3
320.21338	22604.4
321.21948	4189.2
322.21585	3309.1
323.18082	4281.9
323.20038	7520.9
325.19397	7238.6
326.71573	2625.7
327.17404	6079.7
327.21112	6051.6
328.21701	2901.1
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329.22644	7450.8
330.24246	30796.7
331.20657	11140.2
331.24231	13808.1
332.22165	4355.1
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333.18555	2752.7
333.22089	6946.1
334.22198	43464.4
335.20032	3810.1
335.2236	5353.6
336.22925	3457.4
337.19525	4104.0
337.21533	5325.3
339.21014	7188.7
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341.22766	5423.8
342.19293	2722.8
343.20511	9536.1
343.22437	4083.1
343.24374	3398.1
344.24402	3706.1
344.73172	5362.6
345.2204	4883.8
347.24109	2665.2
348.23276	4637.2
348.25275	51421.6
349.21436	2961.1
349.25531	8716.6
350.23251	12041.1
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353.22733	5349.8
353.73737	4310.1
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355.20526	7419.8
355.24091	2911.7
356.25879	3183.9
357.22046	9732.6
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361.21619	4103.4
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362.74231	18687.3
363.24524	10439.7
364.2464	3918.9
366.24304	4659.5
366.26337	56960.4
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367.26675	12123.8
368.24323	15055.8
369.22104	3313.7
371.23843	3859.1
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374.2511	3810.3
375.23019	3215.5
380.75308	8859.2
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382.27673	4771.9
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385.25345	4751.8
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386.27753	4816.4
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393.25818	7322.7
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395.23566	7399.7
397.2673	5680.1
397.7688	4428.7
399.23016	3020.4
400.26215	3670.0
400.28415	9194.2
401.24756	5050.6
401.28604	3419.7
402.2623	5326.6
402.28497	33282.6
403.28766	8748.0
404.26492	6887.1
406.27167	18692.7
406.77423	8657.6
407.27655	3646.7
409.25153	3058.6
410.2901	15351.0
411.26764	16390.1
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413.27179	4442.6
414.77307	5153.9
415.27887	15548.3
415.77933	17067.7
418.29724	12930.9
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420.27231	6708.5
421.25217	13746.3
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425.28516	4385.8
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428.29443	10238.0
429.27859	8538.1
430.27878	5702.9
433.28836	73526.7
433.78986	54774.1
434.29089	9625.1
436.30508	48461.4
437.30942	12782.2
438.28314	17366.5
438.30533	5083.2
439.26093	21670.1
439.3064	3436.1
440.26663	7907.2
442.29358	12374.9
442.79416	6969.4
444.27164	3191.4
447.34683	6536.9
447.78918	3674.2
448.28543	4702.7
449.28217	4630.7
451.29837	5226.5
452.30032	5583.1
454.31525	20508.0
455.31885	6484.3
456.28806	48593.2
456.79208	4072.0
457.27109	8700.7
457.29877	11306.5
458.27493	5087.1
462.28494	9749.1
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466.29745	6218.0
467.29376	3519.8
468.29538	2710.2
468.32648	6277.2
469.30719	3023.3
472.32712	6946.0
474.32413	43557.3
474.80811	6949.8
475.32727	10865.4
477.27975	5029.6
480.29361	12291.8
483.31598	8114.8
484.30804	7292.7
492.33151	111291.4
492.81918	5265.1
493.33585	25715.1
494.33856	3894.3
498.30518	21787.7
499.30862	5246.8
501.32574	10578.9
501.8269	3263.5
502.31714	8935.7
508.32626	5912.7
510.34195	118919.0
511.34647	36505.9
514.34216	4370.7
516.31573	39429.7
517.31836	12757.1
520.32672	20661.4
521.33075	3279.7
526.33496	4196.9
528.35229	140918.4
529.3559	39055.9
530.35315	6557.1
532.3548	5236.5
534.32672	10037.3
536.35138	2864.6
538.33655	35373.9
539.34003	8278.6
546.3667	11988.7
547.32031	3604.2
547.36542	5050.0
556.30609	3553.1
556.34766	62351.9
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558.36578	2841.9
564.34149	11233.0
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565.32928	3089.7
567.37543	2781.6
574.35687	38280.8
575.36072	10993.5
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592.36792	30217.7
593.37195	11211.9
594.37616	3057.2
624.41174	2360.0
632.41772	4560.3
639.42023	2874.2
646.42749	3111.6
648.42419	4507.0
649.42358	2333.4
650.42151	3889.5
666.43622	8716.2
668.43195	2986.5
670.44159	9183.9
671.44757	5909.1
684.44745	15566.2
685.4447	6218.4
688.45703	17489.8
689.45892	7377.2
690.46368	3320.2
698.4574	2899.1
702.45789	22191.8
703.45941	8825.3
706.46637	28188.0
707.47186	15543.8
708.47412	2864.4
718.45752	4090.9
720.46509	11004.7
721.4743	4344.1
724.47668	53967.2
725.47925	26124.3
726.48663	3554.0
738.47607	8266.3
739.47986	3620.3
742.48828	91105.6
743.49207	40524.1
744.49335	6201.7
760.49847	56589.6
761.50128	24236.8
762.49622	2993.5
774.01666	2822.5
778.50891	46701.9
779.51294	25910.9
780.51465	3342.3
812.5423	4813.9
813.54602	4432.9
822.55011	3243.6
830.5531	7852.2
831.55927	6095.3
840.56	4806.5
848.56714	13678.1
849.5697	10512.3
858.56897	3044.3
866.57788	18135.5
867.57849	13835.5
876.57428	2827.1
884.5849	5706.9
885.58795	9117.1
902.59576	5685.7
903.60291	3301.0
966.87476	2898.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KK
PEPMASS=519.829903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 92.5609; sirius atomic difference: -14C, -20H, 4Br, 1F, 3N, -6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KK
SCANS=3841
ADDUCT=[M+H]+
EXACTMASS=518.822602663428
FORMULA=N/A
SPLASH=splash10-00lr-0931100000-f4cec494572ad78fdbff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.06993	35591.4
106.07345	1732.8
107.0491	14421.1
107.08559	15182.4
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109.10134	3898.3
111.0807	3063.8
114.09136	62202.6
115.05462	2818.3
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115.0948	2887.8
117.06989	27090.7
118.06519	2486.8
118.07339	4270.0
119.04918	9913.1
119.08553	30173.5
120.05271	2111.9
120.089	1819.1
121.065	7146.7
121.10126	12666.1
123.08035	10208.6
125.05994	3177.5
127.07544	2826.3
128.06232	2468.4
129.06992	13593.9
130.07344	2923.1
131.0493	3289.5
131.08554	34489.9
132.08897	2256.9
132.10191	68261.7
133.0648	10544.0
133.10129	15272.9
133.10559	4126.5
134.06824	1775.3
135.08043	9063.5
135.117	4214.5
136.07608	1881.8
137.05974	8436.0
137.09645	2361.6
141.06964	8435.3
142.078	1634.6
143.0856	17111.7
145.06485	9275.8
145.10126	32472.7
146.10471	1532.4
147.08054	13672.0
147.11687	16374.4
148.11195	1610.6
149.09599	7405.9
149.13249	1970.8
151.11142	2063.8
155.07051	2023.0
155.08554	13347.9
157.06503	3430.9
157.10126	22995.5
158.10497	4349.6
159.0808	6730.8
159.11702	15771.2
160.12558	1702.1
161.09624	9423.7
161.13251	8871.9
162.09924	1904.4
163.07626	2105.5
163.11163	8276.2
164.14363	10686.8
165.09111	11128.2
165.12793	5875.8
165.30231	1683.8
167.08589	5613.4
169.06561	1739.5
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170.96109	1474.5
171.08107	2623.7
171.11684	13855.3
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175.07556	2704.3
175.11174	3631.6
177.09135	2661.1
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179.10648	2288.7
181.10127	7148.2
182.15411	22636.0
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183.11696	14241.8
183.15761	2673.8
185.09604	10544.9
185.13257	11624.1
185.1628	1480.0
186.09996	2232.6
187.11188	5000.3
187.14809	8745.2
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190.15901	1777.4
193.10159	4837.0
195.11685	11642.7
195.13814	1869.7
197.09572	1985.9
197.13249	18988.0
197.6326	1558.2
199.11246	3213.8
199.14833	5151.7
200.16444	59514.8
201.09134	1834.3
201.12773	5133.4
201.16798	8025.0
202.14409	3690.1
203.10677	3578.3
203.14377	3412.2
205.10158	2322.6
207.11714	5228.2
208.17027	3143.5
209.13242	7443.1
210.64073	2105.5
211.11221	5218.5
211.14847	5663.9
213.12784	1614.1
213.164	2793.3
215.14349	7072.2
217.12285	2406.5
219.11667	3044.2
219.30634	1715.5
221.13341	5419.8
223.11223	2327.0
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225.12788	3886.7
225.16385	1849.7
226.17064	1901.2
226.18063	6536.0
227.14293	1952.0
228.15999	3372.8
231.13852	2047.5
233.13295	5436.0
234.18575	2450.3
235.14793	7672.5
236.16519	2922.6
237.16444	6616.6
237.66418	1779.3
239.14262	2297.6
241.12212	2142.7
242.16695	1967.8
243.13818	7640.3
244.16957	5572.7
245.15372	2823.5
246.17001	2708.2
247.14888	5131.9
249.14998	1495.7
249.16417	6231.2
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255.13818	2174.8
255.17439	2544.3
260.16522	5047.5
261.16656	4375.7
262.18076	11435.9
263.18051	1804.1
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269.67191	2274.9
271.14832	2735.8
272.186	9171.7
275.17899	2413.8
277.19519	3014.5
280.19101	23074.7
281.11111	1576.5
281.19397	3801.6
283.16968	9252.1
285.14911	1878.6
286.20154	1693.1
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291.21207	1606.7
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317.19022	2111.4
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319.20642	2652.6
320.21405	6526.3
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330.24295	6125.3
331.207	2320.8
331.24445	3025.6
334.2236	6407.1
335.20059	1761.9
337.21686	2668.3
348.2543	5796.3
359.20111	2209.3
361.21542	2351.2
366.26425	10403.6
371.74716	2175.7
372.24997	1986.9
384.27454	34599.6
384.29724	3106.9
385.27744	8879.9
386.25394	2291.3
397.26813	3317.8
399.23215	1920.9
402.28622	3990.9
404.26633	1936.4
406.2735	5724.1
406.77512	4479.3
410.29047	3188.9
411.26898	2960.4
413.24597	1938.4
415.27802	8681.9
415.77945	4731.1
424.28339	13554.2
424.78415	7608.3
425.28729	3388.9
433.28931	20827.4
433.78949	13328.0
434.29153	2446.9
436.30569	9747.0
437.30823	2113.9
438.27975	2987.5
439.26361	5255.9
442.2937	4876.1
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444.27539	2261.6
444.30371	1764.3
454.31583	3522.9
455.31952	2073.9
457.27365	4092.6
458.27621	2640.3
466.29901	2807.5
470.31265	2768.6
474.3226	9858.2
475.32629	2276.5
483.8082	2002.5
492.33267	14241.2
493.33679	4392.0
498.30759	2412.6
502.31992	5951.5
510.34189	17500.8
511.3475	4934.2
514.34869	1836.9
516.31787	5525.8
520.33142	2288.0
528.35382	18428.4
529.31256	2445.8
529.35773	4877.4
538.33636	1847.0
546.36609	1861.3
556.35034	4472.5
574.36053	2706.9
592.36975	2374.3
647.35809	1701.5
670.4458	1898.5
684.44861	3031.1
702.45819	5664.0
720.46899	5331.3
724.48077	3221.8
725.48236	2051.4
738.48004	3424.5
742.48651	7627.6
743.49054	4289.6
760.49921	6522.6
762.508	2238.4
778.51074	4815.9
779.51428	2517.7
866.5683	2321.6
885.59106	1870.4
967.53741	1777.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KL
PEPMASS=520.339116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 93.0701; sirius atomic difference: 3C, 12H, 1N, 1P) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KL
SCANS=3842
ADDUCT=[M+H]+
EXACTMASS=519.33181577
FORMULA=N/A
SPLASH=splash10-00e9-0965380000-ec4d1b9058f93668bf75
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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86.09613	164.0
93.068	336.0
95.05077	264.0
97.1038	184.0
99.04498	268.0
99.10038	52.0
100.12022	20.0
104.10734	2820.0
104.19899	44.0
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111.08289	240.0
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121.06794	296.0
122.32018	20.0
123.0843	536.0
125.00172	160.0
125.09453	512.0
127.11768	268.0
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131.08859	236.0
133.10153	224.0
135.07896	228.0
135.11826	216.0
136.08128	212.0
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142.22507	20.0
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144.06841	148.0
149.09378	388.0
152.12387	180.0
155.10027	116.0
157.08725	164.0
157.41632	84.0
159.07686	200.0
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160.07635	224.0
160.12163	148.0
160.90997	84.0
161.08655	164.0
163.11464	264.0
164.07509	196.0
164.11075	36.0
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165.05949	176.0
165.08928	472.0
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166.06305	184.0
167.06796	380.0
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171.11615	120.0
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1966.5957	20.0
1978.79834	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KM
PEPMASS=523.338135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 96.0691; sirius atomic difference: 3C, 12H, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KM
SCANS=3843
ADDUCT=[M+H]+
EXACTMASS=522.330834765625
FORMULA=N/A
SPLASH=splash10-0a7r-3972000000-b010bcf8084096701ffc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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523.35236	6819.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KN
PEPMASS=523.342241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 96.0732; sirius atomic difference: 10C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KN
SCANS=3844
ADDUCT=[M+H]+
EXACTMASS=522.334941065551
FORMULA=N/A
SPLASH=splash10-00ds-0950000000-f065fdb2d62631bccf4c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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193.08606	9243.7
193.10193	22469.1
193.12288	20776.2
194.10916	11297.0
195.10207	76100.7
195.11687	57852.3
196.08926	9784.9
196.12503	14541.0
197.00281	8775.0
197.0963	30892.8
197.13283	294352.6
198.10399	19445.9
198.13609	23452.0
199.11235	171564.3
199.14848	650438.1
200.11551	12588.0
200.15614	66510.6
201.11824	14566.4
201.12776	273689.8
201.16418	311774.4
202.13121	22255.9
202.16776	33304.1
203.10709	48204.1
203.14365	107848.0
203.17981	51296.7
205.12271	294426.1
205.15939	24246.4
206.12605	24642.8
207.11725	58767.9
207.13829	36644.9
208.12523	16123.2
209.1329	224657.1
210.10434	12951.2
210.13791	13183.4
211.1122	123089.9
211.14853	300460.2
212.11963	9806.1
212.15236	34617.8
213.1125	116157.4
213.12798	124063.0
213.16406	259075.7
214.11659	7956.0
214.13196	8300.3
214.17181	10885.3
215.10741	34928.0
215.1436	109353.0
215.17996	265963.0
216.14697	10451.7
216.18222	16033.6
217.12273	46629.0
217.15919	105824.5
218.12619	9178.4
219.13849	278921.4
219.17514	16893.4
220.14194	25178.4
221.13303	110917.1
223.11205	24106.5
223.13333	16281.4
223.14864	144168.7
223.16989	10138.7
224.15524	24401.1
225.12785	249805.5
225.16435	244909.8
226.13148	27555.8
226.16795	24347.4
227.14351	835434.2
227.18007	135999.4
228.1467	99082.9
228.18697	30790.6
229.12283	62222.2
229.15916	284161.3
229.17035	17514.7
229.19574	52656.7
230.16273	34078.7
231.1385	26935.5
231.17485	36194.0
233.13286	11107.5
233.15401	22625.7
233.19096	8413.4
234.14093	10368.7
235.13382	7888.6
235.13765	8758.3
235.14853	72530.3
236.15471	11733.9
237.12814	62333.1
237.14922	54801.9
237.16438	166465.4
238.1693	28845.8
239.14357	324258.5
239.17987	400925.9
240.14766	14358.3
240.1835	52695.6
241.12262	14204.8
241.15921	289135.4
241.19528	55137.5
242.16302	31096.6
242.1985	12398.2
243.1385	75542.9
243.17488	202359.5
244.17848	24787.5
245.15414	286814.8
245.1907	20942.7
246.15715	41783.5
247.14856	15957.9
247.16972	77223.9
248.15639	9734.7
249.12825	12695.3
249.16431	82798.8
251.14357	29851.0
251.17989	130235.3
252.15137	12740.2
252.18414	15400.6
253.12283	15030.4
253.15945	123091.6
253.19554	401262.4
254.16315	16143.9
254.19951	59485.1
255.13809	21910.6
255.17494	153101.7
255.21167	22708.5
256.18118	12018.3
257.15396	78533.3
257.19034	81847.1
258.19397	17076.7
259.16971	83495.2
259.20615	23446.5
260.173	13288.0
261.15033	12270.6
261.16403	44048.3
261.18497	55213.2
263.14389	33822.5
263.16553	18211.9
263.1799	225953.7
264.1846	33057.2
265.15891	49519.9
265.18051	47067.0
265.19562	81493.6
266.18402	10292.8
266.20041	9022.1
267.13879	14335.8
267.17487	135270.9
267.21121	83201.2
268.17834	10489.3
268.216	14126.7
269.15421	14684.4
269.19058	38802.1
270.19452	9078.3
271.16959	27353.3
271.20627	33757.9
273.16373	9325.2
273.18527	15717.3
275.16476	67874.8
275.18015	26302.9
276.18884	11716.6
277.15942	47021.0
277.18204	12961.0
277.19537	46593.3
278.16354	12039.8
278.20084	9582.5
279.1749	97732.6
279.19608	36481.8
279.21063	15845.8
280.1814	14710.1
280.19882	11671.8
281.15448	27216.7
281.19061	568441.9
281.22607	78021.0
282.19379	62976.0
282.23056	23459.5
283.16965	17215.7
283.20605	30766.6
283.24365	14212.6
285.18558	57913.1
285.22205	15537.3
287.20154	50841.1
289.18048	11553.9
289.19562	16313.9
290.16736	18001.4
291.17505	32758.4
291.21133	123565.9
292.21466	15859.5
293.19086	29651.6
293.22705	72771.5
294.23053	11645.2
295.16989	31081.6
295.20639	55654.4
296.2103	9063.6
297.18552	33412.8
297.22272	10732.1
299.20117	546011.8
300.20459	81532.3
301.19495	37130.6
303.17645	11088.0
303.19592	22260.2
303.21152	22645.5
305.19104	14479.9
305.22675	17841.9
307.20654	23595.0
309.2218	255577.0
310.22571	50404.8
311.23807	29287.0
313.21606	48392.6
317.19012	11321.3
319.20627	135668.2
319.24261	34256.5
320.21008	14273.0
321.2222	33870.4
323.20236	12250.4
325.21545	10124.7
327.23251	143723.7
328.23544	32789.4
329.22626	9500.3
331.20844	11279.0
331.22662	12756.6
337.21698	183267.5
338.21982	23034.9
339.23303	28914.0
347.23779	104372.9
347.25745	14047.8
348.24115	14665.3
349.25351	21255.9
355.22809	48954.6
356.22943	19302.7
361.25299	14110.9
363.23398	17798.4
365.24872	83995.0
366.25168	14040.0
367.26382	24683.7
373.25403	15955.3
375.26883	9896.3
377.2493	15140.8
379.26389	23061.1
383.25961	48003.0
384.26321	19563.7
391.26401	16096.6
393.28018	11353.9
397.27481	20617.8
405.28101	25648.8
409.27542	72740.3
410.27777	16184.3
423.29016	12459.1
447.34897	15588.3
459.32626	15925.3
461.34235	13071.6
469.31165	30016.7
477.33786	25932.5
487.32202	72493.5
488.32584	25931.0
505.33218	128153.6
506.3335	19581.5
523.34229	93376.5
524.34717	22062.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KO
PEPMASS=525.321555
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 98.0526; sirius atomic difference: 9C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KO
SCANS=3845
ADDUCT=[M+H]+
EXACTMASS=524.3142550562881
FORMULA=N/A
SPLASH=splash10-0032-0973200000-d8e88f7fe3a54b138c93
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.02327	2860.2
101.05973	30533.7
105.06977	9035.1
107.08549	27122.2
108.05659	1690.4
109.06485	16861.0
109.1012	12534.9
111.04394	18821.1
111.08047	12218.8
113.05954	8315.8
113.09601	23336.8
117.06982	3738.9
119.0855	23123.3
121.06465	5658.4
121.1011	24015.2
123.04395	6497.1
123.08037	23511.8
123.11674	8684.3
125.05966	84835.2
125.09605	21424.8
126.06301	4741.3
127.07525	5994.0
128.06189	1720.9
129.05432	8672.9
129.06989	4252.0
130.08626	18176.2
131.08549	19405.4
133.10117	23867.5
135.08044	9699.7
135.11676	10491.3
137.05945	4399.3
137.09613	11779.7
139.07529	9065.7
139.11148	5100.4
141.06944	1832.7
141.09091	55882.0
142.09453	3165.4
143.07045	2182.1
143.0853	11079.4
144.59639	1858.5
145.10107	23771.0
147.07504	1557.6
147.08028	7708.0
147.11684	14381.9
148.0968	2021.2
149.05975	4080.4
149.09607	11975.6
149.13248	2482.0
151.07521	7240.3
151.11179	5317.9
153.05466	28337.0
153.07033	1722.1
153.09103	12077.8
154.05794	3155.6
155.07027	6685.6
155.08545	6653.6
155.10638	10258.6
156.09306	1979.6
157.10123	26153.0
159.06523	2585.2
159.08064	8763.4
159.1169	37137.9
160.12021	6384.4
161.09593	14598.6
161.13249	6467.9
163.07523	3620.6
163.11165	10796.4
165.05478	2823.9
165.09091	8739.7
165.12733	3684.9
167.07028	10825.8
167.08504	2356.9
167.10652	3253.4
169.08589	11296.9
169.10126	22716.6
169.1223	6419.2
171.11682	29259.6
173.09601	8846.5
173.1324	17425.2
175.11188	9949.6
175.14783	2344.1
177.09056	2295.1
177.12735	5188.4
179.07043	4305.2
179.10654	5605.8
181.0858	4588.7
181.10103	9952.0
181.12222	3123.3
182.10936	3269.8
183.10156	11207.0
183.11676	42846.3
185.0808	14874.3
185.09599	4003.7
185.13248	35391.2
186.13554	3336.6
187.11168	6016.6
187.14803	11133.4
189.12758	10264.7
191.10643	4554.2
191.14314	3366.3
192.1089	2002.6
193.10094	4617.0
193.1223	3281.6
195.06485	4172.8
195.1017	14298.4
195.11674	20757.9
195.13789	3322.4
196.1048	2364.4
196.12427	6290.1
197.08067	7515.5
197.09598	3870.3
197.13234	56059.5
198.1356	5073.6
199.09618	5948.7
199.11169	6872.5
199.14798	26471.4
201.12711	8107.8
201.16357	6293.8
203.10603	3263.3
203.1431	5317.8
205.1223	3321.6
207.10132	3382.1
207.11681	10293.1
207.13737	3969.6
209.08087	2051.3
209.09616	3154.3
209.13251	29826.4
210.13831	2746.9
211.11163	7580.6
211.14813	46494.3
212.15117	3232.3
213.12694	8155.0
213.16362	15572.3
214.1664	2439.4
215.10626	2268.6
215.1432	9369.5
217.12221	1864.6
217.15878	2832.0
219.10144	3704.5
219.11629	4889.9
219.13795	2997.8
220.12469	2761.4
221.1171	2043.4
221.13278	13529.5
222.13979	2594.9
223.1116	3608.9
223.13223	2500.5
223.14824	29868.7
224.15146	1992.6
225.12732	8214.5
225.14799	2790.5
225.1514	2496.5
225.16383	46751.4
226.16733	5274.0
227.09111	10248.5
227.10687	2510.3
227.14336	10061.2
227.17935	17603.8
228.18237	2370.3
229.12207	2503.4
229.15836	14424.8
231.17418	4509.0
233.13271	10433.7
234.13931	3408.3
235.09711	2175.1
235.14809	19144.6
236.15529	6369.9
237.11227	4829.0
237.12729	11277.7
237.16394	14458.5
238.13469	2478.9
238.16695	2054.2
239.09151	2730.0
239.14268	11056.4
239.17928	10986.6
241.15872	10123.0
243.13797	3284.7
243.17424	13779.0
244.17772	2287.9
245.11644	2106.6
245.13301	4403.1
246.14062	3744.9
247.14804	16931.3
249.12735	6618.8
249.16373	30722.0
250.16838	3919.2
251.12762	12203.1
251.14084	11925.0
251.17934	71126.9
252.18221	9529.8
253.14372	4495.7
253.15857	12923.6
253.19521	13816.7
255.13712	2002.4
255.17409	6268.8
257.18979	9542.1
259.14792	6228.0
261.15063	2427.6
261.16357	12792.8
262.16861	2860.5
263.12921	2619.2
263.14279	9361.2
263.17944	19114.6
265.1582	20117.5
265.19482	21062.8
266.1987	2548.4
267.13708	2343.8
267.17407	8431.5
267.21085	5104.3
269.13861	11892.6
269.15134	2319.0
269.18964	8610.9
271.14816	2363.2
271.16843	2994.4
271.20511	2774.5
273.16367	11826.9
274.17154	4391.0
275.1795	16104.8
276.18616	3543.4
277.15836	12944.5
277.19482	14651.5
278.16425	2026.2
279.17435	13891.6
279.21143	2513.7
281.19012	8599.9
282.19385	1993.4
283.16946	3216.9
283.20572	25659.7
284.2099	3404.7
285.16373	2052.9
285.18488	4690.3
286.17014	2549.4
287.1795	10331.2
288.186	2782.9
289.19495	41964.4
290.19992	6103.4
291.17334	10703.0
291.21085	15853.4
293.15384	2129.8
293.19019	11125.4
293.22574	3666.0
295.15295	2575.5
295.16873	4126.8
295.20517	2746.2
297.185	5950.6
297.22171	4528.0
299.17957	3120.2
299.25833	10431.7
300.18622	2340.8
301.19489	6006.0
303.1738	4243.6
303.21091	4908.8
305.19034	10224.3
305.22583	2000.1
306.19662	1910.7
307.16937	2608.4
307.20581	9363.8
308.21036	2643.6
309.18442	5025.4
309.22122	6080.4
311.19998	5686.4
313.19528	2172.6
313.27325	2878.1
315.21008	3318.3
317.18994	3605.1
317.2265	13820.2
319.20538	6884.4
319.24158	10172.9
320.24631	3404.5
321.22214	13332.6
322.22736	3074.8
323.2005	3338.7
323.23645	5729.9
325.21466	3472.9
327.2113	3627.7
329.22656	13774.2
330.2305	2863.1
331.20483	2623.5
333.2211	4542.8
335.20093	2863.3
335.23706	17101.1
336.23935	3922.7
339.23209	2718.7
341.229	2228.7
341.24734	10777.4
343.20544	3309.3
343.24203	5942.9
345.22131	4626.9
347.2027	2784.6
347.23688	66456.4
348.24039	9440.3
349.21652	2789.9
349.25259	8260.4
351.19711	2046.4
351.23181	2970.1
351.26776	4037.2
359.23663	4111.8
360.2417	2497.0
361.25208	13203.6
365.21036	2197.1
365.24716	4232.7
367.22641	7256.5
367.26227	13368.1
375.26764	4826.9
377.2475	2593.6
379.22598	2597.7
379.263	43047.1
380.2345	3082.0
380.2666	8001.9
386.24475	1858.0
387.23096	4173.1
391.26215	4560.5
392.26715	2195.7
393.27869	10521.4
399.26822	7141.6
412.26056	4732.7
417.27875	20131.5
418.28174	5201.7
419.25729	8704.0
423.28882	5046.8
425.30447	5776.2
429.27536	2094.6
431.29449	7206.2
443.25748	5215.8
447.34653	2221.6
449.30505	75289.6
450.3082	22554.8
451.28207	2385.0
461.1972	3993.3
461.26825	6679.9
461.30026	1950.5
463.32187	2980.9
475.28363	6294.8
481.33115	126661.6
482.3342	35580.5
484.21283	2127.9
493.29504	30235.5
493.3298	4156.4
494.29755	7109.4
507.31082	3149.1
508.31454	2379.0
525.32184	40896.4
525.35791	7813.0
526.32483	9230.6
526.35858	3579.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KP
PEPMASS=525.356716
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 98.0877; sirius atomic difference: 10C, 10H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KP
SCANS=3846
ADDUCT=[M+H]+
EXACTMASS=524.349416491509
FORMULA=N/A
SPLASH=splash10-01t9-0942110000-9299cf024415520f34b8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05972	3695.9
101.17426	1396.2
102.64579	1468.7
105.06995	7138.1
107.08558	16878.5
109.06483	4169.2
109.10124	11170.3
111.08054	7100.4
112.42488	1455.7
113.05955	1790.3
113.09609	84343.5
114.09959	4946.2
118.882	1479.1
119.08559	10308.4
119.32749	1680.8
121.0649	3902.4
121.1012	11707.7
123.08044	15393.4
123.11678	6493.4
125.05968	11626.4
125.09613	113547.0
126.09937	4603.7
127.07524	1633.1
127.11201	1686.7
128.77208	1511.1
129.06981	1905.5
131.08565	10078.4
133.10103	7707.9
135.08055	6505.2
135.11688	5410.5
137.09605	8640.5
139.07564	7587.3
139.11177	5306.0
141.09099	24042.9
143.08548	5615.8
145.1011	11374.1
147.0806	3674.2
147.11688	6303.6
149.09608	9343.3
149.13258	2600.1
151.07529	1710.9
151.11179	3429.3
153.09103	8668.0
155.10655	6886.0
157.10121	9744.9
159.11693	11462.5
161.09601	9021.9
161.13271	2924.4
163.11179	14422.7
165.09087	3407.0
165.1274	2292.3
167.10687	3402.0
169.08604	1405.0
169.10123	6851.9
169.12228	6950.0
171.11691	15639.3
173.09628	3301.0
173.13269	6863.6
175.11183	5777.9
177.09119	5470.2
177.12738	4341.2
179.10677	3965.5
179.14334	1628.9
181.10101	3507.8
181.12248	5101.3
183.10149	13529.1
183.11674	17195.2
185.13248	14470.3
187.11191	3011.1
187.14836	4135.1
189.12758	6172.2
191.10652	3239.8
191.14294	3845.1
193.12227	3495.2
195.10168	4120.4
195.11665	11081.0
197.1324	17301.8
198.13611	2520.8
199.112	3979.5
199.14789	9121.2
200.15111	2408.3
201.12741	5136.4
203.14314	4609.6
205.12238	3661.9
207.11702	4887.0
207.13754	2273.7
209.13255	10429.2
211.11168	7049.6
211.14825	11041.3
213.12723	4008.8
213.16411	4181.8
215.14336	6962.7
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219.11731	2460.9
220.37822	1812.0
221.13213	3100.1
223.13254	1964.7
223.14835	14182.3
225.12747	4039.9
225.14876	5731.9
225.16391	7099.7
227.1433	6575.1
227.17912	2859.4
229.15891	4445.8
231.17422	1859.5
233.1324	3019.2
233.15421	2332.1
235.14824	4528.7
237.12781	1779.2
237.16443	9370.5
239.14284	5731.9
239.16525	1603.8
239.17972	7070.3
241.15883	5320.2
241.19543	2387.8
243.13904	2347.2
243.17415	3334.4
247.14813	5856.0
249.16335	10160.1
250.16982	1610.9
251.14322	5148.0
251.1797	5934.0
252.24406	1969.7
253.15871	2966.1
253.19489	1758.3
255.17412	4656.4
257.18991	3052.0
259.1481	3660.8
261.1492	1763.4
261.1636	4969.6
263.14301	2655.9
263.17935	5409.0
265.15912	5983.7
265.19421	2353.3
267.1741	4505.1
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271.17038	2527.0
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273.18619	2231.6
275.17987	1672.7
275.20087	2809.8
277.1593	5867.0
277.19421	7403.1
279.17419	6798.5
279.21097	2018.8
281.18991	3440.6
287.17972	2513.2
289.19537	5105.9
291.17462	2559.4
291.21072	6319.1
293.19043	2646.7
293.22647	2163.3
294.29044	4705.1
295.20554	6586.5
296.21027	1719.1
297.18555	2669.6
297.22171	2402.9
299.1795	2393.1
301.19595	4242.7
303.1745	2384.6
303.21127	2346.9
305.19012	2063.6
305.22635	3005.5
307.20609	2466.1
309.18475	3956.9
309.22086	3895.9
313.17899	2173.8
313.19589	2346.4
315.21088	4175.6
317.19016	4943.0
317.22675	2495.3
319.20541	9599.2
321.22208	4044.6
327.23303	4059.3
329.22672	2089.4
331.20529	1808.9
333.22116	5885.9
335.19965	2014.7
337.21658	2999.1
339.19547	2726.6
345.25757	1874.2
347.23737	5253.0
349.21701	1996.0
351.23306	2334.6
353.21118	2025.0
353.24829	2301.4
361.25278	3612.3
365.2114	3398.6
365.24796	4453.1
367.22714	2999.0
369.24258	2268.5
373.25336	7833.7
379.26355	4345.1
385.23749	6271.9
386.24216	1947.5
386.35266	10785.8
387.26874	2948.8
391.26367	7682.9
392.26736	2124.1
393.27798	3054.1
397.23828	2973.7
399.2507	2836.7
400.36871	2880.9
401.28302	1996.3
405.27844	7136.4
409.22354	1715.3
414.38528	7449.7
417.27991	2181.9
419.29379	2461.6
421.27301	3615.8
423.29001	5781.3
431.03314	2041.7
437.30447	3276.0
443.2952	2267.1
449.30508	4593.5
461.30563	3793.6
467.314	4549.4
475.3212	6436.5
493.33072	26388.6
494.33524	5453.7
507.34772	2508.2
525.35724	52200.0
526.36145	13216.3
526.39642	2931.5
526.43628	9473.7
554.46735	3754.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KQ
PEPMASS=525.356528
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 98.0875; sirius atomic difference: 10C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KQ
SCANS=3847
ADDUCT=[M+H]+
EXACTMASS=524.349228204362
FORMULA=N/A
SPLASH=splash10-03fr-0941110000-8285ed059f1c4cb76449
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05959	1993.6
107.08543	6102.2
109.06477	3081.6
109.10126	4432.4
111.08042	3147.0
113.09605	54153.3
114.09975	1342.4
119.0854	1566.2
121.10108	3850.7
123.08041	7400.1
125.05956	1946.9
125.09608	24602.1
131.08548	2387.4
133.10115	4077.1
133.15405	1432.1
134.54576	1176.3
135.11678	1267.4
136.67267	1291.3
137.09625	4524.1
137.11987	1299.8
139.07526	4302.2
139.11177	2798.3
141.09096	12190.2
142.45157	1260.8
143.08543	4695.8
144.10423	1324.4
145.10121	5222.3
145.90952	1388.3
147.08026	1730.3
147.11687	1877.7
149.09607	3250.9
153.09099	3109.3
155.10652	4515.5
156.75197	1425.8
157.10133	4139.3
159.11667	4295.8
161.09618	2969.5
163.11179	2053.9
169.10104	1403.1
171.11671	3377.5
173.09598	2242.6
175.11176	1895.5
179.10638	1895.3
181.71992	1747.2
182.64554	1679.4
183.10155	6752.3
183.11678	6281.5
185.13213	7383.0
187.11154	1607.1
187.14825	3121.5
189.1274	2080.9
191.10672	2487.5
195.10161	2323.0
195.11673	4622.8
197.13235	5254.2
199.11189	1941.8
199.14815	4245.4
201.12685	2385.6
203.10567	2055.2
203.14322	2348.5
205.12244	2031.1
207.11697	2146.2
209.13222	3554.2
211.14812	4404.7
213.12766	2069.7
213.16429	2021.9
213.83672	1436.8
215.14343	2337.5
219.13734	1473.4
221.13286	3140.1
222.01854	1469.5
223.14832	5744.4
225.12787	1502.4
225.16328	5047.1
227.14282	3349.3
227.17966	2397.0
235.11128	1907.9
235.14845	4443.6
237.1637	5949.4
239.14281	1645.2
241.15869	1988.8
241.19566	2083.8
247.14774	3651.0
249.16373	5220.3
251.14252	1954.4
251.17966	4175.9
257.76767	1520.3
260.85211	1633.0
261.16318	2362.1
263.1795	3032.5
265.15872	4176.6
265.19556	2196.3
267.17462	3429.1
275.17917	1745.2
277.15881	1817.0
277.19537	2692.4
279.1741	4379.5
283.20535	1835.2
289.19565	2927.3
291.21097	4509.3
293.19165	2090.2
295.20566	2846.6
301.19427	1938.1
303.21057	3736.5
305.22617	1937.2
307.20557	1975.3
309.79739	1495.3
315.2103	2425.8
317.18979	2538.1
319.20639	2993.9
323.23639	1985.5
331.20483	1671.6
333.22128	3741.7
347.23807	2219.6
365.2095	2493.9
367.22739	1512.3
371.42691	1664.7
373.25238	4127.6
391.26312	4843.2
405.27951	2756.9
411.29031	1930.4
423.28998	5148.5
461.30487	1847.8
475.32059	3557.4
481.32925	1714.9
482.33435	1674.9
493.3313	8871.9
494.33469	2472.7
507.34616	2687.3
525.31952	1935.4
525.35748	29508.7
526.36151	5377.7
548.47693	1725.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KR
PEPMASS=525.357237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 98.0882; sirius atomic difference: 10C, 10H, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KR
SCANS=3848
ADDUCT=[M+H]+
EXACTMASS=524.349936932048
FORMULA=N/A
SPLASH=splash10-0a6r-0951010000-6b2f03d74db31a17e304
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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102.97665	1699.0
103.03899	2618.4
105.06992	66020.0
106.07302	2140.8
107.04913	5312.1
107.08191	4166.3
107.08553	64551.2
108.08901	1837.8
109.02864	2254.4
109.0648	15185.1
109.10123	47413.9
110.10455	3054.3
111.044	2642.3
111.08048	3887.1
113.05972	8043.5
113.09602	3263.2
115.05422	3709.9
117.06995	12293.7
119.07908	2157.2
119.08556	79347.9
120.08878	4278.0
121.06485	24126.2
121.10118	55813.7
122.10487	3475.4
123.08047	12571.1
123.11681	54011.7
124.12034	2278.8
125.05962	9163.1
125.09599	3978.2
127.0389	5199.3
127.07534	9639.7
128.0616	3844.2
129.06989	11694.9
131.08084	2992.8
131.08559	42140.2
132.08879	2946.8
133.06488	4753.0
133.1012	75635.6
134.10443	4347.3
135.08044	21803.1
135.11681	48363.0
137.05978	13086.9
137.09615	20330.0
137.13254	18048.2
138.09953	2349.2
139.07549	5415.7
139.11198	2712.0
141.06982	6670.2
141.09109	3666.6
143.07053	9823.7
143.08562	34455.3
144.07402	2575.1
144.08887	2754.4
145.06488	2692.3
145.10124	56673.8
146.10457	6320.7
147.08061	14207.4
147.1169	33035.3
149.09622	9057.3
149.13254	35039.2
151.07524	9325.6
151.11185	6623.4
151.14825	2202.0
153.09096	13706.0
155.07057	9383.5
155.08557	28050.6
155.10672	2830.0
157.1013	46391.4
158.10461	2800.8
159.0808	6379.9
159.11691	50257.4
160.12016	4874.5
161.09624	21711.8
161.13252	30475.0
162.09956	2063.7
163.07552	8793.5
163.11171	14844.9
163.14824	11123.4
165.09109	19133.9
166.44016	2027.3
167.08543	4451.5
167.10643	1838.0
169.08604	26154.3
169.09329	2491.4
169.0946	2964.6
169.10124	28502.0
170.08881	2563.8
170.10442	3817.1
171.08067	3024.2
171.11678	33631.8
172.1203	3210.1
173.09622	7062.7
173.13252	47723.5
174.13574	3242.8
175.11195	10731.6
175.14818	56792.7
176.15158	3968.6
177.09143	3639.8
177.12747	3740.4
177.16373	9934.6
179.07019	2473.8
179.08574	4763.4
179.10658	18583.0
180.09399	2071.9
181.08592	9910.4
181.10132	24166.6
181.1221	2453.9
182.10458	2964.6
183.10175	29532.6
183.11684	48712.0
184.12032	5140.1
185.09645	2663.3
185.13245	43798.0
187.11166	8645.8
187.14821	34270.9
188.15178	3465.6
189.09099	4669.2
189.12732	6596.2
189.16365	14259.8
191.10658	3529.9
191.14299	2298.0
193.10106	11526.4
194.10912	2382.3
195.10162	4659.7
195.11681	36174.0
196.12024	3519.6
197.0809	4271.3
197.09624	2768.0
197.11859	9023.2
197.13251	48171.5
198.13594	4334.6
199.09647	15666.6
199.1118	7224.5
199.14812	36048.4
201.11156	2547.5
201.12762	6507.8
201.16368	22612.4
202.16747	2686.8
203.10622	2256.1
203.14299	4097.0
203.17944	3882.1
205.10114	3786.6
205.12231	4740.7
205.15871	2223.5
207.10207	8869.3
207.11685	15839.4
209.11732	3758.2
209.13251	37266.8
210.13608	3242.1
211.11182	5364.0
211.14818	39885.4
212.15163	4422.3
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213.16383	22484.5
214.131	2078.5
215.14322	11055.5
215.17992	5488.8
217.1227	3141.7
217.1588	3649.1
217.31647	2028.4
219.11699	9074.8
219.17451	2828.1
221.11765	2720.9
221.13255	21067.2
222.13704	2193.7
223.09604	4316.0
223.11194	6410.9
223.13229	2332.5
223.14825	32338.8
224.15291	2320.8
225.11317	4422.4
225.12724	8839.3
225.16396	29745.2
225.9303	2117.1
227.1433	19064.3
227.17976	17615.3
228.14656	2851.4
229.15884	13866.2
229.19525	14846.9
231.11687	5297.6
231.17519	1955.5
233.11845	2136.4
233.13243	13304.4
235.13557	2638.1
235.1483	35999.9
236.15146	4769.9
237.12697	2705.8
237.16388	36761.9
238.16754	5824.8
239.14316	7843.6
239.17987	14401.3
241.15898	11016.3
241.19507	5250.6
243.13788	3205.7
243.17421	9993.1
245.13252	8005.4
245.19008	2114.7
247.14833	21182.6
248.15259	2737.9
249.12802	2342.8
249.16382	32237.8
250.16945	2679.4
251.1279	3815.3
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251.17987	26520.4
252.1843	2637.2
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253.19531	11399.3
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263.17926	21787.8
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267.17435	12306.5
267.21094	45378.5
268.21411	5661.1
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269.19006	6283.3
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271.14771	3745.8
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278.19977	2020.4
279.15964	3056.8
279.17435	6592.3
279.21063	4415.4
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281.19055	5540.6
281.22668	8210.8
283.1701	2627.8
283.2056	3274.0
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285.14932	2088.5
285.16339	3859.7
285.18506	2444.0
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287.16476	2095.7
287.17978	7900.7
289.15887	4315.3
289.19492	11125.1
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291.21069	18313.9
292.21527	2613.0
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293.2265	58997.2
293.24298	2704.4
294.22934	8773.8
295.16931	6583.7
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297.1846	3156.0
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445.34619	5269.0
451.28461	12629.5
451.31833	3413.8
452.28851	2471.3
461.34137	2411.9
463.3566	7279.4
469.29575	5268.1
471.3259	17960.6
472.32993	5683.0
479.31445	1978.6
481.36734	3296.7
489.33661	41854.6
490.34042	5513.7
507.34711	125799.0
507.38535	3680.1
508.35046	33081.3
525.35767	141969.5
526.36084	34990.9
531.50269	2558.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KS
PEPMASS=526.247408
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 98.9784) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KS
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ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
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CHROMATOGRAPHY=LC
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104.11422	3153.3
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108.01189	8867.9
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116.0708	4981.2
119.0493	5092.6
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120.08102	7291.8
121.065	8285.4
121.1013	7394.0
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124.99976	5091.2
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136.07567	2874.0
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140.0816	5754.6
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147.08041	5840.3
147.11621	8182.0
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155.08614	5097.8
157.101	12854.5
159.08057	5932.5
159.11668	10659.9
161.09601	4636.8
163.11127	3239.1
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171.11687	6953.5
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179.08676	2713.4
180.03334	2861.3
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183.08054	3328.4
183.11674	12807.9
184.07318	41126.9
185.09644	14004.2
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187.1113	7042.7
187.14648	4494.7
191.10622	3399.1
193.10078	5814.3
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197.09616	13080.5
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199.14812	6418.0
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206.04906	3191.6
207.11688	9735.7
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211.11177	20481.6
211.14771	6689.9
213.0914	3679.1
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217.12097	2501.5
218.08263	2300.4
219.11697	6494.9
221.09525	6115.6
221.13354	9943.3
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223.14764	5610.5
225.12767	12004.2
227.10635	6966.5
227.14241	14649.1
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229.15855	6048.1
233.13223	8064.9
234.07913	4848.5
235.11229	6259.6
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237.0903	3261.4
237.12752	15396.7
237.16513	2782.8
239.10629	25971.1
239.14304	15290.5
241.12129	4729.3
241.15974	3024.1
243.13788	2953.8
244.12544	2355.1
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247.10986	2782.8
247.14862	5388.2
249.12761	8183.5
249.16388	8566.2
251.1062	5799.9
251.14311	11230.7
251.17891	2314.0
253.12212	6073.8
253.15901	2815.5
255.1378	9355.1
257.11646	5236.2
259.14755	6580.5
261.16443	2540.1
263.14313	15050.8
263.17651	2891.5
265.12314	4427.3
265.15857	17116.6
267.13837	4845.9
267.17307	3721.9
269.15326	5205.4
273.12717	2626.7
275.14288	6143.6
275.17685	4533.0
277.15866	27319.7
277.19513	9528.7
279.13873	6629.2
279.17358	4949.0
281.15298	5937.1
283.16916	5802.1
286.17291	2404.6
287.14398	3454.4
287.17963	8197.6
291.13879	5522.4
291.17511	4201.8
291.20953	3968.5
293.15363	18559.9
293.18991	6288.3
293.8403	2332.3
295.17133	4037.5
295.20383	3146.9
301.19498	7017.4
303.17245	5193.4
305.15363	13829.4
305.19003	13443.3
308.20279	2896.1
309.22519	2270.7
319.20532	25045.8
321.18356	8972.5
323.20227	4433.5
329.19049	11544.1
337.2164	13538.0
347.19968	32739.2
365.21097	9012.2
532.25757	2407.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KT
PEPMASS=527.336269
CHARGE=1
MSLEVEL=2
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KT
SCANS=3850
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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129.0699	5170.0
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309.22113	10141.6
310.22461	1850.3
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331.2424	2818.3
333.22067	2386.1
339.19553	2105.4
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351.19504	2016.1
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367.26263	2864.8
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373.25391	2579.9
373.37939	1713.8
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399.26782	2303.9
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455.2944	2889.0
473.30377	6024.7
474.30792	1800.1
491.31445	12267.5
492.31769	2709.9
509.32629	25407.0
510.32822	6921.0
527.28094	2759.0
527.3363	13924.8
528.33936	4687.3
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BEGIN IONS
TITLE=GNPS2LIB000000004KU
PEPMASS=529.351552
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB000000004KU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KU
SCANS=3851
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
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115.05427	1681.5
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120.089	4957.3
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512.34497	6372.0
529.26453	2175.1
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530.35376	3313.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KV
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KV
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EXACTMASS=528.344809178438
FORMULA=N/A
SPLASH=splash10-052b-0941000000-9526df4c6bcc95e92af1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.11617	1589.3
105.06992	51366.8
105.07347	2167.3
106.07331	2756.5
107.0491	6018.6
107.08553	64897.8
108.08872	3551.3
109.06484	11562.1
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111.08035	6367.8
113.05969	3430.7
117.06992	14819.2
119.08557	39520.3
120.08915	2354.5
121.06481	5468.0
121.1012	33277.2
123.04427	3271.9
123.08049	9325.8
123.11682	8544.0
125.05975	8955.2
125.09608	4950.5
127.07533	17083.5
129.06979	6144.6
130.07782	2146.4
131.0856	26275.5
133.06485	5178.2
133.10114	55669.5
134.10458	2593.0
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135.11674	23115.5
137.09601	7612.5
137.13263	2123.3
138.05663	1470.4
139.07526	4188.6
141.0542	2449.2
141.06998	5864.3
141.09081	2421.0
142.07814	1581.3
143.06996	3704.7
143.08549	19605.7
145.06502	2521.2
145.10123	51189.4
145.10612	1083.7
146.10405	4146.2
147.08041	4011.0
147.11682	67905.7
148.12015	5250.2
149.09613	16168.1
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151.07547	8810.9
151.11209	11732.2
153.091	4378.2
153.12762	2268.4
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157.10132	21181.5
159.08034	3276.5
159.11696	39327.6
160.12025	1950.9
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161.1326	23785.5
162.09921	2084.2
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165.09108	4869.9
165.12746	3642.9
167.08566	2896.1
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169.08611	3128.7
169.10126	12980.5
171.1169	18827.8
173.09622	4985.9
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175.11177	20252.6
175.14806	4504.7
176.11482	2017.9
177.09096	3007.6
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183.10136	7242.3
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187.11156	4910.0
187.14812	12719.8
189.12741	5380.8
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191.1429	3634.1
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193.10107	4226.7
193.12228	12554.1
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201.12721	3242.2
201.16362	27734.4
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205.12297	1597.2
207.11671	8854.1
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209.1326	17138.5
210.13614	1733.4
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211.13289	3487.7
211.14821	11871.2
212.15276	1496.7
213.11183	6408.9
213.12743	5761.6
213.16377	8350.9
215.12807	3946.4
215.14311	7365.6
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219.11639	2265.5
219.13788	2867.9
221.1172	8655.9
221.13295	7446.2
223.1331	2410.7
223.13867	1631.3
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225.12746	2826.6
225.16399	10370.4
227.14294	6041.9
227.17871	7491.2
229.15887	4787.7
229.19514	9112.2
233.13243	4844.6
235.14854	9011.7
237.11176	4475.3
237.14806	1980.0
237.16411	8315.1
238.15144	1742.0
239.12764	4690.7
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240.13127	1798.3
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241.15903	3912.7
241.19504	6307.4
243.13811	2287.2
243.1747	4083.9
245.13152	2104.7
247.14809	6352.2
249.12733	1683.6
249.1514	1595.8
249.16391	10881.0
250.16902	1682.8
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251.1795	6347.8
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255.17412	4556.5
255.21049	2292.9
257.18997	23356.3
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261.14886	1790.0
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266.19907	1855.4
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273.16397	3451.8
273.22137	5343.8
275.17944	4984.9
276.08771	1597.6
277.15909	3423.1
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280.21396	2891.9
281.19016	10924.0
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283.20554	12562.2
285.18472	2857.5
287.1792	3373.6
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291.21072	2608.2
293.22665	2989.9
295.17047	2772.8
295.20523	2175.1
297.18506	2526.6
297.22089	8294.0
299.20041	3396.5
299.23615	1973.3
301.1796	3273.7
301.1954	3299.3
301.21533	2462.8
303.21091	6832.5
305.18951	2477.0
305.22577	2277.9
307.20526	3448.1
309.18481	4551.8
311.20068	2364.8
313.1958	1770.2
313.2149	2526.5
315.2128	1808.5
315.23193	5215.4
317.22574	4339.9
319.18951	4984.5
319.20593	2579.7
319.24188	13955.3
321.22177	2972.7
323.20026	2389.1
327.1944	2210.1
329.22647	4178.6
331.18915	2145.5
335.23682	2938.5
335.27148	1791.1
337.25253	5245.7
341.21191	2531.7
343.2421	5382.7
345.20474	1774.8
345.25717	4725.7
347.23788	3781.6
349.20053	6014.3
361.25284	3219.0
362.25507	2098.2
363.2157	3424.0
369.25763	3979.1
377.24792	2398.0
377.28342	3073.7
379.26285	2069.8
385.23822	3297.4
387.26773	2477.1
393.24454	2628.0
399.25302	2782.8
401.24841	2322.7
423.25336	2757.0
423.29126	1698.8
431.32956	4340.6
437.26883	3468.1
449.34119	6275.7
455.27896	1868.0
457.30789	9584.4
465.33716	1962.5
467.34903	2302.9
475.32037	14107.5
476.32352	3210.1
478.28836	1934.5
493.33118	37570.5
494.33304	9907.4
511.34177	37115.9
512.34473	9402.4
529.35193	20792.1
530.35498	5471.8
537.79791	1862.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KW
PEPMASS=529.354065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=22.9354
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 102.0851; sirius atomic difference: 9C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KW
SCANS=3853
ADDUCT=[M+H]+
EXACTMASS=528.34676494
FORMULA=N/A
SPLASH=splash10-0imi-1964730000-600703221fc99648aa03
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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73.66992	260.0
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78.62176	252.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KX
PEPMASS=535.323213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 108.0542) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KX
SCANS=3854
ADDUCT=[M+H]+
EXACTMASS=534.31591331
FORMULA=N/A
SPLASH=splash10-000i-0455490000-78450dbb9847d6cd389f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KY
PEPMASS=537.290673
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 110.0217) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KY
SCANS=3855
ADDUCT=[M+H]+
EXACTMASS=536.28337309
FORMULA=N/A
SPLASH=splash10-059i-2953200000-23a77a7ca2c5a23d9976
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1911.1665	192.0
1912.27026	216.0
1912.69629	276.0
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1914.32227	224.0
1914.505	184.0
1914.86157	96.0
1916.78442	244.0
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1920.87708	112.0
1924.58154	200.0
1925.349	236.0
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1926.33484	176.0
1927.39941	304.0
1929.78259	252.0
1931.13635	276.0
1931.71289	284.0
1932.80518	120.0
1933.84534	212.0
1934.78076	232.0
1934.98193	208.0
1936.84485	292.0
1939.49658	208.0
1939.83801	136.0
1941.07263	268.0
1941.81714	260.0
1942.51794	180.0
1944.47217	260.0
1945.57544	180.0
1946.20825	180.0
1950.36719	192.0
1951.45593	148.0
1952.5625	196.0
1952.65039	172.0
1953.40588	292.0
1954.11755	232.0
1957.51978	124.0
1959.33191	216.0
1966.07788	272.0
1967.25024	240.0
1967.55884	228.0
1967.78015	208.0
1968.7406	208.0
1971.28162	208.0
1972.72937	176.0
1973.32092	256.0
1978.00378	136.0
1978.22485	300.0
1980.71008	216.0
1981.86914	180.0
1982.18774	148.0
1983.59521	260.0
1984.4718	184.0
1985.42834	224.0
1986.3584	120.0
1991.89062	180.0
1996.08032	324.0
1996.37341	276.0
1997.3595	280.0
1997.44824	212.0
2000.31897	144.0
2000.65674	232.0
2000.74573	204.0
2003.15601	228.0
2004.11707	148.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004KZ
PEPMASS=537.320059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 110.0511; sirius atomic difference: 10C, 6H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004KZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004KZ
SCANS=3856
ADDUCT=[M+H]+
EXACTMASS=536.312759027842
FORMULA=N/A
SPLASH=splash10-01p6-0953100000-597c4aa434edbcb85bec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05975	9606.0
105.06982	23496.5
106.07317	2721.1
107.04907	2272.9
107.0855	23679.5
109.06475	9258.0
109.10114	28279.0
110.10445	2239.6
111.04402	10362.6
111.08037	10121.1
113.05978	3266.0
113.09606	83294.0
114.0995	2824.1
115.03895	1831.7
117.06978	5668.7
119.08556	15847.2
121.06474	9496.6
121.10111	20847.6
122.10464	3418.5
123.04377	3992.9
123.08038	14285.7
123.11674	9282.8
124.08369	2230.8
125.05966	2260.4
125.09604	32525.7
127.07542	2799.5
127.1117	3509.8
128.06209	1709.6
129.05446	4782.5
129.06984	4683.1
131.08542	18159.5
132.0889	2316.2
133.06479	2704.9
133.10123	8106.3
135.0804	12065.3
135.11678	13960.3
137.05957	2416.0
137.09607	8958.4
138.62552	1729.7
139.03906	2065.3
139.07541	5055.5
139.11172	9925.9
141.09099	16204.9
142.07735	1909.8
143.08533	10365.8
143.31921	1697.1
145.06456	2373.1
145.10106	23608.9
146.10454	2272.3
147.08044	9245.3
147.11696	9337.6
148.08398	2172.5
149.09622	8274.4
151.07532	4725.0
151.11153	9106.0
153.05463	16496.4
153.09036	2218.7
155.07033	2831.1
155.0853	4856.1
155.10666	6612.0
157.10118	15396.0
159.08051	6913.6
159.11693	13643.9
161.09598	5466.1
161.13252	7050.7
163.07527	6039.7
163.11165	12084.5
164.11536	2603.1
165.09087	6079.0
165.12744	2167.3
166.15028	2219.4
166.65683	2438.0
167.07024	3554.9
167.10663	1743.0
169.0862	2075.8
169.10117	11620.1
170.95822	1483.4
171.11681	12306.3
173.09589	8804.0
173.13231	7536.3
175.07503	2349.1
175.11165	4840.9
177.09105	2108.7
177.12755	6539.6
179.10637	4146.6
181.08603	5650.7
181.10104	4988.1
181.12251	4039.3
182.10957	2171.2
183.10184	4983.9
183.11685	25725.6
184.11989	1670.1
185.08086	9877.9
185.09605	3109.5
185.1324	18025.4
187.11157	6393.3
187.14803	5778.2
189.09027	1928.8
189.12724	4316.6
191.10663	8524.1
192.10991	1915.3
193.10097	2717.2
193.12209	2522.6
193.67981	7463.1
193.68791	1702.6
194.18169	4777.9
194.68845	1655.7
195.06483	2261.6
195.10138	2948.1
195.11661	14822.9
195.13791	1565.5
196.12009	1601.7
196.18051	2805.8
197.08041	3297.4
197.09621	2068.4
197.13225	16509.3
198.30022	1626.2
199.09709	2708.2
199.11153	8237.9
199.14809	5228.3
201.12708	4757.9
203.14334	3895.3
205.1227	2077.3
207.10156	3772.2
207.11653	8858.0
209.08073	2569.7
209.11697	6898.6
209.13217	14720.9
211.11122	7822.9
211.14821	11949.6
213.12729	7436.1
213.16359	10620.2
215.14355	2179.6
219.1167	4750.5
221.13255	11055.9
221.18732	2015.0
222.14029	2786.4
223.11165	4355.6
223.14824	18864.3
224.21211	7005.2
224.64969	1604.2
225.12749	6606.8
225.16353	9309.5
226.22752	3106.1
227.09149	4004.5
227.14316	6793.3
227.17935	2844.6
229.15857	2258.6
231.1378	3571.3
231.17389	3200.1
232.12547	1645.5
233.13266	5915.0
235.14824	12078.2
236.1205	2315.3
237.12744	4250.5
237.16357	15962.7
238.16757	1893.6
239.14287	8171.0
239.17912	10055.1
241.15854	4615.9
245.13284	4311.2
245.15303	1891.8
246.13982	2009.4
247.14803	9667.9
248.15508	2693.3
249.11276	1851.2
249.12791	3972.6
249.1515	1864.8
249.16386	11873.3
251.12901	4011.3
251.14319	12512.5
251.17905	8914.4
251.71017	1747.0
252.14687	1628.5
252.24382	4744.0
253.15924	8101.9
255.17392	6578.0
257.18991	6263.8
259.14795	5576.7
261.12598	2580.7
261.1637	11837.0
262.16959	2319.0
263.14291	9094.3
263.17938	6738.4
264.14825	1897.8
265.15869	11058.9
265.19473	2805.2
266.25946	16989.1
267.17459	5142.2
267.26212	5031.4
268.27444	6644.1
269.13821	5612.1
269.18997	3284.2
269.27631	1940.4
271.14795	2569.7
273.16364	5300.9
275.12872	2022.7
275.14307	2940.5
275.17886	7667.8
277.15863	5525.0
277.19458	11173.2
279.17426	7414.2
279.21085	3032.5
280.27509	2175.6
282.29022	2218.3
283.16974	2578.3
285.16431	2156.7
287.17932	3710.9
289.15857	2010.1
289.19519	8888.5
290.2012	3251.3
291.17419	4863.8
291.21014	10286.6
292.27463	1953.9
293.1524	2846.9
293.18997	5451.1
293.22638	3933.4
295.16949	2380.2
295.20486	8926.1
297.18375	1709.6
299.17999	3227.3
301.19498	6524.8
303.17422	4510.8
303.21042	2665.4
305.19012	4175.9
305.22629	6309.2
307.2052	3817.1
309.22107	2462.5
313.19504	2689.6
314.2023	2600.1
315.17465	1893.0
315.21094	9256.6
316.2146	1991.6
317.18948	6659.7
317.22638	6204.2
319.1691	2001.7
319.20593	8033.6
319.24155	2125.5
321.18396	2473.8
321.22067	2040.1
321.30862	2314.2
323.23676	1912.4
329.22729	2282.5
331.20569	4480.4
333.22147	19273.8
334.22528	1897.1
335.23691	6968.6
343.24222	3070.4
345.22141	1799.0
345.25766	2595.8
347.23706	3685.5
349.2168	2067.5
351.23166	2294.4
353.21097	1991.4
355.24194	2125.5
359.23709	2176.1
361.25226	9456.7
363.26859	4936.7
365.21118	3306.8
367.22638	3769.3
371.23639	3429.9
373.25269	11675.5
374.25854	4363.7
374.31589	2189.7
386.35291	49573.6
387.23105	2394.8
387.26791	2557.0
387.3559	18945.9
388.36908	15469.8
389.24753	4108.8
389.37106	3142.5
391.26309	36436.7
392.26706	5385.5
403.26328	2272.3
405.27875	2758.8
412.36856	6898.8
413.37195	2090.2
414.38358	3125.0
419.25839	2101.7
419.29428	3676.4
421.27307	5370.0
425.28473	2186.2
431.2561	3175.2
443.29446	8817.5
449.30481	5249.1
457.83301	2430.9
461.3046	7551.3
462.30847	2724.0
469.27524	3024.0
475.32068	11095.6
476.32297	3128.3
487.28394	3618.4
493.33105	89140.4
494.33481	21894.7
505.29346	2449.0
509.59976	1948.9
519.30988	6549.6
526.43628	15748.5
527.44019	10026.9
528.45166	8025.0
537.32025	32403.1
538.32501	5171.9
542.46869	2520.4
552.45081	2914.6
553.45654	2356.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004L0
PEPMASS=537.320391
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 110.0514; sirius atomic difference: 10C, 6H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004L0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004L0
SCANS=3857
ADDUCT=[M+H]+
EXACTMASS=536.3130908683451
FORMULA=N/A
SPLASH=splash10-014r-0941110000-128eaf56acb210d9b42c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.64639	1638.1
103.05406	1550.8
105.06987	23179.3
107.04901	7796.3
107.08197	2372.3
107.08551	30523.5
108.0888	1780.6
109.0648	7870.5
109.06822	1769.9
109.10113	18503.2
110.10454	2217.7
111.08025	1962.9
113.05952	2964.3
117.06986	30882.6
119.04909	4793.0
119.08549	33638.6
120.08889	4730.6
121.06475	12194.1
121.10118	20639.0
122.10466	2642.9
123.08037	4541.9
123.11679	22204.7
124.11985	1559.8
125.02339	2131.7
125.05958	3317.0
125.09618	2762.5
127.07549	4059.3
128.06207	2982.5
129.06985	12250.3
131.04909	7074.9
131.08548	23913.0
132.08894	2149.4
133.0648	7916.0
133.1011	24030.0
134.10437	4213.1
135.04419	2355.8
135.08041	15760.8
135.11674	19524.2
136.12016	1804.0
137.05986	4287.3
137.09592	8018.9
137.13242	3615.3
139.07529	2732.5
140.58739	1582.4
141.06975	6534.2
143.07063	1876.8
143.08546	17119.4
145.06487	13495.6
145.1012	18318.1
146.10452	2701.5
147.08041	9912.5
147.11674	14816.8
148.12003	2329.0
148.2993	1759.2
148.90199	1563.7
149.05983	4423.3
149.09612	5311.5
149.1324	10154.2
151.07541	4770.7
151.11162	1896.1
153.09102	4943.4
155.07086	1673.0
155.08549	8156.2
157.06479	3014.7
157.101	9838.5
159.08043	5725.2
159.11687	14946.1
159.30133	1964.8
160.12001	2280.7
161.05983	3229.1
161.09619	11114.0
161.13263	9532.0
162.13599	2226.9
163.07535	9534.1
163.11174	6064.0
165.09096	11806.0
167.08575	7665.2
169.0649	3327.5
169.08578	6846.8
169.10121	15114.3
170.10477	1584.0
171.08047	6406.3
171.11684	16289.3
171.74451	1650.8
173.05992	2199.1
173.09612	7214.7
173.13252	14971.1
174.1351	1629.2
175.07535	4831.7
175.11221	2108.3
175.1481	15308.3
177.0907	3427.3
179.08551	6015.3
179.10684	5805.0
181.08572	7849.8
181.10098	11760.9
183.08028	5806.3
183.10158	16730.2
183.11688	15760.2
184.1199	2053.7
185.0961	5543.1
185.13252	12468.5
187.07541	6664.9
187.11179	6826.8
187.14804	18570.4
188.15123	1647.3
189.09114	7562.4
189.12717	1865.6
189.16418	2778.6
191.10672	1976.1
193.10129	5058.0
193.89169	1744.3
195.08022	3387.6
195.10159	2383.0
195.11693	7986.7
197.09612	7412.3
197.13213	4788.9
198.12151	1645.5
199.07536	2639.5
199.09653	2231.1
199.11176	4588.2
199.14813	9803.5
201.09077	5255.0
201.16356	6616.8
203.10696	2191.8
205.08636	1803.8
205.10126	3546.7
207.10109	2922.0
207.11719	8061.1
209.0959	3457.7
209.117	3202.3
209.13248	6862.6
211.11134	8605.8
211.14818	5425.4
213.09084	3681.6
213.12741	3448.7
213.16396	5682.1
215.1069	4435.1
217.10042	2476.9
217.12251	3330.4
219.11661	7267.5
221.09566	2611.6
221.13269	8054.8
223.11201	6726.7
223.14798	7423.4
225.09067	3673.5
225.12733	3015.9
225.16362	7374.1
226.13013	1695.1
227.1066	5548.7
227.17963	7808.1
229.12218	7686.9
231.11659	4270.0
231.13844	1745.4
233.11699	1991.7
233.13261	6864.7
235.11176	4322.3
235.13303	4318.8
235.14822	7462.7
236.15291	1976.0
237.09102	1951.6
237.12773	6127.4
237.1638	3774.5
239.10707	4650.6
239.17961	4948.4
241.1228	9795.1
241.15854	2212.5
242.12607	1814.0
243.10117	1679.5
243.13785	2159.5
245.11818	1833.4
245.13216	4182.9
247.11189	1975.5
247.14822	4957.4
249.12746	4723.7
249.16386	5263.4
251.10632	3456.4
251.14323	3509.7
251.17973	4894.8
253.12273	3675.5
253.1588	3448.7
253.19485	2802.0
255.13829	3542.9
257.15427	1932.6
259.14813	3465.0
261.16443	4693.3
263.10751	2160.0
263.14328	3785.8
263.17984	2162.6
265.1221	3533.6
265.19464	2694.5
267.13797	6822.7
267.17422	9117.9
269.1521	1955.8
269.19019	2502.7
271.13336	2906.3
273.12854	1677.6
273.16382	3750.1
275.14307	3106.3
275.17929	3893.6
277.12259	1851.8
277.15826	3941.6
277.19528	3428.1
279.13776	8157.4
279.17429	14545.8
280.17786	2047.7
281.15414	4985.2
281.18997	3839.0
283.1333	2419.3
283.17065	2559.4
285.16342	2968.9
285.18552	8138.4
287.12793	2166.6
291.13834	1854.4
291.17499	2014.1
291.21143	2563.2
293.15372	2368.3
293.18939	1732.7
295.16885	5804.5
295.20596	1794.1
297.16452	2459.4
297.18497	10783.1
298.18808	1746.1
301.1434	2439.7
301.15839	2590.6
301.19574	2212.1
303.17471	2631.5
305.15393	4873.8
305.19043	9005.8
307.16992	3479.2
307.20609	2479.4
308.15625	1905.8
315.21024	2467.7
317.15414	3283.3
319.16983	4428.6
319.20581	4648.9
321.18484	9289.2
321.22147	4539.6
323.2009	15148.1
324.20309	1961.0
327.15891	1851.8
331.2417	1878.9
333.18613	2367.5
335.20154	2865.1
337.18161	1580.0
337.21622	15645.7
338.21954	2197.8
339.19547	3032.3
339.2323	2385.6
343.20636	2468.6
345.18652	2573.9
355.24356	1916.1
357.18475	2880.8
357.25784	2630.2
359.23724	2301.2
361.21634	4040.2
363.23315	2413.5
371.20135	1818.5
373.2522	1998.0
377.24829	6512.0
381.25751	1727.7
387.23022	2297.5
393.20953	1755.8
395.26016	2454.6
397.19925	1618.1
399.23117	2211.6
399.26965	2408.8
401.1958	2376.0
401.24713	4304.8
403.2634	4805.6
405.24319	2822.0
417.27908	2221.9
419.25864	3530.4
427.26382	3890.3
434.13962	2098.5
435.28845	2792.1
437.28125	2473.0
443.54767	1729.6
445.23996	1955.6
445.2749	5289.2
452.42865	1896.7
455.29382	9676.8
457.31015	6726.0
458.31396	2390.2
463.25037	2839.0
463.28378	7587.4
465.27811	4090.4
473.30591	8848.6
475.31989	11044.8
476.32205	2338.1
483.28983	12080.7
484.2912	3157.1
491.31393	8468.5
493.33218	7027.9
501.29959	32536.9
502.30496	7329.9
519.31006	44606.6
520.315	14868.9
537.32092	69118.3
537.36163	3283.0
538.32367	14695.4
541.15167	1736.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004L1
PEPMASS=539.32127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 112.0523; sirius atomic difference: 6C, 8H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004L1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004L1
SCANS=3858
ADDUCT=[M+H]+
EXACTMASS=538.313970249575
FORMULA=N/A
SPLASH=splash10-067m-0940000000-b93a7e93ca3fbbb1bcbe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05973	7898.7
101.91894	1629.6
103.05422	3698.0
105.06985	69861.2
106.07336	4347.3
107.04903	19954.0
107.08547	43588.2
108.08881	2199.9
109.06476	11987.3
109.101	9992.2
111.04404	10539.4
111.08034	20159.8
113.02326	17352.2
113.05956	11749.0
113.09623	9150.0
115.03895	16538.5
115.05415	1991.5
115.07518	5448.9
117.06603	2556.0
117.06979	29231.2
119.04917	2923.9
119.08121	3682.1
119.08548	62460.0
120.08881	3168.1
121.02835	2810.9
121.06477	31250.9
121.10107	16314.7
123.04407	14256.8
123.08032	28774.0
125.05967	14593.4
125.0961	3335.2
127.07539	2595.9
128.06203	1971.1
129.05446	6980.8
129.06981	27852.5
131.0338	2042.8
131.0491	5298.5
131.07004	4044.7
131.08546	77027.6
132.08867	3770.2
133.06461	7596.0
133.10114	48547.0
134.10489	1742.9
135.08038	20423.5
135.11662	8702.2
137.05963	5879.5
137.09604	18372.5
139.03888	5466.0
139.07539	7706.2
141.05449	56156.1
141.06975	15059.1
141.0909	10230.8
143.07019	7431.4
143.08548	62466.7
144.08855	2254.6
145.06462	7912.9
145.10112	54225.4
146.10402	3959.6
147.04396	1936.6
147.07436	2847.5
147.08031	49658.3
147.08582	3740.4
147.11671	14793.3
148.08401	2851.3
149.05965	18706.8
149.0961	22360.3
149.13245	2475.5
151.07527	5849.6
151.11166	3523.3
155.07027	16721.5
155.08542	24939.6
155.10664	4483.1
157.04956	6383.0
157.06458	3240.3
157.08617	2352.6
157.10117	50771.2
159.06516	22708.9
159.08043	13247.0
159.11681	32179.9
160.12007	2094.9
161.09613	18614.0
161.1324	6831.0
163.07513	11410.8
163.11182	10681.7
163.6255	1607.4
165.05464	7652.3
165.091	36535.2
166.08615	4140.4
166.09328	2040.9
166.64973	1622.1
167.07024	66769.0
167.0853	9509.0
168.0735	6040.5
169.08603	4059.1
169.1011	40836.8
170.10394	1837.6
171.08026	11239.5
171.11676	29325.0
173.08081	6830.2
173.09604	16405.1
173.13248	33433.7
174.09952	1606.6
174.13582	2042.2
175.07545	10519.7
175.11159	12563.6
177.091	14151.4
177.12703	8447.2
178.09357	1754.6
179.07013	1983.0
179.08524	2850.2
179.10667	4864.3
181.08592	12972.6
181.10114	18580.5
181.12204	2113.6
183.06485	4081.5
183.08002	2654.3
183.10135	3374.3
183.11678	44435.1
184.12024	5354.2
184.56813	1701.2
185.08095	22183.5
185.09598	5534.4
185.13235	48848.1
185.14043	3093.7
186.13571	5884.4
187.11163	5843.9
187.14778	8075.1
189.09096	23378.6
189.1272	8718.6
189.16325	2224.4
190.09445	2069.9
191.07021	5358.0
191.10664	8158.0
193.08595	23355.7
193.10086	10629.4
195.10133	2211.9
195.11674	19333.3
197.09576	3363.2
197.13229	35518.4
199.07509	1951.7
199.0963	6985.2
199.11151	15399.1
199.14804	66814.3
200.15138	6913.0
201.09097	15451.4
201.12729	13424.5
201.16345	5123.3
203.14272	3662.9
205.10075	2892.7
207.06544	2085.0
207.10147	58229.7
207.11607	12103.3
207.13809	2211.6
208.1048	4866.7
209.08069	9863.4
209.13226	21878.3
211.09634	45947.1
211.11128	2715.3
211.14809	15245.0
212.09917	4276.3
213.12721	7749.8
213.16391	12385.3
215.14296	14718.7
215.17903	3834.6
217.08571	3158.0
217.15863	27725.4
218.16235	2657.9
219.10146	27491.8
219.11685	5692.2
221.132	11527.6
223.1481	19474.9
225.11203	52024.2
225.12677	5218.1
225.16373	47002.2
226.11536	2450.8
226.16719	5112.6
227.09116	4953.7
227.14301	9111.4
227.17938	6697.4
229.10736	2632.1
229.15875	1996.0
231.11624	2350.7
231.17403	5438.9
233.13242	7178.9
235.14798	16505.2
237.10025	3601.6
237.11205	59272.6
237.12515	3175.2
237.16385	9123.8
238.11552	3524.5
239.14288	4582.8
239.17941	9240.5
241.15839	17452.4
242.16116	2596.9
243.12318	8248.1
243.17422	42330.7
244.17787	6891.8
245.132	2445.5
247.14786	6714.2
249.16351	15349.1
251.12804	2622.2
251.14258	4527.6
251.17912	20254.8
253.10661	7160.7
253.15845	7230.0
253.19487	3587.1
254.04694	4835.4
255.12253	14547.1
255.17401	3708.0
257.13223	2478.7
257.18958	4893.3
259.14789	4169.0
259.16898	7008.6
260.15604	2811.4
261.16354	6267.6
261.18445	2040.0
263.17889	5054.5
265.15884	2978.3
265.19525	7301.7
267.17389	10872.2
269.13953	2152.1
269.18951	17305.4
273.13278	4434.4
273.16388	3827.1
275.17874	6469.7
277.19485	10744.6
279.12247	2510.1
279.17438	2125.6
283.20596	4158.3
285.18448	6547.4
287.19989	4734.1
291.21024	4796.4
293.19025	7215.9
293.22644	2156.1
295.20563	12497.7
301.19458	4512.2
303.19452	2498.4
303.21057	3549.9
309.22113	4102.7
311.16333	2477.3
311.20062	3782.4
313.21564	4637.1
319.20517	3302.7
321.22092	3086.0
327.22983	2153.5
329.17361	3746.3
331.18829	2372.6
335.23682	2454.2
337.21606	3935.4
347.18466	3760.3
353.24786	3823.1
357.1015	1839.2
365.19507	2009.9
389.24753	2277.1
394.37494	1876.1
405.24258	3266.1
423.25308	4166.6
431.25876	3592.5
439.13095	4098.5
441.26471	5128.1
447.34537	1851.5
449.26794	6222.1
450.27133	2788.7
467.27878	9602.6
468.28217	2676.0
485.28836	10985.2
486.29269	3511.0
491.97723	2116.7
503.30005	2524.2
531.83124	1985.6
539.24438	2280.8
539.28101	2833.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004L2
PEPMASS=540.349809
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 113.0808; sirius atomic difference: 6C, 11H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004L2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004L2
SCANS=3859
ADDUCT=[M+H]+
EXACTMASS=539.342508953367
FORMULA=N/A
SPLASH=splash10-007o-0942221010-2d86d9cc81a987087718
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.08691	5663.8
103.0325	20689.1
103.05423	8130.5
103.06772	2032.7
104.10616	2162.7
105.0333	3549.0
105.04472	3004.2
105.04809	2044.6
105.06994	190768.6
106.07339	11061.5
107.04919	106312.4
107.08556	107885.0
108.05246	7832.5
108.0808	4812.5
108.08878	6760.4
109.06484	48409.3
109.10129	32630.0
110.06014	5088.9
110.06831	4472.9
110.10435	2223.7
111.04418	4605.2
112.07561	4920.1
113.05968	4390.8
113.07087	10846.7
113.26121	2291.9
113.52835	2180.4
114.09135	17427.5
115.0543	13949.6
115.07522	2833.8
115.55383	2486.3
117.06991	233058.7
118.06518	30399.6
118.07335	16896.5
118.07713	3802.1
119.04919	39256.9
119.06843	3528.8
119.08558	229215.5
120.052	3060.3
120.08074	3679.6
120.08894	18468.5
120.09288	3556.3
121.02863	2715.4
121.06482	78632.4
121.1012	64731.4
121.1052	1694.2
121.5862	5750.8
122.0599	2675.1
122.06816	5306.6
122.10459	5737.8
123.04405	6991.4
123.08046	43644.3
123.11676	6617.8
124.07561	7175.9
125.05963	10607.4
125.09608	3657.2
125.59938	3165.9
126.10181	3371.5
126.58894	5574.4
127.05388	2599.3
127.07529	8040.4
128.06218	11859.4
128.11801	4004.4
129.0545	5122.5
129.06989	107062.2
129.10217	6704.5
130.07329	3984.5
130.07773	4422.3
130.09752	168567.2
130.59155	2275.1
131.04916	50243.4
131.08556	201440.9
131.10078	7664.1
132.05263	2747.5
132.08896	25183.0
132.09338	3826.6
132.10202	11769.1
133.0648	134700.7
133.10117	94913.1
134.06808	13439.0
134.10454	9045.2
135.08044	38502.6
135.11679	21900.8
136.07054	2765.4
136.07568	51992.8
136.08363	3072.3
136.11969	2915.5
137.05972	8236.4
137.07887	6010.2
137.09601	20982.0
138.09119	9540.3
139.08673	3451.5
141.0547	2997.2
141.06981	41119.6
142.07289	3827.3
142.07771	8009.5
143.0488	3271.9
143.08559	120025.3
143.59943	4904.8
144.08092	11333.8
144.08867	11808.4
144.1133	12723.7
145.06483	119700.6
145.10123	201823.1
146.06804	14753.8
146.10448	19790.4
146.10944	4529.7
147.0441	4887.1
147.05872	14326.1
147.08046	121786.0
147.11687	88374.6
147.59418	3535.5
147.61224	4205.6
148.07582	8393.0
148.08365	11478.0
148.12001	6469.7
149.05978	11661.3
149.09624	49410.2
149.13249	10415.5
150.09125	6192.2
150.09938	2879.5
150.10454	2676.7
151.07542	10443.5
151.11156	4739.9
152.60478	4788.1
153.07007	10871.5
153.0912	2295.2
154.07784	3615.0
155.07944	5095.1
155.08554	95415.0
156.08904	9301.2
156.11333	16185.0
157.06496	42325.0
157.10141	181575.5
158.06789	3100.0
158.10437	18797.0
159.08055	72658.8
159.11696	114374.5
159.2244	2398.7
160.08371	10574.2
160.12018	9874.3
161.05981	8071.5
161.09615	56011.2
161.13252	40864.4
161.60997	9248.2
162.09142	19944.5
162.09917	5544.4
162.11116	3161.9
162.13547	3578.6
163.07552	9821.8
163.09427	2521.1
163.11157	11345.0
164.10706	7164.5
164.11473	3276.2
164.14343	5602.9
165.06989	11483.1
165.09105	49816.4
165.12711	5159.7
166.07768	2701.2
166.09447	8407.9
167.07057	3211.5
167.08568	42018.4
168.07172	2568.4
168.09425	4290.5
169.06497	12872.9
169.10124	97497.9
170.07288	4044.9
170.10338	11262.0
170.11055	3677.3
170.61537	8289.7
171.08064	43979.9
171.11691	92962.0
172.08372	3976.3
172.11929	4272.1
173.09615	56593.3
173.13274	56864.8
174.09184	3198.5
174.09924	8704.8
174.12376	187317.1
175.07561	8162.3
175.11189	31366.7
175.12712	10536.0
175.14822	5777.5
176.10713	3997.7
176.11514	4341.6
177.09114	8602.8
177.12718	8089.8
179.08551	19894.9
179.10692	3089.6
180.0938	3003.4
181.08498	2822.3
181.10124	59868.7
182.10301	3694.1
182.10927	8495.7
182.1541	7519.1
183.06532	2332.5
183.08054	42661.9
183.11688	99317.5
184.08342	3204.1
184.11267	2526.1
184.1201	9722.8
185.09618	126636.0
185.12431	4916.0
185.13254	63824.5
186.0916	5243.3
186.0995	18362.5
186.13576	9146.4
187.11174	30333.0
187.14813	78537.8
188.10701	4117.6
188.11505	3175.4
188.13942	4534.4
188.15137	8366.2
189.09117	8654.5
189.12747	10173.6
189.13902	4085.5
190.1227	5522.5
191.08513	20976.2
191.1067	7249.6
192.09372	4960.5
192.13774	2806.9
193.08594	4398.8
193.10123	31324.4
194.10406	3488.0
195.08069	11033.2
195.1026	4183.8
195.11691	64537.1
196.0892	3564.5
196.12057	8650.9
197.09616	47378.0
197.13252	148584.3
198.13625	12047.5
199.11179	33091.3
199.14804	44032.2
200.11479	3173.8
200.1508	3101.3
200.15665	2940.2
200.16476	5785.3
201.09111	7125.9
201.12737	26487.5
201.16365	2801.5
202.12251	15668.4
202.1308	4478.6
202.14363	6911.6
203.10635	10553.4
203.14299	10201.4
206.16518	4368.4
207.08092	3519.9
207.11681	50856.8
207.14915	4925.2
208.11957	5942.7
208.15213	2445.0
209.09641	14085.7
209.12296	3473.2
209.13255	53656.8
210.10416	5645.7
210.14038	4464.0
211.11176	22758.9
211.14818	39829.1
212.15138	7116.2
213.12746	24857.5
213.16414	13688.5
214.13084	4216.4
215.10658	4441.9
215.14326	59185.2
215.15382	5684.8
216.1465	9327.0
217.1012	7545.9
217.12286	5228.3
218.10489	2466.8
218.15514	2675.3
219.1171	27976.9
219.13805	3506.1
220.12097	2643.6
221.09575	7581.9
221.11635	3185.6
221.13268	41196.0
222.13763	6931.1
223.11186	23390.0
223.14821	44082.1
224.15202	5499.5
224.17543	16268.9
225.12749	87773.7
225.16396	27009.8
226.13121	9319.6
226.1713	10071.9
227.10641	5355.5
227.14339	17088.3
227.17917	10622.9
228.13808	3996.7
229.15868	4173.9
230.64311	2831.7
231.11703	7129.3
231.13751	4020.8
232.12398	3615.9
232.16957	3565.8
233.09624	3661.7
233.13254	25791.2
234.13676	10326.0
235.11234	12329.9
235.14839	40465.6
236.1169	4190.4
236.15388	7941.7
237.12744	15319.1
237.16389	51287.0
238.16742	5098.8
239.14305	13593.7
239.18002	14315.6
239.64896	3252.6
240.65637	3199.4
241.12273	4172.0
241.15852	6132.9
242.1864	519690.9
243.1178	5115.6
243.13812	128540.5
243.19017	53346.2
243.65195	5022.8
244.14159	20213.6
244.16576	53183.4
245.118	4158.2
245.13268	11550.5
245.15393	3527.9
245.17361	13592.0
246.13646	3890.7
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247.14819	31795.8
248.15338	5537.9
248.65427	3751.9
249.12733	12048.3
249.16429	30639.6
250.1315	3209.8
250.1707	4181.5
251.14336	13785.2
251.17934	22952.2
252.18398	4097.6
253.12163	3282.0
253.15868	27730.8
253.19482	8502.5
255.13824	4520.6
255.17439	9310.2
257.13156	5385.6
257.15332	3176.6
258.1814	22171.4
259.11279	3629.7
259.14777	68098.1
259.1843	4059.5
260.15225	9943.2
260.16464	168912.0
261.12778	12069.3
261.16669	37673.4
262.16965	5183.8
263.12814	2436.8
263.14304	12546.8
263.17972	27176.6
264.18427	2907.1
265.14502	4774.8
265.15878	18334.2
265.19501	9746.0
267.13791	3950.1
267.17447	6573.7
267.68088	3338.4
268.20197	97839.8
269.15384	3960.8
269.19159	4212.8
269.20551	15529.9
270.13962	3131.0
270.18109	23838.9
270.21707	3013.8
271.14847	10893.7
271.16891	5279.5
272.15546	6619.0
272.19681	6737.3
273.12756	4928.8
273.16351	18401.7
274.13519	2851.3
274.1687	5462.8
275.14304	6327.5
275.17944	21120.0
276.18518	7288.0
276.68683	3230.5
277.15863	15529.2
277.19522	13734.2
278.20099	3267.1
279.13788	3804.8
279.17465	15640.2
281.18982	9573.3
282.18552	7073.7
283.14838	7391.9
283.16962	9576.0
284.19812	4069.6
285.1633	21023.2
286.21298	10684.8
287.14261	9426.2
287.16464	3352.5
287.17859	18846.0
288.19199	42981.7
289.15845	9216.6
289.19501	21219.7
290.19803	4596.3
291.17429	13212.1
291.2106	9036.6
292.21838	20169.7
293.15427	5450.0
293.19019	7426.6
293.22214	5191.2
294.21762	16029.4
295.14828	3431.8
295.16968	6321.8
295.22168	2601.5
295.69437	3921.4
296.19702	12817.7
297.16409	9459.5
297.18448	3452.7
298.1998	3082.4
298.21484	3597.9
299.17957	12028.3
301.15814	5129.3
301.19476	11533.9
302.20416	9287.1
303.13864	3400.2
303.17447	10316.0
303.21094	11836.2
305.15366	3937.9
305.18958	19526.1
307.16849	2936.8
307.20587	9258.7
309.16531	4301.3
309.18448	4772.6
309.20236	4214.3
310.17355	2566.3
310.21234	16350.6
310.69946	4171.3
311.18015	4889.0
311.21634	4277.6
312.18576	3850.4
312.22812	14937.3
313.15848	5021.0
313.19543	12489.4
314.20801	29078.7
315.17453	8600.3
315.21091	15945.5
316.21304	4276.1
317.18997	10982.9
317.22668	3856.5
319.20538	12953.1
320.21371	14424.8
321.18515	4875.8
322.21335	12196.9
323.18008	3036.2
323.20044	5021.6
325.19449	7172.9
327.17371	7687.0
327.20972	10260.6
328.22266	8190.7
329.18954	4976.4
329.22745	12132.3
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330.71445	5677.8
331.16895	6844.8
331.20566	8471.7
331.24185	16765.8
332.21817	114216.8
332.24661	4898.4
333.18634	3242.8
333.22198	21530.3
334.22079	3008.5
334.71634	3841.0
338.24414	4530.6
339.21106	5691.6
340.22488	19004.4
341.19116	4495.6
341.20911	5251.0
341.22656	7275.3
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344.2471	4169.5
344.72943	3957.4
345.22089	4685.2
346.23285	10886.8
347.23798	5280.0
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348.22961	3945.9
353.19012	7184.7
353.22675	5720.4
354.23892	4183.2
355.20538	6068.3
355.24118	8887.6
356.25464	17930.9
357.22195	7231.9
357.25757	5366.6
358.23401	89894.1
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361.2175	2903.4
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375.27057	3387.4
375.7515	3578.4
376.24435	473960.8
377.24762	79766.7
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383.27249	4713.0
383.75375	35577.6
384.25607	15799.5
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386.73068	2843.7
390.2572	6388.2
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393.26062	21282.7
393.76447	4413.5
395.23727	5294.1
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398.26624	3597.3
399.23236	4287.6
400.23618	2744.1
400.28125	6817.5
401.24719	2584.6
401.28555	4164.4
401.76422	10819.5
402.26474	4249.0
407.27341	3082.8
408.28598	16900.7
410.26331	4243.6
411.26843	13746.2
412.27216	7959.2
419.23868	2536.7
421.25259	10506.9
424.28076	6723.4
425.2818	4169.0
426.29633	128575.4
426.78076	3353.9
427.29996	30095.5
428.27237	12017.9
428.29868	6556.3
429.2785	7260.6
431.27597	2981.2
436.2858	6125.1
438.28052	7614.4
439.26233	16346.8
440.26627	5992.7
442.29065	37279.4
443.25836	4465.9
443.29605	4887.4
444.30692	527531.4
444.79147	2515.4
445.31128	117614.1
445.79517	7929.6
446.2858	75630.3
446.31256	9944.6
447.28989	17116.4
447.3493	3413.2
450.29224	3381.4
451.29843	5538.9
452.31113	10595.2
453.7963	3069.4
454.29947	66432.6
454.3262	2659.9
454.8013	39428.2
455.30127	9947.8
456.28809	23213.4
457.27078	3776.6
457.29922	3834.8
460.30045	27612.5
461.26831	14661.3
461.3031	4159.5
462.29904	3469.7
463.24942	5815.7
463.30472	82011.0
463.80688	52342.0
464.30823	12246.1
467.29697	4287.3
468.30618	4506.8
468.79898	4906.2
469.30634	5596.6
470.3223	46525.5
471.3252	8152.2
472.302	20324.3
473.30637	4805.7
474.30154	7992.4
477.80243	4800.6
478.32993	25285.9
479.33051	7507.0
480.30646	8134.5
481.31152	3326.8
482.32117	3586.2
486.31583	8947.0
486.8082	10963.2
487.31247	10588.4
488.32803	2726.7
490.31195	16228.0
490.82172	5616.5
492.33298	3036.2
494.32031	4886.5
495.32419	12217.4
495.81601	18186.2
496.3389	150802.6
497.34171	46683.4
498.31677	25116.1
498.34937	4622.5
499.32019	5669.3
503.81357	2671.7
504.32849	23113.7
504.82526	22681.2
505.32224	8183.0
512.32904	4835.5
513.30084	4533.4
513.33356	39179.7
513.83417	30406.7
514.29364	4010.6
514.3501	62724.0
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516.32733	65122.9
517.33124	16504.0
522.31494	9601.5
522.34479	4249.0
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524.33142	3042.3
530.3465	5001.1
530.82605	2927.9
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532.35864	31728.3
533.36322	9116.3
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535.34045	38740.2
536.34479	3184.1
539.2774	2948.3
540.32355	15821.3
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542.34369	3278.5
546.34021	3519.3
547.32111	5359.1
550.34766	5006.4
552.36432	119759.0
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564.34766	18665.4
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567.67114	2827.9
568.35864	10204.0
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570.37512	328988.6
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587.33472	18917.4
588.38568	135842.8
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592.39685	3208.1
596.38989	7865.8
598.37048	22196.3
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600.37653	3204.0
604.38641	4452.9
606.39722	141754.5
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616.38025	53456.6
617.38342	17838.7
618.40277	2867.6
624.42548	4987.6
633.34198	3766.7
634.39111	407230.8
635.39423	133111.3
636.39795	20577.0
642.4306	8949.1
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650.41382	2792.5
652.4231	2925.0
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660.42944	2983.8
666.43689	4042.9
671.42853	3206.8
672.42261	3465.6
678.43475	4158.6
680.45013	5057.1
684.4425	5055.6
686.4245	2918.1
688.45129	3924.2
694.44769	3351.5
706.46216	4330.0
708.45044	3849.3
710.45941	5039.3
714.47174	2857.9
722.46008	3294.1
724.47528	14340.3
725.47644	5280.9
726.46698	3018.1
730.4743	5018.4
734.45734	6115.8
736.47491	3142.6
738.46844	5000.2
742.47925	6948.7
744.48151	7445.9
748.49103	17469.6
749.49292	8378.8
761.4884	3553.1
762.48944	34987.6
763.49072	12959.5
764.49707	2491.7
766.50159	33475.8
767.50659	13929.7
768.49933	3756.4
780.50037	36562.5
781.50464	14742.0
782.49835	3251.0
783.46423	4299.7
784.51074	43790.0
785.51379	25015.3
786.51746	4475.4
796.51556	4385.4
800.49542	7791.8
801.48572	5511.8
802.52161	193869.8
803.5246	99197.9
804.52985	15624.7
820.53204	342627.1
821.5351	182204.7
822.53754	29266.7
832.52637	3088.4
900.59473	10243.7
901.59222	4588.8
908.60291	6700.2
909.59686	4053.7
918.60608	10294.6
919.61261	8121.0
926.60986	20746.4
927.61322	10327.0
928.61292	3372.7
944.62042	27092.0
945.62177	17840.1
946.62872	3609.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004L3
PEPMASS=541.314963
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 114.046; sirius atomic difference: 9C, 6H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004L3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004L3
SCANS=3860
ADDUCT=[M+H]+
EXACTMASS=540.307663265041
FORMULA=N/A
SPLASH=splash10-06di-0952110000-3d3274cc8f1498bb0db5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05431	3091.1
105.0698	52307.0
106.10156	2384.8
107.04918	11944.2
107.08544	59441.9
109.0647	19502.1
109.10114	61279.8
110.1045	4877.0
111.04385	3738.7
111.08044	4489.4
113.05955	7247.3
115.05415	4892.1
117.06976	105830.5
118.07318	3221.0
119.04906	9222.2
119.08546	99024.2
120.08856	2212.0
121.06465	22704.2
121.09766	1461.0
121.10107	80081.2
122.10439	3582.9
122.66241	2470.8
123.04404	7484.4
123.08018	12215.3
123.11668	28788.7
123.46748	2529.8
125.02335	3934.9
125.05965	9867.8
125.0961	6948.4
127.0389	4942.4
127.0752	14172.5
129.06979	19606.3
131.04922	5382.9
131.08534	49224.9
132.08861	3311.3
133.06451	11187.6
133.10101	59345.0
134.10445	3917.2
135.04387	3658.2
135.08028	31588.4
135.11667	50483.7
137.05962	20810.6
137.09607	25264.4
137.13257	4374.4
138.09923	3125.2
138.2408	2234.3
139.07571	2129.9
139.11157	5299.4
141.06966	11512.2
141.09134	2951.5
143.0703	10834.4
143.08539	30817.4
144.09357	2954.9
145.06468	31067.7
145.10101	41846.9
146.10426	4254.1
147.08041	20640.9
147.11667	39500.6
149.0598	9724.1
149.09624	7801.4
149.13239	12217.7
151.07526	12044.6
151.11166	5142.6
153.0697	2924.1
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153.28909	2431.4
155.08565	21974.5
157.06456	4781.6
157.10109	28174.0
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159.08044	9983.2
159.11002	3197.3
159.11681	68279.3
160.1194	3172.1
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161.09612	21529.0
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162.13553	2688.5
163.0753	34474.1
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164.07832	2573.1
165.05492	2880.7
165.06996	3841.9
165.09085	30165.5
167.08559	14728.5
167.10635	3133.0
169.06458	5176.4
169.08592	21963.2
169.09392	3369.3
169.10098	31552.3
171.08046	17167.3
171.11664	29895.2
172.11974	2685.5
173.09621	13666.5
173.13242	47479.4
175.07521	11882.4
175.14796	26529.9
177.09103	8534.5
177.12756	4730.6
179.07085	4000.1
179.08548	9473.7
179.10652	21571.0
181.08586	11203.5
181.10104	20716.8
181.12247	3983.4
182.08916	2196.1
182.10503	2702.6
183.08047	7442.3
183.10146	60979.2
183.11664	28528.6
184.10513	6598.5
184.11974	2411.1
185.05984	3796.2
185.09567	11753.6
185.13248	21192.4
187.07507	14727.9
187.11169	14998.1
187.14796	27676.2
189.0909	21593.9
189.12721	7873.3
190.09358	2778.0
191.08514	3339.1
191.10651	6876.6
193.10104	17793.5
195.08	5091.1
195.10085	4358.2
195.11647	19121.1
196.11992	2724.8
197.09604	16804.1
197.11716	5599.8
197.13219	21578.3
199.07547	9061.3
199.09633	9144.1
199.11122	12603.0
199.14833	11211.6
201.09103	14020.9
201.11201	6742.9
201.12712	3609.0
201.16379	6555.6
203.10654	8347.1
203.14322	4079.0
204.09332	2187.2
205.10127	10907.3
205.12245	6609.3
206.44759	2379.6
207.10162	9752.9
207.11681	19583.9
207.13803	3810.2
209.09618	8528.9
209.11745	2914.6
209.13255	18727.1
211.11136	11505.9
211.14793	31940.3
213.09071	14363.1
213.1274	8438.5
213.16362	33861.5
214.16716	2529.5
215.10663	18585.2
215.14342	3993.5
215.17914	19592.1
217.10136	4499.2
217.12224	9823.1
219.10139	3557.4
219.11633	11482.5
221.09569	3642.5
221.11694	3408.2
221.12227	2509.1
221.13234	20118.1
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223.11168	7660.5
223.13243	3772.7
223.14816	13217.3
225.09105	8161.7
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225.12747	13348.4
225.16382	13828.6
227.10693	12490.6
227.12704	5527.1
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227.1794	4472.8
229.08609	3268.2
229.12228	14904.0
229.15863	5208.9
229.19566	3013.7
231.10184	5282.3
231.11713	6973.4
231.13828	5465.6
233.11726	6247.1
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235.11166	10354.6
235.13361	3993.4
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237.16368	22782.9
239.10605	11982.8
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241.15872	4057.8
241.95197	2496.6
243.10172	5508.3
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245.11697	4491.3
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245.15318	2905.6
247.14825	10074.0
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251.10664	6308.0
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253.14445	4638.2
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255.10187	4518.6
255.11583	3342.4
255.13762	13382.9
255.174	14439.0
257.1171	5694.4
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257.19003	7961.5
258.13922	2691.7
259.13379	5249.9
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263.10608	3665.6
263.14331	9828.8
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265.12247	8061.8
265.15854	25964.0
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269.11765	4391.3
269.15332	5687.7
271.13284	8723.8
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273.14893	5679.8
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275.14261	8025.0
275.16528	3208.0
275.17938	8686.4
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277.15851	3515.2
277.19516	8273.3
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279.2106	4533.7
281.15347	23669.1
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283.15247	3270.7
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283.20514	2582.5
284.17264	6230.1
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285.16269	4183.6
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287.14377	2695.6
287.1795	7244.4
289.12268	3118.6
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289.19559	3571.3
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351.16046	3088.7
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365.21167	3181.8
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396.2435	2465.2
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403.26273	6853.2
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421.27344	5096.2
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449.26779	7882.1
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452.26666	3237.2
453.2291	2857.1
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467.27881	5162.4
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478.30298	3865.8
479.31561	12507.0
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488.28793	12833.8
495.311	6722.9
497.32642	9214.5
498.32614	2894.5
505.29453	70698.4
506.29718	15347.3
519.12225	2467.4
523.30463	91281.2
524.30872	19947.6
541.3158	84854.3
542.31915	24359.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004L4
PEPMASS=542.279445
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 115.0104) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004L4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004L4
SCANS=3861
ADDUCT=[M+H]+
EXACTMASS=541.27214487
FORMULA=N/A
SPLASH=splash10-0571-0498330000-df5c451effc737d1d11f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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170.10167	104.0
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570.21747	302.0
571.22095	67.0
572.17419	71.0
586.21387	85.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004L5
PEPMASS=542.845807
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 115.5768; sirius atomic difference: -8C, -18H, 3Br, 2Cl, 1F, -6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004L5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004L5
SCANS=3862
ADDUCT=[M+H]+
EXACTMASS=541.838507193513
FORMULA=N/A
SPLASH=splash10-0abm-0952220000-5fd217a852e0e4fc3587
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.0872	5902.7
100.55247	2667.5
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106.0734	9600.1
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111.04424	6774.2
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113.05974	12337.8
113.07078	6032.1
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119.04926	4673.1
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120.08898	5892.6
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349.21677	5915.9
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349.7645	3091.8
351.23212	6728.4
354.23889	11665.1
356.25485	310425.1
356.73135	3689.3
357.22339	4796.9
357.25848	65440.3
358.23386	34078.7
358.26123	8476.8
359.23788	11017.3
361.21698	6242.9
361.25336	5512.7
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364.23914	3390.4
364.25952	17255.4
365.21136	4209.7
365.23077	4597.0
366.24023	5568.4
368.25281	4081.6
369.22076	4912.7
369.73892	5097.9
372.24936	12430.7
373.21655	4178.7
373.25278	8541.0
375.23248	6472.0
379.26428	4491.7
380.25415	5530.1
381.24115	3913.5
382.27051	85548.0
382.75409	3333.2
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386.35361	12234.5
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390.27563	6134.9
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412.28134	9721.7
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419.2774	6298.5
423.28897	4315.3
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580.38831	4426.9
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654.42993	3210.7
660.42133	4327.7
662.43982	13558.8
663.43469	4148.9
685.53735	3130.1
686.43854	5315.7
694.44916	3441.5
698.43488	6632.4
700.45294	8019.8
701.46124	3283.9
702.45813	3852.5
704.44763	9956.0
713.45514	3471.0
716.44922	4962.8
718.46289	8002.9
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724.4574	5580.0
730.466	5451.5
731.47046	5124.9
732.4743	4161.2
738.46808	7441.0
739.47205	5512.5
740.48553	3606.2
742.46533	10994.6
742.57422	3576.6
743.46814	3983.0
744.47693	5203.1
756.47925	5525.5
758.49139	11241.9
759.49756	4610.7
760.49426	7729.4
761.48383	5172.5
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766.49664	3525.1
768.47821	7585.8
769.48108	5472.0
776.47974	3326.8
777.48358	3649.4
778.49994	10329.7
779.50128	6127.4
782.50269	6060.9
786.48499	3980.4
790.49854	3040.1
794.49847	15577.9
795.49817	12844.8
796.51154	65027.0
797.51361	26532.7
798.51331	4760.2
800.52246	4660.5
811.53058	4094.4
817.53033	3728.0
818.53528	13933.2
819.53259	5076.7
836.54242	75534.8
837.54639	38127.3
838.54639	9074.9
848.54285	4203.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004L6
PEPMASS=543.367898
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 116.0989; sirius atomic difference: 10C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004L6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004L6
SCANS=3863
ADDUCT=[M+H]+
EXACTMASS=542.360597573839
FORMULA=N/A
SPLASH=splash10-0a59-0931000000-6daec8aabdd8d7629870
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05408	4782.4
105.06992	154434.9
106.07331	7692.2
107.04917	21495.8
107.08554	155085.9
108.08891	8173.3
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111.04391	3690.8
111.08038	9724.8
111.1169	6177.4
113.05957	6775.8
113.39668	2953.8
115.05402	4084.3
117.0699	39876.9
119.08556	223647.9
120.08871	9747.6
121.06477	63972.2
121.10118	140313.4
122.10444	7461.8
123.08033	30362.4
123.11681	94930.0
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124.12029	5381.6
125.05965	21715.1
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127.03907	7415.0
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128.0616	3352.3
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129.06615	3414.9
129.06995	29266.9
131.04906	4382.9
131.08554	104762.4
132.08881	7258.8
133.06483	19321.6
133.10115	174198.7
134.10461	8560.6
135.08035	51621.9
135.11678	134912.6
136.12051	6789.3
137.05963	15583.1
137.09616	50007.5
137.13243	23054.4
138.0994	3556.0
139.07527	8338.9
139.11176	8738.2
141.05464	3610.8
141.06972	12788.0
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143.07033	19940.4
143.08549	62748.0
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145.06476	5649.3
145.10118	131090.2
146.10428	10548.1
147.08043	44311.2
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148.08347	2971.2
148.11986	4427.5
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153.07013	3171.8
153.09093	23646.0
155.07025	10141.6
155.08546	31321.4
155.1066	6112.5
157.1013	62703.5
157.91765	3095.4
158.10435	3997.2
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159.11688	117483.1
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160.12006	8341.8
161.08922	2917.0
161.0961	67958.6
161.13251	72743.1
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163.07538	12655.5
163.1118	48207.4
163.14806	29508.9
164.11543	3306.9
164.15193	3087.1
165.091	64077.3
165.12766	5799.2
166.09448	5783.1
167.07014	4360.6
167.08542	9996.3
167.10643	6502.1
168.09322	4095.6
169.08598	37739.1
169.10117	41904.8
171.0806	3472.1
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171.12373	6204.4
172.11992	5325.0
173.09602	14263.0
173.13255	109251.3
174.13588	9642.3
175.11163	18093.8
175.14815	106634.8
176.15155	7112.9
177.09084	8669.1
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177.16388	10142.2
179.07027	4588.4
179.08536	5344.1
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181.09309	3541.4
181.09438	3101.2
181.1012	25055.2
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183.10159	207002.0
183.1167	52161.2
184.1048	16876.5
184.11995	6834.7
185.09612	10466.2
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186.13553	4895.9
187.11156	19389.9
187.14809	77451.1
188.15097	6399.3
189.09096	18020.4
189.12711	23876.2
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191.10646	5902.8
191.14294	36445.6
193.10112	13460.8
193.1226	4521.4
195.10127	4390.5
195.1167	40790.4
197.08067	3245.6
197.11757	15919.7
197.13239	53170.1
198.12146	3344.6
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199.14812	67817.7
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203.1429	24792.2
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219.11656	9321.7
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241.15878	17192.4
241.19493	6706.0
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243.13786	6301.2
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245.13272	6395.5
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253.1953	15577.3
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255.17435	13238.8
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275.17871	18954.6
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283.20572	7980.8
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286.22476	9219.9
287.16437	8345.0
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471.32568	12908.4
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481.36649	5485.4
489.33636	48132.2
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508.3504	34673.0
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526.36041	23947.8
543.32867	9250.2
543.36761	105917.3
544.37201	26937.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004L7
PEPMASS=543.368375
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 116.0994; sirius atomic difference: 8C, 14H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004L7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004L7
SCANS=3864
ADDUCT=[M+H]+
EXACTMASS=542.36107543633
FORMULA=N/A
SPLASH=splash10-03di-0972000000-02c16237577ff253469f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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101.05991	8966.7
103.07545	6875.1
105.06998	19056.4
107.04936	2836.9
107.08564	28090.1
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111.04425	8889.1
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111.11706	1963.8
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113.09621	562899.6
114.09956	19866.9
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121.06502	10559.9
121.10133	15049.4
122.75159	1761.5
123.08057	52575.4
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124.08383	3002.7
125.05985	8675.6
125.09623	48446.8
127.07548	11018.0
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129.07022	4488.7
129.09116	2629.1
130.09781	6888.2
131.08572	19765.2
133.06491	6247.4
133.10121	25567.7
134.10484	2444.9
135.08054	16602.5
135.117	9355.2
136.08397	2490.5
137.05959	3431.5
137.09622	25134.1
139.07555	21905.3
139.11192	16417.4
141.07014	3139.1
141.09116	49975.7
143.0858	16719.8
143.1066	2712.8
145.06509	3855.4
145.10133	44444.9
146.10489	4688.5
147.08073	11430.3
147.11693	13930.1
149.05989	2018.4
149.0965	13357.1
149.13245	4863.2
151.07549	20925.6
151.11205	8390.8
153.09128	15309.1
153.12752	2099.5
155.08569	4488.5
155.10674	12293.9
157.1015	20155.1
159.08076	17496.9
159.11702	29325.6
161.09627	18902.0
161.1328	7946.1
163.07576	3865.0
163.11197	24130.9
165.09142	13274.9
165.12752	5128.6
167.07051	4410.2
167.08594	4103.0
167.10718	4094.5
167.35197	1948.5
169.08607	10803.4
169.10127	10144.0
169.12233	19137.4
169.43561	1789.3
171.08055	2825.5
171.1169	31740.7
173.09631	11168.4
173.13275	23341.3
174.12418	7148.1
174.1358	2687.9
175.11172	11081.5
175.14841	5521.6
177.0912	5661.8
177.12779	5673.6
179.10709	3579.2
179.14357	2321.0
181.086	2774.0
181.10152	10080.2
181.12207	2342.4
183.10193	27744.7
183.117	29732.7
185.0965	6130.8
185.11754	2876.9
185.13271	71499.7
186.13632	4593.3
187.09679	2149.2
187.11194	10937.6
187.14827	15210.8
189.09122	6306.4
189.1274	11788.8
191.10674	25921.2
191.14331	8141.0
193.08618	2388.6
193.10147	4665.7
193.1225	10280.2
195.10255	3418.8
195.117	33942.9
196.16164	1986.9
197.13269	66470.9
197.14207	2239.0
198.13591	5025.5
199.11183	13500.8
199.14827	20363.3
200.11417	2364.7
201.12776	13218.7
201.16364	4494.6
203.10707	3828.8
203.14319	10050.4
205.12251	11139.6
205.15935	5264.5
207.10187	3281.4
207.11713	11686.5
207.13838	2672.3
209.09625	2142.4
209.11795	10184.8
209.13275	56363.6
210.14038	2505.7
211.11194	6446.5
211.14833	31844.8
212.12006	2939.5
212.15169	3704.2
213.12784	18354.3
213.16418	21637.8
214.16771	2297.4
215.14337	15882.2
215.17996	8154.4
217.12302	4706.6
217.15897	11166.0
219.1172	7736.2
219.12894	2848.6
219.13831	17427.8
220.125	3529.3
221.13269	24265.1
221.15359	3549.5
222.1395	2418.0
223.1122	6210.5
223.13248	3349.9
223.1485	69774.7
224.15213	4221.1
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225.14851	16345.0
225.16423	27256.3
226.13214	1844.0
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227.18002	8280.3
229.12267	4345.3
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229.67123	2333.4
231.13892	5187.5
231.17441	6572.5
233.11766	2723.8
233.13307	11059.8
233.15398	5264.8
234.13992	4550.3
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235.13516	3065.8
235.14847	75496.0
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237.16418	47382.9
238.16779	3662.8
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240.14606	3054.4
240.18352	2035.7
241.1443	3598.1
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242.19817	2967.8
243.13829	6199.6
243.17473	9208.1
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245.15411	8692.5
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247.14835	18891.2
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249.12799	5952.2
249.16418	60371.2
250.1693	6713.1
251.14345	8111.4
251.17976	42129.2
252.18314	3675.0
253.12241	2840.7
253.14594	3535.9
253.1588	18574.4
253.19525	9589.2
254.16301	2634.1
255.1382	4836.0
255.17453	24543.4
256.17789	1954.6
257.15411	7862.3
257.19037	9989.1
259.14877	5048.3
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259.2059	4987.2
260.15631	3462.7
261.1503	3473.6
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263.14343	12108.8
263.1647	16465.0
263.1799	21353.1
264.18655	3109.3
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265.15887	17767.8
265.19562	20660.2
266.19934	2978.6
267.13849	3864.0
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267.21133	12057.1
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268.20239	3878.3
269.15454	3657.4
269.19086	15199.2
270.18185	3056.5
271.16992	8646.8
271.20657	5288.4
273.16428	3060.0
273.18561	3647.2
275.14362	2821.7
275.1799	15312.6
275.20142	2804.8
276.18552	2231.8
277.15891	29369.6
277.19507	15122.4
278.16483	3659.0
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279.21097	40205.1
280.17899	2920.5
280.21426	5045.8
281.15384	19623.4
281.1904	8375.9
283.17001	7298.1
283.20615	10707.4
284.15604	2156.7
285.18582	13606.5
285.22198	4217.1
286.17056	2658.7
286.18872	2033.4
287.16449	2862.0
287.18008	5606.3
287.20105	3143.4
288.19232	8261.3
289.18018	2549.7
289.19562	22062.1
289.21667	5942.3
290.13489	1975.9
290.2019	2366.6
291.17487	8400.2
291.19577	2860.6
291.21091	41415.0
293.15359	2682.3
293.19043	9589.2
293.2106	2862.0
293.22614	20042.0
294.19458	2757.4
294.22983	1866.9
295.16943	15142.4
295.20648	9976.2
297.18555	11686.6
297.22131	6654.7
299.17987	3320.5
300.18872	2212.9
301.19574	12363.8
301.21689	5705.7
303.17465	3176.3
303.21155	8529.4
305.19049	3603.3
305.22696	11077.8
307.17114	2776.6
307.20581	16328.0
307.24283	2745.6
309.18515	9938.4
309.22217	12333.9
310.19022	2319.5
311.20074	5425.4
311.23718	29778.3
311.25314	2905.8
312.24152	3645.2
313.17993	34412.9
313.19504	4014.3
313.2168	3079.2
314.18503	5579.1
315.19498	6008.0
315.2117	9500.9
316.21716	2623.0
317.19064	9254.0
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318.1958	3295.6
319.20612	16396.4
319.24283	3399.2
320.2113	2212.7
321.01608	2030.9
321.18521	7363.9
321.20499	3718.8
321.22211	5250.5
322.1897	2024.3
323.20145	3523.9
323.23709	12525.5
325.21811	3445.1
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327.21405	2178.2
327.23254	7611.7
329.21063	4044.6
329.22812	4369.5
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331.20602	6410.3
331.24371	2756.5
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333.2218	18970.0
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335.23776	6846.5
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337.25305	3956.4
338.21991	2414.2
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339.23227	5240.9
340.20209	3105.3
341.21091	2857.0
343.20743	2176.2
343.24402	2852.4
345.25983	3829.9
347.23779	14355.0
349.21762	4537.6
351.23212	16716.7
353.21152	4486.0
353.24744	2807.8
355.26318	13570.7
356.25415	12829.3
357.2074	5214.1
357.25787	5676.6
361.25269	5706.2
363.23318	2402.8
363.26913	7980.1
365.21161	4838.9
365.23297	19721.4
365.24969	9773.3
366.23489	2485.0
367.22668	3146.8
369.24231	4489.6
371.23883	2794.6
373.25403	11868.1
374.25952	2264.0
379.26443	5127.9
381.24408	2591.2
382.27054	2714.7
383.2229	7971.2
383.25812	6045.1
384.24997	2631.5
385.23618	3577.2
387.26938	5458.4
391.22739	2207.2
391.26358	23738.8
392.2692	4963.8
393.27905	3365.6
397.23785	11721.3
397.27496	4925.2
399.2536	2145.5
405.23993	2879.5
405.27975	8048.8
409.27405	14961.7
411.29092	3738.8
413.26999	2140.9
415.24796	8903.8
416.25534	5601.6
417.26462	5909.7
423.2901	13420.5
424.29324	2574.2
428.27661	3859.9
437.27109	2274.5
437.30563	4826.8
438.27438	2383.0
439.28503	2939.0
441.30035	17820.0
443.29471	5357.2
449.306	4182.9
455.28146	2320.9
461.30499	3740.8
467.31653	7737.8
469.29379	3045.0
471.31201	3719.3
473.48871	2297.9
475.3222	4407.8
476.32559	2591.8
479.31494	3986.2
481.332	8449.0
493.332	23865.6
494.3367	5116.2
499.34286	6792.1
507.34598	2503.2
511.30798	3219.7
511.34253	23142.6
512.34241	3246.0
522.35382	4042.6
524.33331	3729.0
525.36047	27134.0
526.35956	4819.8
542.42841	2495.6
543.36884	70246.4
544.3725	16425.8
565.38635	2056.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004L8
PEPMASS=543.369861
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 116.1009; sirius atomic difference: 8C, 14H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004L8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004L8
SCANS=3865
ADDUCT=[M+H]+
EXACTMASS=542.362561253654
FORMULA=N/A
SPLASH=splash10-08fr-0941000000-7f47ab5699e41425a7d5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.07014	19622.8
106.07361	3038.5
107.04939	5007.1
107.08572	18048.4
108.08914	1604.5
109.06502	6319.3
109.10141	9727.5
111.04449	2730.2
111.08081	8063.9
113.05991	3070.3
113.07109	1612.4
113.09628	93224.1
114.09169	2279.1
114.09955	5160.7
115.05415	1660.2
117.07029	9670.0
119.08575	15294.0
121.06504	15454.4
121.10136	7771.0
122.06847	2273.4
123.04433	2999.8
123.08063	12431.8
123.11692	4486.4
125.05994	3683.8
125.09637	16296.7
127.07534	2070.1
127.11189	1711.6
129.06998	6700.4
130.07375	2506.1
130.07825	1650.2
130.09775	22926.2
131.04933	3697.1
131.08151	1569.4
131.08577	18248.7
132.08908	2593.6
133.0649	10856.6
133.10136	7551.9
135.08054	9738.8
135.11678	2653.6
137.06032	2917.4
137.09636	6585.8
139.07555	6505.6
139.11163	2805.9
141.07002	3473.4
141.09105	10599.9
143.08589	10368.4
144.08917	2051.3
145.06517	4496.9
145.10141	23308.5
146.10489	3884.4
147.08069	12135.3
147.11716	10318.4
148.08347	1455.1
148.11993	2296.7
149.09654	5295.7
149.12173	1911.5
151.0757	4461.9
151.11172	2876.2
153.09119	2360.5
155.08588	4445.0
155.10698	4723.8
157.10158	11438.8
159.0808	6963.7
159.11697	10328.9
160.24641	1674.7
161.09641	8109.4
161.1328	3378.4
162.10031	2395.0
163.07571	4263.5
163.112	7209.0
165.09163	2642.5
167.08559	3521.7
167.10718	2185.9
169.08629	2307.4
169.10181	7892.0
169.12265	3453.8
171.08023	1981.2
171.11725	9311.9
173.09641	5939.7
173.13286	6958.3
174.12408	15564.0
175.07516	3079.3
175.11224	4914.7
175.12743	1653.5
175.51894	1615.8
177.09128	2469.4
177.12775	3472.5
179.08578	1512.8
181.08609	2591.6
181.10136	5788.4
181.12257	1691.8
183.08063	2616.3
183.10193	6149.7
183.1169	12013.4
184.12021	2226.4
185.09637	5608.4
185.13272	11413.9
187.112	4867.4
187.14856	5170.4
189.0916	2245.5
189.1272	3865.1
191.10693	6534.7
191.14293	2507.4
191.57817	1529.1
193.10107	1721.2
193.12267	3288.7
195.11705	11728.8
197.09645	2055.7
197.13321	13351.4
198.13614	2029.3
199.11195	4722.3
199.14825	5211.6
201.09132	2558.1
201.12746	6535.7
203.14316	3290.7
205.10112	2083.9
205.12231	3897.3
207.10162	2212.9
207.11722	3316.4
209.13303	12050.9
211.11182	3966.4
211.14845	5890.4
213.12773	3789.0
213.16412	5289.2
215.14363	3556.5
217.15912	1756.0
219.11702	4633.8
219.1384	1945.8
221.13306	6261.0
221.1431	1631.5
223.11214	3613.2
223.14862	9135.7
224.17596	1820.4
225.12746	4559.8
225.16434	5794.4
227.14288	2667.8
227.17929	2666.9
231.13835	2357.3
233.13249	2541.6
235.14879	12992.5
237.12811	2849.2
237.16417	7078.1
239.14351	5115.1
239.17992	6155.2
240.14732	2150.2
241.15961	4160.3
241.19557	8063.9
242.1286	1656.7
242.18678	34479.3
243.13861	1953.9
243.19008	6800.8
244.16634	16196.5
245.17004	2490.7
247.14883	4798.3
249.12759	1839.2
249.16425	11181.9
251.14362	4382.5
251.17984	6370.7
253.15916	5288.3
253.1954	4539.8
255.13853	2627.7
255.17476	3114.5
258.18185	1955.3
259.14868	2532.5
261.16406	5441.7
263.14316	2561.1
263.18051	2054.5
265.15942	3597.6
265.19595	2441.1
265.66443	2097.6
267.17535	4114.6
268.20221	6607.3
269.19031	3215.8
269.2045	1751.2
270.18124	4638.2
271.16974	1914.7
277.15936	6865.3
277.1951	4053.1
279.17542	3842.8
279.21155	5272.8
281.15454	3812.2
282.25439	3561.8
283.17102	2483.4
287.17914	1914.1
288.19229	21130.4
289.19592	11486.7
291.21152	5649.8
293.19003	2092.4
293.22702	2319.7
295.16888	3020.2
295.20621	2317.5
297.18591	3582.5
297.22034	1876.3
301.19586	2430.1
301.216	2184.6
303.17654	2030.6
305.22751	1760.6
309.18402	1715.9
309.22168	3186.4
311.23755	4827.6
313.18005	5427.9
315.21118	2581.8
319.20685	3048.4
321.22147	2123.0
322.13202	1608.0
323.23764	2832.2
325.2175	2124.5
333.22144	2921.1
337.21619	2750.9
338.2438	7938.5
339.2486	2337.5
347.23776	2345.1
356.255	23920.6
357.25873	11456.7
358.23422	3912.0
358.25986	2075.6
365.23117	2951.7
365.25067	2088.1
373.25226	1713.6
382.27051	4242.9
383.22305	3331.2
383.27655	2346.0
384.24979	5647.0
384.33707	1952.0
385.56561	1726.3
386.35379	1969.6
391.26285	2649.9
400.28027	1709.5
402.25903	3199.8
402.35031	2179.0
404.36438	2373.7
408.28665	2091.1
409.27411	3872.7
423.28967	2380.6
428.27545	3427.6
429.27847	5086.3
435.26688	1576.9
441.30045	4162.5
446.28799	4162.6
447.28973	1666.3
479.8093	2621.5
493.33096	4871.1
494.32791	1985.6
496.33963	3487.6
511.34201	4414.8
512.33459	2299.6
514.34406	2584.8
522.35443	6988.6
523.35779	5864.6
524.33093	5803.9
525.32904	3127.1
525.36389	3388.2
533.3349	2087.7
533.83167	2972.2
542.34253	3795.4
542.43182	2770.0
542.84131	2978.9
543.37238	10515.8
544.37115	3498.3
550.12891	1833.1
561.37445	2174.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004L9
PEPMASS=545.287337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 118.0183); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004L9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004L9
SCANS=3866
ADDUCT=[M+H]+
EXACTMASS=544.280037150432
FORMULA=N/A
SPLASH=splash10-002b-0952120000-2c123abe17548a598acc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05405	2259.6
105.06986	19241.2
107.0491	5610.4
107.08549	9389.7
109.06471	3029.7
109.10109	9142.9
111.08042	1869.8
113.02325	6073.6
115.05399	1995.0
117.06979	19907.1
119.08544	16062.9
121.06469	5329.3
121.10104	9567.2
122.11383	1449.1
123.044	11673.2
123.11662	6788.0
128.06195	2185.6
129.06981	19219.6
130.07272	1963.0
131.04919	2096.5
131.08549	11682.5
133.06461	5686.6
133.10098	5697.3
135.11674	2505.2
137.05975	2084.1
139.03893	2470.7
141.05455	4298.9
141.06975	9577.0
142.07762	1578.2
143.08542	13027.4
145.06471	7466.7
145.10117	9106.0
146.10468	1554.3
147.04404	2473.2
147.08044	8969.4
147.11665	9556.8
149.05969	21751.4
149.13255	4249.8
151.03926	1859.5
153.06964	2387.8
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157.06488	5953.5
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265.15866	1982.1
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287.09128	1976.8
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287.14227	3747.1
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289.12204	2838.8
289.19492	5544.8
291.13815	2908.3
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293.117	2751.8
293.19019	4509.1
297.16382	2448.7
299.1795	2422.4
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301.19449	1956.7
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303.17419	9268.8
305.10184	10791.9
305.11694	2726.8
307.11679	2365.2
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319.13312	2606.5
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319.2052	8630.4
321.16589	2695.0
321.18463	12934.7
322.19003	2440.8
325.15924	1983.0
327.1377	2971.8
327.17319	2244.7
327.94775	1902.4
328.21738	2156.9
329.15366	2535.9
329.19012	2691.0
333.14783	3062.0
333.18384	1905.3
335.20078	5627.9
339.13788	1769.6
339.1734	2008.9
345.14853	1883.5
345.18433	7140.8
353.19125	2036.2
353.22647	3096.7
359.12704	2116.2
361.14264	2208.1
361.21545	3526.3
363.15805	1888.2
363.19458	3815.5
371.23743	2581.0
373.1445	2022.9
375.17694	2160.4
381.22037	2252.6
390.20117	2405.9
393.18619	2786.1
397.2153	3089.4
399.23172	6606.2
405.24246	4108.3
413.17468	1997.2
417.2413	11746.4
418.24554	5188.4
421.18243	2022.5
421.25317	1795.3
439.14215	1625.8
439.18948	3666.6
439.51535	1896.1
457.20044	2560.5
463.26346	6887.8
464.26828	2080.0
475.21243	2977.0
481.27322	12149.6
482.27707	3900.0
483.28738	8434.4
485.26874	3262.9
491.25714	7099.6
499.28394	10093.9
500.28955	2656.9
501.2995	9718.3
502.30179	3602.4
509.267	20314.2
510.27219	6189.7
527.27496	32389.5
528.28448	6943.4
545.2912	46369.4
546.28857	15420.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LA
PEPMASS=545.334499
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 118.0655) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LA
SCANS=3867
ADDUCT=[M+H]+
EXACTMASS=544.32719901
FORMULA=N/A
SPLASH=splash10-002b-0577490000-357753cb2c9fcabe6de5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LB
PEPMASS=545.34232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 118.0733) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LB
SCANS=3868
ADDUCT=[M+H]+
EXACTMASS=544.33501992
FORMULA=N/A
SPLASH=splash10-0002-0497480000-16aabe8214f6dc72cbe3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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1765.68372	20.0
1788.55444	20.0
1801.59302	20.0
1823.2511	20.0
1835.10352	20.0
1913.71582	20.0
1992.83167	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LC
PEPMASS=547.252013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 119.983) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LC
SCANS=3869
ADDUCT=[M+H]+
EXACTMASS=546.24471323
FORMULA=N/A
SPLASH=splash10-0670-0597730000-23a5a554c3396d5d78b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LD
PEPMASS=547.307236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 120.0382) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LD
SCANS=3870
ADDUCT=[M+H]+
EXACTMASS=546.29993625
FORMULA=N/A
SPLASH=splash10-0002-0358690000-98f7ffe03d3c47788513
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=547.312049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 120.043) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LE
SCANS=3871
ADDUCT=[M+H]+
EXACTMASS=546.30474914
FORMULA=N/A
SPLASH=splash10-0002-0467490000-9ba891d31b3eed1288f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
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PEPMASS=547.34689
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 120.0779; sirius atomic difference: 5C, 12H, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LF
SCANS=3872
ADDUCT=[M+H]+
EXACTMASS=546.33959006
FORMULA=N/A
SPLASH=splash10-004s-0679480000-df6ed28e9cf0a362e266
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=36.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 120.0782) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LG
SCANS=3873
ADDUCT=[M+H]+
EXACTMASS=546.33986142
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LH
PEPMASS=547.359932
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 120.0909) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LH
SCANS=3874
ADDUCT=[M+H]+
EXACTMASS=546.35263181
FORMULA=N/A
SPLASH=splash10-0002-0586490000-0fd106fe55ab0b50cdb4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1953.83557	20.0
1981.2605	20.0
END IONS

BEGIN IONS
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PEPMASS=549.268948
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 121.9999) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LI
SCANS=3875
ADDUCT=[M+H]+
EXACTMASS=548.26164783
FORMULA=N/A
SPLASH=splash10-05g0-0696820000-70b3a4cb2b09664c88e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LJ
PEPMASS=549.283204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 122.0142); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LJ
SCANS=3876
ADDUCT=[M+H]+
EXACTMASS=548.275903836881
FORMULA=N/A
SPLASH=splash10-00nb-0962110000-53eec547c5293211ec30
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05418	6085.0
105.03331	4862.8
105.06991	90261.5
106.07324	4152.8
107.04916	24924.6
107.08551	60774.0
109.0649	11237.1
109.10117	39394.8
111.04404	5573.9
111.08044	6520.5
113.02329	36295.7
113.05959	14399.9
115.05414	10270.8
117.06985	91371.6
118.07314	6400.2
119.04905	7170.2
119.08555	62442.4
120.08886	3653.4
121.02843	2690.4
121.06474	31060.5
121.10116	28827.4
123.04399	40298.2
123.08038	11606.1
123.11687	5755.6
125.02325	6523.0
125.05966	7669.3
127.03893	3001.7
128.06201	10628.0
129.06982	96408.5
130.0731	6502.3
130.07764	2364.1
131.04912	10538.9
131.08549	67082.9
132.08878	6553.8
133.06473	31937.3
133.10115	43526.5
134.10439	3925.3
134.85936	2271.8
135.04385	8283.6
135.08051	13410.9
135.11673	29451.0
137.05968	17176.8
137.09602	4207.6
139.03888	15479.3
139.07523	4112.2
141.05453	29419.4
141.06982	34204.7
141.41643	2062.8
142.07794	4661.2
143.04912	3866.6
143.06984	2355.2
143.08556	70078.1
143.89284	2323.7
144.08875	5740.4
145.06485	33171.1
145.10112	45356.9
147.04395	8382.4
147.08035	51955.4
147.11678	48962.8
148.12039	2947.7
149.05972	56644.5
149.09596	4932.7
149.13249	10475.1
150.06352	3763.4
151.03917	6147.2
151.07538	9183.0
152.06227	2352.8
153.06996	12756.2
155.07024	18083.8
155.08548	56500.0
156.08838	4210.0
156.09396	3612.4
157.06491	20388.7
157.10126	40177.1
158.10422	3485.6
158.46637	2081.2
159.0439	2973.2
159.08032	15001.9
159.1169	27388.2
161.05954	14615.5
161.09615	6623.5
161.13252	16186.7
163.07539	41668.6
163.11183	3298.8
164.07863	3229.8
165.05461	47541.3
165.06146	4664.9
165.06929	14973.6
165.09099	26407.6
166.07785	5930.6
167.07025	34735.8
167.08546	47185.3
169.06468	7550.1
169.08589	5180.0
169.10123	50153.0
171.08043	28153.3
171.11685	42485.9
172.1201	3237.3
173.05991	15454.5
173.09607	13457.6
173.13251	24714.0
175.03888	4365.0
175.0755	18452.2
177.05463	68725.9
177.09099	6632.4
178.05829	4424.2
178.07793	3834.2
179.07068	3588.7
179.08539	32264.3
180.08815	2796.8
180.1414	2426.9
181.06474	8238.0
181.08603	12491.5
181.1011	51847.9
182.09608	2499.9
182.10371	3871.2
183.06529	9948.8
183.08038	25474.9
183.10147	8228.4
183.11668	30030.3
184.11952	2576.6
185.05968	10135.1
185.08089	2105.9
185.09612	16090.1
185.13235	27219.0
187.0751	12102.6
187.11136	6359.8
187.14787	14324.5
189.05402	3825.1
189.09097	12682.4
189.12701	2686.0
191.0703	38881.1
191.08528	16234.3
191.10619	2331.9
192.07402	3177.6
192.09323	3969.4
193.06467	4196.5
193.08644	10910.2
193.10117	35775.0
195.08051	14154.1
195.11676	47462.2
197.05962	3025.3
197.09592	19257.8
197.1324	24983.1
199.07516	14671.5
199.11151	20709.0
199.14796	12015.1
201.05438	3769.4
201.09059	17770.1
203.08539	7492.6
203.10649	5574.1
204.09332	4693.9
205.08601	4170.6
205.10127	35082.7
206.10843	4129.7
207.0804	8430.3
207.1022	12130.7
207.11694	41838.2
209.05951	2838.6
209.08081	40961.0
209.09593	19785.3
209.13225	21512.1
211.07512	13405.4
211.11197	10387.2
211.14807	34866.4
212.11505	2840.4
212.15578	4042.4
213.09094	18591.8
213.1273	11261.1
213.16362	17525.4
215.06996	3655.4
215.08562	5453.8
215.1067	10091.4
215.14336	3129.1
216.09315	6219.1
217.08606	14020.4
217.10112	20081.2
217.123	4266.7
219.08049	4174.6
219.10149	6347.1
219.11696	33280.6
220.12073	2636.7
221.09604	20827.6
221.1326	28489.2
223.07564	11030.0
223.11186	23874.3
223.14857	13519.2
225.09113	17494.1
225.1277	12107.1
225.16415	6863.0
227.10669	10606.7
227.1425	4444.7
227.17937	13174.3
229.08632	5656.7
229.10132	10872.2
229.12247	5688.4
229.15839	3971.9
230.10869	2933.9
231.10139	4112.0
231.11646	20387.2
232.1236	3444.8
233.08133	4532.2
233.09612	17711.7
233.1326	20974.4
234.10359	2901.6
235.07588	6446.0
235.09653	23465.7
235.11172	15873.2
235.14845	20658.6
237.09122	13975.2
237.11609	2865.6
237.1272	13882.1
237.1637	34671.7
239.10684	17965.5
239.1429	6543.9
239.17924	9594.8
240.18207	2928.4
241.08566	8274.4
241.10095	5281.6
241.12228	29896.0
243.1019	7413.0
243.11678	22652.1
245.09628	6545.7
245.11906	4576.0
245.13242	19157.0
246.13776	2842.0
247.11137	18473.0
247.14825	15217.1
249.09081	8607.8
249.12743	21648.3
249.16373	8186.1
251.1067	34673.6
251.14294	9074.5
251.17932	7302.9
252.11003	3564.3
253.08682	2871.2
253.10661	4353.7
253.12195	9069.6
253.15852	7206.2
255.10164	7365.4
255.11716	11430.8
255.13756	5592.2
255.17436	16420.2
256.12433	3622.0
257.09604	4921.8
257.11713	7350.2
257.13208	16846.1
259.09637	22823.0
259.11179	10579.8
259.14783	19454.1
260.15356	2785.6
261.09091	7068.1
261.11194	11863.3
261.12726	13772.9
261.16379	24438.2
262.16925	3171.3
263.10648	13448.1
263.12988	2584.0
263.14322	14339.7
263.17947	17648.1
264.14682	2617.5
264.18332	2850.3
265.12234	19403.2
265.15866	4914.5
267.10184	4540.6
267.13739	10737.0
269.11703	8081.8
269.13214	10546.4
269.15375	4330.2
270.13919	6599.8
271.09613	5798.5
271.11145	8765.1
271.13318	5029.7
271.14798	12586.8
272.15369	4562.0
273.09055	3524.6
273.11224	8792.6
273.12759	12509.5
273.16351	7701.5
274.13223	3378.2
275.10641	12167.9
275.12897	3219.9
275.14322	14298.2
275.17957	19719.4
277.10828	3706.8
277.12189	14747.3
277.15881	11353.3
277.19504	15532.6
278.19925	3022.0
279.10144	6998.1
279.12338	3074.7
279.13782	10678.9
279.17441	26016.5
281.11728	8597.9
281.13223	5731.9
281.15311	5904.8
281.19	7454.9
283.11118	4227.4
283.13312	5687.7
283.14798	15044.2
283.16599	2106.5
285.12756	8322.9
285.16342	11129.2
287.09171	9886.9
287.10629	5047.6
287.12805	4617.6
287.14243	11041.3
287.17905	11805.3
289.10718	2848.0
289.1221	10007.9
289.1586	24154.5
289.19452	7349.3
290.16187	3520.1
291.13785	11378.4
291.17474	6199.3
293.11679	6091.8
293.1322	4322.6
293.15298	6106.5
293.18988	3194.3
295.13281	10881.0
295.1481	3687.4
295.16904	7182.3
295.2049	2834.7
297.112	3095.9
297.12714	4865.7
297.14832	3431.5
297.16504	5462.2
297.18481	20415.1
298.1705	4964.6
299.12778	4579.9
299.14304	9538.1
299.17935	8277.2
300.18698	2667.2
301.12204	4984.8
301.14334	4032.6
301.15927	7522.1
301.19498	7686.4
302.12552	2783.2
303.13779	13250.4
303.17484	19191.5
303.21069	3941.1
305.10162	22335.4
305.11703	4273.5
305.13373	2337.1
305.1535	8746.0
305.19012	34010.6
306.19357	4937.8
307.11694	5553.5
307.133	7486.1
307.151	3332.7
307.16901	42942.2
308.17221	5659.7
309.14819	6950.0
309.16458	5595.4
309.18402	5305.7
311.12668	4178.5
311.14264	6746.9
311.1795	4260.0
312.13351	2592.4
313.15869	5313.7
313.19446	7019.5
315.13803	8902.3
315.17453	9336.9
317.11731	4030.3
317.15369	10155.7
317.19012	6061.7
318.15836	2651.0
319.13327	6044.6
319.16849	3275.0
319.20605	7664.3
321.14828	9965.6
321.18494	16064.2
321.22049	3740.3
322.18906	2655.1
323.11197	11548.8
323.14377	3700.5
323.16251	3653.6
323.18106	4511.0
323.20081	11986.8
325.14267	4619.3
325.15906	6058.6
325.17859	4919.0
327.13766	7094.5
327.15683	3769.8
327.1756	3260.5
327.21027	4316.3
329.15366	13747.6
329.18872	5674.4
329.22705	4495.2
330.15891	2874.8
331.16928	14371.5
331.20605	5185.7
332.17337	4199.8
333.14847	6485.5
333.18451	8461.7
333.22183	3523.6
335.12778	3507.8
335.16379	6783.5
337.14355	3084.9
339.1203	3166.1
339.13812	5315.1
339.21021	5788.3
341.15472	3925.4
341.19058	6794.5
341.2258	3368.6
343.16873	5175.1
345.14798	5548.0
345.18481	7554.0
345.22095	5805.8
347.12811	7069.1
347.16443	10590.2
347.20053	12956.9
349.14301	3712.0
349.17828	15413.3
351.17496	3908.0
351.19443	5181.4
353.15482	4760.2
355.16895	6618.3
355.20551	3452.7
357.14841	5768.2
357.18463	3283.5
357.22089	12630.2
359.16385	5265.6
359.19992	7443.6
359.23611	5802.7
361.14407	3022.5
361.18033	3095.7
365.173	4334.3
365.19205	5052.4
365.21109	10186.3
367.15121	2884.7
367.17072	3140.5
367.18735	3506.1
367.20593	7068.1
369.18481	3908.1
369.22244	3046.6
371.16537	5148.6
373.17923	4537.8
373.21603	7541.9
375.23193	2895.8
377.21115	3471.2
379.1701	3695.9
381.22287	4724.9
383.14828	3408.0
383.20029	6334.1
383.23724	7289.8
384.20401	2420.8
385.18024	2802.1
385.21567	20110.5
386.22034	6919.9
387.15744	3250.5
387.19598	4147.3
391.1543	4756.7
391.22595	15208.5
392.23187	3475.4
393.18576	4649.3
395.20132	4306.3
397.25293	5844.8
398.2583	3050.4
399.15945	5702.8
399.1915	2550.2
399.23169	5593.2
401.15842	5685.4
401.21173	4517.6
401.24631	4166.1
403.22653	43651.7
404.23022	8680.2
405.20535	3774.6
405.25516	2863.4
407.23987	2967.4
409.2153	4533.3
409.23816	3319.8
411.19507	3634.4
413.21069	3020.3
415.26303	5056.1
417.1691	3022.9
419.18369	3263.2
419.22168	3808.0
419.2597	3650.2
421.23721	18400.0
423.26602	3853.1
425.24716	5639.9
427.22717	6919.1
429.20618	5340.5
439.19217	11009.1
441.2807	3036.7
443.25659	16512.1
444.26187	2980.3
445.2377	8076.7
445.27185	3964.3
447.34824	2926.8
449.24786	17366.7
450.2475	3077.6
451.26202	8532.2
453.24109	5988.4
457.20163	7735.9
461.26837	36664.4
462.27133	5021.8
463.24857	5312.1
467.25864	23895.9
469.27274	18167.6
470.27869	3769.6
471.25262	4358.0
475.21112	3770.0
477.24139	16524.9
478.2467	3096.7
479.24576	2898.8
485.26804	23365.5
486.27167	5934.0
487.28436	32837.8
488.28687	6453.0
489.26291	4583.1
493.22021	12179.2
495.25293	45151.8
496.2565	10349.9
503.28073	15004.2
505.26025	5573.7
505.29379	24221.2
506.29956	6585.2
513.26312	64155.8
514.26532	15283.7
530.29016	3511.4
531.27344	101348.0
532.27649	28222.5
549.28424	190208.0
550.28833	45869.7
570.89838	3018.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LK
PEPMASS=549.342515
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 122.0735; sirius atomic difference: 8C, 10H, 1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LK
SCANS=3877
ADDUCT=[M+H]+
EXACTMASS=548.335215080742
FORMULA=N/A
SPLASH=splash10-052b-0940000000-c10c8757a044dd901e0a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05982	1914.8
102.41165	1939.1
103.05445	2972.9
105.07008	103400.0
106.07346	5129.7
107.04935	6393.2
107.0857	72532.2
108.08901	2187.9
109.06502	17030.7
109.1014	51912.6
111.04437	1788.9
111.0804	3544.6
113.05988	5897.4
114.08607	1732.8
115.05424	3306.7
117.07005	30819.8
119.08574	100888.0
120.08923	8560.2
121.06503	15007.2
121.10133	33946.3
123.08065	9909.8
123.11708	7051.5
124.08408	1863.9
125.05993	7705.9
125.0962	5171.2
127.03939	2606.3
127.0755	7061.2
128.06229	2356.1
129.07008	24838.4
131.04941	3085.6
131.08572	66981.6
132.08867	1929.8
133.06493	5995.4
133.10136	40022.7
134.10484	2504.1
135.08064	20547.6
135.11714	20342.2
137.05992	6805.6
137.09615	14646.3
139.07564	5618.4
141.07007	16086.9
142.07805	2823.6
143.07065	8017.4
143.08588	35200.9
144.08925	4529.8
145.06506	6626.2
145.10147	59179.2
146.10463	5330.6
147.08073	10055.9
147.11707	118687.6
148.12048	6054.9
149.09645	10008.5
149.13272	13048.0
151.07582	8672.0
151.11195	5894.8
153.06982	3722.1
153.09145	6300.5
155.07074	2293.0
155.08003	3056.3
155.08585	34709.4
156.08929	2650.7
157.08626	2834.2
157.10158	33411.9
159.08084	6947.4
159.11726	25844.6
160.1205	3400.3
161.09645	28840.5
161.1329	19325.3
162.09967	2681.9
162.13597	2108.5
163.07565	9943.1
163.11208	12143.5
165.09125	16429.9
165.12788	2284.4
166.09473	2478.6
167.08582	14275.9
167.10718	2153.4
169.08623	18051.4
169.10146	31157.2
170.1049	2427.5
171.08081	6032.5
171.11714	26175.4
172.12033	2947.3
173.09668	8811.9
173.13287	25671.2
174.13586	2184.4
175.11203	7950.5
175.14824	2291.3
176.11583	1802.2
177.09149	4504.9
177.12775	4714.2
179.08585	7755.6
179.10704	8997.3
180.11047	1746.7
181.08617	6100.9
181.10159	28731.6
181.12323	1969.3
183.10193	87636.7
183.11703	35017.5
184.10527	7872.8
185.09648	10909.2
185.13287	17146.8
186.10437	2221.0
187.11197	21723.3
187.14835	6380.3
188.11508	5980.1
189.09123	4637.4
189.12779	9383.0
191.08606	2410.0
191.10675	3004.9
192.09358	3114.4
193.10133	16146.2
194.11028	1956.5
195.10229	4827.4
195.11717	38441.1
196.12003	2545.9
197.09641	7456.0
197.11809	2432.1
197.13275	58390.0
198.13657	2882.8
199.09685	3920.0
199.11211	14783.6
199.14842	22951.7
201.11243	7558.7
201.12764	14936.2
201.16379	6697.4
203.10724	3451.2
203.1434	5993.4
204.05759	1749.6
205.1015	7571.5
205.12274	4588.9
207.10239	8115.4
207.11714	22927.5
208.12093	2560.2
209.11737	2952.4
209.13277	25617.9
211.1124	9499.9
211.13261	2362.6
211.14868	9616.9
213.12775	28374.0
213.16377	7404.4
214.13074	3961.5
215.14406	12146.2
215.18127	1803.1
217.10152	3184.0
217.12247	8070.5
217.15935	4529.9
218.12682	2283.6
219.11707	13643.1
219.13863	2558.5
221.13293	23434.3
223.13344	3532.2
223.14838	14079.6
225.12785	26195.3
225.16423	24454.3
226.13518	1980.9
226.16779	4647.6
227.12834	4023.2
227.14339	14189.6
227.17986	4660.4
229.12331	4226.2
229.15959	4599.8
231.11754	5105.9
231.13893	4268.1
233.13318	13783.5
234.1377	2181.2
235.11246	2590.1
235.13579	2846.2
235.1485	21129.9
237.12793	7928.3
237.16426	21946.5
238.16762	2685.5
239.14357	12837.3
239.17969	2855.4
241.12154	1934.3
241.15904	6278.3
243.11684	2182.6
243.13881	6183.1
243.17448	5184.5
245.13298	6430.2
247.14854	7877.0
248.15269	1917.8
249.12825	6101.1
249.16423	14106.1
250.16794	3197.2
251.1432	8700.9
251.18001	12406.9
252.18301	1865.2
253.14534	2861.4
253.15894	11159.5
253.1954	2635.5
255.17471	9304.9
256.17789	2049.3
257.13309	5766.7
257.15375	5759.5
259.14847	8977.5
261.12845	2231.2
261.15088	2723.8
261.16449	11456.7
263.14371	4802.1
263.17963	9169.4
265.15906	9413.7
265.1955	4191.0
267.17474	4120.4
267.21213	2071.6
269.15442	4161.0
269.1907	4008.5
271.14792	2738.1
271.16998	3744.5
273.15021	2137.0
273.16418	6469.8
275.14285	4428.4
275.16522	2278.7
275.17972	4480.3
277.15948	6630.0
277.19543	13282.2
279.16092	3520.1
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281.15387	7088.3
281.19031	9185.0
282.19409	2391.8
283.16965	4412.8
285.16409	6384.5
287.18002	5976.5
289.15887	4440.8
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290.20157	2216.3
291.21106	2231.8
293.15411	3927.1
293.18951	3890.0
295.13293	1916.4
295.17062	4035.7
295.20621	76033.0
296.20929	7907.8
297.16745	4990.7
297.18488	2118.0
301.19543	5392.2
302.19873	2096.2
303.17444	4245.4
303.21078	2516.8
304.17877	1964.8
305.19199	3895.4
305.2261	3220.2
307.17197	2156.3
307.20761	2311.1
309.18466	2106.0
311.20068	2360.1
313.19882	2483.6
313.21658	13334.8
314.21994	2205.1
315.21057	2293.8
317.19086	3381.0
317.22687	7081.3
319.16965	2541.2
319.20679	3434.1
321.18579	4092.6
322.2247	1940.7
323.20184	2041.6
325.17975	2302.4
325.19724	2200.5
325.21652	2203.7
330.21616	1978.4
331.16956	3972.3
333.18558	2638.7
333.22266	4842.4
335.2377	13840.2
336.242	3221.6
337.18024	3149.0
337.21677	3399.2
341.22675	4931.5
343.24216	2342.6
345.18649	2303.8
347.18518	2950.7
349.18079	2588.2
351.19547	2840.5
353.24802	4457.4
359.23767	7916.2
361.25278	3773.1
365.21243	2746.7
367.24292	2813.2
369.20667	2156.6
371.20102	2852.1
373.20209	5114.8
375.27078	2081.3
377.24905	2935.7
381.20798	2288.3
385.25372	2380.7
393.2785	4696.1
403.22958	2021.0
403.26291	3376.3
407.22235	2811.2
421.23877	2076.4
436.38385	1945.6
439.24792	4189.6
440.25497	2315.3
441.27921	5855.2
447.34741	3649.8
451.02118	1813.9
451.32031	2035.9
457.25705	2064.6
458.49957	1912.1
459.28973	11418.0
460.29294	3539.5
477.30124	19967.6
478.30408	5023.5
494.29813	2100.6
495.31146	41295.8
496.3147	10665.7
508.46771	1813.1
512.30872	2855.2
513.3219	13690.3
531.33154	5109.6
548.32544	5399.3
549.30176	2930.2
549.3399	3553.0
554.3642	1953.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LL
PEPMASS=549.355849
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 122.0868; sirius atomic difference: 12C, 10H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LL
SCANS=3878
ADDUCT=[M+H]+
EXACTMASS=548.3485494634571
FORMULA=N/A
SPLASH=splash10-0gi1-1940000000-7fb8ba2ba4c167837f13
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.02428	1791.3
53.0028	2180.1
55.01856	4041.4
55.05492	15455.9
57.034	3763.0
57.07063	33674.7
59.04991	14522.8
61.03796	11558.0
61.04185	3882.7
65.03936	2301.3
67.05494	29079.4
67.61118	1605.5
69.03417	26888.0
69.0667	2940.6
69.07056	35522.6
71.04961	5728.1
72.13263	1545.4
74.09698	4191.9
77.03933	2039.6
79.05011	2592.8
79.05484	28507.3
81.03384	2650.0
81.0705	70733.9
83.04436	1744.2
83.04976	28247.3
83.08615	20449.7
85.0654	27434.2
87.04391	1975.3
91.05475	29624.2
93.07039	71526.9
93.07714	2070.3
95.0497	25250.1
95.07899	2704.0
95.08601	68106.7
96.70254	1600.8
97.06518	21554.8
97.1013	2676.9
99.04418	1669.0
99.08107	3349.5
103.05501	2385.8
105.04475	1997.5
105.06224	2921.9
105.07028	74149.3
107.0493	7079.2
107.0859	160537.5
107.09344	2785.1
107.09792	2585.1
109.05723	3251.3
109.06517	46399.3
109.10159	58679.9
109.47966	1658.6
111.04446	3776.3
111.08105	19297.5
113.09596	4493.5
115.05452	3022.6
117.07018	16776.3
118.07796	1778.6
119.04913	4623.4
119.08581	144520.4
119.09992	2942.9
120.09338	2645.7
120.96651	10709.5
121.06492	20925.3
121.10143	173952.7
121.11038	3251.7
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122.07234	2604.7
123.08073	70763.5
123.11708	16457.3
125.06017	15674.5
125.09631	92913.4
128.0623	9007.7
129.07008	38125.6
130.07797	3622.6
131.08568	63321.1
131.09691	2453.1
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133.06453	13064.8
133.07507	3371.9
133.08965	3134.3
133.10132	88710.8
133.11171	1943.0
135.06958	2812.0
135.08057	51934.8
135.11697	40114.8
136.08858	2962.6
137.05975	10143.8
137.09616	54777.6
137.13257	2698.8
137.33391	3265.0
137.34373	1772.5
139.07579	12779.1
139.11154	5663.4
141.07004	4798.3
142.0777	12180.0
143.08571	125119.1
144.09337	119709.1
144.10645	3969.3
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145.10127	101450.5
145.11339	2446.2
146.07237	2238.7
146.1086	3947.0
147.08052	76705.1
147.09378	3478.6
147.11679	36384.2
148.08777	1871.9
149.05942	1895.8
149.09621	121234.2
149.10796	2370.7
149.13223	11386.0
150.10429	2908.9
151.06131	4082.1
151.07545	132761.2
151.08708	1615.6
151.08994	2809.7
151.11162	7714.3
152.0834	2398.7
153.07074	2577.2
153.09105	32755.1
155.08566	24938.5
155.1068	2269.8
156.09352	30054.8
157.10133	120033.0
157.11389	1824.6
158.10921	19332.7
159.0807	45595.2
159.10194	3584.1
159.11694	97348.0
160.08798	13003.7
160.12456	2802.3
161.0963	54941.9
161.13257	30628.1
162.10381	2775.3
163.07509	5493.8
163.11179	45194.4
163.14778	2590.7
164.00783	4263.0
165.06877	3265.9
165.07329	4039.2
165.09114	151394.1
166.07805	2436.9
167.08589	10791.4
167.10062	2106.5
168.09293	6624.7
169.10129	54545.9
170.10912	21718.8
171.07999	7616.1
171.11691	135786.5
171.13156	2196.4
171.14124	2464.8
172.088	3480.4
172.12485	20704.2
173.09639	39015.7
173.1326	67965.9
174.10397	7320.0
175.09566	2767.1
175.11189	43497.2
175.14838	11661.4
176.11996	1999.9
177.09103	15373.5
177.10582	2361.5
177.11137	2555.7
177.12753	22831.5
178.07895	3093.5
179.08542	8699.9
179.10608	15854.5
179.1445	2772.0
179.54829	1696.5
180.09262	5880.7
180.11388	7554.5
181.08516	5448.6
181.10086	37061.8
181.12173	17293.6
182.10881	19620.0
183.09818	2643.7
183.11703	85297.3
184.12445	13411.0
185.09642	14790.1
185.11394	2984.2
185.13255	50303.0
186.10341	4969.4
186.13992	5968.7
187.09393	1786.3
187.11195	36155.5
187.14812	15831.1
188.11972	4744.9
189.09071	3099.2
189.1274	69337.0
190.13525	29427.8
191.10612	7017.4
191.14307	62247.1
192.09276	6296.8
192.11334	3731.1
193.10078	26401.3
193.12187	23469.6
194.10928	13966.0
195.08308	2686.1
195.11734	58475.8
195.13695	5533.4
196.08838	2269.7
196.12473	21051.7
197.09586	11863.6
197.13286	97763.9
197.14996	1223.9
197.1539	3114.8
198.10355	5762.5
198.14001	18678.4
199.11224	31497.5
199.14777	29518.5
200.11919	5540.8
200.15509	1893.9
201.09129	3532.7
201.12747	18409.3
201.16377	7511.4
202.13443	2915.9
203.10651	10012.9
203.14322	137778.6
203.16182	1375.2
203.16655	2325.7
205.10153	3824.9
205.12222	7874.4
206.10942	11393.4
207.11646	42043.1
207.13763	107510.8
208.12411	32779.2
208.14568	14000.3
209.09598	6585.6
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209.15353	27075.1
210.10347	6078.3
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211.11282	26501.5
211.14795	62052.0
212.1194	9098.3
212.1553	4530.9
213.12764	25222.4
213.16347	17261.5
214.13507	3045.3
215.10568	7208.7
215.1432	159167.3
215.16376	2651.2
215.17769	2748.4
216.14937	2922.7
217.12262	19291.9
217.15857	7377.4
218.10896	3439.1
219.11995	7960.2
219.13811	7878.5
220.12537	11181.0
221.13177	42050.4
221.15335	138275.5
221.17766	2046.4
222.14008	15995.1
223.11017	7594.6
223.14825	120775.3
223.16966	2310.6
224.11908	4582.0
224.15582	7568.9
225.1265	44116.1
225.16321	40280.7
226.13474	3756.9
226.1711	4059.1
227.14287	17882.6
227.1795	10334.4
229.12251	9565.8
229.1584	8225.4
231.1156	6865.1
231.17383	3388.3
232.12367	3607.3
233.13145	21417.1
233.15417	8792.7
234.13998	13062.3
235.15057	32861.7
236.12106	2158.8
236.15411	9845.7
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238.13477	3226.3
238.17366	3914.0
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241.12038	3184.3
241.15807	15318.8
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245.13171	7051.4
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246.13895	5653.3
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250.17177	3256.1
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255.14185	2664.9
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258.1402	2133.5
259.14526	6163.8
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260.15436	3373.1
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261.18832	4541.5
262.13687	2974.2
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263.14368	10888.5
263.17938	88100.0
264.15018	3422.5
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266.16547	3681.1
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276.15167	4031.9
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277.19055	8423.9
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301.19415	6635.6
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313.19476	6805.7
314.20193	2117.3
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325.2179	10654.9
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335.198	5566.3
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341.21268	6619.6
343.19968	2641.2
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349.216	23548.2
350.22275	3029.6
351.23337	14132.3
352.24002	32375.4
355.24301	1988.2
357.22043	1925.3
359.23944	3111.0
363.22913	3742.2
364.24014	12487.8
365.24646	3722.7
368.23471	2936.0
369.24579	2854.2
371.23645	3792.0
373.25403	3832.5
375.22778	2901.7
377.24786	2717.0
378.2543	2322.9
379.24701	1942.7
385.24927	2488.9
386.27762	2533.9
387.26889	3533.5
389.24719	3101.9
391.26199	5816.3
395.27322	2464.3
397.25681	6790.1
405.27728	5067.2
406.28589	13917.8
408.26053	4728.0
413.28278	2982.3
415.26367	10107.5
431.29196	4733.9
433.27164	4685.3
435.30176	2320.8
446.31735	2842.2
453.31451	13156.7
457.29141	4936.8
471.32611	28298.8
489.33673	25381.4
513.33704	3368.3
531.34741	28105.1
534.33246	2227.7
549.35638	312687.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LM
PEPMASS=549.370188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 122.1012) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LM
SCANS=3879
ADDUCT=[M+H]+
EXACTMASS=548.36288777
FORMULA=N/A
SPLASH=splash10-0002-0344390000-80f5aaf892c00524adbd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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84.18351	20.0
86.75121	20.0
86.9402	20.0
93.04461	20.0
94.65094	20.0
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95.06145	20.0
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103.82665	20.0
105.06611	176.0
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111.53115	20.0
113.95887	176.0
115.75082	20.0
116.31193	20.0
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119.86156	20.0
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123.08334	348.0
123.11794	204.0
126.02038	20.0
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137.13812	324.0
141.70164	20.0
142.06636	20.0
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152.04156	164.0
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154.3078	20.0
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182.01276	20.0
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184.89412	152.0
186.07741	132.0
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192.13588	152.0
192.19376	20.0
193.11546	272.0
195.72687	20.0
195.90215	20.0
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=36.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 122.104; sirius atomic difference: 7C, 12H, 3N, -1O; buddy atomic difference: 16C, 10H, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LN
SCANS=3880
ADDUCT=[M+H]+
EXACTMASS=548.36572888
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SPLASH=splash10-0002-0345490000-4cc8a113d4ae317929d8
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
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PEPMASS=551.425903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 124.1569) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LO
SCANS=3881
ADDUCT=[M+H]+
EXACTMASS=550.418603320313
FORMULA=N/A
SPLASH=splash10-109a-0941110000-ebd6d0611ba02ea103a9
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 124.1579; sirius atomic difference: 17C, 16H, -6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LP
SCANS=3882
ADDUCT=[M+H]+
EXACTMASS=550.41955757
FORMULA=N/A
SPLASH=splash10-0udi-0951130000-4f9866c80f349a6a1fed
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LQ
PEPMASS=551.85022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 124.5812; sirius atomic difference: -8C, -17H, 3Br, 1Cl, 1N, -5O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LQ
SCANS=3883
ADDUCT=[M+H]+
EXACTMASS=550.842919746332
FORMULA=N/A
SPLASH=splash10-0a5l-0963231010-b0b9c0e75022d13a44fb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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383.2742	6891.8
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578.38025	18542.5
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585.35883	4007.1
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594.37274	3086.4
596.3913	34286.4
597.39325	14707.4
598.39691	5987.3
602.36578	7543.1
603.37018	2892.6
606.77808	1926.7
614.35541	2843.9
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624.38416	5482.1
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634.4071	5548.2
635.41168	4299.7
640.41705	2045.1
642.39557	11975.6
643.39673	2914.7
652.41168	2724.8
653.42047	3122.9
674.42877	2063.0
700.5293	2150.9
740.55176	2039.1
742.46106	2596.3
760.4754	2254.6
770.23309	2099.8
787.49268	2803.1
794.49426	2899.8
796.5069	3402.9
800.51166	3720.9
812.50537	11770.0
813.50787	5382.0
814.51996	33318.7
815.52448	14384.4
819.53009	1972.8
827.50714	2255.3
834.52246	2537.9
836.53851	5527.8
852.54065	2357.1
854.48065	2583.7
854.5531	32400.5
855.55402	18231.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LR
PEPMASS=552.430115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 125.1611) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LR
SCANS=3884
ADDUCT=[M+H]+
EXACTMASS=551.422814746094
FORMULA=N/A
SPLASH=splash10-106r-0941120000-1ae91817bd87ab634215
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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553.69501	58.0
554.11298	52.0
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554.48553	58.0
554.70074	40.0
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555.24121	36.0
555.38013	30.0
555.43085	100.0
555.71594	76.0
556.02216	42.0
556.20398	32.0
556.43762	42.0
556.48047	78.0
556.96295	52.0
611.25806	54.0
615.35443	66.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LS
PEPMASS=552.431333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=52.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 125.1623; sirius atomic difference: 13C, 19H, 1N, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LS
SCANS=3885
ADDUCT=[M+H]+
EXACTMASS=551.42403286
FORMULA=N/A
SPLASH=splash10-0zmi-0952220000-11c7b58dd1abcdc204f3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1346.2937	16.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LT
PEPMASS=552.432861
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=52.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 125.1639; sirius atomic difference: 9C, 19H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LT
SCANS=3886
ADDUCT=[M+H]+
EXACTMASS=551.42556074
FORMULA=N/A
SPLASH=splash10-0l6r-0953220000-e5223346d2ff90fd6a0b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LU
PEPMASS=553.325535
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0565; sirius atomic difference: 9C, 6H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LU
SCANS=3887
ADDUCT=[M+H]+
EXACTMASS=552.31823491497
FORMULA=N/A
SPLASH=splash10-0rru-1930000000-cd25c1a281dd379bd994
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03834	47261.0
55.05386	117426.7
57.0695	61375.7
57.97284	28359.7
67.0536	150305.2
69.0328	146942.9
69.06918	106460.0
73.72848	29512.9
79.05341	222995.1
81.03255	53446.4
81.06908	251822.0
83.04825	87318.0
83.08476	80653.0
91.05323	444884.9
93.06887	509475.1
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97.0638	50104.1
103.05292	54713.0
104.06081	32450.8
105.04396	62560.7
105.06873	656550.7
107.04789	75849.5
107.0846	223227.6
109.06368	84272.8
109.10005	168426.6
115.05323	135071.7
117.06844	200002.8
119.0481	59425.0
119.08434	570160.1
121.06358	431019.8
121.09985	477557.7
123.04279	101880.4
123.07938	63056.9
123.11517	41365.4
125.05837	108285.4
128.06038	184732.9
129.0681	206530.2
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133.06354	81778.0
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135.07916	51717.9
135.1151	77117.2
137.05824	34143.0
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143.084	353486.0
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147.11533	101293.6
149.05838	160935.6
149.09457	83810.1
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161.0578	59809.5
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181.11913	165431.0
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183.07834	43425.7
183.11496	252315.3
184.12268	36028.3
185.09393	66098.2
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187.0731	48423.7
187.10962	41410.2
191.3866	34881.5
192.0912	101814.1
193.09863	247884.1
194.10696	159101.2
195.11469	327883.8
196.12234	362357.0
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197.13052	335067.7
198.13849	46747.0
199.10945	130218.8
199.14616	120006.7
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203.10379	49764.4
205.09926	92042.2
206.10623	71972.9
207.11455	255502.4
208.12289	103233.3
209.13069	209798.9
210.13791	70975.6
211.11122	59882.2
211.14594	659676.8
216.08954	41513.3
217.09894	66050.9
217.11856	47153.5
218.10635	61573.1
219.11403	100427.6
220.12238	84266.7
221.13062	169154.9
222.13803	102708.4
223.1097	95078.3
223.14583	199485.7
224.28661	34302.3
225.08839	39219.7
225.12459	66195.3
225.16064	298883.3
227.14127	66074.2
229.10028	47168.9
230.10646	48737.2
231.11412	103770.7
233.11206	47044.3
233.13206	81593.1
235.10788	73262.7
235.14569	115613.7
236.11702	45322.7
237.12543	42908.7
237.16145	360670.6
239.103	50778.4
244.12163	66519.0
245.12988	97288.1
246.13718	57980.7
247.14525	97107.2
248.11729	60363.8
249.16107	67993.4
251.17589	43801.0
257.13046	54371.9
258.13849	37386.5
259.1467	59922.8
260.15182	69014.1
261.16159	52830.1
263.14032	80642.5
271.1427	43113.8
273.16144	85263.6
275.17664	96948.5
277.15518	38976.9
277.1918	58282.3
283.14453	46376.2
288.14697	47331.1
301.19232	41210.0
305.14975	81139.0
311.17365	53114.0
319.2016	115288.5
461.25439	40168.6
507.31671	57721.2
517.29974	49168.6
535.31512	194019.2
553.32526	929012.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LV
PEPMASS=553.329956
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.061) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LV
SCANS=3888
ADDUCT=[M+H]+
EXACTMASS=552.322656054688
FORMULA=N/A
SPLASH=splash10-0udi-0973140000-4c64b3c05aa80a68b185
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LW
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LX
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CHARGE=1
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FILENAME=C23_library_final.mzXML
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IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000004LX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LX
SCANS=3890
ADDUCT=[M+H]+
EXACTMASS=552.32274144
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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1993.01721	54.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LY
PEPMASS=553.330383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LY
SCANS=3891
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EXACTMASS=552.3230833
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004LZ
PEPMASS=553.329407
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0604) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004LZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004LZ
SCANS=3892
ADDUCT=[M+H]+
EXACTMASS=552.322106738281
FORMULA=N/A
SPLASH=splash10-0udi-0972150000-872bf51e65e981450a63
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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554.44928	52.0
555.33716	586.0
555.38763	102.0
555.86121	41.0
556.32416	44.0
556.42273	63.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004M0
PEPMASS=553.330686
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0617; sirius atomic difference: 14C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004M0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004M0
SCANS=3893
ADDUCT=[M+H]+
EXACTMASS=552.323385903906
FORMULA=N/A
SPLASH=splash10-0759-1950000000-092d7d2489b1c5a6e645
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.03903	2032.9
55.01829	3664.6
55.05476	13331.4
55.6385	1333.4
57.07036	9795.4
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59.90056	1532.3
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71.04921	3474.0
73.17989	1548.8
79.0543	18855.3
81.03345	2908.2
81.06997	30372.4
83.04912	14431.3
83.08546	20006.2
85.06458	2430.7
91.05421	22088.2
93.06983	68242.7
94.28812	1644.3
95.0491	54030.3
95.07982	2485.2
95.08543	34598.7
97.06456	9557.4
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100.9524	1624.3
103.05386	3619.3
105.06287	3278.9
105.06984	60931.6
107.04922	11373.8
107.08544	51862.8
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109.06476	10428.7
109.10104	35443.9
111.04403	1497.1
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113.09589	5630.7
115.05405	3778.2
117.06972	23757.8
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119.0854	70519.9
121.06467	58880.8
121.10105	97776.4
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123.11655	11717.4
125.02341	9283.0
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128.06168	4930.6
129.06987	18611.2
130.07739	5149.8
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133.06496	10915.4
133.10104	94862.0
135.04378	5487.1
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135.1165	12334.9
136.08772	3418.3
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153.0907	2300.8
154.0773	3197.6
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165.05571	2902.6
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170.10872	12355.8
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178.07741	3021.7
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181.1219	36782.1
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182.10886	15996.5
183.08051	6019.5
183.11665	41842.3
184.08781	2992.3
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185.05931	3435.2
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187.11148	12708.3
187.14755	3385.7
189.05453	5157.0
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191.06943	2352.5
191.08673	2335.3
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193.10106	28527.6
194.10861	12975.0
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195.09949	3627.8
195.11655	42531.6
196.12445	51064.6
197.05901	3060.5
197.09589	18678.5
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199.07478	7459.2
199.11139	21400.1
199.14787	26874.6
200.38387	1851.5
201.09129	12742.9
201.12703	5040.9
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203.06944	3205.8
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204.09317	2617.5
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207.11642	29199.9
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277.15842	8000.1
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END IONS

BEGIN IONS
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INCHI=N/A
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END IONS

BEGIN IONS
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004M3
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004M4
PEPMASS=553.3302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
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NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0612) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004M4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004M4
SCANS=3897
ADDUCT=[M+H]+
EXACTMASS=552.322900195313
FORMULA=N/A
SPLASH=splash10-0udi-0962170000-ec8d85fd7da3fb50e118
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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991.9234	41.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004M5
PEPMASS=553.330475
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0615) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004M5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004M5
SCANS=3898
ADDUCT=[M+H]+
EXACTMASS=552.32317502
FORMULA=N/A
SPLASH=splash10-0rta-1793100000-f414654117d823e722f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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END IONS

BEGIN IONS
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PEPMASS=553.33062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0616) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004M8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004M8
SCANS=3901
ADDUCT=[M+H]+
EXACTMASS=552.32332003
FORMULA=N/A
SPLASH=splash10-074i-1984100000-c520e67f6b22c9ab60ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1984.9906	144.0
1987.98523	212.0
1995.55273	212.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004M9
PEPMASS=553.33075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0617) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004M9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004M9
SCANS=3902
ADDUCT=[M+H]+
EXACTMASS=552.323449511719
FORMULA=N/A
SPLASH=splash10-0udi-1982140000-4e59fac4e540fba8c75d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.72251	518.6
55.05463	639.2
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83.08543	2099.6
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99.04868	609.9
105.06992	2491.1
107.08505	3444.7
109.0647	647.7
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111.08045	998.1
116.20043	633.1
119.0854	4652.6
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120.08791	651.6
121.06471	2195.3
121.10096	10735.8
122.10403	1295.5
123.04343	821.6
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125.05947	1274.4
125.09591	1432.9
129.06981	1048.6
131.08519	1560.6
133.06528	611.0
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135.08054	1388.9
135.11668	747.5
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137.0598	708.4
139.11197	729.5
142.4778	605.6
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145.17296	651.5
146.10411	705.3
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148.0844	734.8
149.05945	2657.0
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151.07477	1039.6
155.08519	1475.2
157.10123	5130.4
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173.0965	1516.3
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181.1012	2641.3
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183.11656	3774.8
184.12216	648.0
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187.07686	1151.5
187.11142	1592.8
193.10117	1559.0
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195.1165	3568.4
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316.2142	2000.4
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339.15814	897.2
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353.17776	1115.0
355.20493	1547.4
357.22018	683.6
367.20132	776.2
373.21426	1243.5
374.10022	631.6
374.2211	1249.8
380.46045	670.4
382.19095	1053.1
385.21466	1467.3
401.2084	961.0
431.22174	985.8
432.2287	1790.5
433.23611	1307.0
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451.26099	1062.5
452.26907	1066.6
474.2749	730.7
479.25711	1883.5
480.26135	1209.5
490.31989	733.1
494.31619	1005.2
495.28629	1565.6
496.2886	1112.9
497.26907	2119.0
498.26981	1687.5
507.32614	1366.4
508.32809	1281.5
510.34558	769.1
511.31027	1228.7
518.31354	1319.2
523.65399	668.8
526.34094	1061.7
535.32141	3690.9
536.32507	2777.3
553.33002	33424.6
554.33392	21133.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004MA
PEPMASS=553.330836
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0618) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MA
SCANS=3903
ADDUCT=[M+H]+
EXACTMASS=552.32353633
FORMULA=N/A
SPLASH=splash10-0002-1794200000-63f0a8cc32916309e8c2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1999.00061	280.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004MB
PEPMASS=553.330913
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0619; sirius atomic difference: 14C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MB
SCANS=3904
ADDUCT=[M+H]+
EXACTMASS=552.32361267
FORMULA=N/A
SPLASH=splash10-06sj-1983100000-244d3e144f8466104032
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0621) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MF
SCANS=3908
ADDUCT=[M+H]+
EXACTMASS=552.32382808
FORMULA=N/A
SPLASH=splash10-05tb-1974100000-46b5a531447020f24668
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004MG
PEPMASS=553.331289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0623; sirius atomic difference: 3C, 6H, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MG
SCANS=3909
ADDUCT=[M+H]+
EXACTMASS=552.3239892
FORMULA=N/A
SPLASH=splash10-0il0-0794200000-d0f8f0ac70578147d00b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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553.54236	224.0
554.32367	100.0
649.47339	132.0
867.65576	188.0
1637.1073	252.0
1867.37256	204.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004MH
PEPMASS=553.331204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0622) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MH
SCANS=3910
ADDUCT=[M+H]+
EXACTMASS=552.32390376
FORMULA=N/A
SPLASH=splash10-00kb-1984100000-e192d144c1e819afab31
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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45.86918	304.0
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1949.75842	208.0
1956.01294	204.0
1958.19397	244.0
1965.49304	132.0
1976.82507	232.0
1979.36243	240.0
END IONS

BEGIN IONS
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PEPMASS=553.331375
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0624) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MI
SCANS=3911
ADDUCT=[M+H]+
EXACTMASS=552.32407501
FORMULA=N/A
SPLASH=splash10-0cdj-2973100000-f849a71e1bc5361c4ab1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=553.331393
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0624; sirius atomic difference: 9C, 6H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MJ
SCANS=3912
ADDUCT=[M+H]+
EXACTMASS=552.32409303
FORMULA=N/A
SPLASH=splash10-075a-1973100000-5154ea9b0a55725993cd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=553.331622
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0626; sirius atomic difference: 9C, 6H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MK
SCANS=3913
ADDUCT=[M+H]+
EXACTMASS=552.3243217300001
FORMULA=N/A
SPLASH=splash10-0cdj-2973100000-2a351e12600a72c846c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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END IONS

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FILENAME=C23_library_final.mzXML
SEQ=*..*
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NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0624) [M+H]+
PI=Pieter Dorrestein
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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PEPMASS=553.331768
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0628; sirius atomic difference: 3C, 6H, 6N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MM
SCANS=3915
ADDUCT=[M+H]+
EXACTMASS=552.32446794
FORMULA=N/A
SPLASH=splash10-01wb-1973100000-4690b5d4f777893d69df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004MN
PEPMASS=553.331824
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0628) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MN
SCANS=3916
ADDUCT=[M+H]+
EXACTMASS=552.32452354
FORMULA=N/A
SPLASH=splash10-00di-1983100000-8a4d1fb67f7580ade270
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.063; sirius atomic difference: 14C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MO
SCANS=3917
ADDUCT=[M+H]+
EXACTMASS=552.32468747
FORMULA=N/A
SPLASH=splash10-02aj-1973100000-a2b6a507780117422e09
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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455.27234	236.0
455.64423	96.0
456.26514	156.0
459.24463	248.0
459.27124	360.0
460.24268	200.0
460.27679	160.0
461.25482	404.0
461.31699	208.0
461.77493	112.0
462.25076	384.0
463.25839	248.0
463.53653	180.0
463.56647	300.0
464.30292	92.0
465.23288	216.0
466.25388	192.0
466.28879	176.0
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467.289	356.0
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468.26178	236.0
468.30356	160.0
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469.2457	204.0
469.27811	272.0
469.39255	248.0
470.25266	444.0
471.26141	180.0
471.311	180.0
472.04062	180.0
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473.31985	236.0
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475.27557	180.0
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493.3028	548.0
493.67877	108.0
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494.31506	240.0
494.83221	96.0
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496.36337	168.0
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510.3345	236.0
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517.08929	168.0
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520.3006	240.0
522.28601	160.0
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525.30981	236.0
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526.33533	148.0
527.30072	164.0
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620.58319	108.0
632.59491	116.0
647.435	136.0
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651.16815	100.0
653.26477	120.0
661.38342	160.0
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683.82397	92.0
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702.95538	100.0
703.49304	132.0
731.73053	100.0
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791.35913	116.0
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857.66046	116.0
894.11597	92.0
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940.56787	112.0
958.9892	128.0
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995.45807	172.0
995.95361	124.0
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1600.95361	300.0
1618.13171	224.0
1629.77124	188.0
1632.31616	244.0
1633.49695	264.0
1637.69702	216.0
1642.34644	116.0
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1651.03418	152.0
1655.23694	116.0
1657.29993	208.0
1667.09814	304.0
1667.43091	224.0
1685.88342	248.0
1691.64246	248.0
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1701.18909	132.0
1707.93518	216.0
1730.4281	104.0
1733.42273	92.0
1734.76379	120.0
1737.24854	208.0
1740.62231	104.0
1742.62158	132.0
1742.89539	276.0
1752.31067	272.0
1760.05798	244.0
1760.24146	184.0
1767.51318	248.0
1779.97058	148.0
1782.021	176.0
1785.10693	276.0
1792.64014	268.0
1794.11328	240.0
1799.90247	204.0
1800.8302	296.0
1804.46777	236.0
1806.26685	208.0
1811.44104	228.0
1811.64404	132.0
1815.9447	280.0
1821.08179	144.0
1830.62915	164.0
1840.12463	184.0
1841.93286	176.0
1846.04724	280.0
1848.43945	132.0
1855.56555	224.0
1858.80371	224.0
1864.43872	204.0
1866.31885	280.0
1867.3324	240.0
1867.72754	200.0
1870.83875	140.0
1881.9812	220.0
1882.3175	232.0
1884.0083	132.0
1889.98376	180.0
1890.62329	348.0
1899.41516	184.0
1902.00647	244.0
1904.98987	220.0
1906.18738	236.0
1907.5415	212.0
1909.31311	292.0
1910.56409	256.0
1914.53699	176.0
1918.19177	200.0
1928.18213	216.0
1929.78845	148.0
1931.22961	276.0
1933.82507	232.0
1940.77209	216.0
1942.18225	228.0
1945.74939	156.0
1954.82654	116.0
1960.54358	188.0
1963.19385	112.0
1965.16724	284.0
1966.69202	132.0
1969.39929	172.0
1971.05811	212.0
1971.2876	172.0
1974.07764	268.0
1980.203	256.0
1995.64233	192.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004MP
PEPMASS=553.332016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.063); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MP
SCANS=3918
ADDUCT=[M+H]+
EXACTMASS=552.3247159912111
FORMULA=N/A
SPLASH=splash10-0089-2962000000-55d62bb44ccdcdda4e57
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.02178	229.5
55.01833	29.0
55.05465	604.1
55.07505	15.1
57.06968	544.9
57.22054	32.4
59.04879	528.1
60.04554	46.4
65.03876	106.3
67.05312	750.2
67.7283	63.2
69.03369	474.6
69.07063	1013.6
69.09679	13.1
71.01123	153.5
71.04971	463.8
71.08492	475.6
77.0389	149.3
77.07266	5.0
79.05406	991.9
81.03311	145.2
81.06956	1575.2
82.06576	154.0
83.04967	141.3
83.08511	298.5
84.0892	265.1
84.13103	7.0
85.04732	59.1
85.0676	45.5
87.04364	98.3
89.0592	495.1
89.83099	29.0
91.05369	161.1
91.16311	78.0
93.06931	1006.9
95.04926	842.0
95.0854	1314.8
95.12349	18.8
95.56483	13.2
95.72454	36.1
97.02701	147.3
97.06475	456.0
103.62537	41.0
104.06303	259.8
104.09258	9.4
104.10537	194.5
105.06907	1853.4
105.50753	78.8
106.07543	275.3
107.08554	369.3
108.05169	486.5
108.09147	53.6
109.02644	178.5
109.06356	194.7
109.10107	489.7
109.79984	10.0
110.10589	42.1
111.0418	347.9
111.07844	63.4
111.11458	108.0
113.23087	30.2
117.06802	316.9
119.04973	133.3
119.08473	1056.0
119.28893	27.2
120.09013	432.2
120.13673	5.1
121.02769	207.3
121.06418	1771.7
121.10113	3620.2
121.28983	44.4
122.06874	157.0
122.10258	95.2
123.04507	376.1
123.1172	309.7
123.16848	5.0
123.27649	63.0
124.93674	260.9
125.05862	379.3
125.09918	271.9
125.13231	11.2
125.1554	7.0
126.06241	229.2
129.06694	336.2
129.09088	87.5
130.07733	33.0
131.08545	1559.2
131.12508	11.1
132.09421	228.0
133.06288	37.5
133.08342	219.7
133.10066	1698.3
135.04385	270.6
135.07449	132.1
135.11583	155.6
137.05795	215.1
137.09337	36.3
137.13164	83.0
138.05522	45.9
141.06932	309.7
142.08585	292.0
143.08588	665.1
144.06764	75.4
144.09073	247.2
145.06589	159.8
145.10103	1072.3
147.07916	537.1
147.11734	825.6
147.24297	36.4
148.08344	168.0
148.12038	92.4
149.05858	524.0
149.09621	360.7
150.06467	71.2
151.07608	442.3
153.1268	66.2
154.07501	299.6
154.14026	8.0
155.0097	159.6
155.08705	621.3
155.13522	15.1
155.24237	21.2
156.09238	697.1
157.10086	789.0
158.10457	310.9
159.08057	575.1
159.11601	978.8
160.08701	376.9
160.12071	35.0
161.09491	542.0
161.12756	141.0
163.07545	385.3
163.11133	635.8
165.05733	101.1
165.10129	189.0
166.0782	44.6
166.15829	269.6
166.18362	10.0
167.08508	436.4
167.10645	112.2
167.50327	47.1
169.09995	1266.3
170.10434	117.1
171.0439	78.0
171.11717	644.0
172.08667	118.1
172.12253	327.3
173.09816	86.9
173.13155	345.7
174.13916	68.8
174.95593	59.5
175.11145	216.6
175.1441	137.0
176.11124	39.1
176.14151	147.0
176.16658	8.0
177.09023	81.0
178.08589	175.2
179.08496	549.8
180.08737	430.2
181.10194	266.9
181.12178	415.5
182.10597	574.3
183.1158	1285.1
184.07596	42.5
184.12402	116.3
185.03413	51.8
185.09558	36.8
185.13034	492.4
186.13736	116.1
187.07274	129.3
187.11203	149.9
189.05493	233.1
189.09006	328.2
189.12848	235.1
189.17896	33.2
190.09525	118.6
190.1265	43.2
192.09172	52.5
193.10085	552.0
193.12163	183.5
194.07082	68.4
194.10936	322.3
195.11337	259.2
196.12491	1352.6
197.09598	217.6
197.13087	854.6
197.33775	10.2
198.09531	230.5
198.13858	553.5
199.11247	386.7
199.14795	209.2
201.07771	38.1
202.09682	253.8
202.16647	189.7
203.07068	78.0
203.10548	668.0
204.07738	85.2
205.07619	47.6
205.10201	333.7
205.12001	126.6
205.15279	75.9
206.10693	137.8
207.08321	142.6
207.11624	475.9
207.13637	415.2
207.45688	117.2
208.12604	338.3
209.07658	66.1
209.13243	587.8
210.10014	258.0
211.08102	109.0
211.10709	80.1
211.14777	1559.5
212.0771	151.7
212.11742	41.1
212.15366	516.4
213.14098	35.2
214.21263	29.2
215.06891	147.1
215.08437	102.3
215.48616	30.2
216.14473	98.1
216.18544	58.9
217.10144	116.3
217.11737	100.5
218.10997	19.1
219.1161	548.7
219.13507	375.3
219.20544	14.0
219.26204	26.0
220.08838	266.8
220.1225	71.1
221.09003	61.4
221.1331	761.9
221.44443	20.0
221.88377	28.6
222.10651	121.0
222.13824	237.3
223.10858	538.3
223.14958	67.1
224.07358	84.6
224.1154	182.1
224.15564	89.2
225.09944	35.1
225.12592	158.4
225.16295	116.7
226.13455	295.1
227.1075	121.9
228.14905	37.0
229.09682	212.2
230.10657	181.7
231.07722	72.0
231.11426	237.2
231.25655	16.1
232.12308	454.8
232.92944	18.2
233.09392	72.9
233.13205	258.9
234.10341	372.1
234.13429	296.6
235.11484	88.1
235.14566	874.6
235.18225	19.2
236.12196	30.6
236.15529	179.2
236.59312	78.3
237.08517	86.0
237.12383	107.6
237.16039	741.5
238.17198	40.1
238.25311	145.3
239.1017	43.6
239.13927	157.5
240.02243	74.2
240.11548	227.6
240.17119	105.0
241.16129	40.7
241.84367	26.1
242.12541	173.7
243.11725	177.4
245.12877	250.2
246.13361	241.3
247.11064	501.2
247.14699	480.1
248.15279	51.0
249.0892	167.8
249.12518	352.6
250.09993	46.5
250.13287	53.5
250.17723	166.7
251.10385	281.0
251.14243	185.1
251.17508	359.3
252.15135	111.7
252.1819	97.4
253.12465	22.3
253.15616	162.8
255.09868	257.5
255.11497	95.0
255.14136	24.3
256.12585	39.0
256.15601	21.2
257.1297	608.5
259.14716	353.1
259.5687	22.0
260.11938	140.4
260.15366	639.8
261.12836	172.8
261.16669	49.1
262.13174	180.8
263.10742	115.2
263.14209	968.1
263.17755	135.5
264.14703	327.4
265.1196	222.9
266.15967	145.0
267.11987	45.3
268.11853	222.6
271.12177	109.8
271.14557	287.6
271.67645	19.0
272.15509	84.4
273.12573	52.9
273.15857	208.9
274.12836	93.2
274.69128	106.5
275.10168	321.8
275.14355	125.3
275.17688	516.9
275.38406	32.9
276.14508	37.0
277.1207	258.2
277.16486	58.8
277.19321	205.9
277.71219	21.3
278.11905	251.8
278.16379	170.2
278.19196	145.5
279.09811	37.5
279.12698	31.3
280.12421	182.0
280.74194	13.9
281.15213	302.0
281.18597	15.0
282.13519	171.8
283.15396	73.3
284.15259	196.7
285.12161	160.4
285.16214	230.2
286.16724	191.2
287.14877	58.7
287.18082	11.4
288.14536	217.3
288.18384	169.4
289.12521	53.1
289.19232	57.7
290.19702	146.8
291.14362	17.0
293.0441	40.1
293.11548	32.5
293.1864	47.8
295.1507	42.0
296.15573	700.1
297.16183	157.0
298.13263	92.1
298.1687	107.9
299.1431	63.0
299.17526	343.1
300.18451	201.4
300.22592	7.0
301.12308	307.2
301.15738	139.8
301.19302	94.5
302.19873	104.4
303.07465	38.2
303.20779	89.0
304.03809	185.4
304.15118	28.6
304.18439	181.5
305.18573	41.7
306.2225	112.4
308.15109	68.8
308.21512	138.9
309.14529	76.0
309.1651	239.0
309.25827	15.1
311.10516	267.2
311.14413	255.1
311.18622	26.0
312.14981	67.6
312.18533	60.4
312.30923	99.4
313.11975	1068.5
313.15451	161.6
313.19519	62.2
313.60577	27.7
314.12424	282.5
314.16019	48.1
314.20865	112.2
315.13416	360.4
315.20901	86.6
317.53217	21.1
318.20007	42.4
319.16635	43.4
319.20047	184.3
320.1561	280.0
320.17609	129.2
320.20828	165.7
322.17068	133.0
323.14029	125.6
323.17355	49.0
325.19266	144.7
326.12326	141.8
326.16534	483.8
327.13559	197.1
327.15857	51.4
327.20773	98.0
328.08163	163.4
328.10876	197.5
328.14676	87.0
328.21597	199.2
329.14786	91.1
329.1868	285.5
331.1665	123.5
331.2103	366.1
332.20932	79.9
334.17111	160.3
335.17752	328.1
335.2807	9.8
336.18573	33.4
339.13446	155.3
339.17578	69.4
339.20416	225.7
340.1452	36.7
340.17773	47.6
341.15176	18.2
341.17117	36.4
342.18726	170.4
342.25748	52.5
343.16336	77.7
345.15738	115.0
345.22095	66.6
347.17703	111.6
348.18524	309.9
349.15991	101.4
350.16415	37.2
350.19702	272.3
351.1738	398.7
351.2012	97.1
352.17111	123.5
353.18906	107.5
354.18604	180.8
355.19604	42.1
356.20685	69.3
357.17621	103.0
358.22363	63.0
359.103	7.0
359.20737	114.0
361.19025	126.9
362.12878	259.3
363.17233	82.5
366.15274	118.2
366.19598	54.8
367.1951	132.0
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370.19073	114.0
371.17538	81.8
372.15927	75.0
372.20331	202.1
373.15933	51.1
373.21631	205.4
373.55569	112.7
376.22894	32.7
377.177	16.2
382.18817	56.7
384.17661	151.8
385.19653	249.1
386.19443	151.0
387.2168	45.9
390.21161	21.1
391.24323	54.7
392.2048	59.5
392.26675	17.2
392.90775	27.2
394.22748	93.8
395.19846	70.3
395.23868	30.2
399.22577	166.2
402.23499	71.6
404.22339	120.0
406.22522	59.3
406.41519	14.5
407.13257	37.1
407.23834	50.1
407.2739	66.2
409.25885	220.2
412.2294	167.2
414.21765	30.2
415.19196	49.6
415.26361	48.1
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417.21478	60.3
419.03445	51.3
419.24002	100.0
419.2756	41.0
420.27237	49.3
421.25092	83.4
421.29935	107.1
423.05292	89.3
423.21967	54.7
426.28964	62.4
427.22473	100.2
427.25513	241.0
429.25183	121.1
430.24557	120.8
430.26709	27.5
431.26422	22.3
432.23257	54.4
433.27231	139.7
435.21545	58.0
437.23907	214.6
443.26846	131.1
446.27994	49.0
447.22913	267.5
452.23154	97.0
452.27567	40.1
453.23734	99.4
459.26419	48.6
461.2453	158.9
462.25137	210.7
466.12802	27.2
472.29367	19.9
473.19659	56.9
473.31113	66.1
474.2001	99.3
476.23871	69.3
477.28812	29.1
478.09308	50.0
479.25671	128.3
487.26266	115.9
488.26093	35.0
489.31534	118.2
490.32782	33.0
493.32935	116.0
494.31598	150.0
495.25995	25.4
497.26373	200.6
497.29129	76.8
507.26947	118.4
507.32394	64.3
508.32794	278.1
508.37302	16.0
510.33386	72.1
511.32379	43.6
526.34454	106.4
535.30841	122.4
536.31146	179.9
553.28223	71.2
553.32727	71.9
553.42493	26.0
554.33221	14.6
554.37769	61.4
555.36487	69.4
555.44598	32.0
556.42096	68.3
556.46198	49.0
557.27386	14.4
849.41418	124.0
911.63513	78.0
2175.1604	65.0
2624.96802	45.0
2669.57642	43.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004MQ
PEPMASS=553.332647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.0636; sirius atomic difference: 14C, 6H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MQ
SCANS=3919
ADDUCT=[M+H]+
EXACTMASS=552.3253468300001
FORMULA=N/A
SPLASH=splash10-01vk-1973100000-4a5c5864876f966e3a59
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1935.90161	200.0
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1961.90405	172.0
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1991.12976	152.0
1991.84827	188.0
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1992.9397	200.0
1993.59644	124.0
1995.896	116.0
1998.31226	152.0
1999.54761	148.0
2000.07214	200.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004MR
PEPMASS=553.436951
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 126.168; sirius atomic difference: 17C, 18H, -6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MR
SCANS=3920
ADDUCT=[M+H]+
EXACTMASS=552.429650683594
FORMULA=N/A
SPLASH=splash10-0zfs-0942120000-6f4ec8214e2cb205ad31
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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559.49976	64.0
561.03613	48.0
610.20752	70.0
623.34143	52.0
790.58258	46.0
857.31592	68.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004MS
PEPMASS=555.331045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 128.062; sirius atomic difference: 10C, 8H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MS
SCANS=3921
ADDUCT=[M+H]+
EXACTMASS=554.3237454736241
FORMULA=N/A
SPLASH=splash10-0670-0941010000-6e184ec74ed6c0134352
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05428	2505.4
105.06988	39031.5
107.04908	12211.3
107.08553	48519.2
108.08878	2649.0
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110.1045	2122.8
111.0442	3470.2
111.08043	3971.9
111.11678	1847.6
113.05962	6153.0
115.05414	6058.7
117.06987	83646.1
118.07323	4530.3
119.04913	8191.9
119.08553	78770.0
120.089	6909.3
121.06476	17814.2
121.10119	44606.3
122.1046	3324.3
123.04417	2452.9
123.08032	6784.9
123.11685	31914.3
125.05959	10528.7
125.09605	2379.7
127.07554	12910.3
128.06189	3310.7
129.06992	22205.6
130.07748	2456.1
131.04919	4888.7
131.08554	41481.7
132.08887	1975.0
133.06491	8465.3
133.10117	46540.9
135.04401	3736.5
135.08038	26415.2
135.11679	51542.8
135.19232	1640.7
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137.13254	11199.7
139.1118	3278.3
141.06999	11971.1
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143.07021	4699.2
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145.06483	30588.7
145.10118	38597.0
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147.08046	16218.5
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149.05978	4720.7
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153.06995	3065.6
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167.07069	2310.3
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189.1274	9979.3
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191.10634	4914.4
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195.11668	16615.0
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197.0961	11410.3
197.11757	3126.9
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199.07545	4676.6
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199.11172	7434.7
199.14801	14192.1
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203.10651	5651.6
205.10088	3715.3
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209.09621	4136.4
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215.10678	12005.5
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217.1015	3700.4
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219.10187	2821.6
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223.11168	12154.9
223.13306	3073.3
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225.12738	7637.5
225.16405	16326.7
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227.17952	20626.0
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263.14328	5301.3
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269.15363	4734.3
269.18997	5747.8
271.13324	3995.1
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273.16376	4465.3
274.61563	2013.6
275.12781	2352.7
275.14236	3818.2
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277.14532	2040.9
277.15906	6183.7
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283.20529	2793.4
285.14972	2164.3
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289.14322	3493.6
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293.22534	2964.5
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298.18884	2981.7
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303.20975	2019.4
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311.14661	2009.6
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445.23819	2509.3
445.27325	8265.0
447.34836	2507.3
455.29404	12841.1
456.29803	5824.5
457.31113	6058.3
458.31329	2032.1
463.25064	3551.0
463.28098	9147.3
465.27847	3566.2
473.30551	11791.7
474.3093	3081.5
475.32025	12236.6
481.29474	3744.8
483.28802	12844.2
484.29269	3182.9
491.31503	8243.3
492.3187	2441.1
493.33124	9020.5
499.26901	4211.3
501.29974	23035.9
502.3028	9920.8
509.32645	5850.7
511.34241	5929.4
512.34558	2177.4
519.31073	46917.8
520.31372	9429.5
537.32092	57182.5
538.32495	18078.1
555.33167	72584.1
556.33514	21324.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004MT
PEPMASS=555.331276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 128.0623; sirius atomic difference: 10C, 8H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MT
SCANS=3922
ADDUCT=[M+H]+
EXACTMASS=554.323975655807
FORMULA=N/A
SPLASH=splash10-05o1-0940010000-9346a8ac75ccbc3e4f14
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.04913	4591.1
107.08551	14665.0
109.0648	8702.2
109.10114	12203.4
111.04401	12062.6
113.05942	2387.7
117.06982	7446.0
117.81356	1902.2
119.08555	15110.9
121.0647	6229.2
121.10118	11012.6
123.08027	4595.1
123.11685	4824.0
125.05989	1604.2
125.09606	5549.8
129.0546	16379.1
129.0699	8326.0
131.08556	22686.5
132.08913	1881.3
133.0649	8069.2
133.1011	16871.4
135.08025	6092.2
135.1167	7068.6
137.05956	13079.9
139.07524	3624.3
141.05443	8244.8
141.0696	3766.9
143.07013	2690.3
143.08543	14408.0
145.04947	3674.0
145.06476	6006.2
145.10112	20785.4
147.08029	9850.3
147.11697	9559.0
149.05963	2423.9
149.09604	4565.7
149.13231	3763.2
151.07515	6222.6
151.11169	6458.2
155.07028	19004.5
155.08559	7665.1
157.06438	1950.8
157.10118	12789.9
159.06503	1789.7
159.08043	4631.3
159.11678	12361.6
161.05971	6850.6
161.09616	6295.8
161.13234	7154.6
161.35455	1661.3
163.07509	6567.2
163.1118	1813.7
165.05438	5774.8
167.07008	3072.2
167.08546	2743.7
169.10132	13042.7
171.08044	3617.0
171.11674	14654.1
173.09592	8479.2
173.13301	7329.5
175.07513	8600.4
175.11174	4103.3
175.14764	2466.9
177.0909	2365.0
179.07011	14003.1
179.08551	2923.1
179.10631	1826.9
181.04994	1946.5
181.08548	6574.0
181.1011	7893.1
183.06528	11802.8
183.11685	12594.5
185.09601	4766.3
185.13237	9289.2
187.11168	5390.1
187.14784	6315.8
189.12753	2424.7
193.08586	14665.1
193.10092	4605.6
195.11658	12120.8
197.08054	5772.3
197.09593	2730.4
197.13225	9805.2
199.05978	1514.9
199.08701	1459.5
199.09642	3636.1
199.11166	4681.7
199.14815	8449.4
201.07552	5261.8
201.09109	2383.9
201.12727	4820.4
201.16373	2911.8
203.10626	7274.1
203.1429	2432.0
205.10126	2652.6
207.06534	1620.3
207.10162	1783.1
207.11659	5148.2
209.08006	4103.2
209.13239	9062.6
211.09642	10585.9
211.11159	5470.4
211.14786	5724.8
213.12723	4378.8
213.16373	4542.0
215.14313	3963.7
217.10072	2131.1
219.10181	1871.7
219.11653	4026.8
221.13281	8768.4
223.11238	2632.7
223.14832	5029.7
225.07567	4278.6
225.12715	5734.7
225.16362	5575.6
227.10629	2842.8
227.14342	4532.6
229.12294	4684.0
229.15916	3439.7
231.10168	2759.3
233.13243	4184.3
235.14813	2738.7
237.12704	3376.4
237.16409	10010.3
239.12711	2577.7
239.1432	2904.2
239.17992	4263.4
241.12227	2272.8
243.11742	1493.4
243.13841	3481.7
245.11711	2778.6
245.13135	2514.5
247.13245	2148.7
247.1483	3625.6
247.16733	1680.0
249.11226	3701.3
249.12921	1917.1
249.16351	3902.2
251.14296	1777.0
251.17883	2007.5
253.12236	3139.2
253.15858	3072.0
253.19522	2337.1
255.13805	2609.9
255.174	6296.4
257.15298	1886.4
259.14755	2610.9
261.14825	1684.2
261.16293	2331.9
263.14294	2025.9
263.17908	5919.9
264.18225	1792.9
265.15887	3025.1
265.19473	1836.8
267.12274	3902.1
267.17331	2083.9
269.15344	1884.6
271.13229	4436.1
271.16943	1830.3
273.14813	2339.7
273.16272	1912.5
275.12781	2379.6
275.14209	2656.0
275.17932	6728.7
277.14374	3967.9
277.15845	3187.9
277.19489	2542.2
278.20081	1397.5
279.17389	4617.4
281.18979	8101.7
283.14755	1986.2
285.14911	2530.5
285.16296	2376.1
289.14325	3223.5
289.15863	2833.1
293.18994	4575.6
295.15408	2900.2
295.16965	3085.1
297.14832	1704.6
297.18521	2060.3
299.12817	2118.8
299.2002	2357.1
301.19501	1873.6
303.15805	2103.5
303.20984	2920.2
305.15289	2420.9
305.19083	2077.5
309.13312	4314.8
313.19547	1686.1
315.15918	2198.9
317.13837	4357.0
317.19122	1669.1
318.79895	2255.1
319.15292	1480.8
319.20517	1702.5
321.22125	1689.1
325.21481	2141.6
331.20578	3094.8
333.16971	3427.1
335.14792	4010.2
335.2009	2565.3
339.21198	2378.6
339.23102	2713.0
351.23148	1948.8
373.25168	1789.7
375.22928	1782.5
417.24307	8520.2
435.25308	5076.5
445.23877	1828.4
453.26334	3569.3
463.24905	2453.7
481.25766	2220.1
483.28638	1715.2
501.29913	7659.5
519.31055	21537.8
520.31232	5249.0
537.32068	18580.7
538.32245	3909.9
555.10602	2949.1
555.27417	2219.4
555.33301	12812.1
556.33502	2053.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004MU
PEPMASS=557.382749
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 130.1137; sirius atomic difference: 11C, 14H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MU
SCANS=3923
ADDUCT=[M+H]+
EXACTMASS=556.3754487678431
FORMULA=N/A
SPLASH=splash10-03di-0950000000-355df79163c77fa5f684
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.07004	13467.2
107.04931	2025.7
107.08566	15451.7
109.06138	2315.9
109.06489	25636.8
109.1013	9751.7
109.14349	1582.5
110.97767	1659.0
111.04442	2009.7
111.08051	22153.3
113.05975	8472.8
113.09614	194068.7
114.09956	7136.0
115.07555	1661.8
117.0546	1496.6
117.06992	2872.0
117.09103	1853.7
119.08564	10367.5
121.0648	5978.3
121.1013	7756.3
123.08048	85811.0
123.08505	3260.1
123.11687	2163.4
124.08382	2849.6
125.05976	25842.0
125.09617	44273.8
125.10078	1673.7
125.35561	1684.6
126.06322	2274.3
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127.07545	4466.2
129.06963	2320.0
130.09766	1896.2
131.07021	6007.0
131.08574	8958.0
133.06499	3253.4
133.10133	8761.5
135.08041	5605.7
135.11685	5126.5
137.05945	1730.3
137.09615	13463.1
139.07545	19368.2
139.1115	7446.2
141.09103	61080.5
142.09427	3248.5
143.08542	6333.9
145.10117	18560.7
147.08057	6061.4
147.11702	8979.6
149.09601	9086.5
151.07539	18720.4
151.11192	4842.7
153.09103	22790.9
155.08578	2886.9
155.10667	5073.5
157.10138	10297.0
159.08061	4328.5
159.117	11682.3
160.95192	1595.5
161.09619	4939.9
161.13254	7223.7
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165.09103	10518.8
165.12741	1901.5
167.10674	4750.8
169.08603	3565.8
169.10129	8399.0
169.12245	3333.4
171.11705	9549.0
173.09621	3240.2
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174.12334	2695.0
175.11177	5843.9
177.09064	1720.4
177.12752	5379.3
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181.08612	3688.7
181.10115	2943.0
181.12234	2544.4
183.10162	26110.1
183.1169	12183.0
184.10489	2034.5
185.09598	2634.0
185.13264	17567.3
186.13567	2394.3
187.11198	4309.1
187.14799	5605.8
188.11456	1744.7
189.09093	2843.7
189.12737	6028.2
191.10635	5693.8
191.14265	2042.9
193.1012	2579.7
193.12236	5353.6
195.10139	6578.1
195.11659	11497.7
196.12485	1977.0
197.11734	5034.5
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197.29922	1826.4
198.13591	1727.8
199.11142	1842.6
199.14786	9777.5
201.11197	2366.9
201.1274	7002.1
203.14302	3611.4
205.12248	7842.9
207.11705	7020.2
207.13803	2250.0
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211.14851	9997.3
213.12752	5212.1
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215.17978	2677.5
219.11691	5915.3
219.13832	5176.9
221.13287	23232.7
221.15453	1773.0
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224.21344	2001.4
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225.14827	1867.5
225.16429	13832.2
227.14296	5361.8
227.17953	3127.3
228.18338	2657.8
229.12238	3380.3
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234.14027	5569.3
235.13449	2851.0
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236.15164	6399.9
237.12756	1889.3
237.14909	7694.2
237.16389	16546.5
239.12971	1757.5
239.14294	2779.8
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240.18349	2225.4
241.15878	3447.5
242.18642	5602.8
243.17429	5121.8
244.16557	4506.9
245.13214	2641.6
245.19032	3047.3
247.14842	9512.8
248.15567	5325.7
249.12805	2169.5
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250.16808	3837.8
251.14363	3287.7
251.17966	12009.8
253.1588	3740.0
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255.15999	3146.5
255.17438	9452.5
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259.13345	1722.9
259.14807	3552.3
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262.1713	6719.7
263.14276	2545.0
263.17929	8564.6
265.15854	4751.2
265.19522	5890.9
267.17465	6869.9
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269.19028	4915.3
271.17026	1802.3
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275.17963	3870.3
275.19968	1977.0
276.18701	2567.6
277.159	3455.6
277.19495	5967.8
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280.21365	1663.8
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281.1893	2142.7
283.20547	4959.0
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287.18164	2388.4
287.20029	3448.1
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289.19534	10214.0
289.21671	2485.8
290.20074	1736.8
291.1748	3351.8
291.21088	30968.9
292.21454	5094.8
293.22598	5180.2
295.2059	4042.2
301.19461	4340.3
302.20026	1972.2
305.19064	2027.2
307.20563	4670.5
309.22147	9177.3
311.23706	2971.8
313.19516	2230.6
315.21088	3194.7
317.1904	1748.9
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323.23761	2901.9
327.23285	2862.6
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333.22125	4778.2
335.20047	1800.4
335.23657	2267.0
339.23184	3054.0
343.24164	2744.7
347.23727	3165.1
349.21643	1688.6
356.25467	3662.8
363.23141	2237.2
363.27191	1643.1
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372.33752	3862.7
373.25296	2663.4
376.33304	2170.7
381.24213	2094.0
384.25095	1782.5
391.2634	2128.1
397.23608	2037.8
405.27786	2138.2
421.27225	1816.3
423.29004	3819.6
428.27628	1946.0
443.29218	2222.0
453.70801	1843.5
455.31509	2549.5
474.24347	1752.4
475.32059	6091.2
481.33194	5460.9
493.33133	6946.5
507.34583	4823.9
525.35736	14446.5
526.36273	3165.6
539.37396	2708.8
556.42255	5125.8
557.38422	16229.4
558.38666	2439.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004MV
PEPMASS=557.383327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 130.1143; sirius atomic difference: 11C, 14H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MV
SCANS=3924
ADDUCT=[M+H]+
EXACTMASS=556.3760267115221
FORMULA=N/A
SPLASH=splash10-053r-0931000000-dec0d9d29c1e990615db
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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115.05408	12477.2
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120.09264	6111.8
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121.1011	218852.5
122.10435	9137.9
123.08039	57651.3
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125.05964	36098.3
125.09595	24893.8
127.03893	16162.6
127.07528	98719.2
128.06203	9928.3
128.07881	6514.1
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129.06981	62078.6
129.65694	3659.4
130.0778	5393.5
131.04869	6885.4
131.08546	214767.2
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133.06479	48179.9
133.10109	375719.8
134.10448	20974.0
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135.11671	268484.0
136.12013	8847.4
137.05962	29880.4
137.09605	84820.1
137.12759	7860.1
137.13246	102967.1
138.09921	4639.2
138.13554	7619.0
139.07523	14118.0
139.1116	11694.1
141.05481	5486.5
141.06967	18266.2
141.09096	18303.2
142.09489	4692.9
143.07022	45076.7
143.08553	139974.6
143.10652	4773.3
144.08873	10451.6
145.06464	18837.6
145.10112	254231.4
146.1044	20769.3
147.08031	81242.2
147.11673	162903.5
148.11984	8395.9
149.09612	62301.2
149.13248	208169.6
150.13559	10239.2
151.07532	41741.3
151.11165	40271.3
151.14798	35981.7
153.06992	4283.8
153.09093	39656.2
155.07031	10341.6
155.0853	49731.6
155.10655	18675.9
156.10318	3922.2
157.08542	4718.3
157.10117	126798.3
158.10442	6001.8
159.08031	18737.5
159.11682	208917.5
160.12004	15282.6
161.09605	116634.2
161.13249	121372.3
162.09978	6441.2
162.13597	8620.7
163.0751	28327.0
163.11174	92902.6
163.14809	89555.0
164.1512	5696.5
165.07021	7686.6
165.09102	133421.2
165.12724	12889.8
165.16454	4078.3
165.94286	4839.3
166.07806	5166.2
166.09441	7700.5
167.08531	8015.7
167.10672	10191.3
169.08604	57707.4
169.10106	83589.2
170.08969	5178.6
171.0802	14558.2
171.10983	9376.1
171.11678	150344.6
172.12009	8854.3
173.09619	26922.4
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447.29105	5597.5
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539.37268	211987.7
540.3761	58736.5
557.34729	8958.1
557.38361	238652.1
558.38678	56679.6
END IONS

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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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323.23703	7810.9
335.23666	1992.9
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337.25305	1860.0
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339.23285	1750.0
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369.26227	2115.3
374.92584	2022.6
377.25052	1795.4
379.22391	7476.2
387.27039	1742.4
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454.57614	1975.9
481.31451	2055.2
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513.37213	7299.4
523.26697	2313.8
523.35822	8310.6
541.36737	24014.2
542.37067	7702.1
559.37854	50765.9
560.38068	12118.0
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BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=36.0
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SEQ=*..*
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000004MX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MX
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ADDUCT=[M+H]+
EXACTMASS=560.28474438
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
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END IONS

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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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549.13727	104.0
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550.41443	160.0
551.83051	216.0
553.31921	168.0
555.4162	108.0
556.02539	220.0
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558.11804	148.0
558.26715	192.0
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616.25391	64.0
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630.54871	20.0
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655.34821	156.0
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665.39172	124.0
671.11658	20.0
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684.96356	20.0
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716.42474	172.0
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756.07349	20.0
776.82184	72.0
778.12445	100.0
782.36139	120.0
801.40942	136.0
814.71765	184.0
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833.40125	128.0
849.46106	108.0
855.53821	80.0
855.92786	56.0
869.10504	64.0
874.41113	44.0
883.96027	20.0
884.04303	76.0
908.50934	84.0
908.92285	80.0
911.69391	36.0
950.66193	20.0
966.2204	108.0
970.22882	96.0
986.30798	20.0
987.50085	20.0
1021.98718	136.0
1069.47266	92.0
1082.0437	20.0
1084.28125	124.0
1097.24182	20.0
1103.72449	20.0
1137.51025	20.0
1146.52588	20.0
1154.73938	20.0
1167.20959	20.0
1259.05542	116.0
1270.9624	20.0
1274.04004	60.0
1294.57227	20.0
1311.83899	20.0
1347.73718	68.0
1356.26758	212.0
1382.96643	20.0
1400.01501	20.0
1409.05969	20.0
1418.37317	20.0
1450.92395	48.0
1523.73792	104.0
1548.36621	112.0
1572.35632	76.0
1573.83069	100.0
1600.32202	20.0
1637.38696	40.0
1642.00757	128.0
1650.66272	56.0
1684.13953	28.0
1692.3241	112.0
1703.16919	20.0
1738.854	20.0
1741.20081	20.0
1781.9259	20.0
1815.38867	20.0
1846.10352	20.0
1873.97681	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004MZ
PEPMASS=561.356878
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 134.0879); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004MZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004MZ
SCANS=3928
ADDUCT=[M+H]+
EXACTMASS=560.349578023838
FORMULA=N/A
SPLASH=splash10-067j-0930000000-1a71d628b34d5ac1438e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05418	7736.8
105.03334	4485.8
105.06982	112544.9
106.07308	5113.5
107.00208	1967.0
107.04541	3398.3
107.04906	72834.6
107.08543	100362.9
108.05233	3307.7
108.08882	3672.7
109.06137	3206.2
109.06475	38601.2
109.1011	64733.3
110.06789	2599.5
111.04398	5859.1
111.08038	20099.6
111.11664	5114.1
115.05402	12797.3
116.0617	3564.4
117.06979	127549.3
118.07307	7465.9
119.04913	17711.4
119.08547	100303.7
120.08868	4294.1
121.02818	3237.1
121.06472	35687.6
121.10107	73426.3
122.06793	2669.9
122.10403	3683.6
123.04371	4605.0
123.07616	3378.3
123.0803	38029.8
123.11671	56233.4
124.11987	2621.8
125.05978	15568.0
125.09591	8590.1
127.07516	6671.7
128.0619	18147.3
129.06975	95362.4
130.07321	4184.9
131.04906	54981.4
131.08545	116288.7
132.05247	2843.0
132.08875	7619.3
133.06468	49907.7
133.10106	93056.5
134.1044	5616.6
135.04376	5561.0
135.0565	1893.1
135.08026	31610.5
135.11664	46393.5
136.12019	2788.6
137.05957	14729.5
137.0959	21438.6
137.13239	47627.6
139.07516	9410.6
139.1115	5492.8
141.06972	24321.6
142.07755	4577.7
143.04848	1855.3
143.08542	83291.8
144.05658	2645.3
144.08839	3383.6
144.09337	3741.9
145.0596	1998.2
145.06464	47775.9
145.10106	120833.2
146.06813	3655.2
146.10446	8944.9
147.04362	3541.1
147.08032	46471.0
147.11667	52855.1
148.08337	2522.1
148.08855	2577.9
148.12	2711.0
149.05962	11079.1
149.09598	33152.1
149.13237	40868.0
150.13576	2792.8
151.07539	11571.0
151.11165	9369.6
152.48347	2216.0
153.06979	15045.5
153.09091	9089.6
154.07788	4138.9
155.0854	61240.8
156.0885	5017.0
156.09415	2368.2
157.06473	61011.3
157.1011	68090.9
158.06796	3234.0
158.10434	6099.5
159.04396	6159.6
159.08037	43619.3
159.1167	57300.6
160.08337	2712.8
160.11993	3108.8
161.05951	10450.3
161.09598	38814.5
161.13232	28645.9
162.09909	3445.6
163.0751	15708.4
163.11176	26090.2
163.1479	7722.6
164.1154	2398.2
165.0699	16106.2
165.09079	8852.8
165.12762	10191.7
167.08527	23376.5
167.10649	4227.0
168.77669	1951.5
169.06467	8071.6
169.10109	48172.9
171.08034	32726.2
171.11668	57750.2
172.08331	1928.3
172.12004	3005.4
173.05945	11184.0
173.09598	45967.0
173.13239	40351.9
174.09911	2597.0
174.13554	3058.8
175.07529	53841.8
175.11159	24561.8
175.14796	35347.4
176.07846	2778.2
176.15086	3430.2
177.05423	10391.3
177.09082	16862.5
177.12709	8043.5
179.08533	13621.0
179.10635	9212.8
180.09297	2672.0
181.06442	3704.9
181.08603	2032.9
181.10091	38240.2
181.12192	3025.5
181.55328	1995.8
182.10876	5558.3
183.08029	59063.1
183.11671	45489.1
184.08348	3572.9
185.09587	38349.0
185.13234	42925.7
186.09927	2948.8
186.13551	4281.8
187.07518	7867.0
187.11166	28982.5
187.14792	17766.2
189.09099	15851.2
189.12706	20585.9
189.16333	9582.1
191.08549	4248.1
191.10652	7182.5
191.14285	13949.0
193.10089	19383.8
195.07997	5821.6
195.11659	34601.7
196.1198	5488.0
197.09587	12445.0
197.13228	36717.1
198.13515	2935.5
199.07516	12882.4
199.11162	17939.7
199.14789	20003.4
200.15149	3563.3
201.0909	49026.8
201.12714	20537.1
201.16353	35251.6
202.16649	3570.0
203.08521	2744.4
203.10637	22110.0
203.14288	7508.9
203.17967	4683.4
205.10146	13331.3
205.12212	45831.7
206.10873	3611.6
206.12555	5015.6
207.11688	21566.5
207.13757	5336.6
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209.13228	29706.8
211.11165	20002.5
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212.15425	2077.2
213.09053	6716.6
213.12732	23139.4
213.16359	12339.8
214.13086	2262.5
215.06982	2319.2
215.1067	8566.7
215.14314	16228.0
215.17928	6227.9
217.08638	2785.7
217.10052	4215.5
217.12199	7894.0
217.15858	11500.7
217.19542	2921.6
219.10149	7226.1
219.11644	12810.6
219.1376	2501.1
219.17438	4500.3
220.08812	2536.2
221.09601	5994.8
221.13245	23350.5
222.1358	3113.7
223.11153	18374.3
223.14787	21598.4
225.09126	4451.6
225.12724	19548.0
225.16371	17651.6
227.10619	7952.7
227.14296	15498.6
227.1794	31653.1
228.18279	3899.5
229.10016	2511.8
229.12204	10981.7
229.15852	8297.6
229.19498	15994.6
231.1169	4177.6
231.13791	7635.2
231.17386	3013.9
233.13243	15383.6
233.15369	2956.3
235.11176	6906.8
235.14864	13179.6
235.20538	2362.3
236.15508	2198.5
237.1272	16188.8
237.16389	10757.6
239.10628	10796.2
239.14273	19974.1
239.17946	6601.3
240.18503	2125.6
241.12245	19334.4
241.15897	9983.4
241.19479	6692.1
243.11676	3760.4
243.13811	9990.2
243.1741	11579.9
243.21049	5284.9
245.1324	5560.2
245.15352	4157.6
245.18982	14182.8
247.11168	3008.2
247.13345	3673.2
247.14783	12321.3
249.12732	10003.4
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251.10605	3898.5
251.14296	10537.3
251.17915	14157.8
253.12241	4945.6
253.15828	6141.3
253.19476	22574.7
255.1377	9350.2
255.174	4449.1
255.21049	4000.8
257.13208	3303.1
257.15314	11575.4
257.19043	4851.4
259.11008	2294.1
259.13254	7094.6
259.14795	7661.7
259.16919	2074.0
259.20505	1872.3
261.12729	4019.9
261.16385	5084.0
263.14255	10200.4
263.17911	8212.5
265.12253	4494.7
265.15823	6632.2
265.19522	5307.1
266.16238	2953.2
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267.21066	4077.0
269.15359	11233.3
269.18985	17354.6
269.22607	2260.1
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271.20544	9875.5
272.20728	2250.2
273.12671	3453.5
273.1489	3203.8
273.16373	5668.8
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275.17957	7612.2
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279.1384	4921.2
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281.15314	9370.1
281.19	3121.8
283.13339	3244.5
283.14774	4542.8
283.1691	8856.1
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285.16241	4522.3
285.1842	4505.7
285.22076	4358.9
287.14246	3403.5
287.17935	5571.4
287.20062	5439.5
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291.13818	5203.7
291.17413	5445.3
293.15292	9343.8
293.18985	4019.8
293.22632	2249.1
295.16922	5790.4
295.20551	7023.3
297.14789	2954.7
297.16293	2655.3
297.18466	2130.8
297.22168	9558.8
299.1441	2115.4
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299.17896	4133.3
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301.15845	3386.5
301.19492	4715.6
303.17432	3640.2
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306.2334	3563.4
307.16934	3517.3
309.14786	5274.5
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311.16379	6085.8
311.17975	2122.4
311.20047	3741.3
313.17868	3900.6
313.21597	7140.1
315.17429	2892.1
315.20993	2140.4
315.23083	2508.2
317.15286	4078.3
317.19101	2809.6
319.16904	3880.1
319.20563	2855.0
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321.22089	2545.7
323.23828	2785.6
325.19635	3302.8
325.21625	2792.8
325.25195	3455.2
327.15891	7614.9
328.17941	2421.4
329.19031	2430.5
333.18436	3321.1
333.22067	3095.5
334.19025	2205.5
335.16342	3604.9
335.20114	5029.3
335.23642	2467.3
337.17963	5339.0
337.21567	2531.7
341.22955	2262.7
341.24692	10770.7
342.25211	3388.2
345.22122	2028.4
347.19919	2805.1
349.17999	2550.2
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351.05704	2498.9
353.20889	3089.5
357.18564	2350.3
357.25659	2064.9
359.20108	4575.6
361.21585	5836.7
363.19489	2444.5
371.2005	4639.3
371.25757	4633.8
375.1958	2250.2
375.23047	3020.7
379.22754	2943.2
381.20535	3331.3
389.21048	3638.7
389.25	2246.8
399.23157	3276.2
400.2699	2016.3
401.24792	2069.2
403.26285	3879.5
405.24127	2138.9
407.22137	8921.6
425.23148	4724.5
429.24454	2897.6
431.25418	2224.0
434.57434	1873.4
441.27844	2303.0
443.29282	2345.3
448.35202	3388.2
479.33267	3616.4
489.29648	4009.3
497.3421	4803.3
499.35437	2164.5
505.29681	1884.9
507.32349	8730.9
515.35132	7678.5
525.33551	22347.8
526.33887	4788.6
543.34662	53517.6
544.35016	17246.9
561.35693	79236.0
562.36023	24118.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004N0
PEPMASS=561.857428
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 134.5884) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004N0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004N0
SCANS=3929
ADDUCT=[M+H]+
EXACTMASS=560.850127675718
FORMULA=N/A
SPLASH=splash10-0ldj-0941000000-f9446597ab71921ec79d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05966	2343.8
102.09135	100853.5
103.05421	5857.3
103.09454	4612.2
104.05756	1977.9
105.0336	2345.0
105.06991	111370.1
106.07322	9565.3
107.04913	32384.2
107.08552	81779.5
108.08888	4403.5
109.06483	72877.5
109.1011	10979.8
110.06801	5248.5
110.09649	13587.5
111.04395	6644.4
111.08043	14558.4
114.09137	49084.7
115.05438	9446.5
115.07533	5039.0
115.09486	3270.3
117.06567	4098.8
117.06984	66163.9
118.07309	4580.3
119.04914	17637.0
119.08555	61505.2
120.08875	3850.1
121.0648	31730.0
121.10119	37364.0
122.06799	3789.4
122.09647	3522.5
122.1044	2607.4
123.04425	3186.3
123.08041	24980.2
123.11697	3830.6
124.11214	5216.9
125.05959	8518.2
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129.11032	2742.6
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165.09097	22474.4
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166.07806	2251.5
166.12268	43428.7
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167.08568	16525.6
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170.10428	3330.0
171.08029	9305.4
171.11676	35270.1
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172.12001	5688.4
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177.09087	16767.2
177.12721	11643.7
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183.08049	4713.0
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184.11992	3189.7
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187.07539	3911.9
187.11177	14079.7
187.14818	9964.2
187.79449	1990.6
188.11432	2443.0
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196.16934	5477.3
197.09599	8501.9
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198.14873	54175.5
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200.16441	14137.9
201.09081	9246.0
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201.16402	5563.8
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211.11189	10398.7
211.14801	18332.2
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215.10677	5320.6
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216.15953	222388.7
216.17444	23731.5
217.10236	2161.2
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219.1172	9520.8
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230.19044	18879.5
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242.01021	2011.8
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283.14771	2170.9
283.15466	2194.9
283.16916	19428.1
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284.22226	39210.9
285.16318	3999.1
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286.20154	3651.6
287.1792	5463.1
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297.18497	8192.1
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310.23862	4351.7
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311.2005	4079.7
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317.18942	2379.9
318.19415	2307.3
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320.21408	9112.6
321.18588	2481.4
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323.20044	4893.2
325.21774	2767.8
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328.22726	4158.9
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331.20639	2997.8
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333.22342	4371.4
335.19977	4221.3
337.21487	3593.4
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347.20071	5366.9
349.21625	4468.8
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353.28226	2278.1
357.22043	4907.9
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361.21606	6526.1
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364.24826	22909.1
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371.2395	2503.5
374.22272	2566.2
375.2301	2332.6
382.25876	44245.4
383.26273	6750.1
386.25342	12378.8
387.23349	2873.3
387.25848	2598.6
389.24686	2997.0
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404.26392	3265.5
404.77051	2279.4
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414.3017	5468.5
418.27698	3479.1
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429.27582	2727.3
432.31079	6854.4
436.30679	12364.0
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440.26672	4460.1
448.30093	3245.5
450.29553	3188.3
450.32159	18932.0
451.32578	3582.1
453.27805	2751.8
454.31613	7290.9
457.27255	12639.3
457.3063	10074.0
457.80914	4107.6
458.27676	5122.8
459.3045	3914.5
459.80823	3030.2
466.31018	8863.8
466.81253	6369.6
468.33392	13292.9
469.27341	3039.4
469.30682	2882.0
469.33807	2754.9
471.28546	2665.6
472.32413	3204.9
475.28757	3443.5
475.31689	13293.8
475.82025	4629.9
484.32364	3105.9
484.82175	2070.9
486.34293	4173.1
487.28543	4653.6
488.28784	3564.6
488.33865	2549.9
489.81482	2312.4
495.28723	2437.9
497.81274	2061.8
502.35208	6087.6
505.29297	2437.2
506.29764	3478.4
508.34039	2633.0
510.34592	2224.9
514.33929	4219.1
516.3266	2644.8
516.83063	3350.7
520.36475	3232.9
522.35797	4405.6
524.35443	1991.6
526.34753	7568.3
529.33545	2851.0
533.83539	4005.8
534.33588	3053.2
534.84045	3644.2
540.36749	5684.3
543.34064	4560.1
543.8443	3493.0
544.36023	8694.5
558.37885	12074.9
559.38104	2467.8
561.36139	2546.0
562.37341	12448.7
576.38751	7468.5
577.39111	3344.8
580.38538	9414.1
581.38702	5000.8
582.36053	2874.2
594.40186	10625.5
594.44202	2344.2
595.40137	3979.4
598.39728	9404.5
599.39679	4047.7
612.40997	14266.5
613.41602	3816.6
630.41919	4499.4
681.41162	2520.2
716.46265	2880.8
735.46606	2578.3
750.49585	3004.7
752.47253	3675.0
753.47705	3169.4
763.80182	2110.0
768.50824	3565.6
770.48193	2548.2
788.49384	3892.8
790.51166	2475.7
805.52631	2349.9
806.50305	7473.3
808.52081	4477.3
809.53229	2994.1
826.54321	3503.6
844.55646	2386.8
862.56689	7388.2
961.49823	2596.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004N1
PEPMASS=563.262837
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 135.9938) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004N1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004N1
SCANS=3930
ADDUCT=[M+H]+
EXACTMASS=562.25553713
FORMULA=N/A
SPLASH=splash10-0w2i-0773490000-2d4bf23f143e9a2d2a4a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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563.11023	224.0
563.26654	3420.0
563.33771	288.0
563.86523	92.0
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1128.44202	100.0
1248.39233	172.0
1340.6283	104.0
1671.93237	308.0
1831.33301	244.0
1999.43884	248.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 136.0305; sirius atomic difference: 11C, 4H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004N2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004N2
SCANS=3931
ADDUCT=[M+H]+
EXACTMASS=562.292228131421
FORMULA=N/A
SPLASH=splash10-02t9-0920010000-0029b5743df9560757d9
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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232.47348	1702.7
233.13232	2672.0
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235.14784	3299.9
238.70448	1483.1
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241.12189	3041.5
247.14784	1761.1
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255.1154	2733.3
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266.70212	1774.6
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275.1058	1810.8
275.17947	2717.3
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285.164	1711.3
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293.18982	1848.2
301.12225	1950.1
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313.14328	1819.8
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345.18588	2293.0
361.21564	1649.0
397.25162	1666.3
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417.24158	4660.2
475.21356	1917.7
475.28479	3090.5
481.27271	2136.3
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499.28323	2145.5
501.29965	2950.8
509.26819	1875.1
519.30969	3394.4
527.27917	4705.2
545.28662	6851.3
546.2923	2184.2
562.32178	1747.1
563.29913	16028.8
564.30389	5295.7
END IONS

BEGIN IONS
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PEPMASS=563.299704
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 136.0307); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004N3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004N3
SCANS=3932
ADDUCT=[M+H]+
EXACTMASS=562.292403742096
FORMULA=N/A
SPLASH=splash10-090r-0952110000-98db0ae8b8a0ac3c7fc4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.03345	4282.8
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107.0855	55116.9
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113.02325	51538.3
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145.1011	54730.2
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147.0439	12273.5
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393.1861	6532.2
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427.17459	3186.8
429.20547	5140.5
429.27744	3946.9
431.29532	4716.8
433.24103	3412.1
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437.28357	7839.5
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439.19067	12897.9
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457.20129	10404.0
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463.2627	17102.8
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467.25931	5318.6
475.21201	10005.6
475.28415	37473.4
476.28641	7742.5
477.26437	3883.0
481.27344	23229.4
482.27719	6582.7
483.25446	5308.3
483.2879	19545.8
484.29407	4383.8
485.26883	5814.1
491.25974	16775.2
492.26074	5204.8
493.22174	10572.0
499.28357	23172.1
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501.29971	32140.3
502.30295	8955.9
503.27948	7065.8
509.26889	47084.5
510.27325	15647.7
517.29364	19867.4
519.30951	23717.0
520.31335	7013.9
527.27899	66358.8
528.28192	18592.3
545.28955	102122.7
546.29199	20004.4
563.30011	209152.3
564.30359	43556.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004N4
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 136.0312) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004N4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004N4
SCANS=3933
ADDUCT=[M+H]+
EXACTMASS=562.292865818117
FORMULA=N/A
SPLASH=splash10-004j-2795000000-0d799241d21d0ee64ec4
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.086	6311.3
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109.0653	3142.1
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118.80016	2713.5
119.0858	4791.8
123.0808	9274.8
125.09613	2340.9
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137.09612	5617.6
143.08607	4539.4
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147.1167	3444.8
155.0851	4486.6
157.10147	7099.0
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161.09579	2903.5
163.11137	2380.4
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171.11742	4151.1
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195.11714	5156.3
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199.11191	3563.5
199.1489	3997.6
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207.11685	4669.9
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213.12709	5810.7
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233.13254	6270.6
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237.12691	4972.3
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241.15805	3288.6
243.13864	5954.4
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247.1479	11390.4
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261.16364	7717.8
262.71689	2174.3
265.15836	8617.8
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273.16473	2148.5
275.14365	4937.1
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277.16052	3302.2
277.19525	4232.9
279.17456	7432.9
279.20758	2786.5
287.17905	4430.9
289.16074	3220.5
289.19482	5625.7
291.17709	3081.8
293.15305	3879.0
293.19003	3092.1
293.22632	2066.7
301.19455	2474.3
303.17743	4094.6
303.20932	17233.5
305.1897	6265.4
307.17072	4149.8
307.20529	5623.9
311.19998	2533.6
313.19418	11426.1
319.2059	4505.5
321.22031	15940.9
323.19983	9632.0
325.17975	2676.5
331.20557	35464.9
339.23181	6499.5
349.21609	35846.7
367.22821	10218.9
392.14896	2621.5
392.20099	2080.6
443.25089	2237.4
504.26523	2120.7
563.36017	2562.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004N5
PEPMASS=563.35751
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 136.0885; sirius atomic difference: 11C, 8H, 2N, -2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004N5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004N5
SCANS=3934
ADDUCT=[M+H]+
EXACTMASS=562.350210489828
FORMULA=N/A
SPLASH=splash10-0a59-0930000000-b72311eb2fc3c7d732b4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.06989	71562.4
106.07317	6748.0
106.26103	1552.5
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111.04401	1909.2
111.08049	4278.4
111.891	1701.8
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115.05393	3096.5
117.06598	2555.6
117.06982	31772.5
118.07313	2444.9
119.04904	6286.5
119.08551	94954.3
120.0887	4205.5
121.06482	14971.9
121.10114	38572.9
123.08037	10007.5
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125.05959	6967.7
127.03892	2978.7
127.07536	9368.0
129.05461	2013.3
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129.06984	21708.2
130.07343	2721.2
131.08551	50911.8
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133.06462	5925.3
133.10112	54099.4
134.10446	4915.3
135.08037	17296.3
135.11673	21563.3
137.05965	16586.6
137.0961	8172.2
137.13219	1852.7
139.07523	4788.5
141.06975	12272.6
143.07033	5212.6
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145.1011	38006.3
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148.11987	2913.4
149.05942	3129.2
149.09576	6831.1
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165.09096	15321.9
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170.10399	2254.7
171.08038	4538.2
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181.08562	4629.7
181.101	21242.1
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183.10156	71568.9
183.11673	26010.9
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187.1481	13793.6
188.11488	1949.2
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333.22083	1940.7
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510.33044	6408.2
527.33618	6317.0
544.3338	3175.9
562.3421	12232.1
563.34662	5183.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004N6
PEPMASS=563.358699
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 136.0897; sirius atomic difference: 9C, 12H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004N6
SCANS=3935
ADDUCT=[M+H]+
EXACTMASS=562.351399325031
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=Q Exactive
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287.20111	3085.3
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297.22232	3078.9
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317.17474	2089.6
317.19193	2090.7
319.17017	4295.8
319.20535	1950.8
321.18542	3552.1
323.16531	1695.8
323.20145	4042.8
323.23819	9176.5
325.18097	2590.6
325.21661	5501.9
327.23264	5919.3
329.1936	1846.4
333.18524	2883.7
333.22214	2357.3
335.20078	4090.3
337.18094	2787.6
339.19666	2263.9
341.17502	2051.7
346.03546	1790.7
348.64484	1640.1
349.21713	2163.0
351.23187	3563.1
361.19949	2404.1
365.24774	3088.5
367.26385	13324.9
368.26794	2245.1
373.20074	2064.7
381.27966	3088.1
391.26328	3653.4
393.27844	2117.6
407.2244	2171.4
407.29617	3373.6
419.25711	2395.2
425.23413	2253.0
435.25235	2488.7
445.31046	2879.8
447.34937	2408.0
453.30035	2282.9
473.30588	4978.9
491.28204	3166.0
491.31586	14758.8
509.29132	3891.8
509.32648	26912.5
510.32935	2792.0
527.30121	3976.9
527.33759	27825.7
528.34143	4233.0
545.31018	2676.3
545.34766	9798.7
562.30768	5629.9
563.2821	2837.9
563.31885	21905.7
563.36005	3243.1
564.31958	2339.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004N7
PEPMASS=564.266087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 136.9971) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004N7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004N7
SCANS=3936
ADDUCT=[M+H]+
EXACTMASS=563.25878676
FORMULA=N/A
SPLASH=splash10-03xr-0353491100-d2e824e72d2d13d235ae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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457.30276	1814.5
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549.37024	2028.6
END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004N9
SCANS=3938
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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495.83115	2684.1
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564.49023	2626.9
564.64575	16657.3
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BEGIN IONS
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MSLEVEL=2
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SPECTRUMID=GNPS2LIB000000004NA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NA
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MS2_EXPLAINED_INTENSITY=N/A
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55.05463	638.0
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223.53409	15.1
224.12167	107.5
224.15193	975.3
224.1964	188.5
225.12512	408.9
225.16335	1070.3
226.17221	353.5
226.21115	82.0
227.14381	57.3
227.17706	70.8
228.14032	26.3
229.1545	226.9
231.11418	477.3
231.17366	171.7
232.12517	91.0
233.13191	933.2
234.13928	262.6
235.14778	1807.0
235.20155	128.0
236.11832	155.0
236.15036	486.1
236.2355	44.7
237.16251	921.5
238.13033	134.0
238.17198	331.8
239.17813	1104.8
240.17929	297.2
240.24246	27.0
241.15898	40.2
241.18126	141.0
242.19952	57.8
243.04233	113.3
243.11664	159.6
243.17357	305.0
244.12375	344.0
244.17818	112.1
245.13135	762.6
246.13876	689.3
246.1884	101.3
246.23138	82.7
247.1469	2194.5
247.51959	19.3
248.1553	1475.8
248.24167	5.0
249.16302	3061.3
249.65085	10.1
250.14394	79.8
250.16745	747.0
250.2332	42.1
251.09148	11.1
251.14651	160.1
251.17604	412.0
251.46603	45.1
252.14946	192.3
252.18359	248.8
253.15309	88.7
253.19406	130.0
253.55482	33.6
254.0405	22.0
254.20065	182.6
254.25087	92.1
255.17456	480.1
256.17593	510.4
257.13013	643.5
257.18985	443.9
257.90445	45.1
258.14078	574.3
258.19473	43.1
259.14847	940.9
259.23004	127.8
260.15457	665.5
260.23288	153.0
260.85382	22.0
261.12891	59.0
261.16345	2638.7
261.21872	258.0
262.16641	679.1
262.25232	1189.4
262.54358	13.5
263.14062	429.0
263.1795	2046.7
263.25586	252.0
263.43634	55.3
264.02884	34.5
264.18524	740.3
264.2717	153.0
264.44128	34.2
264.64557	37.3
264.83142	6.2
265.16272	377.8
265.19385	1292.1
265.25256	7.1
266.1619	32.7
266.19696	346.7
267.17392	2110.1
267.39377	30.0
267.59225	36.4
268.17801	627.9
268.25677	51.0
268.6337	41.1
269.1348	111.2
269.18732	1133.5
269.79114	41.6
270.13742	208.7
270.19131	409.3
270.49515	7.1
271.14642	776.1
271.20044	716.5
271.27151	22.7
272.15338	973.2
272.25864	184.1
272.78052	104.4
273.07736	15.0
273.16345	1645.4
273.21878	167.2
273.77264	20.3
274.17084	642.1
275.13736	128.3
275.17865	951.0
276.18536	357.3
276.23325	64.0
276.26907	228.8
277.19342	2363.8
277.26913	209.7
278.19495	457.0
278.2486	168.8
279.17014	224.1
279.20395	144.2
279.41895	13.1
280.18042	44.1
280.21646	179.0
281.13727	96.1
281.18729	976.6
281.26343	112.0
282.1929	552.5
282.27899	373.5
282.31198	119.9
283.15103	421.6
283.20413	1933.4
283.32431	36.0
283.48822	52.4
283.7413	75.6
284.15106	94.2
284.20956	432.7
284.36313	28.9
285.16504	1051.1
285.21378	125.4
286.16983	550.9
286.38535	18.0
287.1402	213.7
287.17761	732.4
288.18289	574.2
288.23114	58.2
289.16006	63.4
289.19397	930.4
289.73111	90.3
290.16577	88.6
290.19791	724.1
290.24915	639.8
290.28268	117.0
290.43576	54.7
291.17731	445.7
291.20578	66.6
291.24796	281.9
291.28281	33.1
292.17838	299.5
292.23199	75.7
292.89709	32.3
293.18689	817.8
293.2243	158.1
293.2601	69.2
294.19836	243.0
294.27472	181.9
295.14438	296.6
295.20432	292.1
295.28128	244.3
296.20755	364.4
296.29599	107.5
296.56943	69.2
297.15958	348.9
297.22174	130.6
298.09998	52.6
298.17099	289.8
299.13892	60.1
299.17889	883.9
299.30609	237.1
299.82153	9.4
300.10126	27.0
300.14709	64.8
300.18311	657.3
300.21185	285.2
300.28873	717.0
301.15192	44.0
301.19336	1219.2
301.29349	247.2
301.68658	14.0
302.20026	70.5
303.1683	179.2
303.2077	475.5
303.25937	113.9
304.08157	58.1
304.21545	269.6
304.25732	28.3
305.18979	586.2
305.32761	29.0
306.13232	54.3
306.19275	131.6
306.23044	65.0
306.46118	20.6
307.14496	260.9
307.20148	360.6
308.15527	107.3
308.21149	510.8
308.29266	199.0
309.1579	268.0
309.21753	279.6
309.25543	258.7
309.58752	47.8
309.82965	26.7
310.17007	488.0
310.22031	34.2
310.24844	18.5
311.17883	407.5
311.23712	5.0
311.2941	2022.0
312.18323	142.7
312.29437	1165.7
312.34772	10.1
313.01138	36.1
313.19305	682.8
313.27063	53.8
313.4057	23.3
313.44791	17.5
313.99582	8.2
314.16284	153.4
314.20319	445.7
314.53793	46.0
315.17322	117.2
315.20673	1114.9
316.21512	313.7
316.71445	14.9
317.19073	344.5
317.22653	348.6
317.42053	22.6
318.19907	145.6
318.24155	116.9
319.15372	177.5
319.20425	558.6
319.33667	9.8
320.2084	1012.9
321.07401	159.1
321.16058	339.0
321.22018	314.1
322.16617	253.6
322.26385	34.3
322.55582	66.5
323.18115	428.1
323.31891	25.3
324.1861	350.1
325.15918	97.0
325.19925	466.0
326.20203	629.5
327.17319	120.0
327.20966	1332.0
327.97818	28.1
328.20959	614.5
328.2684	8.2
329.01102	69.1
329.18765	99.4
329.22675	1604.9
330.18948	102.8
330.22913	529.0
331.20441	547.1
331.24207	196.4
331.44284	32.7
332.20718	246.2
332.24277	342.8
333.16116	173.6
333.2179	617.4
334.22733	1661.5
334.32706	9.1
334.52432	90.4
335.17889	395.1
335.23407	805.9
335.47174	81.0
336.18597	585.7
336.23901	380.1
337.19482	335.4
338.20172	106.6
338.29749	199.3
339.20865	680.7
340.17511	38.7
340.21573	332.1
341.18689	193.7
341.22534	559.5
341.58401	20.1
341.70627	40.1
341.97321	24.1
342.19766	186.9
342.22861	316.3
343.20404	103.1
343.23898	216.1
344.2084	246.2
345.21756	604.7
346.2269	507.8
346.9549	49.3
347.23212	417.3
348.18167	200.4
348.20865	156.4
348.23792	67.3
348.32199	36.1
349.22385	141.1
349.24625	111.1
349.32941	61.6
350.20383	338.7
350.23929	115.9
351.17099	122.4
351.2092	376.8
351.2597	27.0
351.41589	5.2
352.21451	203.4
352.25677	62.0
353.18356	48.8
353.22897	454.7
353.69308	16.2
354.22934	523.0
355.23904	809.6
355.29605	47.0
356.20502	114.8
356.24493	277.4
357.22015	529.2
357.25125	359.9
357.40829	22.4
357.57916	57.6
358.2247	328.3
359.23544	550.1
359.2717	100.8
359.7486	11.6
360.17941	105.0
360.24234	298.8
361.18817	93.2
361.25009	391.9
362.2598	42.9
362.30426	134.6
363.20795	326.3
363.23364	162.0
364.21429	81.3
365.22714	561.5
365.34851	5.0
365.66748	94.1
366.2312	483.9
367.09747	17.2
367.23776	442.8
367.31723	23.1
368.24527	180.6
369.2504	439.5
370.25842	187.9
371.23529	627.9
371.83319	45.6
373.19116	117.0
373.24973	1231.4
374.20706	117.0
374.25119	370.4
375.20758	297.1
375.26398	405.8
376.20853	100.2
376.26367	81.4
377.18823	179.9
377.22656	520.3
378.22787	152.5
379.07822	24.6
379.20383	146.3
379.23975	428.1
379.28732	66.6
380.25775	69.4
381.21954	93.4
381.25336	217.3
381.27325	209.1
381.93875	26.0
382.22424	32.3
382.27466	377.0
383.23596	580.9
384.23746	352.7
384.27948	237.9
385.21231	29.0
385.25488	383.5
386.20642	127.1
386.25665	377.0
386.3385	34.5
387.2139	52.2
387.26843	322.5
388.29413	36.1
389.23303	110.7
390.23706	36.3
390.29202	129.2
391.19904	70.0
391.24384	84.4
391.29483	97.7
392.25183	392.1
393.22665	351.5
393.25864	388.2
393.909	28.7
394.22275	260.2
394.25644	102.0
395.23941	168.7
395.26831	517.6
396.23788	58.0
396.27148	49.5
397.24527	302.8
397.27158	218.6
398.25925	190.0
399.20627	114.8
399.27188	320.4
400.22366	46.1
400.27151	261.3
401.24661	50.1
401.28171	239.2
401.69791	73.8
402.22949	337.3
402.2496	288.0
403.23795	146.8
403.2673	219.5
403.29684	109.4
405.25513	292.4
405.8259	37.1
406.24808	222.0
407.24323	255.3
407.27646	440.1
408.28183	357.1
409.25159	246.5
409.29996	70.6
410.25406	267.4
410.28247	77.5
411.26486	778.8
411.40329	25.2
412.27771	64.3
413.23373	154.5
413.28384	1669.4
413.35089	10.0
414.10651	8.3
414.22742	37.7
414.2858	764.0
415.28928	154.3
417.27686	131.6
418.26498	180.1
418.3251	82.1
419.23499	62.1
419.26617	83.3
421.25784	114.7
421.28549	43.4
422.29358	18.0
423.26578	559.2
424.27322	226.8
424.36813	16.0
425.28436	493.1
426.2919	73.9
426.47424	23.0
427.29272	63.7
428.30841	104.1
429.25388	256.1
430.28152	230.1
431.27829	556.3
432.28329	121.0
433.24957	154.8
433.28311	216.5
434.2908	126.3
435.26004	360.1
435.30936	66.3
436.87796	17.0
437.27777	87.9
438.28473	502.4
439.21985	33.0
439.25629	47.4
439.2991	1055.4
439.80267	18.1
440.30426	789.1
440.86838	36.2
441.30908	339.3
442.21866	139.9
442.25473	106.0
442.28012	105.5
442.31891	236.2
443.26883	150.0
443.29425	70.6
444.29758	247.4
445.30585	590.8
446.3093	254.1
446.39328	75.7
447.26239	121.8
447.30759	261.5
448.26413	105.1
448.31274	167.2
449.28168	990.1
449.37909	30.2
450.28793	117.8
450.41507	65.1
451.29922	302.0
451.34521	30.2
452.30389	258.8
453.314	17.5
454.31482	113.1
455.30042	79.4
455.33325	220.1
457.30792	1241.5
458.31512	714.2
459.32297	902.6
460.27301	54.0
460.32635	642.5
461.28131	114.2
461.32828	361.4
461.53381	47.2
462.29477	287.7
463.30042	691.8
464.30484	533.3
465.31058	664.4
466.32474	85.2
466.34653	63.0
467.28073	77.0
467.3287	135.4
469.27936	142.6
469.31335	134.6
470.30576	127.0
471.31577	200.8
472.33026	302.0
473.29117	47.5
473.33508	139.4
474.35825	118.1
475.30106	770.7
476.30176	524.2
476.39581	5.0
477.3078	133.2
478.27472	107.3
478.32864	74.8
479.32932	729.5
480.33002	403.8
481.30814	39.6
481.34149	155.1
483.30432	240.9
483.32339	155.0
485.34854	192.8
486.33755	11.1
487.28943	23.3
487.34125	360.4
488.33627	135.2
489.31018	94.2
489.34155	185.2
490.32047	467.9
491.29303	48.0
491.32544	339.7
493.30542	314.0
494.31873	198.5
495.0744	47.0
495.32214	126.3
497.33472	14.0
498.44635	14.3
499.32834	235.1
501.31271	247.3
503.33334	84.6
503.39532	30.5
504.32782	98.1
505.34515	577.7
506.34521	485.9
508.25107	37.3
508.33801	263.9
509.34042	372.2
513.11786	48.7
513.35114	368.2
514.35358	256.6
515.35815	30.1
516.34045	211.7
517.04877	22.3
517.34344	341.0
517.4104	12.1
518.3371	154.7
520.36957	131.7
520.40302	20.7
520.97406	47.1
521.34131	240.6
521.36517	219.3
528.47284	168.4
528.60822	22.0
529.37579	96.4
529.48438	408.1
529.51825	151.4
530.49487	60.6
531.36224	1894.3
531.5766	20.0
532.36401	844.9
533.37158	293.7
534.11957	21.8
534.54504	47.0
535.35248	56.4
536.35431	30.1
537.3609	40.5
545.37323	32.0
546.38348	822.7
546.43872	132.3
546.49146	1022.3
546.52032	356.3
547.39526	717.8
547.49408	260.4
547.52606	311.0
548.25177	57.6
548.39191	370.8
548.43726	104.8
548.47186	96.1
549.04901	17.1
549.37122	3110.4
549.46283	92.0
549.83765	28.8
550.3147	43.8
550.37445	907.4
550.43286	93.0
550.52228	19.0
550.67181	19.1
551.37793	932.8
551.46259	59.2
552.39447	220.4
552.45813	12.6
552.82397	11.0
562.86981	47.2
564.3465	1311.8
564.39343	5753.5
564.50867	1051.7
564.5434	902.7
564.61005	40.8
564.66028	30.2
564.737	42.1
564.89349	43.3
565.16418	103.2
565.27454	133.9
565.34998	438.5
565.40045	4582.2
565.44788	304.5
565.51117	911.5
565.55853	485.7
565.71771	29.0
565.86737	30.7
566.0484	10.0
566.16412	26.2
566.40906	2159.1
566.46985	275.7
566.55469	1218.3
566.62177	112.3
566.76788	46.1
567.17334	28.0
567.32458	88.0
567.409	756.5
567.55353	1084.2
567.63562	128.7
567.9101	44.1
568.27399	32.4
568.32422	29.2
568.38757	110.2
568.43195	46.0
568.56702	44.8
576.70538	51.1
582.25983	23.0
658.52979	41.9
1012.93475	147.2
1180.38928	69.2
1343.05066	14.0
1370.01733	39.0
1581.64746	5.2
1755.5896	10.1
1813.17371	27.2
1888.33228	7.3
2378.98584	36.1
2941.28198	177.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NB
PEPMASS=564.674626
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 137.4056; sirius atomic difference: -14C, -25H, 5Br, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NB
SCANS=3940
ADDUCT=[M+H]+
EXACTMASS=563.66732641
FORMULA=N/A
SPLASH=splash10-003i-1986350100-ec28fb9dec87c55915bc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.52345	20.0
77.71437	20.0
77.8599	20.0
80.05302	772.0
82.18279	20.0
84.67226	20.0
86.9132	20.0
87.04293	1052.0
87.58729	56.0
88.04559	196.0
88.46581	20.0
88.55371	76.0
88.95264	244.0
88.99577	120.0
89.05975	4592.0
89.35059	124.0
89.41826	88.0
89.61011	228.0
90.06297	500.0
90.53274	132.0
91.05708	260.0
91.07834	240.0
93.06796	200.0
94.03516	92.0
94.82529	20.0
95.04999	228.0
97.06467	252.0
99.04385	368.0
100.04872	192.0
100.48667	108.0
101.06144	92.0
102.06701	2192.0
102.56887	332.0
103.48809	88.0
103.75117	188.0
105.08382	208.0
106.12983	40.0
107.08637	152.0
109.06838	260.0
109.09953	172.0
110.07141	236.0
111.07661	356.0
111.50688	20.0
113.06155	280.0
117.09145	536.0
118.09248	180.0
120.07961	452.0
120.71439	20.0
123.04414	300.0
123.08319	268.0
123.16873	220.0
124.05064	196.0
124.08073	1176.0
124.16742	196.0
124.58706	340.0
124.79129	44.0
124.82016	188.0
125.00681	164.0
125.09567	260.0
125.15132	36.0
125.78374	108.0
127.0767	308.0
127.11836	248.0
128.14476	20.0
131.0685	940.0
131.4538	20.0
133.08575	8460.0
133.10721	320.0
133.16656	64.0
133.43053	96.0
133.50632	88.0
133.58818	576.0
134.08963	300.0
134.80731	56.0
134.85118	348.0
134.96201	44.0
135.08218	192.0
135.10397	292.0
136.94818	124.0
137.05792	192.0
137.16035	228.0
138.4743	20.0
138.77158	48.0
139.07619	168.0
139.10902	176.0
140.95575	52.0
141.0856	192.0
141.11865	20.0
142.0957	152.0
143.50209	108.0
144.07639	272.0
144.11241	164.0
145.08058	264.0
145.09735	160.0
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END IONS

BEGIN IONS
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567.39404	941.0
END IONS

BEGIN IONS
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SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NE
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COLLISION_ENERGY=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NF
PEPMASS=565.407593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 138.1386; sirius atomic difference: 17C, 14H, -5O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005777268, Massbank:MSJ00107 3-Hydroxy-4-ketotorulene|3-Hydroxy-3',4'-didehydro-beta,psi-caroten-4-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NF
SCANS=3944
ADDUCT=[M+H]+
EXACTMASS=564.400292773438
FORMULA=N/A
SPLASH=splash10-06dj-0931110000-2f6de702735c588d4093
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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547.39368	66.0
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550.41693	296.0
551.42102	38.0
563.45428	64.0
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565.13995	54.0
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567.30621	100.0
567.41852	4120.0
567.52527	42.0
567.57513	36.0
568.42206	1314.0
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570.242	40.0
571.078	46.0
574.16376	36.0
731.46088	90.0
858.62012	48.0
858.80957	44.0
927.34003	92.0
1198.54236	46.0
1224.50549	50.0
1224.63721	48.0
1229.74756	66.0
1235.65674	46.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NG
PEPMASS=565.403402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 138.1344; sirius atomic difference: 17C, 14H, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NG
SCANS=3945
ADDUCT=[M+H]+
EXACTMASS=564.396101692708
FORMULA=N/A
SPLASH=splash10-014i-1985230000-7df50c5d84f5f008ace5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05492	377.3
57.06896	266.7
57.16573	28.1
59.04942	544.3
67.05357	163.1
69.03316	12.1
69.06936	967.5
69.79459	25.1
70.07444	105.3
79.054	155.3
81.06967	1109.8
82.07303	255.5
82.10378	15.8
83.049	120.8
83.08401	399.5
84.0887	163.4
85.06505	119.5
89.2038	23.0
90.06144	69.0
91.05305	137.3
93.06914	756.4
95.08541	1060.5
96.08776	172.9
97.06418	119.3
97.10052	255.3
97.12766	18.1
99.08231	58.6
102.0681	133.6
105.06954	504.3
107.08416	1265.5
107.12337	6.4
108.09522	59.0
109.06264	56.1
109.09975	1412.0
109.13298	8.4
110.10294	118.1
112.11806	255.8
117.06886	41.1
119.08529	2562.8
119.47958	36.8
120.0922	463.3
121.10027	1350.9
123.07908	82.5
123.11482	425.4
131.08716	83.3
132.0891	333.4
132.14723	32.3
133.09996	1665.7
133.27213	30.4
134.10751	292.6
135.11557	1019.4
136.11998	483.5
136.1721	6.0
137.09486	758.2
139.11041	294.2
142.40141	57.0
143.08458	285.8
145.10062	1800.7
146.09007	31.5
146.10565	144.1
146.89236	150.4
147.08031	99.8
147.11597	770.7
148.08727	228.9
148.12198	120.2
149.09628	387.3
149.13069	240.0
151.11038	247.0
151.14882	100.0
152.1198	218.7
157.10014	283.7
158.10217	331.8
159.11572	1153.5
159.24802	24.1
160.1263	137.0
161.09492	41.6
161.13219	566.1
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168.09363	107.0
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173.08647	72.1
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175.11014	278.7
175.14783	3670.7
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183.11641	589.2
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186.13316	82.3
187.14886	1025.7
188.14944	96.0
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189.16208	76.2
191.14429	503.1
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193.15611	118.7
194.10603	31.4
194.40132	33.6
195.11624	738.5
195.62923	51.1
196.12308	453.7
197.13031	919.5
197.48564	37.7
198.13773	483.2
199.14761	579.3
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201.43788	14.3
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203.14304	171.7
205.09888	268.4
205.15514	316.2
207.11353	395.6
208.12288	131.2
209.13153	479.4
210.1375	249.3
211.14923	1030.5
212.1544	57.9
213.16302	501.1
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217.15767	565.5
218.16066	120.2
219.11427	107.6
219.17596	109.0
220.11864	66.8
221.13049	1037.8
221.26945	33.0
222.13765	343.7
223.14684	1027.2
224.15399	44.4
225.1255	216.8
225.16177	340.2
226.16219	79.6
227.14435	151.9
227.17064	76.6
228.72377	43.4
229.1584	70.9
230.16537	27.5
231.11572	203.6
233.13101	279.4
233.1749	6.0
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235.14597	683.1
236.11319	90.0
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237.16356	530.2
238.06082	8.2
238.17041	294.8
238.52216	34.2
239.17751	193.1
240.14523	177.4
241.16086	170.5
241.19829	62.2
243.17603	63.3
245.13426	199.4
245.18265	24.1
246.13963	200.4
247.14737	823.8
248.15195	324.7
249.12279	120.0
249.1619	962.0
250.16194	28.9
251.14685	194.2
251.17867	320.7
252.18379	288.7
253.1566	148.8
253.19753	250.5
253.60884	35.0
254.05176	35.3
255.17172	274.0
256.17743	108.1
257.12781	240.2
257.18658	217.8
258.12848	147.8
259.14722	587.2
259.20654	60.1
260.15518	742.4
260.20963	319.9
260.24802	9.1
261.16464	919.3
262.16934	286.0
262.28525	10.3
263.14142	118.2
263.17804	872.1
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263.39789	142.7
264.18106	58.2
265.15439	300.8
265.19382	340.0
265.32367	14.0
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266.86609	36.1
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267.36362	74.5
267.52448	43.1
267.90625	26.7
268.17969	300.3
269.19284	336.3
270.13971	63.2
270.20331	168.9
271.14612	88.8
271.20486	107.3
272.21259	122.3
273.16315	1255.3
274.16476	251.2
275.17493	678.8
276.18451	595.2
276.25653	18.5
277.15958	117.3
277.19479	985.8
278.19507	390.2
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280.18301	130.7
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282.19565	226.0
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287.18069	364.0
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288.95578	44.6
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290.20135	131.4
291.20978	613.4
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294.19522	79.3
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300.18787	88.5
300.30652	147.4
300.67633	91.6
300.79846	51.5
301.19385	495.0
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303.20682	614.6
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310.17117	81.1
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313.19373	686.3
313.24731	190.8
314.20386	160.2
315.17389	122.4
315.20679	278.5
316.17468	50.0
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316.3714	40.6
317.19409	180.5
318.19769	142.0
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319.24347	60.9
320.21146	134.4
321.21826	554.3
322.1705	26.2
322.23331	115.2
323.17548	18.0
323.23795	53.0
324.18427	259.7
325.19009	382.1
325.97388	31.6
326.19836	148.3
327.2113	702.0
328.21353	131.5
328.34036	16.2
328.36246	55.8
329.18784	53.0
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330.23035	215.4
331.77158	20.0
332.21481	85.2
332.26776	14.3
333.22354	300.8
334.22717	610.3
334.27072	157.9
335.23434	400.3
337.19305	162.4
337.24561	68.1
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340.2247	178.5
341.22681	488.6
342.19467	53.0
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343.23669	110.1
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357.21826	54.5
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565.35651	679.2
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567.28015	95.5
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567.51398	100.5
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567.79456	10.0
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568.41803	80.4
568.48773	110.1
568.57758	702.2
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569.45789	97.7
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575.58807	47.0
684.30823	58.1
899.92773	38.1
924.24432	36.9
1470.59326	32.4
2873.16943	22.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NH
PEPMASS=565.405762
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 138.1368); spectral match to CCMSLIB00005777268, Massbank:MSJ00107 3-Hydroxy-4-ketotorulene|3-Hydroxy-3',4'-didehydro-beta,psi-caroten-4-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NH
SCANS=3946
ADDUCT=[M+H]+
EXACTMASS=564.39846171875
FORMULA=N/A
SPLASH=splash10-06di-0942120000-4cc5f85ff5d5073827c1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1389.59998	46.0
1389.89478	46.0
1473.6814	44.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NI
PEPMASS=565.40405
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 138.1351; sirius atomic difference: 17C, 14H, -5O); spectral match to CCMSLIB00005777268, Massbank:MSJ00107 3-Hydroxy-4-ketotorulene|3-Hydroxy-3',4'-didehydro-beta,psi-caroten-4-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NI
SCANS=3947
ADDUCT=[M+H]+
EXACTMASS=564.396750013878
FORMULA=N/A
SPLASH=splash10-0aos-2930000000-194831f139eed90cb1ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
54.05225	5055.4
55.05488	49689.6
57.07053	29548.2
59.04979	11349.4
67.05114	6269.4
67.05489	88069.6
67.32224	5175.8
69.03403	15161.4
69.06718	5615.6
69.0705	65952.1
74.09688	12529.0
79.05479	67813.1
81.06524	6835.3
81.07044	126852.2
83.04951	14210.6
83.08597	43880.5
85.06528	16795.1
91.05472	73202.6
93.06411	7311.1
93.07033	153809.2
95.04965	26498.0
95.086	143771.9
97.06491	20926.0
97.10155	12276.4
99.08096	6864.7
105.07021	163326.7
107.07796	7856.1
107.08587	143648.9
109.06487	23851.6
109.10152	110074.1
111.08061	5987.1
111.11761	4910.5
117.07001	39892.1
119.076	10374.4
119.08575	237019.2
121.0648	16425.0
121.10133	211630.8
121.11129	10419.4
123.08033	36063.2
123.1169	40815.2
125.05938	13824.4
125.09598	9587.2
128.06227	10357.9
129.06958	27957.5
130.07767	9682.1
131.08556	101962.6
133.06499	6604.9
133.10123	179277.4
133.11031	3902.2
135.08017	25901.9
135.11687	76307.5
137.09654	31029.4
137.13301	7778.7
139.07567	5973.4
139.11217	9464.7
141.07025	8067.6
142.07759	19786.9
143.0856	97961.8
144.09364	12001.9
145.1012	170672.2
145.11107	3911.2
145.11418	7008.6
147.08032	39331.5
147.11694	77593.7
149.09616	28921.8
149.13226	20017.1
151.07538	32627.4
151.1114	7816.8
155.08572	41203.4
156.09277	29962.9
157.10118	179609.4
157.11172	4691.2
158.10899	20609.3
159.08022	10407.7
159.11693	113439.3
161.09601	22818.3
161.13237	40718.1
163.11143	31429.6
163.14813	6022.1
165.06969	4637.2
165.07312	5843.7
165.091	123425.6
167.0856	14264.0
167.10675	50989.9
168.0929	14509.6
169.10114	78911.2
170.10851	13519.9
171.11687	125268.1
172.12419	7728.1
173.09666	10957.7
173.13254	103110.9
175.11145	16241.4
175.14821	41050.5
177.12816	6553.5
179.08533	17418.7
180.0939	11135.2
181.10118	44155.9
181.12218	29984.1
182.10878	17746.8
183.11674	80102.9
184.12439	11729.0
185.13225	102119.7
186.13933	6296.2
187.11157	7733.6
187.14798	44746.1
189.12737	18814.2
189.164	7107.3
191.10643	6075.0
191.14304	10731.8
192.09196	9447.0
193.1013	28936.3
194.10883	25809.2
195.11694	71520.8
195.13594	5516.3
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491.38898	15887.1
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557.90723	5834.4
565.40594	194289.3
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341.2244	2211.5
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441.31134	2333.4
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551.38354	2795.3
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SCANS=3949
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FORMULA=N/A
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504.33118	120.0
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506.25711	144.0
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508.34808	240.0
510.34003	120.0
523.45099	152.0
533.36914	308.0
534.37744	124.0
535.26013	200.0
535.38428	108.0
536.24939	128.0
536.28467	212.0
536.3587	124.0
546.41998	144.0
549.40271	212.0
550.25574	164.0
551.3869	92.0
552.38995	216.0
553.39105	208.0
560.60474	152.0
564.29401	128.0
564.40485	152.0
565.37811	164.0
565.60974	188.0
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567.40491	376.0
568.40729	244.0
569.30341	128.0
604.5672	156.0
625.19086	92.0
636.29913	104.0
676.27661	116.0
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901.83173	132.0
937.67719	144.0
1192.17139	324.0
1194.91846	104.0
1307.98413	124.0
1309.34326	284.0
1346.90552	228.0
1455.12585	332.0
1518.04102	188.0
1696.68872	232.0
1711.33643	228.0
1744.67126	208.0
1757.62341	224.0
1807.74695	360.0
1839.2146	92.0
1848.33093	232.0
1849.85254	284.0
1870.44653	240.0
1898.91699	232.0
1908.86597	228.0
1945.49207	216.0
1955.43909	292.0
1979.68787	236.0
1981.76697	184.0
1992.07239	216.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NL
PEPMASS=566.411682
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 139.1427; buddy atomic difference: 15C, 13H, 3N, -6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NL
SCANS=3950
ADDUCT=[M+H]+
EXACTMASS=565.404382128906
FORMULA=N/A
SPLASH=splash10-01qa-3951000000-25ca1553235d70efb6b8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01727	269.1
55.05447	1358.5
56.04858	229.3
57.07011	2097.0
57.09216	45.8
57.11306	46.2
57.16306	18.4
59.049	422.1
60.04453	5385.3
60.48355	16.1
61.04565	146.0
67.05389	1157.6
67.86015	24.7
69.03326	178.3
69.07054	1997.9
69.44659	27.0
70.07138	166.6
71.04876	187.4
71.08537	588.4
72.08903	153.4
74.05992	1267.1
75.18724	15.1
77.03957	19.0
79.05363	397.0
79.59192	35.1
81.06913	2204.6
81.10264	7.0
81.28738	18.0
82.07322	419.2
83.04885	176.9
83.0852	872.8
84.0904	134.5
85.06478	732.6
85.10064	527.3
85.44631	16.4
86.09691	102.0
87.04433	181.9
88.07528	250.0
88.9838	38.9
89.06081	86.3
91.05427	360.1
91.21024	46.3
92.06013	108.4
93.06978	2077.0
93.28221	27.4
93.313	15.3
93.39696	28.9
94.07543	202.6
95.08465	3086.6
96.05399	276.5
96.08683	391.7
97.06384	185.4
97.10083	597.2
97.20295	41.3
98.06147	111.5
99.07947	217.3
105.06964	1841.1
106.07423	506.7
106.09664	8.3
107.05039	168.2
107.08508	1648.8
107.11704	8.6
107.55448	19.1
108.09254	227.2
109.0639	443.0
109.10039	2253.6
109.13876	7.0
110.10348	534.9
111.11544	127.4
115.05461	124.7
115.59598	121.1
116.06266	195.3
116.56507	65.5
117.07059	312.7
117.42206	69.3
118.24066	21.0
119.08519	5061.4
119.12652	32.0
120.09422	88.2
120.36782	71.7
121.0626	206.3
121.10087	1788.6
121.24763	24.9
121.34406	13.2
121.71573	15.0
122.10303	326.6
123.07703	12.7
123.09232	51.9
123.11572	341.1
125.09374	151.2
128.05905	263.7
129.06886	318.6
130.07629	432.7
131.0472	71.9
131.08441	2371.0
131.1265	6.0
132.05542	81.1
132.08942	308.6
133.06303	256.0
133.10052	3143.0
133.13498	18.3
134.10381	442.0
135.07794	268.2
135.11615	1591.9
135.17384	75.8
136.11987	233.1
137.09563	607.2
137.14697	5.1
138.0907	76.0
139.0742	143.7
139.11066	255.8
142.07515	219.0
143.0843	1161.0
144.09093	715.2
145.06638	83.5
145.10033	2222.4
146.10378	591.1
147.11572	1156.7
148.1181	125.0
149.09715	463.5
149.13116	385.4
151.10872	196.4
153.07254	24.1
153.16759	14.0
154.08116	99.7
155.08398	1057.6
155.13136	9.6
155.6488	16.4
156.09299	40.2
157.10092	1520.4
157.14105	9.0
157.98309	128.0
158.10654	628.2
159.07803	171.6
159.11566	1398.8
159.15564	12.0
159.76555	53.3
160.09082	15.0
160.12126	639.8
160.15706	12.0
161.09671	72.0
161.13033	487.1
162.10201	25.1
162.13499	205.7
163.11002	206.9
164.11191	167.7
165.06586	257.2
165.12474	55.8
167.08511	173.1
168.09244	446.1
168.33344	46.2
169.10138	1276.4
169.44362	67.1
169.59114	91.9
170.10406	360.4
171.05788	149.2
171.08891	213.6
171.11548	1245.8
172.08537	126.1
172.11859	327.0
173.09161	172.7
173.13155	1265.4
173.17641	9.2
173.37558	47.0
173.4751	18.4
174.1046	128.5
174.1349	340.0
175.10927	132.1
175.14772	817.0
175.8781	14.0
176.14943	160.8
179.08522	31.4
179.10751	127.1
180.09206	385.0
181.10176	1309.0
182.10738	980.3
182.25797	12.1
182.28517	18.8
183.11607	2492.2
183.17267	8.1
184.12524	373.3
185.09369	91.0
185.13159	627.8
186.10497	61.1
186.13654	271.6
187.14709	713.2
187.76784	57.3
189.12778	316.7
189.16055	214.3
190.12944	69.2
191.08546	168.4
191.10504	168.0
191.13951	273.9
192.09178	275.4
192.1514	120.2
193.101	1110.2
194.10793	1032.5
195.1158	2098.2
196.12419	819.1
196.1884	7.0
197.0945	322.4
197.1306	1431.8
198.13454	301.2
198.54639	6.1
199.11043	245.9
199.1472	723.0
200.15138	226.5
203.14096	369.1
204.09364	131.5
204.14775	27.0
205.10237	142.0
205.15855	119.0
206.10663	466.5
206.37166	121.9
206.51297	21.0
207.11688	874.9
208.12154	550.8
209.12973	1322.6
209.33688	27.0
209.42455	41.1
209.47473	11.1
209.60562	21.2
210.10898	33.5
210.13702	345.2
211.11308	252.6
211.14668	596.6
212.15157	373.6
213.12718	226.2
213.14737	180.2
215.08452	60.7
215.14449	205.6
217.11858	129.6
218.10684	397.3
218.1891	30.2
219.11598	143.7
219.17575	31.0
220.12366	462.2
221.13077	1632.6
221.17148	13.2
221.37799	20.1
221.50726	45.3
222.13593	777.6
223.14571	975.2
223.21727	16.0
224.15298	747.0
225.12354	161.6
225.16031	467.1
229.1008	244.7
230.10724	190.0
231.11671	728.4
231.15741	8.0
232.12132	429.4
233.13106	494.9
234.14047	483.9
235.14679	931.6
236.1523	481.1
237.12434	182.5
237.16403	432.8
238.12502	41.8
238.16791	44.0
240.26534	86.7
242.20407	41.3
243.11136	216.9
243.17572	113.1
244.12648	252.0
245.09053	42.1
245.13174	1006.5
246.13896	551.2
246.62889	7.2
246.91302	74.0
247.14604	662.4
247.52679	93.4
248.1528	410.5
249.12985	78.8
249.15932	343.1
249.85954	21.0
250.17574	73.6
251.12231	143.3
251.18037	160.9
252.17685	44.2
253.19078	114.1
254.10173	188.3
254.28955	81.1
255.12163	62.1
255.17296	361.2
256.12186	115.0
256.17737	30.8
256.26633	65.1
256.29547	125.0
257.13303	600.5
257.19016	285.0
257.20831	152.2
257.23621	120.8
257.87057	14.2
258.13928	435.1
259.14526	248.3
259.47501	10.1
259.76614	40.2
260.1528	201.0
260.20703	185.1
261.16174	688.4
261.23685	64.7
262.13037	79.4
262.16736	866.8
262.21725	15.4
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264.18192	377.2
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266.16156	72.0
266.19644	138.5
266.28305	395.8
268.17819	106.0
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269.13181	160.2
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270.28058	149.4
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272.15332	406.3
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277.15958	83.8
277.19223	685.8
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279.19327	120.4
279.28815	97.1
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280.18088	127.6
280.30838	33.2
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282.27768	891.7
283.14636	75.0
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284.29459	505.1
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286.17285	354.5
287.17947	386.8
288.18213	41.1
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293.18857	134.1
294.32077	67.3
295.14319	277.3
295.20499	22.7
296.29376	954.6
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297.16562	208.5
297.21201	14.6
297.29559	387.7
298.16714	312.0
298.31015	603.2
299.17657	577.0
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299.31226	58.4
300.18213	390.2
300.28986	331.7
300.31848	198.4
300.67365	33.4
301.19333	485.6
302.12131	74.0
302.20587	40.1
303.21286	158.7
304.18076	34.2
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317.22568	80.4
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342.22763	78.4
344.24268	21.3
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347.23987	47.1
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349.18832	36.9
351.20813	144.3
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351.26035	88.5
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354.23273	160.5
354.30185	163.3
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428.26987	131.1
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463.28986	62.4
463.31979	9.1
465.43036	34.0
469.47375	36.1
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471.30499	45.6
494.31192	160.9
500.51593	32.1
502.52948	83.8
504.5477	101.8
514.53333	32.3
532.63458	6.0
535.38696	74.5
538.37262	53.3
550.55084	469.5
551.55029	85.9
552.39899	45.2
565.56097	127.2
566.47009	54.0
566.56378	561.8
566.62048	97.1
567.42163	55.2
567.56757	716.4
568.48193	140.0
568.58191	718.2
568.68884	5.0
569.30219	16.0
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569.57672	270.3
570.50793	86.1
598.16461	31.3
1095.42786	7.1
1264.01624	42.0
1580.50269	28.4
1614.22168	9.0
1737.59863	26.4
2178.92871	7.8
2744.24048	16.7
2858.13843	14.1
2936.41528	38.1
2989.09229	6.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NM
PEPMASS=566.411725
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NM
SCANS=3951
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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142.07753	4401.5
143.08507	26464.2
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161.13205	9805.9
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183.11739	30118.5
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187.14775	10883.6
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192.0954	3471.6
193.10194	13109.3
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196.12486	9572.3
197.13184	24291.2
198.13831	3474.8
199.14735	11563.1
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206.10847	6291.3
207.11699	29128.6
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222.13908	10332.5
223.14732	19740.0
224.15614	4287.8
225.16539	9352.4
231.11642	5977.4
232.12277	5840.2
233.13237	16443.3
234.14168	6670.4
235.14742	27904.7
237.16435	13899.4
239.17935	5036.5
243.11821	6181.8
244.12444	5880.0
245.13281	15564.3
246.14105	9724.8
247.14786	24589.2
248.1568	9438.6
249.16507	20863.7
251.17998	7508.7
255.17639	3418.6
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283.14911	3651.0
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284.155	5093.8
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286.16913	5313.1
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288.18619	7232.2
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293.18741	5760.3
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297.16522	5712.8
298.17352	7619.7
299.18204	9826.4
301.19467	13408.3
303.17761	3566.6
303.21268	7412.0
307.20267	6739.0
310.66345	3920.5
311.17825	5323.3
311.29285	160489.3
313.19766	7456.8
314.20416	5957.8
315.21036	7846.2
317.19418	5065.4
317.22635	4597.2
319.20761	8474.4
321.22391	7680.4
323.1767	3582.6
325.19739	6691.7
327.20901	11607.4
329.22803	9271.5
334.23056	8286.8
341.22351	5134.5
343.24112	3819.1
345.22189	9158.2
347.23828	7832.2
355.2417	3522.3
359.23776	8406.8
375.26691	3881.0
375.92276	3892.9
413.28119	6218.7
441.31876	8167.9
459.32452	15721.7
474.35068	5373.1
533.38501	5124.4
551.38586	17823.9
566.41376	26923.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NN
PEPMASS=566.411883
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
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SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NN
SCANS=3952
ADDUCT=[M+H]+
EXACTMASS=565.40458292
FORMULA=N/A
SPLASH=splash10-03el-0695110000-278ad36904b84c307afc
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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268.11887	204.0
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280.88907	204.0
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282.27686	412.0
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286.17203	212.0
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288.185	308.0
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326.94409	152.0
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328.1817	200.0
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336.23584	188.0
342.23294	116.0
343.20447	212.0
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351.26837	216.0
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355.23615	184.0
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367.24652	120.0
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369.21481	152.0
373.24399	220.0
385.2403	256.0
386.2515	164.0
386.33743	184.0
397.23618	168.0
399.27917	144.0
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426.28641	152.0
433.30457	132.0
441.3233	560.0
442.99109	116.0
444.34351	180.0
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460.34943	128.0
465.30161	124.0
475.35046	128.0
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518.26538	176.0
547.37671	96.0
552.60266	144.0
563.42621	124.0
565.27734	300.0
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630.15259	176.0
661.49609	92.0
674.36523	116.0
1645.89343	184.0
1702.2063	208.0
1752.81055	224.0
1789.47742	188.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NO
PEPMASS=566.412517
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 139.1435; buddy atomic difference: 15C, 13H, 3N, -6O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NO
SCANS=3953
ADDUCT=[M+H]+
EXACTMASS=565.40521733
FORMULA=N/A
SPLASH=splash10-05rr-1950000000-65907842579dc346abdc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.05427	514.0
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441.31686	310.0
459.32602	354.0
565.40314	401.0
566.41095	368.0
567.40479	285.0
569.41608	743.0
569.45221	308.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NP
PEPMASS=566.413042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 139.144) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NP
SCANS=3954
ADDUCT=[M+H]+
EXACTMASS=565.40574245
FORMULA=N/A
SPLASH=splash10-05gj-1794100000-a6640ff599e415089bf8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1937.95886	184.0
1997.91321	124.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NQ
PEPMASS=567.294822
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 140.0258; sirius atomic difference: 10C, 4H, 1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NQ
SCANS=3955
ADDUCT=[M+H]+
EXACTMASS=566.287521613036
FORMULA=N/A
SPLASH=splash10-0690-0952100000-99ea083b45093e090119
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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222.10155	4865.4
222.13603	7240.6
223.0751	16756.1
223.11177	67737.0
223.14809	39546.6
224.11494	9009.3
225.09109	33319.1
225.12735	35716.6
225.16374	14177.5
227.07069	5712.9
227.1066	35419.6
227.14288	17492.4
227.17943	55336.4
228.18286	4744.5
229.08601	11159.2
229.10146	26989.4
229.12241	14106.7
230.10851	5061.1
231.08076	7553.6
231.10147	11685.8
231.11678	62209.0
231.13818	4919.7
232.12132	6274.3
233.08128	10916.8
233.09595	36261.0
233.13243	61309.1
234.13643	5198.4
235.07603	8627.5
235.09639	62553.6
235.11157	52648.5
235.14792	42700.7
236.11713	4690.3
236.15276	4146.9
237.09106	33368.7
237.11276	7350.5
237.1273	41022.9
237.16371	62483.9
239.10628	41132.0
239.14293	13004.7
239.1795	24225.7
241.08592	12978.2
241.10115	12246.3
241.12224	57128.4
241.1577	5664.5
242.12578	6232.5
243.10167	16250.5
243.11673	46769.5
243.1382	12304.5
244.1217	5463.6
245.08183	6359.0
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245.13249	55690.5
246.10437	5388.5
246.13501	7028.2
247.11176	44717.3
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249.09102	16976.8
249.11314	9514.9
249.12726	57979.4
249.16304	23449.4
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251.17914	23037.6
252.11099	6806.3
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253.1069	46468.3
253.12224	54535.8
253.15849	17774.1
253.19557	7013.1
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254.12692	6686.8
255.1015	17063.8
255.11662	23536.3
255.13808	11118.8
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256.12399	11124.9
257.09595	9925.2
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257.18948	9978.3
258.13885	7476.8
259.09647	38289.5
259.11169	28768.2
259.13449	6763.5
259.14813	46598.7
261.09033	12098.1
261.11209	31101.3
261.12726	43281.3
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262.13535	7189.2
262.16745	6790.3
263.10632	30661.8
263.12811	10242.6
263.14316	36395.0
263.17966	30542.5
264.14609	7259.6
264.18243	6421.1
265.12231	51650.5
265.15799	19555.6
265.19513	6941.6
266.12726	6948.0
267.10114	21483.0
267.11612	8823.6
267.13794	36729.8
267.17471	7300.9
269.11734	24693.3
269.13251	25957.8
269.15329	9854.5
269.18915	4384.1
270.13916	6503.1
271.09729	9997.2
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271.13281	28477.2
271.14807	28106.0
271.16916	7943.7
272.15344	5534.8
273.11166	20526.7
273.12729	30178.8
273.14874	7836.7
273.16241	27519.4
274.13123	5852.8
275.09119	18655.4
275.10648	28438.7
275.12903	7838.0
275.14191	26049.9
275.17877	31280.1
276.11386	5420.7
277.10788	9953.7
277.12216	38686.6
277.1582	24140.6
277.19461	27621.0
277.45911	5046.6
278.12601	6952.8
279.10165	15155.3
279.12241	40294.5
279.13821	25184.7
279.17426	47475.0
279.21115	11036.5
280.12482	6013.1
280.1467	4101.8
280.17657	5444.5
281.11691	21354.7
281.13266	21413.4
281.15372	16114.9
281.19006	17778.7
282.13705	5867.6
283.11197	15052.6
283.13269	13292.3
283.14786	28353.0
283.17068	5082.3
285.11209	13899.8
285.1275	21191.8
285.14948	6239.3
285.16324	22289.8
287.09113	20670.0
287.10684	16692.5
287.12756	14160.9
287.14316	17336.9
287.17941	25748.3
288.18506	4764.6
289.10754	7390.5
289.12216	36861.5
289.14279	10236.8
289.15808	35460.5
289.19461	23269.4
291.13785	45669.8
291.17374	11782.5
291.2106	9461.4
292.14346	7014.3
293.11768	24943.9
293.13217	7769.3
293.15378	22748.2
293.18951	8115.2
294.13864	4448.3
295.09671	8947.1
295.13235	23400.7
295.14771	12929.4
295.16901	8937.4
295.20511	7280.6
297.11182	21339.2
297.12708	7972.4
297.14844	6955.4
297.16354	13560.3
297.18472	62839.7
298.16959	4508.7
298.18787	7572.6
299.10751	6203.2
299.12726	19413.0
299.14319	17942.9
299.17889	21573.0
301.10739	5636.9
301.12238	24809.4
301.14307	5368.6
301.15851	30983.8
301.19446	17975.6
302.12851	7315.6
303.13788	35555.5
303.17456	26297.6
303.21051	7403.5
304.14322	4611.1
305.10181	55554.3
305.11725	9078.8
305.13794	9083.9
305.15219	19630.3
305.18982	63814.8
305.22687	8375.5
306.1936	8691.2
307.11691	12226.1
307.13287	13741.3
307.14981	6741.9
307.16898	63842.0
307.20544	11354.2
308.1723	8201.5
309.14832	37061.2
309.16388	9937.5
309.18439	9054.3
310.15128	5886.1
310.16956	5862.0
311.12717	14691.9
311.14343	14822.9
311.17929	8751.9
312.13409	5746.5
313.12201	14091.1
313.14297	13463.7
313.15833	12275.5
313.19482	16213.5
314.12781	5419.4
315.12222	29039.6
315.13831	20770.7
315.17468	21467.9
315.19171	4820.8
315.21048	9685.9
316.17938	7098.8
317.11676	8398.9
317.13803	5426.3
317.15283	26669.5
317.18976	17344.3
319.13306	27497.5
319.15073	8189.8
319.16922	17301.9
319.18716	4214.3
319.20551	23064.5
320.13678	5823.6
321.09601	7124.4
321.11282	6230.8
321.14767	22906.1
321.18503	29274.5
321.22141	13189.6
322.16934	4903.6
323.11218	74499.1
323.1282	20893.5
323.16345	18450.4
323.18106	9819.8
323.19998	19586.5
324.11539	5406.9
324.18524	7888.1
324.20477	5804.2
325.12427	6160.8
325.14307	16056.6
325.15909	11245.7
325.17914	9476.6
325.19562	7862.1
327.13766	20138.8
327.1582	14261.9
327.17477	9487.0
327.21033	9954.3
329.1171	15929.0
329.13657	5940.1
329.15451	36494.7
329.18997	17688.9
329.22629	10778.9
331.13309	16464.9
331.15106	4698.1
331.16968	30087.6
331.20541	13245.3
333.11169	7658.4
333.14844	16448.5
333.18463	17419.4
333.22137	29843.4
334.18823	8374.6
335.12701	7329.5
335.14569	7118.3
335.16299	20087.4
335.20102	7404.0
337.14346	16427.7
337.2164	4414.2
339.1387	6613.6
339.15756	9216.6
339.1748	10424.6
339.19254	5436.3
339.21075	24591.6
340.21588	8614.9
341.1185	7907.7
341.13733	9490.4
341.15488	8698.6
341.19022	13859.9
341.22629	11516.0
343.13373	8287.7
343.17184	19364.4
345.14789	12637.8
345.18436	13846.9
347.1283	23350.8
347.16467	25175.7
347.19983	30860.1
347.23697	7370.2
349.14429	11672.0
349.17859	22874.6
349.21609	11543.0
350.18335	5440.8
351.15884	13538.7
351.19458	8840.2
353.13574	6193.0
353.15393	15375.6
353.17474	11307.4
355.13324	5783.5
355.15259	9324.5
355.20609	8635.9
355.24219	6861.2
356.16058	5107.7
357.14844	14614.3
357.18616	5607.1
357.22137	26492.6
359.1275	9863.4
359.16461	10944.7
359.20078	11005.5
359.2363	14288.0
361.14359	6219.2
361.1795	13100.6
361.21646	8218.2
363.15866	7675.0
363.19513	10808.1
365.13766	19790.9
365.17432	31163.2
365.20993	53255.9
367.17136	5976.6
367.20587	18717.6
369.1843	10691.2
371.164	18298.9
371.20157	7188.4
373.14362	13238.4
373.17938	12373.8
373.21674	16196.2
373.25095	5808.2
374.18481	5482.8
375.15939	6220.6
375.23163	17282.3
375.26935	5755.6
377.17343	7049.3
377.21051	7749.5
379.151	7235.6
379.18967	6246.8
381.20297	7786.9
381.22205	12091.3
383.14871	16535.3
383.20004	11043.2
383.23782	13524.4
385.21701	35298.6
386.22079	6905.8
387.1597	5342.1
387.19501	13817.1
389.17505	7964.5
391.15353	10481.3
391.22644	8344.7
391.26395	9292.3
393.18472	15399.2
395.16641	5752.5
395.22147	7616.9
397.17999	6690.4
397.25287	5892.7
399.1951	6366.0
399.23236	18884.5
401.15894	13393.8
401.21118	6211.6
401.24805	21973.7
403.22589	40238.1
404.23001	6562.6
405.16986	7354.0
405.20602	8528.3
409.16473	7275.2
409.21481	5652.5
409.23788	20258.3
411.19455	13188.4
411.23193	7861.5
413.21085	5925.3
415.19089	8200.9
417.2081	5905.8
417.24203	12337.9
419.16827	9524.7
419.22333	5447.8
419.25772	16767.9
421.17938	6769.5
421.23672	102449.1
422.24203	16794.4
423.21423	8454.8
425.15781	6359.0
425.24817	18730.7
427.17615	5929.3
427.22638	29090.4
429.20688	7493.2
430.20795	4988.0
435.1824	5576.8
435.25446	6986.9
437.27023	10950.3
439.19031	14520.6
441.27884	5748.6
443.22903	4978.9
443.25772	18405.8
445.23773	43515.5
446.24152	16941.9
447.21738	9924.1
447.25223	12838.5
447.34665	10169.2
449.24728	15815.0
450.24652	5625.6
451.22839	6198.0
451.26093	9859.2
453.24014	7298.4
457.20096	15066.4
461.26813	48956.2
462.27121	12074.2
463.21545	6140.8
463.24686	26996.3
464.2529	5716.9
467.25751	27752.3
468.26245	12799.7
469.23969	8044.0
469.27341	20453.4
471.20258	4967.4
471.25119	19289.8
475.21063	18990.4
477.24188	27802.9
479.27954	53517.4
480.28284	12688.7
485.26831	40871.1
486.27173	7896.9
487.24991	8087.0
487.28342	39128.5
488.28848	6322.0
489.26172	11952.3
493.22049	20695.5
495.25305	66858.0
496.25592	10518.1
503.27884	16548.8
504.28299	9022.3
505.26093	5820.6
505.29489	41082.8
506.29837	9642.6
511.23233	13222.2
513.26373	76907.5
514.26642	15862.2
523.30377	6189.9
531.27368	143972.6
532.27673	36957.9
549.2843	231514.7
550.28766	51302.8
567.29462	174739.5
568.29773	48200.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NR
PEPMASS=567.352235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 140.0832; sirius atomic difference: 8C, 12H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NR
SCANS=3956
ADDUCT=[M+H]+
EXACTMASS=566.344934839678
FORMULA=N/A
SPLASH=splash10-05ai-0940000000-cfc6bd2b86b7a2d004b1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05412	2054.7
105.06992	56224.8
106.073	3484.9
107.04906	6640.0
107.08556	75140.7
108.08882	3790.5
109.0648	32103.7
109.06843	1255.9
109.10121	32924.6
109.9141	1633.8
110.10461	2240.7
111.04408	3312.0
111.08038	7577.8
113.05962	6102.6
115.05409	1957.7
117.06992	35914.6
118.07294	2721.2
119.04913	3645.2
119.08557	77045.1
120.08882	4207.7
121.06487	21013.3
121.1012	109663.7
121.10478	1555.8
122.10432	5933.2
123.0805	19215.1
123.1168	13559.5
124.08393	2673.1
125.05973	5824.6
125.0961	7447.4
127.03876	2021.4
127.07525	14498.3
128.06184	2338.9
129.05464	2316.9
129.06543	2209.6
129.06987	19685.6
131.08092	3217.9
131.08554	45765.1
133.06468	8964.1
133.10118	44985.4
134.10461	1929.6
135.08041	28323.3
135.11679	15044.4
136.08397	2238.1
137.05968	7814.4
137.09608	16928.5
139.0751	5287.4
139.11168	2620.9
141.06978	7773.6
141.09077	3233.8
143.0703	8961.3
143.08557	36593.4
144.08873	2548.5
145.06471	4253.5
145.10118	40806.7
146.10461	2737.0
147.08044	24464.8
147.11136	2937.6
147.11687	42381.8
148.12016	1840.3
149.05943	3244.3
149.09625	10114.9
149.13263	23932.9
151.07547	11354.4
151.11166	6730.7
153.09113	9997.6
155.07031	6115.3
155.0856	10560.0
155.1067	4626.1
157.06482	2508.9
157.10124	25329.3
159.08043	10131.6
159.11702	32610.7
160.11978	2095.0
161.09622	25939.7
161.13257	12806.6
162.0997	3006.7
163.07516	4890.5
163.11195	4691.9
163.14832	2702.0
165.09109	22026.5
165.12724	2104.9
167.07057	2095.8
167.08543	5503.5
167.10614	3210.4
169.08609	18094.1
169.10126	14840.3
171.0806	5488.4
171.11687	23777.2
172.11935	3258.8
173.09604	7562.5
173.12524	2679.4
173.13255	39160.6
174.13596	2131.6
175.11223	8632.2
175.14783	5792.6
177.0907	5222.5
177.12718	2958.8
179.08563	2389.0
179.10657	11612.4
181.08549	4331.3
181.10129	9612.4
181.12227	4031.3
182.10443	1958.7
183.09346	3523.1
183.10167	95314.2
183.11664	21502.0
184.10484	6097.5
185.09618	8223.9
185.13248	27491.3
187.11185	9435.5
187.14815	19253.8
188.11406	1856.7
188.15178	2084.6
189.09084	3544.5
189.12747	8856.6
191.10643	5942.7
191.14282	10308.5
193.10132	4544.2
193.12221	4081.6
195.1013	3135.8
195.11711	13429.0
196.1201	2414.1
197.09572	4733.0
197.11719	4169.6
197.1324	26981.0
198.13573	2249.3
199.09665	4216.7
199.11174	15630.5
199.14816	10576.4
200.11554	1872.9
201.11223	14367.4
201.12715	9644.6
201.164	10198.5
203.14314	48655.6
204.14661	3700.1
205.1011	2913.4
205.12225	7679.8
207.11685	8553.0
207.1377	4803.4
209.09665	2216.8
209.11703	5117.1
209.13248	13853.0
209.15341	5012.0
211.11176	7238.7
211.14836	15953.5
213.12746	12912.8
213.1636	6225.4
215.10748	1638.7
215.14369	9321.8
216.14621	1801.4
217.1226	9683.4
217.15906	3238.0
219.11697	6891.9
219.13759	6081.3
219.17497	1958.6
219.4252	1794.2
221.13251	13802.2
223.11168	3643.6
223.13322	7055.2
223.14772	8265.3
225.11133	2051.2
225.1277	10589.5
225.16414	9236.1
227.12804	4298.3
227.14307	8633.6
227.17926	1913.0
229.12248	2325.6
229.15871	9880.2
231.11661	3292.6
231.13799	3982.4
233.11847	1744.8
233.13228	8184.0
235.1326	5849.7
235.14813	11061.4
236.1528	2187.7
237.12764	3597.7
237.14819	2291.1
237.16368	9693.8
239.14343	10548.8
239.17966	4875.3
241.12183	1847.7
241.14418	4197.2
241.15849	9338.6
243.13765	7077.5
243.17427	5315.9
245.13229	2302.1
245.15384	5604.8
247.14815	6984.1
247.16945	14615.5
249.12798	4163.0
249.1637	5667.2
251.12863	2812.0
251.14326	8069.2
251.17914	4186.1
253.14363	8319.6
253.15865	8995.1
253.19495	2930.5
254.1633	1782.4
255.13744	5281.4
255.1741	5896.5
257.13303	1758.0
257.15384	21291.1
258.15756	2521.8
259.13339	2171.4
259.14816	4382.3
259.16934	3993.6
261.12729	2165.1
261.16345	7420.4
263.14316	4490.1
263.16388	6220.9
263.17963	8386.8
264.18262	2350.8
265.15857	5674.6
265.18015	13458.4
265.19299	2833.4
266.18259	2546.5
267.17407	6178.4
269.15366	4773.1
269.18988	7422.5
270.15793	1901.4
271.14838	2271.6
271.16925	11920.3
272.17224	2998.9
273.14871	3531.3
273.16348	4389.8
273.18619	1726.7
275.14279	3872.1
275.16406	14283.1
275.17896	3721.0
277.15842	5169.3
277.19516	5427.0
279.17432	5706.0
281.15347	4519.9
281.17462	9098.3
281.19003	4921.8
283.16937	5642.2
283.19052	20623.9
284.19507	2498.5
285.16397	2220.4
285.18527	2983.1
287.17975	3804.9
289.15906	4171.6
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313.19611	2624.3
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317.22723	2825.5
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320.17502	2016.6
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323.2002	4054.2
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343.20602	2396.0
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349.17966	2740.7
349.21472	2349.5
351.23074	2739.9
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359.23676	3536.9
361.21594	2173.1
369.20627	2678.9
375.26862	2970.6
377.21182	2018.7
377.24701	6369.3
379.26349	3834.4
393.27994	2463.1
403.26385	2611.8
421.27145	1875.0
431.29556	2192.3
441.27771	2606.4
447.34763	3298.0
457.25769	2736.1
459.28882	8230.4
477.30118	12646.4
495.31012	18917.1
496.31403	6716.7
513.32098	20773.9
514.32343	5318.5
531.3313	7094.1
532.33655	3228.2
567.31256	5573.0
567.34924	3071.9
567.38629	6057.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NS
PEPMASS=567.352629
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 140.0836) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NS
SCANS=3957
ADDUCT=[M+H]+
EXACTMASS=566.345328622715
FORMULA=N/A
SPLASH=splash10-052b-0941000000-beb29006ee8a05ebe426
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05421	9309.9
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118.07314	5035.4
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121.06473	48835.8
121.06876	4325.1
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123.04423	3053.8
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125.09585	15289.6
127.03879	11663.5
127.07529	23806.1
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129.06978	84489.5
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163.1481	5042.7
164.11514	2799.2
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165.06938	11121.8
165.09109	49560.5
165.12752	4153.8
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167.08554	59609.6
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169.10115	103365.5
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170.10428	6444.5
171.08038	15229.1
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171.12415	4455.4
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173.0961	39844.4
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174.09938	3683.3
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178.07745	4890.7
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179.0854	29577.9
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187.11169	72861.3
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188.15105	3165.3
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194.10963	4572.3
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496.31387	38663.4
513.32086	36071.4
514.3244	8241.7
531.33051	7142.0
567.38696	15544.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NT
PEPMASS=567.415588
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 140.1466; sirius atomic difference: 17C, 16H, -5O; buddy atomic difference: 12C, 16H, 2N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NT
SCANS=3958
ADDUCT=[M+H]+
EXACTMASS=566.408288378906
FORMULA=N/A
SPLASH=splash10-014i-0941120000-402bbfb4ca6e500aa5b7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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119.04504	50.0
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120.05595	74.0
120.07569	36.0
120.09016	126.0
121.06283	92.0
121.10014	2300.0
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123.07819	168.0
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125.05534	60.0
125.0953	98.0
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128.06183	112.0
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130.07332	158.0
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133.399	46.0
134.07011	122.0
134.10529	130.0
135.00131	36.0
135.0784	616.0
135.11592	778.0
136.08472	96.0
136.11983	236.0
137.13142	566.0
137.38991	40.0
138.10309	86.0
138.13326	136.0
139.07185	52.0
139.1109	508.0
140.11472	76.0
142.07516	202.0
143.08469	696.0
143.69093	62.0
145.07123	68.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NU
PEPMASS=567.416016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 140.147; sirius atomic difference: 17C, 16H, -5O); spectral match to CCMSLIB00005777266, Massbank:MSJ00109 4-Ketozeinoxanthin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NU
SCANS=3959
ADDUCT=[M+H]+
EXACTMASS=566.408715625
FORMULA=N/A
SPLASH=splash10-0aor-0941120000-d3063780e3957cf9f5d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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653.25	64.0
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BEGIN IONS
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BEGIN IONS
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END IONS

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FILENAME=C23_library_final.mzXML
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NX
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698.60358	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004NY
PEPMASS=567.420898
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 140.1519; sirius atomic difference: 17C, 16H, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NY
SCANS=3963
ADDUCT=[M+H]+
EXACTMASS=566.4135984375
FORMULA=N/A
SPLASH=splash10-066r-0952130000-d0f120ff6640da144c02
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=568.416219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 141.1472; sirius atomic difference: 11C, 15H, 3N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004NZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004NZ
SCANS=3964
ADDUCT=[M+H]+
EXACTMASS=567.40891876
FORMULA=N/A
SPLASH=splash10-0aba-1952110000-416336dd47edb3174e0c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004O0
PEPMASS=568.423242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 141.1542; sirius atomic difference: 9C, 15H, 7N, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004O0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004O0
SCANS=3965
ADDUCT=[M+H]+
EXACTMASS=567.41594184
FORMULA=N/A
SPLASH=splash10-0gdi-0893240100-7faf0d37a3f1ce8cdbcd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=568.42487
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 141.1559) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004O1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004O1
SCANS=3966
ADDUCT=[M+H]+
EXACTMASS=567.4175695700001
FORMULA=N/A
SPLASH=splash10-0ap0-1963110000-09adc0b84860835277cc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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DATACOLLECTOR=helenamrusso
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INCHIAUX=N/A
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BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
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NAME=Candidate bile acid C23_pentahydroxy (delta mass 141.1566; sirius atomic difference: 9C, 19H, 1N; buddy atomic difference: 15C, 15H, 3N, -6O) [M+H]+
PI=Pieter Dorrestein
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 141.1586) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004O4
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 141.5949; sirius atomic difference: -9C, -17H, 1B, 3Br, 2Cl, 1N, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004O5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004O5
SCANS=3970
ADDUCT=[M+H]+
EXACTMASS=567.856582115036
FORMULA=N/A
SPLASH=splash10-0ldi-0931000000-45ac643c3a6cc16d1909
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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275.17938	7573.3
277.15796	3875.6
277.19446	6761.9
278.21143	8622.1
279.13815	3599.1
279.17416	5691.3
281.13867	4083.3
281.19016	5480.5
282.2067	2328.7
283.14832	2378.2
283.16953	5163.8
284.22208	37853.0
285.16339	3222.1
285.22534	7109.2
286.20163	4767.0
287.17905	5924.1
289.19492	5458.1
291.1748	3449.3
291.21063	4364.1
292.22708	5653.3
293.17499	3034.1
293.19037	3818.0
296.22189	8440.8
297.16357	1886.3
297.16867	2012.8
297.18524	13935.2
298.1889	2986.0
299.17944	4290.1
299.25851	2403.1
300.18411	2498.2
301.19489	4339.9
302.20068	2698.0
303.21149	5874.2
304.22833	2702.1
305.18997	2497.7
307.16882	3183.3
307.20547	4780.0
309.16571	3753.2
309.18436	3773.5
310.21674	3187.8
310.23764	5782.0
311.20053	5601.0
313.17847	2481.6
313.19531	2550.9
314.21161	4677.6
317.18991	4617.5
319.16913	2120.5
319.2056	5288.3
320.21075	4999.2
320.22409	2703.2
321.16779	2562.6
321.18536	2495.5
321.22015	3018.7
323.20004	4680.7
325.21609	5266.1
328.22693	4522.1
329.18936	3273.4
329.22574	4016.0
331.242	7284.9
332.22272	6123.9
333.18619	2351.1
333.22491	2540.9
335.20044	4113.2
336.25412	4049.7
337.19604	2373.6
337.21597	5808.4
338.2326	7266.8
339.21115	2858.4
341.20953	2643.3
341.22803	3270.8
342.19434	2177.7
342.22882	2587.7
345.22159	3205.6
346.2392	14022.1
347.20132	3429.6
347.24115	3408.5
348.20737	2091.3
349.21564	5820.4
350.23425	9899.8
351.23306	5223.5
352.24777	2354.0
355.24167	2315.8
361.21561	3491.9
362.26797	2752.8
363.23193	5302.0
364.24835	18073.3
365.25192	2630.7
366.26294	2870.7
368.24295	30163.4
369.22275	2628.7
369.2457	8382.7
371.23544	2503.2
375.23413	2409.5
376.23825	2017.7
382.25839	39434.7
383.26123	10151.1
386.23145	2315.7
386.25351	13350.9
387.2319	3887.8
387.25568	3007.0
388.23685	3276.6
389.24582	2868.8
395.23752	2173.4
397.25284	2674.3
400.26727	15104.7
404.26401	8750.4
404.77026	2443.2
414.30072	4581.9
415.26279	4754.5
418.27603	2508.1
422.78134	2527.7
425.28323	3374.4
427.26276	3400.4
430.29117	2979.3
432.31085	5155.3
433.31293	3006.6
435.26837	3469.5
436.30505	13751.7
437.30872	4261.0
439.29187	4694.3
441.27548	2785.7
443.29407	3141.6
447.34665	3595.5
448.30002	12176.8
448.80179	3750.3
450.29819	2363.5
450.32251	22368.2
451.32584	4695.3
453.27841	8643.1
454.28571	2872.4
454.31635	6908.8
455.31982	4239.5
456.29639	2251.9
457.30655	10114.0
457.80795	7820.8
460.30753	3649.1
462.32056	3214.0
465.27734	2551.5
466.31061	14813.4
466.81454	8977.0
468.33231	11172.6
469.33765	3499.8
471.28952	16670.4
472.29291	4674.3
472.32617	3668.3
475.31729	12448.5
475.81903	5424.9
477.31622	2844.0
483.28931	6357.7
483.32462	2580.4
484.29053	2714.8
484.32291	6386.8
484.82294	5302.4
485.30005	2595.3
486.3418	7347.7
489.30014	3148.9
506.349	3756.5
508.33087	2197.0
514.83472	3306.2
520.36243	2818.5
522.35693	3380.3
526.35193	4293.7
532.35449	3835.0
532.84332	3174.9
533.3457	2534.0
538.37286	2934.2
540.36639	6478.0
541.84717	3533.0
542.35162	2868.4
544.3631	8743.5
545.36322	2309.1
558.37915	10491.7
559.37793	2639.1
561.33472	2475.3
562.37384	7454.8
563.38019	2251.4
569.36011	2605.5
576.3479	2577.8
576.38983	8272.0
577.39276	4215.4
579.35083	2430.2
580.38483	10621.7
581.3877	3466.3
582.36688	2624.2
594.40118	12760.7
595.40173	4812.7
598.39532	14099.4
599.39728	5673.9
600.39673	2237.0
612.41064	14197.9
613.4126	5365.7
640.41223	2687.1
660.00482	2107.2
690.62366	2059.4
768.50421	3100.3
776.51038	2195.5
786.51923	3288.8
795.52496	2325.1
804.52417	2437.8
808.52252	3469.0
809.53119	2274.8
812.52612	2953.7
813.53241	3106.1
822.53442	5842.0
826.54089	2406.4
830.54358	2224.1
848.54919	3201.9
862.57147	2577.4
888.59595	2337.6
898.60828	2342.9
904.58478	2519.9
914.60645	3470.1
916.61749	2688.7
918.60956	2762.6
932.62091	3945.4
942.6214	2286.6
950.63104	2922.8
955.63031	2962.1
962.23389	2493.8
968.63873	2968.2
972.6427	3033.3
973.64105	3908.5
986.65894	4181.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004O6
PEPMASS=569.311225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 142.0422; sirius atomic difference: 10C, 6H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004O6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004O6
SCANS=3971
ADDUCT=[M+H]+
EXACTMASS=568.303924880621
FORMULA=N/A
SPLASH=splash10-005a-0952000000-2c3107a964a2cba999f5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.11206	2961.9
103.05441	5562.0
105.03338	2424.4
105.07006	61377.4
106.07319	2375.4
107.0493	30522.0
107.08567	35701.8
109.06486	9767.1
109.1014	26779.4
111.04415	6637.9
111.08063	5322.9
113.05985	38585.3
113.09632	2641.5
115.05439	7325.5
117.07001	72510.9
118.07359	2975.1
119.04932	7707.1
119.08571	41078.0
120.08912	3714.8
121.02853	2245.1
121.06496	12635.6
121.10132	29316.6
123.04422	23058.3
123.08066	24033.2
123.11696	9569.7
124.08727	3209.0
124.12074	1866.0
125.02354	5659.9
125.05982	15930.9
125.09637	3933.0
127.03909	2807.8
128.06209	8170.1
129.07004	65276.0
130.07327	3706.0
131.04921	15853.1
131.08568	66655.2
132.08894	3592.1
133.065	47663.8
133.10139	32203.6
134.09663	4590.1
135.04416	5808.1
135.08063	7019.9
135.11696	25052.6
135.8447	1807.0
137.05998	9291.9
137.09613	3071.9
139.03917	36374.3
139.07553	10098.0
139.11211	3294.9
141.05481	36068.7
141.07011	24860.3
141.09073	2427.3
142.07372	2440.2
142.93919	2054.7
143.08582	33785.8
144.08894	2458.8
145.06509	19535.1
145.10141	59804.7
146.10457	2548.2
147.08064	23786.4
147.117	45648.9
148.12065	3331.7
149.05994	11367.8
149.09637	28957.6
149.1328	11860.7
150.09979	2654.8
151.0392	10860.6
151.07562	34011.9
151.11209	9491.1
153.0547	2415.6
153.07001	8983.9
155.08577	41258.1
156.0892	3435.0
157.06514	19693.2
157.10144	31813.2
158.10486	2301.1
159.04443	4661.9
159.08078	17717.9
159.11716	37450.9
160.12018	2584.3
161.06004	9304.9
161.09621	6230.0
161.13272	20188.3
162.13583	2933.8
162.42436	1995.2
163.07559	10293.5
163.11206	10981.9
165.0549	10077.9
165.07028	5996.3
165.09132	16955.1
165.12759	5611.1
166.09441	2143.9
167.07062	7837.7
167.0858	37869.9
167.10692	4099.7
169.06502	4620.0
169.08617	2347.9
169.10146	38425.6
169.80032	1709.9
170.10435	1981.7
171.08067	13385.5
171.11708	26836.3
173.05983	8770.2
173.09653	22876.2
173.13263	20275.7
174.09998	2447.5
175.03888	4032.7
175.07568	18201.6
175.11212	30565.0
175.14877	4161.9
177.05487	113709.9
177.09125	36388.5
178.05818	8534.3
178.09419	3102.2
179.07051	4324.7
179.08588	18211.8
179.10692	3447.8
181.06514	4856.6
181.10143	31769.9
182.10518	2585.3
183.0806	19028.2
183.10201	14930.9
183.11699	20179.2
185.05981	5598.9
185.09642	12624.0
185.12527	3524.1
185.13283	44916.4
186.1416	3169.7
187.07521	9893.7
187.11194	5402.8
187.14845	37278.0
188.15155	2912.4
189.05502	3981.2
189.09119	7295.7
189.12758	4550.5
189.16451	2999.3
191.07054	14012.5
191.08583	8549.8
191.10687	32754.0
193.08627	36233.3
193.10114	18138.3
193.12256	41883.0
193.13121	2594.4
194.08974	4214.2
194.1256	2501.0
195.08072	13239.5
195.10193	37348.6
195.11664	21130.0
196.12012	2073.3
197.06013	4923.9
197.09633	12812.0
197.13278	14540.1
197.79834	1914.5
199.07545	9158.2
199.11223	8754.3
199.14816	6727.4
200.11545	2252.3
201.09128	19836.3
201.12775	11290.5
201.16403	39184.3
202.16725	4835.7
203.0701	2585.0
203.08574	3791.4
203.10635	3445.6
203.14336	5748.6
205.08662	3953.5
205.1017	13464.7
205.12163	2410.4
206.10909	1981.4
206.47034	1855.5
207.0807	5844.7
207.10201	3442.9
207.11707	19343.3
209.08066	2065.0
209.09662	11786.1
209.11777	12609.9
209.13272	18453.4
210.13689	1851.0
211.07555	12892.6
211.09697	15155.0
211.11235	12479.5
211.13318	11298.5
211.14832	33024.9
212.15132	3513.7
213.09128	9781.9
213.11255	12745.8
213.12793	6412.2
213.16406	17951.7
215.0862	2140.9
215.10704	7776.5
215.1434	2235.3
217.08655	4636.7
217.10135	8068.5
217.12271	5775.2
219.10211	35847.3
219.11751	15393.0
219.13866	2544.2
220.10551	3128.7
221.09613	8904.6
221.11748	5204.1
221.13295	12670.9
221.83885	1769.5
223.07578	5523.6
223.1124	11895.9
223.14874	10172.7
225.09138	10574.9
225.12801	9095.5
225.16418	14921.7
227.07086	1847.9
227.10701	9203.1
227.14323	6544.2
227.17953	5416.5
229.12291	6034.6
229.15915	20006.1
231.1172	8242.3
231.17503	5282.8
233.09692	4472.1
233.11884	3191.8
233.13293	11704.6
235.07516	2025.9
235.09683	6176.7
235.1122	7815.4
235.13341	16083.9
235.14807	19763.2
236.11607	2355.1
236.15228	3005.4
237.09166	7837.3
237.11256	29541.1
237.12762	13126.8
237.1512	2314.9
237.16422	22888.0
238.11554	2212.3
239.10686	12918.0
239.12881	1931.2
239.1433	5602.7
239.17963	2490.7
241.10173	2242.7
241.12256	8995.1
241.15892	4900.4
243.1172	5009.4
243.13898	4262.5
243.17497	3225.3
244.12424	2426.7
245.09665	3212.8
245.11778	7048.4
245.13286	9490.9
245.15353	2791.7
247.11223	4487.4
247.1342	2714.4
247.14868	9811.7
249.09116	4535.9
249.12746	7094.1
249.16438	14739.7
251.10712	8617.9
251.14372	10196.7
251.17976	23255.8
252.1846	2494.4
253.08615	3235.6
253.12292	7816.2
253.15912	28946.0
253.19536	3341.4
254.16261	5203.0
255.10307	2210.1
255.13791	4105.4
255.17484	11740.6
257.09619	2497.5
257.11765	3620.5
257.13281	6933.6
259.11172	2466.8
259.13385	3642.3
259.14844	6185.4
260.11951	2343.1
261.11255	6411.5
261.12802	7421.4
261.1507	3310.6
261.1636	11424.1
263.10657	5169.9
263.12823	18212.9
263.1434	16524.9
263.17996	8292.2
264.14578	2520.0
265.12305	5170.1
265.1449	2242.0
265.15909	8557.8
265.19611	3519.1
267.10132	2317.4
267.17496	4760.1
269.11774	5651.9
269.13245	3022.5
269.15372	5712.9
271.134	4695.2
271.14774	3186.6
271.16989	35944.9
272.17349	3073.4
273.12671	4175.0
273.16397	9571.4
273.18567	2320.5
275.10751	4571.8
275.12799	4870.6
275.14386	7191.5
275.1799	7678.1
277.12216	4012.6
277.14508	3212.1
277.15939	16060.5
277.19525	5970.0
279.10184	2504.9
279.13849	6209.0
279.17502	28107.3
279.21106	2460.4
280.17786	3207.6
281.13864	33051.9
281.15421	34850.7
281.18964	3614.2
282.14246	3964.2
282.15784	6545.5
283.13342	3383.5
283.16931	3992.7
284.15427	2168.5
285.11295	2148.4
285.16354	4256.1
287.12823	18447.0
287.14362	4903.0
287.17963	6200.1
288.13177	4010.6
289.12222	3372.9
289.14484	10768.5
289.15857	4122.3
289.19534	6359.9
291.13834	3955.0
291.17496	6144.6
291.21082	2618.2
292.1803	2446.9
293.11758	3081.6
293.15396	2495.0
293.18994	10687.2
295.17007	12072.1
295.20541	3133.9
297.14896	8043.7
297.18582	15170.1
299.12787	5220.1
299.14529	2213.6
299.16455	11297.1
299.1799	4228.8
301.15909	3448.8
301.19595	3789.9
301.85461	2149.5
303.12225	4864.4
303.13846	4224.4
303.17529	4435.6
303.21091	6138.4
305.1391	3022.3
305.15405	14648.8
305.19034	3792.9
307.1355	3072.4
307.15417	19943.0
307.17038	4259.0
307.20636	10132.9
308.15744	2281.0
309.14899	3515.6
311.18039	5068.3
311.20053	2893.0
313.14319	2949.1
313.16003	2224.6
313.19583	13740.4
314.20056	3062.7
315.12335	9979.2
315.13947	3107.2
315.15768	2832.9
315.17557	3697.3
315.21143	8647.4
317.15408	4676.7
317.19086	2908.3
319.16913	6566.4
319.20575	2636.5
321.13385	7423.8
321.15067	3363.2
321.18549	18551.1
321.2222	2936.9
322.18851	3706.9
323.12885	2444.1
323.16461	11812.0
323.1814	2582.8
323.20035	3118.2
325.14386	3515.1
327.15866	3513.3
327.21158	4426.4
329.15494	3660.3
329.1915	3181.4
329.22678	3563.2
331.11737	4337.3
331.17004	4347.4
331.2056	8755.7
332.12186	6832.4
332.21198	3017.7
333.13486	19472.7
333.15213	3552.0
333.18655	4313.7
333.22141	4512.5
337.19681	3478.0
339.17657	3901.9
339.19534	27013.6
339.21228	2168.5
340.19904	5590.9
341.13931	2393.3
341.17474	5529.6
341.19128	7101.6
343.1893	2488.4
345.22394	2908.4
347.16449	4748.1
347.20038	3385.9
349.17993	2717.5
349.21616	3130.9
351.14407	28263.8
351.16125	1396.1
351.19473	3652.3
352.14801	3207.5
355.20624	6365.9
357.18604	4583.0
357.22299	4132.0
359.20218	19644.8
360.20432	4045.4
365.21082	3382.2
365.24829	4686.1
369.18613	2881.6
369.20499	2435.9
371.23877	4362.9
373.21722	4200.8
375.15973	5220.1
375.23303	5572.9
377.2113	15974.8
378.21561	4695.8
383.20178	3539.5
383.22229	3976.1
385.21747	2760.9
389.17465	4059.2
391.22781	2341.5
391.26242	2970.8
393.16992	2307.1
393.20618	2643.6
393.24277	3266.2
395.22202	26500.8
396.22598	3665.3
399.23288	4677.2
401.21301	4100.2
401.2486	2798.4
411.25415	2318.7
417.24271	6035.4
419.22134	4513.7
419.26025	3138.0
421.23755	2701.8
426.28708	2046.2
427.22858	4193.0
435.25436	5148.5
443.29633	2758.5
445.23965	3307.5
447.2543	2852.7
451.26489	12405.5
453.2717	2332.7
453.2778	2416.3
454.28412	2162.4
463.24829	6358.1
463.28455	12419.1
464.28778	2912.1
469.27557	16275.1
471.28964	13479.8
472.29504	2431.2
479.25845	9640.0
480.26105	2615.2
481.26202	3726.4
481.29526	38609.2
482.29892	6649.7
487.28583	11572.0
488.28833	2240.0
489.30023	14806.5
490.30569	4545.9
497.26959	21339.2
498.27328	6560.9
505.29739	5100.1
507.31073	11270.2
515.28052	20089.5
516.28296	2969.1
523.30817	2043.5
526.33258	2215.9
533.29077	33472.0
534.29425	13333.6
536.61517	2021.8
551.30048	33817.2
552.30658	8799.1
553.40088	2466.0
569.3114	28906.7
570.31702	9341.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004O7
PEPMASS=569.311414
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 142.0424) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004O7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004O7
SCANS=3972
ADDUCT=[M+H]+
EXACTMASS=568.304113830865
FORMULA=N/A
SPLASH=splash10-0f7a-0963210000-a2d13c5e36af945b0a76
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.13326	2652.6
103.05431	5965.0
105.03366	4675.3
105.07004	91403.3
106.07325	6259.1
107.04929	50075.4
107.08566	74257.5
108.05257	5498.8
108.08904	3057.7
109.06504	17229.3
109.10133	40648.6
111.04423	7726.7
111.08053	11052.7
113.0598	68482.5
115.03912	3050.5
115.05428	10965.8
116.06236	3470.9
116.33546	2789.1
117.07001	151154.5
117.07427	4832.5
118.07332	9203.2
119.02454	2742.7
119.04916	9085.5
119.08573	68000.9
121.02811	2826.6
121.06495	25252.9
121.10127	41609.5
122.1048	4448.0
123.04414	45477.3
123.08062	37004.5
123.11694	12859.3
125.02355	16021.0
125.05988	21842.3
125.09628	8671.6
128.06226	12272.6
129.07001	99976.9
130.07329	4632.1
131.04927	26779.1
131.08571	107353.1
131.09065	3408.3
132.05255	4171.8
132.08885	4823.2
133.06491	92224.1
133.10129	64084.1
134.10451	7670.3
135.04414	7085.7
135.08055	15075.1
135.11691	37797.8
137.0598	27682.0
137.09619	7966.2
139.03906	71614.6
139.07533	15725.8
139.11185	4886.5
141.01833	33396.9
141.05476	88443.1
141.0699	39459.0
141.09097	3238.9
142.0583	7543.0
142.07318	4446.0
142.07819	4774.3
143.04932	4663.6
143.08574	65560.5
143.09126	1784.9
144.08907	7572.1
145.06497	33412.5
145.10135	101207.5
146.10466	6125.5
147.08052	49370.1
147.11693	75705.7
148.08365	3972.2
148.12025	3312.8
149.05992	29891.4
149.09627	49848.5
149.13226	17233.2
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152.07961	3611.6
153.05457	4902.6
153.0704	14804.4
154.07858	3301.0
155.04936	3956.0
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155.08571	66035.7
156.08905	8261.2
157.06514	35446.8
157.10141	48932.9
159.04404	5146.0
159.08084	35589.2
159.11707	82911.6
160.12015	4679.5
161.05977	19475.8
161.09619	8966.3
161.13281	38746.3
163.07545	13141.0
163.11206	20309.3
165.05489	20878.8
165.07013	7230.4
165.09129	37963.0
165.12762	9654.8
166.07799	5293.4
166.09453	4526.1
167.0706	27412.1
167.08578	73966.1
167.10687	12850.6
168.07373	5918.5
168.08914	3324.0
168.1104	4218.3
169.06503	7258.9
169.08624	3795.7
169.10153	66797.6
170.10442	4314.8
171.08049	24669.2
171.117	35345.0
173.06018	17038.2
173.0963	49378.5
173.13272	36733.4
174.09967	4721.2
175.03917	7371.4
175.07558	36294.0
175.11192	38097.1
175.14832	13043.7
176.07912	3086.9
177.04659	5679.5
177.05479	228261.0
177.0627	6117.3
177.0912	74710.5
177.12756	8948.2
178.05812	16335.6
178.09415	5366.0
179.07039	8166.1
179.08571	35506.0
179.1067	9242.7
181.06456	7822.6
181.08597	6149.0
181.10144	61623.7
182.09003	3870.1
182.10474	7487.8
183.06566	6114.8
183.08092	31692.9
183.10182	31117.8
183.11694	38697.5
184.06857	3442.7
184.12039	4688.2
185.05998	11054.4
185.09625	19282.0
185.13268	63758.0
186.13521	4942.0
186.1409	3155.7
187.07576	18340.0
187.11186	12049.0
187.14838	46740.6
189.09113	13638.7
189.12738	9223.7
189.16385	5272.9
191.07043	24505.6
191.08583	12273.9
191.1068	64669.7
192.11005	6212.5
193.08621	103786.1
193.10072	34773.0
193.12241	63859.8
194.08936	28031.7
195.08122	17885.4
195.08827	3244.3
195.09251	5190.5
195.10187	61337.4
195.11667	39559.2
197.05945	6254.9
197.09608	35785.2
197.13268	27510.6
199.0752	15189.9
199.11188	21226.1
199.14847	21006.9
200.15141	3305.7
201.05493	4341.8
201.09122	22336.4
201.12744	29330.0
201.16391	69557.5
202.16786	4597.5
203.07004	5916.4
203.08542	8918.8
203.10667	6363.8
203.14366	6027.8
205.08638	8762.7
205.10139	24593.3
205.12221	3890.4
206.10847	3881.7
207.08064	13375.6
207.10165	6906.6
207.11722	31908.2
209.09624	36209.8
209.11748	25223.6
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210.09969	4831.5
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211.07547	15845.0
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211.11194	24813.6
211.1333	21153.0
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212.10011	8353.4
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213.09129	21505.1
213.10106	3002.5
213.10283	3568.1
213.1122	21684.7
213.12749	12568.2
213.16399	29926.5
214.09424	3624.1
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217.12279	16345.2
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220.1049	4511.2
220.12041	4457.4
221.08168	6035.7
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221.11719	10510.3
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223.14822	20953.8
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227.1787	4853.2
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229.12241	8476.9
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230.10951	3749.6
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233.133	29382.0
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235.07549	4211.0
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237.11237	41474.2
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238.11549	5320.3
238.16844	5381.4
239.10747	18886.1
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239.14326	13434.1
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241.10153	4592.0
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241.15913	5872.8
243.10231	5421.9
243.11717	11041.2
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255.10196	8200.8
255.13786	7655.6
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263.10684	13228.1
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263.17917	17943.3
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463.24902	7828.6
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477.08365	4064.1
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488.2886	8340.0
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497.26959	38905.4
498.27328	9219.3
503.06055	9877.0
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506.29901	5861.6
507.08932	3800.0
507.31189	20219.2
508.31323	6982.3
515.27991	43660.2
516.28113	14373.1
517.0777	5157.7
520.08948	5793.5
525.32196	4704.0
533.29022	81184.5
534.29462	18896.7
535.08771	226574.5
535.1311	6091.0
551.30078	107561.2
552.11383	5153.5
552.30499	22241.4
553.09821	248427.0
553.3811	3902.2
568.29462	3999.5
569.31183	80147.8
570.31519	13494.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004O8
PEPMASS=569.327852
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 142.0589) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004O8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004O8
SCANS=3973
ADDUCT=[M+H]+
EXACTMASS=568.32055211
FORMULA=N/A
SPLASH=splash10-01b9-0577390000-befb30409ba05dd3910e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.0285	344.0
85.0725	88.0
85.14587	24.0
91.05294	200.0
95.04829	220.0
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96.43439	20.0
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100.36861	20.0
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105.06711	500.0
107.08525	308.0
109.0637	180.0
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118.42744	20.0
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122.06057	88.0
123.07838	684.0
125.02029	180.0
125.05916	212.0
125.09093	212.0
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127.09616	168.0
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133.09814	196.0
135.07103	140.0
137.05379	188.0
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1934.84656	88.0
1936.63098	20.0
1986.95447	64.0
END IONS

BEGIN IONS
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PEPMASS=569.347098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 142.0781; sirius atomic difference: 11C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004O9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004O9
SCANS=3974
ADDUCT=[M+H]+
EXACTMASS=568.339797533104
FORMULA=N/A
SPLASH=splash10-01t9-0951110000-629b440b19e4f22b0b7f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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125.05977	138326.5
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219.13789	5828.5
221.11679	3909.7
221.13255	15442.2
222.14073	3955.9
223.09645	2496.0
223.11201	6726.6
223.14853	41253.9
223.1693	2594.1
224.12012	3145.7
224.15271	3684.5
225.1277	17896.5
225.14879	5002.6
225.16418	24500.4
226.13313	2564.0
227.09169	19161.4
227.14308	25644.1
227.17963	15180.1
229.12263	6107.1
229.15862	7602.7
231.138	7662.8
231.17456	8530.4
233.13225	8094.0
233.15317	5109.7
235.11253	2491.4
235.13284	2928.8
235.13739	2734.1
235.14848	24278.1
235.16913	4631.9
236.15384	3951.0
237.1124	6085.0
237.12778	6493.2
237.16386	30830.0
238.13177	2895.7
239.09122	10273.4
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240.18288	5326.5
241.15887	15073.5
241.19507	13452.3
243.13817	3606.2
243.1747	5228.3
245.13292	5615.4
245.19051	4403.6
246.14008	3975.9
247.14812	25882.6
248.155	3724.8
249.1124	6480.9
249.12779	8500.8
249.16368	25637.1
250.16759	3390.7
251.12782	16166.9
251.14308	22562.2
251.17953	21905.8
252.14769	3239.4
253.14537	5411.5
253.15875	20701.6
253.19505	12337.7
255.13785	3524.3
255.17459	12729.8
257.15347	7974.6
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259.13397	5617.3
259.14822	10423.7
259.16928	4700.3
261.11212	3664.2
261.12735	3423.4
261.15067	4320.9
261.16394	17237.1
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263.14304	18249.9
263.16568	3787.2
263.17883	11741.8
265.15909	26743.8
265.19537	5280.1
266.19864	2901.8
267.17392	16171.7
269.13898	14789.1
269.15262	4023.1
269.19003	20967.8
271.1694	3368.3
271.20551	27650.9
272.15619	2930.2
272.20911	3806.7
273.11368	3456.8
273.16373	5670.0
273.18579	3337.6
275.14325	6024.3
275.17868	17041.8
276.15167	3671.4
277.15921	19014.4
277.19455	12593.8
278.16534	3305.8
279.17438	15483.9
279.21066	5895.5
280.18088	2765.6
281.13901	3179.3
281.15372	7283.7
281.19006	7523.6
283.16895	8300.4
285.16367	5481.8
285.18503	8434.5
287.17932	7102.0
287.20035	5443.1
289.16006	5692.1
289.1806	3795.2
289.1947	18264.9
290.20007	3785.1
291.17422	8267.2
291.211	13439.1
293.15335	3152.3
293.18997	9946.0
293.22601	8707.5
294.23318	3496.5
295.16928	10551.2
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297.18494	9671.6
297.2215	11821.7
299.17984	4902.8
299.19916	3457.0
301.1955	8440.4
303.17484	8145.9
305.1394	3025.9
305.1904	12476.2
305.22766	5793.1
307.16946	2767.2
307.20593	12309.8
309.18536	7657.5
309.22144	7521.2
311.2002	6508.2
311.23651	3101.0
313.18018	9117.2
315.19504	3352.3
315.21136	10566.7
316.21542	3418.3
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317.2262	8973.0
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319.2063	20674.8
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320.20941	3592.4
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321.22067	6539.7
323.16306	3563.6
323.23743	3310.7
324.06314	2698.6
327.19562	3411.7
327.23233	4737.7
329.1907	4419.1
331.20569	6713.8
333.16766	3360.8
333.18503	5935.6
333.22174	16115.8
334.228	3086.0
335.20093	5828.5
335.23715	11859.2
337.21564	5797.3
339.19614	7263.8
340.20309	3299.6
341.2103	5172.6
343.242	8007.2
345.25732	5662.5
347.20132	3770.7
347.23734	10724.7
349.21637	6233.4
349.2522	3718.0
351.23193	6908.4
353.21036	6593.3
353.2478	7372.6
361.25336	18419.6
362.25571	4066.9
363.26749	6946.9
365.211	8151.4
365.24768	7964.1
367.22665	7493.7
367.26404	3069.5
369.2413	3093.1
371.23798	3486.4
371.71118	2681.2
373.18036	2789.3
373.25351	18108.8
374.25696	5142.8
379.19122	4201.1
379.26279	11771.5
385.23553	3821.8
385.27359	3737.7
387.26947	6184.8
389.2475	5843.6
391.26346	44235.0
392.26715	7599.4
393.2789	6024.2
395.29544	5444.8
397.23816	5471.3
399.25223	4864.2
400.36899	5933.5
402.38443	3594.2
405.27887	8360.5
414.38452	4706.5
417.28009	4681.3
419.25858	3223.1
419.2948	4924.5
421.27386	8185.6
422.2778	3347.3
423.29022	26951.7
424.2933	9441.9
425.28436	5636.3
437.30548	4416.6
443.26254	2942.8
443.29474	12541.7
444.29871	4312.5
449.30554	11684.9
461.30502	9709.9
462.3071	4699.0
463.28397	4731.8
465.26331	4878.1
467.31625	3396.3
469.27344	4216.2
475.32037	20462.6
487.28494	4295.7
493.29782	4398.0
493.33127	83917.8
494.33459	23810.0
505.29645	3659.2
507.34549	7973.8
511.30612	4632.2
519.30945	12230.2
520.315	4399.9
525.35748	125054.6
526.36053	31147.7
537.32184	26196.9
538.32288	3999.8
540.4519	7280.1
551.33557	5252.8
568.487	4742.2
569.34808	52022.4
569.48767	5303.3
570.35114	13557.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OA
PEPMASS=569.347775
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 142.0788; sirius atomic difference: 11C, 10H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OA
SCANS=3975
ADDUCT=[M+H]+
EXACTMASS=568.34047536952
FORMULA=N/A
SPLASH=splash10-066r-0941000000-c3a94962b3b7734fd90e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05434	4596.6
105.07001	65090.9
106.07336	3800.1
107.04929	22078.4
107.08566	28282.8
109.06484	11762.2
109.10127	3874.6
111.04396	2733.9
111.08058	10880.8
113.05973	11378.7
115.05427	5449.3
115.07162	2690.2
115.07547	36023.0
116.0621	3223.4
117.06999	44888.9
118.07295	3165.2
118.94778	1716.4
119.04932	3697.4
119.08565	64452.6
121.06071	2474.7
121.06489	38312.9
121.10126	27271.1
122.10454	1855.5
123.04379	2343.5
123.08053	22724.4
123.11693	2633.3
125.05978	6084.8
125.09623	2317.8
126.55709	1742.0
127.07554	3705.8
128.06201	6592.6
128.1068	2119.4
129.06998	47729.2
131.04906	4101.2
131.08569	89834.6
131.33008	1795.8
132.0889	5253.1
133.01187	1591.3
133.06491	15137.8
133.10126	31808.8
134.10442	2056.5
135.08052	22752.6
135.11688	7061.6
137.05984	3828.1
137.09622	9904.0
139.07542	6581.3
141.06995	22446.2
141.09084	2745.2
142.07768	2284.1
142.30612	1756.9
143.06995	2343.3
143.08574	38309.9
144.089	3537.4
145.06487	10734.0
145.10127	40957.5
145.11012	2090.0
146.10443	2518.0
147.08058	30669.6
147.11693	16598.1
148.08395	1921.8
149.05983	2540.9
149.09627	30227.7
149.1321	1620.2
150.09961	1775.6
151.07568	9061.3
151.11208	2898.7
153.06999	4995.3
154.07814	2101.8
155.07011	1879.0
155.08577	31676.4
156.08876	2809.5
157.06476	7213.9
157.10141	39856.6
158.1049	2237.7
159.0806	13430.3
159.11705	21802.2
160.12	2475.3
161.09622	17351.6
161.1324	3217.8
163.07555	2981.4
163.1118	9305.4
163.14839	1905.6
165.07004	5813.0
165.09145	12903.2
166.07819	1899.9
167.08574	20950.4
167.10686	43524.1
167.15089	1703.0
168.11035	1962.2
169.10132	43010.2
171.08076	13763.9
171.11699	29712.1
172.12056	3095.5
173.09625	18924.2
173.13281	9057.1
174.09935	2111.7
175.07576	3794.7
175.11198	11414.8
177.09114	8484.0
178.09431	1658.6
179.08586	12677.6
179.09235	2255.6
179.10683	5773.3
180.0938	2934.3
181.10141	32196.1
183.08061	8225.8
183.10185	1889.9
183.11691	24187.9
184.12009	2271.7
185.09624	15375.6
185.13269	18345.6
187.11182	16898.9
187.14839	2576.2
189.09105	5914.4
189.12724	6567.3
191.08533	5755.6
191.1066	8463.6
192.0929	2827.3
193.10129	20235.8
193.12241	3662.7
195.08025	2701.0
195.117	35389.0
197.09631	11362.4
197.13269	19861.4
198.13518	1816.8
199.11201	18488.0
199.14819	7525.2
200.72247	1749.5
201.09108	3434.0
201.12764	9866.1
201.16373	1690.4
203.08559	2764.1
203.1067	6640.2
203.14299	3040.1
205.10127	15438.9
205.12222	5297.5
206.10904	2208.5
207.07999	2787.2
207.1022	2310.6
207.11719	20513.6
209.09631	5630.2
209.13258	30947.1
210.13602	2384.6
211.11206	15008.5
211.14856	15653.8
212.15189	2180.4
213.12755	17757.6
213.16391	3433.7
214.13135	2796.0
215.10677	5925.2
215.14316	11302.4
216.14696	1920.1
217.10165	5460.2
217.1227	6043.5
218.10893	1741.3
219.11719	21556.4
221.09621	3015.5
221.133	21539.1
222.14072	2297.5
223.11189	6308.1
223.14839	14943.1
224.15379	2332.8
225.12766	13495.0
225.16438	2216.1
225.78322	1719.3
227.10699	5758.0
227.14323	9034.6
229.12271	12682.1
229.15862	4956.6
231.11716	8801.6
231.13811	10783.0
232.12354	2258.3
233.09685	1761.2
233.13304	18844.5
234.13583	1938.6
235.11186	7851.5
235.14841	17622.2
237.12762	20622.0
237.16437	8114.4
239.10721	2341.4
239.14307	16703.7
239.17888	2131.4
241.12282	4689.1
241.15892	6655.0
243.11673	5432.0
243.13805	7578.6
245.13264	13880.3
245.15367	6218.5
246.86462	1810.3
247.11221	2561.0
247.14853	19589.6
248.15259	2514.4
249.12711	9249.4
249.16348	5704.4
251.1434	12622.3
251.18039	2395.1
253.12228	6081.5
253.15874	8069.8
255.11708	3196.3
255.13805	18407.8
255.17404	2978.9
256.12534	2248.5
256.14261	1754.1
257.13324	11413.4
257.15384	18312.2
258.14072	2959.4
259.11234	1793.6
259.13544	2070.8
259.14844	9526.3
259.16986	3916.1
261.12775	4123.7
261.16431	9885.3
262.16763	1875.4
263.14337	9002.7
263.17944	5038.2
264.14786	1924.0
265.12234	2739.5
265.15912	19761.6
267.13858	6758.4
267.17377	2417.0
269.133	2729.5
269.15311	3730.9
270.1586	2154.2
271.13452	2841.1
271.14774	8746.9
271.16925	6365.0
272.15573	1769.5
273.1499	3283.9
273.16376	12093.9
273.17697	2469.1
274.1676	2538.4
275.14331	5588.1
275.16562	2107.3
275.17978	5897.8
277.15936	8323.0
277.19498	2688.5
279.13846	3676.2
279.17429	5644.1
281.15424	11182.5
281.19031	2559.0
283.14792	4644.8
283.16943	14093.9
285.16367	9197.2
285.18597	3272.6
286.18701	1801.0
287.14337	3050.0
287.17947	5267.2
289.15881	7608.7
289.19519	3277.9
291.13751	2126.4
291.17422	4516.1
293.15375	7373.5
293.1897	2321.0
295.1485	4038.4
295.16983	5428.2
297.16357	3677.0
297.18515	4472.3
298.17197	1888.7
299.16379	5155.6
299.17957	4154.4
301.15942	2236.2
301.17984	2118.0
301.19577	2288.4
303.17508	5789.2
303.20996	2001.9
305.1535	2279.7
305.19025	6127.9
307.16971	7683.6
307.20645	3023.0
309.16428	4873.6
309.1853	4843.8
313.15851	2163.3
313.19562	7242.2
314.05878	2824.0
315.17459	4725.0
315.19327	2535.2
315.2106	2048.4
317.13861	1815.9
317.19019	5621.5
319.16971	3524.4
319.20502	2640.8
321.16528	2459.3
321.18542	5362.6
321.22153	2118.9
325.17923	4045.5
325.19653	3087.1
327.17419	4047.6
327.19415	2593.1
329.19064	5283.8
331.16986	2053.7
331.20599	8551.3
333.18457	5234.5
335.20056	5637.8
337.17844	3740.0
337.21759	2201.1
339.2114	2580.2
341.2276	3822.3
345.18454	3180.8
346.1918	2401.9
347.20166	1963.5
349.21661	10041.2
351.19553	4905.2
351.23294	2486.7
353.19034	2050.6
353.21045	2592.0
359.20221	2418.6
359.23734	3296.0
361.21719	5688.6
363.19522	2647.7
367.22726	10839.7
371.20157	2133.6
373.21689	2486.4
375.2316	2462.1
377.21048	3166.5
382.32153	2184.1
385.21683	3204.5
387.23325	4020.5
399.23077	2070.5
400.37042	2075.1
401.24933	8008.5
403.22763	3417.1
405.24106	1980.3
407.25729	1987.2
411.23209	3883.1
413.24805	2906.7
419.25867	2090.4
429.24295	2930.0
431.25793	3053.0
447.2525	3934.4
447.34811	2007.1
449.2684	3667.6
457.27505	2987.6
473.26718	2999.8
489.29721	1951.4
497.30472	4894.1
515.31561	17841.9
516.31805	5796.1
533.3266	23784.3
534.33014	8089.0
546.84698	2430.5
551.33624	17208.4
552.33917	2571.4
569.34723	2622.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OB
PEPMASS=569.384299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 142.1153; sirius atomic difference: 12C, 14H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OB
SCANS=3976
ADDUCT=[M+H]+
EXACTMASS=568.376998780382
FORMULA=N/A
SPLASH=splash10-00lu-0930000000-f5608ed9953a9015b6e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.06001	2397.9
103.0545	2093.0
104.40806	1718.6
105.04531	1626.4
105.06992	84719.5
106.07332	5538.4
107.04923	4688.8
107.08556	48764.1
108.08919	2500.8
109.06493	16303.9
109.10123	28284.6
109.1045	2363.9
110.1047	1727.4
111.04424	2182.0
111.08053	14936.9
115.0542	3259.4
117.06987	36848.2
117.07374	2877.5
117.99898	1973.0
119.08556	63524.7
119.08975	3235.5
120.08916	2150.5
121.06485	12659.7
121.10119	25372.0
123.08048	13769.7
123.11691	5624.3
125.05988	5329.4
125.09615	3707.9
127.07511	2188.5
127.11168	3740.4
128.06212	4020.4
129.06989	31314.5
130.07808	3974.4
131.04907	3812.0
131.08556	76410.3
132.08893	6327.6
133.0648	3195.3
133.10118	79165.4
134.10483	5074.6
135.08051	8256.5
135.11667	15196.1
137.09613	13475.4
139.07556	3268.4
139.28842	1709.9
141.06979	15579.1
141.09094	3653.8
142.07812	2294.2
143.08556	55111.5
144.08853	2827.3
144.09377	2283.6
145.06503	5579.7
145.10121	106764.3
146.10464	6340.1
147.08049	11173.7
147.11678	31855.9
147.12219	2216.4
149.05994	2971.4
149.0963	10203.0
149.13272	3989.7
151.07559	2037.6
151.11197	4886.9
153.09117	3060.5
153.12796	3481.5
154.0778	2676.4
155.0856	34640.5
157.1013	48141.2
159.08064	7679.1
159.11693	41524.1
160.12059	2052.4
161.09615	17274.6
161.13264	12077.4
163.0755	2453.1
163.11165	9036.8
165.09114	4935.5
165.12785	1864.9
167.08585	5790.5
168.09369	2987.1
169.10127	56013.6
170.10435	3643.6
171.08058	2446.8
171.1169	29888.4
173.09598	11463.3
173.13235	10142.7
175.11183	11893.7
175.14822	2936.9
177.0914	2798.3
177.12796	3743.6
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185.09627	5572.5
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187.112	13545.6
187.14825	6390.3
188.11961	7357.0
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219.13829	2765.6
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263.17987	3387.5
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265.19528	5059.0
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268.1788	1804.8
269.19025	5867.4
270.1937	2003.1
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277.19547	6931.2
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283.20581	4830.2
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287.17914	3300.6
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291.21088	4185.1
293.17508	4415.6
293.19095	5161.9
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329.22711	3173.1
331.24191	2061.9
335.23807	3564.3
337.21616	4963.8
339.23322	5021.1
347.23633	2167.2
353.24762	2503.3
361.25272	2458.8
381.24152	2095.7
387.25232	3854.7
389.24771	2251.3
407.25775	2507.4
417.26318	1740.6
469.34784	2179.4
487.35602	2391.4
497.13455	1673.7
497.34036	2848.3
515.35284	8520.9
516.3537	2558.5
533.36188	37325.5
534.36566	11341.2
551.37317	19275.6
552.37823	5778.7
555.94568	1963.2
569.38318	11867.8
570.38623	4832.1
583.61884	1853.8
END IONS

BEGIN IONS
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CHARGE=1
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 142.1293; sirius atomic difference: 16C, 14H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OC
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MS2_EXPLAINED_INTENSITY=N/A
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105.06999	20290.9
107.08563	18765.3
109.06486	4074.2
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119.08564	20026.9
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123.11682	3101.5
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133.0648	3540.4
133.10117	16133.2
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135.11679	9961.1
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147.08035	4491.0
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149.13243	12528.3
151.0757	2011.2
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155.0106	5273.4
155.08571	5850.2
157.1013	15308.8
159.08047	3129.6
159.11703	20803.3
161.09631	9336.3
161.13266	18135.1
163.11206	10526.3
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165.12799	2009.3
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171.0806	2943.5
171.11696	16342.4
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174.13591	3805.0
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179.10643	2060.5
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187.11157	8366.2
187.14824	22438.6
188.15166	2492.9
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193.10178	3153.1
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196.12482	1791.9
197.09579	3399.2
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209.13272	10404.6
210.13701	2403.2
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213.12796	7322.6
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215.14354	8294.8
215.17986	5876.5
217.15858	2607.6
219.11693	2251.1
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221.13264	5983.2
223.14813	12765.3
225.16412	15226.1
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227.17921	9268.0
229.12274	3278.3
229.15883	3478.9
231.13811	3689.8
233.13264	4479.6
235.14864	9372.5
237.16408	8807.4
239.14369	1811.9
239.17944	4740.8
241.15884	6736.4
241.19402	1773.0
243.17451	6568.2
245.13257	2516.7
247.14816	5562.2
249.16408	5486.0
250.17099	2163.8
251.14304	1720.5
251.17996	7926.5
253.15933	5196.8
253.19537	4861.2
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255.1745	5613.6
259.14777	3305.7
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263.17932	8323.2
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265.19534	12127.5
267.17499	4707.3
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285.185	1936.8
287.17963	3897.8
289.19495	6770.3
291.17426	2453.7
291.21069	8882.1
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293.22659	10363.8
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295.20493	1802.6
297.18518	2553.7
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301.1947	4865.6
305.22717	2985.6
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309.2222	5735.3
315.17654	1617.7
315.21078	4152.7
316.21786	2123.6
317.22699	3066.4
319.13208	2401.0
319.20599	2685.9
319.24179	4342.2
321.22076	2168.9
321.6955	1866.1
323.79883	1774.6
327.21109	2447.2
331.24194	6632.5
333.22168	2851.7
333.25882	9829.6
335.19864	1593.4
337.21429	2031.0
341.22696	1740.4
343.24207	3842.3
345.22205	2657.3
347.23651	2364.7
347.27414	3013.2
349.25272	5010.3
350.25888	1768.9
355.24423	2548.8
357.25656	2873.8
359.2373	3319.1
363.13498	2909.6
364.13278	2305.2
365.24789	2374.7
366.10886	2919.6
369.25833	2375.3
371.2735	3659.9
373.25208	2502.5
373.29114	2163.3
375.23318	2057.2
375.26837	5186.6
377.24759	3536.2
389.24762	1813.5
389.28348	1928.2
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393.28043	2382.8
397.29053	2072.8
399.26749	2757.3
402.29047	2824.3
403.26456	1865.9
413.28394	3533.3
415.26514	1881.7
415.29889	2984.4
427.29898	2028.3
428.3046	2323.2
433.24796	3708.0
453.28067	2276.8
467.33136	2086.7
471.32477	1980.0
485.34409	2253.5
495.32596	3257.6
499.31766	1823.3
505.3815	2151.5
511.35828	1824.9
523.39343	7274.6
525.41022	1952.0
533.37622	4718.6
541.40356	2963.8
551.38818	35937.1
552.39307	11277.8
568.31689	2134.2
569.32159	5211.0
569.39917	121242.3
570.40259	36300.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OD
PEPMASS=569.434225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=52.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 142.1652; sirius atomic difference: 12C, 18H, 2N, -3O; buddy atomic difference: 17C, 18H, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OD
SCANS=3978
ADDUCT=[M+H]+
EXACTMASS=568.4269249
FORMULA=N/A
SPLASH=splash10-0089-1931010000-4bd4aab8daf91a9c0646
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03623	35.0
81.06861	222.0
82.07285	38.0
83.08382	28.0
85.06445	24.0
86.06004	35.0
91.05577	100.0
93.06676	92.0
95.04666	67.0
95.08493	65.0
105.06929	120.0
107.08566	141.0
109.0994	287.0
117.06892	59.0
119.08603	211.0
119.13173	13.0
120.08707	29.0
121.10033	90.0
122.10281	20.0
123.11591	232.0
124.58192	46.0
128.06448	103.0
129.06731	65.0
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130.07687	33.0
133.0995	238.0
134.105	29.0
135.11826	67.0
137.08534	35.0
137.13043	42.0
139.08269	15.0
139.11183	106.0
139.18088	56.0
140.11472	62.0
142.07324	57.0
143.08681	160.0
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143.32747	16.0
143.52437	24.0
144.08984	74.0
145.10072	342.0
146.10516	52.0
147.07793	29.0
147.11565	216.0
149.0974	34.0
149.13142	57.0
151.1046	43.0
153.12508	37.0
155.11124	31.0
155.14365	34.0
156.09145	103.0
157.10197	119.0
159.11522	125.0
160.12007	30.0
161.09688	27.0
161.13058	51.0
163.05186	30.0
165.06801	102.0
166.07442	61.0
167.07999	36.0
168.08681	29.0
169.09857	222.0
170.10315	61.0
171.11455	82.0
172.12988	25.0
173.10892	29.0
173.13312	218.0
174.10471	37.0
175.14598	79.0
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177.15854	36.0
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180.09517	51.0
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184.12399	65.0
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552.50049	24.0
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567.34515	30.0
567.42371	53.0
567.52655	42.0
567.56836	65.0
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568.56476	42.0
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569.27496	15.0
569.35583	27.0
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570.42731	88.0
570.48474	43.0
571.43329	49.0
572.52539	32.0
573.30432	19.0
575.15216	11.0
575.59613	18.0
577.0592	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OE
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 144.0733) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OE
SCANS=3979
ADDUCT=[M+H]+
EXACTMASS=570.334954638672
FORMULA=N/A
SPLASH=splash10-00di-1875390000-f2fa26e7d8c41f8c36b8
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.06945	477.8
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59.07136	7.6
69.06792	55.1
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147.07866	83.5
147.1169	385.5
149.06149	264.6
155.10626	293.1
156.10173	156.4
157.10146	214.6
157.41042	21.0
158.10056	113.4
159.05754	57.3
159.07495	6.3
159.11536	364.1
161.09473	255.7
162.10223	133.6
163.11171	63.4
166.07648	102.4
167.1059	300.1
167.15265	10.0
169.11292	216.0
170.10922	57.3
171.11768	507.7
173.09499	255.2
173.13161	37.0
175.07469	144.8
175.11211	78.5
177.12727	49.2
179.0685	226.5
181.05101	255.2
181.12311	408.0
183.11606	126.8
183.28459	26.2
183.66586	27.3
184.1001	103.5
185.11781	114.9
187.07687	124.1
189.08939	87.5
191.13965	448.8
191.2782	13.1
192.2299	32.8
193.12338	58.6
195.09933	108.5
195.11714	230.3
196.06635	172.8
197.13373	62.7
199.1454	98.7
200.15096	251.6
201.1244	66.9
203.18219	137.6
205.15649	177.4
207.14017	74.9
210.11925	155.6
211.11264	82.5
211.14691	654.5
212.15094	132.2
215.14218	197.6
217.16151	138.2
220.1232	142.8
222.13791	96.6
223.14662	83.0
224.10997	83.0
224.14636	48.8
225.16719	225.1
227.10646	307.3
227.14415	122.6
229.15839	370.0
230.15744	54.7
231.11966	54.9
232.1248	191.1
233.11839	120.6
234.12285	171.9
235.12802	167.1
235.1514	140.2
236.11174	24.2
237.08484	161.0
237.16536	312.9
238.1635	239.1
240.18141	184.4
240.57625	18.2
241.12527	42.0
241.16226	51.3
243.13202	65.2
245.13374	306.4
247.34332	208.0
249.16116	127.4
250.17134	12.0
251.12827	133.3
251.17267	13.3
252.10979	41.1
253.15921	76.0
254.1658	62.2
255.17836	204.1
256.17615	53.6
261.32962	34.8
263.14413	55.5
264.18472	79.9
265.15356	115.9
267.13666	17.8
269.14996	64.0
270.15439	226.9
273.129	162.2
275.17621	41.3
276.09903	53.2
276.17972	73.1
277.19257	181.5
279.13437	111.0
279.17435	228.1
280.18484	101.3
283.22372	160.5
284.1517	60.8
289.16077	161.0
289.23114	93.8
291.13684	43.1
292.11124	41.9
296.21133	17.1
297.16254	33.6
297.57126	41.3
298.27899	126.9
299.16333	185.2
301.19452	98.4
302.21011	39.0
303.17581	143.6
303.20892	66.5
307.13077	207.0
307.16571	39.7
309.22318	71.3
310.16949	52.7
311.17465	72.7
313.12631	34.2
313.15091	41.4
313.19479	96.0
314.16815	50.7
315.13568	61.8
315.21362	265.2
316.13934	97.3
317.19788	35.0
318.1579	115.0
319.15244	77.1
319.20267	150.1
320.17001	211.4
320.21347	67.4
321.20868	97.2
323.16415	177.4
324.15408	103.7
325.19574	164.5
326.15948	156.4
327.16956	152.1
327.21439	42.1
329.14783	27.8
331.1712	147.3
331.20709	159.4
332.16867	34.7
333.1944	40.1
334.21982	159.3
335.16489	165.2
336.22192	255.0
337.21338	240.3
338.19766	80.2
340.21155	67.8
342.16232	117.4
342.17938	149.0
343.1705	112.5
344.21375	140.0
345.18228	255.7
346.21765	68.6
349.15698	41.0
355.16483	139.6
359.19778	103.0
360.17059	32.2
361.24612	41.3
365.1535	42.0
366.17288	60.2
368.16959	261.4
369.21912	87.0
369.26907	80.0
371.1994	145.1
371.22937	131.1
373.21313	66.1
374.3006	93.0
379.19421	29.6
383.19827	214.2
383.27536	43.9
385.2374	64.2
392.45459	46.5
395.19424	139.5
396.19565	118.8
397.21698	17.1
397.25336	125.3
399.19339	92.2
400.43701	14.1
401.276	55.4
404.22971	188.0
406.14111	141.1
410.2168	111.3
413.21344	38.5
413.25317	74.1
415.22296	126.2
416.26968	318.9
420.25009	95.7
422.25809	135.0
423.22849	252.0
426.24902	39.0
431.22293	72.7
432.22458	112.0
433.2515	50.0
433.38809	51.1
434.28641	99.8
435.23535	117.8
440.22394	260.0
443.21039	30.7
443.27536	27.4
445.26776	78.7
448.34583	93.1
452.26944	60.8
453.23718	136.4
460.28488	40.4
461.24719	21.7
462.25412	87.8
463.27185	41.0
469.27612	61.4
472.30737	146.6
473.26178	48.9
473.36557	79.6
481.21628	105.3
486.42657	13.6
491.32538	277.0
492.33871	57.5
492.40015	108.6
494.28433	100.6
495.24124	76.0
496.28961	32.8
497.26761	52.0
498.2695	30.0
502.29001	23.6
507.2821	53.0
507.3298	153.5
508.3338	111.4
509.10983	96.0
510.34253	57.5
513.07031	68.6
513.28961	27.0
515.30829	67.0
517.30988	320.3
518.30902	77.9
519.32971	55.5
525.44556	39.2
527.04987	155.4
527.35571	71.1
528.35004	399.3
530.30267	58.3
534.32458	136.3
535.31976	238.7
536.31921	186.3
537.33209	34.0
539.30914	18.0
543.34521	265.8
544.29968	203.2
544.34711	150.5
548.31952	66.4
553.33295	880.8
554.33539	428.8
554.52094	18.0
555.3418	172.9
571.23181	23.0
571.26379	133.9
571.34332	1897.7
571.48987	63.0
571.96289	14.3
572.22913	171.3
572.35095	763.4
572.41455	110.2
572.4787	147.1
572.50525	155.3
573.10236	33.4
573.1908	61.0
573.24243	179.2
573.34015	183.3
573.50287	54.2
574.27954	1565.3
574.34332	120.8
574.48541	107.0
575.13538	192.0
575.18304	84.2
575.28271	967.9
632.85907	23.6
873.56586	30.2
882.15137	61.2
2214.16504	40.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OF
PEPMASS=571.342621
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 144.0736) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OF
SCANS=3980
ADDUCT=[M+H]+
EXACTMASS=570.335320849609
FORMULA=N/A
SPLASH=splash10-0fk9-1984360000-9eacd35d63ea12c70c44
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05507	310.5
56.05725	162.2
57.07067	96.3
59.05038	147.1
67.05518	330.5
69.03369	461.5
69.06921	964.3
79.05287	211.2
80.05464	201.1
81.06836	337.6
82.0723	83.4
83.04795	502.5
83.08643	469.8
85.02688	147.4
85.06409	181.7
87.04357	286.1
89.05942	418.6
89.08164	7.0
93.07027	440.7
93.23278	66.2
95.04909	235.2
95.08585	730.7
95.12033	22.0
96.08224	175.5
101.05894	64.3
103.03767	99.4
105.06897	1168.5
107.08627	1146.7
109.06304	56.3
109.10115	685.0
111.04335	118.9
113.09608	240.7
117.0677	131.0
119.08476	431.4
121.06567	517.4
121.10098	3226.6
121.34782	28.5
121.65367	45.0
122.10195	177.9
123.04449	572.5
123.07756	321.9
123.11642	533.4
124.04554	233.0
125.05839	1139.5
125.09389	238.9
125.11598	16.0
126.09032	56.0
128.06194	44.6
129.05614	120.3
131.05309	25.2
131.08492	347.4
132.08655	113.0
133.06383	113.4
133.08551	429.4
133.09886	323.0
134.10139	114.7
135.07999	341.4
135.11551	589.8
136.08266	169.7
136.11934	98.2
137.05894	155.4
139.03867	177.3
139.11229	494.3
140.11661	14.3
143.08974	30.0
143.84	63.4
145.06136	109.6
145.10078	692.3
145.38893	69.7
146.06863	66.3
147.07904	467.1
147.11668	492.0
148.0836	188.3
148.11864	58.6
149.02399	235.0
149.05988	1386.5
149.09528	672.3
149.13161	193.8
149.16731	25.8
150.09872	24.3
153.06924	51.0
153.09042	124.3
154.07642	296.6
155.08463	486.9
155.10583	970.6
156.08746	98.7
157.10095	465.1
157.11189	248.0
157.72229	18.6
158.1053	296.3
159.08037	207.0
159.11623	1248.3
161.0607	93.8
161.13422	156.0
161.53162	21.1
162.13361	95.8
163.07378	125.6
163.11191	1487.5
163.15096	8.2
164.11244	329.7
165.05649	182.3
165.10187	168.6
166.12122	108.6
167.10602	829.5
168.08841	24.3
168.10777	259.7
168.5889	31.1
169.10124	729.4
169.15785	5.1
170.00995	267.4
170.10379	23.6
171.11682	796.7
172.11942	543.2
173.05817	32.5
173.09975	110.5
173.1322	1360.0
174.09712	129.6
174.13763	368.9
175.07506	669.5
175.1109	452.8
175.149	282.1
177.11273	59.0
179.08257	200.9
179.11104	70.5
179.14215	67.6
181.12105	2860.6
181.36061	35.6
182.12524	656.6
183.11592	833.7
183.18111	9.2
184.11841	11.1
184.42941	26.0
185.13274	463.9
186.09747	171.4
186.13367	79.3
186.49762	14.1
187.07469	390.5
187.11029	270.1
187.14632	131.9
188.08577	206.3
189.05417	377.6
189.12706	204.0
191.0697	152.9
191.10365	97.3
191.14352	498.3
192.11069	116.2
192.14671	314.9
193.10147	188.3
194.10973	42.8
195.07861	245.1
195.11781	473.7
195.31226	42.4
195.72418	27.2
196.12561	317.3
197.0937	388.3
197.13016	279.8
198.10002	122.0
198.13925	60.7
199.07468	186.1
199.1111	138.4
199.15051	375.4
199.22653	8.0
200.11075	71.2
201.09038	250.2
201.12492	190.5
202.12994	146.3
203.10757	199.2
203.14131	291.0
204.08754	21.0
204.10815	97.2
205.04669	155.8
205.12222	260.4
205.15895	279.7
207.1169	147.2
207.13521	225.2
207.58208	38.6
208.08627	158.8
208.1232	267.2
208.14075	315.7
209.09547	326.9
209.1311	451.2
210.13318	103.9
210.23898	24.0
211.09804	1746.0
211.14783	1187.2
211.36903	66.0
211.91502	18.0
212.15305	406.1
212.67287	29.0
213.09026	62.4
213.12648	29.4
213.16232	173.3
215.1059	295.9
215.14429	324.4
215.17537	117.4
216.14365	168.0
217.1217	379.0
217.15976	216.1
217.58778	9.1
219.11504	331.7
219.20958	259.3
219.63785	54.0
220.12277	29.3
221.11485	209.6
222.13675	196.1
223.11441	180.9
223.14738	713.2
223.21599	11.2
224.1526	402.2
225.1274	332.1
225.1636	746.0
225.67331	25.0
226.17238	129.5
227.13829	313.5
227.17863	164.8
228.10916	269.3
229.08449	32.8
229.11636	143.0
229.15915	252.0
229.58968	24.1
230.08542	39.5
230.11073	342.3
230.1613	118.7
231.11415	23.6
231.17245	266.5
232.07106	47.2
233.11664	677.8
233.15366	459.7
234.12959	264.0
235.11298	46.8
235.14622	273.7
235.20488	14.0
236.15314	229.1
237.09639	215.1
237.11082	162.5
237.16273	1137.7
238.16949	237.6
238.20526	6.4
239.15152	96.8
239.17654	280.8
240.10786	165.3
240.8873	21.8
241.12344	266.3
241.16098	659.8
242.12505	85.6
242.16283	285.1
242.18982	49.2
243.09967	111.5
243.13731	148.0
243.17416	497.0
243.26141	5.0
244.11899	216.0
244.14017	69.9
245.09317	152.9
245.11978	266.5
245.15578	271.4
246.11011	38.9
246.1376	104.0
246.34294	38.2
247.11337	66.2
247.14868	879.1
247.2074	114.0
247.34108	7.6
247.62756	55.1
248.15269	76.2
249.12753	78.8
249.16206	765.6
249.48477	32.6
250.16878	393.1
251.12756	754.5
251.17709	164.4
252.13231	216.6
253.04333	171.1
253.12108	227.3
253.15924	29.1
253.19275	276.0
254.13419	15.5
254.19945	39.6
255.10579	61.1
255.12582	95.1
255.17548	254.5
257.15109	378.1
259.11032	81.5
259.14819	344.5
260.1218	58.0
260.15747	261.7
260.20737	10.0
260.63382	75.4
261.08936	83.3
261.12778	163.1
262.17154	130.5
263.14172	405.1
264.10733	225.3
264.14444	89.8
265.1561	171.9
267.10226	69.0
267.13663	221.6
267.17117	253.9
268.45758	12.0
269.15256	385.5
269.19089	90.0
270.13824	280.0
270.19406	132.4
271.1459	120.7
271.20551	66.0
272.15042	187.4
272.16821	110.9
272.25613	209.6
273.12869	133.3
273.16174	269.2
273.18222	109.4
275.14072	252.0
275.17758	458.2
276.18625	332.1
277.1181	155.2
277.15741	720.2
277.1937	512.7
277.77908	34.1
278.12384	81.6
278.15952	151.3
279.13626	469.9
279.17365	135.1
280.1796	401.3
281.15155	268.9
283.11276	217.3
283.14825	186.2
283.24084	19.3
284.1218	213.1
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285.16663	180.0
286.17151	117.8
287.14423	129.8
287.17871	163.1
288.18777	102.5
288.31039	23.1
289.11966	81.5
289.15628	105.8
289.19504	245.4
290.16516	112.1
290.20557	48.9
291.10211	51.4
291.13437	110.8
291.17407	50.1
291.21085	115.6
293.11597	122.1
293.15356	292.6
293.18866	434.4
293.28207	5.0
294.15753	55.0
294.19095	155.8
295.14227	130.9
295.16852	196.7
295.20071	389.1
296.15778	320.0
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297.18246	114.6
297.22891	6.0
298.11624	45.5
298.15472	254.5
299.14313	100.1
299.177	236.3
299.82468	54.3
300.18134	216.0
301.15509	193.6
301.1846	297.2
301.21246	130.8
303.13797	429.0
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303.19733	209.5
303.26218	7.0
304.15369	29.6
304.17914	146.4
305.15701	225.8
305.35959	18.3
306.13849	138.1
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307.12112	94.6
307.16721	167.0
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308.21417	52.5
308.76379	30.7
309.16083	253.7
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310.16992	103.9
310.22342	209.6
311.16232	328.2
311.20941	6.2
312.16577	84.8
312.18781	75.4
313.12415	396.5
313.15695	123.0
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314.16818	95.8
315.13022	61.0
315.17496	114.0
315.21014	381.4
316.17892	90.3
316.216	382.7
316.28506	76.0
317.15857	62.9
317.17929	66.0
319.16757	259.8
319.207	593.8
320.20728	335.0
321.18399	112.7
321.21967	338.3
323.17258	145.0
323.5983	98.0
324.18048	236.8
324.23618	12.2
325.19287	117.5
326.16046	224.9
327.13364	90.1
327.21332	104.4
327.31583	138.4
328.21536	104.0
329.1864	211.4
330.15686	184.7
331.16776	121.2
331.20667	234.3
332.20856	260.7
333.14523	105.9
333.18396	243.1
333.22073	579.3
334.2258	226.5
335.16211	63.6
335.20242	28.0
335.22156	87.6
336.18872	56.4
337.21405	819.8
337.79681	60.4
338.21768	288.7
338.37192	34.5
339.15228	31.8
339.20407	300.4
340.1391	112.7
341.17245	315.5
341.21957	271.8
342.15796	93.1
342.18665	158.9
343.15817	129.8
345.14984	115.0
345.22162	170.1
347.16647	73.3
347.19879	28.1
348.20312	335.0
348.2374	94.8
351.21713	92.2
351.30847	15.8
352.19611	142.2
352.23541	161.8
353.18469	180.6
354.92059	11.1
355.16873	118.8
355.20279	106.7
355.23038	70.2
356.1329	64.5
356.19308	223.0
357.19751	83.7
357.21881	263.6
358.1554	33.0
359.19531	129.2
359.23468	153.0
360.72476	10.0
361.18051	128.6
361.21997	70.0
363.16968	248.9
364.21133	44.0
364.26276	218.3
365.23904	93.5
366.0307	58.0
366.1969	38.1
367.16925	106.5
367.20297	332.3
368.16843	56.1
368.20822	142.7
368.24136	50.6
369.13538	109.3
369.18295	112.8
369.21982	157.3
370.18784	47.3
371.2002	153.3
371.23105	344.8
372.6008	39.0
373.20776	257.0
374.2067	29.0
375.2298	122.9
376.16309	87.1
377.25931	157.5
378.20358	55.1
379.20239	223.2
380.1803	30.4
381.21713	104.4
381.25726	63.5
383.19049	149.5
383.24036	29.1
383.44193	92.0
384.20151	172.2
384.2352	41.1
385.2131	195.3
385.27069	76.3
387.19324	328.5
387.23203	231.1
388.11392	47.1
388.24402	34.1
389.21173	399.2
389.24661	220.2
390.21567	166.7
390.23361	111.0
391.22696	83.1
391.48059	72.2
392.23233	28.4
393.42896	35.5
394.17551	13.1
395.19617	239.6
396.20459	69.1
396.37064	31.8
397.21176	540.3
398.17725	84.0
398.22491	95.0
398.49234	43.0
399.19318	186.1
399.22437	375.0
399.79129	34.9
400.19949	197.6
400.23529	113.2
401.21756	148.8
403.21039	186.6
403.271	20.7
404.22986	144.1
404.35455	29.2
405.2074	29.8
405.25958	128.8
407.22607	159.3
410.21732	85.0
411.22839	125.9
412.22699	227.7
413.21094	304.8
413.24469	130.3
413.4472	72.2
414.21124	140.7
414.28848	67.6
415.22574	538.0
415.26447	159.4
416.23712	205.8
417.20123	125.7
417.22888	60.0
418.21078	38.9
418.2395	51.6
419.2413	22.4
419.36899	49.0
421.20493	89.6
422.22778	100.2
423.22675	92.2
423.26929	261.5
425.24557	331.5
428.1673	65.2
428.22693	116.0
429.22745	56.3
429.27478	50.0
430.15359	25.7
430.21848	55.0
431.22952	267.5
431.2663	278.5
432.22452	111.0
432.24628	54.0
433.24094	412.8
433.27356	176.4
433.34506	60.0
434.25931	111.9
435.22125	137.7
435.2562	441.2
435.35104	8.3
437.23965	304.3
437.26666	113.6
439.23172	92.3
441.23846	90.0
443.2562	163.8
443.29678	94.4
444.26358	98.1
445.28995	97.7
445.53909	69.8
446.29382	161.1
446.4639	47.4
447.26642	140.4
448.24976	24.2
448.31601	22.5
451.23038	103.7
451.2803	144.4
452.26538	220.1
453.24005	363.3
454.24368	64.0
455.26575	169.4
456.09729	33.3
456.25858	52.6
458.26669	64.1
458.29507	108.6
459.25232	135.2
460.25674	139.5
461.27097	417.2
461.66537	72.5
462.2514	103.9
462.31375	106.3
463.32727	88.8
465.31015	76.1
466.25342	22.2
466.31558	103.8
467.29086	100.2
468.29257	96.0
469.29822	211.7
470.31403	147.0
471.30386	169.8
472.26401	116.6
473.32208	196.2
474.2699	114.8
474.66379	14.6
475.25122	36.1
476.26489	70.2
477.25839	216.3
479.26147	384.1
480.27289	309.1
481.22095	125.0
485.26712	273.1
487.28857	179.9
489.27292	57.2
489.31396	208.1
490.25986	89.4
490.31937	65.4
491.32751	183.4
493.30515	83.2
495.29324	99.0
495.36493	36.0
497.26886	552.1
498.26556	535.3
498.3436	83.5
499.27505	250.6
500.18015	170.9
500.54483	25.0
504.30777	146.5
506.33023	134.3
507.2861	50.0
507.32632	300.7
508.32816	318.4
509.29013	49.1
509.33606	182.4
509.92557	24.6
511.33701	117.2
512.33124	161.7
513.29327	263.9
514.99158	12.0
515.27789	343.1
515.3139	141.4
516.28735	137.6
517.30981	1047.3
518.31226	593.2
518.42743	50.2
519.31421	95.0
519.6311	5.1
523.28949	235.0
523.37659	10.0
525.26239	24.4
525.3374	543.0
525.89972	14.0
526.34027	241.9
526.45038	52.5
527.18036	95.8
527.34802	668.4
528.3548	236.5
529.36414	43.0
530.29346	105.9
531.2605	18.1
535.32123	1271.0
535.93225	34.0
536.2478	76.1
536.32312	1089.6
536.95441	30.4
537.32623	223.4
540.30127	23.1
543.34601	171.5
544.35242	35.8
552.22931	100.5
553.2124	24.1
553.33105	5413.4
554.28363	34.2
554.33447	3074.9
554.50793	70.2
554.55365	14.2
555.00409	59.5
555.25763	16.0
555.3374	428.4
555.36578	128.0
555.42963	76.1
555.67535	21.5
556.33478	93.9
556.41278	21.2
557.27045	77.0
557.31494	151.0
571.23041	138.4
571.26501	66.0
571.34186	7904.1
571.58105	94.4
571.6803	38.8
571.91504	25.8
571.99097	30.4
572.34607	3009.0
572.43695	122.1
572.47827	97.0
572.76105	29.4
573.08557	69.1
573.16028	28.0
573.21179	54.7
573.25006	147.0
573.34943	550.3
573.38611	297.3
573.46973	129.1
574.28442	113.2
574.35101	182.0
574.42554	14.1
574.48322	157.3
574.59076	35.2
574.80872	32.2
575.15057	91.4
575.28528	600.2
575.3764	170.6
575.43182	64.6
575.62006	13.2
581.89502	49.8
590.36713	21.1
696.43738	65.3
717.27032	18.0
731.57074	24.4
961.5824	105.8
1014.69788	29.2
1159.79211	31.8
2368.72632	40.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OG
PEPMASS=571.342621
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 144.0736; sirius atomic difference: 14C, 8H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OG
SCANS=3981
ADDUCT=[M+H]+
EXACTMASS=570.335320849609
FORMULA=N/A
SPLASH=splash10-0fk9-1795270000-c72a707c317369079fae
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01728	271.4
55.05519	533.4
57.07053	480.2
59.04884	305.1
59.06476	10.3
60.04531	280.3
67.05415	342.0
68.05675	173.7
69.03297	585.8
69.06835	278.4
70.03827	89.3
71.04805	33.0
71.08579	183.9
71.20988	20.5
73.06373	314.9
77.03911	51.0
79.05447	600.1
81.07094	297.1
82.0636	264.9
84.08739	258.6
87.04393	27.6
89.05909	80.0
91.1334	193.6
92.05807	75.7
93.61815	26.6
95.04654	312.2
95.08608	952.6
97.0643	276.1
97.10075	130.4
101.07754	78.2
101.09487	143.0
102.07579	37.1
105.07023	670.5
107.08459	775.6
109.06379	449.7
109.10066	446.9
110.06631	152.5
110.10379	300.5
110.39413	38.3
111.07958	94.4
113.09738	123.7
117.06845	197.1
119.0852	426.6
119.26617	50.4
120.08939	256.6
121.06463	1012.8
121.10141	1062.5
121.58362	118.4
122.66379	42.7
123.04398	780.5
123.11516	317.9
124.07745	271.2
125.06088	164.6
127.2159	7.0
129.06927	165.3
129.09058	160.9
131.08466	501.3
131.10983	28.0
132.08728	328.8
133.1004	991.5
135.04263	139.5
135.07756	162.8
135.10007	7.6
135.11743	409.9
136.08469	265.0
137.05836	95.2
137.09746	255.1
139.03694	82.0
139.07387	156.2
139.11099	72.0
139.14781	95.3
143.04817	54.1
143.08392	707.3
143.53902	46.1
145.06792	93.0
145.10129	1354.4
146.10571	466.2
147.04237	224.5
147.07901	346.5
147.11632	423.6
149.05748	618.2
149.09416	399.3
149.13345	278.9
150.06396	141.1
151.03781	258.9
151.07602	376.2
151.11191	73.6
151.37865	13.0
154.0788	163.5
155.10631	1662.6
156.0939	333.5
157.06573	182.6
157.10107	1388.4
157.20993	61.0
158.10579	414.8
158.41476	30.3
159.08095	697.8
159.11603	1164.7
159.90532	47.2
160.11632	75.2
161.05869	57.1
161.09457	19.1
161.13159	502.3
162.10104	181.1
163.07454	159.6
163.11101	1179.8
163.14696	10.0
164.04033	76.2
167.08594	101.6
167.10789	405.0
168.11113	259.1
169.10071	369.2
170.10832	21.3
171.07867	258.5
171.11586	1537.9
171.38875	33.8
173.09532	508.2
173.13222	1623.2
173.29112	43.2
174.13696	168.6
175.07579	420.0
175.11108	407.5
175.1492	93.4
176.14122	122.3
177.12283	220.2
177.16426	198.0
179.08202	319.0
179.10602	199.8
181.0482	152.6
181.07571	10.2
181.12155	2869.5
181.16287	9.4
181.3434	26.1
182.1075	197.2
182.12511	681.1
183.07678	186.8
183.11258	372.6
183.13768	105.4
184.07433	80.9
184.11855	140.6
184.19872	31.0
184.76956	24.9
185.0932	134.8
185.12929	202.1
186.07196	113.0
186.13721	117.1
187.11444	129.0
188.11359	180.0
188.14807	45.6
189.08849	66.7
189.13063	21.9
189.16321	97.3
191.06844	91.6
191.10522	40.1
191.14243	313.7
191.43762	80.5
191.59071	47.4
192.14697	277.4
193.09798	191.5
193.12361	181.9
193.15701	61.0
194.11032	228.4
195.07906	151.1
195.11806	30.0
196.06575	78.0
196.12599	190.0
197.05455	158.2
197.09496	469.4
197.13	287.6
198.05597	5.0
198.13461	269.1
199.07477	42.4
199.10963	56.7
199.14796	1271.3
200.07417	138.1
201.05537	127.0
201.09406	135.5
201.12405	70.3
201.1597	150.6
202.09633	52.2
203.06885	252.3
203.10608	339.1
203.14738	260.6
203.56177	46.3
205.08409	81.4
205.12146	60.3
207.12065	123.4
207.13774	638.2
208.12247	99.1
209.09668	53.0
209.13258	893.3
209.19719	6.0
209.59444	7.1
210.13434	525.2
210.17842	8.1
211.09929	140.8
211.14769	1734.7
211.2701	22.1
211.57614	35.2
212.12753	43.0
212.15038	113.9
213.08086	211.0
213.16275	777.9
213.35873	39.2
214.16693	327.7
215.10564	92.1
215.1425	683.0
216.10941	68.7
216.1416	54.9
217.10002	216.1
217.123	184.3
217.15842	498.9
217.69081	33.8
218.09129	70.2
218.12987	195.4
218.16194	272.9
219.11592	204.7
220.1228	270.1
221.11647	361.7
221.1338	785.2
222.10165	148.6
222.13533	108.1
223.11087	487.4
223.1481	1566.9
223.21088	10.0
224.1203	29.8
224.1545	194.2
224.2088	24.2
225.09471	198.3
225.12727	458.1
225.16246	668.3
226.09319	37.6
226.13058	148.5
226.16472	295.7
227.10634	800.4
227.14195	354.8
228.10999	172.7
228.12898	285.4
229.0957	150.3
229.15852	924.0
229.21461	7.1
230.10654	82.4
231.10056	63.4
231.13483	211.4
231.17369	82.9
232.11523	140.5
232.1769	193.3
233.11523	263.1
233.13196	282.9
233.14986	181.5
233.19203	161.0
235.14653	1261.3
236.1506	90.4
237.09009	172.9
237.12759	46.5
237.16216	999.0
237.66812	11.0
238.09218	79.9
238.16707	490.6
239.10384	271.9
239.14305	791.0
240.03281	21.2
240.13144	27.1
240.17166	85.2
241.12064	42.6
241.15823	860.8
242.16328	157.5
243.13693	186.2
243.17276	491.6
243.68977	27.1
244.14099	125.4
244.17976	81.0
244.31401	31.3
245.13026	243.4
245.15305	531.1
246.12442	177.9
247.09966	96.7
247.14746	369.7
248.15419	275.2
249.12677	164.9
249.16374	684.5
250.14246	39.2
250.17088	647.9
251.12987	1080.6
251.17455	302.3
252.13084	218.4
253.12057	177.0
253.15816	423.0
253.18573	237.0
253.28781	23.8
255.11699	236.3
255.1371	97.0
255.1745	771.1
255.2067	204.7
256.12054	49.2
256.17795	72.6
257.13171	677.4
257.19238	76.4
257.26233	122.8
259.10611	106.3
259.14941	132.4
260.11246	67.1
260.15271	280.2
261.12869	444.2
261.16434	373.0
262.16846	72.7
263.14426	694.1
263.18149	56.1
263.26035	36.0
263.58429	41.1
264.10904	229.4
264.14301	149.7
264.26511	146.1
265.12286	377.2
265.14771	326.8
265.18588	171.2
265.23141	5.0
267.1355	721.5
267.17419	82.1
268.17523	191.3
269.12833	129.5
269.15115	335.2
270.13791	52.2
271.11105	189.7
271.20712	87.2
271.45877	39.3
272.15207	125.1
272.21512	23.2
273.10803	95.9
273.13318	127.1
273.16534	204.6
273.18405	122.8
273.22098	86.0
274.22128	334.3
275.15848	134.4
275.17899	886.3
276.14505	153.1
276.18109	167.8
277.15906	658.6
277.1937	579.3
277.22598	38.0
278.16	67.6
278.19781	313.6
278.22791	21.1
279.13672	420.3
279.1749	395.8
280.13779	368.9
281.11249	132.2
281.16202	73.2
281.18918	102.8
282.13922	204.1
282.2778	57.0
283.1485	217.3
283.1669	358.1
284.29462	92.7
285.12799	54.7
285.18024	63.2
286.15442	70.6
286.19165	147.7
287.13962	266.5
287.18005	205.9
287.21399	10.3
287.28262	88.0
287.69119	26.1
288.14859	255.8
288.24554	5.1
289.16061	71.0
289.19275	255.7
289.21536	221.0
290.20166	173.0
290.24921	164.1
291.17966	31.4
291.20694	352.2
291.90305	13.0
292.1442	112.3
292.17578	207.5
292.22031	182.0
293.15384	258.7
293.18936	241.7
293.43088	15.0
294.15753	28.6
294.19266	119.4
295.13156	210.2
295.14771	135.3
295.20679	655.3
296.15482	339.6
297.15021	521.5
297.18063	166.5
297.22672	126.3
298.15179	211.3
298.16949	224.0
298.3089	149.4
299.1102	57.6
299.14792	166.6
299.173	357.7
300.14163	22.6
300.28732	168.0
301.18921	277.0
302.16251	78.8
302.20132	461.2
302.25763	9.2
302.96756	120.4
303.13498	197.1
303.16205	427.5
303.20825	123.1
304.15982	400.5
305.1517	259.5
305.19183	29.7
306.38669	11.0
307.1676	181.4
307.20389	134.5
308.17166	180.0
308.84286	28.1
309.18466	169.9
310.16959	219.1
311.14114	152.1
311.17902	426.0
311.25684	125.9
312.16779	50.1
313.12048	393.0
313.1571	127.0
313.19571	646.6
314.16031	108.1
315.1347	407.4
315.15903	261.3
315.20944	764.2
316.17633	151.7
316.22076	53.3
317.15045	529.4
317.18567	254.2
317.21664	36.0
318.19223	124.1
319.20563	649.7
319.6348	37.3
319.75916	29.1
319.82776	57.9
320.20786	567.8
320.25635	13.3
321.14828	118.1
321.18463	120.0
321.22519	309.8
323.16125	624.1
323.19913	95.9
324.16321	54.3
325.177	229.2
325.2001	239.3
326.31061	18.5
327.13351	62.1
327.17068	56.3
327.19852	222.0
329.14874	180.8
329.18793	65.0
330.10715	120.4
330.15329	370.5
330.19653	43.3
331.16852	200.4
331.20746	327.3
332.2088	218.2
332.27579	41.5
333.18301	169.0
333.22159	546.4
334.17325	61.7
335.19888	203.7
335.30164	48.9
336.18338	72.1
336.28561	254.5
337.21487	1702.1
338.19211	57.3
338.21857	701.1
339.15787	211.2
339.21011	78.5
340.17142	167.2
341.17001	481.4
341.18542	332.5
342.12836	26.6
342.15933	158.7
343.13181	154.4
343.20355	160.5
343.22263	174.8
345.1814	72.0
346.16812	87.7
346.26086	160.4
347.16025	150.2
347.19879	85.0
348.19662	26.0
348.23679	78.7
348.71713	45.1
349.21423	279.0
350.30722	70.2
351.17325	127.7
351.22742	68.0
352.21765	36.1
353.18808	74.8
353.23749	57.9
353.26041	18.0
353.59949	22.8
354.18774	56.0
355.19522	145.4
355.30359	178.4
356.02127	26.0
356.20648	224.0
356.25079	14.1
357.15085	225.0
357.18289	205.0
357.21805	296.8
358.1554	37.3
359.19522	29.6
360.16724	162.8
361.2121	78.9
361.25269	106.7
362.19943	57.8
362.21997	37.4
363.20612	155.0
365.20715	123.0
366.18484	151.5
367.20758	95.3
369.21375	102.1
369.64294	98.2
371.1976	213.6
371.22311	269.2
372.20651	313.1
373.21317	438.0
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1282.85864	36.4
1465.06372	49.6
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OI
PEPMASS=573.327719
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OI
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=maXis impact
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 146.0592) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OJ
SCANS=3984
ADDUCT=[M+H]+
EXACTMASS=572.32089474
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

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INCHI=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OL
PEPMASS=573.341751
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 146.0728; sirius atomic difference: 10C, 10H, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OL
SCANS=3986
ADDUCT=[M+H]+
EXACTMASS=572.334451406659
FORMULA=N/A
SPLASH=splash10-060r-0941010000-7e8a4927d8075ef8490e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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121.1011	66369.3
123.04433	2871.5
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124.12003	2634.4
125.05959	14150.6
125.09589	4354.5
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142.07779	1942.4
143.07024	13473.9
143.08548	34741.7
145.06459	13656.2
145.10112	39974.3
145.10683	2001.9
147.08037	27899.4
147.11665	35744.1
148.12004	1858.3
149.05943	4327.0
149.09602	8150.1
149.1324	29027.3
150.13557	1977.8
151.07544	12841.2
151.1116	11810.1
153.05463	2768.8
153.09108	11051.3
153.12735	2537.7
154.14554	1707.8
155.0854	10690.2
157.06474	4870.1
157.1011	22019.8
158.10445	2465.5
159.08055	6488.7
159.11684	30417.8
161.05969	3846.0
161.09607	33214.6
161.13237	32801.8
162.1358	2154.0
163.0752	21966.8
163.11177	19530.2
163.14815	7378.9
164.07837	2395.5
164.11481	2043.6
165.091	48338.9
165.12715	2791.0
166.09387	2057.8
167.07033	2301.3
167.08545	8103.4
167.10641	4082.2
169.0648	4044.5
169.0856	12808.6
169.10104	17846.0
171.08046	8232.5
171.11676	36519.6
173.05962	4501.9
173.09573	10351.6
173.13243	34538.8
174.13493	3475.4
175.07545	6730.6
175.11172	6358.0
175.14809	52314.9
176.15146	3696.6
177.05438	3097.4
177.09084	8381.4
177.12735	5469.0
179.08534	4089.9
179.10664	26905.4
179.1432	2502.4
180.10979	2328.3
181.08598	13085.9
181.10112	13775.9
181.12193	4688.2
183.08006	5454.0
183.10146	118773.7
183.11615	18687.1
184.10483	4039.1
185.09612	9257.5
185.11674	1874.8
185.13239	26839.5
186.14113	2850.7
187.07545	6546.7
187.11186	6278.2
187.14796	24146.7
188.15152	2152.9
189.09088	20312.5
189.12729	7399.2
189.16371	15296.3
190.16762	2766.6
191.08517	2655.9
191.10638	9771.2
191.14288	4959.4
192.83183	1874.1
193.08554	2690.5
193.10097	10515.3
195.0808	2899.2
195.1017	2390.2
195.11658	20624.7
197.07979	3350.2
197.09569	8711.6
197.11714	14687.7
197.13216	8246.3
199.07526	3600.8
199.09624	7472.0
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201.1122	12011.6
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203.07059	3031.6
203.10645	8390.6
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205.12201	3845.8
207.10144	9630.4
207.11674	7336.3
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215.1069	10116.1
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215.14293	2748.6
215.1794	10096.8
217.08554	4734.0
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217.12231	10315.9
217.15892	2832.3
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219.11667	11377.3
221.13229	11662.3
223.07532	2005.8
223.11174	6821.7
223.13266	3281.3
223.14769	9681.7
225.09071	5084.1
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225.1277	9040.1
225.16371	14948.5
227.10661	10027.3
227.12791	6493.8
227.14337	2926.1
227.17931	36596.1
228.1097	2256.1
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229.12213	11562.8
229.1582	3094.1
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235.09621	4997.4
235.11234	3697.1
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235.14761	10685.3
237.09145	2726.7
237.11092	2113.7
237.1274	7142.8
237.16365	6729.4
239.10655	6801.1
239.1429	5706.8
239.17934	2729.0
241.12209	12705.7
241.158	3232.7
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243.10176	4792.0
243.13771	6944.2
243.21075	4317.1
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247.14789	6751.5
249.11293	2825.7
249.12694	4351.8
249.14859	2902.1
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251.10739	3283.6
251.12776	7099.8
251.1432	2616.1
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253.10829	1688.5
253.12224	8359.5
253.14351	10557.9
253.1579	4502.1
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255.1373	10846.3
257.11694	3064.9
257.13184	2153.2
257.1539	4259.9
259.13306	3596.4
259.14725	4240.5
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261.12677	3731.0
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263.12741	2034.1
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263.17926	6360.6
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265.15887	5121.4
265.19489	2865.9
267.13736	8143.9
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269.13757	4174.7
269.15372	4906.5
269.18909	8928.8
271.13269	5602.2
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271.20569	12541.7
272.15546	2341.2
273.12747	3054.3
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275.12778	5402.1
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275.16492	3063.3
275.17932	5405.3
277.15875	5924.3
277.19455	7739.0
279.12302	4353.5
279.13773	10407.0
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281.1171	2157.9
281.15329	10140.7
281.18985	3330.0
283.13318	3491.4
283.16879	8914.1
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285.1843	12441.4
287.1792	6709.3
287.20126	3623.1
289.14328	6506.8
289.15771	2421.5
291.13852	4783.2
291.21115	5070.4
293.15347	6468.5
293.18915	5148.4
293.22638	2672.9
295.13199	2520.2
295.16891	9048.8
295.20569	8190.8
297.14856	5373.3
297.18481	25969.4
298.18814	4113.8
299.12799	8563.2
299.16266	3625.7
301.19412	3309.6
303.15836	3105.5
303.17465	3149.9
305.13834	3036.8
305.15353	3130.4
305.19025	6185.9
307.15338	2780.8
307.16949	5811.7
309.22073	3343.4
311.1467	2102.5
311.16388	4692.7
311.20044	8359.6
313.1427	3383.5
313.21591	5461.4
315.1955	6157.2
317.13831	17590.1
317.15433	2877.6
319.16922	7285.4
319.20572	8028.7
321.18466	15082.8
321.22107	3180.2
323.20026	16685.8
324.20355	2929.3
325.14371	3197.2
325.21606	2225.7
327.15897	2793.4
329.15656	5376.1
329.17432	2352.8
329.24625	2542.9
331.15363	5532.1
331.17078	3812.7
335.14859	5000.9
337.21594	26029.4
338.21967	3875.6
339.15851	2367.0
339.19522	8412.3
339.23172	6451.9
341.20892	8910.7
347.1637	2549.9
351.16064	2696.6
353.1745	3760.9
355.22495	10027.0
357.20456	3857.3
359.21988	3058.6
361.21588	3106.9
363.23242	1960.5
373.23523	3724.2
375.233	2624.8
377.24747	4553.7
379.19113	2475.2
383.18408	2791.5
393.24213	2554.7
395.25793	5834.6
397.20288	3254.1
401.24826	4042.6
403.26321	2262.8
417.28024	2304.9
419.25772	6301.0
427.26093	2185.9
435.28766	2488.4
445.23691	3719.8
455.29309	7995.3
457.31116	4384.6
463.28156	3312.1
465.27765	2412.6
473.30582	10444.2
474.30832	2239.6
475.31879	8581.2
476.32449	3246.6
481.29364	2358.6
483.28812	10126.4
484.29315	3049.1
491.31357	9244.7
493.32965	9013.6
494.33347	3213.1
495.29282	2482.5
501.29938	26621.3
502.30255	7218.0
509.32599	4513.8
511.33984	10209.8
519.30994	36902.8
520.31372	6157.6
529.35229	7101.3
530.35443	3192.3
537.32062	29992.2
538.32336	10925.2
555.33173	30343.2
556.33411	7297.3
567.7085	2631.9
573.34033	118416.9
574.34375	29905.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OM
PEPMASS=573.414069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 146.1451; buddy atomic difference: 12C, 18H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OM
SCANS=3987
ADDUCT=[M+H]+
EXACTMASS=572.40676895
FORMULA=N/A
SPLASH=splash10-00xr-0124190000-574999d331556883f389
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2000.73975	68.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ON
PEPMASS=575.308794
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 148.0398) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ON
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ON
SCANS=3988
ADDUCT=[M+H]+
EXACTMASS=574.30149413
FORMULA=N/A
SPLASH=splash10-004i-0355490000-41b5bb1e53e0d12c04de
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OP
PEPMASS=577.388424
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=25.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 150.1194; sirius atomic difference: 14C, 14H, -2O) [M+H]+
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB000000004OP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OP
SCANS=3990
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CHROMATOGRAPHY=LC
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333.22195	7889.2
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337.21512	4346.9
337.25275	12750.7
339.23154	17948.1
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341.24683	16919.6
342.25067	2759.9
343.24307	3652.9
345.22153	5944.4
345.25742	4019.3
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353.24796	4112.2
355.22723	3739.8
355.26285	14911.9
359.23746	5509.1
361.254	4235.6
363.2319	5158.6
365.24738	13128.5
366.25223	3057.8
371.12418	2995.0
371.23703	2799.6
373.2533	3161.4
374.2598	3278.8
375.26736	3633.1
379.26425	3479.6
381.24258	6035.3
383.25766	2769.2
385.25342	2893.6
387.26941	2649.2
391.26294	6154.1
393.27853	3196.7
395.25732	4931.5
403.26218	4224.4
431.29395	2776.6
433.31186	2734.2
448.35031	2836.3
457.30807	2890.8
485.37744	2394.5
495.36176	5765.1
505.34366	3419.4
513.37231	12845.2
515.38873	4720.0
523.35712	22227.1
524.3606	7492.5
531.38361	7935.7
541.36719	58914.1
542.36993	12267.8
550.86334	2547.2
559.37805	93752.5
559.42236	3059.8
560.38165	22733.9
577.34033	4429.4
577.3526	2479.6
577.38849	142357.0
578.39227	34570.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OQ
PEPMASS=577.425316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 150.1563; sirius atomic difference: 15C, 18H, -3O; buddy atomic difference: 15C, 18H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OQ
SCANS=3991
ADDUCT=[M+H]+
EXACTMASS=576.41801635
FORMULA=N/A
SPLASH=splash10-05bb-1986410000-2218d91fe904dd163afd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1871.72009	128.0
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END IONS

BEGIN IONS
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COLLISION_ENERGY=25.0
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 152.0261); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OR
SCANS=3992
ADDUCT=[M+H]+
EXACTMASS=578.287764766221
FORMULA=N/A
SPLASH=splash10-06fr-0951010000-4e80f58a565a37bbeef9
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OS
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IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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1963.68188	20.0
1974.63	20.0
1985.4314	20.0
2003.98865	20.0
END IONS

BEGIN IONS
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PEPMASS=579.366763
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 152.0978; sirius atomic difference: 13C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OT
SCANS=3994
ADDUCT=[M+H]+
EXACTMASS=578.359462770641
FORMULA=N/A
SPLASH=splash10-0a4i-0930000000-f27bb99118d88e114dce
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OU
PEPMASS=580.454552
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 153.1856; sirius atomic difference: 7C, 19H, 7N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OU
SCANS=3995
ADDUCT=[M+H]+
EXACTMASS=579.44725189
FORMULA=N/A
SPLASH=splash10-0609-1984200000-f3a3f076fff179e82a90
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1961.00281	244.0
1970.18604	260.0
1978.34729	156.0
1980.59363	240.0
2004.07104	256.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OV
PEPMASS=580.456116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 153.1871; sirius atomic difference: 7C, 19H, 7N, -3O; buddy atomic difference: 11C, 23H, 1N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OV
SCANS=3996
ADDUCT=[M+H]+
EXACTMASS=579.448815722656
FORMULA=N/A
SPLASH=splash10-001i-0943110000-1c6ada7cf07601bd9f48
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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578.31165	50.0
578.40875	70.0
578.49524	68.0
579.29211	64.0
580.44183	58.0
581.29053	40.0
581.39935	164.0
582.07928	64.0
582.35168	114.0
582.39832	214.0
582.48401	170.0
582.61987	54.0
582.68298	36.0
582.72778	36.0
582.82861	42.0
582.96039	78.0
583.16858	44.0
583.23022	40.0
583.32758	44.0
583.414	5188.0
584.41888	2414.0
584.7049	44.0
584.76129	50.0
584.86737	50.0
584.93323	42.0
585.20007	36.0
585.42181	284.0
585.50061	38.0
585.63666	38.0
585.76581	36.0
586.59839	54.0
586.74414	48.0
586.84845	46.0
586.93903	40.0
587.11047	48.0
587.44073	54.0
588.02686	70.0
588.42426	46.0
626.43781	38.0
647.16266	54.0
845.37006	62.0
845.41064	44.0
957.56573	62.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OW
PEPMASS=581.310879
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 154.0419; sirius atomic difference: 11C, 6H, 1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OW
SCANS=3997
ADDUCT=[M+H]+
EXACTMASS=580.303579325463
FORMULA=N/A
SPLASH=splash10-069r-0952010000-fe9c5b5cbd6b1cedd8c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05413	10365.1
105.03364	3382.2
105.04483	2966.2
105.06989	151832.2
106.07329	7500.4
107.04914	46068.1
107.08551	114939.2
108.05246	3645.4
108.0889	9136.6
109.06476	22484.6
109.10118	91671.4
109.57889	3431.3
110.10444	6560.1
111.04408	8843.7
111.08041	11495.7
113.0233	76677.3
113.05971	27600.1
115.0391	4088.6
115.05418	18906.5
117.06985	157695.5
118.07315	10622.6
119.04894	9355.5
119.08554	109636.8
120.0889	3060.4
121.06477	53171.7
121.10117	80946.3
122.1042	4586.6
123.04404	71490.2
123.08042	20760.0
123.11683	56045.0
124.04722	3505.0
125.02328	12339.0
125.05978	16839.0
126.91953	3772.1
128.06195	14867.2
129.06985	134509.1
130.07329	5164.6
130.0778	6586.6
131.04912	26280.7
131.08549	105291.9
132.08882	11717.0
133.05983	3215.1
133.06479	62194.5
133.10118	49926.6
134.06801	4482.0
134.10452	4058.5
135.04378	10624.5
135.08025	21925.0
135.11684	42618.6
137.05972	27846.5
137.09598	7337.1
137.13234	10777.3
139.03896	77415.4
139.07527	12952.8
139.1109	3464.6
141.05461	46837.0
141.06465	4355.4
141.06985	52065.1
142.0778	5493.6
143.04938	3402.0
143.08553	96822.9
144.08868	3556.3
145.06482	60522.6
145.09564	5615.2
145.10117	75468.4
147.04408	11945.8
147.08046	72795.9
147.11684	75175.5
148.08348	5388.4
148.11986	6027.8
149.05972	66667.1
149.09602	9917.6
149.13252	58308.2
150.06288	7815.9
150.13593	4073.3
151.0388	11223.8
151.07529	8708.1
153.0547	6479.8
153.06985	14496.3
154.07767	4769.6
155.07039	46010.2
155.08549	85590.8
156.0883	4392.8
157.06506	28954.5
157.10124	68585.5
158.10434	4430.5
159.04417	6331.7
159.08051	32379.8
159.11691	43812.3
160.11987	3759.3
161.05972	20457.2
161.09615	14167.8
161.13252	58472.8
162.13496	4253.6
163.07539	69904.4
163.11176	7212.8
163.14818	36175.5
164.07837	3535.3
165.0547	101438.5
165.06982	17583.1
165.09106	65962.1
166.05829	7850.4
166.07805	5063.7
166.0943	3625.9
167.07031	59139.7
167.08557	66905.9
168.07315	6351.3
168.0881	3624.2
169.06496	15029.4
169.08585	7332.3
169.10121	75362.7
170.10454	8355.4
171.08037	41288.1
171.11685	64670.3
172.12009	4671.6
173.05972	19283.3
173.09634	20650.1
173.13246	39412.6
175.07539	35271.4
175.11223	5311.4
175.14807	37811.8
176.1521	4166.0
177.05464	120679.1
177.09091	6021.2
177.12756	3698.2
178.05783	4530.2
178.07738	5599.9
179.06992	9098.1
179.08557	49425.8
179.1064	3721.6
181.06465	9628.7
181.08582	21084.0
181.10115	85518.9
183.06543	25918.1
183.08054	35296.5
183.10184	18170.4
183.11687	47331.9
184.12035	4752.3
185.06	15437.7
185.08072	9290.8
185.0961	30574.5
185.13243	29971.0
187.07536	20608.8
187.11168	14215.5
187.14825	26432.3
189.09096	22084.9
189.12747	5530.1
189.16353	5122.2
191.07022	62326.0
191.08508	26239.2
191.10641	4646.6
192.09355	4269.1
193.08617	12682.1
193.10123	55186.1
195.08031	23955.9
195.11678	61957.2
197.05988	4842.2
197.0959	30561.3
197.13245	26605.2
199.07549	22433.9
199.11169	21151.4
199.14812	35983.7
200.15094	5207.6
201.09091	23139.5
201.12729	7039.9
201.16367	50628.9
203.08517	13084.0
203.10634	8100.7
203.88072	3406.5
205.08659	6192.0
205.10124	62692.9
207.08017	11581.4
207.10205	21427.9
207.11684	54955.8
208.12064	5693.3
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211.07538	13601.8
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211.14827	22280.5
213.09099	30815.3
213.1274	9725.6
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215.07066	8877.8
215.08499	6033.4
215.10667	13462.6
215.14284	4764.1
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217.10107	23106.1
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218.10895	7252.8
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219.10138	9677.7
219.11702	56193.0
220.12076	4859.1
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221.13248	37060.9
223.07605	15053.9
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230.10815	3704.9
231.10254	7971.2
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232.1246	3810.7
233.08063	13212.6
233.09604	21285.2
233.11668	3726.1
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233.13275	39714.8
234.10014	3881.8
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235.1485	20657.0
236.11736	3419.5
236.15211	3400.0
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237.12743	20905.8
237.16409	8982.3
239.10674	26642.1
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239.17953	7758.4
241.08656	6253.6
241.10127	7540.3
241.12236	35825.1
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241.19516	22530.6
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243.11673	23347.8
243.13829	7848.2
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247.10002	4725.7
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247.14822	20452.5
248.11694	4902.6
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252.18196	5290.0
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253.1591	4840.4
253.19493	10199.2
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255.1021	7405.4
255.11705	9695.2
255.13803	4783.7
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463.26129	6528.0
465.27759	8461.8
467.2583	3984.0
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475.21124	14514.2
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476.28793	8544.2
477.26297	17011.1
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482.2771	6519.9
483.25446	7316.6
483.28876	14532.1
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485.26678	5436.0
491.25696	15644.1
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493.29596	24862.2
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501.26599	7047.8
501.29956	18272.9
502.30273	7733.3
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510.27118	11171.2
511.23053	6336.5
517.29474	8987.9
519.30914	23829.2
527.2793	52401.7
528.28369	9982.1
537.32098	4513.8
545.28992	80737.8
546.29376	20883.5
563.30011	112529.5
564.30353	41521.4
581.31079	103485.5
582.31549	28580.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OX
PEPMASS=581.3682
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 154.0992); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OX
SCANS=3998
ADDUCT=[M+H]+
EXACTMASS=580.360900296864
FORMULA=N/A
SPLASH=splash10-05o0-0940000000-8d9e1c038bd5b22050c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.0596	2128.9
103.05415	5001.1
105.06985	103562.5
106.07322	3090.2
107.04897	9856.0
107.08546	80672.2
108.08884	6842.5
109.02837	2950.6
109.06479	27017.8
109.10118	56710.2
110.0681	2048.3
110.10444	5707.1
111.04399	4648.9
111.08025	3678.3
113.05957	7486.4
115.05421	4508.7
115.90142	1889.9
117.06981	69262.5
118.0732	5407.8
119.04911	4992.8
119.0855	123818.0
120.05244	2377.6
120.08879	7619.2
121.06475	32382.6
121.10114	62775.7
122.10444	4426.2
123.04418	4473.7
123.08051	11616.6
123.11677	36976.4
124.12023	4010.3
125.05955	7956.9
125.09598	6791.8
127.03887	4720.2
127.07515	14021.7
128.06197	5363.3
128.07869	1789.0
129.06981	28766.7
131.08549	80581.2
132.08868	6904.4
133.0647	8825.5
133.10115	85175.2
134.10451	7831.0
134.48131	1742.9
135.08032	29128.4
135.11674	41918.2
136.08389	2643.3
137.05965	15298.7
137.0961	18157.9
137.13239	5177.7
138.06267	2292.0
139.07513	6544.8
139.11166	3515.8
141.06987	15985.5
141.09084	4136.1
141.55814	1849.1
142.07774	2430.7
143.07007	7711.3
143.08545	43571.8
143.09053	3458.4
144.08864	3595.5
145.06474	14284.6
145.10114	58943.8
146.10416	4724.2
146.10924	2928.7
147.08034	17044.6
147.11121	3656.7
147.11673	48616.4
148.12041	3273.5
149.05962	3008.5
149.09619	13083.3
149.13237	16811.7
151.07538	9831.2
151.11154	2398.4
153.06964	4398.5
153.09097	14845.7
155.07045	2808.8
155.08551	36966.5
155.10667	2404.6
156.08821	2203.6
157.06499	1775.2
157.08644	2542.1
157.10118	35749.5
158.10417	2307.9
159.08047	8036.3
159.11684	52199.4
160.08946	1919.8
160.12027	5601.2
161.05963	3024.9
161.09612	34268.0
161.13249	119959.7
162.09981	2181.9
162.13593	8856.9
163.07516	16326.2
163.11163	14693.7
163.14803	7679.6
165.0697	2450.8
165.091	24317.2
165.12685	2141.7
166.07779	2142.6
166.09451	2125.0
167.07018	2731.5
167.0856	15508.4
169.08577	18536.3
169.10115	35082.1
171.08043	7980.0
171.11681	35622.0
172.11972	3838.8
173.0959	15051.7
173.13249	36171.6
175.07547	2292.2
175.11162	13957.2
175.14819	24849.5
176.11513	2168.7
177.0909	6394.4
177.12729	6155.8
179.08557	10725.8
179.10658	17682.0
180.09334	2921.7
181.08572	8766.5
181.10115	30273.2
181.12236	3557.9
182.10394	2142.8
183.08032	3402.9
183.10155	104408.7
183.11655	29336.9
184.10493	9379.0
184.11972	3134.2
185.09633	10262.5
185.13239	21993.4
186.10445	2008.3
186.13513	3395.3
187.11177	22670.0
187.14809	31987.7
188.15149	2585.0
189.09097	10882.6
189.12735	11487.6
189.16364	4406.1
191.08536	3843.7
191.10638	7272.3
191.14342	2483.9
193.10114	17622.4
193.12199	2615.2
193.88608	2287.9
195.11679	35699.9
196.12029	3404.3
197.09602	7324.3
197.11722	6170.2
197.13242	55416.7
198.1355	5492.4
199.09631	5915.6
199.11171	10484.7
199.14787	22461.3
200.15112	3040.2
201.09094	5008.0
201.11249	13810.3
201.12706	14832.1
201.16359	25599.2
202.1152	1921.5
202.1673	3773.4
203.10612	2345.3
203.1431	6600.3
205.10094	8195.4
205.12267	10257.5
206.74789	2297.4
207.10178	4731.8
207.11678	23069.4
208.11977	2868.7
209.09523	2515.8
209.11722	4597.4
209.13235	25462.5
210.13538	2215.8
211.11151	11236.1
211.14789	14536.0
212.15202	2325.0
213.09079	2624.6
213.12737	23608.1
213.16383	18316.8
214.16663	2038.9
215.10664	4140.9
215.12866	2401.2
215.1431	11574.9
215.17944	7705.5
217.10094	4201.1
217.12224	9964.8
217.15866	7354.7
219.11678	9042.2
219.13824	2586.6
221.1174	2197.7
221.13277	21301.9
222.13553	2117.7
223.11151	7116.9
223.13278	5319.9
223.14813	19851.1
223.78613	1878.6
224.15108	3734.8
224.82977	1916.7
225.11186	2991.0
225.12756	25250.1
225.16382	14907.8
226.13078	5323.8
227.10617	2908.9
227.12764	4395.7
227.14319	16001.9
227.17969	4496.1
228.14615	3513.5
229.12256	6393.5
229.15912	3464.4
231.11694	7764.6
231.13789	6699.5
231.17458	21257.6
232.17729	3250.4
233.11705	5469.5
233.13243	15517.1
234.13643	2737.8
235.13361	10219.3
235.14806	18274.3
237.12733	5162.5
237.15286	1950.2
237.16362	11937.7
239.14301	16351.2
239.17953	16489.0
241.12173	4212.4
241.15874	9560.3
241.19507	5134.2
243.1176	2566.5
243.1377	7906.9
243.17415	3195.3
245.13268	6524.2
245.1545	2822.4
247.14763	14203.1
248.15326	2359.3
249.12711	5356.0
249.15138	2511.4
249.16344	15425.4
250.16818	3043.4
251.12749	4462.4
251.14284	10785.7
251.1792	13754.4
253.09731	4459.8
253.12181	2588.3
253.14359	8175.3
253.15855	11094.5
253.19505	4492.1
255.13777	5173.6
255.1731	3005.0
257.11771	2538.6
257.13229	6773.8
257.15356	19630.5
259.13474	2283.4
259.14822	7327.1
259.16922	1968.1
261.1485	10242.8
261.16357	11586.6
262.1698	3180.8
263.14313	6336.0
263.17889	10191.4
265.14566	2056.1
265.15811	10175.0
265.19498	8271.4
267.13806	4210.1
267.16153	2073.7
267.17374	9771.6
267.21045	2452.9
268.17786	2211.3
269.13858	2399.8
269.15341	10574.9
269.19019	6381.1
271.14853	6036.0
271.16977	3771.0
271.4061	1973.0
273.14972	2250.6
273.16312	9442.2
275.12933	2479.3
275.14255	4370.6
275.16449	3923.8
275.17923	6400.0
277.15826	6657.7
277.19504	6573.2
279.13821	2988.0
279.14334	2697.3
279.15906	22782.9
279.17447	7104.8
279.20886	4152.0
281.15347	7366.0
281.19009	5655.8
281.22574	1988.0
283.16946	2754.9
283.20541	3571.8
284.17178	2384.2
285.14902	4488.1
285.16348	4329.0
285.18463	3750.1
287.16449	3986.6
287.17963	7236.1
287.19885	2090.7
289.1434	3656.2
289.15842	4473.1
289.19403	3182.1
291.17438	4631.5
291.21042	13210.9
293.15317	7585.1
293.17422	4807.2
293.18967	3655.5
295.16953	6343.1
295.20557	10735.1
297.16995	23468.5
298.17285	4923.3
299.1636	3492.7
299.1792	4330.7
301.19424	4301.9
303.17429	4474.6
303.21069	4423.5
305.15356	2896.8
305.19037	4269.5
306.81293	2070.0
307.16934	5937.4
309.18488	6965.5
309.22116	54300.9
310.22525	8547.4
311.16394	4936.8
311.18353	3327.8
311.20102	4183.1
313.19568	2616.8
313.21756	2696.9
315.1748	1992.6
317.13821	5080.8
317.17255	2170.2
317.18942	3813.5
317.22607	2228.9
319.1691	3600.0
319.20554	3408.6
319.24161	2011.7
321.16858	2749.9
321.18576	3936.0
323.2377	3325.5
325.17905	2876.2
327.19446	2489.4
327.2319	6955.7
331.16959	4026.7
331.24207	8257.5
333.185	3946.3
333.22156	2353.7
337.17966	4171.6
347.2009	2462.1
347.23599	2491.2
349.18277	2687.0
349.21521	3353.9
349.2529	10584.9
350.25568	2983.8
355.19006	2182.6
357.25711	2791.6
367.26273	4637.2
373.20065	3453.9
373.25204	3144.2
375.26743	3705.9
377.21033	2791.6
389.21002	3121.9
389.28439	3735.5
391.26221	2729.4
399.21628	2324.7
439.24768	4372.8
447.34921	3743.2
455.25998	2349.6
455.2937	4416.5
473.26791	5555.2
473.30502	8515.2
479.31677	2859.4
491.27979	5401.8
491.31464	19846.5
492.3175	4495.2
509.29117	2986.1
509.32593	31415.9
510.32812	6423.9
527.30023	2519.3
527.33594	11452.0
528.3432	3852.4
563.35944	2440.3
582.24835	2065.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OY
PEPMASS=581.399018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 154.13; sirius atomic difference: 17C, 14H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OY
SCANS=3999
ADDUCT=[M+H]+
EXACTMASS=580.391718089289
FORMULA=N/A
SPLASH=splash10-06ei-1951000000-210fd4da4c27877a3c20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03886	2651.8
79.05441	36816.1
81.03384	4022.7
81.07008	95570.8
83.04928	27916.5
83.08569	26165.3
85.06497	32183.7
87.31762	2637.4
91.05428	59182.1
91.89378	4547.5
93.07001	113419.1
95.04921	33055.2
95.08559	82596.4
97.06487	31234.8
97.10175	7033.6
99.04424	4314.8
99.08051	6986.8
103.05448	5976.7
104.10709	8562.8
105.07006	152917.6
105.07574	2590.9
107.04913	6547.6
107.08571	132314.4
109.06499	44990.3
109.09383	3529.6
109.10136	69810.8
111.04413	4825.1
111.08076	14571.1
115.05464	4571.9
117.0702	32116.0
119.0769	5946.8
119.0858	233350.6
121.06516	19000.0
121.09241	5598.7
121.10143	186756.2
121.11063	2897.0
122.0732	3849.3
122.10461	4396.5
123.04424	3025.1
123.08068	77740.9
123.08913	5825.9
123.11716	26465.9
125.05999	27277.8
125.09669	8634.2
127.07598	3931.4
128.06232	13328.8
129.05481	3758.7
129.07031	35425.2
130.07805	6968.7
131.07593	4758.4
131.08588	117285.3
133.06522	26993.7
133.1015	140132.0
135.08086	55328.5
135.11699	53710.8
137.06004	14912.3
137.09656	66799.3
137.10718	4778.3
139.07556	40336.5
139.11191	6984.7
141.07018	18076.4
142.07808	34114.3
143.08589	122122.8
143.09438	2490.1
144.09398	20332.2
145.06491	10035.3
145.10146	153192.6
147.08075	98903.4
147.09254	5270.6
147.11711	49350.3
149.09637	42932.5
149.13257	15863.9
151.06352	6065.8
151.07559	110033.7
151.11177	8232.1
153.06984	5133.1
153.09129	13918.7
154.07831	5878.1
155.08562	40457.0
155.10666	4810.1
156.09328	39278.6
157.06528	3929.0
157.10132	208222.5
158.10896	31354.0
159.08081	26299.5
159.11688	95326.5
160.12425	4567.4
161.09613	47903.2
161.13251	39087.1
163.07538	5502.5
163.11185	63252.3
163.1481	3895.2
165.06967	11553.2
165.09122	204019.6
166.07758	8218.6
167.0851	21760.9
167.10678	7944.0
168.09354	26941.4
169.08684	6659.6
169.10132	123219.5
170.10896	27455.3
171.08025	11165.6
171.10207	5342.3
171.11697	130175.4
172.12549	3725.9
173.09633	29052.5
173.13268	99212.3
174.10489	3518.3
175.11229	34051.6
175.14839	21340.5
177.0914	18993.7
177.12761	36233.5
179.0856	34325.6
179.10719	11313.6
180.09369	12640.9
181.08614	5736.2
181.10127	53865.2
181.1223	20486.9
182.1095	27148.9
183.08165	6136.9
183.10387	4356.9
183.11714	141847.2
184.07362	8187.5
184.12505	30471.7
185.08153	3761.1
185.09634	15841.1
185.13313	65951.2
186.10399	3960.2
187.11224	23357.9
187.14793	16904.7
189.09123	6557.3
189.12772	62962.4
190.13454	5258.5
191.10745	10710.5
191.14336	29881.0
192.09396	11037.2
192.11417	4866.1
193.08575	6629.1
193.10182	49415.1
193.12285	13236.6
194.10966	34387.8
195.10205	3892.4
195.11755	78358.7
195.13791	13809.3
196.12447	18826.4
197.09631	10225.4
197.11456	4554.7
197.13306	90673.6
198.10388	3418.4
198.1402	8396.1
199.11221	25772.8
199.13164	4794.8
199.14873	45401.7
201.12773	19021.9
201.16377	5270.6
203.10736	5511.9
203.14342	145998.4
205.10146	9373.9
205.12296	9031.6
206.10936	24252.5
207.11722	101970.0
207.13834	102208.8
208.12506	27149.5
209.09903	6473.6
209.133	109941.8
209.15256	6422.1
210.10516	4506.6
210.14052	17209.1
211.11261	23741.0
211.14838	47253.6
212.12044	4644.8
212.15416	3750.4
213.12822	23775.7
213.16391	9666.7
214.1349	4007.8
215.10725	6383.2
215.14375	13125.8
215.18114	3971.4
217.10048	7950.2
217.12216	6095.8
217.15819	19728.3
218.10921	12129.1
219.1174	23374.0
219.13683	5961.0
220.12459	34607.3
221.13269	114724.5
221.15399	180088.5
222.14035	19998.5
223.11235	12357.7
223.14842	65191.7
224.11998	4113.0
224.15607	15121.2
225.12823	24819.7
225.1637	28475.1
226.13553	7291.3
227.14436	21531.9
229.12291	17337.8
229.15924	7376.8
230.10872	4489.8
231.11662	21625.2
231.13852	11333.2
231.17308	4158.3
232.12416	22489.3
233.13306	64803.2
233.15436	9498.1
234.14081	26203.0
235.11176	7439.1
235.14845	97303.7
235.16789	3668.6
236.15648	11316.5
237.12891	15363.7
237.164	33778.4
239.14362	14619.3
239.17935	14604.9
241.12453	6164.1
241.15919	11407.5
243.11719	20763.2
243.13896	9328.0
244.12436	17259.9
245.13313	41060.7
245.15498	5409.3
246.14102	26881.0
247.11111	3995.4
247.1485	73051.1
247.17065	13666.1
248.1561	50197.2
249.12752	6874.9
249.16393	50986.0
249.18764	5428.3
250.17262	8683.3
251.14372	14806.1
251.17999	26612.2
253.12296	7656.6
253.15811	14787.7
255.11581	3637.3
255.1394	5494.2
255.17448	3397.5
256.12268	4744.4
257.13223	20162.2
257.15552	4587.0
257.19006	8794.1
258.14017	25819.8
259.14786	49234.3
260.15622	22913.0
261.12689	6612.8
261.16345	48790.0
261.18527	3664.5
262.17184	13888.5
263.14374	10172.5
263.17929	78764.6
263.20532	4501.7
265.15973	9757.5
265.19482	14866.4
267.142	3881.2
267.17453	13226.1
269.1326	10002.2
269.19016	12317.9
270.14075	6555.0
271.14761	30328.3
272.15546	14392.7
273.16382	61473.4
274.17154	12420.6
275.14346	9862.3
275.17947	33394.1
276.15146	3937.6
276.18756	5090.2
277.15866	14416.4
277.19516	16902.4
279.17438	7041.7
281.1897	32030.3
283.14917	11115.1
283.2049	19791.4
284.15671	9622.7
285.15869	17872.2
285.18671	13177.5
286.1716	10458.5
287.14481	5103.8
287.17532	31089.4
287.20312	13533.3
288.18835	9043.8
289.16052	8286.6
289.19522	36749.9
290.16614	4591.3
291.1752	11709.6
291.21112	27323.9
293.15747	7491.1
293.19095	12854.8
295.20639	12756.0
296.15305	3866.1
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298.1716	7595.4
299.17603	37924.0
300.18784	5410.7
301.19577	10378.8
303.17755	5808.0
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305.19022	7490.1
307.20395	16170.2
309.18826	6160.3
309.22229	10979.4
311.17429	7431.5
311.20148	14108.6
313.19272	17531.7
314.20224	13657.1
315.17651	5585.4
315.21161	13519.5
316.1828	6878.1
317.19299	17996.7
319.2059	6116.5
321.22095	3679.9
323.17688	5112.5
325.19556	11971.1
327.17764	3412.6
327.21002	14857.1
329.18976	5630.8
329.2258	30068.8
331.20508	9628.7
333.18585	8894.9
333.2197	6962.2
335.2041	3795.9
337.19382	4975.6
339.21033	8851.8
340.22028	3961.1
341.22455	3742.3
343.20297	4587.7
345.22095	7824.7
347.20108	5596.5
347.23801	19769.1
349.21979	14426.2
353.22556	5734.1
355.24295	18523.0
357.22086	6785.5
359.19913	6373.2
359.23868	4810.3
364.24048	19038.1
365.24805	8659.5
367.242	4764.3
369.25729	5089.5
371.23828	9609.6
373.25259	27540.9
375.23111	3904.9
377.24588	10616.7
383.2587	15848.8
387.21725	3712.2
390.25394	4067.3
397.27582	43962.5
401.28537	9896.0
415.26364	10561.0
423.29001	45503.0
425.2879	4111.5
430.2876	4821.8
436.29514	4562.5
441.27975	9963.3
447.34821	5024.1
449.30576	4113.5
453.31628	3778.0
456.30191	15841.0
459.29349	5008.8
471.32541	34747.7
474.31497	4285.4
475.31982	9649.9
481.31052	3649.0
483.16046	4510.0
484.15314	4123.3
487.31967	3852.4
489.33661	267617.3
507.33023	6975.9
545.37555	8433.9
563.39142	17857.4
581.26117	5829.9
581.32587	4985.9
581.40106	249773.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004OZ
PEPMASS=581.399293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 154.1303; sirius atomic difference: 17C, 14H, -4O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004OZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004OZ
SCANS=4000
ADDUCT=[M+H]+
EXACTMASS=580.391992860445
FORMULA=N/A
SPLASH=splash10-0a5a-3930000000-2d7a2d515a75f9a5b89a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.15831	4243.0
55.01853	6227.5
55.05495	65812.2
57.03439	7136.4
57.07054	18191.0
59.04985	6043.0
59.2896	4271.9
59.29294	4388.7
60.6333	4356.4
67.05495	47876.2
68.05826	5165.7
69.03435	22491.4
69.07056	41079.4
71.0498	11995.2
79.05476	44113.8
81.07045	78019.4
83.04972	33612.5
83.08617	88358.7
85.06534	13044.0
91.05467	36942.2
93.0704	72252.2
95.04948	20710.0
95.086	86396.1
97.06532	61470.0
97.10123	5483.9
99.08115	6568.3
105.07031	91282.7
107.04989	7474.5
107.08587	110853.1
109.06496	19488.1
109.10159	54717.1
111.08056	9545.7
113.0965	40077.3
116.06239	5433.5
117.06995	16908.5
119.08576	117086.6
121.06494	10649.9
121.10141	98655.6
123.081	30701.2
123.11695	19320.5
125.09646	29837.9
128.0621	8436.5
129.07002	18723.1
131.08556	76167.6
133.06525	6683.2
133.10149	82405.1
135.08076	15987.8
135.11679	33989.5
137.09604	17844.2
139.112	35386.8
141.06989	7129.6
142.07794	24558.7
143.0858	63501.7
144.09373	9354.6
145.10138	104270.2
147.08089	11830.8
147.11699	35043.9
149.09616	35584.5
149.13293	7430.8
151.07532	15867.6
153.092	6218.8
153.12708	14103.7
155.08577	24099.4
155.10643	11920.0
156.09349	18003.0
157.10136	108145.6
158.10905	14136.7
159.08023	11599.7
159.11694	50704.7
159.26562	4734.5
161.09608	17577.8
161.13303	18430.1
163.1118	13428.7
165.07019	4542.8
165.09067	24175.6
167.08641	10853.3
167.10631	16650.3
168.09415	7806.8
169.10152	44850.4
170.10904	15478.9
171.11723	68824.6
173.09631	10701.0
173.13264	54522.7
175.11174	10172.6
175.14897	13858.5
179.08601	10973.3
179.14351	7866.2
180.09338	9006.4
181.10144	24374.9
181.12228	27776.0
182.10895	11790.1
183.11694	54254.8
184.1254	5719.2
185.09625	13053.8
185.1322	35467.2
187.11186	14905.7
187.14755	20352.5
189.12706	14027.3
191.1431	8407.7
193.10126	21269.8
194.10922	21314.1
195.11682	48626.6
195.13733	11705.3
196.12421	13823.4
197.13277	46968.3
198.13991	6615.3
199.11263	8902.1
199.14832	33865.2
201.12709	5529.3
201.16347	8506.0
203.14308	11606.3
206.10863	11637.1
207.11673	33578.3
207.13786	13054.8
208.12511	14965.8
209.13295	76390.3
211.11208	8523.1
211.14838	33163.0
213.12764	10469.3
213.16371	13291.6
215.14345	10320.7
217.15878	10237.3
217.87094	8413.8
217.89622	32961.9
218.10904	5291.0
219.11684	13672.1
220.12498	14242.1
221.13312	38490.0
221.15233	35015.7
222.13995	11368.2
223.11258	6572.5
223.14836	34939.8
225.16399	11646.5
227.14279	10705.5
229.15825	11143.8
232.12514	9118.4
233.13173	17196.4
233.15483	10815.1
234.13948	8252.1
235.14717	25684.5
236.15401	7270.2
237.12602	6879.7
237.16344	19276.8
239.14268	8661.6
239.17873	7222.0
243.1161	6204.4
245.13127	10710.6
246.14029	10753.7
247.14757	17640.3
247.17213	8514.6
248.15646	8091.5
249.16385	19637.6
251.17841	13136.9
257.18991	8776.1
259.14786	13718.9
260.15631	9380.8
261.16382	14137.5
263.18002	14333.4
265.15997	6735.1
265.19403	7746.8
269.18909	10961.1
271.14633	6622.1
273.16153	11210.2
275.17767	9153.2
277.19312	10271.6
281.19043	6374.2
283.20505	7505.8
284.15408	6298.3
287.17862	12972.4
289.15512	4956.4
289.19577	8359.6
295.14868	5406.0
301.19458	7997.1
303.20844	5355.4
303.3251	11500.1
310.1712	7751.8
311.19577	6100.7
312.21008	6717.1
319.20502	6077.8
321.21826	5910.5
345.21866	6468.0
361.42816	5736.0
413.28653	7858.2
563.388	18391.2
581.40155	74568.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004P0
PEPMASS=581.397359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 154.1284; sirius atomic difference: 17C, 14H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004P0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004P0
SCANS=4001
ADDUCT=[M+H]+
EXACTMASS=580.390059019842
FORMULA=N/A
SPLASH=splash10-0a4i-2930000000-699f4c2e68fb8529702e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.43535	1383.6
52.83347	1212.5
53.03949	2560.3
55.05502	16672.6
57.07062	4472.0
59.04996	2238.2
64.06621	1305.0
65.03946	2357.5
67.05492	32944.0
67.05885	2029.0
69.03413	14612.7
69.07058	22230.4
71.0499	1806.6
74.09711	4654.4
79.05489	20682.2
81.0705	27620.8
82.34109	1351.6
83.04972	4201.1
83.08611	24546.6
85.0288	1527.6
85.06527	1565.3
85.10171	2282.1
87.04468	10504.3
91.05474	45933.4
91.06123	2168.5
93.06348	3275.9
93.0704	100223.7
95.04955	20442.3
95.08604	63969.1
97.00784	1374.5
97.06532	76317.9
98.98499	1877.3
103.05523	1920.2
103.50147	1389.2
105.0451	3414.2
105.07031	70459.3
107.04963	2457.7
107.08597	54063.4
107.09422	2569.7
108.94507	1612.8
109.0652	15712.9
109.09275	2661.2
109.10156	95227.6
109.11045	2537.8
111.08097	19427.4
113.08952	1651.8
113.09641	108810.0
115.05457	2250.4
116.06213	2858.5
117.07027	17937.5
118.07735	1764.9
119.06037	1745.2
119.08582	120813.2
121.06507	12046.5
121.10149	48225.2
123.08031	8749.5
123.117	3913.2
127.11192	2595.7
128.0618	7728.1
129.07005	17884.4
130.0777	5257.8
131.0741	1827.8
131.07729	1004.6
131.08569	55422.0
131.09706	1598.2
133.06488	6386.1
133.08977	3147.7
133.10135	71206.6
135.08063	47128.1
135.09241	2053.1
135.11693	14718.0
137.09631	21250.8
141.07024	5865.1
142.07791	18060.9
143.08569	59072.3
144.09338	9224.8
145.06544	3301.1
145.10127	68767.8
146.07262	3237.8
147.08058	78881.5
147.11685	14856.7
149.09621	49982.7
149.10991	2126.4
151.11224	7347.6
151.80008	1785.5
153.06915	2232.6
153.12842	2130.3
154.07761	4000.4
155.01111	3557.8
155.08601	18662.9
155.10678	105207.0
156.09363	19398.0
157.10135	74481.0
157.11639	2613.4
158.073	1955.4
158.10941	12999.1
159.08075	41495.4
159.0927	1130.9
159.117	24992.0
160.08879	2312.7
161.09613	31181.2
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163.11156	7983.5
165.0705	7265.7
166.07799	5216.8
167.08534	10961.8
168.09317	7358.7
169.10127	39686.6
170.10901	12096.2
171.08064	4541.5
171.11694	44855.7
172.08896	4400.1
172.12422	1812.4
173.09642	28013.3
173.13255	42127.1
173.1487	2514.4
175.11157	6153.5
175.14801	3301.8
178.07884	1851.7
179.08572	13114.3
179.10622	4663.9
180.09344	8299.3
181.10149	24381.2
182.10931	17634.9
183.08015	2088.1
183.11705	32545.5
184.12495	6203.8
185.09648	6258.6
185.13252	24202.5
186.1041	2299.9
187.11221	6418.5
187.14819	6297.6
189.12753	4138.5
191.08482	1688.6
192.09354	8533.3
193.10133	25117.5
193.12111	1748.9
194.1089	14042.4
195.11705	34952.9
196.08855	1988.0
196.12492	10923.3
197.09738	2817.8
197.13266	38059.5
198.10405	3224.4
198.14008	3941.4
199.11252	7456.6
199.14792	28159.2
201.12767	4588.8
201.1635	2422.2
203.08574	2004.3
203.14294	4293.3
204.09265	2997.4
205.10149	5226.4
206.10924	10513.0
207.11714	45048.0
207.13512	1073.3
208.1243	12377.2
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209.13248	34294.1
210.10374	4386.8
210.14081	6701.2
211.11171	7079.1
211.14783	17713.7
213.12738	9958.4
213.16357	2124.2
215.14307	6323.5
217.10136	5694.1
218.10881	7077.1
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220.12494	12847.1
221.13249	38370.3
221.15298	2647.9
222.10382	2109.8
222.1402	8586.0
223.11093	4255.3
223.14807	20485.6
224.1209	1937.3
224.15817	2050.2
225.12747	7827.9
225.16454	7346.9
227.14207	3422.1
229.10164	2255.1
230.10948	2619.9
231.11732	9863.1
232.12477	10619.5
233.13246	22675.0
234.14072	8241.1
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235.14777	18957.5
236.11938	2657.0
236.15627	3279.1
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237.16362	13822.8
238.1705	1787.2
239.14275	4048.9
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244.1246	6537.6
245.13193	15665.5
246.14148	9503.3
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247.14787	18945.0
248.12274	2228.0
248.15613	8942.9
249.12827	5279.1
249.1636	15558.0
250.1731	2495.8
251.14635	2732.8
251.17966	17142.1
252.18463	1713.6
253.19337	1761.9
257.13266	6384.3
258.1413	5214.1
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260.12579	2148.3
260.15567	13111.9
261.13257	1948.1
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262.13745	2160.9
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263.14334	19586.6
263.17941	17036.1
264.1861	2957.1
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271.14722	8136.0
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277.16098	2432.9
277.19464	10822.1
283.14841	4244.3
284.15668	2688.8
285.1286	2334.3
285.16046	7311.6
286.1712	3235.0
287.14487	2344.4
287.17966	6220.9
289.16003	4037.2
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291.17459	3694.5
291.21033	3195.9
297.16516	6147.1
298.17215	2085.8
299.17807	8568.2
300.18768	2803.1
301.15942	1784.4
301.19473	4771.6
303.17392	2658.6
303.20996	4959.1
305.19049	2528.3
311.18011	4342.3
312.18842	1811.6
313.19586	7323.5
315.21033	9682.3
317.18869	2046.5
319.2056	2499.4
322.17413	2126.2
323.17697	1834.4
325.19595	5084.9
327.20987	4712.2
329.22763	13472.6
330.23541	2340.4
333.22198	1946.9
341.22757	3529.5
343.24252	1716.7
353.22833	2455.5
355.20102	3544.4
355.24341	6402.0
369.21835	2244.9
381.22241	2031.6
383.27554	8887.3
397.25958	1812.4
411.2695	13856.8
412.2767	2129.3
523.35742	4995.6
563.38757	3198.9
581.40265	19086.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004P1
PEPMASS=581.39856
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 154.1296) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004P1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004P1
SCANS=4002
ADDUCT=[M+H]+
EXACTMASS=580.391259570313
FORMULA=N/A
SPLASH=splash10-00xr-0981110000-a350899f5e79408e2c33
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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56.61856	312.9
67.07229	343.2
69.06963	579.2
69.17498	340.3
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78.31872	322.0
81.06947	1110.9
83.04855	793.6
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83.60749	349.2
88.66885	316.8
91.05356	428.6
91.82185	350.2
93.0695	1555.0
93.27122	326.5
94.17977	318.6
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104.10645	810.8
105.06915	1697.3
107.0851	2428.4
108.78654	323.7
109.06413	727.4
109.10092	2283.5
119.08498	4271.8
120.45631	420.0
121.06369	361.1
121.10077	4966.9
123.08006	1437.1
123.11655	554.5
125.0592	673.0
125.09518	576.5
129.06938	419.5
131.08504	1554.6
132.10071	696.0
133.06412	394.7
133.10062	3405.4
135.08032	861.6
135.11662	1946.2
137.09526	1121.1
137.64064	325.7
139.07457	983.1
143.08472	1785.0
145.10049	3036.1
147.07977	1930.4
147.11635	1392.2
148.40265	329.8
149.09592	1204.1
149.1321	725.2
150.39474	344.0
151.07478	3965.0
151.11066	498.5
153.09084	375.7
156.09163	557.8
157.10056	4073.7
158.10837	592.1
159.11624	1818.5
161.0952	1418.8
161.13228	1537.1
163.11104	1815.0
165.09042	7222.5
166.58337	409.9
167.10606	587.4
169.09991	2616.8
171.07996	424.6
171.11598	4496.5
173.13161	3370.5
175.11124	1280.6
175.14775	921.4
177.09006	884.6
177.12668	906.7
179.10631	704.3
181.10011	659.6
181.12192	790.7
183.11603	3925.4
184.07222	2126.9
184.12366	622.5
185.07568	653.9
185.09688	615.4
185.13184	2497.7
187.14778	594.0
189.12663	2383.9
191.10599	630.9
191.14201	2076.7
193.10066	712.0
195.11685	1943.5
195.13622	583.1
197.13147	3466.6
199.11166	544.6
199.14674	1873.8
200.24956	402.5
201.1265	722.1
203.10663	356.6
203.14209	4160.5
205.1221	542.4
206.47229	505.2
207.11639	3064.1
207.13712	4592.0
208.12448	648.1
209.13214	4021.8
211.1111	719.9
211.14804	2060.6
213.12685	772.7
213.16437	564.4
215.14261	820.4
217.123	330.3
217.1582	798.2
219.11729	517.4
219.1368	346.1
221.13197	3102.8
221.15315	9622.3
222.13837	683.8
223.11192	380.0
223.14789	2095.4
224.1554	527.5
225.12737	782.3
225.16336	1223.1
227.14217	546.7
229.12164	420.1
229.15825	585.9
231.11583	576.6
231.1376	533.8
233.13148	1687.4
233.15268	880.9
235.14804	3665.0
237.12727	713.1
237.16272	1104.8
239.14186	562.9
239.17879	1100.9
245.13142	1117.0
246.13936	703.6
247.147	2573.4
247.16859	1059.4
248.15373	1728.9
249.16339	2330.4
251.14095	331.2
251.17879	867.9
253.15727	652.3
255.17346	578.5
257.13074	348.0
257.18933	1156.5
258.13916	737.6
259.14859	1713.8
260.15561	652.8
261.1626	2195.1
262.16937	351.5
263.14026	364.2
263.17886	3581.4
265.19394	1289.9
267.17496	534.8
269.1893	548.1
271.14822	541.2
271.17014	629.4
273.16315	2910.0
274.1701	923.8
275.17871	1305.6
277.15616	502.6
277.19534	1364.9
281.18924	1320.7
283.20438	675.4
284.15704	386.9
284.90921	362.4
285.16144	703.9
285.18408	1084.3
287.17667	1269.0
287.20117	947.0
288.18826	424.9
289.15909	423.8
289.19504	1540.2
291.20895	1694.5
293.18924	626.4
295.17062	369.5
295.20486	690.2
299.17484	1507.1
301.19391	756.4
303.21069	704.3
304.5253	349.8
307.20419	1120.4
309.22034	616.4
311.19977	891.2
314.20111	673.5
315.1745	415.9
315.20993	656.2
317.18719	1016.5
319.20337	647.6
329.22415	971.1
331.20486	761.6
343.20242	376.6
347.23621	1507.4
349.21442	675.9
355.23898	880.0
364.24051	1567.0
371.23474	630.8
373.25064	1692.0
377.24667	963.4
383.2587	714.3
397.27661	1824.3
401.28091	717.1
415.2605	666.4
423.28708	1321.6
423.76602	359.6
430.14999	346.3
436.29333	600.7
450.59872	395.8
456.2962	693.8
471.32764	1337.4
475.31589	743.9
489.33487	8504.4
502.26569	380.1
507.33237	383.5
545.35852	1251.1
563.38678	1377.2
580.38629	570.1
581.32037	2344.9
581.40247	8568.9
582.31171	867.0
582.40173	3120.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004P2
PEPMASS=581.398761
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 154.1298; sirius atomic difference: 17C, 14H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004P2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004P2
SCANS=4003
ADDUCT=[M+H]+
EXACTMASS=580.3914609863281
FORMULA=N/A
SPLASH=splash10-066u-2941000000-91403619458dd36fa53e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0172	384.0
55.0544	3166.4
56.05794	278.5
57.01394	261.6
57.03268	457.2
57.07002	3069.6
57.11052	14.0
57.29713	5.0
58.51427	18.1
59.04943	440.7
59.07304	8.0
60.04435	1204.9
61.79319	18.0
67.05412	1959.5
68.99593	148.3
69.03327	649.5
69.06979	2285.8
69.10819	9.0
69.30766	53.4
69.4379	5.2
70.02836	78.0
70.07288	361.6
71.04951	543.9
71.08524	466.4
74.05966	560.7
77.03899	624.3
79.05438	1509.5
80.06138	189.8
81.03139	126.4
81.06987	2443.4
81.10574	11.0
82.07442	391.2
83.04867	2522.2
83.08465	1575.6
83.23707	29.6
83.64458	17.0
84.05275	246.0
84.08716	72.1
85.02959	73.2
85.06493	685.1
86.06833	276.1
87.21566	16.5
91.05447	2153.2
93.0695	3904.3
93.26097	16.5
94.07212	614.2
95.04889	422.9
95.08479	1885.2
95.39563	20.1
96.08047	162.7
97.06403	766.7
97.1007	443.0
97.53793	53.5
98.06864	371.7
101.05958	180.2
104.07353	236.3
104.11728	5.6
105.06959	3103.5
105.10001	25.1
106.07291	474.7
107.04972	663.0
107.08549	3652.9
107.22318	14.3
107.34196	28.0
107.48974	32.3
108.0888	666.0
109.06499	767.4
109.10111	2386.2
109.14965	11.0
109.58932	46.7
110.10372	386.1
111.042	72.0
111.0787	554.0
111.11649	502.6
113.05777	294.0
113.09472	412.1
114.09097	42.0
116.0704	80.0
117.06861	309.2
117.121	5.0
119.04815	86.0
119.08538	6399.2
119.12706	16.7
119.15307	20.0
119.23622	15.5
120.08878	587.4
121.06467	511.0
121.08141	90.0
121.10098	4533.0
121.14715	9.2
122.07013	226.1
122.10429	242.5
123.07856	808.7
123.11593	724.6
125.09544	1505.2
125.16316	9.8
126.0966	279.7
127.05637	69.4
128.06918	180.8
129.0699	789.9
130.07442	88.4
130.09531	11.4
131.04872	177.6
131.0842	2072.3
132.05238	264.8
132.09204	422.0
133.06548	793.1
133.10106	3786.8
133.16776	17.0
133.54497	44.6
134.10298	227.6
134.30101	36.0
135.07959	1458.6
135.11607	1358.2
135.16823	5.0
136.08319	334.4
136.12256	350.3
137.05696	163.9
137.0946	745.4
137.12973	127.7
137.41591	22.4
138.13295	76.7
139.07582	406.7
139.11302	145.7
141.07007	436.0
142.07651	863.5
142.23555	19.7
142.39462	14.0
143.08449	3282.5
143.28546	10.0
144.0918	1148.4
144.12823	7.0
145.10136	3904.0
145.14467	19.3
145.44875	26.0
146.10251	113.0
147.07968	988.5
147.11597	2045.2
147.15942	12.2
147.51366	23.3
147.55174	16.0
148.08403	90.0
149.09508	843.5
149.1291	215.9
150.09978	646.2
151.07486	1136.2
151.11018	289.1
152.06445	52.0
152.07883	132.8
153.07115	361.5
153.09032	509.0
153.12889	10.1
154.07561	165.8
155.08414	595.9
155.10266	154.4
156.092	720.8
157.06277	31.2
157.10077	3245.4
157.47011	6.8
158.10736	1792.5
158.17078	7.1
158.44412	65.1
158.77083	7.3
159.08054	498.5
159.11615	1964.2
159.26524	29.2
160.08624	299.1
160.12523	109.0
160.93167	7.0
161.09644	1214.5
161.13254	624.0
162.08873	25.2
163.11092	500.7
163.1478	107.0
164.12044	207.2
164.1525	58.1
164.68272	10.0
165.0694	263.4
165.09067	1235.3
166.07574	230.6
166.09648	237.4
166.27133	16.5
166.35922	53.4
167.08304	683.5
167.10599	555.9
167.14285	267.4
168.0934	386.3
168.10881	224.7
169.10068	3672.2
170.07346	119.7
170.1068	1337.8
171.05659	131.7
171.08009	279.3
171.11554	2872.6
171.17055	12.0
172.08507	319.2
172.12056	899.5
172.1731	60.0
173.09447	699.6
173.13174	2552.2
173.31934	11.3
174.10374	351.1
174.13467	458.3
175.11232	489.8
175.14581	916.1
176.11688	91.1
176.55975	24.1
177.10965	278.1
177.13031	144.7
179.08597	906.6
179.14183	375.6
180.09248	474.0
180.1452	18.5
181.09976	355.1
181.11943	223.8
182.10655	599.5
183.11644	2818.0
184.12326	909.5
184.16171	5.1
184.50658	36.0
185.07423	84.2
185.09628	142.3
185.13066	1279.7
185.1685	33.2
185.2953	128.7
186.10019	70.0
186.13516	311.5
186.44652	47.0
187.11154	249.1
187.14587	272.0
188.15196	101.6
189.12427	549.1
189.16078	95.0
190.12851	224.5
191.0862	100.9
191.10558	217.3
191.14255	698.4
192.09395	426.7
192.40088	76.8
193.10075	888.9
194.10811	1064.0
194.15106	265.2
194.55643	29.2
195.11656	2322.6
195.5661	81.6
195.59506	46.3
196.08623	32.4
196.12663	578.4
197.09825	107.6
197.13213	1282.1
197.22231	52.5
197.81273	34.4
198.10313	244.7
198.13808	572.5
199.11087	195.0
199.14737	896.8
199.39438	26.0
200.11617	140.2
200.15398	539.6
201.12825	276.1
201.16151	264.0
202.07779	93.6
203.08257	195.8
203.14084	960.0
204.10936	44.3
204.14719	80.1
204.96284	14.0
205.10527	172.3
205.15709	117.5
206.10849	1042.6
206.16138	121.5
207.11548	1509.1
207.17278	69.9
207.28273	28.0
208.08472	79.2
208.12358	618.9
208.47015	12.0
208.58557	43.1
209.09441	303.6
209.13004	2561.1
209.29884	22.0
210.09895	31.9
210.13742	796.0
210.18927	120.3
210.40126	32.1
211.11214	286.1
211.14784	1114.5
211.29547	6.3
212.11948	413.9
212.1543	482.1
213.125	343.1
213.16365	367.8
214.13266	114.3
214.15981	85.2
215.08531	179.1
215.10741	98.9
215.14381	238.2
216.15054	117.2
217.10207	211.1
217.15863	279.0
218.10661	379.5
219.11717	337.6
219.14127	85.4
220.06299	91.6
220.12422	717.5
221.0948	89.4
221.1317	1783.3
221.15118	1024.5
221.33662	21.0
222.14037	789.8
223.10864	322.1
223.14761	1885.4
223.30554	39.2
224.15332	479.4
224.89973	12.1
224.9286	59.1
225.12694	344.0
225.16368	416.9
226.05054	80.0
226.12892	31.3
226.16461	280.6
227.10803	107.5
227.14188	551.2
227.18004	102.7
228.14583	226.9
229.15659	191.1
229.1963	27.0
230.10846	244.5
230.12959	200.0
231.11485	433.7
231.80154	143.3
232.12448	300.4
233.13245	1028.9
233.63661	40.4
234.14104	711.7
234.32509	24.4
235.14674	914.7
236.15306	1166.2
236.63127	58.2
237.12442	217.8
237.16295	704.8
237.35356	38.4
238.12566	227.7
238.16794	36.0
238.22096	30.3
238.25383	53.8
239.14214	181.8
239.17841	165.9
240.10794	45.4
240.18237	126.4
241.1588	84.3
241.19124	159.1
241.25267	233.2
242.16743	206.3
243.11705	334.9
243.17175	454.0
244.12509	119.1
244.71207	54.2
245.13087	952.0
246.13692	482.3
247.14549	1409.2
248.12056	147.1
248.1537	1147.1
248.60326	26.1
249.16469	751.2
249.72435	34.2
250.16287	136.0
250.25783	66.0
251.17905	448.6
252.14572	106.9
252.26562	172.1
253.12186	107.0
253.15532	256.0
253.1898	219.5
254.16154	418.0
254.2509	79.0
255.17683	162.1
255.23256	40.7
256.26187	192.9
257.14996	401.5
258.13602	427.9
258.19019	244.6
259.14731	697.9
260.10889	255.9
260.15436	591.7
261.16193	1982.3
262.12967	242.6
262.1658	595.1
262.2757	12.0
263.14304	341.1
263.17966	505.5
264.17651	262.9
264.25607	235.6
265.15546	87.8
265.1936	331.5
265.24991	21.0
266.16223	133.3
266.19467	122.2
267.1377	97.0
267.1745	245.9
267.2048	68.5
268.12317	142.9
268.19012	161.8
268.26364	68.5
269.13004	403.1
269.15186	237.7
269.18887	574.0
269.23816	7.2
270.15652	241.0
270.1962	206.4
271.14932	369.3
271.20819	41.8
272.17288	134.2
272.21094	33.6
272.32568	34.2
273.16226	861.5
273.60733	30.2
274.16794	384.8
275.13702	30.4
275.17773	795.8
275.4379	67.4
276.18378	576.7
277.19366	820.9
278.19473	103.4
278.74783	18.8
278.77951	23.7
279.21097	97.7
280.17725	125.7
281.04449	183.2
281.15271	27.9
281.18875	472.8
281.30383	57.8
282.19846	135.4
282.27264	107.4
282.69882	26.0
282.90872	26.7
283.1445	321.6
283.20447	395.0
284.06967	36.1
284.15295	309.0
285.18179	271.1
285.34003	42.1
286.16763	148.2
287.14633	167.2
287.19659	416.1
287.26276	10.0
288.15112	34.6
288.1893	332.8
289.19232	263.4
291.17816	128.3
291.21573	51.9
292.172	104.2
293.11124	20.5
293.15259	44.5
293.1871	64.3
293.22546	37.6
294.3071	86.2
295.19791	239.0
296.15509	263.8
296.20749	127.1
296.29401	121.9
297.1608	411.1
297.18387	308.1
297.24265	8.0
297.27765	66.7
297.30255	43.1
298.16763	303.3
298.27335	112.0
299.17825	503.4
300.18515	246.3
300.20355	232.0
301.16129	68.5
301.19452	440.8
301.21619	114.0
303.11935	68.2
303.20825	527.1
303.30026	18.4
304.17783	62.7
304.21344	115.6
305.19366	70.2
307.14423	126.2
307.20773	48.1
308.14896	96.1
309.16327	229.0
309.18417	90.3
309.21909	265.5
310.16986	165.5
310.31339	241.2
311.18774	131.1
311.2923	26.1
312.18228	348.0
313.20218	143.0
314.17441	56.0
314.20148	219.7
314.22589	310.1
314.28082	98.1
315.17294	237.0
315.20468	114.8
316.21936	114.6
317.21954	237.9
318.22318	40.3
319.14011	60.6
319.20343	185.9
319.24036	167.4
320.15784	13.1
320.20938	350.3
321.16098	157.3
321.1792	96.0
321.21799	405.7
322.23016	62.0
323.17075	112.1
323.23889	243.3
324.19272	117.3
325.19336	297.9
325.2189	67.1
326.20013	303.6
326.30075	36.0
327.11658	44.3
327.17328	398.0
327.21725	52.7
329.1886	260.2
329.22861	25.2
330.23477	31.2
330.25861	38.7
331.23996	63.0
332.30237	58.1
333.16086	181.3
333.22168	375.9
334.19363	43.3
334.21909	41.2
334.25259	180.8
335.17932	75.9
335.23669	225.4
337.21423	277.8
338.18976	201.1
339.21133	106.7
340.21115	111.2
341.19467	109.2
342.23291	21.1
343.24103	215.8
344.20917	39.1
344.24164	21.3
345.22952	40.2
347.23257	247.2
348.18579	32.2
348.23779	80.0
349.18607	95.6
349.24545	151.2
350.15842	217.5
350.22137	49.0
351.20935	54.2
351.22763	103.0
352.23721	39.4
352.90842	9.4
353.1835	64.0
353.22488	294.3
354.23428	163.1
356.245	371.1
356.35809	66.4
357.21866	127.7
357.25571	67.2
359.14502	110.0
359.19696	131.3
359.23331	33.1
361.21967	152.0
363.20718	112.8
364.21463	50.7
364.2424	54.6
365.25543	90.3
365.76706	12.2
366.22641	86.2
366.25226	411.5
367.23306	89.3
368.21014	84.0
369.25754	65.0
371.23724	43.4
374.26282	42.0
375.22235	267.1
377.2514	33.3
379.26056	90.5
379.29495	46.6
380.25778	120.0
381.25452	111.8
382.21735	66.6
383.23254	242.4
385.56024	18.2
388.23547	144.5
390.24051	78.2
390.28278	73.0
392.2655	162.3
395.25504	50.2
396.23767	136.2
397.24716	102.0
398.25961	65.2
400.98911	49.1
401.24359	61.1
402.24521	103.1
402.29141	33.0
402.43744	13.1
403.23605	98.9
405.22479	77.2
406.27429	63.6
407.26224	57.5
408.23883	260.2
408.31485	7.0
409.25168	265.0
410.25211	56.0
411.26477	155.8
412.27066	47.0
413.23038	56.1
413.28128	306.4
414.29108	15.1
415.26062	99.1
423.25903	157.2
424.26553	42.2
426.28049	35.0
427.26395	111.2
427.32715	111.9
429.27859	189.9
431.2894	104.3
433.2482	209.5
434.28375	95.2
437.29459	96.9
445.31442	60.1
447.31976	122.5
449.23257	36.0
449.2832	92.5
451.29828	256.1
452.30313	108.6
453.30722	188.1
455.29941	69.2
457.31192	92.2
462.24371	81.2
463.29596	148.8
463.33643	85.6
465.25812	170.2
466.31903	153.6
468.29333	69.1
473.3075	114.2
477.32156	74.1
478.30905	40.0
481.30493	40.4
483.31775	118.7
484.30063	44.3
484.33179	41.5
487.32007	148.5
488.32269	138.7
489.33075	303.4
490.3313	90.4
491.34113	69.8
493.52927	59.0
496.43771	37.6
502.34427	68.2
503.31952	134.1
507.35889	61.2
507.42102	64.1
508.336	5.2
509.34253	129.0
509.43765	29.7
510.35281	18.0
519.3891	144.0
521.3866	25.3
538.34393	38.1
539.34448	19.8
547.38782	84.7
548.03827	34.6
553.40417	75.1
563.39471	85.7
565.43677	14.1
565.54797	125.7
566.36639	60.0
566.54993	59.4
567.9184	23.1
581.39874	289.9
581.5473	53.0
581.58228	368.3
582.40308	112.5
582.50385	109.3
582.55981	107.6
582.5993	252.5
582.98956	25.2
583.19934	509.5
583.30847	10.0
583.41034	124.1
583.44244	72.0
583.51239	147.9
583.5943	122.7
584.02246	35.5
584.31586	87.0
584.375	42.5
584.41998	121.4
584.48584	65.3
584.52344	373.9
584.59326	32.1
585.19073	212.9
585.51782	34.1
585.61035	102.0
585.80273	11.0
608.91632	58.6
683.18109	68.6
1146.05383	27.6
1247.54175	38.1
1400.87024	59.9
1485.54297	23.1
1500.46045	60.3
1867.54126	171.3
2796.95801	9.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004P3
PEPMASS=581.399286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 154.1303; sirius atomic difference: 12C, 14H, 2N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004P3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004P3
SCANS=4004
ADDUCT=[M+H]+
EXACTMASS=580.3919859
FORMULA=N/A
SPLASH=splash10-0a4i-0940000000-9261c83d3d02f4078d4c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.07159	86.0
83.08649	88.0
105.0709	237.0
107.08675	115.0
109.10143	2844.0
110.10342	274.0
119.08527	577.0
121.10114	270.0
127.11092	210.0
129.07083	122.0
131.08594	342.0
133.10176	512.0
135.08061	545.0
135.11601	253.0
137.09753	270.0
138.09949	95.0
141.05531	168.0
142.075	120.0
143.08546	575.0
144.08896	118.0
145.06659	88.0
145.10106	546.0
147.08064	765.0
147.11906	129.0
148.08543	85.0
149.09766	328.0
150.09865	85.0
153.09006	77.0
155.08615	190.0
155.10814	171.0
156.09319	188.0
157.10083	712.0
158.10645	360.0
159.08054	558.0
159.11676	263.0
161.097	189.0
162.0979	107.0
169.1003	242.0
170.10715	102.0
171.11694	561.0
173.09767	335.0
173.13263	380.0
174.10019	106.0
174.13731	117.0
175.11075	164.0
179.10498	109.0
181.10066	227.0
182.11226	256.0
183.11484	261.0
184.12459	217.0
185.13156	377.0
186.13432	90.0
187.15233	118.0
192.09157	84.0
193.10074	115.0
194.10693	178.0
195.08263	79.0
195.11685	420.0
196.12242	155.0
197.13222	497.0
198.13522	187.0
199.1105	212.0
199.14734	492.0
200.15131	107.0
201.12914	96.0
205.09949	109.0
206.10779	113.0
207.11832	448.0
208.1212	90.0
209.09421	129.0
209.13287	412.0
211.14655	205.0
212.11803	78.0
213.12628	136.0
215.14169	338.0
219.11856	214.0
221.13274	437.0
222.1378	219.0
223.11328	107.0
223.14633	334.0
224.1535	143.0
225.12604	193.0
225.1666	85.0
227.14006	92.0
233.13268	77.0
234.13943	82.0
235.14909	322.0
236.1545	144.0
237.12369	87.0
237.16425	185.0
239.18025	157.0
245.132	171.0
246.13789	166.0
247.14752	186.0
248.15996	82.0
249.12616	77.0
249.16313	246.0
250.16496	110.0
251.17757	249.0
259.147	109.0
260.15411	145.0
261.1611	342.0
263.14355	180.0
263.17984	552.0
264.18823	224.0
265.1604	83.0
265.19629	147.0
272.15216	81.0
275.1459	83.0
275.17896	268.0
277.19321	249.0
278.20218	82.0
287.1792	188.0
289.19556	338.0
290.19858	80.0
291.20871	178.0
299.17957	123.0
301.1933	180.0
302.9808	80.0
303.20889	138.0
305.18686	77.0
307.22626	92.0
315.20862	179.0
317.2276	93.0
319.20764	139.0
331.20972	109.0
353.26456	308.0
355.24466	215.0
383.27142	96.0
411.26379	198.0
412.27414	105.0
525.34119	88.0
537.29425	132.0
563.38416	117.0
581.39679	640.0
582.4057	264.0
583.41205	139.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004P4
PEPMASS=581.399325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 154.1303; sirius atomic difference: 17C, 14H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004P4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004P4
SCANS=4005
ADDUCT=[M+H]+
EXACTMASS=580.3920245442711
FORMULA=N/A
SPLASH=splash10-060r-1973230000-bd4df491960505807637
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05345	154.9
57.07076	173.0
69.06835	150.9
71.04859	148.1
79.05353	205.0
81.06874	295.8
82.07201	40.9
83.04765	59.1
83.08581	406.1
83.15853	39.1
84.20785	33.8
85.02878	127.4
85.06168	106.4
87.04366	52.6
93.0683	498.6
94.07258	99.1
95.04814	257.8
95.08614	696.4
97.0657	106.8
99.07886	244.7
105.06935	666.7
105.11005	7.0
107.08543	309.4
109.06371	451.3
109.10091	598.5
110.0731	117.0
110.10315	162.0
111.08147	91.4
113.09603	262.0
114.45803	27.1
119.02475	107.1
119.08483	1147.8
119.10696	30.3
119.89697	48.0
120.08772	213.9
121.06466	222.3
121.10059	1957.1
121.16357	38.0
122.10416	195.5
123.04465	140.8
125.00111	197.7
126.09741	23.0
127.11008	127.0
133.06377	148.7
133.09996	536.2
134.10309	126.2
135.08191	125.9
135.11635	338.9
135.2359	29.2
135.42607	28.1
137.09576	464.9
139.07312	257.9
139.11064	70.0
141.09148	97.5
142.93848	79.6
143.08578	106.4
145.1008	653.2
145.37253	56.4
146.1028	81.0
147.07999	471.8
147.11688	227.1
149.09314	76.7
149.13069	110.3
150.09462	111.3
151.1115	220.1
153.08994	160.4
153.12787	206.2
155.10721	160.1
155.22995	58.6
157.10136	588.2
158.10426	92.1
159.02753	70.2
159.0804	113.2
159.11835	288.1
160.11928	235.7
161.09459	828.4
161.133	263.5
163.11192	132.3
165.12773	175.2
167.08096	93.0
167.104	210.3
169.10008	679.8
171.08047	90.9
171.11642	450.8
173.09451	41.3
173.13261	608.1
175.07536	79.6
175.09871	171.8
175.14908	209.2
177.11301	226.6
178.12865	260.7
179.08424	78.1
179.14479	96.6
180.09248	213.4
181.11783	319.8
182.12442	13.0
183.11684	374.1
185.0775	170.7
185.13313	511.9
186.76825	63.0
187.14833	32.0
188.14856	136.1
189.12546	63.9
191.142	949.9
192.11153	102.7
192.1465	129.6
193.06036	316.4
193.10429	65.9
193.1237	26.0
194.10974	190.1
195.1371	124.6
196.12001	218.4
197.13188	194.3
198.05154	116.7
198.14218	240.8
199.14708	134.3
203.14154	345.5
204.14438	102.0
205.14659	51.6
207.17476	59.7
208.11987	314.9
209.13159	662.1
209.14824	211.1
209.34297	29.2
210.13663	58.7
211.14708	308.0
212.11407	92.1
212.14844	150.9
213.13091	68.0
213.16171	113.1
215.14189	372.6
216.14503	69.4
217.11656	17.7
217.15787	269.8
218.16075	57.7
220.1181	85.2
221.13139	374.3
221.15239	660.2
222.15569	284.5
222.1841	14.0
223.14975	338.3
224.14838	102.2
225.12787	158.6
225.16725	51.0
227.14182	175.1
230.15869	43.8
231.17624	33.8
233.15213	330.3
234.13504	117.5
234.15268	178.4
235.14622	137.0
236.1516	135.0
237.12872	377.8
237.16187	369.4
238.16649	102.1
239.14455	183.5
239.17676	123.2
241.15765	49.4
244.12364	454.8
245.15662	85.1
245.19472	11.1
247.1412	245.7
247.16797	73.7
248.15311	570.1
249.16185	350.3
250.16879	194.8
251.09068	77.8
251.1432	109.7
251.17882	288.9
252.14413	178.1
253.1539	84.7
253.17674	250.4
254.09515	74.6
255.13947	193.8
255.17253	179.0
256.12119	132.7
257.18771	248.9
258.18991	221.2
259.14417	116.5
260.12045	15.5
260.15659	120.1
261.15863	407.1
262.16937	468.9
263.18237	35.6
264.18179	106.5
265.14651	188.0
265.1875	252.4
268.11984	35.6
268.17542	67.7
268.2662	95.8
269.18753	306.7
270.18961	132.1
271.11252	234.4
271.14987	198.0
271.17001	155.9
272.16379	98.2
273.1676	38.5
274.16599	302.0
275.18011	348.3
277.16232	53.0
277.1846	94.0
278.19968	75.3
279.20847	134.2
281.19275	41.6
282.19525	162.4
283.20459	140.3
283.28174	73.0
284.20264	64.7
285.18234	300.8
285.22101	11.0
286.18692	39.0
287.17914	313.1
289.19312	241.8
289.25522	9.0
290.19821	127.4
291.17325	69.1
291.20819	55.3
293.15277	84.0
293.1828	298.4
295.20059	141.1
296.22845	58.6
296.29507	29.4
296.41934	20.2
297.1683	143.8
298.16379	234.7
299.1983	402.1
300.14215	82.1
300.1994	218.7
300.29868	31.0
301.19037	70.8
303.20728	129.6
304.21222	118.4
305.18958	31.1
306.19485	275.4
306.22855	19.1
307.19653	180.4
309.22159	42.3
311.19235	38.0
312.18195	104.6
313.20786	126.3
315.20398	94.3
316.21335	233.0
317.19058	46.1
317.22336	221.0
318.19525	73.3
319.20657	100.0
319.22433	53.8
322.22473	235.5
323.17603	60.8
324.20557	162.5
325.18799	39.7
327.17117	86.0
327.20822	211.8
327.23242	76.7
329.18796	263.0
329.22403	138.0
329.2739	6.0
330.23068	263.7
330.2804	12.0
331.16147	200.7
331.23114	104.2
333.21515	90.7
335.22812	59.6
336.20892	203.3
338.21805	71.1
339.20374	92.9
341.2179	119.1
342.25104	82.6
343.20657	134.2
344.22006	146.1
344.25888	7.0
345.21857	116.3
347.23236	63.5
348.24884	102.1
348.39767	25.5
349.21851	99.9
350.24869	95.0
352.23569	53.3
354.19705	237.5
355.24197	411.6
356.21091	104.6
357.23529	35.0
358.24023	48.4
359.23526	103.5
365.24414	279.2
368.24664	39.3
371.23642	126.6
373.24969	415.5
374.25674	83.0
377.24484	117.0
377.28284	126.6
378.25522	24.1
379.25912	51.5
380.26611	222.2
383.25543	122.1
383.28082	81.8
385.26285	27.8
386.28827	70.0
389.24152	115.1
389.27866	175.0
390.25278	48.3
391.25461	134.4
395.26074	216.7
396.2619	51.0
397.2525	62.5
398.25656	154.0
399.27081	209.5
400.20758	50.2
401.27975	56.6
402.28796	132.9
405.26761	256.7
406.27954	37.2
411.26691	274.1
411.30115	207.0
412.2677	119.1
413.28101	84.0
414.2811	147.1
415.26181	83.3
415.30078	13.4
420.30798	38.3
423.74365	134.5
425.27747	166.5
429.27026	55.1
430.27676	343.8
431.30029	24.0
433.28717	47.1
436.27435	146.9
437.29651	142.4
439.30066	212.3
441.27991	92.4
442.28104	43.9
443.29855	256.0
443.32178	143.9
446.31165	159.5
451.29431	129.2
455.18582	42.5
459.28818	63.8
459.33115	17.3
462.32489	65.3
466.28351	38.9
466.3172	41.8
467.29382	181.1
467.34467	11.6
471.12082	21.6
471.29431	38.1
471.32474	182.1
472.33038	246.1
477.30951	102.9
481.33932	168.1
483.32349	98.7
484.36392	102.7
489.33719	115.8
490.35049	28.4
491.35266	54.9
493.34399	96.0
503.3078	83.3
504.31476	28.0
505.33734	75.1
506.18158	28.4
507.32172	116.4
515.49689	138.2
518.35645	39.1
518.68909	83.6
520.4104	206.8
520.46204	125.0
521.42102	77.2
522.34406	147.8
528.43634	204.9
535.39337	39.6
538.33295	52.2
539.27289	104.1
547.35944	183.1
552.38519	97.4
552.50525	37.1
563.38715	555.9
564.30994	70.4
564.39374	501.0
565.40332	293.8
566.41425	116.4
567.44458	230.1
581.23334	52.1
581.34674	189.4
581.39728	1921.8
581.86176	23.6
582.27393	119.1
582.3078	88.1
582.39972	457.0
582.50812	46.2
583.2005	250.2
583.29932	228.8
583.3548	29.0
583.41199	522.9
583.51166	176.1
584.23645	58.4
584.30121	194.2
584.33185	164.4
584.42664	336.2
584.55194	47.2
584.63965	30.0
585.29199	41.7
585.32062	94.7
585.4469	44.7
586.06183	16.0
642.51007	53.7
754.54254	83.9
864.62311	63.7
868.3869	29.0
1613.37341	109.0
1964.99683	17.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004P5
PEPMASS=581.399325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 154.1303; sirius atomic difference: 17C, 14H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004P5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004P5
SCANS=4006
ADDUCT=[M+H]+
EXACTMASS=580.3920245442711
FORMULA=N/A
SPLASH=splash10-05o1-1973120000-0433f50714d6303ebed0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05412	348.9
55.07505	14.0
55.09035	6.1
55.14816	12.0
57.03215	241.3
57.0704	666.4
58.07245	219.1
59.19604	21.2
60.04387	127.4
67.05365	720.5
69.03268	331.4
69.07008	1021.8
69.35959	56.5
71.08382	206.2
77.03745	405.2
79.05405	430.3
80.0573	166.9
81.07003	1005.4
83.04842	637.0
83.08644	454.7
85.0268	167.7
85.06572	685.2
85.10155	133.2
86.06847	314.9
89.05925	67.2
91.05417	284.6
93.06958	1108.9
94.07079	151.0
95.04955	320.9
95.08498	1254.0
95.18005	30.7
96.04427	203.2
96.09451	9.0
97.0649	121.2
97.10023	250.8
99.07875	191.7
101.63713	35.1
105.06953	1043.8
106.07339	283.1
106.09691	5.0
107.04988	16.1
107.08482	3879.9
108.08713	243.1
109.06344	288.6
109.10112	4999.5
109.13844	19.1
109.51597	36.0
110.10392	1063.0
111.07944	323.0
111.11457	43.8
113.09542	268.6
114.09839	111.6
117.07044	219.3
118.07378	254.0
119.08521	3969.9
120.09225	464.5
121.10065	2313.1
121.22968	27.4
121.8876	80.1
122.10344	437.3
123.08031	467.0
123.11609	887.2
124.08181	45.1
124.12	122.9
124.54137	34.1
125.05852	258.2
125.09539	982.8
125.14708	6.1
126.09989	143.2
127.0984	117.6
128.06328	53.3
129.07011	68.6
131.0849	504.4
132.08708	255.9
133.06563	712.5
133.10013	2457.0
133.15097	15.1
133.28754	53.8
134.07175	21.5
134.10362	240.8
135.02199	14.5
135.07903	1190.5
135.1162	1325.3
135.15131	24.0
135.17151	25.0
135.20412	11.6
136.0829	240.5
136.11884	107.6
137.09479	1529.1
137.12865	15.3
138.10095	56.4
139.07422	102.6
139.11099	247.6
141.091	279.5
142.07883	328.0
143.0849	529.4
143.10529	194.7
144.09361	205.2
145.07819	97.1
145.101	1784.1
145.56532	30.3
146.10336	205.5
147.08006	621.0
147.11702	7796.1
147.18394	13.0
147.2514	18.0
147.27231	22.3
147.55516	17.4
148.11911	1263.7
148.21017	24.0
149.09589	351.1
149.13289	734.9
149.17294	8.0
150.10272	172.4
150.12401	125.0
150.13766	138.1
151.07516	288.1
151.11203	863.7
151.14818	202.1
152.06361	9.4
153.09247	731.1
154.09291	112.1
155.08168	273.8
155.10602	1595.8
155.16444	7.0
156.08861	139.5
156.10863	214.5
156.27022	42.6
156.37013	12.1
157.1012	2826.9
157.14925	9.0
158.10606	827.3
158.1524	5.1
159.07857	603.0
159.11714	1755.7
159.16356	6.0
159.22774	28.4
160.08775	43.2
160.12039	178.6
161.09497	680.0
161.13298	1228.0
162.13391	493.7
163.07568	112.3
163.11156	452.0
163.14191	142.2
164.07639	242.2
164.11195	56.5
164.15111	190.0
165.09033	1011.5
165.12469	311.3
166.09477	191.8
167.10585	265.1
168.09174	123.6
169.10051	1333.8
169.44772	58.7
169.68234	40.7
170.1044	276.8
171.0798	157.2
171.11621	2385.4
172.12138	272.2
172.17065	70.6
173.09497	501.3
173.13216	3886.3
173.52451	38.0
173.58859	45.8
173.62981	24.0
174.10419	99.2
174.13455	481.9
174.61203	19.3
175.11111	234.5
175.14658	1000.9
175.20853	6.0
177.09074	477.5
177.12791	427.3
177.16167	225.6
178.07635	149.6
179.08432	152.1
179.10596	684.7
179.14284	84.4
181.10027	289.6
181.12206	453.6
182.10567	12.0
183.07784	180.4
183.11667	1968.4
183.17876	5.6
184.12318	843.2
185.09142	252.9
185.13364	1154.0
185.8149	20.1
186.10133	232.3
186.13437	270.3
187.11038	283.2
187.14819	1285.6
187.17819	36.3
187.22914	17.5
187.90973	17.4
188.11938	58.0
188.14946	298.0
189.12776	705.4
189.16341	267.1
189.20662	6.3
190.09793	186.1
190.13033	187.3
191.1442	1128.1
191.42854	34.7
193.11998	317.9
193.42781	88.5
194.10489	38.3
195.11841	258.2
196.12131	497.2
196.16307	26.8
197.09447	172.0
197.13208	1461.4
197.1721	10.1
197.24503	37.1
198.1037	127.3
198.13565	414.4
199.11143	464.8
199.14841	3014.0
199.36479	24.1
200.11559	168.4
200.15073	700.9
200.19316	19.2
200.48077	18.6
201.08809	88.7
201.12808	1151.2
201.16161	430.9
202.12869	97.4
202.45236	16.7
203.10324	145.7
203.14279	882.9
204.14622	65.6
205.09697	65.2
205.1227	157.0
205.15907	987.5
207.11737	1311.3
207.13441	687.1
208.12425	226.2
208.1409	370.7
209.13297	1591.7
210.13754	572.7
211.11201	355.2
211.14851	1444.7
212.11684	112.5
212.15022	325.6
213.12675	800.3
213.16313	432.7
214.13638	139.3
214.16196	78.8
215.10555	45.9
215.14345	735.7
216.14548	83.2
217.15823	5235.3
218.16483	181.3
219.11884	92.5
219.13771	268.6
219.1732	193.4
220.12286	334.2
220.13808	129.3
221.13354	1865.0
221.15298	1670.4
222.15602	360.6
223.12375	172.8
223.14934	1309.0
223.21689	26.7
224.15326	216.2
225.12735	964.3
225.16225	707.0
225.57938	72.9
226.13335	24.2
226.16818	78.4
226.41519	28.1
227.1067	87.5
227.14307	462.3
227.17921	215.0
227.74586	98.4
228.17842	158.3
229.15817	553.0
230.10486	109.2
231.11435	282.1
231.1308	132.1
231.17554	169.2
232.12457	90.7
233.13229	1147.7
233.15155	477.9
233.62477	53.2
234.13747	142.4
234.15829	220.3
235.11198	177.6
235.14737	1113.7
235.35413	40.3
236.15768	141.8
237.1265	321.2
237.16345	1217.7
238.14217	264.2
238.16728	220.9
239.14435	341.2
239.18018	990.9
240.14987	26.1
242.12256	119.9
242.16016	259.9
242.25459	30.3
243.13518	244.4
243.18471	57.8
244.13931	72.4
245.13435	420.3
245.15285	533.4
245.18576	137.4
245.28178	6.1
245.46187	18.0
246.14029	68.8
247.14758	596.3
247.16469	382.2
248.15416	859.9
249.12653	278.3
249.16219	831.9
250.16891	232.2
251.14114	105.4
251.17934	559.1
251.44894	61.9
251.76796	31.2
252.1815	114.0
253.15991	337.7
253.19473	931.0
253.25275	180.7
253.92833	35.3
254.19795	148.1
255.17488	541.8
256.18173	120.0
257.13205	346.2
257.15277	276.6
257.18948	166.0
257.42886	27.2
258.13934	129.8
258.19431	94.7
258.36639	46.4
259.14862	804.6
259.20642	95.3
260.15628	132.4
261.16071	867.2
261.18442	130.4
261.74548	24.0
262.17014	325.6
263.14163	63.5
263.17932	1312.5
264.18463	541.4
265.15485	537.4
265.19449	1385.4
266.16629	192.2
266.19531	173.6
266.24374	165.5
267.17096	523.1
267.20874	95.1
268.18289	230.6
269.03714	25.0
269.18674	396.3
270.15683	190.9
270.19351	454.2
271.14352	150.3
271.16852	313.5
271.20731	142.0
272.15219	98.2
273.13229	187.4
273.16449	1004.8
273.82281	43.0
274.16376	308.9
274.19672	13.1
274.27234	137.4
275.14227	284.8
275.17917	1222.4
276.18491	301.7
277.16013	279.2
277.19418	1454.3
277.24945	140.5
277.50955	33.1
278.19751	535.1
278.29739	40.3
279.13898	250.7
279.20987	413.2
280.17609	181.4
281.19009	735.6
282.19556	328.8
283.17087	169.1
283.2052	1441.1
283.26312	104.0
284.15631	325.0
284.21033	426.3
285.15982	253.8
285.18484	518.3
285.22098	164.0
285.45148	10.7
286.18814	384.9
287.1788	504.2
287.1987	390.5
287.44748	5.0
287.73788	48.1
288.14548	255.8
288.18683	290.0
289.14886	45.4
289.19522	1078.3
289.95676	29.0
290.16614	54.1
290.19681	247.7
291.17419	434.7
291.20895	200.0
292.17725	79.3
292.21219	229.2
293.15155	115.0
293.18826	509.3
293.21545	161.2
294.19547	413.5
294.22763	168.0
295.20502	530.5
296.17551	55.2
296.99573	30.5
297.15521	94.4
297.18713	98.3
298.1882	111.1
299.19849	576.7
299.79257	14.3
300.18146	146.6
300.20633	359.7
301.15784	144.8
301.19424	727.8
302.16321	339.1
302.19901	285.8
302.29489	21.8
303.20471	124.7
304.18289	61.6
304.21567	165.8
304.68594	16.0
305.18521	136.1
305.22351	186.9
306.189	152.3
306.23508	60.2
307.14746	109.0
307.20255	128.2
307.24295	233.9
308.21469	86.6
309.17996	94.1
309.21884	127.4
310.1702	171.5
310.1882	131.4
310.22552	166.2
310.31659	126.0
311.17459	244.8
311.19659	186.1
311.29031	46.5
312.20297	423.5
312.24762	17.1
313.1575	112.5
313.19162	344.5
313.21268	155.0
314.19632	235.0
315.16705	174.1
315.20956	1177.5
316.17941	96.7
316.21063	660.8
317.19281	399.8
317.22403	232.9
317.38977	23.3
318.19662	75.4
318.22739	432.4
319.20193	166.3
319.23148	37.0
320.21426	151.0
321.03995	58.4
321.20999	172.1
322.16245	186.3
322.22485	215.3
323.19693	164.0
323.23654	254.9
325.1954	403.2
325.2363	311.3
326.21298	133.2
327.20895	586.4
328.11896	53.7
328.18427	54.2
328.21335	67.6
329.18527	207.2
329.22626	1018.2
329.67664	25.4
329.70914	33.2
330.23422	618.9
330.30301	6.2
331.16751	183.5
331.23987	457.7
332.2088	11.0
332.24326	317.3
333.18866	9.0
333.21707	408.9
334.18539	83.0
334.22989	125.0
335.23267	166.9
335.26511	171.1
336.23547	164.4
337.20969	6.2
338.19989	136.1
339.17007	165.0
339.20673	212.9
339.22913	151.0
340.2153	43.0
340.38828	49.6
341.18561	94.8
341.22888	265.0
342.23145	168.2
343.23938	408.6
344.16891	59.8
344.21222	214.1
344.24179	238.3
345.22195	507.7
345.25366	663.2
346.22583	282.3
346.25589	155.8
347.23468	365.0
347.29459	75.6
348.24432	513.1
349.22189	33.0
349.25171	345.1
350.22995	92.1
350.2576	117.5
351.23334	204.7
352.23764	411.4
353.24084	98.5
354.23291	164.3
354.30545	23.0
355.20215	34.0
355.24066	676.1
356.21698	30.5
356.2446	91.1
357.24503	161.7
358.22226	157.1
358.246	96.6
359.23434	472.0
360.25104	230.7
361.21335	31.1
361.25195	425.5
362.25391	336.2
363.22543	130.8
363.26419	380.8
364.26456	161.1
365.21811	159.8
365.24838	133.8
366.25058	76.1
367.20837	37.0
367.24026	179.8
367.26236	89.2
368.24255	90.2
368.92841	28.1
369.25577	71.0
370.05057	67.4
370.21777	52.1
370.26532	117.9
371.26236	195.4
372.24948	192.6
373.2572	264.6
375.22821	92.4
375.26352	303.5
376.22733	207.6
377.24438	177.1
378.2514	328.8
379.26532	158.1
381.22464	136.2
381.25751	71.0
382.2634	106.4
383.24774	161.3
383.26614	199.3
384.27496	129.9
384.42825	24.1
385.21851	94.6
387.26712	55.8
389.24756	407.0
389.28207	144.3
390.25391	74.0
391.26135	206.1
392.26254	285.5
393.272	16.0
394.2583	22.2
395.27106	293.6
396.27426	69.1
397.25204	95.6
398.25272	125.5
398.27484	158.3
399.26279	154.1
400.27484	73.8
401.21622	46.1
401.28317	131.4
402.29425	224.7
403.30627	111.1
405.25644	72.0
407.16299	173.6
407.27341	339.3
408.29642	33.7
409.25418	181.5
409.28723	113.3
410.27371	59.2
411.26755	421.6
411.30496	100.5
412.27164	248.6
412.36697	40.3
412.95267	28.4
413.2771	114.1
413.3074	116.2
414.2847	187.7
415.29343	15.0
416.27194	141.1
417.27856	59.5
418.28067	62.6
419.26138	33.0
419.28342	97.2
420.27948	32.4
421.27036	45.0
422.29172	144.2
423.28632	400.0
424.28751	128.1
426.25131	20.1
426.28546	185.4
427.29803	167.5
429.27527	402.2
429.31873	67.4
430.28287	128.2
430.31778	98.7
431.29156	171.1
431.48074	66.0
436.29092	84.4
436.43469	130.3
437.76917	51.2
438.30511	243.7
439.29712	107.0
440.2663	29.3
440.31006	21.0
441.27371	262.7
441.93762	32.1
442.28381	116.4
442.32065	64.7
443.2951	230.3
444.30057	341.0
445.30478	118.1
447.29404	206.0
449.30377	54.9
450.28793	224.4
451.16971	94.4
451.30051	116.3
452.30032	10.9
453.23737	108.8
453.306	433.8
455.29996	117.8
456.2944	131.5
457.3042	119.4
458.30814	58.1
460.31467	65.0
461.31094	54.6
462.31073	148.1
464.32718	38.3
466.25342	17.0
466.30643	104.2
469.29788	90.9
470.31433	91.2
471.32837	347.4
472.3287	618.2
473.28055	52.4
473.33728	64.5
473.39462	125.4
474.28653	76.6
474.30914	86.0
475.32431	131.1
476.32861	178.1
476.53674	25.1
477.32751	145.8
478.35147	91.0
479.32965	217.3
479.39325	10.0
480.332	124.8
481.31308	126.7
481.34317	149.3
482.31174	39.1
483.32809	166.7
484.32898	211.0
487.32373	299.2
488.30725	43.8
489.09702	55.0
489.3345	1991.3
490.0889	26.5
490.33917	907.8
491.34979	392.6
491.99362	40.6
492.35211	110.4
493.67261	48.0
495.31924	176.6
497.33969	145.4
497.42438	6.0
501.22156	67.2
502.34509	508.7
503.34756	27.1
504.36047	160.1
507.32538	217.2
507.35831	103.5
508.32608	237.0
509.32941	109.2
513.14893	19.1
521.35175	173.5
522.34412	147.8
522.39124	83.0
523.3504	179.4
523.39105	258.0
523.901	56.1
525.34009	188.4
525.37006	101.7
526.34045	250.7
527.33545	46.7
528.36133	71.9
529.4519	39.1
530.36401	66.2
535.38977	246.1
536.35675	66.9
536.3949	123.7
537.43201	77.1
539.37976	45.0
545.37518	203.6
546.38037	106.7
547.34332	47.0
547.38824	60.4
548.35724	220.8
549.06818	37.1
549.35962	148.2
549.40601	61.8
549.45911	44.0
551.97559	181.0
563.31952	33.8
563.38702	2104.9
563.78149	36.1
564.35095	32.4
564.38928	1555.9
564.51605	32.1
564.81329	29.0
565.40118	828.4
566.40088	264.5
566.56549	59.2
566.60016	16.4
567.37604	83.1
579.38666	145.0
581.03229	25.5
581.39807	7405.6
581.5014	28.9
581.54865	40.8
581.84503	30.0
581.97095	56.7
582.3562	103.0
582.40204	4821.5
582.58289	51.1
582.61707	34.8
582.99396	23.0
583.19629	371.4
583.23407	134.1
583.29706	231.3
583.34521	113.9
583.41211	2125.9
583.49286	128.4
583.54071	121.1
583.6026	190.4
583.96759	54.2
584.19476	92.2
584.28699	30.2
584.32855	45.6
584.41547	626.8
584.45782	200.0
584.51447	34.9
584.55878	239.9
584.6181	27.4
584.70685	12.3
585.19952	188.5
585.24481	56.3
585.30841	130.5
585.36987	109.7
585.42169	190.1
585.55597	53.3
591.02588	5.0
605.84253	16.4
705.40997	88.2
784.05438	110.1
1094.11047	6.1
1785.54822	26.1
1918.06848	120.9
1926.53748	54.0
2174.33374	65.3
2180.15479	53.1
2198.79443	6.8
2332.65698	175.5
2435.24731	47.2
2746.02759	32.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004P6
PEPMASS=581.399601
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 154.1306; sirius atomic difference: 17C, 14H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004P6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004P6
SCANS=4007
ADDUCT=[M+H]+
EXACTMASS=580.392301105721
FORMULA=N/A
SPLASH=splash10-001i-1962140000-05b7c9318cc4b4acba3d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05282	384.5
57.03296	470.0
57.05909	6.2
57.07011	371.9
57.28637	39.7
58.07447	35.2
59.04885	817.7
67.05501	662.2
67.0996	9.0
69.03308	280.3
69.06996	1468.8
71.04863	405.8
71.08327	126.5
77.03963	151.6
79.05318	264.1
81.07072	1173.0
81.09275	73.1
82.07387	20.8
83.05005	242.2
83.08578	802.2
83.13177	7.0
83.34245	100.0
85.02815	66.1
85.06458	500.5
85.22212	42.6
89.0595	482.6
90.06223	38.4
91.05363	229.2
93.06931	2313.7
94.07304	321.7
95.08479	1065.0
96.08881	337.1
97.06439	100.2
97.09961	32.2
99.07851	72.5
100.11047	179.6
102.84584	6.1
105.07011	1435.9
106.04988	260.3
106.07168	145.6
107.04989	54.3
107.08562	1159.9
108.08836	395.3
108.31557	38.2
109.10118	6690.3
109.38876	60.0
109.55598	35.0
109.7634	56.8
109.83626	106.2
110.10455	881.7
111.08097	1006.4
111.10701	175.3
112.08362	220.2
113.09516	413.1
115.05432	128.5
117.06818	128.3
118.07591	101.2
119.08508	2986.3
119.13717	11.0
119.26604	9.2
119.36865	13.0
120.0881	609.7
121.10025	2317.0
121.1515	7.4
121.6534	9.0
122.10613	151.3
123.07949	491.1
123.11725	398.2
123.2888	8.0
125.05797	164.0
125.09634	1025.5
126.10136	65.3
127.07496	34.1
127.11083	325.9
127.53751	27.0
129.05322	81.5
129.07271	102.0
131.08574	682.5
132.0925	122.5
133.06586	302.2
133.10078	2848.5
134.0705	85.2
134.10455	411.8
135.07941	1362.2
135.11671	2711.1
135.15942	23.6
136.11891	244.5
136.13376	47.0
137.05316	257.2
137.09537	1606.6
137.13121	324.1
139.07445	212.8
139.1106	620.4
140.11378	91.1
141.69232	48.7
142.07727	14.3
143.08519	843.8
144.09509	104.5
145.1011	4504.4
145.14188	15.1
146.10553	1356.2
147.07982	792.8
147.11731	1338.4
148.0818	144.8
148.12082	455.5
148.20587	5.0
149.09648	777.8
149.13202	697.4
149.50891	75.9
150.06441	46.3
151.07509	200.1
151.11116	758.8
151.1512	8.0
152.11613	148.1
152.75003	43.6
153.09317	248.0
153.64021	12.1
155.08681	290.1
155.1053	1017.0
156.09264	133.3
157.10068	3037.3
157.1208	1186.8
157.37303	76.2
157.48018	33.2
158.10471	991.2
159.07889	746.6
159.11613	1877.0
160.11919	281.0
161.09589	665.5
161.13252	2232.6
161.46111	18.2
162.13535	307.9
163.1127	165.0
163.14003	176.2
164.11417	169.9
165.07202	274.0
165.08784	170.0
165.12599	340.2
166.1299	190.0
167.08359	87.9
167.10637	315.8
169.10176	869.1
169.27589	112.1
169.86368	21.5
170.10394	306.0
171.07959	293.0
171.11661	2350.6
171.15234	19.0
171.53899	13.0
172.11974	608.0
173.09518	543.3
173.13217	3508.9
173.18135	7.0
173.46957	11.0
174.13458	554.9
175.07324	104.9
175.11215	595.1
175.14793	1074.0
176.13438	97.6
176.15305	26.1
177.0909	272.2
177.11406	173.3
177.16229	183.9
179.08609	298.2
179.10493	143.5
179.14009	55.2
181.10197	320.0
181.12247	501.1
182.10957	355.2
183.11612	1800.0
184.12338	212.1
185.13359	1048.1
185.18069	8.0
185.28001	11.0
185.40131	12.3
186.13382	47.6
186.16568	17.3
187.11028	638.2
187.14732	547.7
188.15324	211.0
189.09271	69.1
189.12772	1252.2
189.16034	93.3
189.52324	30.5
189.61415	14.1
190.13126	201.1
190.16615	132.9
191.10733	195.8
191.14246	114.0
192.09186	261.6
192.14761	112.9
193.10091	578.2
193.12431	98.7
194.10728	429.3
194.13394	13.0
195.11491	2032.6
196.09183	180.9
196.12238	672.9
196.19226	5.0
197.13181	4207.8
197.20631	7.1
198.10501	14.1
198.13731	929.6
199.10919	90.4
199.14798	2171.1
199.20525	20.1
199.6584	8.0
199.92723	23.1
200.12093	251.7
200.15053	404.4
201.08543	66.6
201.1246	288.4
201.15352	187.0
202.17017	120.2
202.92711	15.1
203.10057	80.5
203.14149	657.3
203.16974	33.1
205.12134	298.7
205.15962	139.8
206.10794	208.0
206.1674	133.2
207.11723	927.1
207.13445	521.9
207.19775	164.6
207.50182	22.1
208.12018	417.0
209.09953	45.2
209.13171	3232.8
210.13564	1322.5
210.19858	8.0
210.48636	49.2
210.71278	18.0
211.10645	66.0
211.14856	2128.3
212.11237	54.9
212.15274	296.1
213.12553	462.1
213.16116	706.2
214.12714	177.2
215.14204	1064.0
215.21078	9.2
216.14632	387.9
217.12187	155.5
217.15869	1115.7
217.19875	77.2
217.63905	17.4
218.12526	150.5
218.16251	149.5
219.11444	321.8
220.12741	126.2
221.13109	1435.8
222.13892	320.5
222.15475	271.1
223.11256	142.4
223.14771	1043.2
223.19125	12.2
224.15569	158.9
224.40135	27.0
225.12631	517.0
225.164	370.7
226.12904	609.2
226.14624	374.8
226.16382	183.5
227.1433	356.4
227.17638	251.4
228.181	58.6
229.15875	393.1
230.16722	206.3
230.73369	29.4
231.11478	101.1
231.17148	134.1
232.12329	271.4
233.13173	496.4
233.15332	768.6
233.18611	129.3
233.23184	6.1
233.82228	67.4
234.14062	220.2
234.27327	35.3
235.11009	228.4
235.14864	1126.5
236.15504	169.3
236.31566	18.1
237.12589	137.2
237.1633	1325.2
237.64197	13.8
238.16644	500.4
239.14452	148.8
239.17847	759.4
240.1512	102.4
240.18234	211.1
241.12363	111.3
241.15715	111.3
241.19545	35.2
242.13025	84.1
242.16783	41.0
243.17126	63.0
244.13568	95.3
245.13284	608.2
245.15273	357.5
245.19026	237.3
246.13429	156.3
247.10828	16.2
247.14961	462.4
247.16763	184.6
248.15733	315.9
248.33621	34.4
249.10321	133.3
249.16602	844.1
250.13078	112.1
250.16507	417.3
251.1409	172.7
251.17963	791.2
251.21359	8.6
252.1442	312.2
252.18848	201.2
253.15979	273.5
253.19592	500.5
254.1454	12.1
255.17133	393.3
256.11862	223.8
256.17587	75.0
257.12793	112.0
257.15469	260.2
257.18991	556.8
258.14304	20.0
259.14828	168.8
259.20697	67.2
260.15631	401.8
260.56342	22.9
261.12244	89.4
261.16489	886.0
262.16956	640.6
262.93869	17.1
263.14182	418.1
263.17877	970.7
264.1405	60.6
264.18506	907.0
265.16052	175.6
265.19376	512.7
265.73132	23.6
266.10547	77.4
266.16714	45.4
266.20004	58.0
267.17413	639.2
267.23199	10.4
267.47137	37.3
268.1828	83.2
269.19073	569.1
270.13889	34.2
271.16815	264.8
271.68298	63.7
272.14929	84.9
272.16882	62.2
273.16269	1275.6
273.96085	88.1
274.1662	159.3
274.19681	95.1
275.1795	972.8
276.1459	45.3
276.18402	183.3
277.1561	130.3
277.19434	992.0
277.27225	14.0
278.16217	65.2
278.2027	64.6
280.1832	144.0
280.21671	64.4
281.18927	817.9
282.19598	427.6
282.22183	148.6
282.44601	12.1
283.14871	370.6
283.20264	570.8
283.26355	4715.1
283.33148	9.5
284.15601	328.4
284.20694	104.1
284.26703	794.4
284.47031	33.5
285.18564	262.1
285.26791	55.4
286.16791	339.8
286.1908	97.2
287.18118	1102.5
288.18869	157.8
289.07886	114.9
289.12585	26.5
289.19522	702.4
290.20148	89.0
291.17374	101.3
291.20834	342.4
291.99884	92.1
292.1785	294.7
292.2132	328.3
293.15204	134.4
293.18903	91.7
293.21231	19.2
294.1951	104.3
295.20325	224.4
296.15811	59.4
296.20987	237.7
297.12753	48.1
297.16299	103.0
297.22049	264.7
298.16916	159.5
298.1954	104.2
299.17844	509.4
299.20044	1668.0
300.18521	158.9
300.20419	223.7
301.19382	528.3
302.19708	244.1
302.23889	13.4
303.17242	292.1
303.2095	524.1
303.30511	201.6
304.18271	126.0
304.21442	322.3
305.18723	272.0
305.22702	152.1
305.26715	6.1
306.22855	23.0
307.14609	226.8
308.2178	199.0
309.16534	250.4
309.2168	83.7
311.17969	172.5
311.19855	93.0
311.2952	68.9
312.21078	48.0
313.19388	478.8
314.1947	75.8
314.2218	180.2
315.17166	94.9
315.20901	479.1
316.17917	107.1
316.21915	134.8
317.18549	41.3
317.22375	318.1
318.22607	35.0
319.2066	365.0
319.24124	131.2
319.43686	75.0
320.29507	84.5
322.81137	60.7
323.19965	264.3
324.18024	109.3
325.14734	119.1
325.19415	384.9
325.21722	332.5
326.22183	129.8
327.17862	59.2
327.20901	394.0
328.21686	158.1
328.28464	30.6
329.22504	317.5
329.3663	43.4
330.23413	332.0
331.20709	172.3
331.23541	241.8
333.22052	107.2
334.23013	43.5
335.23264	618.9
336.5397	59.0
336.72464	94.0
337.02448	37.0
337.21356	259.6
337.24796	18.0
338.21997	226.3
339.20749	184.1
339.23349	140.2
340.21744	175.3
341.22363	283.5
342.19632	29.5
342.22449	16.0
343.24271	423.5
344.24619	132.1
345.23288	82.3
346.22717	507.2
347.23645	208.1
348.13177	44.0
348.23682	406.6
349.25092	107.4
350.21768	97.4
350.25708	257.1
351.23148	160.4
352.22952	93.5
353.22681	69.1
354.12891	79.1
354.23871	46.8
355.16946	89.0
355.20853	31.0
355.23969	640.2
356.24411	86.0
357.22626	68.3
357.25336	86.6
358.22803	146.0
359.2352	248.1
359.28516	76.8
359.59082	64.8
360.2435	145.1
361.2533	145.8
363.23038	327.0
364.23785	180.0
365.24686	261.1
365.53848	50.5
367.24167	48.4
368.26874	75.3
369.25812	76.4
370.26614	125.7
371.23734	46.2
373.21921	63.0
373.25192	166.0
373.45419	49.1
374.26047	11.0
375.21243	69.3
375.26694	111.4
376.23587	83.3
378.24722	158.0
379.24127	325.4
380.24109	55.3
381.21863	151.0
382.22403	27.4
383.23508	131.6
383.27325	336.5
384.27512	79.5
385.25079	32.0
386.26093	63.1
387.26498	57.9
389.25165	160.6
390.18399	86.2
393.08807	90.4
393.24988	156.3
394.25287	189.2
395.27103	61.0
396.24188	256.5
397.25204	131.1
398.25159	137.5
399.26462	138.7
399.51709	27.6
400.39743	58.3
401.00046	58.7
401.21014	130.3
401.24152	106.9
401.28671	83.8
402.25458	87.6
402.2836	111.1
404.2655	135.7
404.30667	34.1
405.22849	46.3
405.27225	38.0
405.95981	21.4
406.25781	83.2
407.26663	58.2
408.242	60.7
408.28412	16.1
408.5094	91.1
409.24664	52.1
409.28638	180.6
411.22858	47.4
411.26898	166.2
411.30881	49.0
411.56271	45.3
412.27414	131.5
413.2865	60.7
414.28763	109.0
415.15173	9.6
415.2662	134.6
415.28967	83.8
415.33649	143.7
420.29395	148.2
422.38367	31.1
422.65479	27.0
422.99811	49.1
423.24921	90.4
424.29037	67.4
425.28159	272.0
425.94608	27.4
426.28769	53.8
428.26901	117.0
428.30112	137.2
429.24875	108.2
429.31201	265.4
429.36838	8.0
431.29044	113.9
432.29758	89.0
433.20068	164.1
433.27951	57.4
434.27118	25.2
436.2211	160.6
439.29889	185.2
441.3248	33.1
442.28824	94.0
443.28757	101.2
445.31284	103.9
446.31763	63.1
447.21222	237.0
448.22058	252.0
449.23166	54.1
449.28036	86.3
451.24237	242.6
452.24695	54.2
452.32013	29.5
453.31796	79.4
455.29028	35.6
456.30145	138.6
457.2355	86.4
457.31189	516.7
458.3074	213.9
458.3746	9.0
459.49438	15.7
461.28442	59.0
461.32281	14.7
463.31805	237.7
464.29709	16.2
464.44113	51.3
465.22833	97.3
467.24564	103.1
468.2966	39.5
469.31442	55.9
471.32462	221.0
472.32922	350.8
473.33115	227.1
475.24213	61.6
475.31631	154.0
476.19806	94.3
476.32135	330.0
477.26486	959.9
477.34293	101.2
478.17856	7.6
478.26807	326.0
478.46857	69.2
479.26453	35.8
480.21112	86.8
480.24411	43.9
481.3125	35.0
481.35223	104.0
482.30896	92.2
485.33981	173.8
486.31747	11.3
487.3157	71.4
488.25192	76.2
489.30627	89.6
489.34372	45.4
490.34198	394.8
491.34387	207.0
492.20776	212.1
492.36075	39.1
493.30951	35.0
495.32617	49.3
495.35947	349.7
496.24963	24.1
497.33282	136.9
500.85968	89.6
503.24097	483.9
504.24841	321.9
504.27945	105.1
505.25903	632.5
505.34525	74.4
506.25833	62.8
506.3783	10.7
507.2767	169.2
507.36322	196.3
508.26611	89.3
508.31729	61.2
509.23499	69.6
509.29111	154.1
509.3345	201.3
509.37906	10.4
510.29074	108.8
510.3436	117.4
512.32202	62.5
513.35242	28.3
521.33618	130.0
523.35345	163.4
524.35913	263.6
525.35895	28.7
526.18738	23.2
526.33606	59.8
527.47876	52.0
531.2345	148.3
531.36456	60.1
532.23663	335.0
532.26245	91.0
534.30176	69.1
535.27148	328.7
536.3913	126.1
537.28113	180.2
537.83246	31.1
538.23566	127.0
538.27838	153.4
539.24652	406.6
539.49384	42.0
540.25366	164.1
545.38177	163.0
546.38104	308.0
548.38477	67.3
549.24969	2175.5
549.36688	241.1
549.51611	31.0
549.565	43.0
550.14856	79.8
550.25446	1346.4
550.36444	115.3
550.45831	43.0
550.60742	25.0
551.25372	339.9
551.40747	52.0
553.28986	296.6
554.22845	120.2
554.30542	47.2
555.29858	13.0
563.2619	385.0
563.38678	1496.6
563.4762	8.0
564.26398	236.9
564.39319	308.2
565.39954	400.5
565.42847	300.3
566.0495	21.6
566.24298	47.9
566.28558	47.4
566.42548	154.2
567.25897	216.5
567.2937	75.0
567.33496	12.4
567.37683	291.0
567.44263	41.2
568.38031	102.1
581.27557	13513.8
581.39746	1493.4
581.59711	81.4
581.6507	72.5
581.76776	99.3
581.90088	23.8
582.07782	70.8
582.13733	24.0
582.2796	7744.8
582.40485	1767.8
582.54724	113.5
582.70886	30.3
582.75067	22.0
582.98138	22.5
583.10876	34.4
583.19623	252.1
583.28021	2150.0
583.34497	90.6
583.40771	1190.4
583.48962	110.1
583.5401	31.6
583.65759	45.9
583.94336	26.5
584.06866	75.1
584.13104	6.1
584.20282	16.0
584.23657	194.0
584.28375	300.9
584.36084	43.2
584.41522	485.0
585.24713	88.1
585.29559	63.4
585.33832	48.2
585.41333	163.1
585.49292	76.1
593.45276	45.1
617.18384	26.8
643.23254	18.1
740.90527	16.3
834.46259	102.7
981.66528	52.7
983.72278	18.8
1205.27966	22.2
1241.1958	46.0
1284.29004	38.8
1290.77673	8.0
1457.89795	39.9
1551.98132	54.4
1579.13647	21.4
1745.22607	31.3
1754.82324	56.0
1828.32996	40.0
1978.66333	17.1
2042.64673	83.5
2250.23511	68.0
2318.09302	46.7
2503.15771	14.3
2694.80786	56.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004P7
PEPMASS=581.418698
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 154.1497; sirius atomic difference: 12C, 20H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004P7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004P7
SCANS=4008
ADDUCT=[M+H]+
EXACTMASS=580.41139814
FORMULA=N/A
SPLASH=splash10-001i-1962020000-889bb4296a7a9eb5d361
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
67.01739	139.0
69.03277	130.0
77.0027	109.0
79.01839	257.0
80.02415	136.0
81.03345	383.0
82.0376	83.0
83.05128	183.0
84.99419	172.0
91.0211	1128.0
92.02635	142.0
93.03593	556.0
94.03964	98.0
95.05278	1108.0
105.03783	1195.0
107.0535	854.0
108.05539	68.0
109.03296	78.0
109.07081	470.0
110.07361	69.0
111.04795	140.0
113.06692	179.0
117.04085	543.0
119.05639	1249.0
120.05966	109.0
121.07217	1293.0
122.07639	123.0
123.08882	160.0
125.06467	79.0
128.03392	138.0
129.04115	293.0
130.05116	160.0
131.05763	1217.0
132.06174	168.0
133.07407	1748.0
135.0518	248.0
135.08922	939.0
136.05786	80.0
137.06894	71.0
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141.04312	87.0
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585.39514	85.0
585.48657	185.0
586.40796	76.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004P8
PEPMASS=582.404736
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 155.1357) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004P8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004P8
SCANS=4009
ADDUCT=[M+H]+
EXACTMASS=581.397436345844
FORMULA=N/A
SPLASH=splash10-06di-1951000000-624acb10dcd61c860710
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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54.14571	2318.6
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120.08986	2121.2
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123.08081	13685.7
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186.1405	1404.9
187.11194	4500.9
187.14838	2684.8
188.11949	1375.5
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190.13597	8731.1
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325.21609	6026.5
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337.21686	10482.3
339.20862	1572.3
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359.23694	3129.3
365.24731	8693.3
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431.25778	2349.3
436.29944	3231.8
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469.31024	4462.5
473.30508	1706.2
475.31799	1495.1
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489.33884	4028.8
490.34003	2535.8
502.34076	5299.2
549.37012	3092.7
567.38348	14965.8
582.40656	10109.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004P9
PEPMASS=582.404162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 155.1352; sirius atomic difference: 8C, 17H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004P9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004P9
SCANS=4010
ADDUCT=[M+H]+
EXACTMASS=581.396862
FORMULA=N/A
SPLASH=splash10-0i7j-0696210000-4c1495ed4c5f630edfcd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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215.14363	332.0
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1981.21631	120.0
END IONS

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PI=Pieter Dorrestein
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447.34491	3814.9
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490.33664	2809.8
502.3421	16364.5
549.37115	2066.3
567.38171	12698.9
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BEGIN IONS
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PEPMASS=582.405392
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PB
SCANS=4012
ADDUCT=[M+H]+
EXACTMASS=581.39809153
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1971.54297	180.0
1984.68982	256.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004PC
PEPMASS=582.405675
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 155.1367; sirius atomic difference: 8C, 17H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PC
SCANS=4013
ADDUCT=[M+H]+
EXACTMASS=581.398374690542
FORMULA=N/A
SPLASH=splash10-0fka-0952000000-6ed646bb0a02e8e60d4d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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429.27896	6705.1
434.28204	6289.9
444.30161	27199.5
490.3429	9496.5
582.40881	32791.3
585.92108	3887.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004PD
PEPMASS=582.406128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 155.1371; buddy atomic difference: 15C, 13H, 3N, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PD
SCANS=4014
ADDUCT=[M+H]+
EXACTMASS=581.398827802799
FORMULA=N/A
SPLASH=splash10-0a59-2960000000-57c40832ed30160d8c3b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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119.08611	46702.8
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275.17804	8206.1
276.18533	3644.7
277.1937	10569.2
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283.26202	154180.4
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287.17719	9127.7
288.18607	5711.4
289.16296	3872.1
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291.17413	4221.8
295.20709	6693.9
297.16022	4836.3
299.177	4927.5
300.1857	3943.4
301.19455	6695.5
303.21252	7393.8
307.20255	4030.5
312.18536	4262.5
313.19226	6984.6
315.21021	3489.2
317.2262	4455.9
319.20749	5520.6
321.21829	6714.7
327.20886	3732.4
329.22787	4160.8
335.23529	3487.5
341.22336	3782.7
345.22174	5305.1
347.23813	4863.8
352.2442	4698.6
487.31927	7601.3
549.38013	4432.7
567.38562	8855.6
568.32251	3764.6
582.40442	28524.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004PE
PEPMASS=582.406589
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 155.1376; buddy atomic difference: 15C, 13H, 3N, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PE
SCANS=4015
ADDUCT=[M+H]+
EXACTMASS=581.39928936
FORMULA=N/A
SPLASH=splash10-0600-1984210000-4bd880cd22a4ca70a437
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 155.1378; sirius atomic difference: 9C, 17H, 1N, 1O; buddy atomic difference: 15C, 13H, 3N, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PF
SCANS=4016
ADDUCT=[M+H]+
EXACTMASS=581.39948077
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 155.138; sirius atomic difference: 9C, 17H, 1N, 1O; buddy atomic difference: 15C, 13H, 3N, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PG
SCANS=4017
ADDUCT=[M+H]+
EXACTMASS=581.39973114
FORMULA=N/A
SPLASH=splash10-05g0-1985200000-ae63d1864e10c4aaecc4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004PH
PEPMASS=582.407344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 155.1383) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PH
SCANS=4018
ADDUCT=[M+H]+
EXACTMASS=581.400043906069
FORMULA=N/A
SPLASH=splash10-000i-7952110000-bb32a07bfec6bf6a4907
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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85.06494	9666.9
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564.47412	4483.8
565.46759	5208.3
567.38593	22168.2
582.40747	42955.4
582.4989	5782.1
606.39777	3524.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004PI
PEPMASS=582.407966
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 155.139; sirius atomic difference: 9C, 17H, 1N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PI
SCANS=4019
ADDUCT=[M+H]+
EXACTMASS=581.40066612
FORMULA=N/A
SPLASH=splash10-0aou-1961000000-a67b6f32e0dcb0ede066
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis
IONIZATION=ESI
CHROMATOGRAPHY=LC
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585.44849	281.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004PJ
PEPMASS=583.359893
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.0909; sirius atomic difference: 7C, 12H, 2N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PJ
SCANS=4020
ADDUCT=[M+H]+
EXACTMASS=582.352593128186
FORMULA=N/A
SPLASH=splash10-0159-0931110000-f967b510a7f79691029a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.0334	2229.1
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110.09637	3940.2
111.04404	10848.0
111.08038	7232.3
112.07549	10695.0
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114.09131	216016.1
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197.09593	9598.2
197.13249	39614.3
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199.0746	2749.9
199.11174	23427.4
199.14775	20380.5
200.11526	2446.2
200.15689	3954.4
200.16432	235602.8
201.09105	5660.6
201.12715	9805.4
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590.38977	5815.3
592.36761	22959.3
593.37439	5672.2
596.38135	3917.8
614.39795	4529.9
624.40405	2458.1
626.40784	3581.3
633.40497	3774.4
650.42273	3835.6
656.40393	4669.1
674.41608	3761.3
676.4375	3290.1
684.45013	3753.5
690.45795	2502.0
700.45612	5726.8
701.46033	2805.2
702.46356	4951.9
703.46527	2630.8
706.4671	3470.0
718.4671	10825.9
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720.41595	3299.2
720.47552	3945.3
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725.48328	2835.0
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737.48248	10452.1
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753.47144	2460.5
754.48889	19521.4
755.49255	8575.6
756.50427	3320.1
772.4975	4537.6
773.50397	2930.4
781.48456	3033.8
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804.54224	5414.9
805.54358	5665.6
822.55273	4516.2
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834.52881	2689.4
843.5213	2668.6
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854.20648	2424.0
882.53931	3122.1
883.53473	2989.3
900.54596	7159.7
918.552	6816.1
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936.56708	4424.9
947.61206	3557.9
948.60693	5875.2
965.62372	9261.9
966.62793	10416.7
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984.6405	13152.4
1001.64111	13459.5
1002.64807	13982.0
1019.65613	8242.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004PK
PEPMASS=583.404236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.6681
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.1352; sirius atomic difference: 17C, 16H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PK
SCANS=4021
ADDUCT=[M+H]+
EXACTMASS=582.39693584
FORMULA=N/A
SPLASH=splash10-0601-0971000000-f73d5dc246ab59b54395
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
81.06065	87.0
91.05515	86.0
93.06643	195.0
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105.06752	470.0
106.07279	204.0
107.0844	484.0
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119.05094	100.0
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194.10468	327.0
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225.04971	79.0
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226.16765	150.0
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333.2287	112.0
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337.23721	110.0
341.21582	133.0
344.24847	77.0
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350.22165	86.0
353.21698	80.0
361.24258	128.0
365.16229	81.0
366.24304	90.0
373.2561	100.0
375.27173	117.0
403.29156	205.0
407.30539	80.0
413.28046	107.0
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426.28537	88.0
471.31439	102.0
475.99078	122.0
476.01404	132.0
491.32724	87.0
499.32349	89.0
503.34494	84.0
528.35291	80.0
558.01544	476.0
565.40527	152.0
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583.31598	111.0
583.41644	450.0
584.31561	104.0
584.42389	403.0
586.04291	148.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004PL
PEPMASS=583.406799
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.6681
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.1378; sirius atomic difference: 17C, 16H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PL
SCANS=4022
ADDUCT=[M+H]+
EXACTMASS=582.39949932
FORMULA=N/A
SPLASH=splash10-05fs-0971000000-0a7759eda23f13cdc62e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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92.05054	79.0
93.06969	226.0
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103.05562	86.0
105.06564	337.0
106.07117	82.0
107.08258	289.0
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109.09904	381.0
115.05052	118.0
119.08434	1026.0
120.08839	150.0
121.0612	81.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004PM
PEPMASS=583.408386
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.1394; sirius atomic difference: 17C, 16H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PM
SCANS=4023
ADDUCT=[M+H]+
EXACTMASS=582.40108623
FORMULA=N/A
SPLASH=splash10-05fs-1982100000-66a51a43d54ff817bd38
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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588.22357	168.0
633.22748	54.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004PN
PEPMASS=583.411255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.1423; sirius atomic difference: 17C, 16H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PN
SCANS=4024
ADDUCT=[M+H]+
EXACTMASS=582.403954882813
FORMULA=N/A
SPLASH=splash10-0avj-0941020000-3feb39d87b8ce2b03eb3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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657.46674	48.0
END IONS

BEGIN IONS
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PEPMASS=583.41156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.1426; sirius atomic difference: 17C, 16H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PO
SCANS=4025
ADDUCT=[M+H]+
EXACTMASS=582.404260058594
FORMULA=N/A
SPLASH=splash10-053r-0942120000-a60435aba1a006330140
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=583.41027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.1413; sirius atomic difference: 12C, 16H, 2N, -2O; buddy atomic difference: 12C, 16H, 2N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PP
SCANS=4026
ADDUCT=[M+H]+
EXACTMASS=582.4029698100001
FORMULA=N/A
SPLASH=splash10-0592-1795210000-a711281ad72d6d662ec8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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DATACOLLECTOR=helenamrusso
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BEGIN IONS
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004PU
PEPMASS=583.413147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=28.3413
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.1441; sirius atomic difference: 12C, 16H, 2N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PU
SCANS=4031
ADDUCT=[M+H]+
EXACTMASS=582.40584697
FORMULA=N/A
SPLASH=splash10-001i-0972110000-9b97e88ea54c66d2a94c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004PV
PEPMASS=583.413347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.1443; sirius atomic difference: 12C, 16H, 2N, -2O; buddy atomic difference: 17C, 16H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PV
SCANS=4032
ADDUCT=[M+H]+
EXACTMASS=582.40604671
FORMULA=N/A
SPLASH=splash10-0a4i-2962000000-49e53dd57b5ab11cac9c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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2002.06812	276.0
2003.57153	180.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004PW
PEPMASS=583.413694
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.1447; buddy atomic difference: 17C, 16H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PW
SCANS=4033
ADDUCT=[M+H]+
EXACTMASS=582.40639373
FORMULA=N/A
SPLASH=splash10-001i-1952130000-4e4c4aed758ee179501a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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862.56274	79.0
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BEGIN IONS
TITLE=GNPS2LIB000000004PX
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COLLISION_ENERGY=36.0
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SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
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BEGIN IONS
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000004PY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PY
SCANS=4035
ADDUCT=[M+H]+
EXACTMASS=582.40675973
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

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PEPMASS=583.414335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.1453; sirius atomic difference: 12C, 16H, 2N, -2O; buddy atomic difference: 17C, 16H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004PZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004PZ
SCANS=4036
ADDUCT=[M+H]+
EXACTMASS=582.40703451
FORMULA=N/A
SPLASH=splash10-05fs-1962000000-23e48636cf7096f97ccb
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
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BEGIN IONS
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FILENAME=C23_library_final.mzXML
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Q1
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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386.17191	188.0
398.2655	104.0
399.32938	196.0
401.21848	204.0
403.2637	124.0
405.30615	120.0
406.09491	136.0
410.27975	232.0
411.17007	232.0
425.31699	212.0
431.09637	128.0
435.29996	184.0
436.3042	144.0
439.24475	120.0
441.35535	228.0
447.28439	148.0
458.17548	164.0
458.31165	124.0
459.70856	164.0
467.3092	156.0
469.30954	184.0
471.30981	164.0
479.33609	148.0
483.21295	188.0
488.3248	240.0
490.33978	164.0
506.62302	224.0
524.26855	348.0
527.1582	136.0
543.24884	120.0
545.57251	272.0
549.36322	208.0
550.60797	216.0
551.36383	156.0
581.38757	140.0
581.51221	128.0
583.4024	96.0
584.45923	148.0
585.36786	184.0
585.41724	724.0
586.12799	196.0
586.41644	252.0
587.23322	204.0
588.23779	160.0
726.45917	188.0
1718.297	120.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Q3
PEPMASS=583.415405
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.1464; sirius atomic difference: 17C, 16H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Q3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Q3
SCANS=4040
ADDUCT=[M+H]+
EXACTMASS=582.408105273438
FORMULA=N/A
SPLASH=splash10-00rj-1952110000-929f071500c15f3f4648
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.06898	248.9
69.03363	363.8
69.07124	444.8
69.09623	6.1
71.08585	140.5
77.03907	99.0
79.05552	242.4
80.05731	124.4
81.0694	1365.4
83.08591	556.1
91.05548	354.7
93.07007	2562.9
94.07234	97.3
95.08521	2081.7
95.12492	10.0
96.08765	157.8
97.10061	209.2
101.09501	214.3
105.07106	593.4
106.07156	318.3
107.08533	1820.4
108.08811	222.8
108.19609	37.2
109.06654	232.0
109.10086	1951.2
110.10458	257.9
111.04133	67.4
111.09258	116.0
111.1153	97.4
115.05394	87.7
117.06905	155.7
119.08521	4095.6
119.1401	14.0
119.60862	39.6
120.08732	157.0
121.06543	267.4
121.10123	5158.0
121.49275	45.1
122.10356	1212.6
123.07982	78.0
123.11584	453.9
124.11942	441.5
125.0957	78.8
127.11068	373.8
128.06259	90.7
129.06851	76.4
130.07356	81.2
131.08447	1865.7
131.58704	42.4
132.08806	155.6
133.06441	272.6
133.10075	2053.6
133.44803	49.6
135.07718	209.8
135.11629	5349.8
135.70128	12.2
136.08604	269.3
136.11969	1142.4
136.47133	33.0
137.05894	119.8
137.09514	590.1
138.10014	43.4
139.11124	101.2
141.07256	81.5
142.07436	118.0
143.08548	1269.8
143.1604	6.0
144.08911	45.1
145.0652	129.5
145.10083	2699.2
145.13759	16.8
145.36833	21.1
146.06909	257.9
146.10457	636.3
147.07939	53.0
147.11588	1131.5
147.33575	27.0
148.0818	35.7
148.11777	497.9
149.09198	87.2
149.1337	134.3
151.07555	183.7
152.11644	13.2
154.13129	86.3
155.08315	62.5
155.14291	138.0
156.09184	25.7
156.11084	214.2
157.06812	235.7
157.10152	1434.8
158.10466	136.1
159.08046	110.0
159.11653	800.6
159.30388	47.3
160.08554	52.0
160.11916	632.3
161.06143	99.3
161.09683	110.6
161.13342	251.3
162.13681	86.0
162.65466	24.1
163.0741	119.8
163.1123	281.5
164.0804	200.1
165.09259	122.2
165.12794	30.3
165.6725	23.4
166.12503	19.8
167.0809	113.7
167.10625	528.2
168.11237	36.8
168.77844	31.8
168.92296	49.0
169.1004	561.8
171.08073	343.3
171.11655	1052.9
171.6619	22.2
171.70609	33.6
172.07773	154.5
172.1189	327.6
172.31384	56.9
173.09492	400.8
173.13199	2246.9
173.45538	57.2
174.1377	559.3
174.19347	5.0
175.11339	156.7
175.14836	1278.6
175.20847	5.0
176.10657	255.4
176.15273	411.2
176.9949	95.8
177.11215	301.9
177.16208	89.6
178.08101	118.1
178.11833	19.0
178.16656	48.5
179.08437	139.4
181.10161	556.1
181.15654	111.4
182.11043	70.2
183.11635	617.1
183.92026	41.2
184.07109	73.0
184.12575	84.7
185.09422	464.4
185.13222	944.1
186.07339	289.6
186.13281	141.3
187.0724	41.6
187.11063	147.0
187.14786	2838.6
187.20064	16.1
187.72913	35.8
188.11461	74.0
188.1505	85.1
189.09283	39.5
189.12639	59.6
189.16156	363.6
189.1933	20.0
190.04025	49.1
190.09326	255.5
190.16483	56.5
191.14005	150.4
193.10179	104.2
195.11606	1160.8
195.38057	48.9
196.06094	141.1
196.12015	291.6
197.09409	161.7
197.1326	712.0
197.36705	78.1
197.42809	13.8
198.09998	171.0
198.13426	188.0
199.07196	132.6
199.11171	147.6
199.14743	1141.8
200.15094	367.0
201.09076	109.4
201.12758	182.9
201.16428	1146.5
201.41107	27.7
201.51381	38.0
202.07988	40.4
202.12965	318.0
202.16612	333.0
203.08638	151.0
203.14072	135.4
203.17018	72.1
204.08755	372.3
205.10144	117.3
205.18655	124.8
206.10811	367.8
207.11646	364.2
208.12424	567.6
209.09482	294.8
209.13313	1524.7
209.18733	11.0
209.35806	39.1
210.09727	196.0
210.13643	313.5
211.10951	509.1
211.14584	520.1
211.22255	24.0
212.02795	221.4
212.0668	9.0
212.11238	106.0
212.15335	133.3
213.12631	424.6
213.16615	140.1
214.17155	91.4
215.10988	94.4
215.17645	254.3
216.14479	109.0
217.11784	264.2
217.1609	178.5
218.1575	41.0
219.11673	196.4
219.16437	40.6
220.1185	431.6
220.13908	166.6
221.13332	486.3
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222.10052	69.7
222.14175	377.2
223.08539	15.2
223.10902	642.2
223.14597	572.4
223.56406	6.0
224.1194	142.1
224.15445	241.3
225.12613	782.4
225.15927	197.9
226.12859	62.1
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231.17212	90.4
233.13437	283.8
233.15193	191.5
233.18953	8.2
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234.16154	83.0
235.14847	737.6
236.14893	252.3
236.46924	55.8
237.12956	337.1
237.16315	648.9
238.13013	46.9
238.17041	522.6
238.24706	5.0
239.14029	165.8
239.18166	276.3
240.14941	53.0
240.17778	29.4
241.0784	52.2
241.12561	56.9
241.15765	21.0
241.19434	630.2
242.19545	249.4
242.22733	9.0
243.13637	209.6
243.17207	221.3
243.23451	76.2
245.15074	208.2
245.22736	33.1
246.16428	89.2
247.1084	50.2
247.14723	100.1
248.15277	65.6
248.1693	68.9
248.26913	76.5
249.16199	301.7
250.16597	125.2
251.14218	197.1
252.09923	116.0
252.14917	65.3
252.18266	255.9
253.1562	154.4
253.19339	461.1
254.19795	414.9
256.13144	28.1
256.1767	59.7
256.23172	88.2
258.19171	61.0
259.14844	358.5
260.11206	24.1
261.12238	99.7
261.16345	319.7
261.18631	185.9
262.16614	284.2
263.14136	103.2
263.17996	518.2
263.24872	9.0
264.17822	312.1
265.15787	157.0
265.19479	680.6
266.16541	78.4
266.19977	51.1
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267.21082	211.5
268.0632	137.3
269.1109	53.4
269.14536	41.7
269.18491	33.0
270.19495	166.0
271.15097	99.5
273.16339	389.1
273.1857	166.4
274.13779	34.8
274.16913	194.0
275.17709	173.7
275.20395	121.6
276.15106	79.1
276.17926	94.7
276.2023	57.6
277.15924	368.6
277.19363	664.7
278.16428	91.1
278.20914	66.3
279.09277	128.4
279.17038	330.4
279.2088	292.3
279.26697	85.6
280.21381	255.0
280.37659	32.2
281.18976	653.4
281.22318	205.9
282.19467	63.1
282.24304	222.4
282.27411	182.7
283.14642	236.1
283.20743	145.6
284.207	154.4
285.15826	161.6
285.23087	63.4
286.19278	280.9
287.14261	141.6
287.17404	37.3
287.20291	188.0
288.2226	24.0
289.15994	630.9
289.19687	297.8
289.26697	5.0
290.15985	199.3
290.21353	39.4
290.66058	22.9
290.84128	28.1
291.17374	166.5
291.21039	418.3
291.72498	49.2
292.17645	146.5
292.20828	90.2
293.18674	288.1
294.12369	255.5
294.19458	45.8
295.14194	110.1
295.20264	81.7
295.22531	16.4
296.20544	66.1
297.18756	120.9
299.15512	22.0
299.18137	189.7
299.2016	275.1
300.14395	74.2
300.19992	110.4
301.15405	28.1
301.19119	342.5
302.19858	291.6
303.17453	138.5
304.17679	303.0
305.07834	56.0
305.15924	43.5
307.18405	29.1
307.20837	34.5
307.24185	92.4
309.18283	107.2
309.77179	21.2
310.16379	109.2
311.18008	57.1
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313.19226	196.0
313.21182	94.8
314.20334	36.6
315.2048	76.2
316.21246	119.2
317.19107	81.5
317.2251	362.1
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319.20367	333.1
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320.21301	92.1
320.24628	30.0
321.18362	13.0
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327.21326	210.9
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330.19296	93.0
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331.21838	48.0
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332.09222	35.2
332.20621	51.0
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333.22034	173.0
333.26306	68.0
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335.2406	266.0
336.20233	74.2
337.19583	158.3
337.25046	226.4
338.21512	118.1
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340.20892	69.1
340.23895	76.1
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342.25037	78.2
343.20856	111.0
343.24789	116.4
343.67252	172.1
343.75388	5.0
344.22021	33.0
345.22025	114.0
345.25534	131.1
346.22266	164.3
347.09515	30.0
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347.27484	87.2
348.242	26.2
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349.2146	124.2
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350.22473	176.8
351.23175	318.0
352.23657	191.9
353.24527	173.3
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355.20471	59.0
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356.24493	255.3
357.22217	68.0
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358.25952	88.7
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362.25244	62.5
363.21646	35.5
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365.24869	447.6
366.17697	49.7
366.21921	39.5
366.25067	180.6
367.2532	82.0
368.24905	77.3
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371.23599	246.4
372.24091	45.3
373.18689	86.6
374.21674	74.0
374.52942	38.2
375.26279	43.8
377.25269	284.6
378.25717	28.1
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380.15494	196.5
380.25397	24.3
381.31155	71.2
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384.27789	259.6
385.21066	174.7
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386.28836	168.3
387.2655	43.2
387.30652	8.0
388.27655	20.5
389.2468	112.3
390.25565	136.1
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394.20807	75.3
394.3002	134.4
394.74954	34.2
396.26871	34.1
399.15811	55.5
399.26974	154.1
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401.2767	105.9
405.24271	78.6
405.27081	37.0
406.36389	31.1
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409.28781	152.9
411.2674	833.2
412.27054	544.7
413.32013	40.9
413.71567	12.1
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416.09399	49.5
417.14355	56.2
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421.29221	79.0
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425.28171	123.9
426.28552	142.9
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431.2261	182.6
435.28622	56.3
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440.30826	53.7
443.29419	817.7
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446.30954	61.0
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457.30768	42.2
460.31467	63.0
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463.31671	88.0
465.31534	61.1
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469.30661	160.1
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475.33936	85.0
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484.22238	206.6
484.32874	89.8
486.35822	13.6
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492.33044	125.0
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494.40613	169.2
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495.39035	42.3
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513.12286	287.2
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548.40155	112.0
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560.31256	33.0
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567.11981	30.8
567.40588	145.9
568.53577	21.3
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584.1958	164.6
584.25323	34.1
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585.20355	142.3
585.24402	43.4
585.32501	244.4
585.35364	215.0
585.42572	280.1
585.44873	154.1
585.51385	88.3
585.70508	45.9
586.22034	45.3
586.33746	227.6
586.37299	382.9
586.47064	215.2
586.70844	24.6
587.22748	259.0
587.28094	47.6
587.33624	243.5
587.37097	172.2
587.40173	183.6
649.01849	19.5
727.03821	5.0
785.57074	30.3
1026.99976	35.0
1109.0116	39.4
1593.35022	45.1
1698.38391	12.0
1845.20337	70.4
2653.87134	20.0
2912.02661	30.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Q4
PEPMASS=583.416321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.6683
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.1473) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Q4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Q4
SCANS=4041
ADDUCT=[M+H]+
EXACTMASS=582.4090208
FORMULA=N/A
SPLASH=splash10-05fr-0972000000-74283f58f4c6d816568d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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91.05215	187.0
93.06952	485.0
94.07272	142.0
95.04891	86.0
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102.74269	84.0
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108.08697	76.0
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109.10201	461.0
113.09901	128.0
119.01775	90.0
119.08652	1481.0
120.08704	91.0
121.10136	761.0
122.10661	88.0
123.08234	317.0
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128.05992	140.0
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130.07191	133.0
131.04649	83.0
131.08412	267.0
132.09106	241.0
133.06361	119.0
133.10127	1104.0
134.06413	76.0
134.10718	115.0
134.99835	77.0
135.08069	102.0
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137.13297	85.0
138.10168	123.0
139.07755	90.0
141.04593	77.0
141.06804	134.0
142.07797	312.0
143.08679	987.0
144.09276	410.0
145.04889	78.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Q5
PEPMASS=583.41803
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.149) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Q5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Q5
SCANS=4042
ADDUCT=[M+H]+
EXACTMASS=582.41073014
FORMULA=N/A
SPLASH=splash10-053r-0962020000-613bdb1a272c6a9dc684
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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588.55603	68.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Q6
PEPMASS=583.418518
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.6684
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.1495; sirius atomic difference: 12C, 16H, 2N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Q6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Q6
SCANS=4043
ADDUCT=[M+H]+
EXACTMASS=582.41121807
FORMULA=N/A
SPLASH=splash10-0592-0972000000-73c51433e2b122c7f2de
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Q7
PEPMASS=583.429461
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.1605; sirius atomic difference: 12C, 22H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Q7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Q7
SCANS=4044
ADDUCT=[M+H]+
EXACTMASS=582.42216094
FORMULA=N/A
SPLASH=splash10-053r-1952120000-78951d053002e99c8a89
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Q8
PEPMASS=583.43597
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.167; sirius atomic difference: 14C, 20H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Q8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Q8
SCANS=4045
ADDUCT=[M+H]+
EXACTMASS=582.42866981
FORMULA=N/A
SPLASH=splash10-0apl-1951000000-8621f70c65dffbd33ac6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Q9
PEPMASS=583.433178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 156.1642; sirius atomic difference: 12C, 22H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Q9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Q9
SCANS=4046
ADDUCT=[M+H]+
EXACTMASS=582.42587766
FORMULA=N/A
SPLASH=splash10-053r-0953120000-b96473e5b5b9f5666daa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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BEGIN IONS
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FRAGMENTATION_METHOD=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QB
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INSTRUMENT_MODEL=maXis impact
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1885.1073	172.0
1922.56006	248.0
1981.73022	236.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QC
PEPMASS=584.419195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 157.1502; sirius atomic difference: 4C, 15H, 9N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QC
SCANS=4049
ADDUCT=[M+H]+
EXACTMASS=583.411894714776
FORMULA=N/A
SPLASH=splash10-00dl-2941000000-c2ea2f5caad73999d9c0
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.10265	9.5
86.12988	52.1
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106.90415	9.0
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107.32642	68.6
109.10077	179.6
109.12177	24.0
109.15034	27.1
119.00042	59.3
119.08379	216.8
120.09127	110.4
123.39602	19.1
123.64012	12.7
125.09676	99.4
130.24214	9.1
131.08324	58.6
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135.14325	9.4
137.12871	46.4
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142.11824	15.3
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156.40857	25.6
157.10159	77.3
159.11429	38.0
160.56128	40.8
165.09023	86.9
171.11653	363.9
172.12303	62.0
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191.10017	198.4
191.14021	104.4
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195.11322	96.8
195.15355	7.0
196.11491	12.6
199.14345	87.7
203.14127	66.9
203.59554	14.7
209.13777	61.2
211.14977	115.3
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213.20937	13.7
217.15666	18.0
221.15141	155.2
223.43259	36.5
224.15076	26.1
235.14763	71.8
239.17938	56.9
241.11945	80.5
241.59807	55.2
245.15298	132.4
253.19136	95.2
256.56189	16.0
257.15213	64.9
259.16858	99.0
261.16092	21.3
269.19116	24.6
274.16965	93.2
277.1954	115.9
286.18771	64.3
287.86713	15.0
301.19186	76.6
309.17947	36.0
310.18347	85.2
311.23312	55.0
319.20364	35.2
338.22235	40.3
348.23355	17.7
349.25507	69.2
365.24469	137.7
365.30774	7.0
374.25317	101.7
383.25308	65.8
383.30392	8.2
401.74609	49.4
404.31122	47.6
404.5686	57.1
405.36719	11.0
449.24258	17.2
501.0015	10.5
527.03888	45.1
624.04218	15.2
638.54816	10.0
644.86096	24.2
653.47406	72.6
659.70319	18.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QD
PEPMASS=584.422079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 157.1531; buddy atomic difference: 15C, 15H, 3N, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QD
SCANS=4050
ADDUCT=[M+H]+
EXACTMASS=583.414778909226
FORMULA=N/A
SPLASH=splash10-0a4i-1940000000-d4f7fa0dbd984b5d7257
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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109.06481	31783.8
109.1012	184701.4
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111.04405	4568.1
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113.05942	3048.8
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115.05367	4358.1
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117.06979	29411.0
119.04884	3471.1
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120.08762	6910.4
120.09395	10328.2
121.06457	13558.5
121.10113	105972.1
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122.10448	5783.4
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123.11666	30400.6
125.0597	8265.5
125.09615	14111.8
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128.06221	9598.8
129.06989	23684.8
130.07759	8661.1
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134.10672	4570.5
135.08057	30951.5
135.11674	69539.1
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137.05995	4781.9
137.09613	33971.5
137.13254	4211.0
139.07535	4237.7
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142.07755	23536.6
143.08557	102267.8
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148.12259	4205.1
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161.09618	27394.8
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163.11174	31004.8
163.14835	10217.4
165.06985	7974.8
165.09091	60759.3
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166.09456	5679.4
167.08533	13240.2
168.09323	9849.4
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170.1089	26487.2
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171.11684	125295.9
172.12338	21578.9
173.0963	13342.2
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174.13739	8533.0
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186.1391	10185.4
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551.38751	7194.9
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584.41974	56182.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QE
PEPMASS=584.420634
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 157.1516; buddy atomic difference: 15C, 15H, 3N, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QE
SCANS=4051
ADDUCT=[M+H]+
EXACTMASS=583.41333433
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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BEGIN IONS
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QH
SCANS=4054
ADDUCT=[M+H]+
EXACTMASS=583.41391145
FORMULA=N/A
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INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QI
PEPMASS=584.423622
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 157.1546; sirius atomic difference: 4C, 15H, 9N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QI
SCANS=4055
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QJ
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INCHI=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QK
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CHARGE=1
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QK
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EXACTMASS=583.42037334
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END IONS

BEGIN IONS
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115.05434	16645.5
116.06213	2538.8
117.06998	192101.8
118.07332	8534.8
119.04932	14414.6
119.08564	121659.1
120.08908	5879.9
121.0649	68166.1
121.10128	67334.9
122.06812	2518.8
123.04414	117025.3
123.08055	33121.4
123.11692	12687.7
124.04754	3311.3
125.02346	32756.4
125.05979	37889.5
125.09645	2922.9
127.03926	4641.4
128.06213	14598.4
129.06998	171126.4
130.07338	9282.3
130.07773	3896.8
131.0493	30944.2
131.08566	144302.4
132.08905	7737.4
133.06491	67430.1
133.10127	92520.1
134.0681	4283.9
134.10486	5602.5
135.0442	11879.1
135.08057	25299.6
135.11691	52388.9
137.05984	51730.3
137.09627	9464.5
139.03911	321662.2
139.07542	29623.5
140.04257	9523.2
141.01825	4103.1
141.05473	99566.2
141.06998	70275.9
141.09122	3298.3
142.0582	4326.9
142.07788	8130.3
143.07065	3330.6
143.08569	119827.1
144.0887	5140.3
144.09387	3037.7
145.06496	66506.0
145.10133	89838.9
146.06816	3585.5
146.10461	4983.7
147.04425	15863.3
147.08061	107234.0
147.11696	73766.4
148.08391	4632.6
148.12029	6074.0
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153.05504	11459.9
153.07005	23204.8
153.0914	2633.2
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155.08569	122593.4
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157.1015	79168.6
158.06824	3472.5
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159.1171	74519.0
160.11996	2848.4
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161.13274	43739.0
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163.03928	3507.8
163.07562	85383.0
163.08241	5134.5
163.11189	4229.6
163.14848	2815.4
164.07889	4301.6
165.05492	103301.7
165.06964	14159.7
165.09128	114255.4
166.05847	2853.0
166.07785	12515.7
166.09471	5965.7
167.07053	343531.8
167.08562	81281.3
168.07364	13657.6
168.09402	4428.3
169.06508	12283.3
169.08607	3784.3
169.10143	105356.9
170.10454	3725.0
171.07358	3989.7
171.08067	57572.3
171.10965	4606.1
171.11703	95783.7
172.12044	4478.9
173.05998	22950.2
173.09633	27458.2
173.13274	47897.3
174.13586	4424.3
175.03912	6013.6
175.07552	44114.9
175.11205	8525.2
175.14836	10497.9
177.05487	52650.4
177.09132	12878.1
177.12769	6028.5
178.07773	4624.0
179.07042	6698.5
179.08565	49720.5
179.10657	3063.2
180.09393	4495.5
181.06496	9963.0
181.0862	30178.1
181.10135	103343.4
182.07297	2636.3
182.10448	7393.4
183.06543	74139.9
183.08055	31377.4
183.10181	61297.3
183.117	61077.3
184.06905	6789.9
184.12065	2993.2
185.05992	12013.2
185.08105	84616.8
185.09621	29884.8
185.13268	73171.6
186.09926	2306.8
186.13545	5601.7
187.07549	29787.8
187.11195	13512.6
187.14841	57770.1
188.15175	3280.4
189.05513	4477.6
189.09117	25860.1
189.12738	8425.1
191.07045	66213.3
191.08421	11393.4
191.10721	12466.7
192.09344	7286.2
193.08653	24218.0
193.10126	54691.1
194.1097	4650.2
195.08067	18680.4
195.117	72893.9
196.08408	2456.3
196.12013	4670.6
197.05992	3680.5
197.08105	3550.2
197.0963	32149.4
197.13263	51651.9
198.1358	4434.6
199.07549	27025.9
199.09671	2427.8
199.11192	33556.1
199.14825	51430.9
201.05431	3929.6
201.09109	26424.3
201.12766	13854.0
201.16388	12891.2
202.13054	2463.6
203.07022	7365.4
203.08546	6943.1
203.10687	13122.6
203.14302	6246.1
204.09389	4037.2
205.08617	8960.6
205.10141	39950.4
206.10477	3033.5
207.06558	5183.1
207.08095	14222.3
207.10187	33369.9
207.117	45295.4
208.08911	3272.3
208.12035	3456.8
209.06041	3226.7
209.08112	97695.2
209.09605	27129.3
209.13268	42296.8
210.08484	6023.3
210.09848	2416.9
210.13573	2534.6
211.07565	16421.2
211.09669	8848.0
211.11205	25938.4
211.13831	3865.3
211.1483	72459.8
212.15741	10854.4
213.07439	4939.7
213.09129	23192.8
213.12759	16904.9
213.16394	46766.9
214.16743	4061.7
215.07089	5692.9
215.08575	3589.0
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215.1433	6019.6
216.09351	3127.3
217.08638	26727.2
217.10164	17924.1
217.12234	3479.3
218.10902	2955.7
219.08066	4155.8
219.10199	12066.4
219.11719	51753.3
220.12135	4365.5
221.08107	3264.0
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221.13278	46363.2
222.14017	3880.4
223.07555	8253.8
223.09689	7695.7
223.11195	45080.1
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224.15657	2718.8
225.09134	18242.9
225.11279	3976.0
225.12775	22098.4
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226.09447	3145.9
227.07042	4323.8
227.0919	8005.2
227.10736	17137.5
227.14345	14513.5
227.17973	32052.8
228.18297	3841.3
229.0864	8038.3
229.1013	6482.9
229.12265	11530.5
229.1591	3879.5
230.10936	2756.4
231.10191	8997.2
231.11723	26367.3
231.1378	5268.6
233.08296	10646.8
233.09631	19842.5
233.11736	4708.3
233.13272	27334.0
234.10396	3106.8
234.13876	3904.8
235.07614	6558.6
235.09682	100320.6
235.11188	23760.6
235.14842	28640.0
236.10033	8537.2
236.11469	2924.3
236.15294	3394.7
237.09155	18983.1
237.11244	9638.3
237.12762	26206.4
237.16402	54117.7
238.03638	2798.6
238.1687	5580.6
239.10699	16578.1
239.14357	9652.4
239.17978	20429.7
241.08615	9683.9
241.1019	2551.5
241.12251	52665.1
241.15892	4347.5
242.12648	4528.5
243.1019	19601.2
243.11703	12398.8
243.13817	6120.7
245.08116	4468.6
245.09618	3437.2
245.11772	8126.4
245.13266	25820.9
246.13861	4424.5
247.09695	4166.1
247.1122	20110.4
247.13594	2638.6
247.14839	19008.6
249.09131	10283.9
249.11281	11359.7
249.12764	31535.8
249.16457	12039.6
250.1321	2990.4
251.09308	4844.3
251.10699	32523.4
251.14301	14872.2
251.17952	20172.8
252.14574	2493.0
253.1076	115596.8
253.12225	16708.6
253.15846	11785.2
253.19553	7663.9
254.11102	9439.9
254.12579	3498.5
255.10159	10483.8
255.11671	7061.4
255.1378	11587.7
255.17453	27674.9
256.12518	4429.9
256.17801	3215.0
257.11758	13915.4
257.13312	10816.2
257.15372	3286.9
257.1904	11719.1
258.13809	2802.4
259.0968	37457.1
259.11176	7601.3
259.13394	5902.8
259.14868	17828.2
260.10007	2908.0
261.09201	3047.8
261.11264	19533.6
261.12772	14919.0
261.16391	35578.3
262.16846	3402.6
263.10718	11939.7
263.12903	5128.3
263.14267	22551.7
263.18008	20810.1
264.18289	5191.8
265.1228	22553.1
265.15918	13251.3
265.19556	3128.3
266.1261	3402.4
267.10199	5590.4
267.11679	2539.3
267.13806	24238.7
267.17426	4224.6
268.12946	3184.3
269.08044	3555.8
269.11749	11619.8
269.13321	8919.7
269.15439	5973.6
269.19019	2911.9
271.09671	6418.3
271.11169	4764.2
271.13309	6873.9
271.14844	12344.8
273.11246	7486.6
273.12772	13387.4
273.16388	9704.5
275.09186	17434.8
275.10687	11274.2
275.12811	6554.4
275.1434	10639.6
275.17963	15151.3
276.09442	2853.8
277.10831	4059.6
277.1225	14121.4
277.15884	13240.6
277.19519	22819.2
278.09567	3080.6
279.12436	3489.1
279.13876	9441.6
279.17474	36957.5
279.2106	7093.7
281.11737	9026.0
281.13199	4275.3
281.15356	13935.4
281.19025	20023.3
282.12302	3331.2
282.7908	2546.9
283.13321	9580.0
283.14871	6856.6
283.16891	3980.1
285.11234	12543.3
285.12756	6435.4
285.14963	4223.7
285.16406	10919.8
287.09207	14439.1
287.10605	2834.3
287.11212	2767.0
287.12799	20886.5
287.14352	6974.8
287.17972	16023.8
289.12302	6972.1
289.14417	4103.1
289.15912	23986.8
289.19534	5456.8
290.16357	2814.3
291.10187	3192.6
291.13803	25856.1
291.17484	7418.7
291.2113	3203.6
293.10202	11244.5
293.11752	17257.7
293.13248	5274.9
293.15314	8027.7
293.18945	6353.7
295.09705	4352.3
295.11285	2275.5
295.13254	10830.1
295.16891	6284.5
295.20624	14646.0
297.11194	5392.2
297.12753	3052.5
297.14877	6443.3
297.16681	4480.5
297.18524	71363.3
298.1723	3052.1
298.18866	7328.8
299.12799	7365.0
299.14352	6558.2
299.18008	5519.3
301.10815	4743.5
301.12335	4384.2
301.14304	5304.5
301.15884	4465.5
301.19553	14745.4
302.19965	4402.0
303.13885	12606.0
303.17493	20506.0
303.21075	8355.3
304.18002	3127.2
305.10239	39588.3
305.11841	3938.3
305.13885	3077.4
305.15372	13639.7
305.17444	3945.4
305.19022	32762.6
307.13336	5485.6
307.16953	44347.1
307.20605	5158.4
308.17307	5416.9
309.112	3579.7
309.14877	29143.2
309.16473	4264.2
309.18442	3162.4
310.15231	5278.9
311.11206	3205.8
311.12802	5325.5
311.14392	5046.7
311.16315	4102.3
311.17981	4955.4
313.10721	7358.0
313.14374	12168.3
313.15964	4716.3
313.19516	2888.5
315.13834	4231.1
315.17453	5890.7
317.15472	14364.1
317.19	6209.0
319.133	10384.7
319.16962	5902.0
319.20651	24192.3
321.09698	4261.1
321.14874	8005.9
321.16678	4552.5
321.18494	22939.7
321.22238	13460.4
323.11261	28097.9
323.12845	4193.3
323.16437	5920.0
323.20059	26051.1
324.11627	3522.0
325.14316	3632.8
325.1608	4872.8
325.18011	11733.0
325.19708	3592.6
326.74619	2750.0
327.12274	4197.6
327.14008	4794.7
327.15912	50620.0
327.21225	3272.5
328.16263	6123.1
329.11853	2790.6
329.13715	3859.4
329.15436	10247.5
329.17194	2488.9
329.1908	8182.9
331.17053	14248.1
331.2066	6668.8
333.14911	5845.0
333.18527	16678.2
333.22031	3011.8
335.1283	5765.1
335.16382	3674.3
337.14407	4321.1
337.2168	6322.4
339.17648	4286.6
339.19571	6281.2
339.2117	6263.0
339.23123	4209.2
341.15546	3297.7
341.19067	5162.4
343.13376	4223.4
343.17004	5978.0
343.20667	3426.4
345.13208	3070.0
345.1496	5311.4
345.18509	5860.4
345.22244	2631.0
347.12854	3672.4
347.16455	7145.1
347.20056	28140.8
349.1445	5136.3
349.18045	16943.7
349.215	12535.0
351.19476	13022.0
353.15479	3841.9
355.20657	3751.5
355.2431	4560.5
357.22195	8594.5
359.16589	4673.4
359.2002	6816.9
359.23688	5634.2
361.14362	4016.3
365.13815	5498.8
365.1749	5453.1
365.21106	53784.3
366.2139	6508.5
367.17151	3574.2
367.18842	4391.4
367.20682	6564.1
367.22745	5981.8
369.18591	4563.4
369.20627	5885.5
371.16519	5040.7
373.14407	4564.5
373.2168	3701.3
373.25256	4570.3
375.23288	3056.9
377.21112	3297.4
379.19043	2610.1
381.14996	3102.3
383.14838	4359.0
383.19815	5705.5
383.22202	117951.3
384.22537	17898.4
385.21649	9605.9
387.19662	5309.7
390.17776	2842.7
391.15439	3797.9
391.22733	4128.7
393.18509	3557.1
393.20685	2951.8
395.22342	3148.0
397.16248	3172.3
399.19592	4282.4
399.23346	5444.4
401.16077	4389.4
401.21124	5509.4
401.24768	6262.3
402.25342	3139.1
403.22766	18375.8
407.1655	3638.2
407.237	2842.6
409.21536	7203.7
411.19644	4430.1
417.24289	2630.0
421.23721	25235.2
422.24106	5429.7
423.21585	4330.0
425.24768	4980.0
427.22784	6688.2
429.24368	3331.9
439.19193	4829.8
439.24963	6985.2
443.25861	10445.8
445.23776	7983.8
447.2522	2589.9
447.34695	7453.0
449.24753	8656.1
453.24228	3681.0
457.20074	6717.6
460.32153	2551.0
461.26889	10152.6
463.24875	5992.0
465.26456	2681.9
467.25851	10614.2
468.26297	3105.2
469.27481	12465.6
471.25391	2862.4
475.2113	9884.2
477.24182	7586.3
479.28033	10381.4
485.26932	14118.2
486.27277	4818.5
487.25128	4160.4
487.28366	16976.5
489.26352	5874.5
493.22238	8643.9
494.23199	2599.3
495.25305	30870.4
496.25677	6918.6
497.29068	10504.6
498.2955	2838.4
503.27917	5990.5
505.29474	14647.6
507.22134	3062.0
511.23422	3503.5
513.26367	38700.7
513.29877	3432.1
514.26581	6911.2
517.24054	3017.9
523.30402	7437.7
531.27484	55645.5
532.27875	12314.7
548.33789	7349.6
549.28503	75820.4
550.28821	13978.3
566.34918	9383.1
567.2959	81579.2
567.34875	6572.4
568.29944	20434.9
568.36401	2883.0
585.26581	20639.9
585.30621	42262.6
586.26837	4032.5
586.31134	7428.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QM
PEPMASS=585.305274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 158.0363); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QM
SCANS=4059
ADDUCT=[M+H]+
EXACTMASS=584.297974328755
FORMULA=N/A
SPLASH=splash10-05n0-0952110000-2e77dd810d8ccd7f029c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05415	18230.5
105.03333	12454.1
105.06614	6950.2
105.06982	271086.5
105.07349	7172.0
106.07307	13544.6
107.04905	83236.4
107.08544	246928.8
108.08884	13328.4
109.06471	46894.2
109.1011	183644.7
110.10438	7563.3
111.04385	23599.6
111.08038	32934.6
113.02321	100425.4
113.05965	53505.5
113.09589	6284.1
115.03895	24936.2
115.05409	36682.3
116.06187	6089.5
117.06976	265087.1
118.07305	15147.3
118.08607	2983.2
119.04891	20081.8
119.08106	7843.0
119.08544	212571.7
119.0899	3558.3
120.08874	13173.7
121.02856	3788.9
121.06467	80904.1
121.10105	108765.1
122.10442	3738.6
123.04391	122359.0
123.08038	45344.6
123.1167	35619.3
124.04724	4716.9
125.02333	30693.3
125.05955	28521.2
125.096	11134.1
127.03874	5686.3
128.06186	25597.2
129.05406	4007.2
129.06973	247533.2
130.07315	11988.0
130.07755	7998.1
131.04893	31305.6
131.08542	340915.1
132.08888	17930.4
133.06467	93063.7
133.09589	5478.7
133.10104	171790.7
133.10626	3686.0
134.0679	6933.4
134.10437	7146.1
135.04393	18437.1
135.08031	38321.2
135.11665	108804.3
136.12003	5987.9
137.05959	94034.8
137.0959	19356.4
137.13231	4276.1
138.06306	7198.0
139.03883	422359.1
139.07512	26756.8
140.04214	18593.7
141.05447	195890.5
141.0601	7618.6
141.06966	94204.7
141.09135	3181.6
142.05762	7298.2
142.0728	6199.1
142.07768	8149.0
143.08543	172921.0
143.09029	3034.6
144.08868	9959.7
144.09363	4500.8
145.0647	64212.7
145.10107	193131.4
146.10434	13165.0
147.04388	25117.2
147.08032	118986.4
147.0862	5149.2
147.11667	123650.9
148.04697	3080.8
148.0836	9642.7
148.12003	7297.0
149.05374	6401.7
149.05969	113122.9
149.09599	23836.6
149.13239	64252.0
150.06311	4588.8
151.03876	11096.9
151.07498	19323.8
151.11154	14744.0
152.06203	3551.3
153.05453	13234.9
153.06979	20884.8
153.09087	4239.8
154.07761	8067.2
155.07019	105413.8
155.08542	151708.8
156.08817	6909.0
156.09334	11202.1
157.04927	4806.8
157.06464	49055.2
157.10114	118559.3
158.10425	5158.4
159.04405	7906.3
159.06514	4528.5
159.07439	4054.4
159.0804	52711.4
159.11676	144695.7
159.12341	6847.3
160.1198	10591.9
161.05952	37810.5
161.09607	27686.5
161.13242	105717.3
162.1358	8561.2
163.03883	5137.3
163.07526	94704.3
163.11166	4757.3
163.14821	6981.8
164.07854	6293.4
165.04712	4481.7
165.05455	208915.0
165.06172	7030.7
165.06943	27606.5
165.09093	123889.9
166.05774	13072.4
166.0778	8057.0
166.09445	7288.8
167.07021	206365.3
167.08543	99497.3
168.07364	9837.2
168.08769	5660.2
168.09415	4847.4
169.06456	24510.3
169.08575	6200.6
169.10109	131994.2
170.10414	7648.7
171.08037	72873.6
171.11671	113192.8
172.11975	7612.6
173.05963	28863.7
173.09589	46224.4
173.13237	82223.7
174.09953	4521.3
174.13586	7975.4
175.03876	8593.1
175.07527	57632.2
175.11165	22839.7
175.14795	21703.9
176.07869	5173.5
177.05449	84555.9
177.09087	22574.4
177.12729	31394.7
178.07758	6463.1
179.07011	11301.3
179.08539	70829.0
179.10713	5119.3
181.06485	18658.7
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181.10104	155470.6
182.10973	3493.7
183.06514	156444.0
183.08025	66758.6
183.10147	49510.8
183.11661	89969.1
184.06825	6208.5
184.11993	3799.8
185.05965	17078.0
185.07321	5354.9
185.08087	49153.3
185.09601	53917.2
185.13235	115019.6
186.08356	4590.4
186.0988	7548.0
186.13531	6105.4
187.07533	47389.1
187.1116	26771.6
187.14798	402619.3
188.15117	33857.9
189.05438	5762.0
189.09097	44111.7
189.12698	13108.0
189.1637	9504.4
191.07005	65144.1
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191.10643	12457.2
192.09254	5701.5
193.06514	3649.1
193.08583	28298.6
193.101	99013.3
194.10371	4679.1
195.08057	32907.0
195.11659	128354.1
196.08896	4910.6
196.11958	6784.1
197.0596	6806.1
197.08084	8868.0
197.0959	59027.9
197.123	4109.4
197.13225	71745.4
199.07524	42744.6
199.09645	6130.0
199.11148	53547.3
199.14792	45879.6
200.11421	3405.9
201.09077	43934.1
201.12717	27526.8
201.16367	12571.2
202.09457	6058.9
203.07007	12957.6
203.08508	9286.1
203.10611	24052.1
203.14305	10754.5
204.0934	9590.3
205.08578	14830.8
205.10103	90562.2
206.10837	5587.1
207.06503	10035.7
207.08051	22779.5
207.10202	32887.1
207.11674	95543.0
209.08081	86264.1
209.09586	59493.9
209.13234	63478.9
210.08397	6093.0
210.09973	5049.0
210.13588	6695.5
211.07513	25260.7
211.09631	14766.7
211.1115	38672.6
211.14801	83375.4
212.11534	4410.9
212.15567	11407.3
213.09076	35885.3
213.12738	20572.4
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215.07014	8552.8
215.08533	7506.7
215.1066	35486.7
215.14302	15430.6
215.17935	3895.2
216.09372	3677.0
217.08604	29668.3
217.10127	45016.4
217.12215	9546.2
218.08917	4069.8
218.10861	11502.6
219.08023	12871.2
219.09233	3594.5
219.10139	20108.9
219.11682	76909.9
220.10561	3551.0
220.11897	6503.9
221.0806	5482.3
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221.0961	42706.0
221.13248	72747.6
222.13712	7692.9
223.07515	16068.1
223.09647	15483.6
223.11176	66542.0
223.14792	33186.5
224.15219	6766.3
225.09106	34765.6
225.1273	42102.1
225.16356	16669.9
226.09517	3752.2
227.06978	6729.4
227.1066	39781.1
227.14317	24674.1
227.1794	43499.0
228.10974	4413.3
228.18311	4932.7
229.08592	15759.4
229.10092	19412.1
229.12193	16631.9
229.15831	9620.7
230.10875	3934.4
231.1012	12497.7
231.11681	56380.9
231.13669	4715.2
231.17432	4864.6
232.12257	4771.7
233.08093	15925.2
233.09587	34170.4
233.11926	7103.1
233.13223	65601.4
234.09923	4113.4
234.13649	10094.0
235.07689	6489.3
235.09636	131288.2
235.11142	50864.9
235.14792	48527.0
236.09944	8294.3
236.11635	5182.4
237.09119	35051.7
237.1118	10627.5
237.1273	42818.3
237.16365	67996.6
238.1676	6016.8
239.10637	49007.5
239.14285	26611.8
239.17957	34820.0
240.14578	4934.2
240.18277	5986.8
241.08582	14817.8
241.10132	7257.8
241.12207	94843.0
241.15811	6415.6
242.12534	9056.8
243.10222	33379.1
243.116	32440.5
243.13762	13190.1
243.17375	5544.8
244.12253	5585.6
244.14087	3610.5
245.08293	4476.8
245.0961	12367.7
245.11716	17305.5
245.13231	46088.2
246.13942	6922.0
247.09636	13646.7
247.11157	44118.5
247.14796	43803.0
248.1161	3769.6
248.15202	7459.7
249.09142	16506.9
249.11325	8197.4
249.12714	52930.9
249.16377	21567.5
250.13094	7115.2
251.06941	3811.0
251.09209	8311.5
251.10643	65506.0
251.13078	3703.3
251.14276	25542.8
251.17905	26009.6
252.10905	4760.3
253.08539	10057.8
253.10683	116635.7
253.12204	64686.5
253.15816	20556.8
253.19487	12097.3
254.10954	9651.0
254.12596	5493.4
255.10143	23346.2
255.11642	21401.2
255.13791	15005.4
255.17401	33839.1
256.12378	4899.6
257.09616	7288.5
257.11694	22953.8
257.13226	44277.3
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259.09622	38831.2
259.11148	28858.5
259.13361	8970.0
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260.09998	5261.3
260.15308	3835.6
261.09113	15397.3
261.11185	31126.3
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261.16327	40427.4
262.13489	4207.9
262.16821	8046.5
263.09171	9505.5
263.10651	24544.6
263.14233	34908.9
263.17889	33771.1
264.11133	4180.2
264.1835	3845.5
265.08621	6281.6
265.12192	50432.4
265.15851	27816.4
265.19458	4990.0
266.12659	10890.2
267.10181	21397.9
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267.13785	43281.2
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268.14258	4853.5
269.08084	7037.6
269.09491	3599.4
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269.13226	24746.5
269.15332	12731.7
269.18994	5586.3
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272.15442	5579.0
273.11133	18472.1
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275.09122	26759.9
275.10678	21980.3
275.12784	10224.9
275.14288	32723.3
275.17938	29068.9
277.10709	8013.4
277.12183	53484.3
277.15857	29111.2
277.19479	33560.9
278.12665	10154.4
278.19922	3783.2
279.10144	9898.2
279.12375	5183.5
279.13791	32569.7
279.17441	52126.2
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280.17776	7785.3
281.11679	24710.6
281.13251	9833.7
281.15381	22113.5
281.1897	29919.3
282.12262	3808.2
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282.15787	5245.9
283.09695	6410.7
283.112	8300.2
283.1326	23205.2
283.14789	21102.2
283.16962	6233.6
285.11166	16650.1
285.12744	23010.3
285.14844	14591.6
285.16342	15690.0
285.18494	4227.3
286.15329	4162.6
286.17007	3620.5
287.09277	25530.2
287.1069	10177.6
287.12738	31532.4
287.14291	22811.3
287.17877	29741.6
288.09464	4065.1
288.13019	4833.7
288.14902	4024.6
288.1835	5407.1
289.10654	6437.9
289.12198	34824.4
289.14297	13965.8
289.15768	32472.1
289.19498	21998.0
290.12784	7517.0
290.16159	4963.1
291.10187	7132.9
291.13785	61075.8
291.17456	12645.9
291.21097	11733.6
293.10181	8539.1
293.11694	28051.4
293.13263	5136.3
293.15274	23486.2
293.18942	8157.2
294.15607	6274.6
295.11404	6108.8
295.13251	36250.5
295.14761	7121.8
295.16904	10714.3
295.20486	19631.9
296.13651	5631.5
297.11096	19635.3
297.12619	12851.6
297.15002	16855.1
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297.18475	100241.6
298.12857	4488.3
298.18823	11951.2
299.10776	7449.5
299.12723	19852.8
299.14291	21540.7
299.16284	4882.4
299.17975	11478.8
300.18649	4267.1
301.1062	11024.9
301.12213	24670.7
301.14288	14557.5
301.15784	19827.6
301.19498	26295.3
302.16205	4553.5
302.19913	4142.7
303.08569	7743.9
303.1015	6539.2
303.12164	9131.5
303.13797	34135.1
303.15689	5520.8
303.17371	22874.9
303.21075	20080.9
304.14206	5035.7
304.21371	5265.9
305.1015	52425.7
305.11734	26494.8
305.13538	5124.7
305.15356	18093.4
305.18985	51650.5
305.22577	6962.7
306.10507	7517.5
306.1937	9932.4
307.11703	6409.5
307.13245	24071.3
307.14871	9002.4
307.16879	63179.4
307.20569	9788.3
308.17261	6281.6
309.11115	8660.9
309.12772	9260.0
309.14825	40864.3
309.16437	4629.3
309.18497	14956.3
309.22147	4100.0
310.15192	5078.2
311.11047	7092.7
311.12735	22017.5
311.14316	13368.5
311.16376	9815.4
311.1796	10912.3
313.10666	9489.7
313.12244	14659.6
313.14313	30023.3
313.159	12957.7
313.19556	17273.3
314.16394	4351.3
315.12222	29313.4
315.13797	17796.5
315.15585	4227.9
315.17487	22424.4
315.20981	7108.9
317.11731	7372.2
317.13678	4727.0
317.15366	43495.3
317.189	19304.1
319.1167	5665.9
319.13287	29272.1
319.15063	4656.9
319.16922	20808.7
319.20529	30107.8
320.13721	4510.7
321.0968	8211.4
321.11276	7366.6
321.14798	26277.7
321.16718	5348.1
321.18463	32995.3
321.22144	18152.1
322.18787	5610.6
322.22437	3715.1
323.11218	37439.3
323.12805	14107.0
323.14417	8351.6
323.16403	11288.2
323.18109	6140.2
323.19998	29064.8
325.14258	15493.7
325.15903	12391.1
325.18024	16922.9
325.21515	8205.3
326.18225	4289.9
327.12183	7591.9
327.13831	15955.8
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327.17493	12048.4
327.21075	8745.8
328.16241	9219.5
329.11749	7751.1
329.13834	6554.2
329.15494	18172.0
329.17151	6521.5
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329.22705	4375.5
330.15829	5605.5
331.13235	13663.5
331.15256	6324.9
331.16977	25662.6
331.20523	15193.9
332.1366	6383.8
333.112	6249.1
333.1488	13787.4
333.18436	36098.9
333.22192	18123.2
334.18747	9074.8
335.12726	14961.8
335.16223	19252.3
335.18234	4680.9
335.20074	11525.6
336.16852	3931.0
337.10599	4087.9
337.14276	28300.1
337.15967	4684.3
337.19586	5686.0
337.21588	9034.2
339.12277	7678.7
339.15863	14712.9
339.17667	6171.9
339.19339	6680.0
339.21259	19582.1
339.2301	5824.4
341.13776	10852.8
341.1535	11244.2
341.18973	8707.3
341.20792	4568.7
341.22644	9273.8
342.1582	5787.8
343.13416	7451.4
343.16901	13493.2
343.20645	7801.6
344.17334	5188.0
345.13055	4900.8
345.14948	22783.7
345.18491	15527.8
345.22034	4318.9
346.15231	5338.9
347.12817	23243.6
347.16391	18072.9
347.20013	31825.3
348.13062	5357.8
348.2038	5135.3
349.14468	17063.7
349.17972	31559.0
349.216	28966.0
350.21979	4519.7
351.15891	14632.9
351.19489	47462.5
352.1983	5444.7
353.15317	12770.8
353.17487	10243.6
353.2262	6161.8
354.15851	4942.1
355.11737	5339.4
355.15302	13349.3
355.17154	6792.7
355.20667	5088.8
355.24185	8828.9
357.14835	8542.2
357.18454	9874.9
357.22092	23811.7
358.22531	5531.3
359.1637	9576.2
359.20126	20737.0
359.23666	13895.5
360.20459	4638.1
361.14377	12094.4
361.18008	9333.8
363.1221	5362.4
363.14127	3834.8
363.15906	34104.7
363.1933	17776.5
364.16263	8048.0
365.13754	19365.6
365.17432	21986.3
365.21008	56269.0
366.21481	8709.3
367.17001	6714.4
367.18976	10456.6
367.20737	8467.8
367.22467	15538.4
368.23004	6351.6
369.13205	5820.7
369.18478	10861.5
369.20523	48951.0
370.20996	7623.9
371.16678	17269.6
371.20078	8403.0
371.23782	5187.5
373.146	16054.0
373.18039	10845.0
373.21548	9968.6
373.25269	12657.0
375.23145	12943.1
377.13693	6010.1
377.17459	8371.4
377.21054	12532.8
377.24774	5614.3
379.19061	6153.6
381.14908	6273.5
381.16888	5445.8
381.2236	6218.9
382.20798	4746.6
383.14691	21058.3
383.20016	10365.2
383.22046	112957.4
384.22507	13878.0
385.14368	4771.7
385.17963	7023.6
385.21729	34777.9
385.23798	6841.8
386.22144	7696.3
387.1601	6687.2
387.19489	8160.1
389.17377	9560.1
391.15424	9531.5
391.19046	7868.7
391.22699	13110.3
393.18521	10113.7
395.14655	6193.7
395.20074	5162.3
395.22217	6620.8
397.18134	6148.7
397.25296	7185.7
399.23154	13145.5
401.15814	8976.4
401.21069	9325.3
401.24738	22273.1
403.22626	40696.0
405.17136	7505.7
405.20612	9499.6
407.18466	10197.4
409.1647	10596.7
409.21481	11097.2
409.23822	14148.2
411.19543	12631.7
413.21072	10546.5
415.19055	13170.3
415.26221	5882.9
417.16901	5264.3
417.24155	10592.9
417.27481	4644.2
419.16919	6364.5
419.22113	6547.7
419.25745	10101.6
421.23663	83156.3
422.23962	16541.3
423.2695	5017.0
425.24683	13961.9
427.17334	5360.7
427.22662	22056.1
428.23102	6572.9
429.20529	11285.7
429.24063	4636.8
431.18552	6294.9
431.21973	7037.5
433.20163	4001.1
435.17993	6840.8
435.25287	11582.0
437.26865	5823.1
439.18964	12884.7
439.24835	13377.6
440.25259	7146.4
441.27884	10485.8
443.25827	18591.1
444.2616	8620.9
445.23685	54522.4
446.24048	9295.0
447.25223	13659.7
447.34479	17303.7
449.25027	20022.9
450.25009	6056.0
451.22641	12302.2
451.26291	16590.3
453.24207	9819.9
457.20029	11135.9
461.26855	36549.5
462.27216	5637.9
463.24774	41163.0
464.25192	8088.0
465.26324	7493.1
467.25848	41345.9
468.2601	9195.5
469.23618	16605.4
469.27347	22004.6
470.23987	5435.7
470.27383	5204.3
471.25116	16455.4
472.25867	4580.5
474.46436	4236.5
475.21109	17908.4
476.21475	8226.5
477.24066	30652.1
478.24661	4377.8
479.27832	26215.6
480.28326	6851.9
485.26813	34088.4
486.272	7308.3
487.28363	42916.3
488.28751	8641.5
489.26334	14620.9
493.22156	27728.8
494.22565	5618.5
495.25208	75651.5
496.25494	21668.6
497.28952	11678.2
498.29379	4347.2
503.27737	20935.3
505.25946	7270.5
505.29419	43524.6
506.26257	4512.9
506.29785	10543.3
507.27527	5458.5
511.23239	24065.3
513.26312	113200.9
514.26666	25108.3
521.28961	8942.7
523.30353	8618.7
524.30975	5722.0
531.27386	161781.9
532.2774	38353.6
549.2843	249967.3
550.28754	69037.8
567.2486	5402.1
567.2948	220864.2
567.34058	8031.1
568.29877	52861.7
575.15753	3976.3
584.25598	10111.5
585.26093	9535.1
585.3045	93333.3
586.30762	20410.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QN
PEPMASS=585.305343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 158.0363); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QN
SCANS=4060
ADDUCT=[M+H]+
EXACTMASS=584.298043043702
FORMULA=N/A
SPLASH=splash10-000i-0942000000-095f9af34b46fe420085
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.3652	2115.2
103.05409	10449.4
105.03349	3445.3
105.0698	117340.6
106.07323	8189.0
107.04905	34533.1
107.08542	95651.3
108.08884	7070.4
109.02839	3559.9
109.06475	24320.8
109.09738	4193.2
109.10111	73119.7
110.10464	3622.6
111.04392	10325.7
111.08035	12001.3
112.05021	3993.0
113.02325	31363.8
113.05952	21297.0
113.09598	2300.1
115.03886	9667.0
115.05416	14401.0
116.06184	4192.3
117.06977	105628.2
118.073	10491.0
118.43398	2522.4
119.0491	10190.1
119.08546	80163.9
120.08865	6142.3
121.06472	29652.5
121.1011	52616.1
122.06781	2787.2
122.10445	3591.4
123.0439	58000.3
123.08042	16670.2
123.11676	13363.9
124.48521	2202.2
125.02328	17652.4
125.05961	13386.1
125.0959	4073.8
126.05487	69086.4
127.03875	5524.9
127.05817	2831.6
128.06194	9782.2
128.07042	11981.8
129.06973	94511.4
130.07304	9228.2
130.07739	2562.1
131.04903	15696.4
131.08542	138960.5
132.08875	7795.1
133.0647	32831.1
133.10104	58145.4
134.06798	2366.5
134.10432	3826.2
135.04375	5027.1
135.0802	13819.8
135.11667	39184.3
136.12041	2257.0
137.0596	39104.0
137.09586	5731.7
138.05484	247849.2
139.03886	177425.8
139.05791	9882.7
139.07523	16557.7
140.04222	9680.5
141.01801	2155.4
141.0545	78191.4
141.06964	34033.2
142.05765	4038.9
142.07799	5268.3
143.08546	70531.1
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144.08852	2525.4
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146.06776	3833.8
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147.0748	3816.1
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148.08371	2920.5
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149.05962	43353.2
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149.13249	24683.7
150.06276	4384.6
151.03906	12670.0
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151.11163	5992.7
153.05452	8410.8
153.06975	7890.6
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155.07019	45523.1
155.08542	58324.8
156.08887	3707.5
157.0648	20059.4
157.10121	47384.9
158.10439	4069.8
159.04427	3399.1
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161.09628	7456.1
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162.13631	2768.0
163.03938	3293.0
163.07526	39053.8
163.11174	2603.7
163.14804	3349.6
165.05461	98645.3
165.06949	11110.4
165.09094	44814.1
166.05779	5577.2
166.07753	6381.3
167.07019	80478.8
167.08543	46622.6
168.06551	88076.4
168.07272	3585.3
168.0883	3448.1
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169.08594	3590.8
169.10115	43946.3
170.10371	4581.6
171.08037	27455.4
171.11673	46218.9
173.05978	12764.2
173.09099	29606.3
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175.07544	19491.3
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175.14813	8324.5
176.07858	2785.2
177.05453	29081.4
177.09087	7025.6
177.12721	12350.3
178.07779	2855.5
179.07001	9319.5
179.08553	28726.0
180.08864	2380.5
181.04919	4100.5
181.06468	5163.8
181.08595	20241.6
181.10101	62356.8
182.10373	2700.1
183.06508	60663.4
183.08034	21756.6
183.10182	13201.1
183.11673	41612.6
184.0685	3869.7
184.10493	2315.5
184.12001	4541.8
185.05951	9405.5
185.08076	18514.6
185.0959	20680.9
185.13232	54285.5
186.07597	87723.5
186.13463	2467.2
187.07431	11806.3
187.11177	12428.5
187.14798	166156.0
188.15137	12723.9
189.09097	14764.8
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191.08459	10621.0
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199.14795	22875.3
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201.09087	17125.3
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203.06999	5013.4
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211.11192	14076.6
211.14803	26591.1
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235.09637	56567.9
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280.17761	7898.8
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287.12723	15053.7
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289.12216	10921.3
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305.15375	7507.1
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308.13617	2496.9
309.11148	3412.5
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321.14828	8855.5
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327.12119	4113.6
327.13873	4822.9
327.15884	28114.2
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328.16257	5062.3
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329.13452	11400.2
329.15405	8899.1
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331.13315	4853.9
331.16913	9664.9
331.20602	5066.1
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335.12628	5984.5
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368.23114	3098.9
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372.18878	12389.7
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375.23239	5538.2
379.15402	2964.9
379.19003	5215.0
381.16837	5052.1
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383.14789	5942.6
383.19931	4933.2
383.22086	46529.0
384.22491	7984.1
385.17908	4498.6
385.2175	14507.3
386.21994	3041.6
387.19626	4484.8
389.17624	5448.2
391.22614	5262.2
393.18439	3326.2
395.1467	3364.3
399.18665	11435.6
399.23123	4488.9
401.15613	4256.8
401.21198	3275.9
401.24692	8967.0
403.22638	14036.4
405.20596	3395.0
407.23514	2652.8
409.16647	4097.3
409.21542	5086.0
409.23782	5862.0
411.19464	2949.1
417.24094	4921.5
419.21805	2991.3
419.25757	5844.6
421.23682	33632.2
422.23981	6761.4
423.18091	3125.2
425.2467	5138.7
427.1821	43062.1
427.22617	14929.6
428.18546	4882.9
428.22955	4233.6
429.20459	4793.7
429.24014	2982.4
435.25473	4689.2
437.2652	2970.6
439.18973	5507.1
439.24591	2696.2
441.27777	2923.6
443.22363	3405.0
443.25699	5019.0
444.20816	10118.2
445.23761	18775.8
446.2402	4757.8
447.25308	3335.5
447.34641	7297.1
449.24677	7281.4
451.22626	3024.4
451.26144	4478.2
453.24017	3804.4
457.20013	7239.2
461.23553	9394.6
461.26855	13904.6
462.26987	3732.8
463.24774	17396.1
464.25214	3071.7
467.25818	14725.3
469.23926	5189.8
469.27368	11914.8
470.27774	3656.8
471.25357	4566.6
475.2103	7575.0
477.2424	10182.0
479.27966	9831.4
480.28314	4084.1
485.26785	12553.0
486.27225	4953.8
487.24857	4218.5
487.284	12647.6
489.26215	5233.4
493.22073	9943.5
495.25165	26057.4
496.25519	4903.6
497.23523	5182.4
497.28836	5462.2
498.21924	14066.3
503.27829	7622.5
505.29385	12639.2
507.27264	3397.4
511.23245	8097.5
513.26318	34606.3
514.26685	9301.1
515.24609	39021.9
516.24908	5775.6
521.29059	3252.4
523.30396	5367.6
524.3075	3435.3
531.27362	59733.0
532.27643	15860.9
548.27222	2957.9
549.28448	91215.8
550.28784	21108.6
567.2948	93441.4
568.29889	21211.8
585.30542	32309.1
586.31024	10782.1
587.26532	10996.3
604.29395	22398.9
605.29602	5112.0
612.25061	4646.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QO
PEPMASS=585.37926
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 158.1103; sirius atomic difference: 12C, 14H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QO
SCANS=4061
ADDUCT=[M+H]+
EXACTMASS=584.3719599471821
FORMULA=N/A
SPLASH=splash10-052g-0940000000-b643e109f1349fad1913
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05411	4183.6
104.01212	1683.8
105.06993	76558.1
106.07329	3671.2
107.04916	24147.0
107.08554	48499.3
108.08906	1618.9
109.0648	18258.5
109.10125	14124.3
111.04401	3293.7
111.08038	11346.1
113.05962	4335.5
115.05431	5894.9
117.06989	35608.6
119.04908	3076.3
119.08558	54598.5
120.08888	4027.3
121.06486	37288.7
121.10119	14983.3
122.10455	2285.6
123.04409	9272.3
123.08043	20558.5
123.0996	1816.5
123.1168	4927.1
125.05976	17196.6
125.0965	3467.5
127.11167	3574.2
128.0619	8798.0
129.06984	32796.4
130.07312	2167.5
130.07761	1741.4
131.04913	9862.8
131.08557	58289.9
132.08897	4270.4
132.81981	1894.8
133.06477	15998.9
133.10118	33238.1
134.10419	2967.1
135.08051	19622.2
135.11679	15061.7
135.86478	1751.0
137.05963	4887.8
137.09605	7930.4
139.07076	2034.9
139.07541	6794.0
141.05472	3276.2
141.0697	10110.6
141.09113	3712.9
141.72234	2080.7
142.07791	4427.4
143.07043	5718.7
143.08562	61767.7
144.08897	4224.9
145.06487	29807.6
145.10123	73412.0
146.10442	4420.9
147.08038	21626.2
147.11691	12907.8
149.05977	5640.2
149.09631	15619.1
149.13277	3143.8
151.07542	8905.1
151.11185	3823.2
151.14835	3130.4
153.07033	2433.8
153.0912	2925.0
153.12769	4219.9
155.08556	29089.4
157.06487	2353.8
157.10132	49325.2
158.10458	3003.6
159.08069	14084.9
159.11694	20487.7
160.12015	2643.2
161.09618	31844.1
161.13275	12531.7
163.07515	4283.3
163.11197	6971.5
163.14822	3158.3
163.67007	2002.5
165.0697	2915.4
165.09138	10453.0
165.12762	1950.9
167.07021	3459.5
167.08566	19587.5
167.1067	3762.5
168.09377	4378.6
169.08597	2978.2
169.10133	29480.8
169.1223	2190.4
171.08034	15117.3
171.11696	20009.4
173.0961	16074.2
173.11713	3021.4
173.13254	6841.4
175.11188	16741.5
175.14821	4725.6
177.09106	6804.8
177.12691	3940.4
177.1637	5591.8
179.08551	5612.2
179.10683	13618.4
179.14311	7508.2
180.09372	3480.5
181.10123	38585.2
181.12213	10125.7
182.1089	6489.3
183.08009	4037.3
183.10146	3911.6
183.117	29954.2
184.11989	2687.7
185.08063	2350.8
185.09615	15567.4
185.13254	23205.5
187.11159	12255.1
187.14804	9119.1
189.09152	4605.4
189.12743	7007.1
189.16391	3368.4
191.08536	2133.4
191.10675	6818.2
193.10123	11547.0
193.12196	5174.9
194.1095	2683.2
195.08015	1915.7
195.10086	2000.2
195.11685	28755.5
195.13789	6171.7
197.09613	6416.5
197.11847	9134.5
197.13246	47747.7
197.15303	1779.4
198.10442	2865.1
198.13591	6484.4
199.11169	13560.4
199.13306	3304.3
199.1479	23949.3
200.15254	1848.6
201.12749	8800.8
201.16347	4053.2
203.10658	3516.5
203.14336	2361.0
203.17938	7451.9
205.10135	4170.0
205.12216	4022.8
205.15884	9199.7
207.1171	13821.4
207.13786	6467.8
207.17459	1904.4
208.12454	3314.9
208.15936	2145.1
209.09624	3735.1
209.13229	9985.7
211.11176	6547.9
211.14832	13107.8
213.12741	27912.3
213.14835	5371.1
213.16383	9965.4
214.13016	2328.1
215.10693	3822.1
215.14337	11520.0
217.12286	2910.8
219.11722	5510.2
219.13698	2122.3
219.17444	1957.4
221.13292	12244.8
221.15384	5141.4
221.18956	2553.9
223.11169	4612.6
223.13249	2642.7
223.13696	2874.1
223.14832	45635.6
223.16928	2967.7
224.15184	4649.3
225.1275	7784.2
225.14859	17131.6
225.16391	8662.6
227.14241	4219.7
227.17978	1941.1
229.12233	2768.9
229.15906	9922.4
229.19511	2011.1
231.11696	3754.3
231.13783	5125.2
231.17479	10173.8
232.12534	2846.2
233.13246	6080.5
233.15366	9064.2
235.11157	2413.7
235.14842	8096.4
237.12798	6031.0
237.16409	10512.0
239.1434	16048.9
239.16432	2657.0
239.1797	8149.3
240.14639	2993.5
241.12279	4072.9
241.15877	120958.4
242.16231	10950.4
243.13815	3050.7
243.15915	4224.9
243.175	3210.0
245.19029	2401.7
245.88405	1881.2
247.13638	1971.2
247.14824	9777.9
247.16917	8395.8
249.12726	4814.4
249.149	4889.3
249.16393	12736.6
249.18459	13006.0
251.1432	5542.5
251.16411	20069.3
251.17784	3042.5
252.16704	3364.1
253.15886	3929.1
255.17462	9683.1
257.15329	5885.7
257.17499	2756.6
257.18982	4122.5
259.14865	4094.1
259.16968	4744.3
261.16394	4984.1
263.14246	4191.0
263.17975	4565.6
265.15845	12741.4
265.18051	9101.3
265.19415	4175.9
267.17404	13215.3
269.17505	6138.5
271.14761	2771.8
273.16327	3724.6
273.185	4094.8
275.16391	6929.2
275.17957	6180.8
277.15826	2752.1
277.18011	5381.9
277.19458	2889.2
279.17609	2505.5
281.19006	9113.9
283.16977	10582.7
283.20557	3547.3
285.18512	6057.8
287.20032	1932.6
287.42184	1879.8
289.19446	2386.8
291.17511	4200.1
291.19556	13111.0
293.15979	2009.5
293.17477	11402.3
293.19049	9659.4
295.2052	2784.8
299.1792	2095.4
299.20007	2838.3
299.24924	2095.3
301.1799	3210.6
301.19559	2446.8
303.19547	5502.7
307.20587	6342.4
309.18527	7648.5
309.20538	3950.4
309.22174	2047.6
311.20056	8731.4
316.6615	1913.4
317.19012	4580.9
317.20966	2307.0
319.20563	5556.6
321.18643	2235.8
321.20569	3996.1
325.21686	2475.8
327.19507	2898.0
329.21252	2216.3
333.22192	2602.3
335.20065	5065.7
337.21671	7531.6
341.22729	2208.4
345.69821	1909.8
351.2121	2542.4
351.23245	3802.3
353.21024	2484.2
355.22684	7068.4
363.23203	3210.2
369.22177	2378.2
371.21918	1977.7
373.23706	7836.5
377.24823	2779.7
391.24734	9478.9
405.24066	3763.9
455.40054	1938.1
463.28339	2212.7
491.31174	1969.4
495.32507	2250.0
504.30942	2553.4
505.33054	2074.1
513.33649	5936.1
514.33777	2049.6
531.34631	12020.2
532.34985	3108.8
549.35828	17672.5
550.36127	3328.1
552.58508	2037.6
567.36884	26895.4
568.37164	3947.9
585.37872	24207.9
586.38086	5298.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QP
PEPMASS=585.430054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 158.1611; sirius atomic difference: 17C, 18H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QP
SCANS=4062
ADDUCT=[M+H]+
EXACTMASS=584.422753710938
FORMULA=N/A
SPLASH=splash10-0avi-0941120000-7c5a35e07f145bae96fd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.04958	318.0
95.08477	2556.0
95.60835	38.0
95.92762	32.0
96.08907	574.0
96.66137	30.0
96.68575	34.0
96.71461	40.0
97.02699	92.0
97.064	944.0
97.10062	150.0
97.21703	32.0
97.87608	22.0
97.92197	24.0
97.95032	24.0
97.96636	26.0
97.98417	22.0
98.01444	22.0
98.05242	28.0
98.07812	22.0
98.1026	92.0
98.12944	24.0
98.16325	24.0
98.22852	36.0
99.06989	38.0
99.08078	100.0
99.63953	24.0
103.05419	110.0
104.06105	46.0
105.06947	3108.0
106.0735	528.0
106.7214	24.0
106.73973	22.0
106.75571	22.0
106.77356	44.0
106.80851	26.0
106.84042	24.0
106.86689	24.0
106.8924	26.0
106.90582	24.0
106.91795	22.0
106.94114	22.0
107.04723	72.0
107.08435	3204.0
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108.08801	194.0
108.12299	34.0
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109.0262	26.0
109.04073	28.0
109.06384	490.0
109.10054	2880.0
109.36562	28.0
109.469	36.0
109.61627	28.0
109.78481	26.0
110.08746	58.0
110.1045	306.0
110.13989	32.0
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111.08086	182.0
111.11591	140.0
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112.05106	92.0
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118.07354	64.0
118.76876	24.0
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119.01334	36.0
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119.08506	3430.0
119.34151	24.0
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120.26398	36.0
120.36752	32.0
121.06298	138.0
121.1012	2590.0
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122.03255	24.0
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122.37781	28.0
123.08089	488.0
123.11572	554.0
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124.08672	72.0
124.11854	38.0
125.05938	256.0
125.09474	438.0
125.38209	46.0
127.05303	60.0
127.11207	464.0
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128.06189	204.0
128.11592	108.0
129.06836	342.0
129.11612	40.0
130.07372	196.0
130.13011	24.0
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131.06403	50.0
131.08554	1424.0
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131.39983	34.0
132.08899	170.0
133.06383	58.0
133.1003	3062.0
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133.98042	34.0
134.02292	24.0
134.05981	24.0
134.08394	22.0
134.10443	210.0
134.16095	24.0
134.89595	54.0
135.07954	266.0
135.11638	1864.0
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135.28728	26.0
135.34116	40.0
135.47044	72.0
135.67485	66.0
137.05882	74.0
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137.13129	70.0
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138.17767	34.0
139.05806	32.0
139.07343	76.0
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140.11478	64.0
140.35956	24.0
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142.66731	22.0
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142.82066	24.0
142.84283	24.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QQ
PEPMASS=585.42627
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 158.1573; sirius atomic difference: 17C, 18H, -4O); spectral match to CCMSLIB00005777272, Massbank:MSJ00121 Antheraxanthin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QQ
SCANS=4063
ADDUCT=[M+H]+
EXACTMASS=584.41896953125
FORMULA=N/A
SPLASH=splash10-05mk-0931010000-f430f2c46844079db42f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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732.35809	24.0
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END IONS

BEGIN IONS
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PEPMASS=586.43335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 159.1643); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QR
SCANS=4064
ADDUCT=[M+H]+
EXACTMASS=585.426049609375
FORMULA=N/A
SPLASH=splash10-0aos-0941010000-b0c58cc1a42ec2982152
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1448.16357	48.0
1448.47485	46.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QS
PEPMASS=587.395113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 160.1261; sirius atomic difference: 12C, 16H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QS
SCANS=4065
ADDUCT=[M+H]+
EXACTMASS=586.38781289247
FORMULA=N/A
SPLASH=splash10-00lu-0940000000-c0bac532d0ea592dbd1f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05416	5345.4
105.04476	1908.4
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349.21603	2556.3
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353.24835	5591.7
355.22653	7114.8
361.2529	5445.9
367.2262	2405.1
371.23682	4511.0
373.23758	8306.0
374.24069	2907.6
379.26282	6660.6
382.76306	2694.1
387.25275	2988.1
389.24817	4485.8
397.27374	3729.7
403.24814	10823.1
407.25925	5731.8
417.26355	4705.2
425.26965	6308.0
439.28384	4365.1
447.34668	4127.8
469.34641	3764.7
487.35849	4775.9
497.34161	6541.2
507.34567	2399.2
507.38226	2661.0
515.35205	22326.7
516.35388	4134.2
533.36243	50714.3
534.36743	12208.4
551.37299	49582.9
551.41418	3211.7
552.37653	11106.8
569.3421	3403.1
569.38293	27969.0
570.38623	7495.0
587.35388	7169.9
587.39496	12391.1
591.00208	2292.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QT
PEPMASS=589.351883
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 162.0829; sirius atomic difference: 8C, 5H, 3F, 6N, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QT
SCANS=4066
ADDUCT=[M+H]+
EXACTMASS=588.34458319
FORMULA=N/A
SPLASH=splash10-00xr-2973100000-b3ec78c59ffff12385f0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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107.08566	50425.2
109.02853	2182.6
109.06489	20361.6
109.10123	27707.9
111.0441	3190.3
115.0544	4554.6
117.06995	76021.6
118.07338	3269.9
119.04928	7883.2
119.08563	90743.5
120.08901	3689.6
121.0648	20673.4
121.10126	48432.9
123.0441	3242.5
123.08054	7993.6
123.11687	25447.7
125.05984	12779.3
125.09624	1894.7
127.03888	2305.0
127.07542	20591.4
128.06154	2195.6
129.06995	15598.8
131.08562	37333.8
133.0649	9970.2
133.10126	58619.6
134.10466	3636.1
135.08049	16597.2
135.11691	51531.6
136.12009	2491.6
136.79688	1569.6
137.05966	13724.7
137.09618	15899.5
137.13242	10236.4
139.11151	2047.8
141.06981	7295.9
141.09113	2527.1
143.07034	5313.7
143.08572	18741.4
144.09355	2165.1
145.06499	20044.8
145.10127	35234.8
147.07542	2995.7
147.08052	19653.7
147.11691	25652.8
149.05952	2478.6
149.09618	6561.8
149.13278	16718.6
151.07544	5794.2
151.11177	5006.2
153.05464	2154.7
153.09103	5381.7
155.08557	10088.8
157.06512	4232.9
157.10135	11948.0
157.10683	1955.4
158.47343	1882.8
158.52858	1692.5
159.08054	7317.9
159.11696	29204.9
161.05969	2663.4
161.09622	18322.0
161.13275	19762.6
163.07562	21083.4
163.11182	13125.4
163.14821	6389.4
165.09122	31135.2
166.09441	2593.2
167.07013	2630.5
167.08569	7488.6
169.0862	7361.0
169.10127	16377.6
171.08063	7269.4
171.1169	23395.7
173.05994	2393.7
173.09613	4193.8
173.1326	24723.2
174.14067	2656.2
175.07549	6764.5
175.11188	3395.1
175.14828	31730.5
176.1514	3130.2
177.09096	4620.0
177.16335	2982.6
179.07062	2253.5
179.08571	3636.9
179.10693	17395.9
181.08621	7541.5
181.10133	14420.2
181.12228	2168.0
183.0806	6615.3
183.10175	126496.6
183.11671	15276.1
184.10498	6018.5
185.09615	7551.2
185.13252	14777.9
187.07523	4627.9
187.11206	7497.8
187.14819	16038.5
189.09099	15546.1
189.12773	7055.2
189.16367	11049.7
191.07018	2129.5
191.10666	5112.3
191.14305	4318.0
193.10135	3145.1
193.12202	1866.5
195.10194	2735.1
195.11662	13335.2
197.0961	7026.2
197.11728	5542.9
197.13266	6471.4
199.07513	2748.1
199.09662	7092.0
199.11174	5381.0
199.14793	8819.9
201.09102	10302.2
201.11246	14143.8
201.12733	4983.5
201.16391	22872.2
202.11572	2303.3
203.10628	9370.1
203.17937	2183.2
204.11061	2780.7
204.95151	1981.1
205.08588	3176.0
205.10139	2552.1
205.12283	3026.4
207.10188	9337.4
207.11734	6751.8
207.13834	3487.9
209.11757	4712.6
209.13237	8697.9
211.11203	5640.9
211.14809	5140.0
213.0912	5049.4
213.1275	4573.7
213.1638	4668.1
215.10677	12240.6
215.12761	2313.4
215.1434	5470.1
215.17964	2240.3
217.12236	11616.0
217.15936	2280.3
219.1017	4903.9
219.11714	5459.9
219.13765	2134.6
221.13257	8806.5
223.09767	2643.0
223.1118	3673.5
223.14816	5848.1
225.11182	4061.2
225.12785	4304.4
225.16386	7435.5
227.10683	9972.8
227.12834	3897.5
227.14331	4138.9
227.17953	21310.2
229.12253	19846.5
229.19543	12341.8
231.10199	4312.2
231.11726	2797.4
231.13837	2896.2
233.11725	4110.8
233.13272	5890.1
235.13304	16174.4
235.14792	8806.7
237.12753	3710.7
237.16405	3170.5
239.10687	6300.4
239.1797	4720.7
241.12268	12346.3
241.15866	2449.4
243.10153	2688.2
243.11716	1847.2
243.13771	4124.0
245.11726	2707.3
245.13344	3128.5
245.1541	2132.7
247.1483	5314.6
249.11218	2819.5
249.16388	3950.1
251.10747	2007.4
251.14285	4480.9
251.17963	6230.8
253.12268	6034.7
253.14372	14070.4
253.19518	7110.8
255.13786	8106.3
257.13257	2476.6
257.15405	2510.7
259.13361	4143.8
259.14813	3731.9
261.14893	1849.9
261.16415	4719.5
263.17972	2027.2
265.12265	2956.2
267.13849	9011.8
267.17429	7809.4
267.21155	4160.6
269.11819	2837.9
269.13843	6433.0
269.15396	6718.7
269.19022	5392.2
271.13342	4927.9
271.20596	6019.3
273.14917	2356.8
275.17969	4863.6
277.12207	2297.6
277.15881	3319.7
277.19528	6749.7
279.12357	2450.1
279.13782	5352.2
279.17441	7678.3
281.11667	1984.3
281.15338	8423.5
283.13367	2472.7
283.1481	1859.0
283.16959	2621.0
285.14926	2156.6
285.18515	26927.4
286.18811	2308.3
287.12753	2459.2
287.16434	2006.1
287.17981	2526.8
287.20029	1976.4
289.14343	5328.2
291.15897	2206.1
293.15381	4707.2
293.22577	3103.3
295.1333	2971.9
295.16937	5131.5
295.2063	3115.3
297.18521	13761.0
298.18851	3290.5
299.1279	5860.9
299.16394	4605.0
301.1951	3393.1
303.15945	2712.4
304.14319	2059.4
305.15353	3003.9
305.18967	2304.7
307.17017	3973.2
309.18518	2230.7
311.20026	3862.0
313.21576	2965.8
314.81323	2262.3
315.19492	2846.1
317.13837	14798.5
317.19025	2412.2
319.17035	2424.2
319.20551	2748.4
321.18542	8163.6
323.20044	8463.6
325.14398	1952.0
331.2428	2895.6
335.14902	4096.5
335.2016	3339.5
337.21594	14522.2
339.19543	4931.9
339.23209	2518.3
341.21136	4754.1
349.18121	3459.0
355.22693	7197.3
357.20746	3242.5
359.22202	3947.4
365.20953	1992.6
373.23785	7658.6
377.24844	4680.9
379.22888	2176.8
387.18036	2099.0
395.25797	2621.6
401.19348	2634.5
401.24802	3415.9
417.27811	2948.6
419.25797	3446.1
447.34607	2876.5
455.29565	3064.1
457.31009	2966.2
473.30508	3931.6
475.31866	2587.1
483.28922	4043.6
491.31683	3425.8
493.33249	3440.8
501.30014	11856.8
509.32666	2932.7
511.34229	2909.5
519.31061	13034.7
520.31281	5767.1
537.32202	17038.2
538.3241	3438.2
555.33234	9929.0
556.33759	2156.1
562.34052	1995.3
573.34076	7695.3
590.29376	2804.9
590.33838	43125.2
591.34363	28163.5
592.34937	4626.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QW
PEPMASS=592.366463
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 165.0975; sirius atomic difference: 7C, 11H, 5N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QW
SCANS=4069
ADDUCT=[M+H]+
EXACTMASS=591.359163018777
FORMULA=N/A
SPLASH=splash10-00lr-0942110000-f42e83b743963e296746
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05412	5775.3
103.07552	2531.4
105.06997	128974.6
106.06493	1939.9
106.07342	10054.9
107.0492	51452.5
107.08562	55120.2
108.0526	4124.9
108.08092	4313.4
108.08877	5551.7
109.06492	53791.0
109.1012	17442.0
110.06828	3810.7
110.09657	4911.2
111.04417	14461.4
111.08046	8518.3
112.07574	5616.7
113.05966	2590.1
114.09145	247274.7
115.05421	12983.7
115.07541	9041.1
115.09477	10727.7
117.06995	140368.6
118.06519	24943.2
118.07334	8137.0
119.04915	22550.7
119.08561	134705.7
120.0528	3202.0
120.08894	10415.6
121.05087	1992.7
121.06485	39415.3
121.10126	54313.8
122.06819	3760.0
122.09657	6894.2
122.10457	3420.1
123.04412	5859.7
123.08049	33773.8
123.11684	4268.1
124.07584	4058.1
124.97817	2262.4
125.05975	5714.6
125.09612	6472.0
126.09173	2704.0
126.60155	2386.2
127.07539	5269.9
128.06207	7028.6
129.05469	67169.3
129.06993	58657.7
130.05841	2587.3
130.07332	5116.9
130.0778	2733.3
131.04921	26523.7
131.07831	2440.1
131.08563	131501.8
132.0889	15643.2
132.10199	293004.4
133.02826	3367.3
133.06485	63025.2
133.1012	65217.4
133.10553	13482.6
134.05986	2478.7
134.06827	5032.5
134.10477	5909.8
135.08051	31091.4
135.11681	17307.8
136.07578	31228.6
136.12038	2946.3
137.05994	5856.0
137.09605	15398.5
138.0914	5263.7
139.07549	4640.3
139.11186	2387.1
141.05461	2253.1
141.06996	29138.3
141.09097	2928.7
142.07304	3233.5
142.07803	5133.5
143.08569	81425.4
144.0809	8934.0
144.08876	6549.5
144.09395	3504.8
145.06493	63419.7
145.10133	110078.8
146.0681	3796.4
146.10437	10471.5
147.08051	59393.1
147.11699	67450.1
148.07614	5555.4
148.0835	4715.5
148.12016	9438.1
149.05978	7326.8
149.09631	34271.4
149.13275	13643.2
149.45111	2186.6
150.06334	2772.8
150.09171	4999.2
150.09938	4362.0
150.10481	2624.4
151.07549	8167.7
151.11211	5352.2
152.10638	2508.7
153.07018	4658.0
153.09119	6282.9
155.08569	56978.0
156.08911	5915.1
157.06502	22950.3
157.10146	110889.6
158.10487	9182.5
159.0807	39989.5
159.11705	61220.8
160.08411	3038.4
160.12024	6957.7
161.0963	33873.9
161.1326	24990.8
162.09152	13458.5
162.09883	4140.2
162.12799	2591.8
163.06078	2513.6
163.07564	4412.5
163.11205	17048.0
164.10715	4897.3
164.14359	42037.2
165.07011	5261.8
165.09125	31783.9
165.12762	24407.3
165.1474	3135.1
166.07829	2428.7
166.09419	3355.6
166.12294	6083.4
166.13075	4716.5
167.08565	25348.3
167.10695	9449.7
169.06499	6105.3
169.08617	3098.1
169.10143	50677.1
170.1046	5902.7
171.0807	15057.7
171.117	51378.2
172.12047	6063.6
173.09628	40167.6
173.13272	40623.7
174.09151	3504.0
174.09918	2442.3
174.12796	5473.9
174.13548	3644.3
175.07545	4294.9
175.11197	25223.7
175.14816	6094.9
176.10738	4413.4
176.11453	2702.5
177.09114	9001.2
177.12769	13733.4
179.08562	16724.5
179.10667	7543.4
180.13885	3755.1
181.08809	2126.5
181.10143	39150.9
182.11014	4354.6
182.11757	5275.8
182.15414	104357.8
183.08058	18992.6
183.10269	3605.4
183.11697	70839.6
183.13783	3383.1
183.15753	12174.5
184.1199	6215.9
184.13316	4408.1
185.09628	64247.0
185.13258	39850.2
186.09181	2707.9
186.09912	4982.0
186.13582	3472.2
187.11186	20138.1
187.14832	31119.3
189.09129	5596.6
189.1273	8989.5
189.16399	3420.8
190.1227	2563.3
190.13109	3420.4
190.15912	7772.4
191.08568	4401.8
191.10692	5242.2
191.14371	4077.4
192.13847	9903.7
193.10117	19119.9
193.12202	4882.5
194.15419	9856.0
195.08083	2653.1
195.10213	5115.7
195.11696	45299.9
195.12515	4065.9
196.12025	6289.8
196.13329	2467.7
197.09624	17041.3
197.13268	72197.4
198.13638	8529.9
198.14896	4643.2
199.0753	2479.2
199.1118	27255.6
199.14833	40004.9
200.10678	3257.6
200.11513	3187.1
200.16458	274781.3
201.09108	3292.6
201.12764	19440.4
201.16818	26374.6
202.12267	7062.7
202.14383	7938.1
203.1068	7871.2
203.1432	7873.1
205.1013	11863.7
205.12262	6751.3
207.11697	33271.3
207.13797	3231.3
208.08864	2588.0
208.12077	3930.3
208.17	8672.9
209.09634	10226.1
209.13275	38165.0
210.13818	2908.0
210.14925	7127.1
211.11215	12938.4
211.14832	36278.1
212.15536	2032.0
212.16487	7013.1
213.09135	4136.8
213.1274	16703.2
213.16411	9524.8
214.13182	2900.9
215.10695	7501.5
215.14339	34410.8
216.1239	2978.6
216.14763	3840.4
216.15919	2201.4
217.10138	3064.9
217.12279	2562.0
217.15936	2733.1
218.15385	6612.1
219.08102	2323.2
219.11711	18659.6
219.13829	3654.8
221.09648	8154.6
221.11755	4879.0
221.13261	28874.1
222.13858	2368.8
223.11217	12372.1
223.13245	3312.0
223.14848	22340.8
224.153	2497.4
225.12767	37895.4
225.16414	18330.2
226.13141	6819.2
226.17052	4113.6
226.18045	25412.5
227.10715	3880.8
227.14352	9547.3
227.1801	4485.9
228.13768	2564.3
228.15953	12908.7
229.15941	7767.7
230.15388	2603.3
230.17508	4120.6
231.11707	11440.8
231.13809	6759.9
232.17007	2541.9
233.09654	3554.9
233.13281	21540.3
233.1535	2699.5
234.14105	2925.8
234.18431	2729.2
235.11183	5991.5
235.1483	25712.1
236.15335	6474.3
236.16495	16329.2
237.12808	7211.1
237.15146	3865.3
237.16389	38463.3
238.16725	6526.7
239.10718	3243.5
239.14317	6979.2
239.17955	9427.8
240.13771	2510.2
241.12151	2524.0
241.15881	10028.8
242.13725	2761.9
242.1541	3026.9
242.17516	2315.7
243.11807	4236.6
243.13821	48982.9
244.14163	7583.5
244.16971	16817.5
245.11948	3173.8
245.13295	7665.8
245.15433	5182.9
246.17062	6942.2
246.67021	3080.2
247.11192	4756.3
247.14853	18871.8
248.15352	3109.5
249.12766	9604.0
249.16408	21601.5
250.1321	2991.6
250.16864	3485.8
251.1434	9853.0
251.17949	18552.0
252.19627	6777.6
253.15912	18155.7
253.19574	4628.5
254.175	17965.6
255.17461	10998.5
255.67496	4891.6
256.12613	2389.2
257.13284	6413.8
257.15305	3790.6
259.14865	15320.0
260.15265	2575.5
260.16479	70578.3
261.12766	9875.0
261.16574	23583.6
262.16852	4960.5
262.18076	42690.4
263.12918	2986.3
263.14362	10161.0
263.18005	19469.7
264.18393	3796.7
265.15912	9364.0
265.19553	9985.2
267.13873	2780.6
267.1745	8309.3
268.16843	3200.7
268.19159	5267.7
269.1312	3792.4
269.15396	3623.6
269.19073	4169.1
270.20657	5365.3
271.14816	7335.8
272.18607	40924.4
273.16382	14633.9
273.1879	3225.2
274.16714	3203.2
274.68332	5826.7
275.14365	7349.1
275.16434	5053.8
275.18008	20486.2
276.18405	5330.3
277.1452	3276.3
277.15918	8815.7
277.19492	13771.5
278.15903	2559.1
278.20248	6473.9
279.13876	3457.5
279.17477	13111.1
280.19101	94967.3
281.1377	2312.0
281.19342	18190.7
282.18512	4901.0
283.1489	4838.2
283.1694	5046.9
283.18912	3619.4
285.16428	9556.8
286.20187	4246.7
287.14319	3571.8
287.17917	13793.5
289.15875	7989.5
289.19525	13048.7
290.19687	16534.3
291.1748	13062.9
291.21152	10108.6
291.69385	4389.1
292.21661	2892.2
293.17566	2423.5
293.19101	8090.3
294.20721	3400.2
295.14841	3089.8
295.20676	4237.9
296.20087	3580.0
296.22278	4391.7
297.16415	3659.6
297.18542	5655.6
298.20163	88239.2
299.1647	3315.8
299.17926	11919.3
299.20538	12891.1
300.18292	3193.4
301.16031	4931.6
301.17926	2552.2
301.19537	11704.8
302.20236	5954.2
303.17499	8239.1
303.21075	10813.3
304.21704	2127.5
305.19049	9397.7
305.22568	3094.7
307.20575	3882.3
308.20081	5982.5
309.16357	2276.2
311.1799	4749.2
312.23257	8166.9
313.1593	4150.8
313.19449	11587.1
313.70654	4630.0
314.21213	2896.2
314.2319	3307.8
315.17404	6503.0
315.19321	3440.1
315.21097	8275.6
316.21219	211086.9
317.19034	8995.3
317.21469	27169.8
319.16956	4508.7
319.20602	8266.7
320.21539	3887.8
321.18604	3702.1
321.22192	4134.6
323.19931	2690.4
325.1955	7812.5
327.21082	5997.6
329.19022	6120.2
329.22678	5028.7
330.19592	2305.3
330.24396	18723.2
331.20575	6260.8
331.24423	8015.6
333.22296	4297.9
334.22275	53424.8
335.2016	3005.6
335.22534	7462.7
337.19684	2921.2
337.21634	5784.5
338.24826	2352.4
339.21198	3842.0
341.1922	2809.5
341.21042	3778.3
341.22781	5564.9
343.20706	8195.9
343.24371	4614.6
344.73172	3347.6
345.18555	3635.0
345.22159	4623.4
348.2536	36633.0
349.21674	4445.1
349.25662	4561.8
350.2334	5827.3
351.23276	2857.5
353.22882	7054.1
353.73715	3179.9
354.23962	4227.8
355.20462	4062.2
355.24246	3080.3
357.22189	5781.5
361.21597	4458.6
361.25409	3389.6
362.74295	7499.0
364.26593	4176.4
364.43558	3078.7
365.22852	3156.0
366.22943	2597.4
366.26447	47630.9
367.24716	3434.9
367.26715	11648.3
368.24332	15198.1
369.22202	2739.3
371.23727	6195.6
371.74817	10214.4
372.25174	3579.5
373.21548	3100.8
380.7529	12181.4
381.22058	2766.3
381.25522	5074.3
382.25629	3960.0
382.27783	3925.1
383.23795	4396.6
384.27481	155651.9
385.25366	4042.2
385.27759	31967.5
386.25409	26468.0
387.25482	5662.0
388.26312	2845.1
392.28052	3164.8
393.25891	6926.7
394.26089	5517.5
395.23648	3552.0
396.27524	2637.9
396.76495	2571.2
397.21698	3248.5
397.25317	7682.9
399.23367	5317.1
400.2876	3675.7
401.24896	4054.9
402.2608	4208.5
402.28519	43773.3
403.28915	7839.4
404.26538	14726.0
404.28964	3108.6
405.26706	4045.8
406.27142	4706.2
406.77481	3057.8
408.23868	2876.3
408.27478	3221.0
410.25464	2217.5
410.29028	10986.1
411.26865	13258.4
411.29416	3978.1
412.26978	8513.4
413.27451	2399.3
415.28003	12099.0
415.77963	6902.2
418.29565	13134.4
419.30011	2997.9
420.27533	9258.6
421.2525	7474.9
422.25595	2914.8
424.28394	16444.0
424.78461	6286.4
426.24939	2405.5
426.28659	10180.6
427.26389	4478.9
428.29517	4499.3
430.27896	5203.1
433.28931	13501.5
433.78891	2677.4
434.29269	3624.8
436.30576	30488.4
437.31	5040.7
438.2836	16938.0
438.78421	2549.9
439.26199	20020.1
439.28659	4662.5
440.26761	8317.3
442.79752	2423.1
447.34637	4340.0
447.78726	3217.3
448.28873	4398.6
449.28549	2733.9
451.29993	5168.0
452.30127	5858.1
453.7973	2377.6
454.31607	30421.5
455.32065	5118.6
456.29254	31228.2
456.31412	11695.7
456.79721	5679.1
457.27203	7182.2
457.29807	10641.3
457.79468	2639.2
458.27798	3201.4
461.31055	2688.2
462.28433	5922.9
464.29825	3192.0
465.30637	7927.3
465.80386	14022.8
466.30231	6597.1
467.29449	2745.7
468.32919	4415.7
469.30923	2835.1
470.31158	4793.2
472.32733	5884.2
474.31955	31760.7
474.80957	10212.9
475.29999	4958.4
475.32849	5260.1
477.27911	3892.9
479.80344	2867.7
480.2973	12678.5
483.31723	16560.1
483.81509	17142.9
484.31088	11443.6
492.33182	96325.8
492.82199	17953.9
493.33664	28927.5
497.31229	12571.2
497.81409	3833.4
498.30649	25990.2
499.30911	7764.4
501.32462	5184.3
502.31784	6156.5
504.33084	4344.9
506.2121	2793.1
506.31845	16365.3
506.81931	9646.6
510.34274	105104.5
511.31396	3427.4
511.34656	27310.0
512.34882	3154.0
515.3219	4290.6
516.31696	43845.9
517.31982	8054.7
518.34924	4861.8
519.32574	2775.9
520.32654	8396.7
521.33148	3953.2
528.35358	123259.1
529.31787	4327.1
529.35645	36115.8
530.3609	4061.5
531.35889	2645.1
534.32867	17201.5
535.33258	6974.1
536.35834	4261.7
538.3382	16800.1
539.34113	5843.9
546.36914	11943.9
547.32141	6586.0
547.36694	4471.7
554.36847	11550.1
555.37476	4220.5
556.3479	29648.8
557.35364	11233.8
560.35968	3614.2
564.34235	13086.1
565.34155	3834.6
565.84064	2416.7
566.33374	3761.2
574.35699	26338.7
575.3645	6043.9
582.35834	4009.0
590.38995	4344.6
592.36975	24658.2
593.37439	6005.8
620.37946	2451.7
632.41138	5922.6
634.41248	2544.9
638.39441	2878.0
652.43738	3344.5
656.39752	4417.9
666.43671	4985.4
670.44336	4356.6
671.4458	3744.1
674.41101	5331.0
675.41882	3591.7
676.44275	3287.0
684.44928	5971.0
688.45618	7597.5
689.45758	3796.4
702.45923	3404.2
706.46863	14144.2
707.4726	6811.2
720.47021	2782.4
721.46759	2862.8
724.4787	23797.3
725.48145	13202.5
726.49023	2990.4
737.48749	3152.9
742.48871	38633.3
743.49127	12926.5
744.4967	3338.6
749.4519	2656.8
760.50134	24763.2
761.50403	7634.9
762.51135	2965.0
778.51251	7268.3
779.50977	3669.6
816.52374	3478.4
834.52441	2953.8
835.52551	3262.9
848.57367	4914.4
849.58081	3233.4
852.52618	6130.9
858.56781	3829.0
866.57965	7409.8
867.58252	4791.4
870.53308	5528.3
871.53741	7724.2
888.54602	19587.4
889.55042	11008.0
906.55835	22942.5
907.56232	12611.2
924.56854	42003.4
925.57184	18892.9
926.56842	3236.6
947.60144	3268.3
948.61279	3498.2
965.62439	10270.4
966.625	5771.2
983.63715	11892.8
984.63721	11482.8
994.62225	3313.2
1001.64966	18848.6
1002.64758	15346.0
1003.64819	3532.6
1019.65479	9766.4
1020.65576	7329.3
1031.66211	3001.6
1037.65967	4363.9
1038.67017	3163.3
1048.65833	4187.5
1210.51514	2769.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QX
PEPMASS=595.396335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 168.1273) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QX
SCANS=4070
ADDUCT=[M+H]+
EXACTMASS=594.3890354376911
FORMULA=N/A
SPLASH=splash10-0571-2943130000-cb656f0f787142401ad1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.00251	1348.2
55.05445	11125.6
55.05646	763.0
57.07011	16093.6
59.04942	2211.4
67.05422	10059.3
69.03365	2054.4
69.06989	21472.7
70.81966	1317.0
71.04911	37137.8
71.08549	16216.3
73.02824	8198.5
73.06474	6056.6
79.05418	6020.7
80.05444	9869.0
81.06977	26680.3
83.04923	6213.2
83.05356	893.1
83.08538	13016.6
85.06462	4413.9
85.10104	10679.3
87.04396	11478.0
88.52095	857.7
89.05958	50520.5
89.51039	884.7
90.06281	973.9
91.05406	8928.6
93.06979	27307.9
95.04907	1996.1
95.08542	29093.6
97.06474	4171.2
97.10113	15584.6
99.04413	3285.2
99.08014	2102.3
102.06763	4647.1
105.06979	36582.4
105.07644	1705.7
106.07304	1440.9
107.04902	1862.0
107.07006	1063.8
107.0854	42804.9
108.0889	1882.4
109.02823	869.2
109.0647	6754.8
109.10106	72909.5
110.10455	3299.5
111.08038	5232.3
111.11671	4022.9
113.05994	1404.1
113.09596	1446.9
117.06998	1858.5
117.09068	3378.9
119.049	3920.8
119.08539	35413.5
121.06462	30512.7
121.10108	19769.1
122.06776	1488.4
122.40269	796.1
123.04234	1836.4
123.07996	9220.9
123.11678	11682.8
124.08086	1559.9
125.09591	31020.2
127.11155	124553.6
128.11497	4322.3
129.06967	3512.8
130.08621	3781.3
131.07022	1532.7
131.0853	13539.8
133.06477	6174.6
133.08586	32314.7
133.10106	21826.3
134.08887	2019.9
135.08017	16109.5
135.11658	10967.0
137.09587	4715.9
137.13228	4310.4
137.98213	840.3
139.07483	1767.9
139.11139	5084.0
143.07278	989.9
143.08507	7456.1
143.10652	4092.3
145.06464	6242.1
145.10089	14579.8
147.08063	13991.0
147.11659	30088.8
148.12044	1402.5
149.06032	1272.7
149.09601	10645.9
149.13242	8749.2
151.11147	5652.0
153.0907	4144.5
153.12708	3160.9
155.08522	4996.2
155.14285	1916.3
157.06525	1804.4
157.10078	11113.3
159.08028	15086.5
159.11653	12146.5
161.09599	11445.4
161.13217	99346.5
162.13562	5852.3
163.07545	1218.0
163.11143	4642.9
163.14865	1536.1
165.09068	5402.1
165.12726	4323.5
167.08415	1073.3
167.10635	1262.8
168.10759	1174.1
169.08846	960.0
169.10118	8333.4
171.06708	1316.2
171.08015	6845.4
171.10207	2399.4
171.11592	12576.6
173.09589	22925.5
173.13205	15170.1
175.09659	2625.2
175.11145	25358.3
175.14772	17615.7
176.11612	912.6
176.15068	958.0
177.11195	11095.5
177.12729	5316.5
179.14291	11353.3
181.08665	1035.7
181.10095	7478.4
183.08015	7447.0
183.11658	8480.3
184.07263	1234.8
185.09587	6387.8
185.13199	15508.4
187.11168	9653.6
187.14784	8528.6
188.10254	1083.6
189.11174	14911.5
189.12772	11678.8
189.16397	2005.1
191.10614	1243.4
191.1424	6148.8
193.1207	1292.9
193.15852	1869.3
195.07991	2068.5
195.10095	1232.2
195.11665	8534.6
196.12135	962.2
197.0955	15700.0
197.13232	13731.0
198.10075	893.3
198.13594	957.6
199.11105	13895.8
199.1284	1018.7
199.14833	9165.9
201.12723	26860.2
201.16364	5799.8
202.13118	1183.9
203.14317	1782.8
205.1008	1151.2
205.1219	1695.8
207.11659	5935.3
209.09801	6582.9
209.1161	2613.6
209.13277	8780.2
211.09393	1394.3
211.11153	10552.7
211.14745	13287.0
212.11699	1305.2
213.12714	39248.0
213.1629	4557.9
214.13126	2060.1
215.1102	1151.9
215.14296	41262.4
215.17844	1712.5
216.14655	1964.6
217.15932	1963.4
221.13327	11412.0
223.11142	10884.1
223.14709	8635.9
224.15352	1077.7
225.10866	3081.2
225.12729	16787.4
225.16277	6540.6
227.12386	1638.2
227.14458	15402.1
227.17847	1528.9
229.15831	39297.6
230.16121	2000.5
233.13144	3930.9
235.14819	12690.2
236.15279	1060.8
237.12776	7016.2
237.16353	11110.2
239.11995	1657.6
239.14281	32600.8
239.17993	3478.9
240.14697	1561.0
241.15846	17062.0
241.19574	1668.1
243.17416	7596.7
247.14679	6772.2
247.20525	1480.9
248.15483	1095.3
249.16362	8804.0
251.14284	10681.7
251.17958	4285.5
253.15862	7621.0
253.19499	6051.8
255.13727	1214.4
255.17468	7251.7
255.21002	1520.0
257.18906	1759.4
261.16379	4827.3
263.14163	1694.6
263.17923	10369.7
265.15894	14631.2
265.19455	4512.2
266.16422	1090.4
267.17383	13677.4
267.2103	1585.6
269.19	3458.8
274.17099	1510.9
275.17944	2015.6
277.1575	1561.3
277.19531	4163.5
279.17368	12369.6
279.20889	4847.2
280.18079	2099.2
281.18954	43993.8
282.19254	4767.0
283.1727	1344.7
283.2049	18146.4
284.20572	1404.0
285.1843	10964.4
287.17734	1048.3
288.18698	2073.9
289.19479	6202.6
291.17334	4271.4
291.20987	4502.9
293.18967	6853.6
293.22546	3795.5
295.20563	1981.4
295.24023	1145.8
297.22113	1179.4
299.2002	15010.3
301.19321	3612.6
303.21149	32446.1
304.21399	4287.7
305.18973	9512.1
305.22531	4293.6
307.20511	20367.9
308.20966	1248.1
309.22028	19627.1
310.22397	1186.3
311.20166	1904.4
315.20923	7439.5
317.2244	1819.0
319.20514	7432.3
319.24176	11806.6
321.22101	32273.7
322.22342	4722.0
323.14392	1039.0
325.21536	25500.5
326.22046	3590.8
329.22559	6108.5
333.22076	15560.2
337.21429	5346.0
337.25284	11495.1
338.25494	1057.7
347.23672	21464.6
347.27466	2143.2
348.24057	3268.4
351.23026	1216.0
356.25012	1230.5
361.28711	3762.7
365.28439	4864.1
371.27225	19033.2
372.27386	1284.2
374.26221	1149.5
379.30252	1113.9
380.30685	1083.2
389.28314	92387.0
390.28665	16172.9
393.22256	1559.9
407.23999	4504.6
407.2933	70605.0
408.24695	1339.1
408.29584	9837.1
417.31732	3458.5
429.26154	2010.1
435.32544	2153.7
449.24002	1140.0
451.2287	1783.3
468.28476	1020.0
469.29349	6980.6
471.31143	10174.0
479.27182	1084.0
491.31033	1485.3
493.293	7783.6
497.3266	12599.4
506.34052	1492.7
507.32751	1405.7
509.32574	24227.7
510.32993	5602.1
521.32794	5608.6
522.33301	1185.9
525.35748	9677.6
535.33893	7881.1
536.34808	1170.7
559.37573	4538.6
577.38818	138607.3
578.39148	28530.1
594.39648	5702.1
595.39551	144540.2
595.85559	25318.0
596.41315	28877.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QY
PEPMASS=595.402161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 168.1332; sirius atomic difference: 14C, 16H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QY
SCANS=4071
ADDUCT=[M+H]+
EXACTMASS=594.394860644531
FORMULA=N/A
SPLASH=splash10-0a6r-1942010000-6bbf815911d8279e7906
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.0492	34819.7
71.08558	3064.7
73.0284	2351.2
77.03881	1966.0
79.05425	33341.9
81.07011	74597.7
81.07499	2403.6
81.75156	1757.2
83.04916	7231.0
83.08568	19802.6
85.06506	3730.8
85.10153	2316.3
87.04423	7116.2
89.05971	31306.7
91.05449	42854.7
91.05957	2298.9
93.06956	65484.6
95.04912	15330.1
95.08524	73955.9
97.06458	6158.4
97.10081	30498.1
99.04458	3214.2
99.08012	5427.0
102.1155	1591.7
103.05471	1425.3
105.03391	12645.2
105.04496	2143.5
105.06943	148926.1
105.07765	2013.1
107.04923	6171.7
107.08595	133841.7
107.09337	2271.8
107.90424	1494.7
108.38319	1528.7
109.06512	20016.5
109.10167	155393.1
109.10931	2261.6
111.08043	6304.0
113.09517	2511.2
115.054	2948.7
117.06983	16396.3
119.04973	13794.5
119.08543	144072.8
121.06477	60871.8
121.10143	43571.8
123.08083	11786.4
123.11716	20865.1
125.09613	56392.8
127.11211	196751.5
128.06227	6473.4
129.06967	13971.9
130.07765	2545.5
131.08527	58306.6
133.06502	15510.8
133.08571	12284.5
133.10129	72126.0
135.08064	45739.6
135.11636	14507.4
137.0956	9799.3
137.13214	2851.3
138.77817	1289.2
139.11218	7066.1
141.07022	9532.9
142.07854	7497.1
143.04729	1731.5
143.08614	43192.1
143.10735	2629.2
144.0932	2149.5
145.06451	18558.6
145.10075	61891.0
147.08044	39501.2
147.11755	78729.6
149.05952	26599.4
149.09535	15195.8
149.13235	11511.8
151.11237	7936.8
151.1476	2373.5
153.06934	2860.6
153.0909	1921.4
153.12685	5832.4
155.08641	35733.4
156.09361	10115.4
157.06558	9360.9
157.10092	51957.4
158.10887	1997.3
159.08054	64117.6
159.11656	41881.5
161.09602	32571.1
161.1116	2004.4
161.13277	218193.0
163.07465	18404.3
163.11246	7714.5
163.14803	1809.1
165.07037	2659.8
165.12671	2380.9
167.08528	11201.8
168.09459	2659.7
169.06622	3407.1
169.10136	52971.2
170.10942	9375.0
171.08133	27290.5
171.10286	2582.7
171.11722	38701.3
171.13046	2122.1
172.08789	3075.5
173.09648	67962.2
173.13312	48596.1
175.11197	60080.7
175.14676	34206.1
177.11397	1722.9
177.12738	5570.0
179.08661	7025.7
179.14369	24430.5
180.09332	5880.8
181.10124	31581.9
182.10916	7846.3
183.08035	28918.7
183.11763	35236.1
184.09023	2140.5
184.1234	1873.0
185.09644	30100.2
185.13228	59883.7
187.11212	24967.9
187.14796	21173.5
189.11143	15576.5
189.12871	24398.2
189.16325	1642.8
191.14354	13004.8
193.08533	3330.4
193.1006	11357.9
193.15915	6365.3
194.10991	3140.7
195.08061	10206.5
195.11629	38028.3
196.12373	7732.0
197.09625	53127.4
197.13286	57108.8
198.10292	3242.2
198.13995	2983.4
199.11159	43346.6
199.14877	28380.6
200.12029	2344.5
201.12793	61116.6
201.16318	11999.6
203.14294	6581.3
205.10138	2283.7
206.10809	5804.3
207.11671	21940.2
208.12392	2426.1
209.09586	24154.4
209.13257	30403.4
210.10301	2305.4
210.14056	3348.9
211.11206	31055.6
211.1492	46844.5
212.11926	1676.7
213.12762	97012.9
213.1608	12206.7
215.1429	93481.4
215.17618	1770.8
217.15979	2850.3
219.11865	9221.9
220.12506	3494.3
221.13199	37421.8
222.13998	1950.0
223.11363	31316.0
223.14758	30988.3
224.12219	3138.6
225.12808	35974.1
225.16333	9951.1
227.14378	29992.1
227.17975	5478.1
229.15715	67823.0
231.11792	2903.2
231.13791	2002.2
232.12434	2938.3
233.13376	17031.0
234.14003	3143.9
235.11156	3328.8
235.14864	39972.0
235.16969	2614.6
236.15799	2127.4
237.12808	16769.7
237.16222	29859.0
239.14287	80715.7
239.18155	8741.7
241.15817	42881.9
241.19409	2144.7
243.17317	10766.4
245.13219	2859.5
246.14003	2285.4
247.14616	25641.5
247.16885	2369.8
248.15593	3646.0
249.12656	5814.8
249.16295	20694.4
251.14166	23554.1
251.17918	11694.4
252.14877	2293.4
252.70036	1758.2
253.15881	16389.9
253.19597	23177.5
255.17578	15524.8
255.21085	2613.8
257.1907	2091.6
258.14398	1862.7
259.15009	7884.6
260.15811	2194.1
261.16302	14447.0
262.17178	2663.3
263.14084	2604.0
263.1813	24244.5
264.18854	1696.7
265.16061	44637.9
265.19339	8557.4
266.16687	1722.7
267.17447	33636.6
267.20374	2745.3
269.18677	2254.5
273.1633	14814.7
274.17313	7948.6
275.17865	10926.7
277.15985	9226.8
277.19485	7889.1
279.17529	26070.3
279.21069	11119.7
280.18237	5993.3
281.19019	69144.5
283.20401	35861.3
285.18658	24705.7
287.1792	6102.8
288.18771	19177.1
289.19714	16165.6
290.20337	1656.6
291.17178	11551.1
291.20947	9766.0
293.18985	16888.0
293.22794	8895.7
295.2048	3671.5
299.2001	26215.2
301.19269	5441.1
303.21213	78162.6
304.21994	2619.2
305.1886	16660.5
305.224	6061.5
307.20575	41561.4
309.22293	32870.5
315.21005	13455.7
317.22586	8995.3
319.20728	18216.4
319.24515	25560.1
321.22269	47922.2
325.21335	36289.2
329.22849	8905.1
331.20349	2185.1
333.21902	33659.0
337.21881	3706.7
337.25299	26731.8
341.22531	2076.4
347.2345	39216.5
347.27744	7007.2
351.23346	3271.1
356.25034	2099.8
359.23471	1823.9
361.29077	3449.9
365.24423	1951.0
365.28397	9221.1
371.27652	37858.3
374.26007	3060.5
389.28381	190932.6
396.39658	1621.6
407.29779	104578.5
407.35339	1968.8
429.26291	2324.0
447.34357	36049.6
448.35162	9915.5
469.29916	11861.2
471.31268	22784.9
479.28436	3510.7
491.32022	3080.0
493.30151	13048.7
497.32251	22925.3
509.32959	43252.6
521.32458	10526.7
523.34015	2740.6
525.35529	19653.2
535.34235	14141.4
553.38507	6056.5
559.38544	10019.4
577.38855	271834.3
595.39575	238002.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004QZ
PEPMASS=597.304854
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 170.0359; sirius atomic difference: 11C, 6H, 2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004QZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004QZ
SCANS=4072
ADDUCT=[M+H]+
EXACTMASS=596.297554140213
FORMULA=N/A
SPLASH=splash10-06di-0951000000-5ac101533eac9f21308f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05425	4552.4
105.03327	2945.1
105.0664	2836.2
105.06992	54912.7
105.09235	1703.8
106.0733	2697.3
107.04916	25952.7
107.08554	30339.7
109.06482	42690.1
109.09763	3131.9
109.10121	48297.9
110.42667	1826.6
111.04403	6815.8
111.08051	9718.6
113.02334	12267.7
113.0597	18485.7
115.03891	3814.8
115.05416	9182.1
116.06183	2552.1
117.06566	3420.1
117.06986	63589.4
118.07336	5022.0
119.0491	5629.9
119.08558	35190.3
120.08914	2813.8
121.02814	3550.6
121.0649	16652.1
121.10119	30048.2
122.10447	2242.2
123.04403	137303.2
123.0804	3803.1
123.11691	18096.0
124.04753	2861.3
125.02337	4261.2
125.05977	5559.1
127.03894	8063.4
128.06212	8754.0
128.37422	1664.0
129.06982	61182.6
130.07318	2481.6
130.07785	2149.6
131.04912	17223.2
131.08549	49127.9
132.08878	2637.7
133.06474	25153.5
133.10117	25533.1
134.06795	2515.2
135.04407	14837.1
135.08034	6859.6
135.11661	17912.5
137.05971	18445.3
137.09605	2281.4
138.42159	1841.9
139.03897	10136.0
139.07539	8417.0
139.16527	1996.0
141.05458	88225.8
141.06992	25037.3
142.05801	3290.0
142.07793	3945.2
143.08554	46864.4
144.09355	2115.5
145.06479	18113.6
145.10112	30275.1
146.08138	4766.9
146.10423	2779.9
147.04396	27368.7
147.08049	14559.7
147.11682	27114.8
148.04756	2447.3
149.05981	23241.8
149.09633	3836.8
149.13243	15725.1
151.03894	36242.3
151.07539	7409.1
153.05457	8458.3
153.06992	11049.4
153.09087	2151.8
155.07036	14699.8
155.08551	59779.1
156.0887	4118.3
156.09445	2203.3
156.1015	3235.8
157.06477	13162.3
157.10126	48758.5
158.10448	4564.3
159.04404	5933.5
159.06516	10470.7
159.08051	14359.5
159.11671	27705.2
161.05974	19348.2
161.09601	7285.9
161.13252	27413.6
163.03899	15108.6
163.07539	21584.5
163.11145	3786.4
163.14806	6743.1
165.05469	67133.0
165.0697	5716.6
165.09084	4299.2
166.05833	2125.1
166.07806	4591.8
167.07033	7782.1
167.08559	29910.3
169.04964	25128.9
169.06473	6620.1
169.10121	47390.2
171.08032	14683.0
171.11008	3576.6
171.11682	41766.8
172.12041	2860.4
173.05984	9724.7
173.09631	9532.8
173.13245	16194.3
174.11229	17325.1
175.03891	10606.9
175.07526	15725.1
175.11163	2536.3
175.14827	14481.5
176.15179	2427.4
177.0547	9905.8
177.09105	5124.4
177.12753	2210.5
179.07047	13486.0
179.07852	2593.4
179.08551	20776.5
181.04959	7078.5
181.06454	6759.9
181.08614	22494.3
181.0938	4250.1
181.10114	46572.5
182.48842	1862.4
183.06522	42652.4
183.08006	13617.6
183.11687	23458.9
184.06853	2061.0
184.1203	2892.9
185.05922	5127.1
185.09612	15055.2
185.13254	18597.4
187.07524	12104.2
187.11176	6722.8
187.14809	17230.4
189.05412	4109.5
189.09137	9269.1
189.12741	2820.0
189.16309	3030.7
191.07037	21263.1
191.08539	3720.9
191.14259	2174.4
193.04985	4647.6
193.08594	3997.4
193.10126	14257.5
193.83846	1887.6
194.03941	1979.3
195.06508	3981.4
195.08028	10450.4
195.11682	33592.9
197.05942	6737.7
197.08087	4726.9
197.09608	8775.6
197.1326	23052.6
199.07523	11355.2
199.09654	2530.9
199.11169	23264.7
199.14815	23724.6
200.11513	1922.2
201.05461	4114.5
201.09084	12436.3
201.1273	4962.2
201.1638	8866.1
203.07014	10488.7
203.08495	3572.1
203.10655	3097.9
205.08632	14058.9
205.10129	18706.4
206.08911	2267.0
206.105	2365.2
207.06529	15554.3
207.08028	2947.5
207.10155	3102.5
207.11694	14015.5
208.06812	2074.5
208.12018	2392.1
209.06018	2459.3
209.08089	4660.0
209.09612	13102.3
209.13243	12486.3
210.13614	2812.1
211.07515	8526.9
211.11147	6872.6
211.14815	10383.8
213.09094	10632.5
213.12735	6126.4
213.16379	14088.8
214.16676	2237.1
214.48244	1822.2
215.07001	7744.1
215.10672	8290.3
215.14343	3878.0
215.17957	4344.2
215.19156	2195.8
216.07379	2373.0
217.08588	8288.1
217.10162	8365.0
218.00623	1908.9
218.08904	1958.9
219.08089	4354.6
219.11678	12624.3
221.0806	11061.0
221.09613	6373.5
221.13289	11354.5
223.07541	7782.3
223.09634	9127.8
223.11159	16635.9
223.14835	10205.0
224.0999	2098.3
224.11443	1997.5
225.07622	9759.1
225.09087	13642.4
225.12733	6523.4
225.16382	40984.3
226.17093	4452.8
227.07074	3963.0
227.10664	7316.3
227.14337	6419.6
227.17946	38542.9
228.18298	4529.1
229.08566	3692.9
229.10081	3069.9
229.12219	3331.0
229.1584	2257.8
231.1019	4536.1
231.11696	9349.7
233.08096	59701.4
233.09554	8462.5
233.13278	6036.9
234.08377	3948.5
235.05983	2342.6
235.07431	2887.8
235.09631	8269.8
235.11205	8570.3
235.14832	4770.0
237.09126	9907.7
237.12723	8171.1
237.16339	7280.9
239.07066	2638.9
239.09097	2953.7
239.10686	5715.8
239.14313	2742.6
239.17917	13412.4
241.0865	8881.9
241.10191	2328.4
241.1223	34441.3
241.159	5283.3
241.19518	15646.8
242.12625	3477.0
242.19859	2454.6
243.06502	2076.4
243.10146	7627.9
243.11674	5120.4
243.13762	2779.4
245.08034	2306.0
245.09581	5335.4
245.1322	7222.2
247.09718	2857.6
247.11166	8889.6
247.14812	7105.6
249.07607	2980.6
249.09073	5063.1
249.12746	5382.0
249.16393	8461.5
251.09137	19704.4
251.1066	21287.9
251.17953	26964.7
252.10997	2715.8
252.18385	3133.1
253.08606	5694.2
253.10686	3103.4
253.12178	3585.7
253.19514	7313.5
255.10165	6196.7
255.11649	3381.7
255.13799	5880.5
255.17471	2296.8
257.08063	23969.1
257.1178	3863.2
257.13226	7896.1
259.09766	3707.0
259.11221	5484.4
259.1329	2779.2
259.14798	2819.3
261.09076	6039.7
261.11212	4853.0
261.12741	5655.0
263.10626	8813.4
263.14325	3637.1
263.17938	3531.2
265.12238	7542.5
265.15826	2875.4
265.19522	8170.5
267.06485	2432.9
267.1019	5619.2
267.13873	4630.4
267.17407	7058.6
267.21085	2488.2
269.08136	4545.3
269.10184	5757.5
269.1171	7292.8
269.13077	2912.0
269.19012	68355.1
270.19302	10708.7
271.11182	4825.8
271.147	3033.3
271.20587	6356.7
273.0755	7805.6
273.11282	3585.6
273.1275	4939.5
273.16373	3761.0
275.09128	18167.5
275.10678	4578.1
275.14279	3721.7
275.17932	8419.3
276.11334	2171.3
277.10779	3858.6
277.12244	7070.3
277.15872	3547.2
277.19504	8627.6
278.20035	2160.8
279.10214	2805.1
279.13867	2842.3
281.1178	4281.9
281.13281	4357.5
281.15274	2179.0
283.09695	2795.0
283.13345	3589.2
283.14822	2230.5
284.453	2187.2
285.07608	8728.1
285.11188	4969.9
285.12677	2766.7
287.09103	7255.1
287.10556	4064.7
287.1279	2257.1
287.14343	6429.5
287.17929	5267.9
289.10754	2539.9
289.12234	7888.7
289.15945	3412.1
289.19519	5240.5
291.08566	3317.1
291.1012	2654.9
291.13837	6836.1
291.17438	5098.6
291.21045	2863.5
293.10205	3233.9
293.11694	6657.3
293.15433	2835.7
293.1897	21398.8
294.19403	6429.4
295.13287	3951.4
295.14767	2723.5
295.20566	9745.6
297.11209	3791.3
297.12781	2777.6
297.16339	3083.3
299.14301	2841.4
299.17871	2493.1
301.12256	3101.4
301.15765	3492.7
301.1955	3659.5
303.08655	9466.4
303.138	4550.0
303.1749	9018.8
304.08884	2539.9
305.10175	5661.4
305.11798	3472.8
305.15363	3285.2
305.19025	5389.4
307.13266	4355.3
307.20514	2650.3
309.14835	3235.5
309.18512	8201.6
311.12692	2586.3
311.18182	3835.7
311.20041	51825.4
312.20367	6678.2
313.14124	2532.6
313.15875	2600.5
313.19565	4689.5
314.20093	2081.8
315.13788	3511.1
315.21088	3161.0
317.1543	4346.9
317.1907	4018.9
319.09616	2073.3
319.13318	3119.4
319.16928	4701.3
319.20578	7498.9
321.09677	8531.7
321.14722	3224.8
321.18503	32761.2
322.18845	4350.5
323.11145	2490.1
323.19882	2374.8
325.14227	2953.9
325.16028	2352.2
327.12036	3296.4
327.13794	5184.0
329.15396	2529.9
329.19009	4295.8
329.20905	2954.4
331.13309	3630.1
333.14868	5741.6
333.22134	3110.9
335.20068	7295.7
337.21637	6107.1
339.10635	2561.5
339.15936	3339.0
339.19489	12045.4
340.1987	3658.8
341.15424	4578.2
341.19061	2885.7
342.15735	2504.7
343.18875	2878.9
343.20685	3080.9
345.14871	6073.3
345.18463	6234.9
345.22137	2727.9
346.15387	2258.0
347.20004	2515.0
351.15945	5593.3
351.21054	4490.5
353.20966	3284.1
359.12778	2252.5
359.16565	3356.9
359.20096	3757.5
359.2366	2760.9
361.12643	3127.0
361.21616	5942.6
363.12265	2968.5
363.15952	4508.1
363.19638	5070.9
369.22171	6046.7
371.2005	2474.4
371.23697	4649.3
373.21634	4508.7
374.22031	3219.9
379.20587	3594.6
385.21616	4472.6
387.16104	2257.5
387.23166	4860.2
391.22501	3539.6
397.21606	13736.0
403.22641	5558.1
409.23834	6794.2
415.22729	13374.9
421.23676	5498.2
433.23767	13500.7
437.17441	3112.1
439.24731	7003.6
451.24918	3465.9
455.25662	2914.9
473.19543	3821.1
473.26907	7041.0
479.25931	5358.3
481.27374	4679.6
491.2066	5579.9
491.27942	5915.1
497.26782	5858.9
499.28519	9882.8
501.26303	3593.2
507.25189	8358.4
508.25662	3946.6
509.21759	5181.9
509.29086	2799.8
516.28137	2693.7
517.2937	9068.4
518.29675	2507.6
525.26282	17803.5
526.26599	3536.6
535.30432	7728.0
543.27393	25953.9
544.27783	6575.1
561.28418	30444.4
562.28772	7953.7
571.46942	2419.5
579.29462	31637.8
580.29755	8705.8
597.30536	26655.7
598.31	7849.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004R0
PEPMASS=597.429874
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 170.1609; buddy atomic difference: 18C, 18H, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004R0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004R0
SCANS=4073
ADDUCT=[M+H]+
EXACTMASS=596.4225739
FORMULA=N/A
SPLASH=splash10-07ii-0792110000-279ffc86fd14b358ae9a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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80.04259	108.0
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113.3316	148.0
119.0747	660.0
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123.1087	240.0
128.05902	224.0
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133.05611	108.0
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143.07632	172.0
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153.06033	104.0
154.06793	288.0
157.09344	516.0
159.25832	120.0
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162.993	160.0
167.53687	176.0
169.09726	300.0
171.10596	272.0
172.11189	164.0
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174.02629	124.0
175.06636	196.0
175.1032	152.0
181.09351	268.0
181.11081	208.0
183.05168	168.0
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187.10568	260.0
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198.12961	184.0
198.85501	120.0
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210.52914	92.0
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214.10649	168.0
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235.13824	120.0
236.14221	152.0
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237.16364	240.0
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240.9071	240.0
246.14355	124.0
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255.13789	92.0
255.16647	244.0
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266.19485	224.0
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286.17123	148.0
287.13382	208.0
287.17761	464.0
289.15771	216.0
291.09528	212.0
291.14276	284.0
291.20383	132.0
295.10092	156.0
295.13165	104.0
295.20135	176.0
298.04163	236.0
298.16519	204.0
299.17307	232.0
301.18661	180.0
303.21249	272.0
305.02475	136.0
319.20868	176.0
326.8688	184.0
327.20673	128.0
329.20187	112.0
337.19925	200.0
340.21017	252.0
347.22348	112.0
351.22437	184.0
353.76227	96.0
357.22171	96.0
358.22931	176.0
358.74872	172.0
365.10208	116.0
365.24265	188.0
369.05542	164.0
384.23953	112.0
384.28629	252.0
385.28455	156.0
386.72568	160.0
390.10669	180.0
422.16534	224.0
423.24023	160.0
430.32416	160.0
443.28201	96.0
451.24438	132.0
457.29456	220.0
461.22229	196.0
480.14111	156.0
497.24356	124.0
498.2858	160.0
503.36615	152.0
531.3515	100.0
537.14465	116.0
538.32538	112.0
538.69904	124.0
563.4248	216.0
565.38879	244.0
581.39697	140.0
595.25885	112.0
595.33893	212.0
596.37488	260.0
596.56421	132.0
598.45923	128.0
601.41467	200.0
607.62671	184.0
618.54852	160.0
634.74054	96.0
1871.3645	356.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004R1
PEPMASS=598.437904
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 171.1689; sirius atomic difference: 5C, 17H, 9N, -2O; buddy atomic difference: 16C, 17H, 3N, -5O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004R1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004R1
SCANS=4074
ADDUCT=[M+H]+
EXACTMASS=597.430604226102
FORMULA=N/A
SPLASH=splash10-0a4i-0930000000-e902047497b3df4ac5a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.07004	79520.1
83.0493	13266.7
83.08562	18899.4
85.06501	23632.2
91.05416	47769.9
91.8642	6330.9
91.86891	4964.9
93.06989	121114.0
95.04916	13100.3
95.08548	107969.5
97.06487	11463.7
97.10097	8712.0
99.08057	6285.3
105.06989	140613.9
105.07507	3145.7
106.07796	9246.0
107.04929	5020.7
107.08549	151325.3
107.09283	3596.2
108.0934	11415.8
109.06464	14458.4
109.10117	105866.1
110.07233	6421.0
111.08035	23148.2
115.05405	5476.4
115.50919	3658.1
117.06972	37823.7
118.07775	4939.2
119.04898	6029.8
119.07676	9588.5
119.08549	281229.7
120.09358	28859.4
121.06551	9317.3
121.10105	140387.1
123.08022	31362.2
123.11644	30668.3
124.08797	4784.8
125.0961	26075.7
128.06224	7074.9
129.06993	22711.7
130.07771	5005.1
131.0854	115773.0
132.09311	18155.5
133.06523	7169.2
133.09082	6764.9
133.10109	198727.4
134.10893	8895.8
135.08035	32220.4
135.11673	69074.9
136.08841	6375.2
137.09581	51082.4
137.13229	7144.1
138.10477	4834.1
139.11188	13915.2
141.06935	7963.4
142.07726	22737.2
143.08553	101330.4
144.09277	23693.3
145.06572	6560.9
145.10115	212880.3
146.10873	15035.4
147.08031	18171.3
147.11674	123192.9
148.12262	5179.9
149.0961	46250.6
149.13251	25832.1
150.10382	5332.3
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154.07744	4720.6
155.08537	29006.5
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157.06656	4219.5
157.10117	180297.3
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159.08041	12604.3
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175.1116	36589.7
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177.94687	4026.5
179.08553	17858.3
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185.09627	9204.4
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187.11171	25071.3
187.14804	82708.4
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212.11946	6942.8
212.15581	11138.9
213.12831	19502.5
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215.14326	31559.6
216.14922	7707.8
217.15866	42599.5
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229.15855	23823.3
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297.22162	14555.8
298.2291	6362.7
300.20963	9182.0
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303.21008	9877.5
305.189	6332.1
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307.20599	10480.6
309.22089	9412.2
311.23761	7054.0
312.24435	4489.7
313.21796	5609.7
315.20895	7040.0
317.22586	7228.6
319.20599	7235.2
321.22192	11451.1
323.23422	6488.2
327.20795	7555.5
329.22723	6587.2
331.24182	7597.0
335.23758	7770.0
345.21902	5717.1
347.23669	7408.2
349.25299	8528.9
361.25391	7286.9
368.27087	5213.2
375.26624	5287.0
392.27426	4386.1
403.3045	5468.2
415.29922	6165.0
441.31735	8949.8
447.3443	12774.4
459.32333	5251.4
474.34863	7283.1
491.35468	9119.2
506.37546	216771.9
566.41681	6510.9
598.43872	87861.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004R2
PEPMASS=599.320577
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.0516; sirius atomic difference: 11C, 8H, 2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004R2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004R2
SCANS=4075
ADDUCT=[M+H]+
EXACTMASS=598.313276686623
FORMULA=N/A
SPLASH=splash10-014i-0941000000-059108b3c282a780a933
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.03334	7653.4
105.06462	3242.5
105.06982	157561.5
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107.05202	1785.4
107.08545	72767.9
108.05234	4427.4
108.0885	3401.9
109.0647	22956.0
109.0972	2112.8
109.1011	96816.7
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110.10443	3940.3
110.92567	2090.2
111.044	22322.9
111.08038	16907.1
113.02319	55929.2
113.0596	31294.6
113.09601	6741.4
114.02663	3138.3
115.03895	17413.9
115.05409	13655.0
116.07051	4236.1
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118.0731	11308.5
119.0491	11343.2
119.08544	123383.6
120.08884	3560.1
121.02809	5627.8
121.0647	52774.7
121.10106	70798.0
122.06799	4622.4
122.10442	4466.6
122.41405	2369.4
123.00771	5561.2
123.03934	4976.4
123.04391	113560.3
123.07616	4307.6
123.08027	44030.6
123.11668	66322.3
123.12122	3414.6
124.04724	5528.3
124.12006	5198.3
124.33991	2527.0
125.02322	27152.0
125.05962	36358.8
125.09577	2305.1
127.03891	5738.6
128.06181	18120.5
129.06975	156226.2
129.07341	4062.7
129.17085	2587.6
130.07312	8259.8
130.07751	4948.0
131.04898	29304.1
131.08037	4861.2
131.08543	143352.0
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132.08882	8923.0
133.06465	66834.2
133.10104	56881.2
134.06798	4975.5
135.04405	12784.2
135.08038	20212.0
135.11667	46210.8
137.05962	39892.7
137.09599	5556.5
137.13234	7845.0
139.03885	285313.6
139.07518	21000.3
139.11163	3570.7
140.04216	14813.4
141.05449	107887.5
141.06972	62424.4
141.07527	2240.7
141.09093	3056.5
142.07286	4394.3
142.07773	8518.2
143.0704	4468.9
143.07971	4476.5
143.08545	134970.5
144.08873	6937.9
144.09357	3063.2
145.06468	53088.1
145.07036	2709.1
145.10106	83083.3
146.06808	2815.8
146.10451	4782.4
147.04405	13731.6
147.08034	93911.6
147.11674	73301.3
148.08374	6516.2
148.12012	2414.6
149.02318	5344.1
149.05969	96017.7
149.06569	4531.8
149.09589	16708.4
149.13243	38506.9
150.06305	6620.6
151.03888	10388.1
151.07521	14358.1
152.062	3331.3
153.0546	9185.0
153.06973	20843.1
154.0779	4502.4
155.0703	52456.2
155.08537	110632.2
156.08879	8473.7
156.0941	4932.7
157.06482	41817.2
157.08633	4225.9
157.10117	88073.2
157.10768	3164.6
158.0681	3896.0
158.10457	7904.5
159.04381	5825.3
159.0804	37352.9
159.11684	66391.3
161.05959	22149.6
161.09618	17865.7
161.13243	66198.9
161.13803	1979.9
162.13574	6473.4
163.03877	3620.7
163.0753	84655.6
163.11169	14116.3
163.1481	9347.2
165.05455	96790.2
165.06952	15497.1
165.08372	3354.3
165.09096	123232.6
166.05797	6978.6
166.07773	6171.3
166.09428	6100.6
167.07021	342417.4
167.08528	63118.2
168.07359	19007.9
168.08794	4277.4
168.09393	4836.3
169.04944	3447.4
169.06471	15766.8
169.08568	3890.8
169.10109	89377.9
170.1039	4383.2
171.04378	3230.3
171.08032	46116.4
171.1167	66704.9
172.11987	5578.0
173.05948	25096.4
173.09612	22478.7
173.13239	51084.2
174.09978	3152.8
174.1124	9624.1
174.13538	3500.3
175.03893	4448.3
175.0753	37763.0
175.11169	7869.0
175.14795	25026.8
177.05455	56744.9
177.09081	10792.5
178.07768	5457.6
179.07007	7470.0
179.08531	41078.4
180.08801	2607.1
181.06473	10171.5
181.08588	27660.6
181.10103	94342.6
182.10359	4536.9
183.06512	71971.2
183.08029	45067.0
183.10153	63132.1
183.11667	47643.4
184.06839	4729.2
184.10526	5105.4
184.11989	3427.9
185.05948	10969.5
185.08073	86942.5
185.09575	29801.4
185.13237	42593.6
186.08401	4392.0
186.09918	2956.8
186.13492	5560.4
187.07506	24527.6
187.11131	12035.2
187.14799	43041.9
189.05417	3967.7
189.09068	26937.4
189.12741	6931.5
189.16484	3317.1
190.09488	2507.8
191.07018	64677.7
191.08456	14761.3
191.10646	7893.7
191.14291	4854.4
192.07359	4602.7
193.08618	21264.5
193.10085	43342.7
195.08031	18558.4
195.11667	72105.4
195.12558	3092.9
196.08389	3018.0
196.12004	6805.4
197.05998	2845.9
197.0959	36444.0
197.13223	41336.5
198.09984	3555.7
198.13564	5429.8
199.0751	24172.7
199.11156	27511.8
199.14793	66721.9
200.11511	3496.6
200.15657	3434.1
201.09081	28205.7
201.12721	7976.1
201.1636	53467.3
202.0769	2357.0
202.16719	5511.1
203.07013	7515.0
203.08522	9026.3
203.10654	9966.0
203.14253	5823.0
204.09334	4338.2
205.08577	9596.9
205.101	49685.2
206.10513	3129.6
207.06551	4489.9
207.08046	8693.8
207.10159	30748.4
207.1167	48052.3
208.08751	2254.7
209.08076	93272.0
209.09563	21473.5
209.13223	34707.5
210.08401	7769.6
210.09941	5082.5
210.13528	2999.7
211.07478	12181.2
211.09653	15701.6
211.11148	23845.4
211.14793	29316.3
213.09096	27319.7
213.12689	12634.9
213.16362	41576.0
214.16731	4509.5
215.0705	5308.7
215.10683	14809.9
215.14311	8173.3
215.1797	6422.4
216.10899	2592.7
217.08575	28012.5
217.10095	15121.0
217.1228	6584.5
217.15862	4558.2
218.10904	4301.0
219.08034	4116.5
219.10156	11851.0
219.11682	46698.5
220.12074	5224.8
221.09616	20057.6
221.13242	39877.2
222.13646	5327.4
223.0752	7528.4
223.09682	5005.2
223.1116	36182.9
223.1481	29756.8
224.11595	4902.5
225.07585	2538.3
225.07899	2734.7
225.09076	25622.2
225.11221	2622.4
225.11751	2500.8
225.12733	18094.9
225.16376	63689.3
226.09412	3177.0
226.17175	12774.9
227.07019	4411.7
227.09145	6858.4
227.10646	21896.5
227.1427	6420.4
227.17928	47154.8
228.1832	3406.7
229.08592	8524.0
229.10112	9568.0
229.12227	11613.8
229.15866	5756.5
230.10814	3586.0
231.10217	12207.0
231.11661	25859.3
232.12347	3095.9
233.08067	7783.3
233.09619	14455.9
233.11705	6387.6
233.1324	22781.3
234.10065	3939.1
234.13602	4224.8
235.07751	4042.5
235.09648	104992.4
235.1114	26455.6
235.14824	18923.2
236.0999	11123.3
236.15326	5186.7
237.09119	19742.5
237.11229	8134.3
237.12721	19583.5
237.16396	13722.4
239.10651	27238.6
239.14281	12838.9
239.17903	15451.1
240.11179	2593.3
240.18254	3886.8
241.08569	5944.0
241.1026	2977.3
241.12219	48509.7
241.1586	14693.8
241.19505	27779.8
242.12541	6049.5
242.16226	4744.8
242.19867	3428.6
243.10207	16329.3
243.11612	12384.3
243.13768	7455.2
243.1741	5645.4
244.1051	3872.4
245.09641	5555.4
245.11774	7041.9
245.13243	31055.8
246.13914	3201.8
247.09857	3340.9
247.11186	21578.8
247.14793	19419.0
248.153	3569.8
249.09077	7495.2
249.11232	9639.8
249.12733	29592.3
249.16373	16420.2
251.09294	3483.1
251.10658	27268.2
251.1429	10452.2
251.17944	47707.4
252.11044	2456.9
252.18515	4201.9
253.08615	5675.8
253.10718	121882.0
253.12199	17795.4
253.15842	7659.3
253.19493	24001.2
254.11046	9940.4
255.10143	9373.0
255.1169	8162.5
255.1382	10168.0
255.17415	4909.9
256.10751	2886.4
257.08197	3751.4
257.09567	5222.2
257.11731	16504.4
257.13229	10393.4
258.10272	2586.5
258.13736	2952.9
259.09647	30581.6
259.11169	12234.3
259.13312	6255.2
259.14819	15417.1
260.10025	3105.0
260.11621	2231.7
260.15546	3792.6
261.09073	5435.4
261.11212	19683.7
261.12714	13593.2
261.1395	2311.8
261.16397	8413.8
262.13382	3850.1
263.09366	3081.9
263.10635	13800.2
263.12878	4423.6
263.14255	20133.2
263.1792	8379.8
265.12207	25054.7
265.15848	11278.6
265.19501	18081.4
266.12531	3951.2
266.19836	4880.1
267.10147	6871.8
267.11554	3128.6
267.13776	19232.5
267.17456	7629.4
267.21075	8287.7
269.11707	11449.3
269.1319	7656.1
269.15347	4989.4
269.19	32345.0
270.1933	2835.6
271.09647	6055.0
271.11087	3747.7
271.13358	4388.1
271.14822	7365.5
271.16904	2919.3
271.20593	7347.2
273.09106	2721.6
273.11203	7182.0
273.12738	12755.4
273.16354	10320.1
275.09113	16609.7
275.1066	9558.2
275.1282	5253.9
275.14307	8982.7
275.17926	24402.3
275.75616	2470.5
276.18381	3445.9
277.10699	5565.1
277.12241	19652.0
277.15891	6676.5
277.19525	16427.9
279.1012	4895.5
279.13776	13246.0
279.17459	3856.4
279.21057	2852.6
281.11673	9032.2
281.13135	5114.2
281.15341	10255.2
282.12396	2686.2
283.13293	13044.7
283.14835	7058.2
283.16821	4254.2
283.20557	5994.3
285.11206	7586.1
285.12717	7323.1
285.14951	3599.8
285.164	4825.9
285.18509	6138.7
287.09186	15735.3
287.10577	4176.8
287.12769	15620.2
287.14267	7332.9
287.17868	3452.1
289.12247	13698.9
289.14264	4105.8
289.15872	5301.5
289.19464	11102.3
291.10217	4314.9
291.13766	27096.0
291.17395	8306.0
291.21048	13347.9
292.14191	3510.6
292.21396	2828.6
293.10144	8438.2
293.11771	9813.3
293.15341	7371.8
293.18973	30363.6
293.22635	6255.5
294.19357	4631.5
295.09674	4488.4
295.13235	8108.9
295.1474	5592.9
295.16916	4857.5
295.20538	16831.1
296.20996	3023.4
297.11182	6597.0
297.12735	4267.2
297.14832	6654.4
297.16403	4723.0
299.09064	2579.1
299.12772	6303.0
299.14334	6797.9
299.17944	6133.2
301.1062	3737.1
301.12305	4888.6
301.14328	3569.8
301.15869	5900.3
301.1947	13018.9
302.19955	3185.3
303.13794	11911.4
303.17392	21605.7
303.21063	5072.1
305.10181	29781.7
305.11688	2692.2
305.13748	2755.7
305.15372	6973.5
305.1897	3739.3
305.22614	5239.9
306.10574	3930.5
307.11676	5415.6
307.13293	6470.3
307.16949	3729.0
307.20483	4189.5
308.20813	2702.5
309.14838	26222.7
309.16455	4427.0
309.18494	7994.7
309.22116	10726.6
310.15182	5126.7
311.12759	5302.0
311.14346	5483.7
311.16333	4464.9
311.20032	66293.5
312.20312	10583.2
313.10715	4761.3
313.14307	10236.6
313.19611	3011.3
315.13831	4498.0
315.1572	2759.8
315.17404	3497.1
315.21002	11067.1
317.15359	10027.2
317.18945	12969.2
317.22714	7877.5
318.1571	3083.5
319.189	4397.3
319.20569	32987.3
320.20877	3859.1
321.11234	3684.1
321.14929	7051.4
321.16647	4403.0
321.18484	40819.5
321.22113	4168.3
322.18869	7794.7
323.11243	23317.1
323.1275	4344.8
323.16348	3805.5
323.18094	3342.5
324.11584	3020.7
327.12198	5203.9
327.13925	4469.0
327.15805	36807.2
327.17435	3933.3
328.16245	3932.3
329.13635	4276.7
329.15387	10348.2
329.19116	5686.9
331.13309	4861.3
331.17035	3709.6
333.14877	3793.9
333.22134	16897.2
335.14444	3059.4
335.16339	3331.7
335.20013	18297.8
335.23535	10825.3
336.20358	5822.1
337.14392	4674.4
337.17975	7124.6
337.21552	19180.9
338.21939	4338.8
339.15857	4789.9
339.19363	12237.0
341.15482	3490.7
343.17017	5809.6
343.20615	5121.4
345.18567	14259.0
345.22089	6117.9
347.12708	6966.3
347.16452	4670.0
347.20041	13643.7
349.1431	2866.4
351.15805	3679.2
351.23306	4750.6
353.17459	4045.2
353.22751	4772.2
353.24741	6028.5
355.17004	3437.7
357.14948	3643.6
357.18536	4028.1
359.16534	3572.4
359.20041	5932.5
361.14468	4611.4
361.18109	5191.1
361.21582	25833.4
361.25153	3499.5
362.21881	3669.6
363.16025	4930.3
363.19446	15224.0
363.23199	6492.6
364.19894	4165.3
365.13821	3185.6
365.17456	7653.7
365.21082	13606.1
367.17139	2749.9
367.24185	2914.3
369.14874	2961.6
369.22079	3317.9
371.16437	5014.3
371.23795	3639.6
373.18048	3231.1
373.21637	6415.7
373.25342	3081.0
379.19016	2967.7
379.22601	47108.4
380.22919	11144.8
381.203	10571.8
381.24344	5231.7
383.14786	4043.9
383.2211	13572.3
385.17975	3690.9
387.16019	3310.1
387.1947	2885.8
387.2312	5289.9
388.23599	3079.7
389.24881	3265.9
391.15521	3319.8
391.26544	2607.7
397.21155	5607.2
397.23679	95100.3
398.24008	17207.0
399.23373	13671.3
401.15979	5100.3
405.172	3925.0
411.19638	5919.8
411.2677	3175.8
413.24753	4858.9
415.26355	3650.8
417.24231	15907.2
421.18127	3566.3
423.23019	2954.9
431.25897	2485.4
435.25238	23011.4
436.25714	5301.5
437.28613	2823.8
439.19009	5278.8
439.26062	4531.4
440.19467	4285.1
441.2428	9323.1
447.34778	5475.2
449.23306	4224.4
457.20029	6280.3
457.27307	8914.2
459.25363	6094.3
463.26254	7565.2
464.26852	2830.4
475.21167	7236.3
475.28461	13179.9
476.28781	3537.9
477.26273	6116.8
481.27319	10861.7
482.27731	4159.8
483.28851	9792.1
491.25787	9997.2
492.26227	2904.8
493.22177	6908.5
493.29495	11777.3
494.29916	4678.2
499.28522	9692.3
501.29941	16147.8
502.30533	3825.3
509.2681	23645.9
510.27206	7285.3
511.23117	5194.3
511.30481	5991.4
512.2334	3290.2
517.29504	5290.1
519.31	15973.7
520.31458	4022.4
527.27893	33240.8
528.28241	9505.0
537.32062	6889.7
545.28894	38973.1
546.29419	14383.4
563.30005	70747.1
564.302	19268.3
581.31073	77693.5
582.3136	21967.7
599.32135	40106.1
600.32397	10981.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004R3
PEPMASS=599.321691
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.0527; sirius atomic difference: 11C, 8H, 2O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004R3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004R3
SCANS=4076
ADDUCT=[M+H]+
EXACTMASS=598.314390585888
FORMULA=N/A
SPLASH=splash10-014i-0951010000-2cb8572d34ba20e94b91
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05393	2191.5
103.34517	1575.1
105.03342	1779.4
105.06993	41328.4
107.04916	15960.0
107.08552	30511.2
108.08862	1760.9
109.06485	16168.0
109.10119	30660.0
111.04402	4331.2
111.08037	4365.1
113.02335	12531.0
113.05956	5970.1
115.03887	3941.0
115.05401	5565.3
115.07529	1943.8
116.44466	1647.0
117.06988	47930.3
117.09102	13051.9
118.07346	1793.4
119.04909	2933.7
119.08556	35148.4
120.08891	2501.7
121.06477	12984.3
121.10114	24514.6
122.10428	2443.0
123.04405	23205.8
123.08036	8594.9
123.1168	14861.4
125.01435	1618.2
125.02332	6340.2
125.05976	8139.9
125.09596	2267.3
128.06195	4452.2
129.06987	41000.2
129.31882	1727.4
130.07321	3061.4
131.04909	6461.0
131.08556	51449.5
132.08888	2455.7
133.0648	16836.4
133.1012	16644.3
135.04405	4312.0
135.08028	6998.2
135.11681	12766.7
137.05977	16526.2
137.13266	3270.8
138.0546	2177.7
139.03897	55558.6
139.07516	5266.3
141.05455	31117.9
141.06982	16385.1
143.08551	29063.6
144.08876	2010.3
145.06479	10652.2
145.10117	26678.0
147.04417	3480.4
147.08044	17162.8
147.11678	16750.0
149.05978	25274.4
149.09581	3462.8
149.13251	11816.1
150.16733	1758.0
151.03917	6337.3
151.07544	4269.5
153.06989	4032.3
155.07034	17358.8
155.0856	20477.3
157.06479	7122.2
157.10121	20377.3
159.04436	2093.8
159.0806	7363.2
159.11694	16483.3
161.05998	4065.4
161.09593	5307.0
161.1326	17450.3
163.07552	17548.6
163.14822	4383.0
164.0791	2075.7
165.05469	32590.3
165.07013	3166.0
165.09105	31734.8
165.1273	2979.4
166.09467	2361.2
167.06386	3625.5
167.0704	47983.2
167.08556	18512.8
168.07353	3310.4
169.06482	3635.2
169.08592	2498.8
169.1012	21213.2
171.08026	12135.8
171.1169	15701.5
173.05951	6774.2
173.09601	6242.3
173.13271	17270.1
174.1123	3269.8
175.07542	12230.8
175.11124	2931.2
175.13274	3602.4
175.14824	10162.3
177.05463	13993.8
179.08546	6691.6
181.0858	7168.3
181.10129	19768.0
183.06529	26147.2
183.08038	10556.9
183.10165	8852.3
183.11681	16080.5
184.06891	1726.1
185.0591	2961.9
185.08086	10484.4
185.09613	5569.6
185.13242	11047.0
187.07536	4648.0
187.14812	13598.7
189.09077	5546.6
189.12727	2550.0
191.07033	15379.2
191.08551	4785.3
191.10696	2127.6
193.08595	3748.8
193.10121	10379.8
195.08061	5803.0
195.11673	15610.8
197.09602	6717.2
197.13264	9321.1
199.07509	6209.0
199.11172	6036.0
199.14807	13895.3
201.09105	6379.7
201.12744	3216.7
201.16374	54801.6
202.16684	6226.2
203.07111	2198.5
203.0851	3374.7
203.10663	2531.6
205.08476	1983.4
205.10152	10852.7
207.06483	3214.9
207.10153	5582.7
207.11682	14192.2
209.08084	18724.7
209.09634	8146.4
209.13271	10564.7
210.1362	2381.7
211.07541	3808.3
211.09596	2674.5
211.11166	5064.5
211.14809	6200.2
213.09093	7062.0
213.12781	3971.4
213.16324	8738.7
215.10661	7947.3
215.14333	2814.9
215.17953	2095.8
217.086	6048.4
217.10121	4846.7
219.10178	4139.0
219.11691	11952.5
221.0959	3647.2
221.13243	10748.1
223.07574	3211.3
223.0965	2929.7
223.11168	8165.7
223.14832	5941.9
225.0909	6214.6
225.12758	4567.9
225.164	12212.5
227.10666	7752.5
227.14261	2434.4
227.17961	8012.6
229.08612	3505.4
229.12202	5194.9
231.10054	1769.5
231.11678	8841.2
232.12019	1630.8
233.08087	2925.2
233.09581	4413.1
233.13263	10188.7
235.09659	28550.0
235.11174	6510.8
235.14827	4874.1
237.09113	5912.8
237.112	3019.9
237.1273	5911.4
239.10648	6352.2
239.14296	4893.3
239.17944	5011.0
241.08649	1839.6
241.12248	13564.9
241.15869	3258.9
241.19507	6425.8
243.10147	3721.9
243.11693	3458.3
243.13783	3038.7
245.09682	2166.1
245.11758	2484.5
245.13269	7795.8
247.11168	6993.5
247.14799	7069.2
249.09067	3523.7
249.11275	1992.5
249.1272	8021.9
249.16287	3690.7
251.10629	11348.1
251.14297	3793.2
251.17986	9312.0
252.11034	2366.7
253.10709	25161.0
253.12207	8066.9
253.15823	3100.5
253.19487	6489.1
254.11131	2393.1
255.10168	5440.7
255.11583	2767.2
255.13763	3154.7
257.11755	6384.0
257.1319	4014.0
259.09683	12623.1
259.10928	2461.4
259.13361	3192.1
259.14844	5842.8
261.11234	4804.1
261.12723	4274.2
263.10733	3132.0
263.12906	2850.1
263.1431	6656.2
263.1792	2631.7
264.10941	2211.1
265.12225	8207.8
265.1586	3313.3
265.19458	2699.8
267.10178	2865.7
267.13766	7195.5
269.11694	5703.2
269.13086	3506.7
269.18976	4650.1
271.09702	3442.6
271.11084	2479.7
271.13318	4272.9
271.14801	2862.3
271.20645	2878.9
273.11292	2162.2
273.1275	3902.8
275.09161	5330.4
275.10611	4135.9
275.12814	3561.0
275.14258	3719.6
275.17923	4412.0
277.12238	4703.5
277.15891	2586.1
277.19522	5131.5
279.10117	4055.4
279.12204	5243.3
279.13748	2653.8
281.11737	3031.7
281.13223	2111.4
283.13251	3951.2
283.14755	3971.5
285.11255	3391.5
285.16376	2442.3
287.09158	4272.9
287.10583	3280.1
287.12701	6357.3
287.14056	8705.0
289.12198	5941.5
289.15787	4561.4
289.19492	2381.5
291.13864	5646.3
291.17502	2377.7
291.21082	4753.4
293.10214	3529.1
293.11755	4657.0
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293.18964	11328.0
295.1326	5142.3
295.20615	6924.3
297.11148	1919.3
297.14856	2579.7
299.1282	2415.8
299.14386	2823.9
299.1795	2662.8
301.10696	2235.5
301.12329	3219.6
301.15945	1891.5
301.1955	3272.7
303.138	4682.4
303.17435	4277.4
305.10229	9503.1
305.11734	2654.5
309.14871	5367.2
309.18616	3197.3
309.2218	2331.8
311.11044	5292.3
311.12744	2915.1
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313.14349	3638.4
315.12238	3212.8
315.13876	2293.4
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317.11646	2702.7
317.1532	2156.3
317.18942	4316.1
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319.20581	8627.6
321.14825	2203.5
321.18494	10295.1
323.11264	8178.2
327.14041	2270.3
327.15781	8401.9
329.15366	3931.6
331.1344	1952.1
333.14957	1948.3
333.22131	3727.1
335.20016	4248.6
335.23682	2556.7
337.14276	2686.8
337.21588	6204.0
338.21747	2527.2
339.19431	5014.1
343.1694	3394.6
345.18454	4687.4
345.22098	2766.3
347.12744	2979.7
347.16351	2463.5
347.20111	6328.8
349.14355	2571.7
351.12222	2234.8
353.17441	3398.2
355.13293	2876.1
355.15234	2181.4
359.20126	3210.1
361.21582	6590.5
363.16016	4239.8
363.19528	4869.4
363.23105	2329.2
365.2114	3806.0
369.18478	1970.5
371.16458	2524.6
371.23663	2733.6
377.17343	2096.8
379.22653	7344.9
381.24213	4119.8
383.14813	2700.4
383.22159	3962.9
383.59277	2427.2
384.2254	2192.6
397.23566	16178.6
398.24094	4639.5
399.23242	2978.5
405.24161	2477.9
413.17517	2700.5
415.263	2961.1
417.24243	7562.8
431.25717	2575.6
435.25253	10146.1
437.19086	2073.2
447.3472	2854.4
455.29358	2341.3
457.27426	3052.9
459.2518	4564.5
461.2709	2396.4
463.26257	3486.0
465.24292	2468.7
465.27536	2463.7
475.21201	4351.9
475.28467	4022.6
476.29138	3306.9
477.26324	4434.3
478.26605	2360.6
481.27301	7879.7
483.25391	2659.5
483.29071	2769.4
484.28983	1974.4
491.25912	3627.8
493.2948	6368.2
499.28482	4768.1
501.29919	4969.7
501.80341	2127.9
509.26901	9952.6
510.27164	2448.3
511.23489	3140.5
512.30505	2554.6
517.29333	2122.3
519.3089	6840.6
520.31396	2889.9
527.27979	15549.4
528.28125	4226.1
537.32104	2996.1
545.28918	27931.8
546.2923	6811.8
563.29993	31098.2
564.3031	10036.1
581.31122	28676.9
582.31445	9115.7
584.16675	1971.3
599.3197	19804.4
600.32343	5629.4
629.48608	2061.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004R4
PEPMASS=599.410645
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.1416; sirius atomic difference: 17C, 16H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004R4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004R4
SCANS=4077
ADDUCT=[M+H]+
EXACTMASS=598.40334453125
FORMULA=N/A
SPLASH=splash10-0kft-0952120000-de8d3f1690dc70b3e5ee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004R5
PEPMASS=599.408875
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.1399; sirius atomic difference: 17C, 16H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004R5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004R5
SCANS=4078
ADDUCT=[M+H]+
EXACTMASS=598.401574511719
FORMULA=N/A
SPLASH=splash10-0pba-0952121000-490da4ed7bf9402f4c5b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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674.61731	54.0
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946.06781	100.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004R6
PEPMASS=599.407104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.1381; sirius atomic difference: 17C, 16H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004R6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004R6
SCANS=4079
ADDUCT=[M+H]+
EXACTMASS=598.399804492188
FORMULA=N/A
SPLASH=splash10-0aos-0942120000-dd9419d7f1509a551ab2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004R7
PEPMASS=599.406067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.1371) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004R7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004R7
SCANS=4080
ADDUCT=[M+H]+
EXACTMASS=598.398766894531
FORMULA=N/A
SPLASH=splash10-0a4j-0952120000-29ef7f04c5d333975e1a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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803.41791	76.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004R8
PEPMASS=599.407043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=36.9881
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.138; sirius atomic difference: 17C, 16H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004R8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004R8
SCANS=4081
ADDUCT=[M+H]+
EXACTMASS=598.39974346
FORMULA=N/A
SPLASH=splash10-0zmi-0983000000-55778b874ab136526851
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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855.28662	78.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004R9
PEPMASS=599.409478
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.1405; sirius atomic difference: 17C, 16H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004R9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004R9
SCANS=4082
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_MODEL=Q Exactive
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183.11674	207982.2
184.12479	21433.8
185.09628	36501.9
185.13263	142945.6
187.11191	57519.3
187.14766	68769.6
189.12737	73064.0
189.16373	26514.1
191.14307	72293.2
193.10107	27023.5
193.15866	25076.0
194.1093	37755.8
195.11702	153902.2
195.13797	116925.5
196.12477	36225.0
197.09538	17321.7
197.11652	16435.9
197.13264	239302.6
199.11153	36845.5
199.14825	133833.3
201.12759	73539.1
201.16367	43933.8
203.14281	76976.1
205.1226	18030.5
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207.11676	98322.8
207.13792	78503.6
208.1252	25383.5
209.13268	378984.8
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210.14081	21047.2
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211.14807	162941.9
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213.12769	32078.8
213.16299	29547.9
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219.13747	20574.6
220.1245	20933.0
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223.1483	195042.0
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229.12106	18633.7
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247.14751	48824.0
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251.17896	55269.5
253.15924	26684.4
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255.17473	18959.5
257.18951	61124.5
258.1376	17152.3
259.14774	48092.5
259.1701	40047.1
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260.15485	28740.8
261.16302	54703.4
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263.18082	62485.0
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265.19467	46795.4
267.17383	36696.7
269.18961	76498.3
271.17041	25107.8
271.20325	13333.7
272.17786	21215.3
273.16263	48644.1
273.18842	74806.6
275.17883	56730.7
276.18622	13715.8
277.19492	41941.6
281.19046	86944.5
283.20575	59089.6
285.15948	15762.6
285.18604	170805.5
287.17374	19419.2
287.20428	57680.0
289.19427	41678.8
291.17355	37371.2
291.20761	14772.0
293.18912	17212.7
295.20523	29843.1
297.18445	30609.6
298.19336	31720.6
299.17197	14175.0
299.20163	252011.1
301.18625	17640.1
301.21915	65376.6
305.19098	17801.0
307.20453	30610.1
309.18484	20093.5
311.20148	95111.1
317.19012	16783.8
319.20459	20853.0
321.22012	17305.3
323.20093	28978.6
325.21567	41035.4
335.23679	20423.0
347.23535	15424.9
351.23126	42865.4
355.24103	17857.4
363.23041	24674.6
364.23975	57767.3
365.24692	82213.1
373.2515	20609.9
377.24759	98106.6
383.25931	62766.9
391.26257	38902.7
413.28345	48907.1
417.2807	24020.8
431.29379	43274.6
471.25229	26679.2
493.33115	13194.3
503.27658	26395.0
507.34824	42525.9
523.35199	15132.0
535.30341	32093.8
541.3667	23444.3
563.38776	19777.5
581.39478	98652.3
599.2901	43012.9
599.40833	353745.5
599.50067	178242.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RA
PEPMASS=599.407783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.1388; sirius atomic difference: 17C, 16H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RA
SCANS=4083
ADDUCT=[M+H]+
EXACTMASS=598.4004825389391
FORMULA=N/A
SPLASH=splash10-0a4j-2930000000-5944f0e8b96a63acbc44
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.03942	2194.9
54.34104	1506.0
55.05498	13417.4
57.07056	8444.2
59.04979	3612.6
65.03943	1570.9
67.05496	28839.9
69.03418	11349.4
69.07059	19395.9
71.04961	1626.3
71.08604	2346.6
73.02907	3917.2
74.09702	3130.3
76.97252	1331.1
79.05489	14718.2
81.07049	24095.6
83.04974	7986.2
83.0861	22444.4
85.02846	1621.9
85.06524	7118.9
85.10156	2988.8
87.04487	7061.6
89.06033	4891.2
91.04861	2262.3
91.0548	31226.1
93.0704	75382.1
95.04961	14299.8
95.08606	57943.0
95.09164	1012.3
97.06532	67879.2
97.07106	1039.7
103.055	1650.1
105.0703	41413.0
107.0493	1588.1
107.08597	46581.5
107.09422	2114.7
109.06523	11484.5
109.10162	116631.5
111.08094	14728.1
113.09646	96099.7
113.10364	1269.6
115.05479	1858.2
117.0702	14479.9
119.08584	91263.8
121.06503	12052.1
121.10157	39016.8
123.08041	9468.6
123.11681	5945.1
125.09638	2036.2
127.11191	2578.6
128.06216	6017.0
129.07016	11677.9
130.07759	2818.8
131.07539	2376.0
131.08583	40237.6
133.06537	8215.4
133.08945	2404.7
133.10136	43742.9
135.08061	41747.5
135.11685	9372.7
137.09634	24473.6
139.11172	2641.1
141.05502	1340.6
141.06982	3492.7
142.07776	11792.8
143.08574	41765.1
144.093	5783.0
145.0654	1915.8
145.10132	51245.2
146.0731	2188.4
147.08054	94006.2
147.11668	14924.8
149.09656	16107.1
149.13269	5750.7
151.11198	5110.7
153.12741	2569.4
154.07744	2088.5
155.08611	10170.7
155.1068	122142.2
156.09375	13627.6
157.10139	55085.6
158.10898	10900.3
159.06573	2679.0
159.08067	46783.0
159.09233	984.2
159.11696	20708.8
160.08766	2001.2
161.0963	28564.1
161.13248	4969.4
163.11235	5530.9
165.07013	5133.1
165.09047	1586.5
166.07777	2663.0
167.08598	6735.9
168.0934	5520.6
169.10138	27049.2
170.10907	7741.0
171.11711	37609.2
172.08813	2480.7
173.09639	32577.9
173.13266	35283.3
175.11195	5530.6
175.14786	5545.7
179.08566	7998.6
179.10599	2753.0
180.09319	5852.9
181.10138	18034.0
181.11975	2123.7
182.10983	8080.1
183.11707	29983.1
184.12424	6802.2
185.09633	5750.1
185.13287	18081.0
187.1118	7937.6
187.14861	3995.7
189.12701	3288.1
191.14352	11729.9
192.09357	5589.9
193.10139	13963.8
194.10881	9386.4
195.08029	1767.1
195.11723	26545.7
196.12433	5606.0
197.09651	3940.2
197.13274	25757.6
198.10434	1951.2
199.11308	7497.4
199.14804	23008.6
201.12708	5510.9
203.08467	1915.2
203.14281	2939.0
205.10164	3299.2
205.12198	2408.4
206.10956	6860.0
207.1169	24702.5
208.12407	8992.6
209.09673	2712.0
209.13263	28203.7
210.10347	2245.5
210.14023	4650.1
211.11316	6543.0
211.14847	12138.3
212.11945	1982.7
213.12819	8018.0
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215.14326	7438.7
217.10127	4268.4
217.15891	6145.2
218.10918	5183.1
219.11607	9154.1
220.12523	10621.3
221.13261	26494.8
221.1543	3917.3
222.10445	1859.0
222.13979	5340.1
223.11186	6037.3
223.14822	14144.1
224.12045	1582.5
224.15364	2107.5
225.12727	12412.1
225.1638	6855.5
227.14337	4054.1
227.17885	1673.9
230.10895	2014.4
231.11638	5546.3
232.12402	5701.0
233.13261	14448.5
234.10158	1715.9
234.1404	6878.0
235.11197	1851.8
235.12048	1707.5
235.14847	16822.0
236.11914	2279.0
236.15503	4679.9
237.12741	9020.1
237.16472	7868.6
239.14296	4349.8
239.1803	3797.1
241.15739	2216.9
243.11673	2767.9
244.12355	3359.8
245.13075	8421.4
246.14018	7304.3
247.14795	16362.1
248.15518	8206.3
249.12762	2616.1
249.16374	10148.3
250.17105	2570.1
251.14339	4699.4
251.17918	7497.1
253.15811	1971.4
255.17171	2186.9
257.13217	3913.2
257.18857	1774.6
258.14066	4426.0
259.1181	2097.5
259.14746	8417.2
260.12289	1493.2
260.15588	8016.0
261.13303	1991.5
261.164	10731.7
262.13776	1833.1
262.16852	3190.0
263.14349	4703.2
263.17896	9953.9
265.15836	5039.0
265.19278	3023.0
267.17493	2569.7
269.13382	2324.0
269.18918	3970.5
270.14148	2047.1
271.14536	3049.0
272.15512	3134.1
273.16226	9265.6
274.17053	3723.8
275.1463	2868.6
275.17993	8313.1
276.18445	1675.2
277.16061	2260.6
277.19516	5558.2
279.17404	1720.6
281.18906	2360.0
283.14801	1855.3
283.20386	2630.9
284.1572	2617.7
285.16367	5172.9
286.17191	3183.2
287.1788	4619.9
288.18729	1824.5
289.15805	4076.9
289.19449	5922.1
290.16803	1852.7
291.17609	2385.1
291.21179	2731.2
293.18875	3119.3
295.20569	1811.0
297.16293	3312.4
298.1738	1654.7
299.14398	1639.8
299.17914	4362.9
300.18671	1898.7
301.15738	2337.4
301.19476	3266.5
305.18948	2463.5
307.20593	3811.3
313.1951	3212.9
315.21075	5143.8
317.1886	2817.7
319.20499	3203.9
321.21893	1697.4
323.1795	2005.6
325.19537	2009.8
327.17206	1786.3
327.21085	4061.9
329.18811	2304.4
329.22635	3783.2
331.20483	2073.2
333.22229	3738.5
337.21497	4103.1
341.18948	2098.5
347.23773	10768.2
355.20279	2466.0
355.24603	2429.5
359.2403	1783.7
373.25452	3447.4
383.27081	2873.0
401.28479	2805.1
411.26886	4526.1
429.27615	4143.8
479.55676	1453.6
581.39502	2793.7
599.41278	7424.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RB
PEPMASS=599.41026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.1413; sirius atomic difference: 17C, 16H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RB
SCANS=4084
ADDUCT=[M+H]+
EXACTMASS=598.4029603500001
FORMULA=N/A
SPLASH=splash10-0kft-0971020000-3754d4a0dbf794a910ed
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.04945	246.0
83.08771	108.0
85.06563	128.0
87.0444	138.0
91.05546	358.0
93.07066	688.0
94.07491	84.0
95.04926	443.0
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97.06403	309.0
105.06966	853.0
106.07279	107.0
107.08543	1177.0
108.08955	113.0
109.06512	425.0
109.1016	569.0
113.09518	204.0
115.05473	76.0
117.07069	179.0
119.08611	1531.0
120.08896	190.0
121.06376	265.0
121.10141	2382.0
122.06579	101.0
122.10448	171.0
123.0806	652.0
123.11618	385.0
124.08535	168.0
125.06007	437.0
125.09557	522.0
128.06358	96.0
129.06908	358.0
130.0755	146.0
131.08592	895.0
132.08826	121.0
133.06709	263.0
133.10086	1921.0
134.10559	246.0
135.08084	1071.0
135.11714	803.0
136.08528	153.0
136.12024	102.0
137.09688	644.0
139.07541	282.0
139.11066	194.0
141.0683	109.0
142.07748	312.0
143.0854	1685.0
144.09236	997.0
145.06863	108.0
145.10136	2647.0
146.07275	97.0
146.10451	338.0
147.08072	1213.0
147.11679	1034.0
148.08565	156.0
149.09601	1326.0
149.13354	153.0
150.13618	122.0
151.07555	1762.0
151.11064	277.0
152.07957	143.0
153.09166	253.0
154.09334	92.0
155.08704	350.0
155.10626	230.0
156.09215	382.0
157.10094	2308.0
158.07172	104.0
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159.08118	900.0
159.11612	1771.0
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160.12	172.0
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162.10312	221.0
162.13547	123.0
163.07382	107.0
163.11234	991.0
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165.09077	3894.0
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168.09286	246.0
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171.08264	178.0
171.11588	2096.0
172.12202	431.0
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174.13565	312.0
175.11205	684.0
175.14708	429.0
177.09122	545.0
177.12674	618.0
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179.08232	149.0
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179.14146	80.0
181.10034	411.0
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182.10724	308.0
183.11716	1621.0
184.12231	420.0
185.09526	360.0
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186.13727	211.0
187.11176	612.0
187.14923	478.0
188.11752	277.0
188.149	104.0
189.0892	150.0
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191.10617	401.0
191.14243	925.0
192.14651	201.0
193.09976	300.0
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194.10889	230.0
195.11703	1070.0
196.1227	424.0
197.09486	190.0
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198.13847	321.0
199.1109	477.0
199.14664	466.0
200.11629	241.0
200.14841	129.0
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207.11752	849.0
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210.13762	370.0
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471.32639	213.0
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492.3269	100.0
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505.3353	103.0
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520.35364	103.0
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556.26337	84.0
563.39484	90.0
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599.40894	6841.0
600.4126	3005.0
601.41693	624.0
603.38483	79.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RC
PEPMASS=599.409485
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.1405) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RC
SCANS=4085
ADDUCT=[M+H]+
EXACTMASS=598.402184863281
FORMULA=N/A
SPLASH=splash10-0apj-1940010000-1eb821bc5cd4567d87eb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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83.049	19677.6
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84.35889	2386.5
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91.05415	40156.1
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97.06469	40757.1
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107.049	4755.9
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113.09595	25446.7
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121.1011	81522.9
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125.09602	40134.9
127.1114	3215.5
128.062	20321.6
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599.35321	12160.1
599.40826	165094.1
599.49915	10525.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RD
PEPMASS=599.409461
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.1405; sirius atomic difference: 17C, 16H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RD
SCANS=4086
ADDUCT=[M+H]+
EXACTMASS=598.402161461388
FORMULA=N/A
SPLASH=splash10-060r-2940000000-39faf1d04068fd8d835d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.01849	22410.2
55.05492	124263.2
56.32027	9793.6
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63.72925	7929.5
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66.5994	12989.9
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67.05489	182732.1
69.0341	165623.8
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71.04963	29216.1
79.05476	166019.4
81.03391	12668.1
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85.06532	118233.7
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263.17908	63946.8
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277.15915	18851.9
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281.1897	123265.4
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285.18823	63104.9
286.19431	69965.6
287.20477	71049.1
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293.15485	14992.9
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303.17297	12646.7
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305.18951	14602.4
307.20511	24295.8
309.18518	16470.6
309.22101	15221.7
311.20078	32688.1
312.20953	62341.4
313.18982	11099.5
313.21927	19679.4
315.21127	14256.5
317.18954	14323.1
317.22888	16247.6
319.20621	21708.0
321.1825	11183.6
321.22083	13779.6
325.21738	16986.4
326.22397	15923.8
329.22409	13470.3
331.20331	20061.1
333.22028	14931.2
347.23743	21476.8
349.21655	38094.2
351.23206	16171.5
352.24106	26884.0
355.2413	13436.4
364.24164	58730.4
365.2467	27923.3
373.25247	35762.0
377.24817	28704.3
378.25323	14471.3
390.25058	12043.2
391.26306	43507.4
401.27316	13845.9
415.28226	21052.4
441.29773	24627.5
449.30215	19364.2
471.32928	12297.5
489.3364	30520.2
493.33322	22639.9
507.34695	440020.3
541.36859	9959.2
581.39923	35887.0
599.40887	366862.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RE
PEPMASS=599.410051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.1411) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RE
SCANS=4087
ADDUCT=[M+H]+
EXACTMASS=598.40275066
FORMULA=N/A
SPLASH=splash10-0a4j-0940000000-e4f681b787a0b3efac94
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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325.19864	79.0
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345.21982	80.0
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361.25919	78.0
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443.29987	161.0
473.30228	169.0
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529.24463	146.0
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552.27155	150.0
563.38513	132.0
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597.30249	91.0
599.40741	567.0
600.41357	439.0
601.2608	314.0
601.41486	115.0
END IONS

BEGIN IONS
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PEPMASS=599.409937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.1409; sirius atomic difference: 17C, 16H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RF
SCANS=4088
ADDUCT=[M+H]+
EXACTMASS=598.402636523438
FORMULA=N/A
SPLASH=splash10-052b-2930000000-6f18d58acf1a4dbb22fd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.07508	15.2
56.05742	349.0
57.0325	341.0
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59.04923	208.9
60.04382	194.1
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67.05443	896.9
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68.05775	232.0
69.03368	806.7
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70.07315	74.5
70.57757	186.5
71.08395	333.3
71.30236	22.5
72.08958	28.3
73.02754	170.6
77.03941	547.4
77.08765	34.8
79.05413	1411.6
79.09279	13.1
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81.3881	39.2
82.06322	152.7
83.04852	531.3
83.06771	72.0
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85.03182	31.3
85.06496	427.5
85.09959	87.6
85.32922	18.8
86.09657	187.9
87.04448	411.4
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91.05396	1556.2
91.39006	63.9
92.05865	96.2
93.0695	4249.8
93.10778	12.1
93.22896	19.1
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96.0885	220.3
96.24203	17.2
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97.09904	61.0
97.75474	44.1
98.06771	117.7
98.98532	62.7
99.07851	6.1
104.0608	260.2
105.06957	3451.7
105.11025	10.1
105.27043	55.1
106.07066	121.1
107.04939	143.1
107.0853	2907.6
107.13259	5.0
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108.08666	166.3
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109.10128	2653.2
110.01944	158.3
110.06943	29.0
110.1021	109.3
111.07911	718.8
112.08384	93.1
113.09579	7390.4
113.57466	26.0
114.09734	620.6
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116.03187	60.6
117.06979	643.3
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119.15234	38.1
120.08836	953.2
120.11076	28.1
121.06528	814.0
121.10118	2079.0
122.10326	257.9
122.12639	8.1
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123.11546	282.6
124.11903	49.2
127.05885	48.1
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127.11055	168.3
128.06209	661.1
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129.90302	47.1
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131.08527	2347.1
131.13548	5.1
132.05876	89.1
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133.06384	615.6
133.10028	1984.9
133.15097	8.0
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135.07986	1735.4
135.11613	968.0
135.15535	51.7
135.2402	15.0
136.08305	962.1
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137.05862	112.5
137.09601	557.2
140.11305	90.3
141.06955	645.4
142.07733	612.0
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143.08514	2870.7
144.05676	67.2
144.09206	648.7
145.06372	172.6
145.10133	3028.7
146.07306	25.0
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146.98061	94.5
147.0797	5964.8
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147.31888	18.0
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147.43661	23.6
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148.11642	40.4
149.09598	844.0
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153.06808	201.8
153.12662	483.4
154.075	563.4
155.0851	705.4
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157.10051	3534.4
157.1599	6.4
157.62411	14.1
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159.11539	2382.9
159.15041	64.0
159.18549	12.1
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160.08641	1082.4
160.11827	121.6
161.09637	1449.9
161.13324	416.8
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162.13812	126.6
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165.0704	58.8
165.09198	176.3
165.1167	53.2
167.08569	466.2
167.10551	132.6
168.09174	402.7
169.10117	1169.7
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171.07936	329.7
171.11644	2227.3
171.40247	24.2
172.08911	261.1
172.12247	578.1
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176.4162	33.8
176.48068	132.5
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178.07733	63.8
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182.10852	607.9
183.08176	81.3
183.11546	1324.0
183.38817	50.3
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184.12411	625.3
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187.1086	247.0
187.14577	188.5
188.11481	255.0
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189.12688	329.8
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190.16962	11.1
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191.14392	674.3
191.3551	31.4
191.53302	29.9
192.10825	241.5
192.41409	27.5
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193.75162	27.1
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195.73048	7.1
196.08681	67.8
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257.15475	69.7
258.10953	12.1
258.13971	667.9
258.96442	16.2
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259.44556	21.1
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276.15045	150.5
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283.15076	89.2
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328.21896	27.5
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340.18216	124.1
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341.22034	59.3
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344.211	194.3
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356.29755	59.4
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362.17264	10.7
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363.31659	5.0
365.22751	78.9
367.24057	133.4
368.25635	85.0
369.2088	79.7
369.241	156.3
371.23209	115.1
372.24152	24.9
374.37476	36.4
377.24533	96.7
379.24496	32.1
381.2244	81.7
383.23932	45.9
385.20322	42.5
387.22543	116.4
387.25177	69.0
388.35358	10.0
395.17651	43.2
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399.23633	126.3
401.237	29.0
402.28879	59.1
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412.26767	67.7
413.70862	33.0
414.3674	138.1
417.25769	118.1
419.31354	21.1
420.41385	163.3
429.29144	58.3
430.28043	65.0
431.24344	32.9
438.45267	64.5
441.34644	48.8
444.19049	73.0
444.22739	61.2
448.22769	70.2
451.11481	56.4
465.33096	20.1
466.32196	136.9
467.19785	152.6
468.19022	77.4
468.35678	54.1
471.22046	336.6
477.31592	79.0
481.35135	38.0
482.20511	107.0
483.18161	144.2
485.18869	165.5
486.31131	29.2
497.19351	179.5
498.17709	104.6
498.20816	322.1
499.21671	269.0
506.41614	28.3
518.22229	183.8
519.23761	77.6
524.34796	220.1
527.21069	201.4
543.20532	73.8
565.39984	49.1
573.14789	118.4
582.18042	76.2
582.44769	161.1
584.45483	27.2
585.32916	33.4
589.31219	21.6
599.3855	118.5
600.29596	182.8
600.36389	174.0
600.42194	237.2
600.45703	289.4
600.51703	14.1
601.17297	69.8
601.40198	91.9
601.4389	63.6
602.3465	169.6
602.41718	76.2
602.47052	149.2
603.315	84.9
603.46704	56.0
924.6275	13.4
1307.02991	36.7
1964.16431	22.0
2030.65588	42.1
2089.52441	33.1
2410.67065	164.1
2475.89429	6.6
2496.43506	35.1
2541.21753	17.7
2703.18457	36.2
2813.13794	66.1
2977.43726	17.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RG
PEPMASS=599.410148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=36.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.1411; sirius atomic difference: 17C, 16H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RG
SCANS=4089
ADDUCT=[M+H]+
EXACTMASS=598.40284783
FORMULA=N/A
SPLASH=splash10-05gi-0961000000-1ae760d3d5e79ecb88c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.0691	180.0
85.06259	94.0
91.05398	274.0
93.06948	721.0
95.04947	372.0
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96.05187	105.0
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107.08433	796.0
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109.1005	750.0
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111.08042	162.0
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115.05319	84.0
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123.08031	299.0
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125.09443	172.0
128.06209	123.0
129.07079	305.0
130.07664	223.0
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133.06311	107.0
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134.1059	132.0
135.08083	660.0
135.11755	1010.0
136.08537	109.0
136.12523	83.0
137.06017	154.0
137.09572	1265.0
138.09908	98.0
139.07625	284.0
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141.05487	901.0
142.07756	380.0
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144.09322	294.0
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145.10193	1731.0
146.10605	119.0
147.08061	924.0
147.11659	600.0
148.08383	112.0
148.11983	138.0
149.09622	550.0
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150.10237	78.0
151.07552	857.0
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155.08609	441.0
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156.09389	301.0
157.1011	2058.0
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159.08165	450.0
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192.09331	92.0
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195.1176	1117.0
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441.28809	120.0
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471.32449	90.0
485.22879	209.0
487.3168	119.0
489.33633	1035.0
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491.33347	89.0
505.34903	112.0
507.34671	285.0
545.37689	85.0
563.39386	205.0
564.39032	203.0
581.39996	850.0
582.401	535.0
599.41199	561.0
600.4176	392.0
601.41809	142.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RH
PEPMASS=599.410217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.1412) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RH
SCANS=4090
ADDUCT=[M+H]+
EXACTMASS=598.402917285156
FORMULA=N/A
SPLASH=splash10-0aos-1940000000-8bd8726b1bd3f917d53c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05421	21247.0
55.0546	43588.3
55.05499	55556.5
55.05538	47701.8
55.05577	26588.2
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56.20017	33694.9
56.20057	41864.6
56.20097	35866.1
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57.06978	47373.8
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57.07059	97300.9
57.07101	81679.4
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57.07182	18202.6
65.19783	26481.2
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65.19883	37807.7
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67.05315	21669.6
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67.05419	213580.0
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67.05523	273697.0
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69.03237	21010.1
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69.03345	173542.5
69.034	243647.1
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69.03563	49747.0
69.03618	17718.7
69.06847	16145.0
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69.07227	39963.4
69.07282	3776.2
69.91461	25940.8
69.91516	39074.7
69.91572	41497.9
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71.0478	17919.8
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71.05064	132559.9
71.05121	68291.3
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79.05286	45645.3
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79.05553	194587.7
79.0562	106210.3
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81.0676	19013.8
81.06829	86362.9
81.06898	290835.0
81.06967	529813.8
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81.07175	378375.7
81.07244	146981.7
81.07314	33508.3
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83.04726	31209.9
83.04798	126822.6
83.0487	246288.5
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83.05085	209794.2
83.05157	94042.4
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83.08388	48382.2
83.08459	167660.2
83.08531	294251.3
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83.08675	300779.4
83.08747	175666.1
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85.06551	286363.9
85.06626	206991.6
85.067	112024.6
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85.06849	3864.3
86.20126	19137.0
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86.20278	46093.8
86.20354	42409.7
86.2043	27239.1
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87.04324	53664.1
87.04401	117221.1
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87.04555	86453.2
87.04632	39742.4
87.04709	15221.7
91.05189	17816.7
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267.20468	43833.2
267.2088	49975.7
267.21295	45517.1
267.2171	30736.3
268.16849	15587.8
268.17267	41035.6
268.17682	72118.2
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268.18515	101976.4
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268.19348	21876.3
269.17551	15803.7
269.17969	73566.5
269.18387	171238.3
269.18805	277435.1
269.19226	302809.8
269.19644	206016.1
269.20062	107298.6
269.20483	25268.9
270.18347	21438.9
270.18768	55710.7
270.19189	112579.4
270.19611	164428.8
270.20032	139434.8
270.20453	80254.0
270.20874	24943.8
271.15924	20746.5
271.16348	62669.9
271.16772	102766.9
271.17194	110858.8
271.17618	83228.4
271.18042	43932.7
271.18466	18693.1
273.1524	15445.1
273.15668	84009.4
273.16095	113838.1
273.16525	87106.6
273.16953	31030.9
273.1738	8337.8
273.1781	41812.2
273.18237	150346.4
273.18665	169639.0
273.19095	105251.8
273.19522	46075.4
274.18307	15346.8
274.18738	43316.8
274.19168	64294.0
274.19598	61872.1
274.20029	39695.9
275.1676	27514.0
275.17194	61338.0
275.17627	133630.4
275.1806	124990.6
275.18494	73641.5
275.18927	24232.8
277.14838	24334.4
277.15277	52236.6
277.15714	72355.0
277.1615	73083.8
277.16589	56495.5
277.17026	34491.5
277.17902	15077.5
277.18341	31151.6
277.18777	66106.6
277.19214	112250.5
277.19653	131243.1
277.2009	93868.3
277.20529	44636.7
277.20966	21073.1
279.15939	10449.3
279.16382	31541.7
279.16824	87900.7
279.17267	143816.8
279.17709	154306.1
279.18152	99368.6
279.18594	47586.1
279.19037	5732.9
281.17538	20575.4
281.17984	80688.4
281.18433	168767.2
281.18878	262154.5
281.19327	260538.4
281.19775	165608.1
281.20221	75677.1
281.2067	14151.9
282.18344	20301.8
282.18796	46703.7
282.19244	69121.4
282.19693	73045.3
282.20145	55890.2
282.20593	29492.1
283.16171	20274.2
283.16623	50340.0
283.17075	71891.7
283.17529	71753.1
283.17981	52276.4
283.18433	31202.3
283.19336	29101.8
283.19788	80182.8
283.20239	136999.6
283.20691	143868.0
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283.21597	42796.7
283.22049	13152.8
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286.17773	7753.7
286.18234	33841.1
286.18692	104013.9
286.19153	143299.3
286.19611	116839.9
286.20071	66328.5
286.20529	21133.0
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287.19073	31373.0
287.19534	101021.3
287.19995	143896.3
287.20456	117192.0
287.2092	64398.7
287.21381	23400.2
289.15356	27845.8
289.15823	41658.8
289.1629	48472.4
289.16757	43861.7
289.17224	31568.2
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289.18155	28195.8
289.18622	96730.2
289.19089	166832.3
289.19556	217376.4
289.20023	172689.9
289.2049	101130.1
289.20956	36956.5
289.21423	14641.0
291.16019	21078.3
291.16489	50685.4
291.16962	80161.9
291.17432	91442.7
291.17905	77094.8
291.18375	47061.7
291.18848	19711.7
293.17822	26724.2
293.18298	63875.3
293.18774	94952.9
293.1925	96886.4
293.19727	68281.4
293.20203	30693.9
295.18854	7191.0
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295.19815	87065.8
295.20297	136266.5
295.20779	141601.0
295.21259	90850.7
295.21741	38003.6
295.22223	13070.5
297.17093	13204.2
297.17578	48058.9
297.18063	86934.3
297.18549	100406.3
297.19037	78980.8
297.19522	41388.5
297.20007	13832.9
299.18805	22591.2
299.19296	114806.3
299.19788	184208.1
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299.2077	119243.9
299.21262	47687.0
301.18118	16986.0
301.18613	46522.8
301.1911	74744.4
301.19604	77858.0
301.20102	52351.7
301.20596	18523.1
307.19467	18774.2
307.1998	41952.3
307.2049	56623.3
307.20999	50094.1
307.21512	26604.1
309.17563	33374.3
309.18079	55070.0
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309.1911	47585.8
309.19626	24167.9
311.18622	22027.7
311.19144	57321.8
311.19662	93596.1
311.20184	105986.8
311.20706	84173.0
311.21225	44710.8
311.21747	15112.3
316.48096	27339.6
316.4863	47333.4
316.49164	53950.9
316.49698	41994.0
316.50232	20564.1
319.18991	18251.3
319.19531	48103.2
319.20071	79471.1
319.20615	90596.8
319.21155	72730.7
319.21695	39105.5
321.21173	36030.7
321.21719	61336.5
321.22266	70093.2
321.22812	56061.4
321.23358	30332.6
329.21646	40372.9
329.22214	70345.5
329.22778	80638.5
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333.20743	20216.4
333.2132	48996.1
333.21896	69685.8
333.22473	66526.3
333.2305	43075.6
333.23627	16326.9
334.21359	28785.5
334.21939	51060.3
334.22519	65676.7
334.23099	63897.4
334.23679	46990.7
334.24258	25068.8
335.22433	23627.3
335.23016	51089.2
335.23599	65176.4
335.24182	55845.5
335.24765	31426.7
341.21289	20581.4
341.21887	45930.4
341.22485	61644.2
341.2308	55064.6
341.23679	31664.9
345.20551	24409.3
345.21161	53525.1
345.21768	77522.1
345.22379	78576.2
345.22986	54341.6
345.23593	22562.7
347.22202	27494.7
347.22818	59374.5
347.23431	119642.2
347.24045	116794.9
347.24658	57177.9
347.25272	26285.0
348.23074	24720.8
348.23691	49938.9
348.24307	65271.1
348.24924	58923.4
348.2554	36032.0
360.23184	39009.2
360.23834	68919.0
360.24484	78244.2
360.25131	58618.1
360.25781	26127.5
365.22549	19004.2
365.23212	73866.9
365.23874	151642.1
365.24536	233709.6
365.25198	228271.1
365.25861	144446.0
365.26523	68005.4
365.27185	16034.3
383.23038	7711.0
383.23749	46847.3
383.2446	131327.2
383.25171	220675.1
383.25885	260872.6
383.26596	186594.4
383.27307	99905.6
383.28018	29792.3
383.28732	14079.7
451.62689	27762.1
451.63602	42222.7
451.64511	47889.4
451.65421	41712.4
451.66333	27012.8
567.35413	23563.5
567.36694	55804.9
567.37976	79863.5
567.39258	79485.1
567.4054	56421.2
567.41821	28087.8
585.35931	22861.6
585.37274	50334.8
585.38617	72603.2
585.3996	75357.1
585.41302	58334.9
585.42651	34049.3
600.36548	12989.8
600.37946	36556.3
600.39343	97557.9
600.40735	164729.1
600.42133	188755.8
600.4353	128439.1
600.44922	63153.5
600.4632	10185.9
601.38544	33576.7
601.39941	68189.4
601.41339	91590.5
601.42743	84670.8
601.44141	51648.6
601.45538	18486.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RI
PEPMASS=599.410684
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 172.1417; sirius atomic difference: 17C, 16H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RI
SCANS=4091
ADDUCT=[M+H]+
EXACTMASS=598.403384024586
FORMULA=N/A
SPLASH=splash10-05nk-3930000000-f5040e7d82d982604198
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.02369	47.2
55.05442	814.0
55.07763	7.1
55.11906	69.0
56.05725	180.4
57.03307	479.3
57.06969	945.9
58.07284	241.6
59.04833	320.2
59.44838	33.4
60.04408	168.3
64.97702	128.3
67.05361	825.1
67.09189	5.0
68.0582	100.0
69.03339	494.1
69.0696	261.5
70.07143	233.0
71.04819	164.2
71.08361	258.2
73.06419	355.9
78.04686	69.6
79.05338	937.8
79.07147	20.0
80.05602	291.1
81.03316	58.1
81.06869	936.2
81.09587	19.0
82.07207	123.2
83.01021	129.6
83.04797	72.3
83.08597	176.5
83.63454	27.1
84.08682	83.0
85.065	138.8
85.09985	211.1
87.04243	69.9
89.06029	237.9
91.05289	221.9
91.08025	5.2
93.0691	1008.4
95.01151	106.1
95.04833	561.7
95.08469	1583.1
96.07918	143.7
96.08878	153.0
97.05101	124.3
97.06432	781.1
97.10116	345.7
98.1026	143.9
99.0784	283.2
99.20307	47.2
101.05977	255.7
103.05509	121.8
104.10635	108.8
105.06893	567.0
106.07088	104.8
107.06774	221.1
107.08523	474.3
108.0879	189.0
109.06332	345.2
109.10049	2804.5
109.13177	16.1
110.10244	220.4
111.07885	515.5
111.09992	24.1
113.0595	34.0
113.09548	1206.6
114.10017	472.0
115.35575	29.3
116.0536	248.2
119.08518	2901.8
119.13148	10.1
120.08839	799.6
120.91124	27.6
121.06599	141.8
121.10042	1436.0
121.22095	40.0
121.25921	28.1
122.06968	327.9
123.04353	19.3
123.07473	271.0
123.1169	276.0
124.0477	146.1
124.11913	202.0
125.05835	228.8
125.09425	133.3
125.13187	226.9
128.06371	10.2
129.06931	261.0
129.09343	48.5
131.08456	1086.0
133.06422	724.1
133.10016	1134.7
134.10355	167.4
135.04243	166.4
135.05576	21.5
135.08008	901.3
135.11664	522.4
135.16342	5.1
136.08191	137.1
137.0612	273.4
137.09457	1731.9
138.09712	139.6
139.11133	108.4
139.42642	19.2
140.11301	114.1
142.07727	207.0
143.04649	158.2
143.0856	1257.3
145.10086	472.9
146.06949	115.7
147.07982	1477.2
147.11548	414.6
148.0831	223.5
149.08508	261.7
149.13013	155.5
151.07433	254.0
151.11066	536.8
151.83632	6.0
153.09052	157.2
154.09404	239.7
155.084	196.1
155.10547	444.6
155.25159	9.6
156.0947	576.2
157.10149	611.0
158.07024	218.5
158.10004	19.1
158.12163	20.4
159.08046	253.1
159.11557	930.0
160.08694	271.4
160.11894	218.4
161.09557	341.8
161.13182	256.1
162.10188	260.0
163.07396	146.4
163.11153	198.1
163.14818	100.9
165.0688	55.9
165.12444	170.3
166.09361	228.2
167.08525	18.0
167.10802	106.7
168.08949	99.7
169.10037	521.2
169.48344	29.3
170.02222	32.0
170.10654	106.4
171.07999	42.0
171.11577	1016.3
172.08479	60.5
172.12294	258.5
172.59193	17.2
173.09486	222.4
173.13295	957.2
173.41008	41.8
174.06619	193.5
174.09935	272.5
174.1373	185.1
175.14505	252.4
178.12227	246.1
178.61032	19.7
179.08319	157.2
179.10669	92.1
180.09462	146.2
180.14656	54.9
182.10565	251.0
183.11595	828.8
184.12344	335.3
185.13084	234.1
186.13774	256.0
187.11278	85.2
187.14537	275.8
189.07382	44.0
189.09123	56.0
189.12639	44.6
189.1606	137.8
190.09328	152.1
190.16841	111.6
191.14127	317.0
191.26378	13.0
192.0954	87.2
193.08931	82.2
194.10771	596.7
194.15407	10.7
195.0795	125.8
195.11586	313.4
196.12657	337.2
197.1321	582.3
198.14011	83.8
199.11369	105.3
199.14783	295.4
200.15321	202.1
201.15903	182.1
202.12596	35.3
203.10149	105.1
205.08176	123.7
205.10605	26.0
205.1974	157.7
206.10892	394.8
207.1161	287.5
208.12682	13.7
208.16862	240.2
208.34435	20.2
209.13049	784.7
210.13303	214.2
211.11227	305.6
211.14761	296.8
213.12593	107.2
213.16429	126.6
215.1438	255.9
215.17725	218.2
216.11632	171.7
216.14964	104.1
217.15201	190.4
220.12378	116.4
220.14317	142.6
221.1311	226.2
221.15132	217.1
222.1329	181.5
222.15414	208.5
223.11205	55.4
223.14426	54.3
224.15154	50.0
225.12546	177.0
225.16501	112.6
226.16516	92.3
226.3732	15.4
227.1422	224.6
228.09973	52.1
231.11578	175.1
231.13895	193.2
232.12732	152.7
232.14635	271.0
233.13167	370.2
233.15211	501.4
233.66281	22.4
233.70441	10.1
234.1356	237.5
235.14674	61.7
236.15497	187.1
237.16586	334.1
239.13983	289.9
239.17566	200.4
239.235	9.0
240.1434	94.0
241.11978	90.6
245.13179	298.0
245.2067	237.3
246.13808	140.2
247.14755	284.7
249.16183	179.8
250.17395	282.2
251.10312	62.2
251.17809	30.0
251.39301	14.0
253.0672	129.2
253.15192	198.1
253.35831	54.0
255.17348	111.4
256.14062	98.6
258.19257	173.8
259.11145	230.9
259.14429	101.0
260.11758	186.2
260.15549	408.7
261.16354	316.8
261.48694	60.0
263.14313	198.8
263.18039	344.0
264.15735	172.4
264.18494	123.3
265.12628	42.0
265.15268	118.8
269.18948	218.3
270.14008	117.7
272.15207	39.1
273.16296	195.1
274.13443	27.1
274.16794	37.8
275.14697	117.0
275.18027	178.4
277.16617	36.7
277.19461	309.1
278.17075	107.6
279.20575	138.6
279.8183	13.1
281.18719	158.0
283.20084	101.8
286.13333	75.1
287.17288	109.0
288.18689	42.3
289.19232	27.4
292.17722	95.4
293.19272	79.0
295.1965	187.2
299.15387	60.9
299.17618	271.8
300.19077	95.6
301.15988	32.4
301.19211	126.7
302.20078	40.1
303.17145	107.0
303.20355	224.7
303.22726	171.5
309.17892	66.2
309.21838	57.6
311.20715	50.2
313.19321	126.7
313.29941	204.3
315.17276	328.8
315.21152	98.2
317.25827	142.1
319.16916	103.7
319.20096	159.6
321.18851	90.2
323.23276	159.1
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325.15665	58.2
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330.17264	37.2
332.20651	98.1
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338.21811	134.5
340.18344	52.4
342.19241	22.8
343.20239	34.2
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351.27548	85.0
357.22122	211.8
363.22415	91.9
366.25677	22.1
373.2193	135.0
374.30121	75.0
375.26584	72.1
375.30383	114.0
377.25616	102.1
386.21927	137.6
389.32047	13.0
394.23456	76.5
395.23209	118.0
396.28091	98.7
397.29514	132.1
401.29279	42.1
412.94339	54.3
415.24158	141.8
419.30527	33.1
427.28827	13.9
428.30182	18.9
429.28159	57.1
430.28333	51.8
443.28104	68.0
445.31439	182.3
447.31589	35.0
450.29001	47.2
452.28314	95.0
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457.263	22.5
465.12439	131.0
477.29672	123.5
483.3252	234.4
508.34946	96.1
512.19623	103.0
523.35962	69.5
535.01788	183.2
535.06512	10.0
544.35413	62.2
554.37366	45.0
561.26361	19.5
571.2262	174.5
573.32507	50.8
581.19183	23.5
584.4126	77.1
584.45123	20.3
599.36816	96.7
599.40973	74.3
599.4433	257.2
600.44934	286.2
601.23767	36.7
602.23895	26.3
602.38336	97.0
602.48914	109.4
602.92938	41.2
603.32556	63.2
1213.6698	38.7
1337.76172	27.8
2251.44019	44.1
2576.14331	96.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RJ
PEPMASS=600.40802
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0082
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.139; sirius atomic difference: 15C, 15H, 3N, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RJ
SCANS=4092
ADDUCT=[M+H]+
EXACTMASS=599.40072002
FORMULA=N/A
SPLASH=splash10-0l6s-0982000000-b80c1b37089896480fbb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RK
PEPMASS=600.408386
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0082
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.1394; sirius atomic difference: 15C, 15H, 3N, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RK
SCANS=4093
ADDUCT=[M+H]+
EXACTMASS=599.40108623
FORMULA=N/A
SPLASH=splash10-0zmi-0983000000-d6b7e7a20efca85ccaba
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RM
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CHARGE=1
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0083
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.1437; sirius atomic difference: 15C, 15H, 3N, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RM
SCANS=4095
ADDUCT=[M+H]+
EXACTMASS=599.40535869
FORMULA=N/A
SPLASH=splash10-0fk9-0972000000-b6466aaf817ed8470112
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RN
PEPMASS=600.410889
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0082
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.1419) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RN
SCANS=4096
ADDUCT=[M+H]+
EXACTMASS=599.40358867
FORMULA=N/A
SPLASH=splash10-0uk9-0982000000-9d7d4878cd9cf683b9b6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0082
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RO
SCANS=4097
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EXACTMASS=599.40352764
FORMULA=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RP
PEPMASS=600.414157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RP
SCANS=4098
ADDUCT=[M+H]+
EXACTMASS=599.406857006048
FORMULA=N/A
SPLASH=splash10-06di-1961000000-4991b1f45a83bfa26771
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Agilent
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IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RQ
PEPMASS=600.414373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RQ
SCANS=4099
ADDUCT=[M+H]+
EXACTMASS=599.4070729622911
FORMULA=N/A
SPLASH=splash10-0592-0930000000-95785107e01b983c88fd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.26026	47.9
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107.14202	11.3
107.5098	20.4
109.06751	75.4
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120.88892	14.1
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121.14893	16.1
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125.25696	11.9
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132.09193	167.6
132.12961	16.5
132.15175	7.0
133.09785	166.1
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223.14456	49.7
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231.73009	9.8
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236.15077	63.2
237.2641	17.0
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244.1227	67.2
245.12762	116.8
245.20987	9.0
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249.16063	91.0
250.21609	9.0
251.17802	23.8
252.18588	57.5
255.17619	362.1
255.26161	9.1
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262.13339	95.8
263.17599	73.0
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265.15918	34.5
269.15347	108.6
271.14291	24.4
274.57443	18.9
277.19543	31.1
281.18799	134.1
283.20633	136.3
283.66321	59.3
286.18802	34.6
287.1958	70.2
288.05161	30.7
290.19284	28.0
293.18845	32.0
295.19662	127.3
296.17523	118.1
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299.20175	13.0
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301.19177	23.0
303.20615	21.0
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305.96991	27.2
310.18832	15.4
313.21289	12.7
314.19949	6.1
315.95377	47.3
319.20291	82.9
325.21594	149.9
345.21826	9.0
352.94272	42.1
355.89752	11.0
365.24704	49.0
374.12982	27.4
374.9827	26.1
387.88977	10.5
411.27252	50.7
415.29434	57.8
415.71918	11.0
431.29025	41.6
431.35211	5.1
447.28644	71.6
465.75284	21.5
472.75629	9.0
503.34775	60.2
507.34134	62.1
521.37653	102.9
527.55902	14.1
527.87109	8.3
553.15302	6.0
567.36377	75.9
640.65265	34.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RR
PEPMASS=600.414373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.1454) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RR
SCANS=4100
ADDUCT=[M+H]+
EXACTMASS=599.4070729622911
FORMULA=N/A
SPLASH=splash10-053r-1940000000-07865f9ac4b6d38e3795
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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57.06929	197.3
57.11261	5.1
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65.06101	19.1
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69.04908	41.2
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76.41187	15.5
78.55734	43.5
81.06905	102.6
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91.03667	98.0
91.05308	17.4
92.06077	74.4
93.05593	17.2
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93.25602	50.7
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95.29854	14.5
96.05527	25.1
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97.22081	8.3
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107.33277	30.3
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113.59035	18.4
117.06611	65.1
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119.08258	124.2
119.27952	13.1
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121.10063	314.1
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123.07743	239.3
125.09605	225.1
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129.06946	180.0
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131.0815	33.3
132.09235	219.2
132.13905	12.2
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133.1003	469.1
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135.54962	6.1
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137.09465	154.6
141.0712	125.2
143.08463	132.7
144.08954	176.3
144.15572	5.0
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146.14906	6.1
147.07784	69.1
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149.59534	20.2
153.59163	33.2
155.0881	10.0
156.08913	35.5
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157.19273	11.5
157.81883	17.4
158.02902	10.3
158.10896	148.1
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159.06183	5.2
159.11629	307.5
159.27826	27.2
161.09352	191.3
161.1272	18.1
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164.15871	9.6
166.13361	58.6
167.0815	160.5
167.15912	10.1
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169.17648	11.0
170.10645	68.3
171.07794	28.7
171.1116	94.9
173.0918	36.4
173.13393	178.5
173.4765	10.1
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173.57747	17.1
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181.15497	19.5
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184.086	105.4
184.11951	151.4
184.16408	11.3
185.13329	206.1
185.18654	7.1
185.21021	6.1
187.11031	89.3
187.15076	84.6
187.19398	7.2
190.13223	163.4
191.13937	43.1
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194.10764	272.5
194.19212	8.1
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197.13084	18.8
199.11072	70.9
199.14566	205.8
199.59381	28.1
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203.19179	10.6
206.0107	13.1
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209.15944	11.2
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213.12517	171.6
217.15843	68.2
219.64677	15.6
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222.13396	31.3
224.15312	193.8
224.19699	17.2
225.66429	13.0
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227.57126	29.0
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261.18018	102.5
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277.2326	13.1
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278.24817	9.2
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281.18716	82.1
285.18396	45.8
286.19122	13.6
289.19455	147.5
290.19556	92.8
299.4119	20.1
301.19064	75.4
301.21573	38.1
305.22757	19.2
309.18069	32.2
309.72427	6.1
312.21222	9.6
313.21286	46.5
318.18915	86.5
318.29608	7.0
319.20355	104.1
319.25909	8.1
337.2468	53.0
344.21112	30.0
349.25314	94.5
349.53729	23.4
351.12027	42.9
366.23718	53.0
423.51013	13.2
426.28223	61.0
437.28055	110.6
437.30618	56.3
447.37866	36.8
465.29868	14.0
474.85028	12.0
493.29865	75.2
493.34625	8.0
501.10797	14.4
504.15622	22.2
504.6091	59.4
516.49835	45.2
567.37189	100.2
582.90875	46.2
592.05554	82.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RS
PEPMASS=600.416138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RS
SCANS=4101
ADDUCT=[M+H]+
EXACTMASS=599.408837695313
FORMULA=N/A
SPLASH=splash10-0avi-1940000000-e4f87c9749f6900889f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.03944	15516.1
55.01867	22206.2
55.05492	127660.1
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80.06272	13491.9
81.03416	12152.7
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83.04963	152495.1
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84.08969	8878.6
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136.08643	17051.2
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137.09604	173505.7
137.1317	9287.0
138.09956	11302.5
139.07532	64750.1
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141.07042	27889.4
142.0777	94424.4
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146.07297	14551.4
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170.10873	123642.6
171.08127	40731.0
171.11678	482577.5
172.08813	19683.1
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338.21753	10262.5
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345.22192	13515.9
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349.216	16763.2
350.22375	8998.4
351.23184	22627.6
352.23941	492188.9
353.2478	8050.2
359.23816	13308.3
363.22925	9873.1
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366.24783	9717.2
377.24731	30733.0
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383.25909	18574.7
387.26675	11105.9
391.26178	16191.6
417.27588	10496.9
419.2879	9808.4
420.30173	13164.5
421.27533	13108.6
437.30255	8846.8
439.28461	10481.7
487.32043	42803.3
502.34372	27235.2
503.35281	59942.6
505.33258	44736.6
507.34491	35822.7
508.35031	51550.7
520.35315	78025.6
567.38275	15203.2
582.40253	15015.9
583.40894	8294.0
585.3927	24545.2
600.41144	93343.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RT
PEPMASS=600.414673
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0083
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.1457) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RT
SCANS=4102
ADDUCT=[M+H]+
EXACTMASS=599.40737285
FORMULA=N/A
SPLASH=splash10-0kmi-0983000000-a81da242f2fd434e442c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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603.40973	160.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RU
PEPMASS=600.414992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.146; sirius atomic difference: 15C, 15H, 3N, -4O; buddy atomic difference: 15C, 15H, 3N, -4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RU
SCANS=4103
ADDUCT=[M+H]+
EXACTMASS=599.4076917174721
FORMULA=N/A
SPLASH=splash10-0603-1951000000-0c98f39ec949ade24da8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
57.07083	420.1
57.11025	13.0
69.06954	285.0
69.11533	8.1
69.65041	38.0
75.18174	28.5
77.97556	118.4
81.06898	68.6
81.33136	13.0
83.04739	178.4
83.08574	41.0
83.23489	38.1
85.06104	20.2
87.6236	12.0
93.06981	363.1
93.12596	5.3
93.95786	5.0
95.08424	64.2
95.25842	59.5
95.4278	25.1
95.78489	35.7
97.06402	114.2
98.03021	232.0
98.05667	26.0
98.0736	15.1
99.25237	15.5
105.0687	543.3
105.11188	14.2
105.24946	10.5
107.08424	226.5
107.14524	8.1
107.36527	11.5
109.0622	154.9
109.12486	6.0
111.07856	188.7
111.13969	7.6
118.71151	5.6
119.0848	418.5
120.09244	133.0
121.10028	112.5
121.49486	13.0
123.078	39.9
123.35353	7.0
125.0951	13.1
126.64154	18.8
129.06859	104.8
130.01085	20.4
131.08359	137.9
131.12529	9.0
131.16914	38.2
131.34732	20.5
131.44534	39.8
132.09311	154.6
133.06293	188.1
135.11676	172.3
135.37233	21.1
135.98398	22.8
137.05893	168.6
137.10948	8.1
143.08476	381.7
143.14725	8.1
144.09235	259.4
144.12422	30.4
144.15002	14.1
145.1003	429.9
145.15862	13.2
146.00905	43.5
146.10536	258.0
147.07909	196.4
147.11542	166.7
147.14412	26.4
153.06711	64.1
154.07346	241.3
154.12766	14.1
154.14925	16.4
154.30917	29.1
154.66385	10.0
155.08224	170.1
156.42679	37.0
156.6655	13.0
157.10069	256.5
157.14236	12.3
157.17557	6.0
157.86267	20.7
159.11652	147.1
159.41309	51.6
161.09419	181.8
163.11058	241.1
163.53448	18.6
163.9929	10.2
165.08939	664.7
165.16064	13.0
166.09309	141.9
166.13483	7.1
166.48109	44.7
167.10628	104.9
168.14249	121.3
169.10072	221.0
170.06557	25.9
170.10602	98.0
170.15105	10.1
171.09874	206.9
171.11668	635.2
171.17398	26.0
172.0858	146.5
172.12416	140.4
172.16347	12.1
173.09459	189.4
173.13417	7.5
174.34604	7.1
174.81805	10.0
175.11612	245.5
175.15031	276.3
175.22722	12.1
176.11615	80.9
176.50102	9.1
177.12578	112.3
179.10411	45.5
181.1185	78.9
183.11722	226.3
183.16043	10.1
184.12248	19.0
185.09776	94.2
185.13205	212.9
185.15924	28.0
185.20792	7.1
186.13768	123.3
187.52872	38.0
189.12613	61.9
190.13014	51.6
191.55319	29.0
194.10869	120.2
195.4845	13.6
195.67891	28.2
196.12241	47.0
196.62476	17.4
197.12982	323.4
197.20805	5.6
201.12483	43.0
202.13635	65.8
203.1411	308.0
203.22786	7.2
204.44591	25.6
205.47861	31.5
206.10129	116.1
207.11731	195.0
207.2162	5.0
207.28134	45.2
207.32076	7.2
208.14529	160.5
209.14784	27.4
209.24504	13.1
210.19328	46.5
213.12433	104.0
214.3858	36.1
215.19138	11.0
217.15715	63.4
219.1349	271.9
219.71782	21.2
220.14767	362.0
220.22833	22.9
221.15247	725.4
221.21664	14.3
221.61623	28.3
222.29187	22.9
223.11151	136.4
223.1454	202.4
223.20239	11.1
223.22658	6.0
223.49515	16.0
229.12077	188.9
229.15428	48.0
229.18448	11.3
229.21213	6.1
229.59935	34.4
231.17157	108.1
233.15161	155.4
233.25517	5.0
234.13303	54.1
234.15955	25.5
234.18092	13.2
235.16727	32.0
235.64694	38.3
236.15793	45.4
237.12453	29.2
237.15479	63.2
239.14119	6.4
241.16144	111.3
241.18764	94.1
243.13437	57.1
245.19069	68.1
246.0827	9.3
247.16414	61.0
247.95869	63.3
248.56131	25.6
249.16237	186.2
250.1644	52.5
250.92581	57.3
251.13959	136.4
251.235	6.0
253.1552	92.2
255.17041	319.5
255.25644	9.3
255.91219	9.1
259.14529	106.3
261.16388	63.6
261.2059	8.0
263.13916	37.2
263.17303	31.2
265.09558	12.2
266.20102	46.1
271.16479	55.5
272.4906	45.0
273.15521	52.1
275.17581	219.1
275.19965	124.5
277.18884	113.1
281.64822	19.8
283.16187	107.5
287.19409	24.1
289.18939	73.5
291.17126	32.0
295.20264	59.8
301.18637	78.0
303.19009	138.1
307.20135	116.4
309.18103	167.1
309.22043	40.4
311.19992	41.1
312.20657	58.1
317.1889	67.8
319.20486	44.7
325.21939	19.3
326.21774	225.4
326.26974	18.1
326.29919	9.0
330.63898	12.1
345.76825	9.1
352.24097	442.1
352.34235	10.2
352.65924	33.3
352.68048	14.1
355.19858	217.0
355.29306	8.1
358.94379	47.0
366.24393	85.5
367.20056	70.6
369.73727	19.1
371.23132	34.5
377.69589	20.0
384.22208	15.1
385.28949	11.0
387.25079	121.7
387.64655	9.2
391.2612	33.1
407.25644	43.0
418.28464	108.2
432.3002	68.2
446.04102	25.8
459.11487	29.7
461.29425	74.1
474.14984	102.2
491.31281	52.1
503.35178	52.4
503.40536	5.0
548.91614	53.6
567.37781	44.6
583.49774	11.0
624.45935	15.4
630.86786	6.2
685.61597	44.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RV
PEPMASS=600.416931
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.1479) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RV
SCANS=4104
ADDUCT=[M+H]+
EXACTMASS=599.409631152344
FORMULA=N/A
SPLASH=splash10-106r-1961000000-95d4426d0db913493986
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.03884	3438.3
79.05421	25526.1
80.0619	3946.1
81.06978	67751.6
83.04905	35216.0
83.08554	11555.7
85.06461	11380.0
87.04408	7229.2
89.05961	80513.9
91.05424	27022.0
93.06316	4710.3
93.06979	116596.8
93.07591	1569.2
93.07693	2434.5
95.04298	2950.2
95.04905	47335.0
95.08548	92804.8
95.59438	2231.3
96.05652	2574.8
97.0647	29294.9
99.08033	3439.4
105.06172	2343.0
105.06979	105104.0
106.07847	4779.4
107.04856	5709.2
107.07714	4303.0
107.08545	144233.2
107.09262	1764.3
107.09439	3152.4
108.0938	4275.2
109.06474	47046.7
109.1011	53539.4
111.04385	3964.1
111.08039	19422.7
113.09608	7075.5
117.0699	18042.4
119.04923	4543.4
119.08549	156407.5
120.09312	14036.7
121.06468	27301.5
121.10111	162635.8
121.10955	2195.5
122.07233	5705.6
122.10477	4875.3
123.04349	3136.3
123.08042	80962.2
123.09074	4098.4
123.11672	19809.8
125.05962	26639.6
125.09608	22603.4
128.06238	3469.9
129.06979	20425.7
130.07805	3754.8
131.08545	69220.6
132.09312	13130.0
133.06476	23573.8
133.08601	35586.0
133.10114	129554.8
134.07277	5506.8
134.1087	9031.3
135.0804	71058.5
135.11682	58475.5
136.08754	3803.9
137.05949	10200.1
137.09615	47863.6
138.10361	2367.1
139.07549	18981.6
139.11182	11306.3
141.07018	5216.2
142.07806	8224.4
143.07291	3498.4
143.08553	94042.8
144.09331	40757.8
145.06477	7009.9
145.10121	177188.2
146.07346	3328.5
146.1084	12466.2
147.08044	116183.4
147.11674	53520.1
148.08754	9034.5
148.12241	3054.6
149.09607	63749.2
149.13254	10696.9
150.1039	5634.5
151.07536	92917.8
151.08948	4140.8
151.11154	12391.8
152.08063	3939.8
153.09117	15139.1
154.07777	2811.1
155.08534	20021.7
155.10655	5866.8
156.09331	17747.2
157.07961	4317.8
157.10104	223284.0
157.12263	3782.3
158.10857	44578.2
159.08046	41880.1
159.1167	128448.5
159.13234	2958.0
160.08763	13468.7
160.12289	8500.4
161.08032	2536.7
161.09605	88548.3
161.1324	44737.1
162.10255	10082.3
163.07562	8732.8
163.09596	3538.5
163.11172	101578.2
165.09108	271783.0
165.12657	4717.3
166.09479	10527.4
167.08676	5519.0
167.1067	79160.5
167.14206	4212.9
169.10123	55332.7
170.09724	2364.0
170.1089	26148.2
171.08073	12442.3
171.09966	5235.4
171.11688	142828.7
171.13408	3480.2
172.08858	7358.3
172.12445	47458.5
173.09619	46485.4
173.13252	78874.6
174.10382	8708.8
174.13824	6101.7
175.11194	96699.1
175.14818	28366.8
176.11934	6981.3
177.09073	20373.6
177.11163	5090.3
177.12758	29992.0
178.09869	11268.8
179.08833	4338.2
179.10684	33671.1
179.1433	3834.7
180.0968	3216.2
180.11462	22630.6
181.08533	10270.7
181.10138	26858.8
181.12224	36714.0
182.1089	11868.5
183.07935	2584.1
183.11685	79335.0
184.12422	17069.4
185.09579	17151.7
185.13254	118794.4
186.10336	8422.2
186.13986	14679.5
187.11166	37624.9
187.1481	28511.8
188.11948	9369.9
189.09085	3775.5
189.12735	71628.1
189.16359	3236.2
190.13499	64185.1
191.10667	24144.4
191.14307	29369.2
193.10152	16328.5
193.12228	53885.7
194.10896	9675.2
195.11674	71949.2
195.138	18613.5
196.12379	14583.6
197.09612	13727.4
197.1324	85438.6
198.10352	11168.3
198.13931	14960.6
199.11153	35929.2
199.1478	40748.6
200.11963	5645.5
200.1552	5107.6
201.09242	2959.0
201.12729	40628.6
201.16391	7189.1
202.13492	5643.8
203.10753	7253.4
203.14307	188023.7
203.16528	5710.8
204.14836	6379.4
205.10225	4022.9
205.12216	13422.5
205.15721	4455.5
206.10844	6932.2
206.12878	3357.4
207.11665	45941.5
207.13809	87748.2
208.12396	15543.5
208.14578	24144.9
209.09773	5770.5
209.13248	68669.8
209.15379	16889.7
210.10522	3214.0
210.13991	18191.1
211.11185	22048.8
211.14809	60030.0
212.11943	13173.4
212.15471	7946.5
213.12744	46594.9
213.164	20223.2
214.13541	7097.2
215.10664	15964.9
215.1433	32619.4
216.15054	10436.8
217.12251	15323.4
217.15883	15629.7
218.13048	4194.6
218.16609	5143.4
219.11653	10490.5
219.13832	40842.4
220.125	10937.0
220.14699	6193.8
221.13266	38204.8
221.15381	353626.4
222.1398	8922.2
222.16034	4343.3
223.11136	10788.9
223.14835	55850.3
224.1188	3218.6
224.15497	7469.3
225.1272	35401.1
225.16385	39919.2
226.13412	5310.6
226.17061	4629.4
227.14337	22657.5
227.17929	10244.1
228.1492	4634.6
229.12257	16360.4
229.15894	21324.1
230.12959	9071.7
231.11609	4284.8
231.13826	16832.4
231.17567	5366.5
232.12273	4183.7
232.14644	5324.0
233.13219	13427.6
233.15379	115960.5
234.14003	6139.6
234.16063	47285.8
235.11061	3544.6
235.14804	42519.9
235.17229	5660.4
236.15477	12555.1
237.12572	12810.4
237.149	90732.7
238.13417	4207.6
238.17134	7483.0
239.14328	25651.2
239.17926	17431.7
240.14992	5877.2
241.12271	5240.4
241.15854	21724.4
243.13788	11822.6
243.17474	9098.3
245.13208	9214.5
245.15428	9659.7
245.1873	2693.4
246.13921	9548.7
246.16264	6210.0
247.12924	4300.1
247.14572	15154.7
247.16992	44047.0
248.14005	4746.4
248.15744	6474.6
249.12938	4389.6
249.1636	39970.5
250.15892	3667.5
250.17262	4846.6
251.14281	17294.3
251.17918	19063.6
252.14954	3572.1
252.18506	3565.9
253.15891	39132.2
253.19424	6489.8
254.16658	4340.9
255.14342	4779.9
255.17418	101980.6
255.19722	1782.8
256.18161	4479.3
257.15338	11746.8
257.18982	9736.6
259.14679	11250.7
259.16946	20931.8
260.1539	5757.0
261.16348	52476.6
261.19107	3782.8
262.1709	7030.0
263.14285	9993.4
263.1788	24679.2
264.15234	3642.4
264.18524	6177.8
265.15829	14881.7
265.19504	16438.6
266.16733	5024.2
267.17413	24109.3
268.18137	9245.6
269.15363	9336.1
269.18988	26559.2
270.19809	9287.9
271.16953	40516.5
272.17834	4769.9
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274.19305	29845.2
275.14658	4100.8
275.17874	13427.3
276.18716	6113.4
277.15808	10293.8
277.19501	18561.0
278.16599	5331.5
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279.20874	2249.9
280.18381	4937.3
281.15582	4910.4
281.19025	39009.9
282.19562	7390.1
283.1691	7711.8
283.20276	4420.8
285.18506	40274.4
286.19278	72755.5
287.14709	3331.8
287.20068	53700.2
289.159	3501.5
289.19415	20488.2
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291.21118	13293.4
292.18213	2837.6
293.19028	12888.0
294.19778	18761.6
295.17227	5314.8
295.20569	34541.9
296.17746	6713.5
297.18478	39778.1
298.19247	9472.3
299.20071	52994.1
300.20999	5437.0
301.19489	11841.1
302.60416	2668.5
303.19571	169919.3
304.21872	4023.8
305.18964	10043.5
307.20523	18183.4
309.18451	19505.6
309.22202	10829.4
310.19208	16326.5
311.19998	14711.1
312.20779	19281.2
313.21558	35383.8
315.20923	6632.9
317.18896	4451.8
319.20523	25703.0
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322.22919	10136.8
323.19916	6804.4
323.23822	4524.9
324.20844	3430.5
325.21576	39881.0
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331.20593	9796.0
333.22104	7845.5
334.22696	6731.2
335.23895	3887.6
337.21548	74265.2
337.25085	2074.5
338.22028	4343.3
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341.2254	4911.2
345.22183	4602.4
347.23575	14072.3
349.21454	7056.7
350.21982	3201.7
351.23016	10168.6
352.23914	211531.9
353.24579	4113.9
355.23993	3427.7
359.23611	8674.3
363.23071	6447.3
365.24643	86454.0
373.25198	4109.8
377.24609	15816.1
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379.26208	5488.9
381.24454	5557.8
383.25867	4440.5
387.27124	5755.1
391.26117	3464.7
397.27246	3725.1
398.28314	3612.5
399.25876	5488.5
401.27621	4912.3
402.29086	2768.2
403.26004	4071.7
405.27658	3788.6
417.27206	3136.5
419.29169	6511.6
420.3028	5501.1
421.27478	4863.4
437.30533	6461.3
439.28467	4923.3
447.28531	2758.2
451.2973	4808.5
469.31061	5928.9
487.31879	31514.2
502.34195	8906.6
503.35013	35647.3
505.32956	26150.9
507.34534	9708.3
508.35269	3224.2
520.35303	11363.5
549.35626	2689.5
567.38324	3250.7
585.38989	3119.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RW
PEPMASS=600.415973
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.147) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RW
SCANS=4105
ADDUCT=[M+H]+
EXACTMASS=599.408672699523
FORMULA=N/A
SPLASH=splash10-0a59-3940000000-879e0b97a6d8edc4f4f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
53.00232	7099.2
53.0387	16415.4
53.70419	4447.2
55.01799	11732.3
55.05189	12230.5
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284.15567	13380.2
285.16251	19601.1
286.16684	10000.0
286.19443	13567.6
287.17838	24625.0
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290.20135	7313.5
291.21021	12053.1
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296.15659	7413.5
297.16177	13247.8
299.17508	14874.8
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300.18631	9176.4
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303.21033	17120.9
307.20526	14411.6
309.22159	12426.6
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314.20093	6823.8
315.2099	17049.7
317.22302	8328.6
319.20529	14035.8
321.21936	7128.9
325.19379	19201.6
327.20935	17706.9
329.22516	31193.6
331.23984	32370.1
333.21991	7010.4
335.23553	9233.7
339.2063	9440.4
341.22525	16866.7
345.22015	13455.3
347.23605	23185.7
349.25204	33422.6
353.22714	8721.1
355.23975	15121.4
359.23691	9988.0
361.25266	14351.9
362.25934	7786.1
373.25046	10939.5
381.25812	22070.2
399.2673	30118.0
439.29596	8617.8
457.30725	11475.1
523.35437	7344.9
544.6015	6919.3
567.37433	10049.2
582.40302	12952.5
585.38947	7886.7
600.41412	53235.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RX
PEPMASS=600.417169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.1482); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RX
SCANS=4106
ADDUCT=[M+H]+
EXACTMASS=599.409869358236
FORMULA=N/A
SPLASH=splash10-0ab9-1950000000-52544219815a873dff92
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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55.0551	90537.9
57.07073	82453.3
60.54224	30885.5
67.05504	98427.2
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88.87202	40413.7
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105.07027	456785.4
107.04932	38461.3
107.08589	827172.9
109.06525	199915.7
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121.10151	847663.6
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128.0619	40305.2
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146.10909	61439.0
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147.11693	387714.2
149.0961	282008.0
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151.0753	155811.9
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184.12444	121298.7
185.09636	62987.8
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187.11182	170948.3
187.1478	237983.5
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189.14272	45750.8
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194.10895	86052.9
195.11713	345646.1
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199.14821	367345.8
201.12724	140873.7
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203.1432	416317.7
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207.13815	194933.4
208.12468	71763.0
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212.12003	69520.7
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215.14273	266115.1
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233.15367	524540.1
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241.15829	85430.5
243.13889	62116.4
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246.16222	59449.1
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277.19406	122146.6
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282.19696	68043.8
283.20514	44092.1
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286.19281	123663.9
287.20261	99922.5
289.19507	96083.5
291.2088	68418.1
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294.19687	58088.2
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299.20364	220754.4
301.19452	69894.4
303.19351	233299.9
305.19067	63195.5
307.20639	48684.0
311.20224	75163.6
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313.21637	94955.5
315.21375	49320.6
319.20746	42503.7
321.21954	82156.0
325.21738	129784.5
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333.21951	68314.3
337.21695	66174.6
341.22592	45969.9
345.2225	67579.7
347.2373	131318.3
349.21512	49454.7
351.23053	48801.6
352.23962	355715.6
360.2453	63261.7
365.24847	300101.6
377.24646	66548.6
383.25623	134535.5
439.29517	68186.0
520.35529	183467.2
585.40222	63505.1
600.41705	226701.9
600.50818	154485.8
603.84277	42323.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RY
PEPMASS=600.417122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.1481) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RY
SCANS=4107
ADDUCT=[M+H]+
EXACTMASS=599.409822019081
FORMULA=N/A
SPLASH=splash10-0fk9-1961000000-60e8ef0e317364bd05f9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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53.09466	12062.6
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105.06583	74.4
105.06685	9490.5
105.06787	44826.5
105.06889	86438.6
105.06991	123283.8
105.07093	103202.0
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105.07298	23098.5
105.074	7516.4
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218.16756	40223.8
218.17061	24536.4
218.17368	11423.3
218.17673	4388.7
219.10901	7710.3
219.11209	14896.7
219.11517	19826.8
219.11824	19039.4
219.12132	12855.8
219.12747	5883.4
219.13055	14378.5
219.13364	27435.1
219.1367	36295.4
219.13979	34703.4
219.14287	23961.1
219.14594	11247.0
220.11543	5212.5
220.11853	13498.8
220.12163	20690.6
220.12473	21667.8
220.12782	15459.4
220.13092	6717.8
221.12567	19946.2
221.12878	55026.9
221.13191	71264.1
221.13503	64012.1
221.13815	37792.3
221.14127	28852.7
221.14395	80409.0
221.14708	244407.6
221.15019	415833.4
221.15332	534564.2
221.15643	408787.8
221.15956	235017.6
221.16267	74069.9
221.1658	18954.1
221.16891	4660.7
223.13605	5133.5
223.13921	18855.4
223.14236	52718.7
223.14552	90303.5
223.1487	110480.9
223.15186	80383.0
223.15501	44203.2
223.15817	12319.9
223.16135	3276.2
225.11519	2940.2
225.11839	9722.7
225.1216	28806.4
225.1248	47196.6
225.12801	53154.8
225.13121	36785.6
225.13441	14988.3
225.13762	5299.4
225.15364	2873.2
225.15685	22320.3
225.16005	45838.8
225.16325	68370.4
225.16646	59856.1
225.16968	36212.0
225.17288	14030.0
225.17609	5353.4
227.13109	5461.2
227.13432	13941.3
227.13757	36742.0
227.14082	61261.1
227.14407	70967.3
227.14732	49438.3
227.15057	25900.4
227.15381	6699.4
229.15123	13571.2
229.15451	26907.0
229.15781	35940.0
229.1611	33814.5
229.16438	22143.1
229.16768	9182.7
231.16833	8543.5
231.17168	15048.1
231.175	17306.6
231.17834	13861.8
231.18167	7404.6
233.12439	6483.7
233.12778	17643.5
233.13115	28784.7
233.13452	26738.1
233.13791	16466.6
233.14099	12475.1
233.14436	39999.7
233.14775	91619.9
233.15112	146433.1
233.1545	157609.4
233.15787	104778.5
233.16125	51902.9
233.16463	12318.5
233.168	526.3
234.14705	3526.2
234.15045	14468.8
234.15385	47829.7
234.15724	82962.5
234.16064	104544.7
234.16405	77436.7
234.16745	42952.2
234.17084	11998.1
234.17424	2602.2
235.13684	6719.9
235.14026	23506.1
235.14368	52781.0
235.14709	84221.3
235.15051	85198.1
235.15395	53775.2
235.15736	24038.0
235.16078	6364.4
236.14838	10415.6
236.15182	18972.7
236.15527	22551.4
236.15871	17941.0
236.16216	8503.9
237.11865	10283.4
237.12212	24985.6
237.12558	38282.6
237.12904	19822.4
237.13632	28082.8
237.13979	78048.4
237.14325	132676.0
237.14671	137936.9
237.15018	89859.3
237.15364	47793.8
237.1571	29315.9
237.16057	9373.6
237.16716	29669.9
237.17062	21517.1
239.13335	8158.9
239.13686	20665.1
239.14037	31759.0
239.14386	33692.1
239.14737	25564.3
239.15088	13959.8
239.15439	5737.5
239.16843	9024.0
239.17194	20248.2
239.17545	32470.3
239.17896	36778.9
239.18246	29319.5
239.18597	15349.0
239.18948	3683.2
241.14896	8141.0
241.1525	18286.8
241.15605	27677.6
241.15961	29993.4
241.16316	23682.2
241.16672	13302.0
246.1562	12051.3
246.15987	20401.8
246.16353	21070.0
246.16719	14242.9
246.17087	5927.0
247.14096	10244.5
247.14464	23888.1
247.14833	29507.5
247.15201	21856.7
247.1557	10722.9
247.15938	10262.2
247.16307	32140.7
247.16676	55748.8
247.17044	63095.7
247.17413	40514.5
247.17781	17586.0
247.1815	843.9
248.13162	9142.5
248.13533	25266.9
248.13904	41611.0
248.14275	41825.0
248.14645	18256.7
248.15016	7994.5
249.15065	4883.6
249.15437	18393.3
249.15811	40385.7
249.16183	64085.5
249.16557	63933.8
249.1693	39691.6
249.17303	16806.4
249.17676	2325.0
251.16608	2936.8
251.16985	9412.7
251.17363	19446.1
251.1774	41809.9
251.18118	38962.1
251.18495	23063.7
251.18874	9672.1
251.1925	3344.2
253.14874	6817.6
253.15256	23522.1
253.15637	41450.1
253.1602	47207.1
253.16402	32443.3
253.16785	12068.2
253.17166	3976.1
255.15875	7484.8
255.16261	32677.1
255.16649	104323.8
255.17035	180015.8
255.17421	232540.7
255.17809	177262.4
255.18195	101398.6
255.18582	30974.8
255.18968	6561.5
257.18515	12537.7
257.18906	20053.6
257.19296	21380.7
257.19687	15870.3
257.20078	7949.1
261.15073	6456.2
261.15475	14143.1
261.15875	31316.7
261.16275	48143.9
261.16675	42580.0
261.17075	16683.2
261.17477	5356.0
263.16391	4509.0
263.16797	16701.2
263.17203	38079.6
263.17609	61387.5
263.18011	69642.6
263.18417	48934.7
263.18823	25679.6
263.19226	5762.3
265.15134	8362.0
265.15543	16117.0
265.15952	19630.7
265.1636	16912.4
265.16769	10710.9
265.18408	9922.1
265.1882	19440.4
265.19229	27098.5
265.19638	26857.2
265.20047	18130.4
265.20456	7209.6
267.16132	6875.8
267.16547	17352.2
267.16962	30344.9
267.17374	37954.1
267.17789	34708.0
267.18204	22811.3
267.18619	10206.1
268.17075	10500.4
268.1749	22464.1
268.17908	33495.1
268.18323	36385.3
268.18741	28923.8
268.19156	16292.3
268.19574	6221.4
269.17749	7693.2
269.1817	16529.5
269.18588	34136.4
269.19006	45795.3
269.19424	24840.1
269.19846	15357.8
269.20264	6502.7
270.18573	9161.1
270.18994	29553.6
270.19415	51708.1
270.19836	60022.7
270.20258	40811.0
270.20679	20027.6
270.21103	6622.1
271.15729	3776.0
271.16153	15363.2
271.16577	27917.5
271.16998	32359.4
271.17422	25699.9
271.17847	13967.0
273.17184	2533.1
273.17612	9433.4
273.18042	30227.7
273.18469	46180.0
273.18896	40589.0
273.19327	22844.4
273.19754	9804.8
273.20181	3733.3
274.17679	4130.6
274.18109	13740.2
274.18539	35180.1
274.1897	58573.5
274.194	66221.0
274.1983	44388.1
274.20264	20964.7
274.20694	3409.7
277.18143	7116.5
277.18582	17183.9
277.19019	29336.9
277.19455	35808.1
277.19894	31271.1
277.20331	18655.8
277.2077	6543.3
279.16183	11061.5
279.16626	24286.2
279.17068	36402.5
279.17511	38912.7
279.17953	29977.0
279.18396	16166.7
279.18839	5803.7
281.17694	7963.5
281.18143	29451.4
281.18588	51881.7
281.19037	61979.2
281.19482	42810.2
281.19931	21318.0
281.20377	6389.9
282.19046	6726.2
282.19495	14332.7
282.19943	17624.9
282.20395	14054.4
282.20844	6616.0
283.19586	7864.0
283.20041	17435.6
283.20493	23329.8
283.20944	21107.6
283.21396	12783.2
285.17267	8914.9
285.17722	25301.3
285.18179	44205.2
285.18637	54236.4
285.19095	38198.5
285.1955	19478.7
285.20007	6982.1
286.17642	6583.3
286.18103	23354.2
286.18561	50473.9
286.19022	80016.6
286.19479	83861.8
286.1994	54610.0
286.20398	26278.7
286.20859	5256.5
287.18408	5194.4
287.18869	19975.7
287.1933	44110.4
287.19791	70047.0
287.20255	70723.2
287.20715	43674.6
287.21176	17986.7
287.2164	1133.1
291.16754	12569.6
291.17227	17612.2
291.17697	18756.0
291.18167	14566.4
291.1864	7739.4
291.19583	7428.8
291.20053	17286.1
291.20526	27058.7
291.20996	29579.9
291.21469	22878.2
291.21939	11767.8
293.17615	6532.3
293.18091	14203.1
293.18567	21652.4
293.19043	24300.8
293.19519	19993.0
293.19995	11510.6
294.18359	6775.2
294.18839	17971.3
294.19315	30739.5
294.19794	36165.6
294.20273	30052.5
294.20752	17104.4
294.21231	5868.7
299.18112	6830.2
299.18604	15871.5
299.19095	48405.5
299.19586	85644.6
299.20074	112438.1
299.20566	87877.8
299.21057	51045.4
299.21548	16562.5
299.2204	4671.0
301.18405	10166.8
301.189	18981.4
301.19397	23549.2
301.19891	19790.3
301.20389	10474.1
303.17136	1738.4
303.17636	11575.5
303.18137	51320.7
303.18637	125906.7
303.19138	205862.4
303.19638	234540.5
303.20139	165853.4
303.20639	91052.9
303.2114	30096.0
303.2164	8716.0
307.19254	8395.0
307.19763	16879.2
307.20276	23246.7
307.20786	23214.1
307.21295	16623.4
307.21808	7634.3
309.17862	11409.3
309.18378	17854.6
309.18893	20153.3
309.19409	16747.1
309.19925	9675.5
311.18405	4683.4
311.18927	14352.2
311.19446	27275.3
311.19968	36091.2
311.2049	34484.2
311.21008	23548.7
311.2153	11247.3
313.19565	5133.5
313.2009	13835.4
313.20615	38061.7
313.21143	71078.8
313.21667	101530.4
313.22192	87959.8
313.2272	51883.5
313.23245	17691.9
313.2377	1111.9
319.19312	8615.0
319.19855	18595.0
319.20395	25520.6
319.20935	24410.2
319.21475	16180.8
319.22018	7015.9
325.19415	2533.1
325.19971	14064.5
325.20529	44536.4
325.21085	77165.8
325.2164	96522.6
325.22195	70785.1
325.22754	38523.0
325.23309	10584.6
325.23865	5803.6
327.19504	12045.9
327.20065	18743.6
327.20627	21235.2
327.21188	18334.4
327.2175	12277.5
337.19858	5935.1
337.20447	15873.7
337.21033	36603.3
337.21622	42191.0
337.22208	28597.7
337.22797	11435.0
337.23383	3794.6
337.46304	8023.7
337.46893	14992.5
337.47482	18059.2
337.48071	14837.4
337.48657	7819.5
345.20929	11768.0
345.21536	18992.1
345.22144	20691.7
345.22754	15036.2
345.23361	6093.7
347.2197	7612.1
347.22583	18254.1
347.23196	40129.9
347.2381	43204.8
347.24423	28652.6
347.25037	12485.3
347.25653	4887.1
351.21863	8272.8
351.22488	16824.2
351.23111	20558.8
351.23737	16737.6
351.24359	8636.1
352.19467	17597.7
352.20093	15049.1
352.20724	10370.8
352.2135	15350.1
352.21979	50168.4
352.22604	162002.3
352.23233	292305.4
352.23859	401482.0
352.24487	333748.8
352.25113	198901.9
352.25742	73735.8
352.26367	18356.9
352.26996	4468.6
365.22226	9282.5
365.22888	37505.5
365.2355	89930.4
365.24213	146768.2
365.24875	166374.2
365.25537	116075.0
365.26199	61723.5
365.26862	18595.4
365.27524	3993.4
374.24527	6421.9
374.25214	15336.7
374.259	20748.3
374.26587	18505.2
374.27274	10753.1
377.22983	8197.8
377.23679	20124.0
377.24374	30880.5
377.2507	32597.7
377.25763	23811.2
377.26459	11166.6
383.2359	2244.9
383.24301	20342.7
383.25012	40252.8
383.25723	57244.5
383.26437	46634.6
383.27148	26485.8
383.27859	7505.8
417.28882	10158.5
417.29691	16166.4
417.30499	18169.1
417.31308	14779.2
417.32117	8244.2
420.28043	7580.0
420.2886	17811.8
420.29675	26240.7
420.30493	26653.2
420.31311	18684.5
420.32129	8207.1
439.27399	7812.6
439.28271	16650.7
439.29144	21437.2
439.3002	18985.9
439.30893	11496.5
445.31793	7598.0
445.32684	15337.1
445.33578	18514.7
445.3447	14744.9
445.35361	7245.3
473.05148	12194.3
473.06122	19839.4
473.07098	22108.6
473.08075	17563.6
473.09052	9579.9
487.30243	11506.2
487.31265	24106.4
487.32285	31984.4
487.33304	29356.9
487.34326	18656.8
487.35345	7667.9
502.30331	3834.8
502.314	10627.5
502.32468	25952.7
502.33536	42482.5
502.34604	45175.5
502.35672	29638.8
502.3674	12079.3
502.37808	4121.9
503.33005	7780.4
503.34076	16331.3
503.35147	20933.8
503.36218	17915.6
503.37289	9667.9
505.29599	4966.6
505.30679	13218.7
505.31757	36063.4
505.32834	51459.4
505.33911	47070.6
505.34988	29267.4
505.36066	12125.8
505.37143	4620.1
507.30621	5237.2
507.31705	14953.6
507.32788	36567.8
507.33875	60225.5
507.34958	66379.5
507.36041	44063.1
507.37125	21514.7
507.38208	3543.4
520.30859	1728.6
520.31982	18940.2
520.33112	64755.0
520.34235	117468.3
520.35364	162136.1
520.36487	136369.2
520.37616	82119.0
520.38739	31142.8
520.39868	6295.9
521.05194	9975.1
521.06323	15883.3
521.07452	17757.0
521.08582	14879.7
521.09711	9300.3
582.37152	12222.1
582.38483	23407.3
582.39819	30453.8
582.4115	28280.8
582.4248	18474.1
582.43817	7526.5
585.35583	6824.7
585.36926	18189.4
585.38269	28770.3
585.39612	31019.3
585.40955	23263.8
585.42297	11692.5
600.3634	9122.8
600.37738	26469.7
600.39136	65624.2
600.40527	108407.0
600.41925	126659.6
600.43317	89390.0
600.44714	46997.3
600.46112	13168.2
600.4751	4515.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004RZ
PEPMASS=600.417649
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.1486) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004RZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004RZ
SCANS=4108
ADDUCT=[M+H]+
EXACTMASS=599.410348608852
FORMULA=N/A
SPLASH=splash10-0udi-1961001000-459f6167195ff4306367
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
51.02291	831.0
51.02325	1949.3
51.0236	2479.8
51.02395	1958.6
51.02429	846.5
53.0384	1003.7
53.03877	2239.6
53.03913	2923.2
53.0395	2463.3
53.03987	1240.8
55.05325	843.2
55.05364	4003.2
55.05403	10672.4
55.05442	18000.2
55.0548	20741.8
55.05519	14073.8
55.05558	6908.3
55.05597	1086.0
55.05661	2412.7
55.057	2581.5
55.05738	1877.5
55.05777	926.3
57.06861	1093.2
57.06902	4384.2
57.06943	13219.7
57.06984	22537.6
57.07024	28301.1
57.07065	21058.8
57.07106	11663.8
57.07147	3052.5
59.04766	719.5
59.04809	2142.7
59.04852	4837.4
59.04895	10636.7
59.04938	12875.3
59.04981	9398.7
59.05024	5050.1
59.05067	1747.3
65.03773	1737.8
65.03824	3283.7
65.03873	4138.8
65.03923	3640.6
65.03973	2185.3
65.04022	750.2
67.05239	1445.4
67.05292	5131.9
67.05344	15958.4
67.05396	27622.6
67.05447	35577.3
67.055	27023.1
67.05552	15231.5
67.05604	4134.0
67.05656	750.8
69.03127	1602.7
69.03181	2575.2
69.03236	8781.1
69.0329	17294.0
69.03344	25859.5
69.03398	24234.1
69.03453	15089.2
69.03507	6428.3
69.03561	1678.7
69.06677	1048.6
69.06731	2236.7
69.06786	2678.9
69.06841	6953.6
69.06895	19205.2
69.06949	34596.2
69.07004	48429.0
69.07058	41485.6
69.07112	24622.3
69.07167	8766.8
69.07221	734.3
71.04694	897.9
71.04751	3797.8
71.04808	11777.0
71.04865	21819.3
71.04922	31055.8
71.04978	27183.1
71.05035	16371.4
71.05092	6041.2
71.05148	671.1
71.08367	645.2
71.08424	2231.5
71.08481	4897.8
71.08538	6989.1
71.08595	6914.1
71.08652	4774.1
71.08708	2211.2
71.08765	673.1
79.0518	1429.0
79.05247	4779.0
79.05313	13632.7
79.05379	23278.0
79.05447	28944.3
79.05513	21174.1
79.05579	11502.9
79.05647	2667.4
81.06465	1615.3
81.06535	4934.7
81.06603	2389.0
81.06686	3755.2
81.06755	9587.2
81.06824	30350.2
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91.05515	24920.0
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91.05762	29.8
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160.09601	609.3
160.11658	1384.6
160.1185	2922.9
160.12042	8259.5
160.12234	14223.8
160.12425	17044.4
160.12617	12382.6
160.1281	6855.3
160.13002	1908.7
161.08145	255.0
161.08339	3935.5
161.08533	2445.8
161.08762	3413.6
161.08955	8527.5
161.09149	26967.9
161.09343	53452.0
161.09537	80692.8
161.09731	77153.9
161.09924	48044.0
161.10118	21116.3
161.10312	4079.3
161.1245	2102.8
161.12645	4765.7
161.12839	14653.3
161.13033	28102.5
161.13226	41231.2
161.1342	36661.4
161.13614	21790.4
161.13808	8232.1
161.14001	978.9
162.09813	2049.1
162.10008	4124.6
162.10204	5895.0
162.104	6160.4
162.10596	4644.3
162.10791	2377.6
162.10986	789.8
163.10324	2005.6
163.10522	5365.1
163.10719	16318.3
163.10918	32508.5
163.11115	49421.6
163.11311	47990.1
163.1151	30036.4
163.11707	13235.5
163.11905	2232.8
165.06581	2114.9
165.06783	4125.4
165.06984	5230.0
165.07184	4425.8
165.07385	2498.3
165.07587	1137.2
165.0824	2115.8
165.08441	5252.2
165.08643	16935.4
165.08842	33593.2
165.09044	50973.7
165.09245	48699.2
165.09447	30012.4
165.09648	12816.6
165.09848	2011.1
165.12213	1180.1
165.12415	2445.0
165.12616	3312.5
165.12816	3114.4
165.13017	1935.9
167.0788	1468.6
167.08084	3829.0
167.08289	9155.7
167.08493	11730.7
167.08699	9813.4
167.08904	6225.7
167.09108	2632.7
167.09547	1129.2
167.09752	2733.9
167.09956	9109.1
167.10161	31492.9
167.10367	64667.2
167.10571	100313.4
167.10776	100343.6
167.1098	64063.5
167.11186	30127.2
167.11391	6626.6
167.11595	613.8
168.08879	2104.6
168.09085	4422.9
168.09293	6048.7
168.09499	5747.0
168.09705	3809.2
168.09912	1697.5
169.08954	2028.0
169.09161	2794.4
169.0937	7107.2
169.09579	23853.5
169.09787	52595.4
169.09996	83883.6
169.10204	89573.8
169.10413	59096.8
169.10622	29022.8
169.10829	6508.2
169.11038	859.5
169.11839	2068.7
169.12048	3768.8
169.12256	4904.8
169.12465	4094.1
169.12674	2154.5
170.10158	2305.7
170.10368	7230.7
170.10579	15699.7
170.10789	25132.4
170.11	28630.2
170.11209	20190.6
170.1142	10845.3
170.1163	2490.4
171.07457	1608.4
171.07669	3824.0
171.07881	5545.9
171.08093	5573.7
171.08307	4048.7
171.08519	2133.7
171.1004	1180.3
171.10252	2920.5
171.10464	5162.2
171.10677	6623.9
171.10889	14623.9
171.11101	44736.4
171.11313	105866.7
171.11525	172582.1
171.11737	199029.0
171.11949	140010.6
171.12161	74513.8
171.12375	19630.5
171.12587	2623.8
171.12799	802.7
172.08253	1968.9
172.08469	4256.2
172.08682	5984.3
172.08896	5797.5
172.09109	3844.8
172.09325	1611.7
172.11703	1606.3
172.11919	6205.2
172.12132	13931.4
172.12346	22144.5
172.12561	23013.3
172.12775	14811.2
172.12988	6849.4
172.13203	1226.5
173.08719	1689.5
173.08934	5473.5
173.09151	17858.2
173.09366	34091.3
173.09583	49513.8
173.09798	44738.3
173.10014	27488.8
173.10229	11123.6
173.10446	1292.2
173.11943	971.2
173.12158	3340.3
173.12375	6836.8
173.12592	19037.8
173.12807	54697.3
173.13023	96123.7
173.13239	130956.8
173.13455	108666.8
173.1367	64408.7
173.13887	22717.2
173.14102	3465.0
174.09715	1039.9
174.09933	3244.5
174.10152	5836.6
174.10368	7026.4
174.10587	5958.5
174.10805	3518.2
174.11023	1361.4
174.13419	1779.3
174.13637	3576.7
174.13855	4747.0
174.14073	4459.1
174.1429	2898.8
174.14508	1160.7
175.09464	80.3
175.09683	4438.8
175.09903	3073.0
175.10152	3894.1
175.10371	8725.1
175.10591	27639.4
175.10811	62456.2
175.11031	100133.9
175.1125	109835.1
175.1147	74383.2
175.1169	37919.7
175.11909	9236.4
175.12129	892.3
175.1386	1801.3
175.14079	5450.2
175.14299	17919.5
175.1452	32373.0
175.1474	44619.6
175.1496	37673.3
175.15179	22479.1
175.15399	7935.3
175.15619	1483.5
177.08421	1052.7
177.08644	3055.2
177.08868	5466.1
177.09091	6883.5
177.09315	6374.8
177.09538	4417.8
177.09761	2366.3
177.09985	1180.9
177.10432	1567.8
177.10655	2961.5
177.1088	4918.0
177.11102	6481.2
177.11327	6435.0
177.11549	4595.4
177.11774	1973.0
177.11916	2597.7
177.12138	8167.7
177.12363	15231.7
177.12585	21971.9
177.1281	19383.5
177.13033	11490.2
177.13257	4310.3
177.1348	495.7
178.09174	1383.8
178.09399	2937.4
178.09624	4381.9
178.0985	4823.2
178.10075	3908.4
178.10301	2231.5
179.07834	886.3
179.08061	2917.9
179.08289	5316.6
179.08516	6363.7
179.08743	5310.5
179.08971	3147.3
179.09198	1381.4
179.10107	2260.0
179.10335	4308.5
179.10561	5956.1
179.10788	5941.1
179.11015	4201.2
179.11243	1964.3
179.13516	1742.8
179.13744	5069.0
179.13971	9774.0
179.14198	13837.1
179.14426	11773.5
179.14653	7031.4
179.1488	2546.0
179.15108	897.9
180.08691	1076.0
180.08922	3040.2
180.09151	4944.4
180.0938	5516.0
180.09608	4424.0
180.09837	2568.1
180.10066	1097.0
180.10983	1778.8
180.11212	2898.7
180.11443	3373.8
180.11671	2661.5
180.119	1218.1
181.09021	1488.9
181.09251	2565.7
181.09482	10553.0
181.09714	24655.9
181.09944	39750.6
181.10176	42787.8
181.10406	28440.6
181.10638	13598.8
181.10869	3241.1
181.11101	710.8
181.11351	2101.6
181.11581	8755.3
181.11813	22821.0
181.12044	38573.7
181.12276	45191.4
181.12506	31999.9
181.12738	17130.3
181.12968	4269.9
181.132	520.2
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182.10286	4534.7
182.10519	12686.8
182.10751	21637.7
182.10985	27472.0
182.11218	20740.5
182.1145	11656.4
182.11684	2804.0
183.0986	1.8
183.10095	4883.6
183.1033	3304.3
183.106	4791.0
183.10835	10522.4
183.1107	32608.8
183.11305	72736.4
183.1154	116239.7
183.11775	126080.6
183.1201	84801.1
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183.1248	10770.0
183.12715	2185.6
184.11533	962.5
184.11769	3008.8
184.12007	8964.1
184.12244	14594.4
184.1248	16429.8
184.12717	11217.9
184.12955	5741.0
184.13191	1011.7
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185.09099	8216.5
185.09337	15958.6
185.09576	23781.1
185.09814	20864.7
185.10054	12240.1
185.10292	4135.0
185.10532	349.3
185.11714	651.6
185.11952	2579.6
185.12192	5266.8
185.1243	13771.9
185.12669	43092.2
185.12907	88247.8
185.13147	136604.1
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185.13625	88187.0
185.13863	41461.2
185.14102	9124.7
185.1434	1180.5
186.09729	1486.8
186.09969	3511.0
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186.10451	5628.4
186.10692	4149.0
186.10931	2008.2
186.13107	1292.2
186.13348	5937.6
186.13589	15224.3
186.13829	25359.9
186.1407	29608.0
186.14311	20912.2
186.14552	11135.2
186.14793	2805.2
187.10098	1414.8
187.10341	3699.5
187.10583	11989.1
187.10826	26322.6
187.11069	42142.1
187.11311	45099.4
187.11554	29572.7
187.11797	14248.9
187.12039	2591.5
187.13699	1431.0
187.13942	5431.7
187.14185	17973.8
187.14427	38878.6
187.1467	61797.0
187.14912	65243.9
187.15155	42800.6
187.15398	20844.9
187.1564	4799.5
187.15883	524.6
188.11142	1776.8
188.11386	3920.5
188.1163	6169.1
188.11876	7104.1
188.1212	5983.7
188.12364	3557.0
188.1261	1385.6
189.11639	1522.1
189.11887	4009.9
189.12134	13420.3
189.12379	27904.0
189.12627	43491.4
189.12874	44017.9
189.1312	28062.1
189.13367	12979.8
189.13612	2377.8
189.15543	869.3
189.1579	2776.8
189.16037	5512.7
189.16283	10794.6
189.1653	9203.2
189.16777	4494.5
189.17023	1959.7
190.12407	601.4
190.12656	3656.1
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190.13153	24964.8
190.13402	38484.5
190.13649	38990.6
190.13898	25258.7
190.14146	12215.5
190.14395	2518.1
191.13196	248.5
191.13446	2751.7
191.13698	10980.9
191.13948	21764.0
191.14198	32564.4
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193.09113	1303.4
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193.09621	15453.6
193.09875	26064.8
193.1013	30878.9
193.10384	21865.5
193.10638	12008.3
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193.11148	1035.2
193.11401	2013.2
193.11656	6091.7
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193.12929	2659.0
193.13184	1015.4
194.10098	1743.9
194.10355	6796.9
194.10611	13229.2
194.10867	19742.9
194.11124	18770.1
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194.11638	4668.3
194.11894	258.2
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195.10454	2629.6
195.10712	6603.2
195.10971	19903.5
195.11229	51099.4
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195.11746	104806.8
195.12004	77224.9
195.12262	43182.1
195.12521	12097.6
195.12779	1751.2
195.12968	1138.5
195.13228	4157.0
195.13486	6597.7
195.13744	5403.5
195.14003	2889.8
195.14261	1463.2
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196.11588	3076.0
196.11848	10540.6
196.12109	20612.7
196.12369	30891.0
196.1263	29540.1
196.12891	18597.5
196.13152	8381.4
196.13411	1721.8
197.08784	934.1
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197.09572	6763.7
197.09834	6558.9
197.10097	5208.6
197.10359	3720.6
197.11147	1660.3
197.11409	5351.1
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197.1198	6241.5
197.12242	11004.7
197.12505	30880.7
197.12767	81569.5
197.13029	136622.7
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197.13554	124563.2
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197.14079	19659.8
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197.14604	407.6
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198.10179	5019.6
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198.10709	4286.7
198.10973	2264.9
198.13106	1582.1
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199.10294	4560.9
199.10561	14662.7
199.10826	30255.3
199.11093	46423.1
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199.11626	28677.5
199.11893	12604.6
199.12158	887.0
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199.1427	48850.7
199.14537	84509.0
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199.1507	90068.2
199.15337	52760.7
199.15602	17256.8
199.15869	3240.3
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200.11571	3778.4
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200.15329	6563.0
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200.16135	2596.8
200.16403	690.6
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201.12906	34043.9
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201.15648	6035.3
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203.12921	1970.4
203.13196	4169.4
203.13469	13140.1
203.13744	39793.4
203.14018	69055.5
203.14293	91102.8
203.14568	71806.2
203.14842	41749.4
203.15117	13056.6
203.15392	2439.9
203.15666	506.6
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207.13449	28409.1
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209.15895	8000.1
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211.11409	25065.9
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214.13036	3714.0
214.13333	5692.2
214.13631	5790.4
214.13928	3915.8
214.14224	1608.6
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215.13586	18979.3
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216.15308	4393.2
216.1561	2388.1
216.1591	629.5
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217.10538	3111.0
217.10841	1749.9
217.11449	1801.7
217.11752	3667.7
217.12054	5349.1
217.12358	5771.1
217.12662	4693.6
217.12965	2765.5
217.13269	1103.7
217.14568	616.8
217.14871	3234.6
217.15175	8598.7
217.15477	16558.8
217.15781	25129.3
217.16084	24457.4
217.16388	15279.7
217.16692	6759.6
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218.1561	3676.5
218.15916	12414.0
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218.17139	23385.0
218.17444	10372.2
218.17749	2091.1
219.10583	373.9
219.1089	3531.9
219.11198	9298.4
219.11505	15204.6
219.11813	15191.1
219.12122	9574.7
219.12428	4223.0
219.12737	2040.2
219.13043	5648.4
219.13351	11038.4
219.13658	16553.4
219.13966	14941.7
219.14275	8529.3
219.14581	2625.2
219.1489	1300.4
219.16734	1341.7
219.17043	2815.4
219.17351	3887.6
219.17657	4012.9
219.17966	3193.0
219.18274	1905.6
220.1118	992.2
220.1149	2541.3
220.118	6353.9
220.12108	11265.2
220.12418	13153.1
220.12727	8972.9
220.13037	4627.7
220.13347	1164.9
220.13657	1065.1
220.13966	3526.0
220.14276	5181.5
220.14586	5386.9
220.14896	4057.1
220.15205	2178.5
221.12158	1696.7
221.12471	20179.0
221.12782	49006.8
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221.13406	68721.6
221.13718	46048.8
221.14029	23958.9
221.14342	26597.5
221.14653	72955.6
221.14964	131076.4
221.15277	181741.9
221.15588	152307.1
221.159	88953.5
221.16212	29337.7
221.16524	4920.7
221.16837	589.3
222.13052	2072.4
222.13365	6813.2
222.1368	13779.7
222.13994	21148.8
222.14307	20386.5
222.14621	12546.7
222.14935	5112.1
222.1525	711.7
223.10208	1284.6
223.10524	3356.4
223.1084	5954.6
223.11156	10031.5
223.11472	6892.6
223.11787	2377.6
223.13121	1191.2
223.13437	4213.4
223.13754	11495.2
223.1407	34952.6
223.14386	68974.6
223.14702	104762.2
223.15018	101025.9
223.15334	63259.0
223.15649	28171.9
223.15967	5839.5
223.16283	632.5
224.11345	1548.8
224.11664	2903.0
224.11981	3553.9
224.123	3013.7
224.12617	1660.1
224.14526	1703.8
224.14845	6039.3
224.15163	11051.1
224.15482	15039.2
224.15799	11721.5
224.16118	6501.6
224.16435	1418.3
225.11304	428.0
225.11624	2517.5
225.11943	11663.9
225.12263	26269.5
225.12584	42245.5
225.12904	43862.6
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225.15126	3097.3
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225.15767	30645.7
225.16087	51613.8
225.16408	62983.9
225.16728	45690.9
225.17049	25203.1
225.17369	6783.3
225.1769	743.4
226.12791	1941.4
226.13113	3899.9
226.13437	5074.9
226.13759	4564.1
226.14081	2770.8
226.14404	1029.1
227.12833	2167.3
227.13158	5174.5
227.13481	16193.4
227.13806	36489.3
227.14131	58730.1
227.14456	64635.5
227.1478	43110.5
227.15105	21527.5
227.1543	4539.4
227.16644	555.4
227.16969	2793.6
227.17294	7965.7
227.17619	14132.7
227.17943	17213.8
227.18268	12445.4
227.18593	5976.4
227.18918	818.1
228.14034	1365.2
228.1436	3421.9
228.14687	5727.9
228.15013	6747.6
228.1534	5687.8
228.15668	3312.4
228.15994	1169.1
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229.15013	7006.2
229.15343	15029.7
229.15671	23692.7
229.16	23366.4
229.16328	14563.6
229.16658	6431.4
229.16988	1038.2
231.10628	992.0
231.10962	2905.6
231.11295	5253.9
231.11627	6548.5
231.11961	5687.8
231.12294	3262.2
231.12627	1395.2
231.12961	1918.9
231.13293	4564.1
231.13626	9125.4
231.1396	8981.4
231.14293	5026.2
231.14626	2677.7
231.1496	1025.5
231.16292	1578.7
231.16626	5804.0
231.16959	11001.8
231.17293	16321.4
231.17625	15078.8
231.17958	9116.4
231.18292	3687.8
231.18625	1301.9
232.11562	1490.5
232.11897	3352.2
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232.12567	5046.5
232.12903	3379.4
232.13239	1396.3
232.1391	2358.4
232.14244	4449.9
232.1458	5344.9
232.14915	4337.8
232.15251	2294.5
233.12146	2206.6
233.12483	12060.3
233.1282	24690.1
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233.13834	16398.5
233.14203	16511.5
233.14542	45384.1
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233.15216	136710.2
233.15553	129784.3
233.15892	79432.2
233.16229	32632.9
233.16566	5396.6
233.16904	42.9
234.12704	947.3
234.13045	2656.3
234.13385	7980.2
234.13724	12171.4
234.14064	12615.3
234.14404	8932.5
234.14743	6479.2
234.15126	11843.6
234.15466	32550.7
234.15807	55219.2
234.16145	70083.3
234.16486	52477.9
234.16826	29022.2
234.17165	7199.6
234.17505	434.2
235.13266	1528.0
235.13608	4259.7
235.1395	17171.1
235.14291	38269.1
235.14633	61003.7
235.14975	61523.8
235.15317	39325.2
235.15659	18228.7
235.16	5308.8
235.16342	4426.6
235.16652	7183.9
235.16994	7988.6
235.17336	5017.3
235.17677	1970.1
236.14456	1662.5
236.14801	6964.9
236.15144	13857.6
236.15489	20629.8
236.15833	18398.1
236.16177	10828.2
236.16521	3939.6
236.16866	116.2
237.11394	1288.4
237.1174	3018.2
237.12086	8397.6
237.12433	15424.1
237.12778	16496.4
237.13124	10701.1
237.1347	4131.7
237.14677	841.0
237.15024	6213.4
237.1537	11674.2
237.15717	28678.2
237.16063	52237.2
237.16409	75379.2
237.16756	66999.5
237.17102	39630.2
237.17448	14231.1
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238.1246	1236.1
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238.13156	6146.8
238.13506	10629.6
238.13853	6271.2
238.14201	3757.2
238.14551	1550.7
238.15944	1048.8
238.16293	2896.3
238.16641	5418.4
238.16989	7003.4
238.17339	6325.2
238.17686	3877.7
238.18036	1536.5
239.12843	567.5
239.13194	3309.2
239.13544	11380.7
239.13895	21081.4
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239.14597	25375.8
239.14948	15215.3
239.15297	5568.8
239.16599	490.5
239.16949	6606.2
239.173	15940.1
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239.18002	28688.2
239.18353	19418.2
239.18704	9833.3
239.19054	2184.4
240.14423	1771.2
240.14775	3281.3
240.15129	3847.8
240.15482	3073.9
240.15834	1607.9
241.14635	2122.5
241.1499	9408.9
241.15346	19914.1
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241.16055	30488.3
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241.18855	3167.8
241.19211	5230.8
241.19566	5924.6
241.1992	4582.6
241.20276	2321.4
243.1288	1463.7
243.13239	3577.3
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243.13957	5240.3
243.14317	3395.9
243.14676	1392.0
243.16115	961.1
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243.16833	7559.4
243.17194	12253.0
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243.18272	3197.3
243.18631	1738.0
245.12157	1628.1
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245.13248	11417.0
245.13612	7799.8
245.13976	3851.1
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245.14703	6284.4
245.15068	10903.5
245.15431	13540.2
245.15796	9524.1
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245.18707	4279.2
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246.13264	3207.3
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246.15096	4697.7
246.15462	11445.6
246.15828	18847.9
246.16194	21319.4
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246.16927	6360.3
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247.13525	1108.7
247.13893	10431.9
247.14262	22424.5
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247.14999	31146.6
247.15367	19443.4
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248.14771	7084.5
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249.12538	5253.3
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249.16348	70231.4
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250.16885	6584.9
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251.16998	13477.1
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251.17754	45006.7
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253.1748	75.7
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263.14651	4431.5
263.15057	3383.3
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263.17624	50018.9
263.1803	64173.6
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264.18982	6117.4
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276.18341	6111.8
276.18777	5914.6
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276.19647	1626.7
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277.17398	1343.1
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277.19583	34450.2
277.20023	23026.4
277.20459	11457.5
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277.21335	393.2
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281.17706	12401.3
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281.19495	47954.2
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281.20389	7420.3
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282.20203	15941.9
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283.17654	6197.2
283.18106	2439.4
283.19012	2018.1
283.19464	9762.4
283.19916	20273.8
283.20367	31450.8
283.20819	30120.6
283.21271	18662.5
283.21722	8194.0
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284.20502	2218.0
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284.21408	4342.8
284.21863	3507.6
284.22318	1890.6
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285.15231	2949.0
285.15686	4713.6
285.16144	4127.4
285.16602	2273.8
285.17346	6139.0
285.17801	13072.1
285.18259	24168.1
285.18713	34317.9
285.19171	28612.0
285.19629	16313.7
285.20084	4847.0
286.17068	1594.4
286.17526	3440.2
286.17987	5869.7
286.18445	14516.4
286.18906	25967.7
286.19363	35627.6
286.19821	29718.1
286.20282	17211.2
286.2074	5331.5
287.18463	2135.5
287.18924	7991.6
287.19385	15499.1
287.19849	27407.5
287.20309	38113.6
287.2077	31073.8
287.21231	17480.4
287.21692	4304.5
289.17719	940.4
289.18185	3652.3
289.18652	10483.0
289.19119	17987.7
289.19586	23284.8
289.2005	17882.1
289.20517	10126.2
289.20984	2544.3
291.16281	2287.2
291.16754	4136.7
291.17224	4871.8
291.17694	3800.4
291.18167	1827.3
291.1958	2583.6
291.2005	4574.5
291.20523	6195.4
291.20993	6759.9
291.21466	5857.1
291.21936	3858.1
291.22406	1861.0
293.17053	912.4
293.17529	2946.4
293.18005	8376.0
293.18481	14435.3
293.18958	18085.6
293.19434	13420.2
293.1991	7548.0
293.20386	1771.4
294.18228	2447.0
294.18707	8163.3
294.19183	14676.0
294.19662	19811.6
294.20142	15988.3
294.20621	9264.8
294.21097	2868.6
294.21576	1381.9
295.16071	1607.6
295.1655	3161.2
295.17032	4741.0
295.17511	3887.8
295.17993	2051.3
295.18542	1773.5
295.19025	5553.4
295.19504	18056.1
295.19986	33077.8
295.20465	46664.6
295.20947	39861.4
295.21429	23923.5
295.21909	8817.5
295.22391	1661.3
296.19717	1275.5
296.202	3340.5
296.20685	7655.9
296.21167	11768.3
296.21652	11057.4
296.22134	6625.2
296.22617	2675.6
296.23102	921.6
297.16626	1272.5
297.17111	6682.6
297.17596	14956.0
297.18082	24693.4
297.18567	28543.4
297.19052	19348.2
297.1954	9803.3
297.20026	1849.1
297.20511	834.2
297.20996	4544.7
297.21481	9345.4
297.2197	12725.7
297.22455	11089.1
297.2294	6135.1
297.23425	2259.2
298.17914	1753.6
298.18402	7838.3
298.1889	13276.6
298.19379	16158.8
298.19867	11542.8
298.20355	6051.8
298.20844	736.6
299.17542	1558.5
299.18033	5968.6
299.18524	9115.1
299.19016	20103.8
299.19504	40058.0
299.19995	62151.0
299.20486	64091.3
299.20978	40589.4
299.21469	18246.0
299.21957	2118.7
300.19586	1690.6
300.20078	4050.5
300.20572	6051.0
300.21066	6217.6
300.21558	4413.7
300.22052	2025.4
301.17969	1751.5
301.18463	7216.9
301.18961	12857.0
301.19455	15850.0
301.19949	11305.0
301.20447	3321.8
301.20941	736.0
303.19193	1857.0
303.19693	3632.6
303.20193	4731.5
303.20694	4707.9
303.21194	3673.2
303.21695	2153.6
305.17386	822.9
305.17889	2818.7
305.18396	5644.7
305.18903	10188.5
305.19406	7955.1
305.19913	4356.1
305.20419	1762.9
305.21429	2560.7
305.21936	4000.1
305.2244	4200.9
305.22946	2993.4
305.23453	1305.5
307.18475	243.0
307.18988	3933.6
307.19498	11871.1
307.20007	20324.2
307.2052	24076.3
307.2103	16907.0
307.21539	8855.8
307.22049	2362.8
308.19876	1041.2
308.20389	2719.7
308.20901	4290.2
308.21414	4594.0
308.21927	3472.7
308.2244	1782.2
309.17065	2297.3
309.17581	5257.1
309.18097	12202.7
309.18613	12225.2
309.19128	7730.7
309.19644	3478.3
309.2016	778.3
309.20676	1805.4
309.21191	6135.1
309.21707	10278.9
309.22223	12291.3
309.22739	8338.3
309.23254	3795.6
309.23767	1480.9
311.18558	1697.0
311.19077	6961.2
311.19598	11718.4
311.20117	13835.5
311.20639	9454.2
311.21161	4652.0
311.2168	1991.4
312.19257	2088.5
312.19781	4957.1
312.20303	11669.2
312.20825	13686.4
312.2135	9834.7
312.21872	5189.4
312.22397	2159.9
313.20493	2002.4
313.21017	13351.4
313.21545	21929.6
313.2207	28672.5
313.22595	22167.4
313.2312	11984.8
313.23648	1588.0
315.19012	1093.8
315.19543	2727.2
315.20074	7780.3
315.20605	13069.6
315.21133	15137.6
315.21664	10741.2
315.22195	5846.4
315.22726	1480.6
317.21069	1785.6
317.21603	4111.5
317.22141	6069.9
317.22675	6275.4
317.23212	4683.5
317.23746	2489.6
318.1879	1882.6
318.19327	3431.9
318.19864	4025.4
318.20404	3193.4
318.20941	1580.5
319.18582	1620.9
319.19125	5392.0
319.19666	11876.4
319.20206	18839.6
319.20746	19385.4
319.21286	12313.7
319.21829	5586.8
319.22369	885.1
319.2291	656.9
319.2345	3276.2
319.2399	5602.9
319.24533	5265.7
319.25073	3560.9
319.25613	1603.0
321.20132	964.7
321.20679	3129.8
321.21225	8535.2
321.21771	12647.4
321.22318	11464.3
321.22861	6718.0
321.23407	2842.8
321.23953	1059.8
323.1864	1025.7
323.19189	3054.7
323.19742	4905.0
323.20291	5040.0
323.20844	3305.0
323.21393	1259.5
325.19955	1382.8
325.20511	8482.1
325.21066	15664.7
325.21622	23378.4
325.2218	23504.0
325.22736	14764.7
325.23291	6253.0
325.23846	395.8
327.19528	2037.0
327.2009	4687.6
327.20648	6834.6
327.2121	6950.0
327.21771	4998.4
327.22333	2427.6
329.20227	1169.4
329.20792	2839.0
329.21359	8371.5
329.21924	14455.4
329.22491	18801.7
329.23056	14451.7
329.23624	8016.2
329.24191	1800.5
331.19348	2106.8
331.19919	3453.9
331.2049	3769.3
331.2106	2746.6
331.21634	1178.2
333.20282	1583.0
333.20859	5766.0
333.21436	10740.6
333.22009	14549.1
333.22586	11368.8
333.23163	6282.1
333.2374	1310.6
334.20856	1406.4
334.21432	5182.3
334.22012	10373.7
334.22592	15551.5
334.23172	14587.4
334.23752	8803.1
334.24332	3481.3
334.24911	1174.8
335.21884	2078.7
335.22467	7555.9
335.23047	13752.8
335.2363	18305.1
335.24213	14104.7
335.24796	7840.7
335.25375	1686.9
337.20627	2378.0
337.21213	3944.2
337.21799	4161.9
337.22388	2781.3
337.22974	1214.1
337.23563	1235.5
337.24149	3067.3
337.24738	5092.2
337.25323	5530.6
337.25909	4122.3
337.26498	2061.6
341.21069	1970.8
341.21667	4273.1
341.22266	5941.3
341.22861	5737.3
341.23459	3856.8
341.24057	1648.7
343.19141	1423.7
343.19745	2662.3
343.20346	3425.1
343.2095	3003.9
343.21555	1623.1
343.2276	1462.3
343.23361	3796.1
343.23965	5828.5
343.24567	5851.1
343.25171	3932.6
343.25775	1699.3
345.2016	1826.1
345.20767	6585.7
345.21378	12936.8
345.21985	18754.2
345.22592	16294.1
345.23203	9634.9
345.2381	3306.1
345.24417	496.7
346.21332	2277.6
346.21945	4175.6
346.22556	5364.4
346.23166	4868.4
346.23776	2977.0
346.24387	1041.4
347.2063	2592.8
347.21243	2606.3
347.21857	6045.6
347.2247	17519.0
347.23083	31080.5
347.23697	41501.8
347.2431	32879.9
347.24924	18819.4
347.25537	5456.3
347.26151	127.3
348.22552	1068.4
348.23169	2720.1
348.23785	4421.0
348.24399	4982.9
348.25015	3940.5
348.25632	2053.7
349.20108	1724.1
349.20724	3497.0
349.21344	4607.2
349.21964	4038.6
349.22583	2386.7
349.23199	1227.0
349.23819	4575.0
349.24438	10299.7
349.25058	16239.9
349.25677	15609.9
349.26294	9418.4
349.26913	3712.1
349.27533	1327.9
351.21445	1714.9
351.22067	4320.7
351.22693	6876.8
351.23315	11242.7
351.23941	6949.0
351.24564	2750.5
351.25189	1424.2
352.21701	1763.8
352.2233	5451.1
352.22955	13486.1
352.23584	22536.5
352.2421	26518.5
352.24835	18566.7
352.25464	9643.7
352.26089	1967.8
353.23267	2381.8
353.23895	4833.3
353.24527	6584.8
353.25156	6399.0
353.25784	4451.5
353.26416	2166.3
355.23026	2526.0
355.2366	3745.3
355.24295	3807.4
355.2493	2615.7
355.25565	1062.9
359.21207	1201.2
359.21851	2938.9
359.22498	7515.6
359.23141	12479.5
359.23788	13326.6
359.24432	8734.5
359.25079	3630.3
359.25726	1344.3
360.22162	2318.4
360.22812	9519.1
360.23459	19083.1
360.24106	28990.5
360.24756	27714.1
360.25403	17434.3
360.26053	7809.8
360.267	1689.6
361.23462	1944.1
361.24112	7799.7
361.24765	12749.7
361.25415	13483.3
361.26065	8509.4
361.26718	3702.3
361.27368	1403.1
363.20868	1138.3
363.21524	3807.4
363.2218	8311.8
363.22836	12680.4
363.23492	11314.2
363.24149	6520.6
363.24805	2084.6
365.21399	2351.1
365.22061	3608.7
365.22723	8202.3
365.23383	23522.9
365.24045	43191.2
365.24707	60893.7
365.25369	52715.3
365.26031	31649.6
365.26694	11732.7
365.27356	2011.6
367.24579	2562.1
367.25244	5560.3
367.25912	12117.5
367.26581	12028.1
367.27246	7452.4
367.27914	3265.5
367.28583	1195.8
373.23029	897.6
373.23712	2742.2
373.24396	5253.5
373.25079	6950.8
373.25763	6656.1
373.26447	4645.9
373.2713	2310.0
374.2442	1190.2
374.25107	2797.4
374.25793	3803.6
374.2648	3494.0
374.27167	2165.9
377.22748	2392.2
377.23444	7544.7
377.24136	12840.7
377.24832	14994.2
377.25528	10545.3
377.26221	5593.7
377.26917	1508.3
379.25021	2223.7
379.2572	3524.8
379.26422	3989.7
379.27121	3221.7
379.27823	1778.7
383.21799	837.7
383.2251	2723.1
383.23221	8423.3
383.23932	26218.0
383.24646	57436.6
383.25357	91612.3
383.26068	100983.0
383.26779	69335.4
383.2749	36324.6
383.28201	9391.6
383.28912	784.3
387.25296	1173.9
387.26019	2775.2
387.26743	3868.7
387.27466	3579.0
387.28186	2118.6
389.23315	2609.0
389.24045	4341.8
389.24771	4821.0
389.255	3600.5
389.2623	1622.9
391.24326	2060.9
391.25061	3575.7
391.25793	4628.6
391.26526	4681.1
391.27261	3714.2
391.27994	2236.6
399.25235	1914.9
399.25992	3978.0
399.26749	5120.5
399.27502	4447.4
399.28259	2550.9
401.27206	1799.3
401.27966	3602.5
401.28729	4192.1
401.29492	3111.9
401.30255	1351.5
402.27234	1480.5
402.28	3095.6
402.28766	4257.9
402.29532	4149.2
402.30295	2839.7
402.31061	1235.8
411.24811	1470.1
411.25601	3125.3
411.26395	4237.2
411.27185	3921.9
411.27975	2448.8
415.23865	1804.7
415.24667	3621.8
415.2547	4760.8
415.26273	4232.5
415.27075	2321.2
423.36292	2037.3
423.37119	3791.6
423.37946	4804.6
423.3877	4174.2
423.39597	2341.8
426.27701	1721.6
426.28537	3257.5
426.2937	4075.9
426.30206	3640.8
426.31039	2350.7
429.26361	2480.3
429.27203	4142.1
429.28046	4591.0
429.28891	3371.6
429.29733	1417.0
439.27664	2327.3
439.28537	6994.3
439.2941	11283.5
439.30283	12515.9
439.31155	6010.3
439.32028	3250.8
439.32901	1168.7
445.29135	2185.9
445.30026	4586.6
445.30917	5945.6
445.31808	5154.6
445.32697	2915.6
445.33588	1032.7
453.29144	1483.1
453.3006	4034.2
453.30975	6459.3
453.31888	6949.1
453.32803	5161.6
453.33719	2525.5
454.29053	1503.2
454.29971	3157.1
454.30887	4165.4
454.31805	3781.5
454.32724	2319.3
457.27985	1918.6
457.28912	6624.9
457.2984	11981.0
457.30765	16640.2
457.31693	14125.5
457.3262	8306.0
457.33548	2897.2
457.34476	1178.3
475.3009	1815.9
475.31073	3512.6
475.32056	4520.1
475.33038	4139.9
475.34021	2654.1
484.31909	2260.0
484.32919	3371.1
484.33929	3599.1
484.3494	2765.2
484.3595	1415.8
490.30838	1732.8
490.31866	6648.9
490.32895	13695.7
490.33926	21274.0
490.34955	21754.0
490.35983	13980.6
490.37015	6655.4
490.38043	1101.4
503.3248	993.1
503.33551	2956.1
503.34622	4862.1
503.35693	5403.9
503.36765	4244.6
503.37836	2288.6
508.31912	2455.5
508.32999	7417.2
508.34088	12637.3
508.35175	16289.9
508.36261	12692.5
508.37347	7380.8
508.38434	2318.8
520.30865	1337.6
520.31989	3571.5
520.33112	10729.5
520.34241	19073.0
520.35364	26136.2
520.36487	22072.8
520.37616	13075.8
520.38739	4790.9
520.39868	362.4
521.34338	1462.2
521.35468	2915.8
521.36597	4127.3
521.3772	4362.7
521.38849	3450.4
521.39978	1959.3
526.32245	1879.2
526.33386	3405.6
526.34534	4001.5
526.35675	3194.6
526.36823	1596.4
549.33008	1698.3
549.34229	4427.4
549.35449	9532.2
549.3667	14762.3
549.37891	14407.5
549.39111	9163.3
549.40332	4243.2
549.41559	1244.7
564.35413	1984.1
564.36682	7245.1
564.37958	13274.6
564.39227	18684.7
564.40497	15871.6
564.41772	9287.9
564.43042	3221.5
564.44312	1432.9
567.328	30.4
567.34082	2841.3
567.35358	11421.7
567.36639	21668.2
567.37921	30700.2
567.39203	26028.5
567.40485	15500.9
567.41766	5699.4
567.43048	1391.7
582.34229	1764.0
582.35559	3975.3
582.3689	14502.8
582.38226	36958.5
582.39557	61302.7
582.40887	71676.0
582.42224	50649.3
582.43555	26842.1
582.44891	7334.4
582.46222	1932.9
583.3819	1419.0
583.3952	4790.2
583.40857	10983.6
583.42194	17743.7
583.4353	19939.5
583.44867	13909.8
583.46204	7358.4
583.4754	1757.7
585.35083	1777.5
585.36426	5430.4
585.37769	10444.4
585.39111	14805.5
585.40454	12197.8
585.41797	6883.4
585.4314	1931.7
600.30823	3345.0
600.3222	3851.9
600.33612	13613.6
600.3501	19647.6
600.36401	56246.3
600.37799	191553.3
600.39191	438197.3
600.40588	705573.9
600.4198	784067.6
600.43378	543617.8
600.44769	290496.9
600.46167	91422.9
600.47565	28351.0
600.48956	13633.2
600.50354	3417.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004S0
PEPMASS=600.420288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0084
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.1513; sirius atomic difference: 10C, 15H, 5N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004S0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004S0
SCANS=4109
ADDUCT=[M+H]+
EXACTMASS=599.41298809
FORMULA=N/A
SPLASH=splash10-05gj-0961000000-6c2f148ed9c8efaf9066
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
66.11772	83.0
75.77052	97.0
79.05547	164.0
80.74722	106.0
81.0721	115.0
82.05089	82.0
83.04955	144.0
83.08525	110.0
84.09238	79.0
85.03104	76.0
85.53502	93.0
87.21045	76.0
91.05219	479.0
92.05895	115.0
93.07065	1097.0
94.07951	111.0
95.04969	665.0
95.08516	901.0
96.08026	86.0
97.06688	557.0
97.10017	78.0
98.07204	77.0
99.04174	80.0
99.08172	87.0
100.60584	85.0
102.04553	79.0
102.82278	90.0
103.05322	186.0
105.03629	83.0
105.07037	2542.0
106.07416	375.0
107.04617	127.0
107.08557	3650.0
108.05224	93.0
109.06381	1252.0
109.10102	2186.0
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004S1
PEPMASS=600.420593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0084
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.1516) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004S1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004S1
SCANS=4110
ADDUCT=[M+H]+
EXACTMASS=599.41329326
FORMULA=N/A
SPLASH=splash10-0zmi-0982000000-b181dd41dd3cd81639d6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004S2
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004S3
PEPMASS=600.429932
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0086
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004S4
PEPMASS=600.431458
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0086
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.1625; sirius atomic difference: 8C, 19H, 3N, 1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004S4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004S4
SCANS=4113
ADDUCT=[M+H]+
EXACTMASS=599.42415752
FORMULA=N/A
SPLASH=splash10-0zmi-0982000000-59478924e4ebde5b91c0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=37.0087
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.1643; buddy atomic difference: 7C, 19H, 5N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004S5
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1473.95667	84.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004S6
PEPMASS=600.46759
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.1986; sirius atomic difference: 14C, 23H, 1N, -2O; buddy atomic difference: 14C, 23H, 1N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004S6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004S6
SCANS=4115
ADDUCT=[M+H]+
EXACTMASS=599.460290332031
FORMULA=N/A
SPLASH=splash10-0l70-1951000000-d7f4cb4718c11cfbdad0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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373.25305	5069.1
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387.2706	5188.1
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418.2821	3284.0
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420.3027	3984.9
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439.28192	5135.0
447.28833	3934.7
469.30835	6916.2
487.31824	35557.0
493.3287	5720.1
502.34067	6747.5
503.35037	44315.5
505.32965	28420.1
507.3446	11728.6
520.35242	14827.4
567.38037	3992.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004S7
PEPMASS=600.46875
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 173.1998; sirius atomic difference: 14C, 23H, 1N, -2O; buddy atomic difference: 8C, 23H, 5N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004S7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004S7
SCANS=4116
ADDUCT=[M+H]+
EXACTMASS=599.46145
FORMULA=N/A
SPLASH=splash10-0ab9-1940000000-2343e3f89284b7cfe932
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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121.1011	162361.8
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263.14737	7848.3
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283.20676	6659.7
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289.19681	14395.6
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294.20035	4700.8
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297.18433	10434.9
299.20157	18289.7
301.19583	7706.4
303.20193	6590.3
307.20538	9041.9
313.19754	4013.2
315.21133	5472.7
319.20428	6431.6
321.22241	7191.3
323.20285	4888.3
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333.22424	4644.5
337.216	5917.8
345.22104	8094.5
347.24042	5511.8
352.24078	12020.3
365.24799	7430.5
389.24191	4401.3
399.2738	4083.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004S8
PEPMASS=601.358866
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 174.0899) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004S8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004S8
SCANS=4117
ADDUCT=[M+H]+
EXACTMASS=600.35156639
FORMULA=N/A
SPLASH=splash10-0ufr-0597774000-2cc1f0284d4f86b27bcd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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123.12093	336.0
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125.09666	476.0
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END IONS

BEGIN IONS
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PEPMASS=601.425171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 174.1562; sirius atomic difference: 17C, 18H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004S9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004S9
SCANS=4118
ADDUCT=[M+H]+
EXACTMASS=600.417870898438
FORMULA=N/A
SPLASH=splash10-0fdk-0952111000-f88b4485e426da098633
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SA
PEPMASS=601.421287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 174.1523; sirius atomic difference: 12C, 18H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SA
SCANS=4119
ADDUCT=[M+H]+
EXACTMASS=600.41398687
FORMULA=N/A
SPLASH=splash10-0uk9-0895443000-55f204b28773293451d3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SB
PEPMASS=601.424683
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 174.1557; sirius atomic difference: 17C, 18H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SB
SCANS=4120
ADDUCT=[M+H]+
EXACTMASS=600.417382617188
FORMULA=N/A
SPLASH=splash10-0592-1942000000-31c74e3e88bbe9b201bf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
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CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=601.421509
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0284
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 174.1525; sirius atomic difference: 13C, 18H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SC
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INSTRUMENT_MODEL=impact
IONIZATION=ESI
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603.41541	112.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SD
PEPMASS=601.422001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 174.153) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SD
SCANS=4122
ADDUCT=[M+H]+
EXACTMASS=600.41470119
FORMULA=N/A
SPLASH=splash10-0udi-0796445000-27fe0db9ce971db65a09
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SE
PEPMASS=601.422119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 174.1531; sirius atomic difference: 17C, 18H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SE
SCANS=4123
ADDUCT=[M+H]+
EXACTMASS=600.414819140625
FORMULA=N/A
SPLASH=splash10-05gi-0952120000-bf08d1f31178d5d585d3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SF
PEPMASS=601.422363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 174.1534; sirius atomic difference: 12C, 18H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SF
SCANS=4124
ADDUCT=[M+H]+
EXACTMASS=600.41506328
FORMULA=N/A
SPLASH=splash10-00xr-0962100000-2a5d29bca1f9970cd52e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=601.423828
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 174.1548; sirius atomic difference: 17C, 18H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SG
SCANS=4125
ADDUCT=[M+H]+
EXACTMASS=600.416528125
FORMULA=N/A
SPLASH=splash10-0zgj-0952121000-c03f8b7118b853d0414d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SH
PEPMASS=601.4245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 174.1555) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SH
SCANS=4126
ADDUCT=[M+H]+
EXACTMASS=600.417199511719
FORMULA=N/A
SPLASH=splash10-0pir-0942111000-f192eb96cc7dda94f1d4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SI
PEPMASS=601.424805
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=50.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 174.1558; sirius atomic difference: 17C, 18H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SI
SCANS=4127
ADDUCT=[M+H]+
EXACTMASS=600.4175046875
FORMULA=N/A
SPLASH=splash10-0ac0-1930000000-e6e7d57620da90e4b81b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Orbitrap ID-X
IONIZATION=ESI
CHROMATOGRAPHY=LC
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79.05414	55921.8
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93.06976	175848.8
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95.04902	71958.1
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103.05403	13717.9
103.28014	2288.3
104.06202	3166.2
105.04466	15482.9
105.06977	277550.8
106.0733	3112.3
106.07754	3872.9
107.04909	8133.4
107.08541	196659.8
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111.08028	17429.0
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115.05413	18200.9
116.06202	11150.5
117.06978	68165.2
118.07784	5622.8
119.04911	4657.5
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153.09123	6833.4
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165.06984	26040.9
165.09096	83169.0
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167.08548	29219.2
167.10661	156548.5
167.11293	2052.1
167.14301	4996.8
168.09326	28747.5
169.10114	127417.9
170.10896	40076.5
171.08057	7367.4
171.11678	130770.2
171.1255	2783.1
172.08846	5709.6
172.12476	11082.0
173.09618	24243.1
173.13245	84369.7
173.4799	3940.7
173.48761	3132.1
175.11174	33243.1
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177.09099	3590.6
177.12726	9540.2
178.85609	2565.7
179.0854	44129.4
179.10623	3762.4
179.14294	3414.7
180.09334	23073.4
181.1012	62738.1
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183.08049	5998.2
183.11684	100503.0
184.12434	19171.3
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186.14027	5108.0
187.11169	19415.7
187.14816	35377.4
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191.10687	5736.1
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195.11684	88770.6
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196.12469	32475.8
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199.14813	48263.4
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312.1889	3191.2
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317.22653	7850.8
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323.2373	4517.3
325.21619	8922.6
326.2226	2822.7
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333.22202	7978.3
335.23688	11449.4
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339.21191	2911.7
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343.24188	9419.2
345.25986	3842.6
347.23688	11195.9
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351.23108	6289.9
352.23969	17225.7
353.24442	21232.4
355.24301	4716.1
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357.25806	11187.4
359.23676	6638.9
361.25299	19377.5
363.26657	3053.0
365.24765	15980.1
366.25357	5920.4
367.26331	50024.2
368.78186	2627.2
373.25235	7090.9
375.26834	27243.9
377.24899	4483.4
378.25253	2949.7
379.26312	13669.2
385.28857	7260.3
387.26932	3333.6
393.27917	4632.6
399.2666	5476.6
401.28506	6068.4
403.29944	9593.6
407.29706	3152.7
409.28537	3371.3
417.27921	4172.5
419.29428	4364.0
425.28104	4044.0
437.30594	4436.7
443.29236	2913.5
455.33136	3440.6
465.31589	2972.5
473.34128	27338.6
477.33383	4197.1
485.341	7388.0
491.35144	28410.8
503.35129	24121.9
504.35782	2851.6
508.35379	3452.1
509.3432	8052.3
521.35834	23422.9
547.39355	22660.3
565.35242	5601.4
565.40381	138334.6
583.41425	207482.6
601.32831	2732.5
601.37433	7544.7
601.42358	123442.5
601.51324	4825.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SJ
PEPMASS=601.42524
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 174.1562; sirius atomic difference: 17C, 18H, -3O); spectral match to CCMSLIB00005777287, Massbank:MSJ00114 Nostoxanthin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SJ
SCANS=4128
ADDUCT=[M+H]+
EXACTMASS=600.41793999
FORMULA=N/A
SPLASH=splash10-06e9-0962000000-50e40d24128ba947672e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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152.08124	107.0
153.08992	89.0
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156.09146	304.0
157.10075	2802.0
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585.41791	236.0
599.41034	409.0
600.41248	148.0
601.42517	389.0
602.43298	112.0
603.4231	185.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SK
PEPMASS=601.426926
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 174.1579; sirius atomic difference: 17C, 18H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SK
SCANS=4129
ADDUCT=[M+H]+
EXACTMASS=600.41962597
FORMULA=N/A
SPLASH=splash10-00e9-1962100000-93dcb05edd97989acf3b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1960.08936	256.0
1984.25977	276.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SL
PEPMASS=602.426636
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 175.1576; sirius atomic difference: 9C, 21H, 1N, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SL
SCANS=4130
ADDUCT=[M+H]+
EXACTMASS=601.419335742188
FORMULA=N/A
SPLASH=splash10-060r-0952110000-4fdc97608764d65318e6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=602.427246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 175.1582) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SM
SCANS=4131
ADDUCT=[M+H]+
EXACTMASS=601.41994609375
FORMULA=N/A
SPLASH=splash10-0ktb-0962121000-dd7a35493bf4e03d56b3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SN
PEPMASS=603.316526
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 176.0475) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SN
SCANS=4132
ADDUCT=[M+H]+
EXACTMASS=602.309225822869
FORMULA=N/A
SPLASH=splash10-066r-0951000000-4087c11a7c8beca2a14f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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104.13321	2696.7
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113.02328	96225.8
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115.03895	27531.6
115.05422	27246.2
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116.73195	3317.3
117.06984	276863.5
118.07323	12499.4
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120.08884	8793.5
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122.06837	3379.9
122.10458	4096.5
123.00749	13273.8
123.044	165886.4
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123.11675	14293.7
124.04773	3290.9
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145.06473	108867.1
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147.08038	199799.0
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267.1019	5286.5
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275.09134	60080.8
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275.14209	15211.5
275.17908	27531.9
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277.1225	21570.4
277.15857	19072.4
277.19492	34447.7
278.19888	5355.4
279.10159	6904.3
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279.13828	13336.6
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280.17825	8654.0
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283.14828	12090.0
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287.12762	9549.2
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298.18802	23120.4
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310.15216	6210.3
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313.15909	7174.8
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315.17419	5478.9
317.11749	6211.3
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319.13281	6603.8
319.16959	8239.8
319.20541	33105.9
321.09607	6166.0
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321.16568	6827.1
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323.1123	52245.6
323.12857	5681.7
323.1644	7185.2
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323.2001	23305.7
324.11591	11142.9
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327.12268	12021.6
327.13953	7487.8
327.15756	26604.1
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327.21094	3972.7
329.1369	4042.7
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331.13339	6449.8
331.15149	4957.1
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331.20474	5785.5
332.17313	6708.2
333.14792	5621.0
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333.22067	3444.7
335.16278	6735.8
335.20129	4495.9
337.14319	7737.3
337.21564	4504.0
339.17621	4353.2
339.19379	4621.3
339.21185	7015.7
340.14355	3557.7
341.12189	17012.1
341.1535	6742.6
341.19	5478.0
343.16946	10775.7
343.2056	4167.8
345.1492	6153.5
345.18521	8947.8
347.12805	8521.7
347.16467	12732.6
347.20053	52414.0
348.20468	9101.1
349.14496	6665.4
349.17978	47238.3
349.21649	12960.6
350.18307	5140.5
351.16003	4032.8
351.19556	9931.1
353.15457	6118.4
353.84427	3650.2
355.13162	3783.7
355.20749	4130.0
355.24191	5607.2
357.18533	5517.8
357.22177	9371.0
359.16531	4568.7
359.20029	9903.5
361.14291	8969.8
361.1795	6284.8
363.15878	5029.8
365.17456	7152.3
365.21069	106300.4
366.21448	14628.0
367.15295	6520.3
367.18774	17361.9
367.22668	6309.3
369.1843	6898.8
369.20459	4834.0
371.16531	6786.0
371.20123	3956.9
373.14322	7097.1
373.21667	7405.3
373.25296	4283.6
377.17374	3698.1
377.21185	6584.9
381.18576	4808.4
381.2218	7224.1
383.14957	8546.6
383.20035	4281.6
383.22101	49007.2
384.22574	5079.8
385.18048	3631.1
385.21985	18948.2
387.15808	5422.0
387.19537	4511.4
391.22583	16792.1
393.18643	5000.9
399.23209	3461.8
399.26901	6313.1
401.15939	10044.7
401.2114	4921.8
401.24771	5609.6
403.22659	38264.9
404.22968	5888.8
411.19507	7955.7
413.21072	7349.2
415.26324	6033.2
417.1698	4269.5
419.18771	3500.8
419.22235	3024.5
419.25757	3485.1
421.18121	6934.5
421.23605	15146.9
423.18161	4347.4
423.26831	2965.5
425.24628	6084.8
427.1918	3317.4
427.22763	8056.2
429.20612	9774.7
431.18484	5723.3
431.22067	5392.8
437.19711	3622.5
439.18997	9397.4
441.27713	4678.7
442.20789	3546.6
443.25827	12426.3
445.23743	6339.8
446.24347	3419.8
447.34656	9163.5
448.34906	3361.5
449.24887	14473.0
451.26111	5192.6
457.20114	12434.9
461.26849	17776.9
462.27292	4458.2
463.24789	5878.0
467.25894	21442.0
468.25714	4591.0
469.24109	3649.1
469.27463	20311.6
470.27875	6420.2
471.25345	4913.3
475.21231	17308.2
476.21573	5920.2
477.24255	16975.5
478.24442	4563.0
479.27856	13734.8
480.28522	3698.0
485.26736	15077.8
486.27197	3816.8
487.28378	24616.3
488.28656	7136.4
489.26251	5905.8
493.22214	13077.4
495.25262	41578.1
496.25565	9492.6
503.27945	8080.4
505.29419	14515.7
511.23206	9328.1
513.26331	63278.3
514.26636	12120.8
517.2771	3622.5
531.27368	96272.9
532.27716	25214.6
549.284	86845.4
550.28601	20130.6
567.29474	44121.1
568.29767	5150.5
585.30646	6443.6
616.96289	3189.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SO
PEPMASS=603.317345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 176.0483) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SO
SCANS=4133
ADDUCT=[M+H]+
EXACTMASS=602.310044686973
FORMULA=N/A
SPLASH=splash10-014r-0931000000-2021f49f11ba865911a3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.35723	1554.0
103.05403	2176.2
105.07003	32947.0
105.52946	1688.7
107.04937	8530.8
107.08567	21386.5
109.06493	16782.8
109.1013	26009.0
111.04411	5707.3
111.08057	6040.5
113.02332	12513.4
113.05986	11138.1
113.09618	2487.3
115.03899	3781.3
115.05418	3846.2
116.07074	2540.3
117.07001	31455.0
118.07335	2247.7
119.04918	3581.4
119.08567	22808.9
120.08912	2128.5
121.06493	11838.9
121.10127	14438.6
123.00775	2214.2
123.04436	18921.7
123.08056	10090.5
123.11701	3029.3
125.02354	1802.3
125.05984	7114.0
128.06242	2330.6
129.06544	3266.5
129.06998	29351.0
130.07314	2760.2
131.04941	2827.6
131.08565	30528.4
132.08882	1993.2
133.0648	8398.8
133.08595	1963.1
133.10124	20532.6
135.08032	5270.6
135.11687	7190.1
137.05988	11163.6
137.09627	2128.9
139.03914	37676.8
139.07544	7467.6
140.04248	4822.9
141.01817	3965.7
141.0547	29602.7
141.06998	11022.3
142.07748	2171.3
143.08571	23686.5
145.06496	11324.6
145.10136	21258.3
147.04414	2242.2
147.08069	18559.9
147.11705	15281.6
148.08371	2329.2
148.12015	1755.8
149.06001	20146.6
149.09622	3588.8
149.13249	3858.6
151.03934	4187.7
151.07538	3607.0
151.11171	1769.3
153.06982	2682.6
155.07047	13053.3
155.08574	22218.2
157.06512	9761.2
157.08626	3365.0
157.10138	14866.8
159.0807	5410.3
159.11717	13296.2
160.12088	2097.9
161.05983	2973.2
161.1326	5876.5
163.07567	18474.4
165.05489	25500.0
165.06966	2047.2
165.08472	2479.2
165.09132	32457.3
165.09808	2347.6
165.12799	2221.8
167.07057	63214.4
167.08569	13654.7
168.07401	2704.3
169.06509	3623.0
169.10161	16152.0
171.08051	6637.0
171.117	17096.1
173.05975	4632.6
173.09668	3322.7
173.13287	9727.9
174.11343	2040.9
175.07562	8680.4
175.14824	2955.2
177.05487	13433.5
177.09113	2214.5
177.12697	1959.6
179.08572	7040.9
181.08571	7051.3
181.10161	12548.0
183.06534	24602.6
183.08057	6381.5
183.10176	18004.6
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550.289	4236.8
567.29602	11512.1
568.30011	2768.4
585.30615	2682.2
603.34729	3127.6
604.29694	2007.8
END IONS

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357.22018	2765.2
408.16513	10437.2
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413.28357	4821.5
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456.32584	28223.3
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469.20258	2090.6
474.33704	13394.2
475.33945	3089.3
605.39471	13129.4
606.40051	2012.8
END IONS

BEGIN IONS
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SQ
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END IONS

BEGIN IONS
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COLLISION_ENERGY=38.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 182.0215) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SR
SCANS=4136
ADDUCT=[M+H]+
EXACTMASS=608.28315001
FORMULA=N/A
SPLASH=splash10-0079-0554931000-cd914e376e9f71c6d78e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SS
PEPMASS=609.3574
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 182.0884) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SS
SCANS=4137
ADDUCT=[M+H]+
EXACTMASS=608.3501
FORMULA=N/A
SPLASH=splash10-0541-1961000000-5992c91271409ea54c3d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04478	35461.2
79.05492	33876.3
81.03398	3439.2
81.07054	43492.9
83.04975	173721.3
83.08602	14690.9
85.02892	7191.8
85.06564	20344.8
85.0763	4409.7
87.09247	3919.2
87.9455	2699.6
89.06039	3592.1
91.05483	50113.0
93.03401	3169.7
93.0704	72855.2
95.0497	108650.5
95.05581	5192.3
95.08607	53555.1
97.06527	24820.8
99.04456	10489.1
99.0811	5880.7
101.06039	4711.2
102.13074	2715.2
103.05502	3041.8
105.03391	3070.5
105.07027	82709.7
107.04961	13254.5
107.08596	112463.3
109.02861	8075.0
109.06521	87577.9
109.10159	61077.3
109.1069	2046.9
111.04491	6843.2
111.08076	70194.5
113.0601	12459.0
115.05443	4734.4
115.0758	6125.1
116.06277	3045.0
117.07016	25009.3
119.0495	10334.6
119.08582	123581.6
121.06509	90923.6
121.10139	76895.3
122.07298	5182.0
122.10455	3045.3
123.0443	11204.0
123.08071	65549.6
123.11708	9367.3
125.06006	12608.5
125.09634	55428.9
127.0754	26984.0
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130.07782	4724.8
131.08572	65067.6
133.06522	24601.9
133.09381	2213.7
133.1013	132316.1
135.04445	10703.9
135.08058	154765.6
135.11676	25753.8
137.05988	10801.4
137.09616	76386.2
137.10635	5695.2
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141.09085	5038.3
142.0777	14539.9
143.08569	66928.7
143.09602	5574.8
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145.06474	18289.1
145.08994	5584.6
145.10118	90389.3
145.11229	5375.7
146.07262	3277.7
147.08057	85977.0
147.09233	6355.2
147.11691	52172.0
149.05984	38307.1
149.09624	135450.7
149.13277	5810.3
151.07523	18436.8
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152.11621	2846.7
153.0713	4660.8
153.09103	100263.4
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155.10716	3711.9
156.09383	21785.1
157.06551	7039.1
157.1013	103253.6
158.0731	3899.3
158.10858	13281.6
159.08061	79423.1
159.11705	74577.0
160.08842	10208.8
161.05977	10789.1
161.09619	103019.7
161.13266	22326.0
162.10272	3529.3
163.07542	80448.7
163.11162	43417.3
163.14818	3905.5
165.07027	6441.6
165.09117	48235.9
165.12759	9731.9
167.08533	18608.0
167.1071	20308.7
168.09328	6590.4
169.06519	8195.2
169.1011	59574.1
170.10936	21043.5
171.08058	26823.1
171.11679	101819.9
172.08827	15538.0
172.12318	5402.6
173.06044	11783.7
173.09627	79772.0
173.1326	72640.2
174.10414	10859.5
175.07539	79238.3
175.11188	42522.3
175.14864	11207.0
177.09106	22021.2
177.12834	15863.0
179.08565	15695.1
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180.09309	11879.3
181.08678	3895.9
181.10135	47282.9
181.12224	5579.9
182.10887	14399.7
183.0806	32687.0
183.11691	86517.5
184.0882	5192.8
184.12399	12348.5
185.09651	41496.8
185.13235	54502.5
186.10411	21570.2
187.07552	10332.2
187.11192	125910.6
187.14807	13085.9
189.09096	19999.0
189.12729	60688.1
191.0865	6178.1
191.10667	10731.9
191.14314	14838.4
192.09357	8066.6
193.10139	47738.4
193.12007	5291.5
194.10895	13415.6
195.08121	9430.7
195.10101	3766.7
195.11693	84198.2
195.1355	5769.7
196.08763	6838.7
196.12457	12176.5
197.09607	49335.1
197.1326	85867.2
198.10417	10979.7
198.13771	4449.0
199.07455	4570.7
199.11201	69856.6
199.14819	21371.9
200.11896	11053.4
201.09053	15551.2
201.12752	92741.9
202.0985	3172.1
202.13358	4996.1
203.10649	15406.6
203.1434	32466.6
205.10126	8897.7
205.1223	71372.0
205.14076	5351.4
205.15823	5066.7
206.10896	8762.3
206.1268	4507.8
207.11707	77757.8
207.13626	4263.9
208.12463	20452.9
209.09659	33293.2
209.13257	64522.1
210.1051	18414.9
210.14001	17789.2
211.11192	135572.6
211.14703	33091.2
212.1194	9032.1
212.15392	4167.9
213.09207	18411.8
213.12759	45138.4
213.16357	6537.1
215.1076	20345.1
215.14282	28668.1
216.09535	4071.2
217.10284	7236.3
217.12289	15739.7
217.15865	6866.7
218.10892	7239.3
219.11708	24538.3
219.13844	32496.8
220.12445	20767.6
221.09619	13653.2
221.13345	57406.6
221.15404	11915.5
222.10455	10172.8
222.13988	16673.8
222.15929	3759.1
223.07828	3996.4
223.11211	101289.3
223.14809	42635.8
224.11899	14893.3
224.15453	4353.0
225.09259	21216.7
225.12756	79185.8
225.16158	16045.2
226.13464	11437.4
227.10715	37123.8
227.1431	36325.3
229.12253	41683.1
229.15884	12716.6
230.10863	4315.2
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231.1376	46381.5
232.12511	13321.3
233.09599	8418.2
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233.15392	8026.6
234.10425	6455.5
234.14038	14975.3
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235.14871	35544.2
236.11952	11479.1
236.15605	4934.2
237.09171	5351.3
237.12753	46951.1
237.16449	23348.9
238.13503	11820.7
239.10651	58243.5
239.14328	37000.7
239.18028	10076.0
240.11461	3840.7
240.15045	5282.5
241.12259	16758.4
241.15863	13602.6
243.11873	5091.3
243.13782	15410.9
244.12505	10397.1
245.13336	20780.1
245.15361	7064.3
246.10342	3740.5
246.13966	15010.7
247.11107	12655.2
247.1499	34550.5
248.12016	6615.0
248.15495	15065.6
249.09151	3556.9
249.12762	25595.8
249.164	41041.6
250.13539	10844.1
251.10596	15069.6
251.14345	37832.8
251.18051	17246.8
252.14987	7786.2
253.12181	28569.7
253.15869	52140.5
255.13857	7984.6
255.17473	18488.5
256.12305	5649.4
257.13293	12270.1
257.15625	6446.1
258.13977	14093.3
259.11188	9328.3
259.14938	21821.6
260.11975	6093.9
260.15585	17037.0
261.12869	20931.7
261.16415	45015.8
262.13544	10760.4
262.16855	5624.1
263.10583	7023.1
263.14459	30504.0
263.17905	22648.2
264.15173	8220.8
265.12323	12064.5
265.15891	40236.3
265.19058	6542.1
266.16742	5266.1
267.1026	3416.4
267.13776	13052.5
267.17441	29786.8
269.15466	20614.9
269.18301	4205.8
271.14716	12748.8
271.17053	8872.7
272.12112	3727.9
272.15622	9399.6
273.12714	8821.2
273.16367	27623.7
274.13495	12124.9
275.14301	30942.5
275.17902	22768.6
276.15005	17173.9
276.18353	6412.5
277.12415	7754.5
277.15872	29668.2
277.19479	13735.6
278.16473	9428.1
279.13876	9706.8
279.17444	31387.3
281.15417	20236.1
281.19003	19548.3
282.13559	3544.1
282.16257	3900.8
283.17163	32677.8
285.12909	6192.6
285.16174	9081.5
285.18701	8869.7
286.13721	5580.0
286.16855	5580.0
287.14325	25133.3
287.17972	16461.3
288.15091	6616.5
288.18735	4370.5
289.12299	8565.6
289.15851	35296.9
289.19153	7407.6
290.16693	6738.6
291.13803	11654.9
291.17429	48641.9
293.15332	11240.0
293.18964	30449.7
294.16238	3510.9
295.17114	43696.3
297.1575	5888.8
297.18939	15473.9
298.1709	6135.7
299.13895	7304.2
299.16904	13061.5
301.15399	14946.5
301.19058	7075.7
302.16611	6318.4
303.13712	11625.8
303.17462	15528.1
304.14645	5599.5
304.17953	4060.4
305.15417	17077.6
305.18906	10347.9
307.13892	5504.5
307.17065	55496.7
307.20499	7870.2
308.21204	22783.0
309.18732	38774.7
310.16623	4054.8
311.16583	19782.7
312.18655	6019.7
313.12357	4587.4
313.185	17371.9
314.16479	5874.3
315.14114	5562.1
315.17456	10411.7
315.20752	6646.5
317.15265	12393.9
317.18964	10673.8
319.16907	8996.6
319.20529	7238.8
321.18619	6737.0
323.16907	6313.2
324.18823	3814.6
325.18741	7030.1
327.17352	9646.4
327.20947	10275.8
328.18195	8373.5
329.19073	19434.6
329.22452	5169.0
330.19501	6173.9
331.17035	6148.2
331.20609	11006.2
333.14825	4959.0
333.18509	5045.4
333.22101	5397.2
335.20352	6423.6
337.18701	4835.8
338.16687	5207.7
339.17154	6270.3
339.21149	4434.0
340.1843	3993.8
341.18509	6212.9
342.19855	4375.4
343.16812	5827.0
343.20538	11449.4
345.18317	9310.2
345.22171	11596.2
347.2023	23560.8
348.20447	3756.3
349.21753	6866.7
351.17166	3647.2
353.18658	7526.2
354.19711	5416.7
355.20248	7551.0
357.18427	9536.7
357.2215	7394.4
359.20007	13805.0
360.20853	7764.6
361.21732	30113.1
363.19394	7302.5
363.23544	4700.7
371.19821	14580.7
373.21875	16115.4
377.21445	9887.4
379.23154	6549.0
381.21313	4929.0
383.19693	5380.7
383.23953	4855.6
385.21475	9753.5
387.2327	7942.3
389.20963	15434.4
391.22858	5590.4
393.20941	4266.5
401.20749	5463.2
403.22586	4318.1
407.22504	4763.9
409.25189	7040.1
411.27371	5303.1
413.24872	12478.2
419.23221	4280.1
421.2547	5373.8
423.22845	3664.7
425.28897	5357.8
427.26727	5725.4
429.23856	7268.3
430.25159	4234.1
431.25775	4133.3
437.24945	11421.8
438.25549	6476.5
439.26453	9651.8
443.25778	5344.8
447.25452	4409.7
447.34692	12725.8
449.2627	3629.2
453.24072	7118.9
455.25781	38378.4
457.27249	22784.5
471.25986	4385.5
487.28354	6236.7
489.27673	7397.1
493.27109	5121.9
507.28967	12297.5
509.30392	3397.8
511.28201	4461.7
513.2973	5894.8
517.27545	9377.6
531.32831	3776.3
535.28503	23795.8
545.33496	4178.7
551.31531	4472.9
559.35376	11288.1
563.35083	14744.1
573.3374	34989.9
577.36859	21248.3
581.3587	5333.9
591.34637	84584.9
609.35864	110785.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ST
PEPMASS=609.362666
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 182.0937) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ST
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ST
SCANS=4138
ADDUCT=[M+H]+
EXACTMASS=608.355365650267
FORMULA=N/A
SPLASH=splash10-05o0-0941000000-0a2b583d408a6db19054
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05951	2329.4
103.05425	5223.8
105.03338	5840.4
105.06985	167721.7
106.07315	4876.8
107.04909	26212.9
107.08547	174278.8
108.08877	8847.2
109.02837	4841.4
109.06475	56348.5
109.10115	101922.3
110.10452	5900.7
111.04417	5651.3
111.08035	6688.7
111.11687	4748.6
113.05959	9215.5
115.05418	15975.6
116.06154	3243.7
117.06979	265396.1
118.07323	16826.6
118.07686	3576.4
119.04911	28371.2
119.08548	301439.5
120.05223	3438.4
120.08883	16731.1
121.0647	69388.8
121.10107	141082.0
122.10445	10900.2
123.04395	13443.1
123.08032	25303.9
123.11673	85640.4
124.12009	7884.6
125.02332	5313.6
125.05963	36038.4
125.09605	9786.9
126.06312	2210.8
127.03888	8920.2
127.07525	56235.2
128.06194	9124.2
129.05435	2590.2
129.06973	46596.9
130.07317	5009.2
130.07747	4463.3
131.04927	11056.5
131.08545	131379.4
132.08879	10472.5
133.06473	27411.5
133.10107	183126.8
134.1044	10552.4
135.04405	9822.3
135.07509	2803.2
135.08035	72148.5
135.1167	136685.2
136.08372	6201.5
136.1201	8947.9
137.05966	43005.1
137.09602	59910.6
137.13229	20366.3
138.06287	5114.8
138.09929	2708.7
138.39554	2244.0
139.07529	7817.6
139.11174	10016.5
141.05458	4594.1
141.0697	20934.5
141.09079	6714.1
142.07764	5950.5
143.07031	19000.5
143.08546	78429.1
144.08864	6091.4
144.0937	3964.8
145.06474	69461.0
145.10107	130744.8
146.06804	2766.1
146.10445	7669.5
147.08034	58920.3
147.11673	101447.5
148.08379	5138.1
148.11984	6948.0
148.12459	7998.2
149.05966	15681.4
149.0961	22093.4
149.13246	47561.7
151.03879	3371.9
151.07527	21810.4
151.11168	13885.9
153.0545	8753.0
153.06975	3506.7
153.09088	26507.0
153.1275	2084.0
155.07059	5380.3
155.08551	30562.5
155.10632	4092.6
156.08835	3063.8
156.09386	2817.8
157.0647	11336.6
157.10118	62516.0
158.10458	9169.6
159.08047	18576.8
159.11681	84702.0
160.11992	6030.8
161.05943	10116.9
161.09608	58855.4
161.13242	61955.1
162.09946	6115.6
162.13547	4877.3
163.07532	71564.0
163.10538	3832.5
163.11172	34057.1
163.14801	16898.7
164.07858	2890.4
165.05447	3052.5
165.06976	3205.5
165.09094	88497.1
165.12759	2803.8
166.09433	4858.3
167.07024	6626.7
167.08528	15066.6
167.10663	2759.2
169.0648	5830.7
169.08585	22012.4
169.1011	52258.0
170.10437	3208.6
171.06502	5310.6
171.08037	20352.8
171.11674	92765.9
172.11984	5915.0
173.05963	7023.7
173.09608	16645.6
173.13245	74263.4
174.09914	3018.4
174.14061	5893.0
175.07523	23814.8
175.11174	16870.9
175.14807	114517.9
176.15141	5763.2
177.0544	5716.8
177.09097	24683.0
177.12749	4532.9
177.1638	3884.5
178.09412	2405.8
179.07034	4535.1
179.08517	13371.0
179.10657	62552.7
180.10991	4734.5
181.08585	28007.3
181.10104	39260.0
181.12227	8229.7
182.0894	2545.5
182.10416	3176.0
183.08022	10913.9
183.1015	334331.8
183.1162	52070.0
184.10475	23824.9
184.11969	3295.4
185.05977	2725.9
185.09605	21561.9
185.13226	51957.2
186.13545	5564.0
187.0752	16190.2
187.11168	20937.2
187.14799	44564.2
188.15117	3468.6
189.09094	45678.8
189.12733	40809.4
189.16345	32233.5
190.09428	5092.7
190.13054	4524.6
191.07036	4980.6
191.08537	5389.7
191.10634	21974.9
191.14299	8159.6
193.08626	10478.3
193.10094	21386.5
193.12169	3303.4
195.08008	7073.9
195.1015	6896.6
195.11668	40455.5
196.12019	3290.4
197.08084	3851.3
197.09602	15893.1
197.11728	20269.5
197.1322	26247.7
198.13554	3269.4
199.07545	11331.6
199.09665	24875.8
199.11143	30575.6
199.14792	28647.2
200.15582	4439.5
201.09102	26569.0
201.11203	34289.4
201.12666	12014.9
201.1636	79961.5
202.09416	3870.2
202.16695	8535.8
203.07007	5250.1
203.10638	35252.2
203.14313	7905.7
203.17931	3107.7
204.11012	8707.2
205.08557	6775.2
205.10127	11648.8
205.12212	12827.5
207.10138	18680.4
207.11656	23239.9
207.13774	6046.6
208.12021	2545.1
209.0961	8925.3
209.11717	23978.9
209.13228	29459.3
211.07527	3511.8
211.09642	2854.0
211.11168	27662.0
211.14813	24036.6
212.11472	2662.3
212.15224	2629.5
213.09097	23271.2
213.12714	16303.3
213.16353	13030.9
215.10657	33111.7
215.14291	6520.0
215.17949	26105.6
216.11009	4062.1
217.08594	5626.4
217.10127	6329.6
217.12231	40463.2
217.15858	9173.6
218.12585	2931.7
219.10153	12563.9
219.11702	13693.5
221.09618	3437.6
221.11676	5124.4
221.12177	2221.7
221.13254	31771.8
222.13649	2084.6
223.09567	2187.3
223.112	12462.4
223.13255	3551.0
223.14816	18374.3
224.15073	3827.0
225.09087	7819.9
225.11212	11655.3
225.12756	15792.9
225.16374	23595.0
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227.10687	33586.2
227.12785	24394.5
227.14267	10562.4
227.17938	58931.4
228.13113	3981.3
228.18291	4783.1
229.08554	2790.9
229.12234	61498.1
229.15913	5169.7
229.19504	26603.6
230.12585	6577.6
230.19868	2659.5
231.10172	7975.8
231.11664	9484.5
231.13812	9233.8
233.09595	2286.6
233.11717	11344.9
233.13245	17247.9
234.11996	2265.0
235.09615	5640.1
235.1113	8363.4
235.1328	62869.6
235.14795	26777.1
236.13638	7975.6
236.15224	2660.2
237.09077	2587.0
237.11063	2876.6
237.12737	13702.9
237.16377	12106.5
239.10667	18441.5
239.1433	12528.5
239.17934	15951.6
241.12219	32200.5
241.14459	2114.9
241.15843	9190.1
241.19508	5952.1
242.11012	2657.0
242.12605	4883.3
243.10156	8065.5
243.13783	17350.0
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417.24268	3095.1
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427.26202	2774.3
435.28705	4293.9
437.23227	2333.3
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445.23721	7486.2
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447.3465	6615.2
448.34973	3213.1
455.29431	7800.6
457.30991	5525.9
463.25021	3411.6
463.28433	8162.2
464.28702	3129.4
465.27905	3132.3
473.30493	10908.5
474.30673	3242.8
475.32086	12514.2
481.25916	5137.6
483.28827	12012.9
484.29202	5865.5
491.3143	8596.1
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501.29968	29708.2
502.30176	6554.7
507.25891	3379.0
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511.34171	7670.1
519.30981	43971.9
520.31299	7676.1
529.35004	3735.1
537.3208	34592.5
538.32422	8554.3
555.33069	20911.3
556.33374	5644.5
573.34167	14413.5
574.34387	3302.6
591.35187	7307.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SU
PEPMASS=609.43629
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 182.1673; sirius atomic difference: 14C, 18H, 2N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SU
SCANS=4139
ADDUCT=[M+H]+
EXACTMASS=608.42898999
FORMULA=N/A
SPLASH=splash10-03di-0787935000-9ef90d42150a39814c32
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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620.30829	40.0
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683.82141	20.0
690.18365	20.0
693.28424	64.0
715.78894	20.0
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759.48059	112.0
765.7226	20.0
773.36615	20.0
780.36444	124.0
781.08099	176.0
787.5672	68.0
804.85565	20.0
843.57758	88.0
897.08228	20.0
907.41882	20.0
909.48608	124.0
960.55646	20.0
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1135.75732	136.0
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1246.28979	20.0
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1306.42126	20.0
1316.51489	20.0
1402.0835	60.0
1642.71167	20.0
1718.0885	20.0
1863.71326	84.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SV
PEPMASS=611.372586
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 184.1036); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SV
SCANS=4140
ADDUCT=[M+H]+
EXACTMASS=610.365285903467
FORMULA=N/A
SPLASH=splash10-0c0r-0930000000-2d3f536b7b6b52eef603
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05405	1960.2
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105.06985	45042.5
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121.10111	35909.5
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123.11671	33282.2
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128.0619	3734.8
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131.08548	57739.8
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134.06799	2227.3
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135.08035	15169.8
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137.13242	10612.8
139.11165	3635.2
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157.10124	24787.1
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170.10373	1977.9
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174.09984	2681.8
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181.10095	21399.6
182.0723	2001.3
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183.11681	17306.7
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187.11179	10549.4
187.14798	6752.7
189.09094	5565.2
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191.08554	4543.8
191.1067	2874.8
191.14294	18344.0
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193.10083	9915.0
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195.1165	15073.6
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199.11171	18533.5
199.14803	11029.6
201.09135	8022.1
201.12714	6142.5
201.16359	5030.4
203.10663	6214.0
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205.1582	2411.1
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209.13249	13096.1
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215.1431	7513.7
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219.1015	2235.6
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220.43036	2017.3
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361.18005	2323.6
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594.36572	7592.2
611.3728	73009.7
612.3761	26191.1
618.49774	1899.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SW
PEPMASS=613.345778
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 186.0768; sirius atomic difference: 16C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SW
SCANS=4141
ADDUCT=[M+H]+
EXACTMASS=612.338477958097
FORMULA=N/A
SPLASH=splash10-052e-2930000000-cb6d0f69bd4c450296b0
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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535.31439	44085.7
553.3255	169234.0
595.33221	9860.0
613.34497	73663.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SX
PEPMASS=613.353577
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 186.0846; sirius atomic difference: 16C, 10H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SX
SCANS=4142
ADDUCT=[M+H]+
EXACTMASS=612.346276660156
FORMULA=N/A
SPLASH=splash10-0udi-0973130000-02263dd95486bba49027
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SY
PEPMASS=613.350534
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 186.0815) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SY
SCANS=4143
ADDUCT=[M+H]+
EXACTMASS=612.34323386
FORMULA=N/A
SPLASH=splash10-05o1-1795210000-799647012088a166abfd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004SZ
PEPMASS=613.351796
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 186.0828; sirius atomic difference: 16C, 10H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004SZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004SZ
SCANS=4144
ADDUCT=[M+H]+
EXACTMASS=612.34449593
FORMULA=N/A
SPLASH=splash10-0nt9-0793100000-4f2008abc614eabfe908
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004T0
PEPMASS=613.351052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 186.0821) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004T0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004T0
SCANS=4145
ADDUCT=[M+H]+
EXACTMASS=612.34375215
FORMULA=N/A
SPLASH=splash10-006t-0894100000-64730abae332ab805b20
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 186.0821) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004T1
SCANS=4146
ADDUCT=[M+H]+
EXACTMASS=612.34383525
FORMULA=N/A
SPLASH=splash10-052b-1795310000-2f507f4d0f7d4affef53
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004T2
PEPMASS=613.351137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 186.0821; sirius atomic difference: 14C, 12H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004T2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004T2
SCANS=4147
ADDUCT=[M+H]+
EXACTMASS=612.34383729
FORMULA=N/A
SPLASH=splash10-06y9-1795200000-30eef83464c95f233e2d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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BEGIN IONS
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000004T4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004T4
SCANS=4149
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 186.0823); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000004T5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004T5
SCANS=4150
ADDUCT=[M+H]+
EXACTMASS=612.34402532
FORMULA=N/A
SPLASH=splash10-0592-1895210000-e5f791bda74435742c65
MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
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DATACOLLECTOR=helenamrusso
SMILES=N/A
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INCHIAUX=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004T7
PEPMASS=613.351857
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 186.0829) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004T7
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FORMULA=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004T8
PEPMASS=613.351995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 186.083; sirius atomic difference: 16C, 10H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004T8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004T8
SCANS=4153
ADDUCT=[M+H]+
EXACTMASS=612.34469541
FORMULA=N/A
SPLASH=splash10-00xs-2984210000-c73f582ccddc31159b2d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 186.0831) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004T9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004T9
SCANS=4154
ADDUCT=[M+H]+
EXACTMASS=612.34475486
FORMULA=N/A
SPLASH=splash10-05fr-1895310000-6be1d0df75216d19f21b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=613.352383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 186.0834; sirius atomic difference: 10C, 10H, 4N, -2O, 1S); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TA
SCANS=4155
ADDUCT=[M+H]+
EXACTMASS=612.34508275
FORMULA=N/A
SPLASH=splash10-05fs-1896210000-fcd8d801916ac4d2a01b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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PEPMASS=613.352476
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 186.0835); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TB
SCANS=4156
ADDUCT=[M+H]+
EXACTMASS=612.34517633
FORMULA=N/A
SPLASH=splash10-00di-1895210000-2d9448f15bfacafac236
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 186.0837; sirius atomic difference: 10C, 10H, 4N, -2O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TC
SCANS=4157
ADDUCT=[M+H]+
EXACTMASS=612.34542121
FORMULA=N/A
SPLASH=splash10-00ds-1895200000-cee76ff417a6bf2ace7b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004TF
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INCHI=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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BEGIN IONS
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INCHI=N/A
INCHIAUX=N/A
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END IONS

BEGIN IONS
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PEPMASS=615.401855
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 188.1329; sirius atomic difference: 15C, 18H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TH
SCANS=4162
ADDUCT=[M+H]+
EXACTMASS=614.39455546875
FORMULA=N/A
SPLASH=splash10-053r-0963121000-0a4744a2029b06ef3fb4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004TI
PEPMASS=615.43929
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 188.1703; sirius atomic difference: 10C, 24H, 2N, -1O, 1S); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TI
SCANS=4163
ADDUCT=[M+H]+
EXACTMASS=614.43199005
FORMULA=N/A
SPLASH=splash10-059t-1972100000-623c0d55c6964d19f525
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=615.4393
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 188.1703; sirius atomic difference: 10C, 24H, 2N, -1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TJ
SCANS=4164
ADDUCT=[M+H]+
EXACTMASS=614.43200001
FORMULA=N/A
SPLASH=splash10-05fs-1973100000-0cddfd78c2d7cf9caa01
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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PEPMASS=615.440097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 188.1711; sirius atomic difference: 12C, 20H, 4N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TK
SCANS=4165
ADDUCT=[M+H]+
EXACTMASS=614.43279695
FORMULA=N/A
SPLASH=splash10-0bta-1972100000-3411a2f03d7d9fb85872
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004TL
PEPMASS=615.440019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 188.171; sirius atomic difference: 9C, 16H, 8N, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TL
SCANS=4166
ADDUCT=[M+H]+
EXACTMASS=614.43271895
FORMULA=N/A
SPLASH=splash10-0592-1973100000-a6bba9e1c83b89306db4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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1939.25061	192.0
1948.85681	200.0
1993.28369	248.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004TO
PEPMASS=617.331623
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 190.0626; sirius atomic difference: 11C, 10H, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TO
SCANS=4169
ADDUCT=[M+H]+
EXACTMASS=616.32432279054
FORMULA=N/A
SPLASH=splash10-014i-0941000000-f2f3decc3f2078195918
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05415	17064.1
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109.10112	84591.3
109.67616	1981.9
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111.04395	23968.6
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114.02678	3870.9
115.03889	13985.4
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118.07301	7208.9
119.04906	11872.9
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120.08879	8773.4
121.0284	2685.5
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123.00752	12457.4
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148.08359	7528.4
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153.06973	20499.9
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156.08868	8290.9
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157.10115	98893.5
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159.11678	50344.2
160.1201	4059.7
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162.13562	5491.8
163.03888	4914.6
163.07532	106456.9
163.11188	8262.4
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164.07877	6842.6
165.05464	91916.2
165.0699	18950.3
165.09099	218575.4
166.05807	5298.0
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166.09428	14352.4
167.07024	446180.8
167.08531	80962.0
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168.07349	32557.2
168.08887	8174.9
169.04984	4549.7
169.06483	13024.9
169.10117	102560.5
170.1044	7882.1
171.08038	38322.3
171.11674	87323.4
172.0836	4133.9
172.11977	6277.0
173.0596	28095.4
173.09612	18883.4
173.13235	36453.3
174.0993	3819.3
174.1123	3615.2
175.039	6164.0
175.07527	44773.6
175.11171	9020.6
175.14813	15882.4
177.0545	70268.2
177.09056	12129.7
177.12738	2614.2
178.05783	6778.6
178.07753	7105.4
178.09395	2722.5
179.07019	7239.5
179.08546	46030.8
180.0934	4860.0
181.0645	8114.3
181.08588	26690.7
181.10106	94281.2
182.10431	3708.2
183.05699	2927.2
183.0652	61120.0
183.08026	42054.0
183.1015	132708.0
183.11667	60992.0
184.06816	3058.5
184.10497	8820.5
184.11961	2923.9
185.0594	10153.9
185.08076	115662.3
185.0957	27068.7
185.13242	41750.2
186.08374	5192.6
187.07527	20429.6
187.11157	10861.3
187.14809	29623.8
188.1515	3460.4
189.05414	4394.6
189.09087	34191.3
189.12776	3408.8
189.16389	4378.3
191.0701	81925.0
191.08438	14439.9
191.10654	8865.8
192.07332	4776.7
193.06497	4190.0
193.08611	22805.6
193.10098	40774.6
195.08034	24569.1
195.11676	69209.9
196.12038	7633.0
197.05991	6280.1
197.09596	30968.0
197.13234	37866.9
199.07524	30254.9
199.11154	30103.0
199.14799	46986.1
200.15472	2800.8
201.05447	5263.7
201.0907	31857.3
201.12738	10197.3
201.16377	21328.8
202.16644	2929.7
203.07001	6302.4
203.08452	5780.6
203.10655	10114.8
203.14291	5362.6
204.09389	4534.6
205.08641	12921.9
205.1012	50793.1
206.10843	3642.1
207.06561	3257.3
207.08086	11731.6
207.10159	59754.7
207.11664	43224.8
208.08917	3671.3
208.10464	3478.0
209.0598	4750.3
209.08075	139792.0
209.09535	23841.4
209.11705	5621.2
209.13235	32551.6
210.08411	16035.6
210.13615	3047.5
211.07521	17060.9
211.09642	8157.8
211.11176	21512.7
211.14801	28647.5
213.07579	3708.6
213.09103	30198.6
213.12758	11327.6
213.16356	30593.6
215.07008	5110.2
215.08565	4406.7
215.10686	16910.1
215.14278	5258.0
216.09355	3897.1
217.08595	31928.3
217.10146	11679.4
217.12244	4568.9
218.1093	5213.1
219.08057	6565.3
219.10152	16438.4
219.1169	47994.8
220.12035	6915.3
221.08069	4228.6
221.09645	23655.2
221.13263	36087.2
222.13864	2639.7
223.07515	12306.4
223.09662	9476.9
223.11163	47972.7
223.14819	22315.9
224.11447	3061.2
225.09093	19804.8
225.11182	12038.0
225.12729	16915.3
225.16382	93120.4
225.17508	5192.5
226.17216	13990.8
227.09132	14596.6
227.10664	18249.5
227.14253	5092.7
227.17944	59045.5
228.09389	3077.3
228.18307	5034.2
229.08582	8272.8
229.10085	6933.9
229.1223	9152.1
229.15863	4806.9
230.10822	3254.4
231.08052	4457.0
231.1015	10162.1
231.11681	21960.0
233.08124	16707.7
233.09564	16803.5
233.11742	6921.8
233.13249	24240.6
234.13647	2897.5
235.07635	6439.5
235.0965	153178.9
235.11139	21368.5
235.14799	17780.7
236.09985	10787.1
237.091	14952.1
237.11203	3034.4
237.11557	3334.7
237.12737	23526.0
237.16376	12762.6
239.10677	23006.1
239.14287	10190.6
239.17923	6006.7
241.08643	10721.1
241.12218	67683.6
241.15849	5471.6
241.19508	24357.3
242.12579	6908.9
242.1983	5073.7
243.10162	22990.9
243.11667	13196.0
243.13783	5975.7
243.17418	3007.5
244.10477	3117.8
245.09566	7645.0
245.11853	4294.6
245.13251	23228.5
247.09799	4543.4
247.11143	23693.4
247.14825	15976.8
248.15556	2785.6
249.0909	10495.5
249.11198	14829.6
249.12737	34387.6
249.16373	23275.2
251.09282	4420.0
251.10635	40563.1
251.14278	8843.7
251.17937	63564.7
252.0941	3272.2
252.11034	4968.2
252.18365	9634.8
253.08559	6128.2
253.10704	223450.4
253.12122	14556.7
253.15858	5360.5
253.19496	16942.1
254.11037	19312.4
254.1239	2534.8
254.12831	2648.5
255.10141	7446.4
255.11636	6074.8
255.13756	14093.7
255.17421	4725.9
257.08093	2976.0
257.1188	10530.0
257.13022	10421.5
259.09671	77300.1
259.11121	10587.2
259.13461	3210.0
259.1478	12356.5
260.09964	6886.3
261.0914	5393.2
261.11224	24954.6
261.12744	11205.1
261.16431	10454.8
262.13199	2514.6
262.16815	2694.4
263.10629	13374.3
263.14255	17048.6
263.17905	7218.4
265.12247	30803.5
265.15878	9710.4
265.19528	14185.9
266.12579	3810.4
267.10242	4800.5
267.11603	3780.8
267.13776	13898.3
267.17453	7591.4
267.20975	3409.8
269.08051	3225.7
269.11752	11130.0
269.13217	5918.9
269.15378	6620.6
269.18982	43419.2
270.19312	6117.0
271.09634	4650.1
271.11673	6740.4
271.13312	4906.6
271.14786	7953.0
271.20535	7861.8
273.11292	5459.7
273.12729	12068.8
273.16354	13587.3
275.09137	30083.4
275.10681	14787.8
275.14331	4481.9
275.17917	30622.4
276.11188	2240.5
276.18484	4078.9
277.1073	6649.6
277.12228	14798.9
277.15826	6868.9
277.19485	20688.1
278.1976	2566.4
279.10165	3121.6
279.12247	15692.4
279.13812	12636.3
279.1734	4828.2
280.14069	3167.2
281.11719	6954.9
281.1315	2762.2
281.15277	6646.6
283.09653	3686.5
283.13309	11158.4
283.14798	6401.2
283.16937	5356.5
283.20569	2963.8
285.11234	5160.6
285.12698	5427.3
285.16428	8137.6
287.0914	52476.8
287.10614	3351.0
287.1282	2740.4
287.1434	7222.8
287.17941	4327.9
288.0961	4364.7
288.1828	2586.1
289.12222	8668.7
289.15884	4277.5
289.19498	11399.7
290.16425	2954.5
290.19943	3350.6
291.1376	18981.2
291.17422	9160.8
291.21021	16128.6
292.14209	3129.3
293.1019	16573.9
293.11737	9171.9
293.15338	7928.4
293.18988	35747.4
294.10635	3028.9
294.19424	6117.3
295.11804	3565.6
295.13293	14894.2
295.1691	4577.3
295.20569	12140.0
297.11224	2830.3
297.12839	7056.7
297.14771	4546.1
297.16391	7024.2
299.09143	3658.9
299.12726	5146.0
299.14343	6056.3
299.17978	7204.3
300.18369	2630.6
301.10654	3256.7
301.12228	6821.0
301.14288	3704.7
301.15915	6584.1
301.19467	9526.0
303.10184	2573.0
303.12198	3812.9
303.13803	8723.0
303.17444	26171.0
303.21075	2872.6
304.17795	7190.1
305.10193	69958.0
305.11673	4089.8
305.15305	4628.1
305.18964	7199.3
306.10504	8785.6
306.19348	2810.0
307.11697	3246.5
307.13242	5094.7
307.14828	2755.4
307.20523	4537.2
309.14835	26044.8
309.18503	6052.3
309.2204	3956.2
311.11319	5592.1
311.12787	6798.3
311.14362	4089.2
311.1633	4075.4
311.20032	96291.9
312.14755	2958.9
312.20419	11727.9
313.12283	5258.9
313.1424	4007.7
313.16003	3061.9
313.19565	3253.4
314.16406	2697.5
315.13812	6803.3
315.17462	4356.0
315.21088	8838.4
317.15308	8649.0
317.19025	23490.4
319.13281	5105.6
319.16974	6824.4
319.20541	40275.4
320.2092	6332.5
321.14697	5084.6
321.18484	66103.7
322.18826	8020.1
323.11234	37931.1
323.1293	3618.2
323.19922	4762.0
324.11591	3934.7
325.14285	4280.9
325.16028	3256.5
327.12207	5580.3
327.1402	4070.5
327.15836	9482.5
327.17505	7957.7
329.15341	8322.7
329.19031	6369.8
331.13321	4019.6
331.20551	3747.8
333.14838	5270.2
333.18454	2697.5
333.22113	20369.9
335.16345	5052.7
335.20102	17764.7
335.23593	13512.8
337.17752	3797.6
337.19705	4159.0
337.21582	16858.7
339.19464	12803.7
340.19769	3181.4
341.12231	14638.9
341.15549	4594.4
343.16904	7011.7
343.20569	6485.8
345.18518	21192.7
346.18823	4274.7
347.12875	3079.7
347.16479	4351.8
347.20099	6404.9
349.14508	2990.8
351.23239	3283.9
353.15497	4018.2
353.22675	5559.6
355.16907	3339.6
359.20041	2922.5
361.14456	4118.3
361.17963	3426.7
361.21613	32345.9
362.21951	4365.6
363.19611	18509.9
363.23163	5077.2
365.1745	3250.0
365.21152	7251.7
369.1861	4016.7
371.16525	3999.3
371.19983	3772.4
371.23685	8070.4
373.1438	4151.2
373.17871	3412.4
373.2533	3424.0
377.97	2509.3
379.22614	48203.0
380.23068	5450.2
381.20462	4806.5
383.14496	3057.7
387.23175	3693.0
389.21313	3806.6
391.18921	4480.4
395.23773	5213.8
397.23624	24987.9
398.24048	5927.3
399.23462	11506.5
401.15866	4703.7
405.24307	9271.0
411.19543	3329.0
413.20959	5030.4
413.24881	2722.4
415.26376	2805.0
417.24213	18069.8
418.24551	5519.4
421.18063	5367.0
431.22168	4429.5
435.25333	7350.3
439.19016	7492.7
443.25836	2864.2
447.34613	7310.5
448.35092	3685.9
449.22873	3010.1
455.29434	3981.7
457.20032	6345.7
457.27414	5935.7
459.25418	5097.3
463.263	7423.4
465.27881	2983.5
475.21051	7695.9
475.28387	9431.0
481.27475	11295.3
483.28827	8402.8
491.25885	9060.0
493.2222	5482.2
499.2836	10845.6
501.2991	11139.6
509.26877	27096.7
510.27182	5088.6
517.29486	6373.1
519.30969	10342.5
527.27795	27422.6
528.28363	10520.4
545.28973	45583.5
546.29443	12135.7
563.30017	34796.6
564.30463	9749.9
581.31049	22116.7
582.3147	4043.1
599.32159	5208.0
617.32629	4677.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004TP
PEPMASS=617.333267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 190.0643; sirius atomic difference: 11C, 10H, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TP
SCANS=4170
ADDUCT=[M+H]+
EXACTMASS=616.325966870901
FORMULA=N/A
SPLASH=splash10-014i-0941000000-256752f9f596afcf1358
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.55746	1978.3
102.95751	1952.7
103.05437	11245.0
104.10499	2092.0
105.03379	4746.0
105.0447	2252.6
105.07006	141506.4
106.00825	1868.4
106.07332	4435.0
106.69221	1966.3
107.04932	63887.0
107.08569	77421.1
108.05259	3129.9
108.08915	5295.5
108.60918	2133.2
109.065	21271.4
109.10136	88059.6
110.10487	3360.1
111.04434	18492.5
111.08057	17580.0
113.02348	61768.8
113.05984	28481.8
113.09624	11389.4
115.03918	24120.7
115.05441	19697.1
116.06232	2628.5
117.07005	181694.1
118.07342	12694.5
119.0493	11036.7
119.08572	112309.7
120.08897	5504.6
121.02847	3685.2
121.06496	51944.1
121.06914	4302.1
121.10133	62378.4
121.10567	3675.7
123.00774	12003.0
123.04422	109151.7
123.08057	50421.1
123.11696	66384.5
124.0475	3198.7
124.08389	2525.2
124.12039	3230.6
125.02352	9331.5
125.05995	43341.6
127.03906	7539.0
128.06201	14120.5
129.05466	4549.9
129.07004	141453.7
130.07349	5043.2
130.0777	4744.6
131.04935	19642.3
131.08572	135259.0
132.08914	10456.4
133.06497	71753.9
133.0688	1304.9
133.08624	5288.6
133.10138	52946.0
135.04419	6454.5
135.0806	20077.9
135.11699	39156.7
136.12041	2469.2
137.05998	43428.4
137.0963	8519.6
137.13252	4529.1
139.03914	134047.7
139.07552	33155.9
139.11218	2330.3
140.0425	4606.1
141.01846	11776.6
141.05478	110968.3
141.07002	59947.4
142.05865	3599.4
142.07312	4380.9
142.07806	5363.4
143.07042	2769.2
143.08578	109385.5
144.08904	6986.0
144.09406	2555.2
145.06497	61720.8
145.10136	76592.9
146.06828	4195.4
146.10481	3800.6
147.04422	14676.9
147.08064	123066.3
147.11699	63545.7
148.08408	6023.7
148.12062	4448.5
149.05997	125248.9
149.0965	11243.8
149.13269	36151.3
150.06326	6220.5
150.13596	2500.4
151.03928	8596.9
151.07561	16291.7
152.06206	2972.6
153.05481	11954.0
153.07016	21956.8
154.07805	2995.9
155.0706	39324.0
155.08575	127314.6
155.10696	2694.9
156.08833	4213.9
156.09383	6814.5
157.06517	38276.3
157.08643	3456.3
157.10147	89473.0
158.06148	2149.1
158.10478	6364.5
159.0446	5596.7
159.06569	3835.0
159.08067	33036.6
159.11714	47695.7
160.12018	3592.2
161.06001	24509.8
161.09642	19794.4
161.13277	68587.2
162.13603	5224.6
163.039	3313.3
163.07567	95820.8
163.11191	6597.5
163.14839	13019.3
164.07884	5424.9
165.05496	116208.3
165.06982	13572.1
165.09131	187605.5
166.0584	4942.9
166.07826	8067.1
166.09482	12410.7
167.07057	401188.1
167.08568	72952.8
168.07387	22157.2
168.08891	5033.7
169.04932	5811.5
169.06465	12528.6
169.10147	97194.9
169.17574	2072.2
171.08073	33978.6
171.11705	83668.6
172.12007	4074.8
173.06001	21256.7
173.09642	28831.0
173.1328	38106.5
174.09943	3013.7
174.13608	4572.8
175.03926	5539.9
175.07562	46169.2
175.11198	9039.0
175.14839	24492.5
176.0797	2413.2
176.1519	3057.5
177.05479	62442.8
177.09135	10537.8
178.0779	4285.6
179.07045	7367.7
179.08574	33893.5
179.1067	2350.9
181.06487	9062.7
181.0862	29264.0
181.10138	86279.8
182.10408	5107.2
183.06544	105518.4
183.08066	33710.2
183.10188	114382.6
183.11691	49958.9
183.12494	4420.5
184.06903	8537.2
184.08362	2929.8
184.10521	7747.5
184.12065	4074.3
185.06	11200.9
185.08112	103401.6
185.09586	24914.1
185.13272	36059.8
186.08453	4981.9
186.1003	2601.6
187.0755	20935.7
187.11212	11241.2
187.14822	40708.9
188.15176	3492.7
189.0547	4649.1
189.09131	31662.6
189.12733	4926.3
189.1644	4690.4
191.07051	74553.6
191.08492	12909.6
191.10684	7573.0
191.14333	4368.8
192.07443	5837.3
192.09343	3544.5
193.08655	18501.6
193.10141	42516.5
194.11003	2731.0
195.08064	19640.1
195.10292	2895.9
195.11708	64642.5
196.12019	3033.6
197.0596	4274.3
197.08131	3241.0
197.09621	32684.3
197.13277	39962.1
198.09987	3259.0
199.07559	30366.0
199.11198	27246.3
199.14832	44623.1
200.07896	2463.3
200.15646	3369.7
201.05495	6987.2
201.09132	30014.8
201.12747	9811.3
201.16406	72727.5
202.16788	3970.2
203.07033	4539.9
203.0849	5402.6
203.10683	10142.1
203.14336	5033.5
203.17941	5918.6
204.09332	3806.2
205.08699	11871.6
205.10156	45095.9
205.12193	2864.4
206.10938	2808.2
207.06532	7256.6
207.08093	13960.6
207.10213	54223.7
207.11707	57498.3
208.12239	2947.1
209.08121	132623.9
209.09607	29265.7
209.11755	3360.6
209.13284	29164.0
210.08466	7617.2
210.1364	4581.8
211.07562	14740.2
211.09691	5184.2
211.11198	21314.0
211.14853	29911.5
212.07823	3598.0
212.11406	2318.3
213.0914	29207.2
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217.10178	12094.5
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218.10463	2608.0
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219.10217	13902.5
219.11725	41719.5
220.1232	2286.1
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221.09645	19684.3
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222.13669	2973.5
223.0759	11261.6
223.09741	11357.0
223.11221	43180.8
223.14848	21044.1
224.11534	2624.5
225.07693	3355.7
225.09129	20716.8
225.11275	11138.9
225.12788	16810.2
225.16417	83778.4
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227.0714	5103.0
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227.10722	15250.6
227.14349	7559.6
227.17992	53566.8
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229.10167	6774.5
229.12265	11114.3
229.15962	2976.6
230.10959	4144.1
231.10202	8781.5
231.11731	24337.4
231.1384	3230.5
233.08171	16995.1
233.09633	17619.6
233.11708	3783.0
233.13278	25682.6
234.10063	2432.4
235.09689	133177.1
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235.1487	16131.1
236.10033	8292.8
236.11612	2352.5
236.15288	2542.7
237.08	2825.4
237.09148	16413.4
237.11258	3972.7
237.12779	14993.6
237.16399	15466.3
238.1311	3315.0
239.10704	27893.4
239.14371	10855.1
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241.08659	10614.2
241.10324	2209.1
241.12267	60582.1
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241.19548	23901.0
242.10957	2811.6
242.12552	3639.4
243.10208	24300.5
243.11719	9901.0
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245.08118	6918.6
245.09679	3849.0
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245.13293	16529.5
245.15422	4179.7
246.13771	2906.4
247.09868	3417.7
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249.09148	12676.9
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249.16426	17616.2
250.09531	3486.1
251.09195	7506.8
251.10712	35280.7
251.14337	6443.5
251.17978	59369.1
252.1106	4036.8
252.18411	3787.9
253.08624	5687.1
253.10753	207213.5
253.12206	16175.6
253.15918	4887.8
253.19528	20844.2
254.11081	12332.6
254.1981	3068.4
255.10208	11668.3
255.11775	4435.3
255.1386	10566.5
257.11765	11965.6
257.13315	8400.5
257.15359	3047.2
259.09708	60559.6
259.11188	9554.3
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259.14893	9783.8
260.10056	6131.4
261.0914	4645.8
261.11301	16761.1
261.12784	7906.4
261.16403	7222.7
263.09348	3565.3
263.10687	15571.5
263.12973	3883.5
263.14331	17247.8
263.17987	4454.7
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265.15906	10627.1
265.19571	17803.1
267.10217	7102.3
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267.21255	2746.3
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269.15442	5865.3
269.19034	35546.0
270.19397	7040.7
271.09683	8122.9
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271.11539	4967.7
271.11838	4233.3
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273.1124	6165.6
273.12799	10019.3
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275.14349	6300.2
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277.15869	8930.6
277.1955	19912.5
278.20135	2474.5
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279.12311	10665.8
279.13852	13458.1
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283.14841	6674.2
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293.2261	3818.0
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295.16907	2602.4
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297.14893	3177.2
297.164	7240.3
299.09198	4913.4
299.12833	5607.0
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299.18024	4705.5
301.10742	4873.8
301.12329	5155.7
301.15909	7739.1
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302.12851	2296.0
303.08734	2919.5
303.12329	4154.7
303.13858	10237.2
303.17477	29072.4
303.21161	5722.1
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305.19067	7024.1
306.10565	6782.8
307.13345	8135.7
307.14911	3680.2
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309.11267	5373.2
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309.18564	8965.4
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311.14432	4955.0
311.20093	98856.9
312.20468	12416.9
313.14377	5742.0
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315.12247	3489.6
315.13831	6144.4
315.17499	5283.3
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317.22641	5042.3
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320.2103	5402.2
321.0975	9587.8
321.11395	4339.9
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321.22159	3720.6
322.18909	7400.5
323.11282	35530.3
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324.11639	5374.2
325.14355	4014.9
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325.1955	3440.7
327.12222	4155.1
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327.15952	11405.3
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327.2103	3259.0
329.13763	4884.7
329.15405	6117.0
329.19037	4317.8
331.13409	3075.3
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331.20587	3283.3
333.14923	6459.6
333.18591	3252.4
333.22168	17154.9
335.12802	5693.8
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335.20099	19971.3
335.2373	10824.1
337.14413	3465.1
337.18033	3611.9
337.21677	14989.9
339.12344	3021.9
339.15958	2967.4
339.19586	7255.2
341.12271	12695.3
341.15564	3907.4
341.17337	3104.1
341.19138	3814.4
343.17035	8348.2
343.20615	7565.2
345.13309	4134.8
345.18628	19089.1
345.22253	4446.6
347.12842	9274.8
347.16449	5949.4
347.20175	6735.2
349.14398	4494.0
351.1759	3303.9
353.13583	3049.4
353.15533	4375.8
353.21042	4370.0
357.18604	3144.0
361.18066	6997.7
361.21649	28566.7
362.22	2889.2
363.16135	3555.4
363.19577	19328.3
363.23257	9804.9
364.19882	5232.4
365.13867	7098.8
365.17557	5895.7
365.21124	10574.0
371.1655	3658.5
371.23788	5298.6
373.14374	5453.2
373.21716	5989.5
375.19534	4081.5
379.22708	55184.4
380.23022	8248.0
381.18604	3169.5
381.20645	7624.1
381.2439	5375.8
383.14975	9217.6
383.22314	7540.8
384.22507	2761.2
385.18225	3429.6
387.16003	3150.6
387.23309	7997.7
393.1861	4866.9
395.23914	4746.0
397.23627	23017.2
399.23257	9734.5
400.23483	2671.4
401.1601	7133.3
401.21222	4047.3
405.24402	7683.3
411.19675	4274.7
413.2132	3304.0
413.24753	3316.2
415.263	5505.6
417.24295	20147.3
418.24606	3735.6
419.16895	2902.5
421.18356	3563.8
421.21524	2592.3
423.23254	3542.2
429.20584	3861.6
431.18695	3312.7
433.27597	3313.0
435.25284	13742.3
439.19034	9321.7
439.26416	5457.0
441.24319	3766.5
447.34769	8786.2
448.35013	4274.6
457.20117	9205.9
457.27365	10573.1
458.27692	2838.2
459.25375	8540.4
460.25943	2726.6
463.26358	7557.9
465.27878	3748.6
467.25845	3838.7
475.21158	9229.1
475.28387	10980.2
477.26495	8480.5
481.27509	11930.8
483.28885	11586.2
484.29434	2997.1
491.25909	8196.2
493.22238	8015.0
493.29568	6661.2
499.28452	12201.4
501.30109	13570.8
509.26959	23155.7
510.27216	4334.2
511.23148	5455.7
511.30511	4158.3
517.29315	5000.5
519.31073	8503.7
527.27991	35582.1
528.2829	9881.4
545.29059	58400.8
546.29211	12057.3
563.30115	62666.6
564.30432	15827.3
581.31219	44136.6
582.31537	10293.1
599.32239	11859.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004TQ
PEPMASS=617.41864
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 190.1496; sirius atomic difference: 17C, 18H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TQ
SCANS=4171
ADDUCT=[M+H]+
EXACTMASS=616.411340136719
FORMULA=N/A
SPLASH=splash10-01c1-0962122000-caa233ed3cd8af521f40
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
95.04826	768.0
95.08565	1740.0
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96.05254	128.0
96.08761	94.0
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97.10117	102.0
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98.068	94.0
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101.0583	94.0
103.05473	146.0
105.06939	1718.0
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105.95098	76.0
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107.05573	34.0
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108.05582	86.0
108.08815	98.0
108.81236	36.0
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109.10044	1006.0
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110.0844	40.0
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111.08099	300.0
111.22745	32.0
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114.10045	82.0
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116.06326	102.0
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120.08921	192.0
120.8044	44.0
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149.05363	52.0
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156.06114	34.0
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163.04207	40.0
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165.17944	34.0
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166.12666	84.0
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169.10011	1110.0
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172.19702	38.0
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992.73071	74.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004TR
PEPMASS=617.419861
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 190.1509; sirius atomic difference: 17C, 18H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TR
SCANS=4172
ADDUCT=[M+H]+
EXACTMASS=616.412560839844
FORMULA=N/A
SPLASH=splash10-001j-0964231000-502de0372b1565e24a66
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004TS
PEPMASS=617.416809
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 190.1478; sirius atomic difference: 17C, 18H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
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PEPMASS=617.418579
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 190.1496) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TT
SCANS=4174
ADDUCT=[M+H]+
EXACTMASS=616.4112791
FORMULA=N/A
SPLASH=splash10-008a-1983110000-f2d468a77320f052ccf1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=impact
IONIZATION=ESI
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BEGIN IONS
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1009.97205	34.0
1210.828	44.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004TW
PEPMASS=618.420532
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 191.1515) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TW
SCANS=4177
ADDUCT=[M+H]+
EXACTMASS=617.413232226563
FORMULA=N/A
SPLASH=splash10-0a5a-0952110000-35b57d4ffb9caafbc57c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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580.42358	76.0
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585.42841	204.0
586.42255	34.0
588.25201	52.0
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598.39886	290.0
598.53735	34.0
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600.40875	1016.0
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602.43121	164.0
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614.8739	34.0
615.25098	38.0
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616.11859	38.0
616.27313	38.0
616.40802	854.0
616.64807	64.0
616.6969	40.0
617.41754	1276.0
618.41711	252.0
619.25507	52.0
619.33484	66.0
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620.43518	98.0
621.23071	56.0
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621.37573	80.0
622.38947	38.0
623.41144	70.0
623.4599	46.0
626.41479	68.0
656.39362	50.0
827.58044	48.0
875.80017	58.0
967.23389	36.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004TX
PEPMASS=618.427829
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 191.1588) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TX
SCANS=4178
ADDUCT=[M+H]+
EXACTMASS=617.420528859531
FORMULA=N/A
SPLASH=splash10-053s-2951000000-338dda0cc83c13f2aaa4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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618.51715	19630.1
624.30853	11299.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004TY
PEPMASS=619.384099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 192.1151; sirius atomic difference: 12C, 16H, 2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TY
SCANS=4179
ADDUCT=[M+H]+
EXACTMASS=618.376798525146
FORMULA=N/A
SPLASH=splash10-03fr-0941000000-2a662caff23ea2290046
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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239.1794	27156.0
240.14883	2158.9
240.18285	4514.2
241.10735	2176.1
241.12328	4156.0
241.15884	16064.9
241.19537	5286.9
243.10124	1987.2
243.13863	3989.4
243.17441	16700.7
244.17783	3392.9
245.11765	3916.2
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245.19008	4583.8
245.71637	2106.6
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248.1548	2600.8
249.11232	8723.9
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249.16373	22030.4
250.16814	4490.5
251.12776	6717.5
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252.18324	3998.6
253.10719	14678.5
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253.19507	27784.1
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255.13809	3652.8
255.17378	13332.5
257.15344	4634.4
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265.19547	15745.8
266.16183	2398.4
266.19907	2011.0
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275.17923	8811.8
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277.19479	14607.8
278.16367	2708.1
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281.15381	6131.4
281.19037	7532.3
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283.20517	11912.2
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287.17825	9549.6
287.20099	5122.1
289.15994	2586.9
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290.2001	4719.6
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292.2149	3958.8
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293.2262	6787.5
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295.20572	6916.2
297.18494	6562.6
297.22144	10206.3
299.16422	2490.4
299.18039	3612.5
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301.21619	6660.3
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319.20581	9777.7
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323.20096	4575.4
323.23703	9888.6
325.21698	2862.4
327.21149	3746.6
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329.22711	6351.7
329.24686	3797.5
331.2056	3976.5
333.22122	10064.2
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335.20132	3795.8
335.23749	6707.8
337.18085	3019.7
337.21616	2961.5
337.25336	4178.9
339.23145	3032.1
341.20938	4660.7
341.24844	3674.4
343.24289	3341.2
347.20065	3586.0
347.23679	22204.3
348.24124	3476.6
349.21664	2482.0
349.25259	2802.1
351.2323	10581.7
355.2641	4017.5
359.18506	3314.7
359.23727	3525.1
361.25327	10800.3
363.26886	4648.4
365.21106	3963.0
365.24802	10840.3
366.25287	3224.4
367.22644	2984.1
369.24121	3296.2
371.23898	2069.2
373.25287	8148.7
379.26404	11398.2
381.27939	3500.0
383.22134	3578.3
385.23676	3180.3
387.23062	2452.9
387.26874	3900.5
389.24719	3335.1
391.26358	19491.0
392.2673	5175.4
393.28003	5091.2
395.29581	2989.0
397.23849	2627.6
405.24237	2331.6
405.27872	5710.2
409.27368	4914.3
411.28845	2697.6
415.2485	2294.6
417.27997	6152.5
421.27521	3170.9
423.29025	7970.6
424.29523	2611.1
437.30371	2759.8
441.30045	3997.0
443.2597	2722.8
443.29181	4042.3
447.3475	2408.2
449.30417	15651.4
450.30951	5372.9
461.30521	7008.1
462.3053	2502.8
467.31705	4875.7
475.28671	4622.2
475.32162	5948.0
476.32446	3192.1
481.33148	12316.0
482.33517	3450.3
493.29553	14743.7
493.332	27866.8
494.30374	2797.9
494.33643	7350.6
511.30884	2594.8
511.34109	9529.2
512.3457	4230.1
520.31335	2643.8
525.32172	3376.7
525.35687	24728.5
526.36066	9232.4
537.3219	6612.3
538.32599	2550.3
543.36871	6503.2
551.33344	2483.3
557.38531	3886.6
569.34753	7418.4
587.35742	4376.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004TZ
PEPMASS=619.384869
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 192.1159) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004TZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004TZ
SCANS=4180
ADDUCT=[M+H]+
EXACTMASS=618.377568526613
FORMULA=N/A
SPLASH=splash10-0apj-0940000000-14cb8940dd3843ed9299
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05437	4172.0
105.07006	63180.9
106.07321	2656.8
107.04929	26876.8
107.08569	46289.6
108.0891	2956.9
109.02851	2698.9
109.06493	16892.0
109.10143	8683.7
111.04423	11725.3
111.08069	9005.4
113.05979	5031.8
115.05446	2602.4
115.07563	1760.2
116.0708	2557.8
117.07003	32497.7
118.07347	2448.5
119.04915	3592.2
119.08572	56496.1
119.09	2862.3
120.08878	2832.7
121.06493	47265.2
121.1013	18524.0
122.06836	2059.0
123.04428	14998.2
123.08057	20629.3
123.11697	5609.9
125.05994	13858.9
125.09641	11646.2
127.03925	2087.2
127.07551	2584.7
128.06197	2815.1
129.05469	2079.7
129.06998	28416.6
130.06468	1957.2
130.07341	3398.1
130.07777	2199.1
131.04921	17344.9
131.08572	55013.4
132.08908	4121.2
132.10187	2850.5
133.06487	25827.9
133.10132	48040.8
134.06804	2617.7
134.10463	2519.2
135.08058	27595.0
135.11702	6019.3
136.08434	2148.6
137.05978	15510.5
137.09625	5669.3
139.07547	12618.3
139.11194	2487.1
141.05482	13193.8
141.06984	10343.0
141.09109	14708.8
141.614	1931.1
142.0779	5289.0
143.07053	3811.9
143.08572	41965.5
143.10686	2353.1
144.08897	2020.5
145.06496	39050.7
145.07018	3397.9
145.10133	42827.4
146.06828	2611.6
146.1046	3444.4
147.0441	1956.2
147.08063	34296.2
147.11711	10453.1
148.08377	2116.4
148.12027	1826.9
149.05998	16511.4
149.09624	16136.9
149.13271	8624.7
150.13573	2093.1
151.07545	9404.0
151.11198	11519.9
152.9845	1712.5
153.09117	6735.0
153.12784	2480.5
155.0705	6297.1
155.0858	22258.3
156.08902	2330.7
157.04968	3481.9
157.06522	5685.4
157.08614	3461.2
157.10147	37766.4
158.10483	2309.8
159.0656	1879.0
159.08067	14985.1
159.10236	9554.4
159.11703	24700.9
160.66656	2146.0
161.09636	24483.3
161.13271	6668.7
162.09962	1992.1
163.0755	12316.5
163.112	6673.5
165.05457	3642.0
165.07008	3373.1
165.09132	16715.5
165.12776	4822.8
167.07059	42880.0
167.08559	15175.0
167.10696	8597.8
167.14314	3429.9
169.08636	2829.2
169.10144	18879.2
171.08054	13216.9
171.10181	4945.9
171.11702	20219.7
172.08893	3398.8
172.12035	3369.5
173.09653	28987.3
173.13258	9972.2
174.10001	2620.7
175.07568	10803.8
175.11194	12554.5
175.14822	7404.1
177.09146	13112.0
177.12743	9035.0
179.08586	6026.9
179.10695	19730.5
179.1432	2565.9
180.0937	2696.2
181.08624	4240.0
181.10153	31122.5
182.10966	2068.4
183.08067	6122.3
183.10184	3665.6
183.11719	21756.6
184.13405	2050.1
185.08115	12224.5
185.09619	15789.9
185.13269	31583.9
186.13591	3079.8
187.11223	9442.9
187.14832	6688.0
189.09125	7635.1
189.12796	3219.9
191.06987	2297.5
191.1067	10212.4
193.08615	13637.1
193.10152	10002.1
193.12256	11557.3
194.10953	2225.1
194.11772	28909.0
195.10182	5687.6
195.11676	20545.2
195.13815	6269.9
196.12053	2280.5
197.09624	9727.1
197.11755	54604.2
197.13245	31701.7
197.15363	12722.4
198.10387	4344.4
198.12071	2182.9
198.13614	2988.0
199.11212	13428.3
199.14839	9135.6
200.11507	2038.6
201.09096	8410.4
201.12296	13270.1
201.164	2869.9
202.03239	2096.1
203.10696	5236.4
203.14316	7664.2
205.10149	3793.1
205.12253	9863.7
207.10165	6626.9
207.11693	10070.6
208.1228	2270.3
209.08176	2227.5
209.09633	3724.2
209.11777	3362.0
209.13292	16831.3
211.09653	6204.6
211.11209	8101.0
211.13319	21157.5
211.14847	11186.3
212.11859	1369.9
212.12836	29727.3
212.1512	2288.8
213.12759	33465.9
213.16406	6212.0
214.13182	3404.1
215.10696	4386.9
215.1434	10236.5
217.12259	7505.7
219.10165	10198.0
219.11734	7163.9
219.13629	5913.1
220.1245	2306.0
221.13292	16044.2
221.15372	10921.8
223.11238	4329.6
223.13339	13544.1
223.14859	24148.3
224.15184	3641.8
225.09175	2059.9
225.11217	4434.1
225.1282	6691.6
225.16429	6563.0
226.13155	2269.2
227.10678	4060.7
227.1424	5189.5
229.1227	5105.5
229.15919	8579.7
231.116	1864.3
231.13826	7017.7
233.11742	3381.3
233.13278	5779.7
234.14001	1849.1
235.13266	3558.1
235.14882	7115.9
236.15266	2639.0
237.11235	15927.3
237.12743	5327.0
237.14908	7266.0
237.16396	9287.3
238.11674	2216.4
239.14337	18455.4
239.16354	2000.2
239.17966	5304.6
240.1232	16000.1
240.14694	2018.5
241.14415	8720.6
241.15903	49104.7
242.1626	8038.1
243.10242	2148.3
243.1344	14814.7
244.13864	2841.3
245.11778	4911.6
245.13277	4247.2
245.15369	5328.4
247.13475	2483.1
247.14833	4750.3
247.16954	4521.9
249.12846	3181.9
249.14865	14543.7
249.16389	12572.9
251.12791	1858.5
251.14348	7128.6
251.1635	2020.3
251.17992	4107.4
253.12186	2363.6
253.15886	4014.7
255.12297	4367.5
255.13812	3069.0
255.17487	7243.4
256.177	1995.8
257.15402	7042.2
258.13422	13930.9
259.09311	1855.3
259.14865	2416.5
259.16852	2898.7
261.11227	7218.9
261.16431	5299.0
263.12787	8213.0
263.14182	3446.5
263.17972	5058.1
265.14542	3337.3
265.15863	14166.7
265.18063	3422.4
265.19476	3370.0
267.15945	6628.1
267.1745	14788.8
269.15411	3414.6
271.1333	2600.6
273.14886	4353.9
273.16409	2270.8
273.18518	2303.3
275.1655	3925.5
275.17993	6882.8
277.15927	4967.6
277.18057	2303.7
277.19519	3399.9
278.16217	2059.7
279.1232	4080.2
279.13779	3249.1
279.17441	5227.1
281.13858	2005.0
281.15427	2238.5
281.19012	6991.3
282.1424	1989.0
283.16934	5713.7
285.16373	2367.4
285.18552	4986.6
289.15906	3527.4
289.18008	3042.3
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291.21185	2970.4
293.17511	12421.0
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297.14841	1971.2
297.18539	2055.7
299.16522	2306.0
299.20081	4481.1
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301.19589	2429.4
305.19101	1883.3
307.19052	5531.4
307.20612	6372.1
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311.18417	2776.8
311.20096	20754.3
312.20486	3188.4
315.19415	2340.8
315.21118	1945.7
317.19043	4133.2
319.1907	5932.7
319.20685	3064.3
325.17999	2415.7
325.21701	6828.3
327.08383	1898.6
327.1958	5875.8
329.2106	2328.0
335.20059	4851.0
337.20032	4326.4
337.21814	11146.3
343.1907	4988.9
345.20551	2589.0
351.23242	6944.1
353.2117	5564.2
355.22775	4062.6
361.20023	4478.2
363.21658	4790.7
371.2215	3238.7
383.93109	2019.3
387.23288	5547.0
405.24295	3440.6
429.24316	4772.8
447.25348	7454.9
465.2641	5111.2
469.25552	2082.6
484.26752	3255.4
487.26724	2610.0
503.35239	3155.3
547.34033	6981.3
565.35168	5374.7
582.35077	2174.0
583.36334	8711.8
584.36395	2284.6
601.37274	9118.0
619.35199	11057.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004U0
PEPMASS=623.37935
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 196.1104) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004U0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004U0
SCANS=4181
ADDUCT=[M+H]+
EXACTMASS=622.372050145065
FORMULA=N/A
SPLASH=splash10-069s-0930000000-783f4c0158bb023f5f3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.0543	2864.6
105.06998	62369.7
106.07336	2522.7
107.04923	8455.0
107.08559	75648.9
108.0891	2057.8
108.71899	1835.1
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109.10129	41925.4
111.04416	2968.0
111.08052	5381.0
111.11688	3509.2
113.05965	4416.8
115.05428	6583.8
117.0547	2554.1
117.06993	109715.5
118.07322	5883.0
118.45257	1788.3
119.04915	9590.2
119.08562	64951.4
120.08887	3232.9
121.06479	13002.2
121.10126	50771.6
122.10466	3236.7
123.04401	6702.8
123.08051	9949.7
123.11687	41835.4
124.1205	1783.6
125.02351	4895.4
125.05981	13838.1
125.09621	5085.4
127.07542	35628.3
128.06212	3416.6
129.06993	16437.1
131.04913	2855.7
131.08559	46013.8
132.08911	4760.9
133.06483	9010.1
133.10123	114375.3
134.10451	7343.3
135.04385	2181.8
135.08047	38590.5
135.11685	58750.1
136.12062	2301.2
137.05989	9596.1
137.09634	7285.3
137.13246	11549.4
139.03923	1971.8
139.07547	6515.2
141.05486	5271.7
141.07008	10706.2
141.09111	3303.8
143.0703	6165.7
143.08562	30635.9
145.06485	31961.7
145.10126	39310.9
146.06839	2812.6
147.08037	10790.3
147.11684	36912.6
148.11961	2490.1
148.12482	3160.0
149.05997	3820.0
149.09625	21362.8
149.13271	32076.8
150.13589	2634.0
151.03905	2195.8
151.07544	13597.5
151.11176	20297.0
153.0912	8709.6
153.12772	2881.0
155.0856	13777.0
157.06494	7008.1
157.10133	19517.2
159.08047	9961.8
159.11688	37945.8
161.06013	3457.3
161.09625	27881.7
161.13258	28280.2
163.07545	24390.3
163.11198	3294.3
163.14825	7803.7
164.07912	2628.0
165.09125	7138.7
167.07091	3332.4
167.08575	7906.1
167.1069	6277.9
169.06506	4531.9
169.08612	6309.7
169.10126	19932.4
169.12247	2566.5
170.12663	2112.4
171.0654	4976.8
171.0806	7912.4
171.11696	37462.6
173.09642	7239.6
173.13261	28199.8
174.14035	3716.5
175.07559	8538.3
175.11166	15389.7
175.14821	47141.7
176.15167	2633.6
177.05447	3020.8
177.09099	10708.9
177.12729	11010.5
177.16399	3469.6
179.07037	2477.2
179.08534	4976.1
179.10669	55791.7
180.11012	3581.4
181.0862	3042.3
181.1012	14531.4
183.08058	4525.3
183.10165	25900.7
183.11671	21508.7
185.09621	7495.7
185.13268	28579.6
186.13562	3994.3
187.07564	10169.5
187.11186	11418.6
187.14818	18175.7
189.09103	14548.1
189.12749	6742.2
189.16389	19278.4
190.16751	2776.0
191.10667	5061.3
191.14209	1978.0
192.56224	2000.2
193.08601	5193.9
193.10103	6249.9
193.12233	13657.7
195.08064	1976.8
195.10179	10358.2
195.11678	19121.6
195.13786	3515.2
197.09631	8075.0
197.11728	113246.5
197.13095	13938.9
198.12051	5054.3
199.07506	3055.6
199.11183	7615.1
199.14827	13801.5
201.09137	12371.5
201.12779	3518.9
201.16391	33886.8
202.16685	2066.1
203.10649	12218.9
203.14336	13518.7
203.17926	2854.0
205.08644	3002.8
205.10091	4285.8
205.12268	6225.6
207.1169	6065.7
209.09628	2318.8
209.13248	12550.3
211.11188	9790.1
211.13316	5753.2
211.14804	5200.4
213.09109	7580.0
213.11249	9477.8
213.12741	10554.9
213.16393	6030.1
215.10704	13103.0
215.1284	14122.0
215.14313	2280.8
215.17964	10923.8
216.11034	2430.6
217.08533	2232.5
217.12247	8879.5
217.5475	2012.6
219.1019	6090.0
219.11676	8249.5
219.13817	4319.3
221.11739	6714.5
221.13309	5895.5
221.15393	5635.9
223.11211	7190.1
223.13295	8796.2
223.14835	6725.3
225.09152	3728.7
225.12769	6120.5
225.16403	12247.8
227.10666	10077.8
227.14331	4330.6
227.1796	24060.5
228.18329	2424.9
229.12248	32821.7
229.15929	2867.2
229.19545	11007.6
230.12553	3772.7
231.10181	4434.0
231.11792	2443.4
231.13806	19022.4
233.11726	2695.7
233.13327	4877.1
235.1123	4914.1
235.13324	3674.2
235.14851	8740.6
237.09119	2231.6
237.11267	2051.0
237.12743	6003.4
237.14859	2015.7
237.16391	5841.7
238.09569	3282.9
239.10661	7574.8
239.12817	3940.0
239.14323	5699.5
239.17978	5858.9
241.12317	9459.6
241.14351	6022.9
241.15846	2916.4
241.19466	5197.3
243.10162	3148.8
243.13852	7207.9
243.17422	3632.5
245.11685	2806.2
245.13246	3383.7
245.18993	9676.1
247.11269	2419.5
247.14859	4908.4
249.11151	3954.0
249.12779	4159.2
249.14865	29724.0
249.16379	5435.2
250.15285	2025.4
251.10654	2536.0
251.14285	4080.1
251.17926	9491.5
253.12259	7745.2
253.14394	5358.4
253.15817	3769.6
253.19543	6432.8
255.13841	9139.8
257.11783	3814.3
257.15344	5439.9
259.13306	4224.3
259.14804	4256.4
261.12766	2828.7
261.14969	2139.7
261.16434	4444.1
263.12979	3114.9
263.14316	2305.7
263.16434	2385.8
265.12289	4268.6
265.19534	4323.5
267.13782	6693.8
267.14545	2092.7
267.15927	28317.5
267.17429	7021.1
267.21152	4233.6
268.16248	2069.3
269.11707	2606.3
269.19019	3839.5
271.13251	2935.7
271.1687	2739.5
271.2056	8646.4
273.14902	3949.1
273.16351	3287.3
275.14218	2834.4
275.17926	4445.1
277.15915	3597.3
277.19485	5445.6
279.1387	4149.4
279.17389	9021.0
279.21106	2188.5
281.15393	7882.6
281.17511	3196.0
283.13336	2532.3
283.15408	3554.0
283.16956	2998.2
285.1488	6706.2
285.16983	2997.4
285.185	43855.8
286.18866	5855.7
287.14297	2410.3
289.14316	7986.0
291.15955	4450.8
291.17426	3579.4
293.15338	3093.0
293.19031	5928.6
295.16907	9245.0
295.20605	4070.4
297.18484	18589.3
299.16464	3007.8
299.20126	4645.6
301.14334	4063.3
301.19485	2940.4
303.15955	2083.8
305.15366	2168.4
305.18982	3027.6
307.15387	6979.1
307.16962	4861.3
309.22101	5028.5
311.16446	2546.6
311.20068	6073.9
313.14334	6018.8
313.18024	7230.5
313.21625	4081.5
315.19559	3583.9
317.13834	3483.1
317.19092	3533.5
319.15268	3259.4
319.1705	2692.6
319.20618	5058.1
321.18457	9228.5
323.16455	3945.9
323.2002	14800.2
327.16019	2118.7
331.15396	10642.1
331.16965	4268.3
331.20578	2144.3
335.20056	3883.6
337.16418	3655.8
337.21658	21333.8
338.2196	3588.1
339.19565	5608.6
339.23123	4989.5
341.21112	4991.6
345.18594	3202.6
351.23218	5182.7
355.22665	4773.9
359.2207	3127.6
365.21182	3143.2
373.21667	3748.6
373.23788	7098.5
375.233	2715.0
377.24826	4164.9
379.18961	2714.3
393.207	2845.5
393.24072	2203.6
395.2598	2658.3
397.20084	2417.8
401.24753	2260.0
411.21664	2828.9
423.215	2208.0
445.27322	4828.4
447.34558	3146.3
451.29938	2142.4
463.28564	3895.7
469.3107	2905.3
471.29016	2246.0
471.32639	4863.5
487.32172	5878.5
489.33704	6790.8
495.27551	3362.9
497.30536	8040.1
498.54166	2116.7
505.33032	5060.1
507.34772	2662.6
515.31561	16215.3
516.31952	4955.6
525.35583	2274.4
533.32611	19814.8
534.32794	3524.8
543.37085	2735.7
551.33673	20122.0
552.34155	5657.8
569.34613	10239.0
570.35083	2742.2
587.35712	7498.7
594.70374	2161.5
605.36713	2391.9
623.32391	2681.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004U1
PEPMASS=623.409313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 196.1403; sirius atomic difference: 19C, 16H, -3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004U1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004U1
SCANS=4182
ADDUCT=[M+H]+
EXACTMASS=622.402012665851
FORMULA=N/A
SPLASH=splash10-060r-0951000000-a5ac68309a18e0292b3a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.7881	2838.7
77.01292	2972.0
79.05003	5436.3
79.05436	53143.0
81.03384	3470.4
81.07005	103060.4
81.07495	5181.2
82.06546	4109.1
83.04916	28014.6
83.08577	23039.4
85.06489	23968.3
91.05424	99065.0
91.89304	4581.1
93.06992	134991.9
95.04911	41410.4
95.07947	4921.6
95.08559	98565.9
97.06493	47469.3
97.10107	5355.7
103.05428	7208.5
105.07	277471.0
105.07583	3055.8
107.04906	9895.3
107.07837	5300.3
107.08562	166610.7
107.09135	2254.5
109.06496	53685.1
109.10131	118971.6
111.04389	4756.7
111.08047	15324.8
113.05951	3134.1
115.0544	7896.9
117.0699	46265.5
119.04904	7851.9
119.07693	6591.8
119.08571	360914.4
120.09315	3895.2
121.0652	25819.7
121.10133	253431.0
123.04423	4472.7
123.07154	3570.9
123.08055	88976.8
123.117	26490.1
125.05991	42796.7
125.09634	7078.0
126.44516	3235.2
128.06209	22429.4
129.07001	58506.9
130.07788	17996.7
131.08578	163073.5
131.09338	2635.1
132.09329	4013.3
133.0652	28008.8
133.10144	225406.6
135.08069	59161.1
135.10747	6265.6
135.11705	80257.2
137.06027	16130.8
137.08626	6273.1
137.09647	82567.0
137.13289	4560.9
139.07564	53869.1
139.11188	6788.9
141.05534	3413.5
141.06995	15220.6
142.07791	67819.7
143.07443	9003.1
143.08575	203473.1
144.09358	21785.8
145.0648	7638.2
145.10139	216849.5
147.08063	145867.4
147.11696	55250.8
149.09618	56545.8
149.13243	11144.1
151.07549	147887.6
151.11134	5929.4
153.07054	6917.8
153.09125	10571.0
154.0779	6224.9
155.08553	59778.2
156.09351	71973.0
157.10126	303714.7
157.11478	6699.4
158.10916	42971.5
159.08076	32852.9
159.11684	125969.4
160.12418	6412.1
161.09612	51412.5
161.13248	45427.2
163.11165	87455.9
165.06905	14385.7
165.09119	251126.4
165.10249	3849.3
166.07785	6909.6
167.08543	44538.0
167.10687	5955.2
167.73367	3263.8
168.09346	21228.0
169.10129	156288.7
170.09573	4545.0
170.10904	33715.5
171.08034	10201.7
171.1019	8764.6
171.1169	223038.0
171.1322	4384.2
173.09651	33828.5
173.11714	4141.1
173.13268	153456.5
174.10399	7431.3
175.11198	39491.0
175.14848	25151.5
177.09122	23321.3
177.12759	62146.7
178.07802	4197.6
179.08588	44542.8
179.10645	14006.2
180.09378	29012.4
180.108	4148.9
181.08572	6049.8
181.10126	84332.5
181.12212	30445.0
182.10957	29798.4
183.11713	136533.8
184.12494	37633.0
185.09726	18079.8
185.13281	82688.5
187.1122	34235.5
187.14851	20645.7
188.1181	4110.2
189.12784	74817.8
190.13567	7475.3
191.10725	18474.7
191.14331	22235.3
192.09338	19040.7
192.11171	5011.1
193.10152	82028.2
193.12234	21473.3
194.10954	52128.2
195.10356	4567.1
195.11734	134045.8
195.13782	19289.4
196.1248	33770.9
197.09634	9238.2
197.13295	115653.3
198.14098	7861.8
199.11215	28130.1
199.12907	6144.7
199.14851	128327.0
199.1628	2963.1
200.12047	5869.5
201.09087	7853.2
201.12769	18682.6
201.16399	7412.0
203.08829	4892.2
203.1068	6459.0
203.1433	263333.5
205.10135	17225.7
205.1216	7952.0
206.1095	41550.8
207.11697	163077.3
207.13812	122208.0
207.15833	3965.3
208.08696	4042.5
208.12503	54199.9
208.14436	6083.9
209.09769	6486.4
209.13278	176243.8
209.15121	6908.8
210.10359	6424.8
210.14024	22197.6
211.11278	31662.5
211.14804	54319.6
212.11978	4007.2
212.15726	4250.1
213.1284	24917.0
213.164	13506.8
215.10675	8043.1
215.14304	27713.4
217.1011	10173.2
217.12189	4908.5
217.15834	9172.6
218.10941	14389.1
219.11777	42495.9
219.13803	8843.1
220.12479	53088.1
221.13239	179922.0
221.15375	268482.3
222.1403	31644.9
223.11179	11887.9
223.14833	78309.5
224.12039	4629.8
224.15573	13776.3
225.12794	19283.3
225.16374	31302.7
226.13455	3933.1
227.10648	5383.3
227.14337	17124.5
227.1786	5287.4
229.10086	10328.0
229.12267	18371.6
229.15891	11769.7
230.10931	10191.1
231.11656	29587.3
231.13829	9928.8
232.12437	18971.8
233.13295	95941.4
233.15417	16560.1
234.14038	32010.6
235.11224	5802.8
235.14821	139013.2
235.16805	7403.2
236.12012	4495.2
236.1561	13437.0
237.1284	17281.4
237.16382	54585.6
239.14214	10635.5
239.17938	52802.0
240.15192	5204.2
241.12288	6664.8
241.15944	10764.1
243.11671	23972.5
243.13898	9960.1
244.12392	27388.5
244.14543	4090.1
245.13249	60379.2
245.15404	5850.9
246.13994	33035.1
247.14793	77484.5
247.17	22295.6
248.15607	96090.0
249.12659	8027.6
249.16414	67448.5
250.13445	3919.0
250.17094	17132.6
251.14284	12176.0
251.17958	52875.9
252.1497	3587.1
252.18648	5640.7
253.12292	5615.8
253.1584	9763.3
255.1402	5682.2
255.174	5658.9
256.12531	9251.8
257.13223	34101.4
257.15488	10006.4
257.18967	4789.3
258.1405	44555.8
259.14789	67290.1
259.17007	7155.7
260.15567	33783.4
261.12625	5974.2
261.13065	6340.4
261.16339	86572.7
262.1713	10914.7
263.14474	11690.3
263.17935	179392.7
265.159	15555.5
265.19522	68122.0
267.17416	10023.5
269.13113	15454.3
269.1572	4536.2
269.19092	5732.2
270.14035	15224.5
271.14685	42593.2
271.1702	7027.4
272.15421	18194.9
273.1636	75872.3
274.17108	19027.2
275.14355	10974.7
275.17938	43666.7
276.18774	7663.0
277.15854	13381.0
277.19513	45233.0
279.17413	8334.7
281.19006	13172.9
282.14084	4648.8
283.14688	15506.0
284.15454	18733.4
285.15894	36118.0
285.18655	19707.0
286.16782	18237.1
286.19711	7540.7
287.17337	29098.1
287.20197	18904.0
289.1604	9826.3
289.19522	42007.5
290.20114	4599.2
291.17459	12173.2
291.21078	60821.9
293.15628	6254.2
293.18985	13599.0
297.16168	20784.8
298.1712	13489.3
299.17621	55949.4
299.20712	6758.4
300.18665	9715.9
301.16031	6934.1
301.19357	28869.0
303.17523	10066.1
303.21133	13621.9
305.19092	8787.4
309.18845	5315.1
310.17276	9560.3
311.17722	13738.7
311.20319	13077.2
312.18311	5144.5
312.21313	5502.5
313.19351	35557.6
314.20407	14251.1
315.17462	8566.6
315.21112	18766.7
317.19058	16192.1
317.22226	4203.0
318.19717	7291.7
319.20547	8225.4
323.20648	4759.5
324.18738	6473.7
325.1904	16829.4
327.17487	5185.7
327.21069	15082.7
328.2196	5645.7
329.18924	9023.8
329.2262	60572.5
331.16989	4158.4
331.2052	16864.6
333.22211	7912.2
338.20129	4233.7
339.21054	9099.1
340.21884	9862.6
341.18924	5493.1
341.22629	14772.5
343.24194	9289.8
345.22095	4971.8
347.23587	5364.6
349.21808	20799.6
351.23422	7403.3
353.22464	16526.3
355.20602	3281.7
355.24249	63479.9
357.2218	8792.7
358.22888	5067.1
359.23895	4625.7
363.22586	3723.2
364.2406	29711.5
365.24954	30263.3
367.24146	6695.0
368.24789	3760.8
369.25836	10530.8
371.23669	10559.0
375.23361	4158.6
377.25064	17132.0
379.26517	40458.5
380.25424	3399.4
381.25974	5196.8
382.17633	4024.2
383.2746	16723.0
389.24554	6229.9
395.27386	7745.6
397.25204	9773.1
403.25986	5926.6
405.28055	28168.2
415.26114	23021.0
423.26767	4294.1
425.26837	13594.0
435.30402	4298.5
439.28485	45796.3
441.27875	26556.2
442.28586	7077.5
443.29144	5532.6
447.34482	5056.1
453.31665	11761.3
456.30179	57844.4
457.30887	7939.4
465.29935	34512.2
469.30878	12575.5
471.32611	114621.8
478.30743	4905.4
489.31653	4045.4
491.31668	4529.7
507.32425	8606.1
517.33282	11396.4
531.34778	300764.3
545.37775	10578.9
548.36554	7464.6
563.38904	64720.8
605.2934	5510.0
605.40015	5922.4
623.29657	24446.1
623.4093	220343.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004U2
PEPMASS=623.407787
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 196.1388; sirius atomic difference: 14C, 16H, 2N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004U2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004U2
SCANS=4183
ADDUCT=[M+H]+
EXACTMASS=622.400487240788
FORMULA=N/A
SPLASH=splash10-0c01-1930000000-8e475df7d30449350839
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.0545	7133.0
57.07023	2790.8
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563.38165	40844.1
605.39325	4023.2
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004U3
SCANS=4184
ADDUCT=[M+H]+
EXACTMASS=622.402245898438
FORMULA=N/A
SPLASH=splash10-0ac0-1950000000-940193fcb910fb5525e5
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
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545.37494	4050.3
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END IONS

BEGIN IONS
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PEPMASS=623.412712
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 196.1437) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004U4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004U4
SCANS=4185
ADDUCT=[M+H]+
EXACTMASS=622.4054121300001
FORMULA=N/A
SPLASH=splash10-004i-0687927000-db54439ad32aac244db2
MS2_EXPLAINED_INTENSITY=N/A
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004U5
PEPMASS=623.430176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 196.1612; sirius atomic difference: 16C, 20H, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004U5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004U5
SCANS=4186
ADDUCT=[M+H]+
EXACTMASS=622.42287578125
FORMULA=N/A
SPLASH=splash10-0a4i-3930000000-bda98839363a7bb7e92c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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606.42651	1866.8
607.43085	1713.6
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624.4339	8407.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004U6
PEPMASS=624.301803
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 197.0328) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004U6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004U6
SCANS=4187
ADDUCT=[M+H]+
EXACTMASS=623.29450323
FORMULA=N/A
SPLASH=splash10-00y1-0466942000-df3b09417095f44a284c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004U7
PEPMASS=624.303424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 197.0344) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004U7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004U7
SCANS=4188
ADDUCT=[M+H]+
EXACTMASS=623.2961235600001
FORMULA=N/A
SPLASH=splash10-00kk-0356942000-f1ceace600c9ff09a1de
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004U8
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 197.731; sirius atomic difference: -6C, -6H, 4Cl, 2N, -1O, 3S, 1Si) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004U8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004U8
SCANS=4189
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-001i-1393000000-71db80471429b982cacd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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847.05579	7.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004U9
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 197.731) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004U9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004U9
SCANS=4190
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-000i-2293000000-e5f084cf580805ad67b7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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696.9425	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004UA
PEPMASS=625.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 197.731) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004UA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UA
SCANS=4191
ADDUCT=[M+H]+
EXACTMASS=623.9927
FORMULA=N/A
SPLASH=splash10-0fb9-1291000000-201e873aa0391db7129c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=N/A
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004UB
PEPMASS=625.430132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 198.1611) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004UB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UB
SCANS=4192
ADDUCT=[M+H]+
EXACTMASS=624.42283221
FORMULA=N/A
SPLASH=splash10-05dj-0677935000-e4dfdb2262329b85d0b6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004UD
PEPMASS=629.352863
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 202.0839) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004UD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UD
SCANS=4194
ADDUCT=[M+H]+
EXACTMASS=628.34556335
FORMULA=N/A
SPLASH=splash10-003r-0689746000-f50dc2648602a70d6f71
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 202.0852) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UE
SCANS=4195
ADDUCT=[M+H]+
EXACTMASS=628.34688306
FORMULA=N/A
SPLASH=splash10-0059-0688947000-f54acb404f5b5292b79a
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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1939.08911	20.0
1949.38892	20.0
1983.4259	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004UF
PEPMASS=629.383614
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 202.1146; sirius atomic difference: 17C, 14H, -1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004UF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UF
SCANS=4196
ADDUCT=[M+H]+
EXACTMASS=628.376313678832
FORMULA=N/A
SPLASH=splash10-05fr-0931000000-cc9c2d7b0ab16e4e6987
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05975	4353.1
103.05416	14033.7
105.03361	11255.3
105.06987	216076.2
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107.08176	5650.6
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111.04414	25095.2
111.08044	55724.6
111.11674	16499.2
113.05946	6504.9
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115.05411	19257.0
116.06179	3408.0
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118.32938	3558.0
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119.08553	184066.8
120.08882	5109.3
121.02838	9022.7
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122.06792	8998.6
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123.0441	18273.0
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125.09611	11667.9
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130.07306	5413.2
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134.06793	9245.6
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136.08394	6603.1
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165.05475	10581.5
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167.08549	70525.2
168.09433	5518.1
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169.10123	82886.4
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199.11169	84412.6
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476.24969	6059.3
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503.3154	6364.1
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585.3573	9765.0
593.362	72451.6
594.3653	19023.7
611.37292	154901.7
612.37701	53736.6
629.38361	284200.0
630.38715	75112.7
642.68683	4466.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004UG
PEPMASS=631.354576
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 204.0856) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004UG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UG
SCANS=4197
ADDUCT=[M+H]+
EXACTMASS=630.347275998487
FORMULA=N/A
SPLASH=splash10-0abc-1940000000-c79cf6f7b0b3e78376b3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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613.34515	15987.7
631.35291	19971.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004UH
PEPMASS=631.362363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 204.0934; sirius atomic difference: 16C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004UH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UH
SCANS=4198
ADDUCT=[M+H]+
EXACTMASS=630.355062627023
FORMULA=N/A
SPLASH=splash10-022a-1951000000-4dbbe24539b27a89acab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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227.10617	17047.7
227.14229	15073.5
228.14847	4415.7
229.12296	5937.3
229.15894	8742.8
231.1174	7243.6
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233.13618	14015.5
234.13986	5496.2
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237.0912	5095.3
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327.20038	4638.7
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329.18784	4199.1
331.16937	4086.7
333.18384	3959.1
337.18704	3679.5
339.17435	5046.6
339.21307	4180.1
341.15173	3438.1
343.20703	4299.8
345.18457	4810.1
349.19403	3924.2
351.21158	4609.9
353.18637	4101.5
355.20047	4828.5
357.18314	3478.7
357.22403	3747.6
365.19202	4757.9
369.18118	4381.5
371.2001	7248.1
373.2178	6152.2
385.21649	5905.9
389.21201	3577.8
395.1994	7609.8
397.21463	8986.6
398.22296	4046.5
413.20944	3314.6
451.26035	3927.3
461.25571	9337.6
471.30252	3873.6
473.26578	4075.4
476.25735	3176.4
479.25818	6473.7
487.28305	6342.9
489.31223	7355.8
495.28137	3697.3
502.28738	3683.8
507.32236	7081.2
513.29938	2976.4
517.31079	10228.3
535.32092	29808.9
536.32458	5121.5
553.33112	67142.1
554.33167	12077.9
571.34216	4588.8
613.349	7653.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004UI
PEPMASS=631.361877
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 204.0929) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004UI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UI
SCANS=4199
ADDUCT=[M+H]+
EXACTMASS=630.354577441406
FORMULA=N/A
SPLASH=splash10-0udi-0963131000-fe065567f336b33c3bd1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics maXis series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004UJ
PEPMASS=631.360469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 204.0915; sirius atomic difference: 16C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004UJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UJ
SCANS=4200
ADDUCT=[M+H]+
EXACTMASS=630.35316903
FORMULA=N/A
SPLASH=splash10-00dj-1895210000-31a99739d645179052e7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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ADDUCT=[M+H]+
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1998.15723	200.0
END IONS

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PEPMASS=631.361385
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 204.0924) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UL
SCANS=4202
ADDUCT=[M+H]+
EXACTMASS=630.35408527
FORMULA=N/A
SPLASH=splash10-0532-1795310000-43bdda8b2a4005f09fbf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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END IONS

BEGIN IONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
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INCHIAUX=N/A
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BEGIN IONS
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CHARGE=1
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000004UN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UN
SCANS=4204
ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 204.0928; sirius atomic difference: 10C, 12H, 4N, -1O, 1S) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004UP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UP
SCANS=4206
ADDUCT=[M+H]+
EXACTMASS=630.35451864
FORMULA=N/A
SPLASH=splash10-0002-1985210000-c49d98c95fa47e02cb0e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 204.0929) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UQ
SCANS=4207
ADDUCT=[M+H]+
EXACTMASS=630.3546363300001
FORMULA=N/A
SPLASH=splash10-07pj-1794210000-2d6cbe6948fdf5c20e1d
MS2_EXPLAINED_INTENSITY=N/A
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 204.0931; sirius atomic difference: 16C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004UR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UR
SCANS=4208
ADDUCT=[M+H]+
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FORMULA=N/A
SPLASH=splash10-0h32-2984221000-33432edcaea1b8535656
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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1906.7981	172.0
1908.49976	188.0
1915.06213	228.0
1915.86255	196.0
1921.06934	124.0
1934.04736	172.0
1935.73499	260.0
1936.7146	224.0
1938.24585	172.0
1939.82153	188.0
1943.03613	248.0
1943.1062	116.0
1943.32532	96.0
1948.84131	184.0
1951.23779	232.0
1954.64624	248.0
1962.44971	220.0
1962.52014	244.0
1964.33472	188.0
1964.74878	328.0
1965.58594	252.0
1966.8905	140.0
1969.64221	328.0
1973.04028	220.0
1974.97449	216.0
1981.51733	260.0
1982.17212	256.0
1984.13745	148.0
1987.85815	184.0
1990.07458	180.0
1997.29968	204.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004US
PEPMASS=631.362093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 204.0931; sirius atomic difference: 16C, 12H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004US
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004US
SCANS=4209
ADDUCT=[M+H]+
EXACTMASS=630.35479256
FORMULA=N/A
SPLASH=splash10-0229-1984210000-f4ecac3c66a54ed05218
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1990.42542	108.0
1992.00439	156.0
1996.73608	208.0
1998.8064	184.0
2003.27039	212.0
END IONS

BEGIN IONS
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PEPMASS=631.362346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 204.0933) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004UT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UT
SCANS=4210
ADDUCT=[M+H]+
EXACTMASS=630.35504555
FORMULA=N/A
SPLASH=splash10-022a-2894210000-6d8f9d73fb8c46a92b33
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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END IONS

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INCHI=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 204.0936) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004UW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UW
SCANS=4213
ADDUCT=[M+H]+
EXACTMASS=630.35530625
FORMULA=N/A
SPLASH=splash10-01ot-0895210000-27e781c8b80a783a2510
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

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SEQ=*..*
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INCHI=N/A
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PI=Pieter Dorrestein
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004UZ
SCANS=4216
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FORMULA=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004V0
PEPMASS=631.363029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 204.094) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004V0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004V0
SCANS=4217
ADDUCT=[M+H]+
EXACTMASS=630.35572936
FORMULA=N/A
SPLASH=splash10-08fr-1795210000-be7b1d25ac093a334c13
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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SEQ=*..*
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PI=Pieter Dorrestein
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INCHI=N/A
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END IONS

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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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END IONS

BEGIN IONS
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PEPMASS=631.363779
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 204.0948) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004V3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004V3
SCANS=4220
ADDUCT=[M+H]+
EXACTMASS=630.3564794600001
FORMULA=N/A
SPLASH=splash10-006t-1894210000-035a67ee356ff324d21e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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BEGIN IONS
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004V5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004V5
SCANS=4222
ADDUCT=[M+H]+
EXACTMASS=630.3606079
FORMULA=N/A
SPLASH=splash10-001i-0598866000-035e047b8fbabb06458c
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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423.2002	156.0
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425.28854	60.0
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427.17654	104.0
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433.3042	248.0
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768.76135	20.0
777.2901	20.0
779.44214	124.0
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879.58032	128.0
883.28101	92.0
907.28247	20.0
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958.4588	20.0
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989.92358	20.0
998.078	20.0
1000.68622	20.0
1006.57495	20.0
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1246.85193	80.0
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1341.68787	20.0
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1569.66248	20.0
1627.17346	20.0
1642.49438	20.0
1660.81042	100.0
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1712.16211	20.0
1732.78101	20.0
1752.59937	20.0
1757.22986	20.0
1807.57104	20.0
1817.22803	20.0
1844.10706	20.0
1846.39575	20.0
1950.37317	20.0
1984.5166	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004V6
PEPMASS=631.881144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 204.6121) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004V6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004V6
SCANS=4223
ADDUCT=[M+H]+
EXACTMASS=630.873844351435
FORMULA=N/A
SPLASH=splash10-06uv-0943211000-a226d631a55429a1fbbe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05969	2635.1
103.0542	4282.6
105.06982	55605.4
106.07309	5393.6
107.04908	16679.6
107.08546	34518.1
108.08865	2156.0
109.0647	36735.3
109.1011	5825.9
110.06818	3330.2
111.04389	4511.8
111.08035	3886.8
113.05949	5011.6
114.09132	3080.1
115.05395	4146.7
117.06981	20551.0
118.07309	2910.3
119.08546	26623.7
119.24116	1708.7
121.06467	26485.1
121.10096	16827.1
122.10418	2239.8
123.04409	3763.7
123.08036	12888.1
124.07572	13549.5
125.05949	3112.4
126.09101	1997.4
127.07517	2626.4
128.06215	3145.8
129.06976	19087.8
129.1026	1892.8
131.04913	4556.0
131.08051	3400.0
131.08548	65353.1
132.08868	4984.1
132.10144	2359.0
133.06461	20994.1
133.0968	2452.8
133.10107	24991.8
134.06813	2225.0
135.08026	10674.5
135.11681	5329.1
137.05962	3027.7
137.09602	2614.3
139.07516	4603.3
141.05434	4215.0
141.06961	8760.1
142.07753	2831.3
143.08549	23019.0
145.06471	17255.6
145.10115	27783.9
146.10411	4053.0
147.08044	26091.8
147.11667	13795.8
148.08353	2428.8
149.05954	2514.1
149.09605	15771.7
149.13255	3913.5
150.09134	10071.8
151.07544	10179.2
151.11147	2511.1
152.07832	2239.0
155.08527	16070.6
156.08882	2606.1
157.06453	1775.2
157.1011	24124.6
158.08093	6405.7
158.10437	3827.6
159.08035	18655.6
159.11693	20409.4
161.09596	17276.2
161.13232	5613.6
163.07526	1905.1
163.11142	4790.7
163.14767	1913.8
165.09076	6528.2
165.12695	1797.8
166.08615	14488.6
167.0853	7458.1
169.10112	20440.2
170.81209	2269.7
171.08029	9356.4
171.11679	22179.6
172.11938	3918.7
173.09593	14091.9
173.1326	13933.3
175.07509	2299.6
175.11163	11408.7
175.14778	4826.8
176.09151	2532.7
177.09103	10768.4
177.12704	4778.0
178.10701	3381.5
179.08565	3209.2
181.10103	15905.8
183.08005	5136.9
183.11691	18335.8
184.11981	2997.6
185.09602	7085.7
185.13235	15593.2
187.11115	10182.2
187.14777	4472.0
188.11485	1787.0
189.09079	2998.5
189.12712	4539.8
190.10735	2528.0
191.08524	1998.5
191.10674	3628.3
192.10168	14799.1
192.63303	1841.2
193.10115	8841.3
193.12177	2517.8
194.11745	3143.8
194.21046	1824.0
195.07922	1999.6
195.1011	2109.9
195.11668	13620.6
196.13312	2235.2
197.09618	8667.2
197.13251	17559.2
198.13518	3636.3
199.11163	13453.4
199.14784	9608.5
201.12715	3810.0
201.16463	2241.4
202.14381	9405.2
203.10619	4004.9
205.10126	4056.5
205.12196	4978.1
207.11652	7643.0
209.13248	10995.1
210.11252	16531.7
210.13565	2416.9
211.11105	3803.8
211.14815	10436.9
212.12794	12492.4
212.15283	1791.7
213.12727	6515.5
213.16353	3484.5
214.14354	2480.3
215.14281	7639.1
216.15836	1909.2
216.87994	1801.1
217.12224	6524.1
217.15878	2014.5
219.11688	4103.6
221.09579	4213.2
221.13193	8986.4
223.11156	6611.0
223.14807	9222.0
224.11545	2189.5
225.12712	7629.7
225.16368	6922.1
227.14253	7133.4
228.123	17345.0
229.12273	2301.9
229.1586	2690.9
230.13853	27114.6
230.16194	2145.6
231.1165	3019.1
231.14041	3616.2
233.13222	5719.9
233.15279	2899.5
235.11153	3118.2
235.14868	10090.3
236.12801	3835.8
236.1543	1854.3
237.12665	3499.5
237.16377	5467.2
239.14268	7926.7
239.17915	3399.9
240.14592	2476.9
241.12273	3409.4
241.15829	4876.2
244.13342	8870.4
244.15405	4835.2
245.1324	5228.0
246.13341	21166.1
247.14824	4601.0
248.15282	2061.8
249.12718	4216.7
249.16338	6473.1
251.14243	5798.2
251.17882	2228.0
253.15866	4791.2
254.13855	3826.4
257.13171	4024.8
257.15326	10170.0
259.14807	2892.3
261.12653	2416.4
261.16345	7814.2
262.1438	11083.9
262.16699	2165.3
263.14294	3648.1
263.17923	3822.6
265.15768	5355.3
265.19446	3018.6
266.16278	1877.7
267.13651	2205.3
267.17361	2323.1
267.65573	2589.7
269.13589	1838.8
269.15201	3724.9
270.17004	6502.3
271.16962	1851.0
272.14914	27553.4
273.15161	2378.1
273.16443	3448.9
274.1694	2220.5
275.14212	2645.9
275.17947	2854.1
277.15817	5297.1
277.19504	3774.8
278.17474	5167.4
279.17511	4667.1
280.1543	47797.1
281.15762	8599.5
281.18994	3283.5
283.16986	2847.9
284.15472	2183.7
285.16406	2560.4
285.18427	1770.9
287.17886	3336.8
288.15909	2974.4
289.15955	2860.0
289.19489	2141.8
290.15973	35940.9
291.16278	5646.5
293.18927	2517.9
295.16901	3085.8
297.18411	5776.4
299.17914	3170.5
301.19528	3163.7
303.17426	3393.1
303.20975	3714.8
305.18976	6939.0
306.16965	7088.6
306.19333	2139.6
307.17218	3147.8
307.20465	2914.7
308.16956	5599.2
311.17856	2045.4
312.19644	2300.7
313.19467	4282.9
315.17386	2634.7
315.20981	3191.5
317.18964	2076.8
319.20584	3042.2
321.18497	3070.4
321.22128	2354.3
323.19809	1994.2
323.68286	3019.0
324.18112	13593.8
327.68741	2333.4
330.20651	11632.7
331.20856	3923.4
337.21625	2667.8
339.21072	3257.2
340.21091	5717.2
342.19095	36031.3
343.1947	6198.1
344.20844	2394.9
348.2179	16555.8
349.21799	5958.9
350.70139	2071.7
356.22128	5022.7
357.22443	3852.8
358.22226	11378.0
360.20151	95756.5
361.20471	19143.5
363.23041	3857.9
371.23737	2701.8
373.25137	1989.6
374.23358	14879.3
375.23349	5847.3
376.23349	15540.3
378.21201	55181.4
378.23557	4123.0
379.21579	8123.2
381.24292	2006.4
382.23816	3681.5
383.7215	4141.2
389.24731	2275.9
392.24307	19716.2
393.24619	5080.4
394.22128	2222.3
400.24396	2263.7
401.24814	2022.8
402.22571	3147.2
410.25327	35721.5
411.25656	9258.3
413.24591	2361.4
418.258	3900.3
420.23877	2489.8
425.20078	2069.9
428.23563	3733.2
428.26395	56628.9
429.26706	13706.4
430.2417	1990.7
436.26779	5618.3
437.27151	2064.0
446.27499	88090.0
447.2782	22554.4
448.25308	3578.4
448.28082	5077.6
449.77615	2252.4
451.2601	2100.9
453.27972	5011.8
454.28113	8415.1
455.28455	2654.1
456.25885	2170.2
458.78305	3427.3
459.28329	2118.9
464.26337	3354.5
467.78525	2753.9
471.289	6406.3
472.29065	16881.0
473.29437	7006.0
474.34106	1955.5
480.29495	3674.6
482.27374	2128.9
494.80173	4973.6
496.2916	2693.0
498.30722	4161.0
500.2861	3141.1
508.29077	4251.4
511.315	2755.4
512.30109	4138.8
514.31024	2832.6
517.34381	1944.9
518.29596	3120.7
526.30078	6825.5
532.32635	5139.7
536.30658	5702.6
540.32404	2146.8
544.31287	4584.4
545.31702	3808.3
547.32959	2194.0
548.31818	3360.8
550.33441	3508.6
551.34448	2818.4
556.32825	2831.1
557.33478	1931.3
558.33539	3374.5
559.38666	1940.5
561.34064	2421.5
562.32251	9920.4
564.84399	2487.9
568.34973	3427.7
569.34302	4617.5
574.34711	1908.7
576.34955	2386.6
577.85138	4136.9
578.34888	2972.4
579.34473	14832.9
580.33325	9322.0
581.33301	3319.1
586.35925	2597.9
586.85449	3300.6
587.35675	8135.1
592.34711	2557.4
594.3623	3915.9
595.85876	6065.9
596.35944	7208.6
596.86517	2248.5
597.35767	4446.5
604.36853	5887.8
604.86542	5578.3
605.3681	7049.0
610.35693	4472.2
612.37384	5409.8
613.87024	7221.2
614.37024	7027.1
614.87384	4500.9
615.36469	2928.4
622.87494	8380.2
623.37836	8751.6
623.87646	5662.6
624.05206	1937.2
628.36932	4311.4
629.37238	2519.9
630.38391	7115.6
631.38898	3867.1
632.30853	2048.0
632.37061	2862.5
632.83728	11526.7
632.88422	3599.6
633.33368	3049.1
633.38538	1959.5
646.37909	14952.2
647.38177	3501.2
648.39508	10727.0
649.39624	4390.4
650.37115	3239.0
664.38885	2320.7
684.4082	2691.8
702.42352	3643.2
720.43146	4681.3
738.44153	3919.8
739.44409	2261.1
740.4563	1970.8
756.44977	5734.2
757.45435	4254.7
764.45496	2295.8
774.46088	6921.5
775.46588	4471.4
813.50488	2105.0
970.57837	2264.2
1169.84692	2444.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004V7
PEPMASS=633.349619
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 206.0806) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004V7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004V7
SCANS=4224
ADDUCT=[M+H]+
EXACTMASS=632.34231919
FORMULA=N/A
SPLASH=splash10-00or-0587956000-61af9b4d7c8e7776d2c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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866.18335	80.0
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912.495	124.0
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953.51886	96.0
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988.53192	120.0
999.36261	128.0
1006.55908	20.0
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1143.8562	132.0
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1235.68091	88.0
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1505.17505	88.0
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1560.72632	20.0
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1628.76147	164.0
1690.14697	20.0
1722.04089	20.0
1755.55725	20.0
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1771.43652	20.0
1783.5061	120.0
1784.93372	20.0
1790.86853	20.0
1831.43738	20.0
1840.62048	36.0
1867.89526	20.0
1886.44885	20.0
1906.81274	20.0
1907.79382	20.0
1923.95337	20.0
1938.11487	20.0
1956.2041	20.0
1966.01184	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004V8
PEPMASS=638.35332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 211.0843) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004V8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004V8
SCANS=4225
ADDUCT=[M+H]+
EXACTMASS=637.346020332074
FORMULA=N/A
SPLASH=splash10-00lj-0953120000-79b9129277404b527f84
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.42224	1951.9
103.05408	5741.4
105.06633	3834.7
105.06986	66664.9
107.0491	18395.2
107.08552	48115.8
109.0648	9842.4
109.09763	3334.7
109.1012	52147.2
110.10444	5109.6
111.044	5343.4
111.0803	4319.4
113.02328	16377.6
113.05967	9159.7
113.67723	1899.5
115.03894	7885.5
115.05415	4860.9
117.06987	60401.8
118.07307	2835.9
118.80067	1857.4
119.04893	4303.9
119.08551	46788.5
120.08887	3902.3
120.26965	2128.7
121.06469	16542.6
121.10116	26728.0
123.04399	30408.7
123.08044	12793.7
123.11697	10017.4
125.02322	3694.4
125.05943	10450.4
125.09594	2537.2
128.0619	7914.8
129.06982	51975.2
130.07335	2327.7
131.04909	7334.6
131.08044	2761.5
131.08548	81021.2
132.08871	3946.0
133.06477	18899.7
133.10112	36444.8
134.10445	3133.3
135.04387	1863.6
135.08038	8576.3
135.11681	31718.6
137.05957	27417.1
137.09627	4387.8
139.03891	124597.2
139.07532	6566.3
140.04233	4448.0
141.01826	3232.5
141.05457	57277.3
141.06976	18785.7
143.08551	38056.0
144.0574	2398.1
144.08865	2546.8
145.06479	21238.1
145.10115	46323.8
146.10434	3743.0
146.37468	2271.8
147.04393	5582.7
147.08029	29072.8
147.11674	37957.4
149.05974	32330.1
149.09615	4408.8
149.13237	18565.7
151.07544	8006.0
151.11139	3482.1
153.05453	4392.0
153.0695	5334.7
155.07025	26678.7
155.08549	30710.7
156.08856	2443.9
157.065	9582.9
157.10117	31363.5
159.08022	12691.2
159.11687	39055.2
160.11951	2399.2
161.05974	12479.7
161.09615	7033.9
161.13254	30126.5
163.07523	27506.6
163.11145	3814.7
163.14781	3173.3
165.05466	58852.6
165.06958	5728.9
165.09091	47827.6
166.05795	4619.6
167.07025	83836.4
167.08537	26987.3
168.07364	3397.0
168.08844	2317.7
169.06459	5738.4
169.10107	32135.3
171.08023	14017.6
171.11682	36491.9
172.08287	2360.1
173.05975	5180.6
173.09619	11417.7
173.13248	25939.6
174.13582	2516.4
175.07547	14687.1
175.11154	5131.0
175.14809	6128.0
177.05464	18193.5
177.09108	5794.3
177.12695	9552.4
179.08556	17114.9
181.06491	2862.1
181.08621	15531.7
181.10109	33601.3
183.06523	60346.3
183.08023	18183.8
183.10165	19801.4
183.11668	22008.2
184.06847	2098.5
184.12029	2897.4
185.05949	3660.0
185.08087	24620.0
185.09596	12229.5
185.13239	24543.3
186.1407	2473.6
187.0752	8478.1
187.11143	6286.9
187.14806	91771.3
187.15506	1689.2
188.1515	9150.8
189.09081	13692.1
189.12775	2307.4
189.16379	3169.3
191.07031	21524.8
191.08553	7554.7
191.10663	4145.0
193.08621	10053.2
193.10114	16925.1
195.08018	7334.2
195.11678	25719.3
197.06023	2775.2
197.09583	8440.6
197.13231	17913.3
199.0751	8430.5
199.11137	12445.1
199.14764	14198.2
201.09055	11316.2
201.12694	7196.1
201.16335	3119.3
203.07048	2914.2
203.10632	4242.6
205.08588	2605.0
205.10109	14471.1
205.64812	2112.8
207.06522	5542.0
207.08102	3234.0
207.10156	15628.3
207.11691	19958.2
208.06947	2061.7
209.08073	33070.0
209.09578	10964.5
209.13213	11638.2
211.07518	5012.4
211.09639	2724.6
211.11172	9967.8
211.14809	29917.0
212.1548	2982.2
213.091	9031.7
213.12755	5731.0
213.16367	22476.2
215.0708	2386.6
215.1068	8852.5
215.14293	3738.5
217.04753	2532.5
217.08618	9154.8
217.10129	4343.6
217.12267	5637.2
219.08058	2149.9
219.10196	10769.4
219.11688	13785.0
221.09676	9642.8
221.13234	20129.5
223.07483	2702.0
223.09659	4229.7
223.11176	15146.0
223.14793	15747.9
225.09093	10799.3
225.12741	8366.5
225.1636	7313.3
227.09137	5855.4
227.10645	11001.0
227.14337	4835.6
227.17915	22355.4
228.18272	3138.8
229.08481	2161.7
229.10211	3251.8
229.12282	5267.4
229.15747	2827.5
231.10149	4581.3
231.11681	8980.4
231.1377	2228.5
233.08057	8008.4
233.09656	4309.2
233.11792	2970.1
233.13234	13385.0
235.0757	3198.2
235.09645	60549.4
235.11168	12108.9
235.14812	14326.8
236.09988	4517.4
237.09073	8036.8
237.11182	2800.8
237.12735	10473.8
237.16374	22864.5
238.16747	2774.0
239.10635	14081.0
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239.17961	15145.7
241.08539	3637.0
241.12201	35303.9
242.12601	6124.6
243.10167	6257.1
243.11674	5463.8
243.13792	4088.4
245.09685	2408.6
245.1172	3228.5
245.13248	11584.2
247.09767	2710.4
247.11194	10609.1
247.1481	9845.8
249.09146	4378.2
249.11227	6413.3
249.12756	14086.8
249.16365	7531.1
250.13141	2258.2
251.09148	5952.4
251.10641	18217.3
251.14294	5959.7
251.17953	7151.0
253.08669	3234.8
253.10718	69654.2
253.12175	10384.7
254.11052	3689.0
254.91833	2349.0
255.10155	8348.6
255.1165	5201.7
255.13712	6130.3
255.17438	14861.7
257.11731	7118.1
257.13205	6863.6
257.19	14096.3
259.09653	17446.0
259.1105	3375.4
259.13336	4618.9
259.14777	7633.9
261.09097	3006.0
261.11224	10377.5
261.12769	6653.8
261.16376	14616.2
263.10638	6202.7
263.12918	4212.3
263.14304	9314.1
263.1792	11078.6
264.11011	2029.0
265.12268	14799.4
265.15866	7901.5
267.13779	12487.5
269.11746	10736.1
269.13278	5663.6
270.12164	2407.4
271.0968	3430.4
271.11819	2931.8
271.133	7674.1
271.14676	4033.1
271.16928	3076.1
273.1131	4139.8
273.12762	6106.3
273.16376	3854.8
275.09137	11513.1
275.10675	9056.1
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275.14246	5020.9
275.17935	4493.5
277.1073	4846.2
277.12219	12317.4
277.15845	6078.2
277.19543	14109.9
278.1998	3029.9
279.12387	3246.3
279.13803	7591.5
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281.11743	4858.6
281.15372	4830.9
281.19022	9414.8
283.11267	3166.5
283.13272	6894.9
283.1478	4802.1
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285.12738	3050.8
285.14828	3318.5
285.16302	4931.9
287.09134	15387.2
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287.14288	4452.6
287.17981	5679.2
289.12189	7874.1
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289.15878	11828.4
289.19495	7211.1
290.16162	2822.5
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293.18945	4529.8
295.13272	9607.1
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297.14914	3715.0
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301.15887	8203.9
301.19467	8111.4
303.08575	6971.2
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304.14117	2326.6
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305.15363	8841.4
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306.1058	3725.3
306.1933	4625.8
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315.12192	3079.2
315.13785	5117.4
315.17505	4410.7
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321.18527	9028.3
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323.11215	11776.7
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323.19989	11868.0
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335.16403	3749.2
337.14365	4954.9
339.15964	2981.1
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345.13141	3992.5
345.14896	5316.0
345.18561	3844.3
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348.20374	3736.4
349.14484	2993.9
349.17969	10872.0
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351.12167	2421.9
351.17667	2791.5
351.19547	10492.0
353.17386	3447.1
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355.17123	2700.8
357.22189	6522.2
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365.17447	6883.0
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366.21439	6990.9
367.15149	2442.9
367.19003	8430.1
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369.18497	4035.5
369.20471	11604.9
371.14636	2939.8
373.14484	2969.9
373.2171	2496.6
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383.20294	3529.0
383.22153	66577.0
384.22491	11348.2
385.18011	3241.2
385.2182	10387.1
385.23773	2729.2
387.15836	2864.3
389.17523	5777.2
389.24887	2528.7
391.1535	4937.2
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397.25256	3241.3
399.23221	3592.2
401.15973	8785.7
401.2114	2847.3
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403.19083	4250.8
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417.24179	4765.4
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422.23978	3722.1
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439.18979	4672.5
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447.25583	3707.4
447.34506	4870.3
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451.26248	3988.9
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457.20068	6800.1
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467.25815	13437.5
468.26212	3945.3
469.23895	2399.4
469.27353	10757.5
471.25314	3042.1
475.2124	10151.0
476.21701	2990.6
477.24161	9847.6
478.24524	3740.2
479.27829	14777.5
483.23895	2470.6
485.2688	11567.2
486.27203	3575.5
487.28351	18477.6
488.28497	3956.4
489.26318	4202.9
493.22198	12547.1
494.22504	3457.0
495.25272	31561.5
496.25699	7612.3
497.28876	3528.9
503.27957	6145.7
504.2829	4132.1
505.2594	3710.4
505.29373	18811.9
506.29651	4510.1
507.27469	2465.6
511.23212	9025.8
512.23407	2671.5
513.26337	54673.0
514.26648	14664.0
521.25275	2434.7
523.30511	4254.3
531.27386	99035.6
532.27759	28394.1
535.24512	2516.9
549.28448	136915.3
550.2876	39571.1
567.29523	88418.8
568.29816	21474.4
585.30518	14330.2
603.31708	3490.0
619.32269	6401.3
620.32617	7791.8
637.33563	10735.5
638.33716	7210.5
639.3111	7199.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004V9
PEPMASS=639.402312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 212.1333) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004V9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004V9
SCANS=4226
ADDUCT=[M+H]+
EXACTMASS=638.3950116931641
FORMULA=N/A
SPLASH=splash10-052g-2930001000-ac779d3d8bc59a33c809
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
71.08653	2424.3
71.26868	3569.2
75.13628	1370.3
79.05488	12481.3
81.07048	15821.2
83.0498	3143.2
83.08614	9379.2
85.06554	1524.3
85.90545	1346.1
87.0443	1925.4
87.28344	1436.7
91.05478	29284.6
91.92128	3625.8
93.07038	44294.5
94.25845	1565.7
95.04985	8822.0
95.08601	40619.3
96.85749	1158.5
97.0602	1163.5
97.06523	41482.0
97.10124	2056.2
103.05421	1901.6
105.04504	1616.7
105.07024	32827.9
107.08593	28814.5
109.0583	1384.5
109.06518	6716.2
109.10154	29692.8
111.0808	11955.8
113.09644	51816.7
115.05484	1843.8
117.07014	10902.9
119.08575	54852.3
119.09436	2346.8
121.06477	6272.4
121.10139	20450.1
122.03405	1631.9
123.04183	2646.1
123.08073	4160.6
123.1171	4448.0
125.09625	1716.6
128.06239	4334.1
129.06989	10660.1
130.078	2784.7
131.08572	24609.2
132.69875	1514.9
133.06544	2000.5
133.08618	1931.9
133.10118	29970.0
134.07002	2724.6
135.08049	24317.3
135.11717	9120.9
137.09604	11874.5
141.06972	5379.9
142.07773	9791.0
143.08546	22163.8
144.09348	4114.9
145.06538	1606.3
145.10123	24450.5
147.08038	35776.5
147.11693	4725.5
149.09615	25965.2
151.11192	4323.7
153.12741	2400.5
154.07784	3032.6
155.08748	10388.1
155.1066	92131.2
156.09323	8995.6
157.10127	31253.9
157.1129	1306.8
158.10965	7423.0
159.08054	23124.2
159.11717	12405.6
161.09641	14021.1
161.13309	3733.0
163.11157	3504.0
165.07004	6234.0
166.07739	2134.7
167.08597	6318.2
168.09285	3620.7
169.10123	15939.9
170.10919	6279.5
171.11684	17129.7
173.09628	14583.2
173.13248	20953.8
175.11189	4718.2
175.14903	2638.5
177.08884	7649.3
178.07846	2345.6
178.09227	2267.3
179.08549	9495.1
179.1069	1949.7
179.14351	1574.6
180.09378	2873.8
181.10078	9758.1
182.10918	4324.8
183.11668	12698.5
184.12511	2413.8
185.09662	2208.2
185.13234	8710.0
187.11214	3562.6
187.1489	3853.7
189.12808	2544.8
192.09341	3186.4
193.10126	10323.4
194.10945	4162.9
195.11713	13703.6
196.12444	4221.9
197.09592	1669.0
197.13208	12183.5
199.11246	2995.7
199.14807	24280.6
200.12158	1938.8
203.08511	2274.4
205.10075	2588.1
205.1205	1481.8
206.10936	6542.6
207.11696	17623.7
208.12556	5526.4
209.09662	2021.9
209.13219	17513.7
210.10478	2216.1
210.14059	2409.9
211.1127	5070.3
211.14819	6059.1
212.16483	2404.2
213.12782	3773.1
213.16368	2032.0
215.14378	2798.9
217.10231	4198.7
218.10945	3348.1
219.11729	8070.0
219.13736	2179.9
220.12473	6764.4
221.13322	14176.1
221.15262	3235.4
223.11188	3177.5
223.14853	6522.2
225.1273	2126.6
225.16382	2649.1
227.14418	2122.0
230.10956	2194.4
231.11749	5044.2
232.12524	6433.1
233.13237	10224.1
234.14076	3817.3
235.14781	10427.8
237.12747	3215.1
237.164	5348.2
239.14262	2327.0
239.1795	6010.7
243.1169	2463.1
244.12518	2395.3
245.13281	6853.7
246.14035	2442.4
247.14789	8350.5
248.15694	3226.2
249.12683	3825.7
249.16499	6266.3
251.17883	8807.4
253.19547	1997.7
257.13345	4108.3
258.14124	2037.7
259.14896	6626.0
260.15622	4608.4
261.16553	8351.0
263.14395	6471.6
263.18182	7655.4
264.18719	1984.6
265.15979	1586.2
265.1958	6956.2
271.14883	2639.6
273.16391	4352.1
274.17154	2263.7
275.14301	1913.4
275.17889	6638.9
277.19516	6084.6
283.14792	2318.7
283.26419	4416.8
284.26657	4224.2
285.16449	2582.9
286.17139	1989.1
287.17993	3815.3
289.16116	1770.5
289.19409	2391.4
290.13525	1546.5
291.21078	4000.1
299.17908	3480.5
301.19571	2734.6
303.20624	1828.3
305.18851	2433.0
313.19504	3555.4
315.21191	3720.8
319.20688	3670.5
327.20984	2929.6
329.22375	7153.4
333.21756	2128.4
355.24365	3407.7
373.28525	2326.8
383.27225	5283.2
389.24722	2396.1
411.26898	9855.7
535.3324	4937.6
549.35077	4295.9
563.3866	2164.1
581.39795	3402.7
623.40704	2127.2
629.45917	2089.6
641.22662	3633.1
641.41083	131088.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VA
PEPMASS=640.424927
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 213.1559); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VA
SCANS=4227
ADDUCT=[M+H]+
EXACTMASS=639.417627087456
FORMULA=N/A
SPLASH=splash10-0203-0961000000-b32eb729f1b5966dbf82
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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102.05495	19308.3
105.06994	21295.5
107.08555	35691.6
109.06487	17482.4
109.10124	23447.7
111.0805	19217.1
113.09612	129503.4
113.09949	2250.3
114.0994	6267.2
115.05434	2296.2
115.0752	3959.7
116.07079	10404.0
117.06996	9648.5
119.08555	28874.1
121.06461	5672.4
121.1012	22602.7
122.09647	2220.0
122.89852	2155.8
123.08041	44984.2
123.11679	12082.3
124.08364	1913.2
125.0598	6913.7
125.09145	3262.7
125.09614	158383.4
125.10001	2227.8
125.10092	4619.2
126.0993	8474.9
127.07531	2937.4
127.11179	2934.3
128.06229	2843.9
129.06969	7416.8
131.08562	21241.8
133.10123	24213.5
135.08047	17006.9
135.11665	5988.9
137.09607	26445.3
138.09937	2006.3
138.26894	1696.5
139.07547	12320.3
139.11151	12337.8
141.06973	3284.3
141.09099	44189.2
142.07765	5761.9
142.08664	2500.6
142.09419	2277.2
143.08051	2202.7
143.08562	22010.6
145.10117	31732.6
146.08095	5310.0
146.10439	3626.7
147.08028	4809.6
147.11688	17039.8
149.06006	3768.8
149.09625	29937.1
150.09918	3037.1
151.07552	4702.5
151.11179	20446.8
151.13701	1820.4
152.1154	2812.9
153.0546	2156.5
153.09126	14045.7
155.08577	8717.6
155.10684	9768.4
157.09534	3135.8
157.10129	37734.9
158.10468	4658.2
159.08041	3957.4
159.11699	27380.9
161.09608	12423.4
161.13261	5074.3
163.11166	19623.0
164.60391	1670.7
165.09108	5033.5
165.12706	3862.9
167.0851	4267.8
167.10681	5900.3
169.10112	29181.1
169.12224	1800.3
170.10405	2286.4
171.11681	40546.0
172.08855	1889.4
172.1201	3575.4
173.09616	15132.5
173.13251	12655.2
175.11172	20565.6
177.09088	5451.3
177.12755	16177.3
178.13036	2750.2
179.08591	2006.3
179.10669	12023.1
179.14293	3035.4
180.09369	1998.8
181.08591	3188.4
181.10121	19436.1
181.12221	5218.4
181.33907	1793.7
182.1089	5695.0
183.10193	11728.9
183.11693	41447.7
184.11967	2973.9
185.08095	2928.5
185.09595	6058.1
185.13252	26665.9
186.13594	2159.7
187.11172	21953.1
187.14809	6774.9
189.0907	3405.6
189.12744	16418.7
191.10655	5428.0
191.14281	6520.4
193.08589	7431.6
193.10101	5823.1
193.12238	6054.9
195.10193	2417.1
195.11681	30970.4
195.13748	2426.2
196.12459	6647.4
197.11768	2524.9
197.13249	38272.1
198.13585	4177.8
199.11206	14536.0
199.14815	23583.4
200.15146	3880.7
201.12733	15911.2
201.1637	3199.6
202.13474	1736.8
203.10622	3157.2
203.14291	10739.9
205.12222	21375.4
206.11703	2352.2
206.12598	1838.2
207.11713	17180.2
207.13789	18857.5
207.42242	2093.7
209.08069	2821.3
209.09558	2582.3
209.11726	2687.3
209.13251	38800.7
210.13809	4097.9
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211.14812	33329.5
212.1515	3475.7
213.09003	2176.7
213.12758	16512.7
213.16338	12039.9
215.10635	4030.4
215.1431	14116.2
216.13821	2839.9
217.12271	5014.3
217.15863	5252.6
219.10129	2198.9
219.11649	8729.8
219.13844	10148.1
220.12376	2933.1
220.1331	2330.2
221.13251	19115.7
221.15367	3313.3
222.13896	2176.1
223.1122	4691.2
223.13309	2281.2
223.1367	2222.2
223.14822	26200.9
224.11926	2544.6
225.12738	11726.9
225.16389	35760.4
226.16704	4460.3
227.14301	12042.3
227.17871	3613.5
229.12268	4025.4
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231.11722	2324.6
231.13783	12671.7
231.17413	6154.1
233.13252	10787.7
233.15346	2251.7
235.14821	19936.5
235.1687	3631.8
236.15543	3652.3
237.1273	4513.9
237.14967	13154.3
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238.1693	1827.1
238.59723	1909.7
239.14311	14563.0
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241.15871	9630.0
243.11719	2065.4
243.13771	6423.3
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245.133	8754.3
246.13937	4292.4
247.14809	15429.3
248.15527	3592.1
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249.16376	20660.6
250.16904	2791.6
251.12839	3503.6
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251.17947	44200.5
252.18269	5756.7
253.15837	6665.1
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255.17471	12248.5
256.17688	3086.8
257.13281	2608.7
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283.16882	4761.3
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284.20984	2267.8
285.16434	6275.1
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287.20065	3001.4
288.18478	3344.2
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289.19522	12198.9
291.15942	2592.2
291.1748	9629.1
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297.18469	5730.2
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301.19507	10211.9
301.21463	4081.9
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345.22116	4283.4
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387.23251	3194.4
387.26843	2478.4
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392.26715	2548.1
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399.26801	6028.4
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425.30597	6554.1
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432.29752	2615.2
433.27505	3088.9
435.47391	2016.9
437.30762	1991.7
443.2948	5995.9
446.30444	3525.1
449.30533	2795.3
457.31058	3736.2
462.30093	4224.3
463.31964	5778.1
475.28934	2448.5
475.32132	10324.6
476.32153	2653.2
478.33115	4076.1
481.33005	3740.5
489.33755	2682.9
493.3302	2589.0
494.32797	2406.6
504.34671	2529.6
507.31076	3600.5
507.34644	10259.5
508.3493	5316.3
532.34106	4596.4
536.37274	3418.1
538.35315	4850.3
539.37164	5864.7
548.37683	2865.7
564.36908	10176.8
576.36914	6153.0
580.39929	8055.6
590.38385	6575.6
596.39569	10995.0
597.39551	2831.9
608.39624	12442.6
609.39764	6157.5
622.40741	6351.2
623.41211	2599.4
640.42291	43369.8
641.42609	14977.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VB
PEPMASS=641.417983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 214.149; sirius atomic difference: 19C, 18H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VB
SCANS=4228
ADDUCT=[M+H]+
EXACTMASS=640.410683153514
FORMULA=N/A
SPLASH=splash10-06di-1940000000-8dc2bc9ad652d44d6d95
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
50.78474	4865.9
53.03939	8760.5
53.78444	4106.5
55.01853	10321.8
55.05493	73691.1
55.28717	4997.9
57.03423	5979.8
57.0706	103542.4
58.61776	3682.5
59.04985	49341.4
61.02911	3722.8
61.03836	8994.9
61.04132	4411.7
65.03941	9568.5
67.05081	6081.4
67.05491	117320.2
67.05819	2787.8
69.03415	102576.7
69.0705	120436.6
71.04984	22143.4
74.09714	12636.8
77.03992	10992.1
79.04943	5144.8
79.05481	124981.8
81.03396	9718.9
81.07047	247302.3
81.07603	7549.1
82.15984	4012.4
83.04968	107758.7
83.08607	71207.4
83.09119	7269.9
85.06534	88963.6
87.04456	6055.3
91.05469	158616.9
93.06355	8917.6
93.07036	329997.2
93.07726	9791.6
95.04955	143347.8
95.07901	7843.6
95.086	233931.5
95.09128	3272.8
97.0652	75516.7
97.10165	10770.7
99.04464	6628.0
99.08079	10253.0
103.05474	16861.6
105.04496	8855.3
105.07023	422144.6
106.0781	9149.7
107.04952	22027.6
107.06371	5342.2
107.08585	524436.9
109.0651	138762.8
109.07362	5357.5
109.09282	3927.2
109.10153	198312.1
109.11026	6131.3
111.04453	9358.1
111.08073	50500.9
113.05984	5124.0
113.09629	7386.6
115.05412	21327.6
116.06229	4772.4
117.07013	88191.3
118.07883	5657.2
119.04914	11780.2
119.05984	5857.0
119.08575	584924.2
120.09342	17102.6
121.06501	83186.6
121.10136	566775.2
122.07295	10112.1
123.0703	7324.1
123.08061	193165.2
123.11709	58285.9
125.05996	60380.8
125.09622	214857.8
125.10679	7951.4
128.06215	42442.5
129.07007	105041.3
130.07782	25141.7
131.08563	286464.8
131.09718	8753.1
131.10222	5155.5
132.09364	12524.6
133.06503	48865.3
133.07607	7891.7
133.10127	402536.2
134.10889	4994.4
135.08054	188186.5
135.09232	8574.5
135.10529	6605.3
135.11691	153692.7
135.12564	4102.1
137.0596	29353.0
137.09618	181176.0
137.13264	6187.9
138.51971	4238.9
139.07556	57846.7
139.11176	19107.0
141.06989	28855.0
142.07779	100865.1
143.0856	405334.3
144.09332	144155.0
145.06505	17187.9
145.1012	474889.3
146.07242	11835.2
146.10921	11064.3
147.08046	279803.5
147.11676	126602.5
148.08824	5624.7
149.0602	7334.5
149.09613	363714.5
149.13226	24819.2
150.10385	8861.2
151.06113	8537.7
151.07536	284371.2
151.11151	24030.2
153.07033	10496.6
153.09091	45390.6
154.07741	12046.0
155.08549	118698.5
156.09337	124889.6
156.10814	4456.1
157.06461	5292.0
157.10121	632730.6
158.07214	9224.4
158.10909	66277.1
159.06557	6853.6
159.08064	153711.1
159.09451	8155.7
159.11687	434005.6
160.08826	16327.4
160.12488	12722.6
161.09619	204144.2
161.13239	95583.9
162.10468	8637.5
163.0761	7375.3
163.11185	178738.9
163.14842	5931.0
165.06689	10888.9
165.07237	15799.5
165.09103	594512.6
165.12402	5999.2
166.07756	11398.7
167.08559	61002.8
167.103	5827.3
167.10773	5679.5
168.09309	42653.8
169.1012	317072.0
169.11807	9266.1
170.10916	94505.2
171.08209	25995.8
171.09901	5142.9
171.11681	433933.0
172.08891	10481.6
172.12439	33390.0
173.09636	105142.8
173.11288	7337.1
173.11681	2327.8
173.13255	208101.4
174.10378	19431.7
174.13974	6109.2
175.11171	112489.5
175.14818	61924.5
176.11916	4920.6
177.09119	56016.1
177.1274	76856.3
178.07887	6384.5
179.08582	56863.0
179.10657	35578.9
179.14342	4506.3
180.09346	32381.3
180.11253	8100.4
181.08568	8756.9
181.10129	162648.2
181.12216	58256.8
182.10924	89764.4
183.07919	10482.5
183.11693	369700.0
184.08929	6467.7
184.1248	56825.0
185.09644	51419.9
185.11823	4817.0
185.13257	228410.7
186.10426	13377.6
186.14026	16356.7
187.07767	4315.9
187.11176	97687.1
187.14815	54059.8
188.11934	13682.3
189.07368	4605.6
189.09181	10137.3
189.12747	178702.5
189.16014	4159.6
190.13548	29901.3
191.08679	8789.0
191.10681	35162.9
191.14305	87524.7
192.09358	21596.0
192.11237	6662.7
193.08279	7111.2
193.10139	110693.4
193.12233	43594.0
194.10916	78320.0
195.1171	256010.3
195.13765	22172.1
196.09047	4962.6
196.12482	89607.2
197.09705	27368.0
197.13258	309819.5
197.15367	9814.1
198.10425	14495.0
198.1402	30844.3
199.11266	80903.1
199.14812	142520.5
200.11967	19626.5
200.15668	7376.4
201.09315	7788.9
201.12744	72382.6
201.16258	18892.6
202.13582	6782.8
203.10757	17578.8
203.14311	499241.4
204.09412	7073.8
205.10115	25308.8
205.12296	12021.9
206.10925	52198.1
207.11678	190533.1
207.13828	195904.2
208.12505	91469.6
208.14577	13618.6
209.10005	22725.8
209.13264	270605.0
209.15358	25104.5
210.10425	16528.2
210.14012	57565.4
211.11276	68002.7
211.14792	181922.5
212.1198	18537.8
212.15656	15092.9
213.12741	84326.2
213.16318	43356.5
214.13551	10372.6
214.17226	4513.7
215.10583	16632.0
215.14305	467000.8
216.1505	5266.1
217.10081	13429.1
217.12259	26678.4
217.15794	30341.0
218.10973	23559.0
219.11673	57091.2
219.13916	22202.9
220.12399	52640.2
220.16344	7264.2
221.09837	4951.0
221.1322	172510.2
221.15395	462284.0
222.14003	42179.2
223.11249	29445.1
223.14816	227605.3
224.1201	10192.6
224.15582	18691.3
225.12752	99657.6
225.16396	134173.7
226.13509	9585.9
226.17108	9334.2
227.14308	53393.8
227.17906	23370.1
228.15086	6226.8
229.10138	6415.0
229.12294	41215.5
229.15863	28990.2
230.1091	9064.0
230.13138	6359.7
231.11667	30467.7
231.13889	18347.6
232.12486	41304.9
233.13255	98902.7
233.15471	30482.5
234.14029	37567.0
234.16153	7487.7
235.10965	9028.9
235.12085	4947.2
235.14859	133012.8
235.1676	7764.8
236.15602	28838.8
237.12582	23445.1
237.14626	26591.0
237.16429	62726.0
238.13435	5668.4
238.1721	8327.1
239.14296	38459.0
239.17903	38596.8
240.15102	9445.3
241.12378	8372.1
241.15858	28290.9
241.19531	6001.1
243.11382	17707.5
243.13911	15155.1
243.17526	8440.9
244.12296	18697.6
245.13118	51700.2
245.15385	7696.6
246.13962	38895.5
247.14609	89262.1
247.17059	29845.0
248.1561	37480.4
249.12842	17085.9
249.16399	74090.1
250.13942	4770.2
250.17218	15270.0
251.14342	45576.5
251.1797	115328.7
252.15173	9045.2
252.18608	6542.6
253.15927	34155.1
253.19504	21924.0
255.13841	15008.5
255.17455	29924.5
256.12488	5040.1
257.13181	16939.2
257.15527	12402.4
257.19055	16841.5
258.13959	21104.6
259.14468	59315.3
259.17081	20337.2
260.15533	37305.8
261.13043	10232.0
261.16147	60269.9
262.17191	13822.5
263.1438	21652.4
263.17966	122499.1
263.21173	6635.9
264.15149	5716.2
264.18631	8289.4
265.15891	38091.5
265.19492	32102.1
266.1662	8417.3
267.1424	7809.0
267.17419	32744.7
268.18369	6757.1
269.15692	6960.3
269.18854	37206.3
270.13998	5972.1
271.14691	19686.8
271.17047	24180.6
272.15424	19907.0
273.16022	55297.8
273.19171	6815.9
274.17047	15636.0
274.19437	15143.2
275.14276	5266.4
275.18085	46236.3
276.15201	6301.1
276.18579	9057.8
277.15903	21879.4
277.19507	45013.9
278.1666	6667.8
279.17508	25211.8
280.18277	5911.0
281.15802	4725.4
281.18982	66220.2
283.14389	7225.2
283.20569	12750.1
284.15686	13732.9
285.16046	14932.7
285.18616	33049.5
286.19516	66182.2
287.17551	18077.2
287.20132	39102.9
288.18826	10693.5
289.16	11066.8
289.19537	54719.7
290.20279	6727.5
291.17465	26311.1
291.2113	27053.4
293.15433	10262.7
293.19016	29074.8
293.22665	11011.0
295.17151	8486.4
295.20627	11651.5
297.15964	7532.7
297.19003	8174.1
298.17041	8116.5
299.1763	20680.4
299.20239	28180.2
300.18295	7966.0
300.2128	5607.7
301.15927	4168.0
301.19492	17262.1
302.20105	5160.6
303.17392	8476.0
303.21066	20633.9
305.19037	15805.0
305.22562	5596.3
306.20178	5459.5
307.17068	7841.6
307.2052	18042.3
309.18448	13335.5
309.22247	8971.5
311.20508	29632.6
312.2092	50994.1
313.15863	4912.0
313.19379	13752.9
313.22403	7015.7
314.20355	10424.1
315.17551	6869.4
315.21097	32024.0
317.19034	13235.4
317.22852	8893.4
319.20657	13265.3
321.18414	10068.9
321.22275	8965.0
323.20148	66216.4
324.20795	5215.3
325.21609	15386.3
326.224	15633.1
327.21085	6805.6
329.22763	20403.9
331.20459	22510.5
331.24518	4901.4
333.22156	14720.6
335.20016	5820.0
337.21506	13667.5
339.211	6751.6
340.21915	6113.1
341.21951	12838.7
343.24298	8678.2
345.22028	9024.1
347.23706	25573.9
349.21582	47227.8
351.23373	24183.8
352.2399	21544.6
353.22614	7090.3
355.24335	39102.4
357.22095	7210.1
359.23734	12306.5
361.21411	5931.8
363.23346	7753.1
364.23901	52805.9
364.28665	4757.1
365.24881	25541.6
367.23965	5526.7
371.23642	5236.0
373.25195	21366.8
375.2326	7756.9
377.24783	31078.1
389.24481	4892.7
390.25818	5736.2
391.26611	5677.2
397.25668	5286.7
399.27014	5265.0
405.28024	10693.7
406.28665	8888.1
407.2605	3999.2
415.26291	13094.9
423.27704	6670.5
433.27475	19285.3
441.2778	7259.1
453.31677	8421.9
456.30771	5249.1
457.29636	6147.0
471.32916	26677.0
483.31351	15253.7
489.33615	19029.6
507.32507	6136.7
509.3295	5428.1
531.34576	22809.0
535.34198	11078.1
545.37421	5049.9
549.35718	244311.1
563.38837	10758.0
581.40021	9829.2
623.41144	12204.5
641.41974	130681.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VC
PEPMASS=641.418189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 214.1492) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VC
SCANS=4229
ADDUCT=[M+H]+
EXACTMASS=640.410889362822
FORMULA=N/A
SPLASH=splash10-0a4j-2930000000-a109291a03de47a28191
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01874	1715.8
55.055	11820.1
57.07055	4218.6
59.04993	1394.0
60.0632	1497.2
61.69932	1461.7
65.03938	1621.7
67.05498	23846.6
69.03412	9465.0
69.06729	1276.0
69.07062	13272.4
74.0969	5137.6
79.05495	14521.1
81.07048	22502.5
83.0496	2396.4
83.08605	14948.1
85.02875	1711.0
85.06514	1556.2
87.04454	6432.0
91.04872	2227.8
91.0548	33369.1
93.0635	1934.1
93.07043	65044.4
93.07738	2161.4
95.04971	10996.6
95.07912	2053.7
95.08607	50047.2
97.0653	65289.6
103.05501	1973.7
105.06234	2567.6
105.07034	49554.2
107.07828	2392.5
107.08597	37201.0
109.06497	6524.4
109.10163	54562.1
111.08081	12766.3
113.0965	86386.0
113.10442	1550.7
115.05469	1825.4
116.06271	2810.0
117.07024	12444.6
118.9855	1398.6
119.08585	86893.4
121.06483	6143.8
121.09228	2089.2
121.10155	37245.5
123.08059	4407.9
123.11671	4954.9
127.11232	1559.6
128.0621	6498.5
129.07021	12606.6
129.43275	1571.1
130.07782	5140.8
131.0858	40456.9
131.09651	997.1
133.0649	4602.4
133.10139	39113.3
134.8737	1546.2
135.08055	36301.5
135.11723	11193.7
137.09631	18526.7
141.07033	3946.1
142.07776	10237.3
143.08572	36321.9
144.09341	6767.2
145.06483	1801.3
145.10153	38996.6
146.07257	1637.3
147.08064	63662.6
147.1169	5638.2
149.09627	13594.7
151.11154	4035.8
153.06961	1952.1
153.12755	1712.9
154.07634	1927.9
155.08614	11364.5
155.10686	98254.2
156.09358	13784.4
157.10141	47434.2
158.10924	9448.7
159.08066	36934.9
159.117	20324.2
161.09637	23939.9
161.13246	3121.4
163.11189	4298.4
165.06949	4273.3
166.07791	2677.5
167.08549	7703.5
168.09261	4535.6
169.10149	22336.1
170.10927	9034.5
171.11682	26993.6
172.08727	1544.8
173.0963	26117.5
173.13271	28987.3
175.11183	4104.9
175.14677	2073.2
177.12807	1813.5
179.08598	9007.1
179.10327	1330.4
180.09273	5933.0
181.10173	14147.2
182.10876	8959.7
183.11703	19390.5
184.1239	6279.6
185.09586	4246.2
185.13263	11992.2
187.1113	4528.9
187.14743	4489.9
188.17734	1402.9
189.1274	2813.6
192.09317	5492.2
193.10136	12054.1
194.10983	8687.9
195.11717	24327.8
196.08829	1977.1
196.12444	6171.4
197.09726	2756.7
197.13277	24514.5
199.11172	6398.1
199.14833	26621.6
203.08595	1686.2
203.14316	1942.8
205.10118	3567.1
206.10918	7527.0
207.11711	26402.5
208.12506	10170.5
209.09718	1996.1
209.13263	26219.5
210.10367	2522.9
210.13979	3285.4
211.11163	4840.8
211.14722	7985.3
213.12704	6469.7
215.14236	3241.6
217.10088	4883.0
218.1086	6067.3
219.11652	10065.4
220.12537	7970.6
220.29674	5784.4
221.11017	1970.1
221.13287	24467.5
221.15433	3495.7
222.10281	1873.5
222.13898	3663.5
223.11128	6031.1
223.14832	10582.7
225.12688	6461.5
225.16341	3688.5
227.14287	3664.3
230.1102	1642.6
231.11711	8349.2
232.12451	8669.3
233.13264	16290.9
234.1396	6359.9
235.14838	15026.5
235.33519	1442.9
236.11929	1820.6
236.15567	3166.0
237.12718	3879.4
237.16432	10036.3
239.14377	3088.4
239.17891	6172.4
243.11739	3099.6
244.12497	4779.8
245.13226	11712.9
246.1413	8526.8
247.11833	2470.3
247.14807	16747.2
248.12064	1488.8
248.15598	5714.8
249.12776	4779.0
249.16309	9899.2
251.1459	2496.9
251.17891	10180.4
257.13205	5407.3
258.14078	3926.3
259.14798	13888.4
260.1554	5520.2
260.80951	1492.3
261.13303	2417.4
261.16315	11753.4
262.16861	2339.7
263.14386	7688.9
263.17886	6935.3
264.1853	1914.9
265.16049	3093.4
265.19437	4734.2
269.13214	2189.7
270.13998	1757.2
271.14816	7350.3
272.15643	3721.9
273.13257	2062.6
273.16293	10535.7
274.13446	1979.4
274.17038	4460.2
275.14514	2618.6
275.17889	10127.6
277.16025	2356.1
277.19464	6783.1
283.14883	3258.8
285.16373	3497.6
286.17166	2656.4
287.17877	5811.6
289.15994	3275.8
289.1944	9129.3
291.20969	2395.5
295.14844	1596.3
297.16266	3707.2
299.17892	7382.0
300.18692	1921.2
301.19443	2948.9
303.20911	2971.3
305.18738	2809.0
309.16434	1686.1
312.18683	1632.8
313.15836	2274.3
313.19531	5206.2
314.20331	2318.9
315.21069	6157.4
317.18854	2244.9
317.39035	1509.2
317.47113	1545.4
319.20709	7082.8
327.17157	2158.3
327.21072	3905.6
329.22556	8664.1
333.2193	1792.0
355.20163	2884.7
355.24518	3513.5
381.22	1736.7
383.27255	4274.6
389.24603	3757.9
411.26938	7060.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VD
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 214.1511) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VD
SCANS=4230
ADDUCT=[M+H]+
EXACTMASS=640.4128247
FORMULA=N/A
SPLASH=splash10-0aos-1973100000-9296701db8c8e0181567
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VE
PEPMASS=641.420288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 214.1513) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VE
SCANS=4231
ADDUCT=[M+H]+
EXACTMASS=640.41298812
FORMULA=N/A
SPLASH=splash10-0a4j-0961000000-3ef8a47f5a0b6c1b8040
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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639.4046	76.0
641.41986	489.0
642.41901	253.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VF
PEPMASS=641.420557
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 214.1516) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VF
SCANS=4232
ADDUCT=[M+H]+
EXACTMASS=640.413256883377
FORMULA=N/A
SPLASH=splash10-0a4i-0940000000-b0210675cc4cd8e3e07c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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641.34485	9952.0
641.42981	5219.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VG
PEPMASS=641.4385
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VG
SCANS=4233
ADDUCT=[M+H]+
EXACTMASS=640.43120025
FORMULA=N/A
SPLASH=splash10-0076-0695626000-296040c081bc81bc69b0
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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990.26715	40.0
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1739.47583	20.0
1935.69666	20.0
1951.00732	164.0
1960.92505	140.0
1972.83667	20.0
2004.46875	140.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VH
PEPMASS=641.441758
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 214.1728; sirius atomic difference: 16C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VH
SCANS=4234
ADDUCT=[M+H]+
EXACTMASS=640.434457539304
FORMULA=N/A
SPLASH=splash10-0ac0-0940000000-386a3e98a65d7d7b4ea2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.06988	63300.3
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133.10114	74876.4
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136.1201	2893.6
137.05969	9209.2
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223.14813	19603.1
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249.15018	3524.6
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251.1432	3550.8
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253.15857	22171.3
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255.21059	15485.2
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280.21512	2280.1
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283.20584	13063.1
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297.22168	5402.7
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311.20093	2328.6
311.23624	13031.3
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317.19052	3648.8
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319.2421	4308.5
321.22119	3257.1
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335.19995	3537.1
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345.22226	2404.7
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349.2171	4324.6
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359.23868	2294.2
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367.26331	7740.0
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370.2829	2555.1
375.26794	4011.5
393.01178	2300.7
402.45694	2230.0
421.27213	2195.5
439.2865	2142.7
551.388	4108.9
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570.40253	3255.8
587.40802	15269.4
588.41162	7545.2
605.41803	12918.0
606.41852	4508.1
662.60199	2041.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VI
PEPMASS=641.440297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 214.1713) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VI
SCANS=4235
ADDUCT=[M+H]+
EXACTMASS=640.43299697
FORMULA=N/A
SPLASH=splash10-00du-0696726000-15ebfd551392492b8e27
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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81.07041	420.0
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157.06558	248.0
157.09618	112.0
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 214.1722; buddy atomic difference: 16C, 22H) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VJ
SCANS=4236
ADDUCT=[M+H]+
EXACTMASS=640.43394219
FORMULA=N/A
SPLASH=splash10-0076-0697737000-5cd0de981507b44e7c10
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1260.70642	88.0
1271.35242	20.0
1273.06848	20.0
1276.94446	20.0
1279.43921	20.0
1286.89539	20.0
1312.53955	20.0
1325.37695	20.0
1342.46912	20.0
1357.04773	20.0
1385.9082	20.0
1420.55945	20.0
1451.40173	20.0
1463.56812	20.0
1509.93616	20.0
1510.21436	20.0
1520.07312	20.0
1542.82959	20.0
1550.82837	20.0
1569.53333	20.0
1580.70581	20.0
1595.55286	20.0
1604.22046	20.0
1626.60962	20.0
1631.93799	20.0
1653.30627	20.0
1671.92639	20.0
1685.17029	20.0
1726.1322	20.0
1728.23914	20.0
1743.67065	20.0
1756.00366	20.0
1756.48694	20.0
1784.29187	20.0
1790.9491	20.0
1796.7085	108.0
1807.12231	24.0
1825.45715	20.0
1888.08545	20.0
1945.76697	20.0
1966.46509	20.0
1988.53149	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VK
PEPMASS=643.390991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 216.122) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VK
SCANS=4237
ADDUCT=[M+H]+
EXACTMASS=642.383691210938
FORMULA=N/A
SPLASH=splash10-06tr-2931123000-533d833ba98c0fb3633a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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93.06933	48231.8
94.06456	9732.5
95.04855	36643.6
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95.08489	28870.1
96.08018	11341.8
97.06409	18046.5
98.05953	11304.4
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102.05453	4990.5
102.06657	3507.6
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103.07433	4441.2
105.06915	33461.9
107.04852	5954.0
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107.0731	2393.0
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108.08005	6827.4
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110.05925	12112.2
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112.07491	41851.5
112.11121	3055.4
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119.08475	37415.8
120.07967	4103.4
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122.05909	3526.5
122.09599	7245.9
123.07962	7637.4
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127.07431	4052.6
128.06131	4408.0
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129.06906	5466.5
130.08563	9692.7
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134.09579	4086.0
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135.11592	25283.8
136.07503	5735.3
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137.09508	18541.9
138.09047	12056.1
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140.06969	8104.0
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142.08539	9359.2
143.08482	20748.3
145.06432	5871.4
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145.10031	29782.5
147.06421	6459.5
147.07996	17398.6
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149.09525	35852.2
150.09027	6775.8
150.12709	10402.2
151.07431	5767.2
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152.06992	4114.8
152.10643	7801.0
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153.06848	3093.3
153.09013	9557.4
154.08516	16622.9
155.08447	14772.3
156.10178	7105.9
157.10007	29070.4
159.07918	14371.2
159.11595	43176.8
160.1456	3440.0
161.09502	30877.8
161.11804	2771.6
161.13176	11579.0
162.08975	8099.4
162.12662	10718.2
163.07443	6016.6
163.09666	4105.1
163.11075	8907.6
164.10556	15277.0
165.09119	2851.3
166.12141	10321.2
167.10548	3560.8
169.09981	22440.6
170.08	3960.8
171.07886	4491.7
171.11577	32366.8
172.09578	35765.0
173.09454	14568.4
173.13138	13485.3
174.12701	4733.1
175.09663	6048.7
175.11084	15112.3
176.10597	8693.8
176.14264	3891.8
177.08922	4120.0
177.11082	19708.8
177.12555	5778.7
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183.11548	24054.0
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185.13161	20351.0
186.1259	3232.7
187.11005	14218.3
187.14693	4951.4
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189.12596	8294.8
190.12112	8635.0
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192.10086	12869.3
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193.09972	6227.5
195.11522	21155.7
196.13341	3183.6
197.09529	7319.3
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199.11049	13225.3
199.14656	19291.7
201.12567	12531.9
202.12221	5937.3
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203.10591	8981.1
203.14227	4957.8
204.13725	3726.2
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242.15294	7314.1
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246.14551	4302.1
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248.16273	16432.5
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251.17787	8672.4
253.12181	6064.1
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255.13554	13722.0
256.17026	5970.2
257.15286	6007.3
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261.12817	3976.2
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263.14069	13206.8
263.17813	13236.6
264.19669	5173.0
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282.18414	4238.5
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289.19363	8410.2
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387.22943	6225.6
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490.33847	3446.4
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499.31473	8631.7
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518.32245	12864.6
520.33081	3553.0
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530.323	51145.3
536.32678	6005.6
543.3548	6244.1
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548.33136	21214.6
554.32935	5449.0
560.33344	10474.8
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563.38336	16152.9
565.362	21559.9
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578.34509	14831.5
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589.3595	150706.4
590.34277	9523.2
596.35345	10147.7
599.40424	24062.4
607.37061	393333.1
608.35205	15584.5
625.38104	387264.0
625.48914	7099.5
626.36652	4754.8
643.39276	270147.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VL
PEPMASS=645.257806
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 217.9888) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VL
SCANS=4238
ADDUCT=[M+H]+
EXACTMASS=644.2505062600001
FORMULA=N/A
SPLASH=splash10-0a6s-0589831000-51a0f6f595297b4b45ab
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VM
PEPMASS=645.348119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 218.0791) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VM
SCANS=4239
ADDUCT=[M+H]+
EXACTMASS=644.34081919
FORMULA=N/A
SPLASH=splash10-002b-0698848000-32bbf55e810e3177e0d0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1994.64563	20.0
END IONS

BEGIN IONS
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PEPMASS=646.359433
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 219.0904); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VN
SCANS=4240
ADDUCT=[M+H]+
EXACTMASS=645.3521334003381
FORMULA=N/A
SPLASH=splash10-0gba-0920000000-052d3a658963409783cc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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130.07314	2669.3
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239.17928	3135.9
241.1946	3572.6
243.11775	1733.8
247.11101	1636.8
249.16302	2304.1
249.60098	1513.6
251.0912	3082.7
251.17935	41625.2
253.19415	3080.8
256.12595	1654.4
265.19565	7541.9
266.202	3801.1
267.21085	4825.0
269.18973	14932.0
270.19284	2121.8
277.19476	4052.5
293.18976	4615.4
301.19492	1649.7
313.21591	1727.3
319.20551	3094.5
337.21701	1882.0
351.23135	1825.7
429.24255	2059.7
447.2525	5235.3
448.25449	1609.6
449.26492	2353.2
465.26331	24443.1
466.26703	4919.2
483.27438	15785.2
484.27707	3638.5
591.57886	1733.1
628.34747	2312.9
646.35822	3399.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VO
PEPMASS=647.393125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 220.1241; sirius atomic difference: 17C, 16H); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VO
SCANS=4241
ADDUCT=[M+H]+
EXACTMASS=646.385824975438
FORMULA=N/A
SPLASH=splash10-05fr-0931000000-1d923d2d935dce3205c5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05411	7328.7
105.03334	4051.5
105.04465	2183.5
105.0698	90224.1
106.0731	6150.6
107.04903	55274.2
107.08543	96598.8
108.05223	2663.2
108.08864	4052.6
109.0647	27791.4
109.1011	106300.8
110.10436	2644.7
111.04396	9273.8
111.08036	22990.4
111.11678	19643.3
113.05959	8117.7
115.05433	11094.2
117.06977	47801.2
118.07307	2576.7
119.04909	6906.5
119.08543	62558.9
120.08887	4963.4
121.02818	5390.0
121.06469	133176.3
121.10107	107581.1
122.06788	6855.8
122.10441	6896.7
123.04393	9577.1
123.08028	23877.5
123.11667	82218.3
124.12012	3944.2
125.05961	29122.8
125.09579	5607.3
127.07509	4007.0
128.06184	5635.3
129.06975	51917.9
129.70393	2315.4
130.07314	3276.7
131.04897	9384.0
131.08542	131647.8
132.08881	7258.9
133.06468	46600.9
133.10101	62216.5
134.06825	4492.7
135.04378	3991.5
135.08026	44245.6
135.11671	33495.9
136.11969	2800.5
137.05954	10314.1
137.09602	43315.7
137.13239	67446.3
138.13567	6769.1
139.07533	12465.3
139.11153	24345.5
141.06967	20721.9
142.07791	3432.9
143.04959	2975.7
143.07005	11367.2
143.08551	51295.5
143.09111	2451.2
144.08873	3458.0
145.06471	49542.4
145.10112	60123.7
147.04385	6062.7
147.08034	71480.0
147.1167	80277.1
148.08369	4946.3
148.12009	6471.9
149.05957	8405.2
149.09599	28969.9
149.13248	44874.1
150.1356	2676.5
151.07533	17678.2
151.11163	8776.4
153.06973	8130.8
153.09091	4554.9
153.12747	4844.0
154.07758	2681.5
155.07074	2533.1
155.08542	38448.9
156.09384	2387.2
157.06487	11186.5
157.10118	51292.3
157.12271	2313.2
158.07231	3059.9
158.10414	3209.8
159.08043	48250.4
159.11676	25573.0
161.0596	5344.6
161.09608	41723.3
161.13246	15305.2
162.09941	2906.4
163.07526	8861.1
163.11154	17247.8
163.14804	22694.7
165.05426	4803.3
165.06989	8636.2
165.0909	12889.6
165.12737	41478.0
167.07013	6875.0
167.08531	22381.8
167.14297	6097.7
169.0858	5968.5
169.10114	48590.3
171.08029	35382.0
171.11671	33102.9
171.6855	2092.3
172.11951	2426.6
173.05925	2779.1
173.09608	46163.3
173.13245	56024.4
174.09883	3845.5
174.13571	4636.3
175.07533	12896.5
175.11169	20780.6
175.14804	29551.7
176.11519	3146.7
177.0909	28409.7
177.12735	7536.8
179.08543	17553.8
179.1064	10048.6
179.14278	7171.4
181.10088	34384.2
181.12222	5958.9
181.15874	3493.1
183.08023	18298.8
183.1167	36065.8
185.09584	39106.6
185.13235	16002.8
186.1041	13026.4
187.07513	3447.3
187.11159	26987.7
187.14792	13367.4
189.09096	12771.6
189.12723	26904.1
189.16344	10651.7
190.13069	2667.8
191.08507	2819.2
191.10669	15397.3
191.14284	139494.9
192.14618	10151.4
193.08617	5756.3
193.10114	15284.3
193.12216	2761.1
193.15843	7403.9
195.08031	13509.2
195.10133	8176.4
195.11647	36157.7
197.09601	31742.2
197.11671	4783.1
197.13228	22496.3
199.07405	2620.7
199.11142	34343.7
199.14809	25224.9
200.11517	3223.5
201.0907	16386.0
201.1272	16543.2
201.16364	6368.7
203.08508	2637.4
203.10638	14822.2
203.14343	2635.5
205.10109	8497.9
205.12222	7588.9
205.1584	8531.0
207.08003	2503.3
207.10133	3505.7
207.11681	22095.4
207.13737	3466.6
208.08815	3505.0
209.09583	13542.1
209.13235	33497.2
209.15335	8591.0
210.13612	2858.4
211.11168	27608.7
211.14787	16736.0
212.11911	4256.8
212.15201	2560.6
213.09065	11000.8
213.12727	17784.0
213.16394	9057.2
215.10645	17919.8
215.14253	15942.1
215.17921	4249.9
217.08572	2395.4
217.10132	2960.2
217.12228	9301.1
217.14917	3379.4
217.15858	25502.7
218.16237	4091.9
219.10138	5532.4
219.11673	15538.0
219.17427	4540.0
219.64281	2436.1
220.12311	3599.9
221.09601	6966.8
221.11618	2796.0
221.13232	21978.7
223.11169	55435.1
223.14798	10141.5
224.11488	4852.7
225.12732	31049.2
225.16336	5432.7
226.1356	20478.6
227.10635	2706.6
227.14276	9417.2
227.17885	2777.4
229.12247	9545.5
229.1584	3527.9
231.11655	6413.2
231.138	4257.6
231.1739	6887.2
233.11815	2361.3
233.13223	10842.7
233.15321	5452.5
235.11168	13033.8
235.13359	2526.1
235.14812	12082.0
235.16904	10896.0
237.1272	51228.0
237.16338	7019.6
238.13182	8587.0
239.10648	6475.8
239.14305	35668.7
239.17896	4047.4
240.14607	4989.1
241.12201	30433.7
241.15793	10995.9
242.12555	2855.6
243.11656	5389.3
243.1376	6673.0
243.17441	13321.6
245.11911	2625.9
245.13232	10361.4
245.15359	3595.0
247.11232	12692.3
247.13344	3423.5
247.14784	13594.6
249.12729	12640.5
249.16338	3948.8
251.10622	3941.7
251.1429	14192.4
251.16399	5133.3
251.17831	3672.7
252.15033	2610.1
253.12183	13159.5
253.15822	7531.1
253.1796	11869.8
254.12909	3088.6
255.13785	16588.9
257.1319	3701.0
257.15329	12322.9
257.18964	5574.9
259.11206	4431.3
259.13239	6255.0
259.14764	6960.5
259.16898	7661.2
261.12695	10634.0
261.16345	3543.2
261.18478	13890.8
263.10718	2534.0
263.14279	14243.9
263.1796	3892.2
265.12225	16055.3
265.15836	9454.8
266.1261	2780.1
267.13788	11710.0
267.17453	2943.7
269.11829	2435.8
269.13263	3268.1
269.15356	5421.0
269.18939	7834.0
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271.14798	9754.7
273.12689	4043.5
273.14957	4052.2
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275.14276	15363.6
275.17889	3264.8
275.20056	2705.4
277.15869	9515.1
277.18021	3299.2
277.1944	5685.6
279.13766	7851.8
279.17383	5813.9
279.19562	7340.4
281.15411	12242.1
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283.13345	10900.8
283.14713	3962.0
285.12695	4176.1
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286.13437	2570.1
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287.20029	6967.6
288.14783	3160.7
289.14349	2431.8
289.15842	6740.1
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291.17365	5053.2
293.13696	2856.5
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293.18979	6219.5
293.21033	5032.6
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295.20438	10756.3
297.14856	6296.4
299.14395	4220.6
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301.19446	2792.4
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305.1535	7117.4
305.18951	7898.2
307.16922	5734.9
309.14822	9451.2
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309.22131	3383.4
311.16376	18595.5
313.15842	3899.0
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315.17413	6931.4
317.15359	5235.1
317.18985	6438.4
319.16922	13956.1
319.2056	3467.5
320.17188	2397.7
323.20108	2532.1
325.15958	2873.5
325.17792	3312.0
327.17365	6142.9
327.23178	2722.1
329.19022	2472.8
331.16919	4492.6
331.20615	4118.7
331.22641	9404.5
333.18527	22348.4
334.18774	3194.1
335.16376	8087.1
335.20004	8108.7
337.18002	19912.2
337.21469	5124.3
341.18967	5449.8
343.20627	3237.6
345.18481	6960.7
351.19437	18014.6
352.19864	3072.0
353.17453	9860.1
355.18991	4151.2
355.22623	4036.5
359.20062	7201.2
361.17941	6511.3
361.21619	3107.1
363.1951	16443.6
364.19977	2803.8
369.18457	2764.8
375.19388	2594.2
377.20941	12684.7
379.19058	8001.8
379.26306	2437.2
381.20572	9150.3
385.2157	9097.0
387.19458	5461.1
389.21115	5378.3
389.24844	3623.6
403.22675	6242.1
405.20639	9724.2
407.22153	5517.1
423.21548	5937.8
425.26788	2716.7
428.43558	2503.2
429.24188	4114.6
431.22107	8034.0
439.22601	6513.6
447.34579	5335.7
449.23111	14560.8
450.23575	2316.6
457.23618	8751.9
459.25198	5790.9
475.24881	19402.8
487.31961	4274.4
493.25787	8647.6
494.25912	4017.7
503.31332	2990.8
511.26871	2719.6
519.05432	2637.0
545.32605	3524.1
547.35681	4030.6
557.33984	3162.0
565.36823	4634.7
575.35193	5312.3
593.36176	33972.9
594.36554	9839.1
611.37231	70888.6
612.37567	24981.2
629.38306	98115.8
630.38611	35316.4
647.39386	51894.1
648.39868	21126.0
651.23895	2777.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VP
PEPMASS=647.431766
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=37.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 220.1628) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VP
SCANS=4242
ADDUCT=[M+H]+
EXACTMASS=646.42446566
FORMULA=N/A
SPLASH=splash10-0h91-0793282000-e3a99bd0163ce649564e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.05164	203.0
96.05452	68.0
97.03281	262.0
97.06967	89.0
105.04134	195.0
107.05449	368.0
109.07001	242.0
111.04994	138.0
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123.05287	110.0
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128.03473	73.0
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139.08444	162.0
143.05844	158.0
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150.11282	134.0
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153.10187	156.0
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175.08916	298.0
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293.21378	154.0
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301.18628	78.0
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319.20395	121.0
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323.19189	82.0
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333.19958	133.0
337.16721	72.0
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337.24088	106.0
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340.1925	228.0
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343.22955	77.0
345.2113	114.0
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352.18829	85.0
353.23004	68.0
354.19653	66.0
355.17838	89.0
355.22232	184.0
357.2056	91.0
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360.22635	141.0
361.19772	113.0
361.24097	104.0
364.22455	80.0
365.22531	90.0
367.18658	222.0
367.22485	141.0
368.18863	125.0
369.20203	89.0
369.23669	91.0
371.17075	111.0
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373.20584	250.0
373.2562	143.0
374.20697	136.0
375.25183	71.0
377.19254	89.0
377.22125	127.0
380.22287	84.0
381.23486	88.0
383.23459	72.0
385.20572	93.0
391.25854	70.0
400.26852	76.0
401.27048	84.0
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649.22583	87.0
649.37213	333.0
649.42322	258.0
650.37122	104.0
652.46729	72.0
652.55054	118.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VQ
PEPMASS=648.389282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 221.1203); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VQ
SCANS=4243
ADDUCT=[M+H]+
EXACTMASS=647.381982226563
FORMULA=N/A
SPLASH=splash10-0udi-0972040000-2b43e9ed80bfbabd54d1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive Plus
IONIZATION=ESI
CHROMATOGRAPHY=LC
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630.37238	5174.4
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648.46631	3463.4
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1029.81104	3408.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VR
PEPMASS=648.387127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 221.1181) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VR
SCANS=4244
ADDUCT=[M+H]+
EXACTMASS=647.37982737
FORMULA=N/A
SPLASH=splash10-0ir1-1795310000-a098379feb81de002d90
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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NAME=Candidate bile acid C23_pentahydroxy (delta mass 221.1183) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000004VS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VS
SCANS=4245
ADDUCT=[M+H]+
EXACTMASS=647.38003957
FORMULA=N/A
SPLASH=splash10-022a-1795310000-00b5c495352e956e88e2
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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CHROMATOGRAPHY=LC
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END IONS

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PEPMASS=648.387772
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 221.1188) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VT
SCANS=4246
ADDUCT=[M+H]+
EXACTMASS=647.38047168
FORMULA=N/A
SPLASH=splash10-0h2b-1795310000-693948bef9b01ebac588
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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BEGIN IONS
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SEQ=*..*
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NAME=Candidate bile acid C23_pentahydroxy (delta mass 221.1189) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VU
SCANS=4247
ADDUCT=[M+H]+
EXACTMASS=647.3805766
FORMULA=N/A
SPLASH=splash10-0gw1-0796310000-bd02e589360abe2e8c79
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VV
PEPMASS=648.388266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 221.1193) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VV
SCANS=4248
ADDUCT=[M+H]+
EXACTMASS=647.38096551
FORMULA=N/A
SPLASH=splash10-0fki-1795220000-d5e088a6cd0cf0e888c3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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1975.0946	160.0
1981.95605	280.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VW
PEPMASS=648.388289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 221.1193) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VW
SCANS=4249
ADDUCT=[M+H]+
EXACTMASS=647.38098917
FORMULA=N/A
SPLASH=splash10-0udi-1696453000-37890f69e28376570733
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VX
PEPMASS=648.389016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 221.12; sirius atomic difference: 10C, 15H, 5N, 1O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VX
SCANS=4250
ADDUCT=[M+H]+
EXACTMASS=647.381715800374
FORMULA=N/A
SPLASH=splash10-0h90-1940000000-93d817bc53dc761b2cc3
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Thermo
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IONIZATION=ESI
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613.35126	7721.6
648.40063	5002.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VY
PEPMASS=648.388974
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 221.12) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=GNPS2LIB000000004VY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VY
SCANS=4251
ADDUCT=[M+H]+
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004VZ
PEPMASS=648.389458
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 221.1205) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004VZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004VZ
SCANS=4252
ADDUCT=[M+H]+
EXACTMASS=647.3821584
FORMULA=N/A
SPLASH=splash10-0w90-1795210000-e72c480edb6cc6f36808
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1984.71887	188.0
1990.39075	132.0
1996.9679	264.0
2001.3855	244.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004W0
PEPMASS=648.389561
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 221.1206) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004W0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004W0
SCANS=4253
ADDUCT=[M+H]+
EXACTMASS=647.38226093
FORMULA=N/A
SPLASH=splash10-0jba-1895210000-882b6dcd025ff98583cd
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

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INCHI=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004W2
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ADDUCT=[M+H]+
EXACTMASS=647.38287713
FORMULA=N/A
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END IONS

BEGIN IONS
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PEPMASS=648.390134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 221.1211) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004W3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004W3
SCANS=4256
ADDUCT=[M+H]+
EXACTMASS=647.38283439
FORMULA=N/A
SPLASH=splash10-0fdk-1895310000-3e80c2c6e2081b61c522
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=35.0
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 221.1212) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004W4
SCANS=4257
ADDUCT=[M+H]+
EXACTMASS=647.38292804
FORMULA=N/A
SPLASH=splash10-0hmk-1795210000-8a7787d7bd454c4df931
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END IONS

BEGIN IONS
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PEPMASS=648.390539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 221.1215) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004W5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004W5
SCANS=4258
ADDUCT=[M+H]+
EXACTMASS=647.38323913
FORMULA=N/A
SPLASH=splash10-0ht9-0795210000-aeb28100e7f1059efab7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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1937.4729	208.0
1939.54724	196.0
1981.3103	172.0
1990.57654	212.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004W6
PEPMASS=649.409746
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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SPECTRUMID=GNPS2LIB000000004W6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004W6
SCANS=4259
ADDUCT=[M+H]+
EXACTMASS=648.402446482864
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MS2_EXPLAINED_INTENSITY=N/A
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361.21573	9396.3
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379.22861	15770.3
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397.23792	5885.5
477.33517	1685.5
529.3324	2087.5
595.37891	1982.4
605.41785	1749.7
613.38654	2905.8
631.3996	8460.7
649.40814	14053.5
650.41437	7723.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004W7
PEPMASS=651.411762
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 224.1428; sirius atomic difference: 13C, 16H, 6N, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004W7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004W7
SCANS=4260
ADDUCT=[M+H]+
EXACTMASS=650.404462240993
FORMULA=N/A
SPLASH=splash10-06sj-0940000000-e18ce054740be4f13029
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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196.12009	4237.8
197.09602	10429.7
197.11737	7327.5
197.13257	33969.9
198.10371	2962.4
198.13591	3402.3
199.07567	3275.4
199.09669	26435.1
199.11143	18014.7
199.14838	15574.7
201.09108	16782.0
201.12801	13271.1
201.16377	5886.7
203.10678	9341.3
203.14317	13741.4
205.08603	3592.2
205.10132	3867.2
205.12273	20451.2
207.1017	16920.0
207.11688	14431.9
207.13844	2689.7
209.08089	3869.2
209.09633	6210.5
209.11755	8566.8
209.1326	15087.2
209.15356	7610.9
211.09688	4117.1
211.11201	12247.4
211.13307	85854.1
211.14792	12059.0
212.13651	7826.6
212.15141	2999.1
213.12761	34351.7
213.16342	5581.2
215.10687	8836.2
215.14326	18066.1
217.0854	2170.6
217.1024	2198.2
217.12289	10330.6
219.1017	15911.1
219.11714	8159.3
219.13818	10354.1
221.1174	13165.4
221.13295	14575.6
221.14192	2139.5
221.15393	11650.2
223.09666	3414.6
223.11221	4771.3
223.13257	13539.3
223.14844	31161.3
225.09108	3256.2
225.11273	2527.6
225.12758	10439.5
225.14877	37550.7
225.16455	10540.5
226.1521	4439.2
227.1069	12081.5
227.14313	12365.4
227.16455	2541.7
228.11017	2430.5
229.12238	9641.8
229.15901	7247.0
231.1174	3474.7
231.13792	15512.3
233.11786	10600.5
233.13226	11467.4
235.09711	2579.0
235.11246	3622.5
235.13344	4848.9
235.14847	15650.6
237.11252	12222.4
237.12732	9098.1
237.14856	17051.9
237.16377	7164.6
239.12825	6388.6
239.14308	21729.5
239.16278	2350.2
239.17958	4825.2
240.147	3120.9
241.12206	4394.8
241.15883	45099.0
242.16185	5771.4
243.10176	8382.0
243.13666	4092.0
243.17461	6437.7
245.11778	23959.6
245.13057	3703.9
245.15396	4229.3
247.13461	3859.3
247.14845	11438.3
247.16972	7440.9
249.12802	2957.2
249.14885	19404.8
249.16396	8669.7
250.15231	2874.3
250.16679	2713.2
251.12805	16720.1
251.14346	7044.1
251.16429	4660.1
253.15904	4756.9
253.18129	3957.9
253.19542	3382.8
255.12396	4186.0
255.13821	6032.8
255.15961	39624.4
255.17427	8055.7
256.16248	2847.1
257.15381	7771.6
259.13358	9957.9
259.14755	3038.6
259.16943	5662.1
261.11249	9452.1
261.12683	4511.7
261.16376	4739.9
261.18515	3551.5
263.12814	13213.4
263.14307	4678.7
263.16455	23111.0
263.17941	5694.4
264.16757	2828.6
265.14438	4345.7
265.15884	17748.0
267.13834	3384.5
267.16064	3620.2
267.17429	17690.7
269.15363	4386.5
269.1897	2732.4
271.17038	3004.5
273.14923	3088.2
273.16373	8084.7
275.12811	2436.6
275.16507	3941.8
275.17981	7342.3
277.1442	42334.8
277.15918	5938.9
277.18069	3041.5
277.1955	3579.4
278.14691	5122.7
279.12311	8841.4
279.1745	4395.6
281.15359	3562.3
281.17477	10252.1
281.19046	11199.2
283.16934	9466.1
285.1853	7362.9
287.18088	3212.1
289.1806	10395.2
291.13864	2217.3
291.16013	4243.6
291.17508	8222.5
293.17514	2966.9
293.19006	6925.8
295.15414	10941.6
295.16904	3292.6
297.13412	3914.2
299.1651	3415.0
299.18182	2732.8
299.20078	8751.6
301.17978	7097.7
301.19476	2458.4
305.15399	3598.6
305.1904	3776.3
306.95071	2316.2
307.15195	2329.2
307.17413	3110.4
307.19055	20900.3
307.20642	6592.4
309.18475	12674.8
311.20074	7793.2
313.1629	3169.9
313.19641	2832.1
315.19586	2714.3
317.19147	2614.6
319.20709	3600.1
321.20618	46864.3
322.21005	2780.8
325.17941	3423.1
325.19922	3103.8
325.2171	2503.5
327.1785	2274.9
327.19543	12006.6
333.20569	6784.1
335.20053	7499.1
337.21674	7826.4
343.19055	6143.4
343.20923	2426.1
345.20609	7846.0
351.21567	6485.3
353.21176	7092.3
359.22159	3321.9
361.19955	3320.7
361.2189	2935.0
363.23395	2645.4
369.22385	2268.8
371.22134	5172.4
376.24487	8001.3
377.10571	2321.9
377.2301	10967.9
379.21176	5669.2
387.2323	3061.6
395.24124	3741.5
411.23361	3946.0
423.17441	2487.7
429.24249	8260.6
430.24579	2442.4
431.26224	2734.9
433.0809	2120.5
443.00876	2242.3
443.25653	3055.8
447.25427	6220.2
461.26904	5384.9
479.24463	2300.6
479.2771	2549.7
543.34717	3183.6
561.3573	4813.4
576.29852	2418.6
579.36993	4744.3
597.37805	7116.1
615.39276	3801.6
616.39404	3518.4
650.42322	8970.4
651.37878	5847.8
651.42511	7484.6
652.3902	10160.7
660.60852	2341.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004W8
PEPMASS=652.368765
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 225.0998) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004W8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004W8
SCANS=4261
ADDUCT=[M+H]+
EXACTMASS=651.361464739506
FORMULA=N/A
SPLASH=splash10-0hhi-0953110000-977a780124f56eeeeecf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05418	7709.0
105.03343	4970.6
105.06987	125322.6
106.07331	7161.6
107.04913	41557.7
107.08549	76711.9
107.08916	3143.9
108.08879	6790.1
109.02824	3147.1
109.06474	22137.0
109.10115	103090.2
110.06808	2580.4
110.10435	6423.8
111.044	15950.9
111.08033	12991.6
113.02323	35009.2
113.0597	24356.7
115.03894	27250.2
115.0541	14340.7
116.0621	3823.9
117.06983	124730.9
118.01604	2367.0
118.07309	6770.5
119.04912	6376.0
119.0855	108843.5
120.08878	5363.9
121.06476	41404.5
121.1011	83301.7
122.1043	3413.6
122.52566	2120.4
123.04399	68633.2
123.08037	19119.9
123.11671	64095.8
124.0472	4484.0
124.12009	4321.0
125.02324	11539.9
125.05965	16423.8
125.09598	5253.1
125.33469	2425.2
127.0392	2645.6
128.06187	9469.6
129.01784	2162.9
129.06979	103243.7
130.07297	3497.4
130.5753	2346.5
131.04912	11305.8
131.08548	149417.1
132.08891	10293.3
133.06468	42645.0
133.1011	50011.7
134.10448	4929.6
135.04405	6308.2
135.08034	14781.2
135.1167	44992.7
136.12007	5521.7
137.05965	50972.2
137.09596	6518.0
137.13252	9719.5
139.03889	261158.2
139.07524	15898.9
140.04218	9641.2
141.01837	2899.1
141.05455	131154.5
141.06969	39325.8
142.05783	5521.2
142.07787	3564.9
143.08551	81689.7
144.0887	7396.6
145.06477	37565.1
145.10109	95170.1
146.10466	7268.5
147.04391	8089.3
147.08038	67676.0
147.11679	63766.4
148.08372	4652.9
148.12013	3801.6
149.05971	57495.8
149.09607	8887.1
149.13248	56464.1
150.06308	4315.7
150.13579	4258.7
151.03893	5731.7
151.07515	12657.0
151.11143	2447.9
153.05486	5556.2
153.06979	15786.6
153.09093	2427.6
155.06447	4174.2
155.07028	63519.1
155.08546	60085.8
156.08859	4591.9
157.06482	23021.4
157.10123	61262.3
159.0442	5274.3
159.08034	29836.1
159.1107	4339.6
159.11682	54327.4
160.1201	3755.5
161.05962	14241.2
161.09613	15201.4
161.13255	75308.1
162.13574	6116.4
163.07532	45632.3
163.1116	7076.1
163.14807	32936.5
164.07901	4380.9
165.05464	134252.1
165.06969	10102.1
165.09099	101256.4
165.12717	5289.6
166.05806	6613.2
166.09465	4948.3
167.07027	156618.5
167.08539	50991.3
168.07359	6638.5
169.06456	7953.7
169.08562	3280.3
169.09424	4750.8
169.10118	63364.1
169.10835	3608.2
169.55046	2438.1
170.1046	6412.8
171.08038	27631.0
171.11681	68419.8
171.66379	2702.5
172.08383	2839.2
172.11975	5122.6
173.05975	15482.6
173.09616	22773.3
173.13248	54707.5
174.13548	3726.4
175.0753	32088.5
175.11169	8084.3
175.14806	47528.7
176.1516	4799.6
177.05469	36691.6
177.09102	14474.0
177.12733	2733.4
177.16359	4211.9
178.05786	3040.9
179.08556	33989.0
181.04938	2425.9
181.0645	7294.0
181.08597	31711.4
181.10109	54807.4
182.08896	2902.8
182.10452	7119.8
183.06517	140378.9
183.08031	25584.6
183.10162	44140.0
183.11668	39972.1
184.06886	3970.7
184.10513	2447.4
184.12009	2993.5
185.05975	5976.0
185.08092	51027.3
185.09581	21666.0
185.13231	40514.0
186.13541	2693.4
187.07509	16900.5
187.1118	11995.3
187.14803	45196.6
188.15173	3317.4
189.09108	26773.3
189.1275	4736.8
189.16353	6697.9
191.07016	40786.2
191.0844	13167.3
191.10677	4047.4
191.14307	14363.7
193.08621	17279.9
193.101	32441.4
194.10391	3862.2
195.08049	15328.0
195.11679	49951.8
196.11971	3221.0
197.05983	4585.7
197.09615	26218.7
197.13249	34808.6
197.99992	2259.4
198.09943	2537.1
199.075	21009.2
199.11153	19192.1
199.1481	45612.8
200.15047	2432.7
201.09085	27843.7
201.12726	17979.8
201.16365	185455.0
202.16693	17317.8
203.07013	5889.3
203.0847	4279.5
203.10634	6260.8
203.14256	4432.6
203.17944	8634.2
204.09373	3159.9
205.08611	12337.2
205.10115	37864.6
205.12195	3039.3
207.06528	4165.2
207.08034	4845.1
207.10178	28325.3
207.11673	41439.8
209.05952	2711.8
209.0809	60605.5
209.09581	30773.5
209.13239	32461.2
210.08435	3274.1
210.1355	2861.0
211.07515	12469.9
211.09676	4409.6
211.11176	23919.0
211.14815	20191.9
213.09113	29616.9
213.12729	16333.1
213.16356	19007.6
215.0704	3154.2
215.0851	2746.1
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215.14278	5048.4
215.1794	9246.0
217.08636	19096.9
217.10144	15097.8
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217.159	3312.3
217.43951	2208.1
218.09021	3074.0
219.0806	4282.1
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219.11678	36924.3
220.12073	5007.4
221.08034	2554.9
221.09627	20298.8
221.13249	37053.2
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223.09639	8891.2
223.11165	25751.3
223.14839	20905.1
224.11526	3016.9
225.07541	2858.8
225.09084	15850.8
225.11263	6646.4
225.12726	18738.0
225.15375	3794.4
225.16383	50976.1
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226.17027	4912.9
227.09135	4327.5
227.10658	17778.1
227.14297	7684.5
227.17947	34885.2
228.18321	2600.2
229.086	10382.6
229.10094	6481.2
229.12224	7245.9
229.15829	4043.8
230.10907	3832.9
231.10223	13672.7
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231.13768	5117.5
232.1205	2523.5
233.08107	14826.2
233.09572	12048.7
233.11887	3450.6
233.13242	22586.7
233.15311	2508.6
234.13647	3872.4
235.09645	109941.4
235.11139	24571.8
235.14827	18127.7
236.0997	8212.8
236.11456	2651.6
236.1517	3564.4
237.09076	15094.6
237.11325	11984.6
237.12703	20724.3
237.16356	15256.8
239.10658	30180.1
239.1429	10074.2
239.1792	13691.0
241.08626	11261.3
241.10216	2387.4
241.12224	60006.9
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241.19507	40322.4
242.12584	7289.2
242.19827	2948.3
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243.13768	5124.4
243.17374	5209.1
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245.13246	24587.9
245.15291	3775.0
246.13753	3456.6
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248.1151	5448.4
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249.1125	7542.8
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251.0918	6974.4
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255.138	8494.3
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260.09998	3575.9
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287.10648	4906.3
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287.14334	8072.7
287.17944	6445.1
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289.12256	13833.3
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291.13837	27581.8
291.1741	7934.8
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293.11728	13800.8
293.15326	16280.6
293.18994	29660.2
293.22836	3071.8
294.19321	3347.3
295.13272	19315.6
295.20587	16180.4
295.71173	2537.7
297.11224	11961.1
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297.16418	7852.2
297.18433	2869.0
299.09164	3210.7
299.10901	3263.8
299.12741	14128.9
299.14322	7161.8
299.16281	3312.3
299.1795	7214.5
301.10693	7045.1
301.12274	10264.0
301.14355	7379.2
301.15881	10648.1
301.19543	13225.1
302.16046	2659.8
303.0864	9395.4
303.10217	3107.3
303.12277	3628.8
303.1377	15057.6
303.17435	20576.2
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305.10199	38687.7
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305.19046	8589.1
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306.10477	5785.8
307.1174	2617.6
307.13278	7204.2
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307.16907	5005.8
307.20566	3985.7
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311.12762	12350.7
311.14349	5759.4
311.16367	6344.9
311.20044	106862.1
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312.18723	2569.0
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313.1254	2554.6
313.14325	12552.9
313.15894	3896.2
313.19516	2829.8
315.12323	5633.2
315.13821	9603.7
315.1571	3540.1
315.17496	5107.5
315.21039	11345.9
316.21286	3331.8
317.11703	5308.3
317.13843	5728.6
317.15408	15272.3
317.19012	8579.4
317.22638	8160.5
319.13312	19557.9
319.1496	3338.1
319.16931	15110.7
319.20541	37313.2
320.1731	3234.9
320.20975	3390.7
321.09653	17383.2
321.11267	5945.6
321.1481	10737.3
321.16583	5110.7
321.18481	41763.9
321.22101	5668.9
322.18915	5592.2
323.1123	35967.0
323.12845	7557.4
323.16409	10444.8
323.18179	3539.6
323.20035	5567.4
323.82202	2968.7
324.11603	3166.8
325.14316	7108.9
325.15942	6410.2
327.12143	5561.2
327.13867	7111.5
327.15848	54091.0
327.17657	4901.7
327.21091	4390.5
327.29089	3421.4
328.16278	9791.6
329.11798	2855.2
329.13663	3611.1
329.15491	13412.9
329.19006	7073.7
329.22595	3636.4
331.13373	5212.6
331.16998	4753.9
331.2056	5155.5
333.11185	4979.5
333.14825	9770.4
333.22131	15039.6
335.12717	6543.5
335.14581	3731.5
335.16333	11565.4
335.19977	18774.5
335.23618	16314.9
336.20251	3213.5
337.14294	14449.6
337.17841	3295.0
337.21561	19384.5
338.2207	3489.2
339.10556	3156.8
339.12256	5055.6
339.13974	3688.5
339.15778	5760.7
339.17575	4458.9
339.19388	17412.5
339.23087	3204.9
341.12216	8364.4
341.15536	4312.6
341.17361	3857.7
343.1326	5883.5
343.17072	11353.9
343.20557	12009.5
345.13278	10202.3
345.14896	9277.5
345.18463	20158.7
345.22046	6765.6
347.12787	9582.3
347.1644	12882.9
347.20062	19123.1
347.23776	4181.3
348.16824	3151.8
349.14371	7752.0
349.18045	3977.1
351.14008	2838.5
351.15909	7092.4
351.19461	4497.7
351.2308	3417.1
353.13635	5563.3
353.15485	5505.5
353.17426	5086.8
353.20993	5647.2
353.22699	8925.5
353.24576	3649.6
354.1572	3218.3
355.15268	5525.0
355.17108	5095.9
355.20587	3287.8
355.24237	5788.6
356.73306	2848.8
357.13095	4740.9
357.1503	4852.1
357.16718	3014.8
359.12808	4175.8
359.16415	7258.0
359.20071	5461.8
361.14349	10231.2
361.1799	8145.6
361.21616	33102.1
361.25089	2721.5
362.2196	4372.6
363.16122	11591.6
363.19492	29690.8
363.23062	14302.2
365.13809	18680.7
365.17419	14399.0
365.21042	23764.2
366.1416	4154.1
366.21396	5784.0
367.15189	4048.1
367.17117	4947.5
369.18472	8127.4
369.22229	5772.9
371.16461	8594.5
371.20081	5313.6
371.23605	9030.0
373.14273	7073.6
373.18051	6539.3
373.21664	7454.8
373.25244	7866.0
375.16064	4720.9
375.19553	3414.4
377.13892	3890.1
377.17468	3967.9
379.15259	5491.9
379.22662	65489.0
380.22986	13794.2
381.14825	3943.8
381.16919	5871.0
381.20389	14785.7
381.24347	7531.8
383.14767	22401.6
383.22141	21712.2
384.2262	3268.1
385.18042	7354.7
385.21542	3990.4
387.16101	3280.0
387.19501	7230.9
387.23233	9248.3
387.26733	4701.1
389.1748	6768.3
389.24911	3931.0
391.15652	4550.4
391.26184	4022.1
393.18616	4584.7
393.26086	2814.9
397.18167	4199.3
397.23666	104734.0
398.23929	12924.5
399.23489	13754.4
400.23438	3065.1
401.15836	25219.1
401.21182	3040.5
403.15192	4219.7
403.19257	4645.0
405.20651	4362.0
405.24216	6557.4
409.23703	4032.5
411.1955	7242.3
413.17487	5004.3
413.21072	5121.6
413.24762	6934.9
415.19089	5173.7
415.22739	3186.8
415.26343	9903.3
417.24173	23094.5
418.24564	3683.3
419.16934	8110.4
421.17993	4149.9
421.25232	5801.7
423.17847	4807.3
423.21497	2482.5
423.25357	8495.8
427.17358	5423.7
429.20657	3968.9
431.18301	2729.6
431.22192	7404.5
431.25769	9105.6
433.23947	4467.9
433.27319	11221.6
435.17957	3977.3
435.25211	46506.2
436.25604	8785.9
437.19717	5341.6
437.28366	3527.5
439.19208	12221.6
439.26343	5970.3
440.26569	3809.9
441.24301	12177.7
441.27423	3193.4
442.24719	3044.7
443.22217	3099.6
443.25693	3525.4
447.21704	3653.8
447.34637	6904.8
449.19662	5363.4
449.23154	6828.3
449.26999	5629.3
451.28452	6226.9
453.26315	7217.1
455.25653	3024.3
457.20212	16476.9
457.27304	14389.4
459.25323	20638.7
460.25723	5758.0
461.26611	4277.9
463.26315	16931.2
464.26782	3354.2
465.24594	2968.8
465.27948	8546.9
466.28339	2785.2
467.25677	6226.2
473.24503	3637.8
475.21161	23321.5
475.28418	15430.0
476.28824	3333.0
477.26382	18134.3
478.26785	3288.2
481.27386	23198.8
482.27582	8862.3
483.254	5824.6
483.28909	22419.9
484.29214	3779.0
485.26889	5872.3
491.25668	18720.5
492.26178	4710.1
493.22241	21224.6
493.25952	3367.9
493.29456	26694.8
494.22552	6281.6
494.2981	5023.0
499.28339	23947.5
500.29044	4214.5
501.26508	3518.9
501.29932	27663.9
502.3028	8666.0
503.2782	8146.6
509.26801	59973.0
510.27145	15386.7
511.23233	22699.8
511.30493	9473.7
512.23499	3920.2
517.29425	14437.3
518.297	4123.1
519.27313	4726.0
519.31006	23791.0
520.31378	8617.5
521.29041	3163.2
527.27893	94484.1
528.28296	22655.3
529.24481	4050.7
537.3208	8495.5
545.28949	161137.4
546.29242	42151.0
563.30023	245430.4
564.30347	59097.7
581.31079	155290.3
582.31451	35220.8
599.32141	36287.1
600.32422	8399.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004W9
PEPMASS=652.368773
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 225.0998) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004W9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004W9
SCANS=4262
ADDUCT=[M+H]+
EXACTMASS=651.361472865875
FORMULA=N/A
SPLASH=splash10-0gx0-0963120000-cfc02b14a1e85eeb4f81
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05418	6465.6
105.06986	88100.3
106.07312	4675.4
107.04913	28953.8
107.08546	68971.1
108.08884	3301.3
108.42966	1881.6
109.0647	14845.6
109.10117	60728.5
110.10435	4054.9
111.04391	11304.5
111.08042	9382.3
113.02335	25944.0
113.05955	16179.7
113.09608	3188.9
115.03899	12537.0
115.0542	10376.2
116.06193	2346.7
117.06979	92139.0
118.07321	4533.2
119.04897	6652.0
119.08549	78940.2
120.08878	3836.4
121.02846	2292.2
121.06478	31630.7
121.10111	50614.7
123.03977	3355.9
123.04398	45752.6
123.08041	20368.6
123.11675	46078.3
124.04717	2951.7
124.12033	2713.6
125.0233	5335.5
125.05962	11607.2
125.09597	2601.9
128.06203	10462.4
129.00043	2035.0
129.06529	4578.2
129.06979	78080.5
130.07312	2987.0
130.07767	3627.2
131.04898	8168.9
131.08546	109828.0
132.08868	6881.4
133.06468	28020.8
133.10109	44677.1
134.06805	2657.8
135.04395	5875.4
135.08038	17772.1
135.11673	33131.8
137.05956	35558.4
137.09598	2707.4
137.13231	6102.5
139.03889	176810.4
139.0752	11745.7
140.04228	8607.3
141.01839	2495.7
141.05452	101563.1
141.0697	31737.5
142.05785	4452.2
142.07784	2678.5
143.04922	2569.5
143.08543	54655.4
144.08875	3665.3
145.06476	24461.5
145.10112	68263.5
146.10429	5091.3
147.04401	6219.5
147.08032	45972.8
147.11668	42871.7
148.12021	3771.8
149.05965	48903.4
149.09598	7340.6
149.12686	4320.1
149.1324	37063.8
150.1357	3701.8
151.03877	4743.0
151.07532	8924.5
153.05481	4328.4
153.0699	7002.1
155.07019	45122.7
155.08543	53596.1
157.06477	20853.0
157.1012	45853.9
159.0804	17403.5
159.11673	46864.0
161.05986	11946.4
161.09604	11580.5
161.1324	49855.6
162.13583	5049.7
163.07538	38505.4
163.11182	3433.3
163.14799	25311.1
165.05458	94384.1
165.06985	7501.7
165.09099	63670.0
165.12741	2610.8
166.05792	4453.6
166.07779	2931.6
167.07021	119186.8
167.08539	38965.5
168.07368	6720.8
169.06456	6656.1
169.10117	47121.7
171.08046	17531.2
171.11671	37821.6
172.12025	4696.5
173.05957	9824.1
173.09615	13842.7
173.13242	40124.6
174.09908	2110.1
175.07538	24898.8
175.11183	5743.5
175.14815	31566.3
176.15126	4299.0
177.05461	26211.3
177.09105	8959.0
177.16333	2424.6
178.0773	4630.2
179.07005	4743.7
179.08536	23281.6
181.06477	3538.2
181.08578	23255.4
181.101	42117.6
182.10435	4368.3
183.06519	112398.4
183.08014	22584.5
183.10153	37391.8
183.11652	33101.9
184.06799	3334.5
185.0593	6984.3
185.08078	34340.2
185.09578	19405.7
185.13242	27878.0
187.07541	17783.6
187.11177	10595.3
187.14807	29589.7
188.15154	3217.1
189.05449	2986.9
189.09119	15431.3
189.12712	3447.8
189.16377	7695.3
191.07033	29960.1
191.08492	10674.7
191.10661	3645.3
191.14265	10766.2
193.08614	13677.5
193.10103	25722.1
195.08025	12218.2
195.11676	41518.2
196.12047	4825.8
197.0959	20297.7
197.13219	24944.8
199.0751	13744.6
199.1115	19524.0
199.14792	35839.1
201.09074	14781.8
201.12743	8873.2
201.16364	136523.0
202.16679	11213.5
203.07001	8407.7
203.08441	4382.2
203.10634	8503.1
203.14334	3041.7
203.17912	5729.6
204.09351	2947.4
205.08588	6790.9
205.10112	23524.9
205.1597	2512.8
207.06479	3981.0
207.08028	7220.9
207.10175	21458.1
207.11662	27572.9
208.10532	3973.3
209.08086	48433.2
209.09578	24626.9
209.13243	23962.6
210.13654	2510.9
211.0751	7104.6
211.09593	4255.0
211.11159	22335.7
211.14807	17787.0
213.09094	11947.9
213.12724	8688.4
213.16399	14513.1
215.07034	4630.9
215.08588	2738.5
215.10648	13242.2
215.17924	5877.2
216.10986	3291.1
217.08621	13410.5
217.10104	12731.8
217.12263	4877.9
217.15839	3046.8
218.10767	2451.7
219.08028	4842.0
219.10176	14543.4
219.11691	30059.2
220.12082	3789.5
221.08098	2915.6
221.09621	14857.6
221.13249	26900.4
222.13658	2481.8
223.07547	8167.9
223.09668	5874.4
223.11191	24191.9
223.14822	15032.6
225.09111	13899.1
225.11215	3746.1
225.12756	15258.5
225.16365	44967.9
226.17076	4867.8
227.10657	16655.9
227.14267	5210.8
227.17957	28133.6
229.08546	5188.6
229.10205	3435.3
229.12221	7089.8
231.10201	12277.6
231.11699	17518.0
233.08078	9731.6
233.09602	6766.3
233.11832	2350.2
233.13251	21033.3
235.07704	3511.1
235.09641	89452.6
235.11133	16787.0
235.14822	16581.2
236.10008	7478.8
237.09091	10440.6
237.11307	3449.8
237.12727	16899.7
237.16388	12238.9
239.10663	18621.0
239.14301	7738.5
239.17946	9353.9
240.11015	2698.9
241.08617	5851.8
241.10094	3954.4
241.12228	40411.2
241.15791	4970.0
241.1949	29251.7
242.19861	4980.2
243.10153	9711.4
243.11659	6611.8
243.13748	5075.2
245.09641	2988.8
245.11739	7021.6
245.1324	17072.5
247.09676	5169.3
247.11168	16902.2
247.14828	10309.0
249.09087	6770.9
249.11205	7472.9
249.12712	20956.0
249.16386	12727.8
251.09187	4767.8
251.10667	18748.3
251.14328	7591.3
251.1792	28041.8
252.10999	2718.8
252.18312	4567.7
253.10696	96630.9
253.12209	18272.1
253.15901	7555.4
253.19504	16634.0
254.11017	8815.1
255.10146	8392.7
255.11623	4350.1
255.13783	12221.4
255.17383	4799.4
257.09631	2993.5
257.11722	6498.5
257.13229	16445.3
257.15271	2558.2
259.09647	25824.3
259.11142	10659.2
259.13516	2261.7
259.14807	12285.1
260.09918	2550.7
261.11197	16490.5
261.12723	15176.5
261.16403	8339.1
262.12967	3057.9
263.09232	3867.7
263.1058	12532.9
263.12872	4937.9
263.14304	14985.9
263.17957	3653.7
265.08539	3351.8
265.12222	24839.6
265.15836	13459.4
265.19501	12509.2
266.12485	2645.8
267.10114	6153.7
267.11594	3083.1
267.13803	15983.1
267.17435	5069.1
267.21136	3137.7
269.11703	17549.1
269.13217	5373.8
269.15387	9081.1
269.18964	25836.2
271.09647	5145.6
271.11163	4695.5
271.13266	10310.2
271.14774	6713.4
271.20596	15254.5
273.11197	11027.3
273.12775	9771.1
273.16272	10230.5
275.09122	17533.6
275.10663	7672.2
275.12692	6717.1
275.14267	9022.8
275.17886	16706.2
277.1076	4321.2
277.12238	16454.8
277.15906	5819.3
277.19473	16670.5
278.19894	4193.5
279.10132	4378.2
279.12244	8585.9
279.13852	8150.1
279.17429	7764.9
279.21033	4598.5
281.11697	10354.8
281.13092	4025.5
281.15366	7263.3
283.09723	3143.4
283.13257	11802.3
283.14764	5096.5
283.16882	3704.4
284.13611	2658.4
284.15195	2724.5
285.11176	6452.9
285.12662	5673.9
285.14886	4472.4
285.16342	6682.7
287.09097	18662.3
287.10651	4796.5
287.12762	13854.1
287.14218	4178.9
287.17892	4479.9
288.09662	2525.8
289.12122	14636.2
289.14307	5951.0
289.15829	4857.0
289.19449	6166.6
291.1022	2335.1
291.12311	3399.6
291.13776	21960.6
291.17413	8827.5
291.21021	14556.3
292.14172	3286.5
293.10114	7585.5
293.117	9372.5
293.13342	2167.3
293.15347	8852.1
293.18979	22740.6
293.22614	4115.3
294.19388	4096.2
295.11755	2771.6
295.1322	13001.8
295.16959	3723.1
295.20554	15698.0
297.11209	7251.8
297.12759	2991.2
297.14819	7068.2
297.16449	4354.2
297.18433	4249.9
299.12747	8572.1
299.14288	4923.8
299.17914	7355.2
301.10684	5485.7
301.12201	7692.2
301.1438	5123.6
301.15952	4210.6
301.19446	12171.7
303.08655	5192.8
303.12259	3463.2
303.13785	14186.7
303.15814	2831.1
303.17392	19714.3
303.21045	7098.0
304.17886	4322.3
305.10199	34032.1
305.11771	3732.2
305.1535	8761.7
305.18991	5864.1
307.11655	5903.6
307.13303	10160.8
307.14859	3470.1
307.16953	3150.6
307.20587	5281.4
309.11234	3398.8
309.13037	3957.5
309.14844	19579.7
309.16345	4909.3
309.18445	5510.3
309.22104	4214.3
311.11115	5398.6
311.12766	7348.1
311.14346	3088.1
311.20038	93683.3
312.13196	2626.8
312.20352	11912.0
313.10699	5059.1
313.12491	4508.7
313.14322	11186.1
313.15912	4402.6
313.19485	5604.7
313.21393	2696.3
315.12152	4203.9
315.13821	6112.8
315.15771	3840.8
315.2103	8136.0
317.1178	5034.4
317.13654	3550.5
317.15399	14927.5
317.19016	10580.2
317.22562	7153.5
318.14072	2629.7
319.13333	11372.9
319.16898	8599.6
319.20581	23261.6
321.09647	14195.4
321.1127	4292.6
321.14865	9503.1
321.18481	38704.6
321.22128	3933.7
322.15112	3587.9
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600.32471	6325.0
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BEGIN IONS
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INCHI=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WA
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BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WB
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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653.45068	180.0
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654.09009	100.0
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655.35107	896.0
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676.13458	164.0
678.21411	148.0
681.45349	140.0
703.92322	152.0
819.06842	100.0
874.64667	176.0
874.96417	148.0
971.51691	96.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004WC
PEPMASS=654.42088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 227.1519) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WC
SCANS=4265
ADDUCT=[M+H]+
EXACTMASS=653.413580111813
FORMULA=N/A
SPLASH=splash10-0hka-0961000000-d621c341fad87304d71a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.02332	5191.5
101.05969	19364.6
102.31356	1944.3
105.06982	34655.5
107.04914	3472.4
107.08547	73647.4
108.08871	3181.1
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109.10114	49380.9
111.04397	34959.0
111.08043	79999.3
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113.05962	34349.6
113.09601	394957.1
114.09937	14214.0
115.03877	6254.2
115.0753	6092.0
115.10056	2026.1
117.06989	9828.5
119.03393	3303.7
119.08548	36984.8
120.08881	2934.6
121.06478	12600.6
121.10109	40333.6
123.04408	10219.2
123.08038	66240.2
123.11672	20991.3
125.02379	2461.8
125.05965	182445.1
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126.09956	3349.2
127.03883	4164.0
127.07536	12600.2
127.11175	6208.1
128.06223	2896.0
129.0545	16867.2
129.06973	5051.5
130.07744	2875.6
131.08052	2643.6
131.08549	46618.3
132.08867	3577.1
133.04945	3665.9
133.06485	8951.1
133.10107	58711.4
134.1046	5320.7
135.0437	2373.8
135.08031	80843.2
135.11678	14486.3
136.08363	4338.8
137.05975	14534.8
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139.03882	3093.4
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139.11157	21977.0
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142.07758	2171.7
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153.09097	69254.6
154.058	3058.0
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155.07025	19779.4
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159.06529	12991.6
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160.11995	5614.5
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165.05473	16535.0
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167.06372	3960.7
167.07027	45497.0
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169.12228	58179.2
170.12579	3419.6
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172.11996	5315.0
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174.13602	2511.2
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177.05472	2763.3
177.09123	13471.8
177.1277	16171.0
179.07024	63723.2
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179.14288	3451.1
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181.10063	11121.1
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183.06517	33311.7
183.10165	34367.3
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185.08081	51346.3
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186.13602	7346.1
187.11151	19571.6
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188.1517	2588.9
189.09084	36026.1
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190.25302	2501.4
191.07001	6777.8
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192.10976	5790.6
193.08582	33384.6
193.10043	3869.0
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383.22131	3119.9
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384.96701	2546.5
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387.26923	4122.0
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390.24979	2326.7
391.26324	19910.8
392.26672	4281.2
393.27948	4990.1
397.23694	3194.1
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399.25104	2889.0
401.27026	3569.8
405.27924	4775.9
409.19858	3485.7
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411.21725	2546.2
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423.28909	6523.2
427.2121	3387.0
429.22757	3283.2
435.28989	3461.1
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441.22742	2250.0
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443.25952	3005.0
443.29202	4478.3
447.34784	4956.5
449.30475	29767.7
450.3085	6182.9
461.27264	2604.8
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467.31454	14774.5
468.32022	4616.8
475.28491	2814.2
475.31903	6491.2
481.33136	28438.5
482.33505	7711.4
485.32764	2659.1
493.29468	11705.6
493.33115	29889.4
494.33344	4994.3
499.34134	4946.5
507.34662	2862.9
511.30588	6290.3
511.34177	15694.8
513.3606	2645.7
519.31189	4478.3
525.32098	10070.6
525.35699	14609.3
526.3609	3503.4
537.31982	6799.5
543.32928	4455.6
543.36841	9450.8
544.36951	3155.3
569.34607	3435.2
587.35852	5387.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004WD
PEPMASS=657.347452
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 230.0785) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WD
SCANS=4266
ADDUCT=[M+H]+
EXACTMASS=656.34015177
FORMULA=N/A
SPLASH=splash10-0aor-0688839000-c444a737fffa965ce9fe
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=657.350231
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=39.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 230.0812) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WE
SCANS=4267
ADDUCT=[M+H]+
EXACTMASS=656.34293139
FORMULA=N/A
SPLASH=splash10-0a4i-0597848000-f02b20dd105a93e05329
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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END IONS

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COLLISION_ENERGY=39.0
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SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
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DATACOLLECTOR=helenamrusso
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INCHI=N/A
INCHIAUX=N/A
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ADDUCT=[M+H]+
EXACTMASS=657.35688
FORMULA=N/A
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884.82715	13.0
885.48328	22.0
894.50391	17.0
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930.97394	18.0
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937.5014	23.0
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957.44989	19.0
959.51581	19.0
963.54541	16.0
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978.59485	27.0
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993.93457	50.0
994.73016	17.0
1003.77386	11.0
1005.55817	24.0
1008.49463	17.0
1011.60077	27.0
1017.36609	12.0
1024.54126	20.0
1028.52783	23.0
1039.56775	11.0
1048.38708	16.0
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1065.21326	50.0
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1098.64331	13.0
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1100.58765	21.0
1107.09448	15.0
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1119.76208	37.0
1123.55542	15.0
1129.58484	15.0
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1164.61633	20.0
1173.53381	18.0
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1191.28625	12.0
1225.07849	26.0
1247.13147	24.0
1284.70459	28.0
1308.72217	17.0
1309.77698	17.0
1313.57324	13.0
1316.1803	25.0
1515.83801	16.0
1594.74011	15.0
1816.00134	11.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004WG
PEPMASS=658.439367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 231.1704; sirius atomic difference: 12C, 26H, 1N, 1O, 1P); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WG
SCANS=4269
ADDUCT=[M+H]+
EXACTMASS=657.432067409884
FORMULA=N/A
SPLASH=splash10-004j-0950000000-0ef38c6578ffa16d059f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05973	5055.0
102.05499	9122.3
105.06991	11631.1
105.98285	1543.7
107.08553	17045.7
109.06483	8762.9
109.1012	11415.7
111.08044	13345.6
113.05958	2355.5
113.09232	3249.6
113.09608	50196.1
114.09937	3145.3
115.07535	3854.4
116.0706	4556.7
117.06989	4081.7
118.93396	1784.7
119.08562	21842.2
121.10113	12486.8
121.69038	1715.2
123.08042	17646.4
123.11697	3931.2
125.05974	4511.2
125.09612	79227.8
125.16615	1758.2
126.09948	5224.3
127.1116	2151.4
129.0699	2071.7
131.08556	23573.4
131.95084	1562.2
133.10117	23754.8
134.08121	2001.5
135.08044	13771.8
135.11681	6252.0
137.09613	19696.0
138.09959	1955.2
139.07521	6218.3
139.11197	9234.4
141.06982	2439.7
141.09097	37323.1
142.08614	2354.7
142.09438	3412.1
143.08574	12137.7
145.06454	2176.6
145.10115	74847.5
145.33594	1962.5
146.10448	5836.1
147.08015	3896.9
147.11687	16635.7
148.05437	1579.3
149.09608	17247.1
149.13222	2340.1
151.0752	2658.5
151.11185	14082.3
153.09088	14485.9
154.09457	2683.3
155.08521	4050.0
155.10649	8437.3
157.1012	23139.4
158.10443	2304.9
159.08061	4759.4
159.11688	24424.5
160.09743	1858.1
160.12036	3371.3
161.09612	10265.4
161.13252	5802.9
163.11172	8571.7
165.09099	3338.4
165.12732	3900.5
167.10651	4687.8
169.10115	8521.8
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170.12538	2427.5
171.11681	27214.7
172.12015	3580.0
173.09615	7752.1
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175.11189	21436.1
175.14825	1837.3
176.11525	2196.1
177.09117	3364.9
177.12735	6554.7
178.12306	2365.9
179.10652	14353.8
179.14301	2952.5
181.10097	5053.2
181.12152	3319.9
182.10922	2660.2
183.10162	7825.6
183.11693	30092.2
184.11969	1938.3
185.0811	3720.1
185.13254	25222.1
186.13585	3943.9
187.11168	6186.4
187.14748	9648.5
188.15201	2178.8
189.12747	10255.3
191.10663	7728.5
191.14285	2614.5
193.12201	6532.0
195.1017	2783.0
195.11688	13222.1
195.1377	3006.6
197.08084	2870.8
197.09648	2085.5
197.13246	26344.8
198.13606	2268.0
199.11174	6384.7
199.14827	16433.9
200.15233	1975.1
201.12718	6786.5
203.10631	2701.3
203.1433	5282.2
205.12244	10913.0
206.1179	3009.7
207.11702	4680.7
207.13795	39238.0
208.14163	3846.0
209.11673	3657.2
209.13223	15880.5
211.1115	2366.7
211.14832	18738.6
213.12712	5476.0
213.16364	12551.1
215.14323	8803.7
215.17943	25243.6
216.18288	1970.1
217.15842	4368.7
219.13811	7159.3
220.13313	3169.0
221.13237	6707.2
221.15402	3579.7
223.11218	2091.5
223.13239	2132.8
223.14822	15750.7
225.12753	6962.1
225.14868	5237.5
225.16364	31887.8
226.13271	2105.0
226.15245	2910.6
226.16719	3178.5
227.14299	5439.0
227.17982	2414.5
229.12224	3941.3
229.15854	8780.4
231.13805	6159.8
231.174	2739.1
233.13237	5027.7
233.15353	3403.9
235.14803	6421.9
235.16888	2147.3
237.12697	1729.3
237.14894	4219.0
237.16393	7471.6
238.14368	6847.3
239.12614	1753.6
239.14311	6177.8
239.16437	18041.5
239.17938	7384.5
241.15858	5787.2
241.19447	2894.8
243.13712	2415.4
243.17447	24340.4
245.13239	3041.6
245.15372	3118.2
245.18939	1817.7
247.14784	6670.4
247.20528	2650.7
249.16362	9441.4
251.12885	1796.3
251.14372	2843.6
251.17928	17950.9
253.15868	5816.9
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255.17467	4658.3
257.19003	5415.3
259.14822	3570.1
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263.17953	5308.0
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265.19473	5527.8
266.19958	3130.6
267.21033	3465.0
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273.16357	4616.6
275.17941	7341.7
275.20117	4134.1
277.15875	4103.2
277.19553	5606.9
279.17444	6393.1
279.21124	2364.6
280.19058	17111.5
281.13638	3162.8
281.19162	5473.5
283.2056	7814.1
285.22147	2405.1
287.17993	2822.6
289.19418	3892.9
291.17444	3151.9
291.21088	2541.6
293.18994	4767.9
295.16879	3149.2
295.20575	4020.7
297.22168	2581.5
301.19525	3950.1
301.21591	4085.0
303.17419	2821.1
305.19025	2797.6
307.20505	3923.8
308.18542	11602.3
311.19977	2091.4
313.55231	2049.7
315.2114	2851.9
317.2262	5086.7
319.20554	5124.0
321.22131	3522.7
321.50873	2033.8
327.21097	2973.3
327.22916	2174.8
331.71814	1801.7
333.2222	2659.2
335.23801	3293.6
337.21677	3833.8
340.21207	5843.3
343.24261	2765.5
345.22244	2972.8
345.24136	2998.1
347.23737	3072.0
349.21573	2995.0
349.2536	2757.9
362.25809	2158.7
365.24771	2004.4
366.78162	1807.7
374.25974	1913.5
379.26285	2571.7
383.23752	2127.3
393.27817	2871.8
399.26929	3397.3
405.27921	2966.9
431.29541	4355.0
434.30637	2200.1
447.34668	1641.8
449.30618	8649.3
455.27493	2124.5
460.38788	2424.5
463.31989	4907.5
464.32269	1753.4
467.31372	2127.0
475.32489	1928.2
481.33038	3431.8
493.33054	2279.3
494.32904	1890.0
507.30917	2477.8
525.35828	4120.7
534.88647	1987.1
539.33435	2752.2
539.3717	2986.9
557.38263	2352.9
564.36609	8515.0
582.37805	3410.9
594.37714	2428.0
596.39496	3798.6
597.37573	6966.7
614.40356	4206.0
615.38654	9395.6
626.4068	3746.7
640.42163	3105.2
658.43329	14551.8
659.36914	2637.1
659.42682	5995.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004WH
PEPMASS=658.467141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 231.1981) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WH
SCANS=4270
ADDUCT=[M+H]+
EXACTMASS=657.459840513532
FORMULA=N/A
SPLASH=splash10-0ac0-0950000000-8b3b9d20411171e3f1b9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.04905	3396.3
107.08559	57228.1
108.08881	4982.3
109.06478	9774.3
109.1013	17399.7
111.08042	4194.3
113.09622	2398.2
117.06995	13697.3
119.08563	51900.2
119.26721	1680.9
120.08904	2393.5
121.06477	15164.4
121.10122	38200.9
123.04388	3258.8
123.08059	11233.4
123.11677	6507.8
125.05973	1984.3
125.09621	4447.1
127.07538	2678.8
129.06989	12554.8
131.04912	2231.2
131.08559	49177.3
132.08881	2774.3
133.06476	7979.6
133.1012	87524.4
134.10443	6130.8
135.08057	13669.1
135.11682	25837.4
137.05978	6648.9
137.09613	11784.4
137.13248	3648.2
139.07539	4398.0
139.11192	2635.2
141.09106	2337.4
143.08559	30940.1
145.06519	3924.2
145.10123	45353.0
146.10437	2773.6
147.0804	18126.1
147.11681	37791.4
148.11978	2792.4
149.0963	16031.4
149.13263	22272.1
151.07545	6640.9
151.11179	8991.8
153.09105	5840.8
153.09695	1919.4
155.08568	9915.3
157.0649	4105.2
157.10127	29855.5
159.08043	10664.3
159.117	41215.9
160.12033	2729.6
161.09616	25561.7
161.13266	34683.9
162.13588	2387.3
163.07545	4814.9
163.11195	13195.1
163.14819	6184.0
165.0912	2941.9
165.12741	6632.2
167.0853	3179.3
169.10114	18932.1
171.08025	3101.1
171.11688	32969.6
172.11969	2353.7
173.09599	8378.6
173.13257	38297.9
174.13577	3588.7
175.0752	6901.0
175.11188	16293.8
175.14822	29555.8
177.12744	22453.4
178.13043	2250.1
179.10648	4869.5
179.14307	3555.1
181.10132	6272.0
183.11687	22978.9
185.09595	4457.1
185.13252	36752.3
186.13551	2718.8
187.11186	25466.6
187.14816	44135.5
188.11555	2394.9
189.09117	3523.4
189.12744	14215.4
189.16367	11213.4
191.10677	1848.7
191.14308	9641.8
193.10095	2992.3
193.12201	3783.4
193.15805	2177.2
195.11687	12123.1
197.09648	2540.7
197.13248	24615.2
199.11166	7087.4
199.14816	27043.8
200.15129	3047.7
201.12737	26595.3
201.16383	21957.2
203.10655	7679.6
203.14316	29587.4
204.14662	3382.5
205.12254	19528.9
205.15878	8580.6
206.12572	3618.9
207.11716	3428.7
209.13268	13751.1
211.11217	4765.0
211.14798	19929.5
212.15146	1797.1
213.12762	16036.5
213.16386	26221.0
214.13156	1801.3
214.16788	2366.3
215.10672	4299.1
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215.17984	11454.6
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219.13805	15286.6
219.17485	2390.3
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227.17947	21966.3
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255.17444	6384.5
255.21082	6498.9
257.15366	3786.6
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263.17941	4147.6
265.19522	9930.1
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267.21082	22407.3
268.21375	3234.9
269.15265	2576.0
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269.2269	3260.4
271.1694	23527.5
272.17276	2499.4
275.1803	2057.3
277.19537	5245.7
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281.18939	3673.3
281.22668	11708.0
283.20508	9826.2
283.24173	3675.9
283.56769	1754.7
284.2084	1990.8
285.18414	4417.4
285.22125	10296.5
287.16437	2288.2
289.18018	11154.3
289.19467	3339.4
291.211	9252.5
292.21472	1774.7
293.19052	2617.9
293.2262	12867.8
294.23035	2074.5
295.16943	2031.1
295.20554	6032.1
297.18381	3335.3
297.22043	3699.8
299.23624	13124.7
301.19464	2587.4
301.21567	3122.1
305.17422	2619.5
305.18997	2461.5
307.18958	2551.7
309.22119	11403.5
311.19968	2179.9
311.23727	14937.0
317.18884	1972.5
319.20563	1860.9
321.25778	7263.6
323.23792	2308.0
325.215	2635.5
327.2316	7025.2
331.20645	4376.9
331.24149	2073.9
332.98587	2140.1
339.26837	11092.4
343.22824	2615.1
349.2533	2545.8
351.26886	2303.1
355.22632	2382.1
365.28476	2892.3
367.26205	5498.1
369.27814	3629.2
383.29297	2287.8
393.27951	1942.7
408.25089	2038.6
411.29108	2283.4
435.16843	2415.4
464.71924	1731.3
491.31436	2117.8
541.40338	2541.2
551.38959	3496.6
569.39819	7536.8
573.53442	2478.7
574.32782	2100.6
587.4093	6710.9
588.4129	2920.4
605.42035	12212.8
606.42273	4766.7
617.38025	12254.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004WI
PEPMASS=659.363754
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=39.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 232.0948) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WI
SCANS=4271
ADDUCT=[M+H]+
EXACTMASS=658.35645394
FORMULA=N/A
SPLASH=splash10-00b9-0596848000-eeec244b2a61b65c33ff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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PEPMASS=659.365425
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=39.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 232.0964) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WJ
SCANS=4272
ADDUCT=[M+H]+
EXACTMASS=658.35812458
FORMULA=N/A
SPLASH=splash10-05i0-0597837000-691689009f14c16f63ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 232.159) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WK
SCANS=4273
ADDUCT=[M+H]+
EXACTMASS=658.42072238
FORMULA=N/A
SPLASH=splash10-0a4j-1973100000-4a1df21bc5276b4a4d76
MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
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2003.13794	212.0
END IONS

BEGIN IONS
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PEPMASS=659.42867
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 232.1597; sirius atomic difference: 10C, 16H, 8N, -1O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WL
SCANS=4274
ADDUCT=[M+H]+
EXACTMASS=658.4213699000001
FORMULA=N/A
SPLASH=splash10-0a4r-1973110000-33ffe59d1b913e427df0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

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PEPMASS=659.429153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 232.1602; sirius atomic difference: 13C, 20H, 4N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WM
SCANS=4275
ADDUCT=[M+H]+
EXACTMASS=658.4218530100001
FORMULA=N/A
SPLASH=splash10-0a4i-0963100000-12293f9158c9cfe0992d
MS2_EXPLAINED_INTENSITY=N/A
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004WN
PEPMASS=659.431135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 232.1621; sirius atomic difference: 19C, 20H, -1O); spectral match to CCMSLIB00004691073, Fucoxanthin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WN
SCANS=4276
ADDUCT=[M+H]+
EXACTMASS=658.4238353000001
FORMULA=N/A
SPLASH=splash10-0a4j-0951000000-1db729474dff65d0f3f8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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INCHIAUX=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WP
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END IONS

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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 232.1621) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WQ
SCANS=4279
ADDUCT=[M+H]+
EXACTMASS=658.42377248
FORMULA=N/A
SPLASH=splash10-0a4j-1962100000-9c0e01b7027aa21304de
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ANALYZER=qTOF
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1999.0	264.0
END IONS

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COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 232.162) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=N/A
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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END IONS

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PEPMASS=659.431034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 232.162) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WS
SCANS=4281
ADDUCT=[M+H]+
EXACTMASS=658.42373446
FORMULA=N/A
SPLASH=splash10-0bt9-1973100000-70269224e55f1f70d260
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
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END IONS

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PEPMASS=659.448643
CHARGE=1
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COLLISION_ENERGY=39.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 232.1796) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WT
SCANS=4282
ADDUCT=[M+H]+
EXACTMASS=658.44134251
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INCHI=N/A
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BEGIN IONS
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ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 234.1385; sirius atomic difference: 14C, 18H, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WV
SCANS=4284
ADDUCT=[M+H]+
EXACTMASS=660.400170703125
FORMULA=N/A
SPLASH=splash10-03di-2920001000-e2c94cfa3e281f804501
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
77.13728	1300.5
79.05495	11391.7
80.05582	9769.5
81.07053	31147.7
83.04987	19239.3
83.08618	17084.1
85.02959	3288.9
85.06066	2934.5
85.06523	16045.8
85.10236	3207.5
87.04463	17153.6
89.05534	2089.6
89.06026	47999.2
90.06412	2367.7
91.05488	12161.0
93.07043	31773.7
95.04977	16616.8
95.08608	43370.0
96.08994	2000.3
97.06528	23536.3
97.10165	29647.8
98.10675	1682.5
99.04451	17737.1
99.08194	11092.7
100.44143	1343.1
101.05482	1748.3
101.06116	7687.1
102.06908	7557.4
105.07139	17370.8
107.05002	3943.4
107.07161	1648.8
107.08592	51007.5
108.09047	6632.3
109.06516	22068.5
109.10153	33287.3
110.09892	1492.6
110.10574	2184.7
111.04549	3629.5
111.08083	16863.7
111.11771	1794.3
112.08508	1401.5
113.06111	8840.1
113.09724	2828.7
115.07667	1553.7
117.07105	3052.1
117.08462	1612.1
117.09253	7815.1
119.05114	1609.4
119.08569	25002.2
121.06525	14560.0
121.10152	33741.8
122.10564	1762.2
123.04347	2519.7
123.08073	22605.4
123.11706	13190.6
124.08258	1637.5
125.0614	7520.0
125.09631	48168.8
126.1003	2064.5
126.62475	1518.0
127.0756	11747.5
127.11195	16295.3
129.07066	2543.7
129.09233	1721.4
131.07143	2337.1
131.08736	10787.5
133.06558	5221.2
133.08611	28745.0
133.103	26227.7
133.5898	1538.1
134.10599	2294.5
135.08063	22008.9
135.11684	17339.7
136.12122	1697.4
137.06145	6458.5
137.09618	16025.1
137.13258	11962.9
139.0755	13588.2
139.11336	7324.9
141.09319	14545.1
143.08669	3461.4
143.10867	14500.3
145.1015	19678.2
147.08211	7526.0
147.11703	18005.8
149.06053	3223.0
149.09633	24562.6
149.13475	12835.6
151.07732	8960.3
151.11182	17264.0
153.05553	1559.7
153.09114	18407.3
153.12968	8077.4
155.10751	10330.8
155.14476	8002.5
157.088	7238.7
157.10326	11352.5
159.08203	6416.9
159.10385	5787.2
159.11913	13602.9
161.09627	15120.8
161.13298	10005.2
163.07692	6739.3
163.11186	17971.0
163.14966	3558.3
165.09111	14650.7
165.12965	6923.2
167.07195	2168.1
167.10901	22554.1
168.1105	2261.0
169.08849	2979.0
169.10263	4965.9
169.12411	2693.8
171.10339	6362.2
171.11896	10394.6
173.09848	7676.3
173.11885	6076.3
173.13496	15343.3
175.07751	6386.7
175.09909	3823.4
175.11461	14554.8
175.15065	8132.6
177.09357	8256.4
177.11443	15019.2
177.12981	8257.4
177.16504	2050.6
179.10942	5591.2
181.08736	2599.2
181.10872	1553.0
181.12494	7685.1
183.10434	7790.5
183.11908	2571.1
184.07678	8216.2
185.08351	1791.4
185.09911	6583.3
185.11971	2138.2
185.13512	8100.7
187.07848	2179.9
187.0985	2309.9
187.11421	9913.5
187.15085	7827.4
189.09367	8814.4
189.11452	20868.8
189.12984	10394.7
189.16739	1871.2
191.10869	12634.0
191.14551	7837.0
193.08672	1832.3
193.12498	8317.9
193.1613	1734.8
195.10242	6293.2
195.11894	3301.6
197.09827	1861.5
197.11931	2165.8
197.13536	7116.4
199.09801	1755.9
199.11455	6440.2
199.1507	5294.9
201.09352	2575.9
201.11395	2010.0
201.13063	8032.8
201.16626	2424.5
203.10968	3623.0
203.1288	2350.4
203.14619	7429.9
205.08965	2107.9
205.12222	15433.7
207.10167	4763.0
207.14153	7696.8
209.1012	1697.6
209.11969	6605.1
209.13643	3829.2
209.15674	9425.9
210.11874	2552.3
211.09642	2396.3
211.11511	2668.9
211.1333	1987.0
211.1515	5989.5
213.09502	2156.5
213.11256	2414.7
213.1301	6164.6
213.16634	2340.0
215.11026	1935.7
215.14632	7830.8
215.18147	1823.9
216.14885	1735.1
217.12614	3273.3
217.14462	3199.6
217.16302	2544.5
219.14078	3477.6
219.17599	1932.5
221.11943	3355.0
221.13849	2738.0
221.15692	2516.7
223.13606	6637.7
224.1393	1985.8
225.13132	2746.2
225.16721	3006.3
227.13112	25562.2
228.13257	2623.7
228.15202	2213.1
229.12459	3488.4
229.16263	7002.1
231.14185	5772.1
231.1779	2507.4
233.15642	3084.1
237.16798	1700.8
241.12502	1791.4
241.16216	3277.5
243.14084	3038.9
243.17813	2473.7
245.14125	7236.6
247.09917	2138.4
247.17253	2797.7
249.11185	2001.4
251.79448	1479.1
257.15723	5873.9
259.13776	1521.7
259.17279	5767.2
261.19089	1572.4
263.13031	1991.2
263.16769	1725.5
269.15533	2866.9
271.1347	1743.6
275.1651	2589.8
275.20609	2522.0
277.18472	3011.4
277.22021	3223.6
291.19849	1769.6
293.18134	1893.7
293.21713	3426.0
297.15231	2028.7
301.18549	2144.7
313.18546	1671.1
317.12457	1973.8
317.17667	2756.4
319.21042	1895.8
326.22278	1638.2
333.17419	2765.7
333.21237	2408.7
335.18835	2255.2
349.20425	2156.2
355.22519	1509.8
363.22464	1945.9
397.22913	2375.2
439.3287	3445.7
447.34708	11911.1
451.32382	2241.2
463.28696	1933.0
465.30338	1927.8
467.31876	2740.0
473.2944	2251.0
483.31845	2499.4
501.28778	2145.8
509.33652	1904.0
609.37628	1921.9
626.43134	1981.6
643.39899	6233.1
645.41083	2998.4
660.39862	2664.0
661.39429	78243.9
662.40417	36999.3
663.34808	15903.7
663.43842	53683.2
683.16498	1893.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004WW
PEPMASS=665.404067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 238.1351); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WW
SCANS=4285
ADDUCT=[M+H]+
EXACTMASS=664.396767378213
FORMULA=N/A
SPLASH=splash10-05gl-0941000000-3f678a385f7051cbb609
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05953	3459.6
103.05417	9310.0
105.03334	4132.8
105.0447	2500.7
105.0698	88371.4
106.0731	3046.1
107.049	55139.8
107.0854	99072.6
108.05269	2097.6
108.08872	2455.0
109.0647	33398.8
109.10107	79334.5
109.10484	3916.7
110.06832	1899.3
110.10439	3819.8
111.04391	13271.7
111.08035	28458.6
111.11673	18373.7
113.0596	12706.6
113.09589	3175.5
115.0541	9902.8
117.06973	62979.2
118.07319	2351.0
119.04896	7076.2
119.08543	86121.1
120.08862	4179.9
120.91049	1902.3
121.02843	2871.4
121.06464	112249.9
121.10104	104589.5
121.10548	4674.6
122.06802	6325.2
122.10431	6972.9
123.04398	15151.2
123.08029	28523.5
123.11667	76137.8
124.12024	3449.8
125.05955	22186.6
125.09591	4534.7
127.07523	6185.9
128.06177	6603.9
129.06966	63488.0
130.07779	2389.5
131.04893	14311.6
131.08539	143851.9
132.08893	10223.9
133.06465	59981.9
133.10106	54297.1
134.06796	3704.1
134.10434	2586.6
135.04384	8659.9
135.08028	37893.3
135.11661	37022.8
137.05983	13126.6
137.0959	29271.2
137.13234	96722.1
138.13559	3922.2
139.03857	2433.5
139.07516	26665.9
139.11156	43222.1
139.28319	2003.8
141.0545	4720.9
141.06964	16581.8
141.09067	5159.9
142.07765	4571.7
143.07011	9034.0
143.08542	54597.0
144.08859	5917.3
145.05907	4110.4
145.06465	51282.1
145.10101	63152.6
146.06776	2370.0
146.10443	4506.8
146.37505	2130.7
147.04373	4985.8
147.08026	79827.1
147.11665	70020.8
148.08347	5157.8
148.12003	4662.7
149.0596	13137.6
149.09598	27968.8
149.1324	45314.1
150.13571	6898.5
151.07504	20222.1
151.11177	5686.9
153.06992	7116.5
153.09088	5510.8
153.12735	3769.1
154.07776	2620.4
155.07016	2536.4
155.08539	34506.4
155.14316	2535.3
157.06488	11871.9
157.10115	58344.2
158.07254	2227.1
158.1042	6048.1
159.0804	49784.2
159.11676	36938.3
160.08368	3615.5
161.05969	9106.4
161.09612	35575.2
161.13249	22047.0
162.09921	4021.9
162.1357	2247.4
163.07527	15901.6
163.1116	20660.9
163.14812	25485.3
164.11562	1937.6
165.05461	3378.0
165.06982	5439.7
165.09087	15929.9
165.12726	47033.6
166.07791	2941.9
167.07013	6480.3
167.07875	3422.1
167.0853	29862.3
167.09181	3068.3
167.10651	3941.1
167.14279	12961.9
168.0943	2472.0
169.08571	6556.7
169.10107	49237.6
170.10425	5112.2
171.08026	43890.7
171.11676	33255.0
172.11978	2422.1
173.05968	5892.7
173.09596	40811.1
173.13237	55267.8
173.13985	2864.8
174.09959	2351.3
175.07524	20068.9
175.11166	20233.3
175.14798	29666.8
176.15149	2368.0
177.09082	28690.5
177.1272	7078.8
178.09404	2085.4
179.0853	12723.4
179.10638	8454.5
179.14262	5784.8
180.09383	2622.5
181.08585	3522.6
181.10091	32802.4
181.1218	5352.7
183.08035	21196.4
183.10133	4617.8
183.1167	39202.4
185.09583	45562.7
185.13223	18604.8
186.10439	5056.3
187.07515	8943.5
187.11163	32836.4
187.14815	14511.3
189.09065	14102.5
189.12724	21565.4
189.16356	13448.5
191.06932	3357.4
191.08516	3070.1
191.10634	20722.7
191.14282	117603.5
192.14612	8363.7
193.08559	8475.1
193.10078	18504.7
193.12192	2963.5
193.15829	6118.8
194.10855	2503.9
195.08054	10824.5
195.10141	7342.8
195.11664	29763.5
196.1201	2376.0
197.09587	44200.5
197.11728	5000.2
197.13232	25799.3
198.13486	2939.8
199.11145	35642.4
199.14772	33444.4
200.11446	3313.4
201.09084	15022.0
201.12737	17468.4
201.16342	14854.4
203.01936	2352.2
203.1064	16991.0
203.1427	4698.8
204.09315	2341.7
205.10088	13305.2
205.12215	7885.1
205.15869	8085.3
207.07951	2215.1
207.10164	5124.2
207.11678	24993.3
207.13811	3778.9
207.17415	3621.8
208.08783	3854.7
209.0961	13506.4
209.11725	3951.9
209.13222	36238.1
209.15289	13938.7
210.14035	3364.4
211.11153	31735.1
211.14806	23654.1
212.11491	3345.2
212.15179	2092.5
213.09058	6248.9
213.12697	24717.1
213.16341	9989.3
215.10643	19481.3
215.14276	13205.1
215.17917	8430.5
217.10086	9085.0
217.12239	11598.3
217.15863	30283.2
218.16145	6153.1
219.10127	7788.4
219.11661	18968.3
219.13802	3839.9
219.1748	2712.2
220.12039	2497.2
221.09618	11421.9
221.11703	11684.8
221.13252	24084.5
222.10382	2920.1
223.11157	49156.6
223.13158	2996.7
223.14806	10529.6
224.11472	3941.4
225.091	4647.9
225.1273	27034.3
225.1635	13074.4
226.13434	4351.2
227.10637	7916.0
227.14285	15211.3
227.17917	3132.7
229.10075	2685.2
229.1221	13820.9
229.15834	3528.7
231.11678	5179.0
231.1382	4002.0
231.17409	7726.6
233.11736	5296.9
233.13231	17241.9
233.15337	6750.7
233.18968	4895.5
235.11139	19416.9
235.13307	5704.3
235.14825	12199.7
235.16888	14412.3
237.12724	68204.0
237.16374	5849.8
238.13135	7112.9
239.10666	6560.8
239.14279	55151.8
239.17918	3877.4
240.14653	5808.0
241.12213	37210.5
241.15836	17991.9
241.19458	3264.7
242.12582	4905.6
243.1163	5708.9
243.13806	11983.4
243.17404	26698.1
245.12021	2218.7
245.13199	10839.4
246.1042	2626.1
247.1115	6968.7
247.13379	4985.2
247.14777	11310.0
249.12712	16714.3
249.16356	7286.0
249.18405	3171.7
251.10652	4290.6
251.1425	13207.7
251.16469	2634.6
251.17915	5719.4
251.19955	2303.7
252.14696	4326.3
253.12207	16282.8
253.15852	9073.9
253.17981	9797.5
255.1163	2920.7
255.13757	33119.0
255.17368	4159.7
256.14209	4089.6
257.13217	8777.7
257.15341	14799.3
257.19055	5902.5
259.112	4590.8
259.13269	23044.8
259.14761	10453.4
259.16916	11671.2
260.13626	3312.4
260.15262	3014.6
261.12714	15206.5
261.14905	4431.8
261.16306	7935.5
261.18454	37057.1
262.18753	3327.5
263.1423	14215.1
263.17902	3757.4
265.12222	22059.4
265.15848	9229.7
266.1265	3113.6
267.13736	15281.1
267.17386	3601.4
269.11731	2914.3
269.13165	2816.7
269.15344	6330.5
269.18997	7307.3
271.13257	8459.8
271.14697	4441.4
273.12717	8831.4
273.1488	4998.7
273.1636	9959.2
274.16617	3354.1
275.14261	19040.7
275.16537	2908.8
275.17947	3484.3
275.2005	9716.1
276.1463	2616.1
277.1221	4596.0
277.15805	9792.2
277.18066	3103.6
277.19455	6349.0
279.13757	8910.8
279.1745	5481.3
279.19525	21675.1
279.21042	4066.3
281.11691	2546.7
281.15323	14111.5
281.18918	3302.9
282.15741	2809.3
283.13257	15496.1
283.14731	4752.8
283.16904	4071.3
283.20523	2818.5
284.13611	3089.2
285.14825	7814.3
285.16315	3279.6
285.18402	3185.0
287.14246	10075.6
287.17889	4864.0
287.19992	8699.8
289.14413	2591.2
289.15851	8484.7
291.13815	8388.3
291.17383	12011.3
292.1778	3591.7
293.15295	18196.4
293.2106	3246.4
293.22501	4290.1
294.1936	2330.5
295.16879	5578.9
295.19083	3339.8
295.20508	13979.9
297.14825	7619.5
297.16409	2694.7
297.18439	3465.8
297.22119	3239.7
299.14322	6345.9
299.16437	6997.7
300.15015	2458.2
301.14365	3333.0
301.15836	14378.5
301.19482	3282.7
301.21555	5977.7
303.13739	3337.1
303.17487	4952.4
305.15283	5787.3
305.1897	3249.3
307.1691	8625.2
307.20444	3048.6
308.17468	2427.7
309.14795	9033.4
309.16434	2982.3
309.1835	3342.7
309.22247	3216.0
311.16388	31940.0
311.19846	2594.0
311.23566	3215.6
313.15799	3909.2
313.21548	11788.2
315.15805	2614.1
315.17386	11411.0
316.17892	3679.7
317.15329	9921.9
317.18964	7721.1
319.16891	27380.1
319.20599	3755.3
320.17252	4305.6
321.14886	2863.1
323.16245	4875.6
325.15878	5550.3
325.17963	8190.8
327.17575	3344.8
329.15381	3095.2
329.17416	2530.7
331.16879	3338.4
331.20663	4401.8
331.22681	7038.1
332.17584	2407.7
333.18463	11384.6
333.22247	2646.0
334.18939	2314.9
335.16251	11705.6
335.20062	8340.8
337.17957	28893.9
337.21539	8962.8
338.18307	4141.5
338.22095	3138.4
339.17462	2838.9
339.19397	2802.6
339.23141	3493.6
341.1908	5330.9
343.16849	9769.1
345.18524	5038.0
349.17905	5893.5
351.15915	2535.5
351.19482	16113.7
351.23065	3897.9
352.1972	2797.5
353.17404	25321.8
353.21115	5813.1
353.24692	3282.8
354.17761	4445.4
355.18939	15124.2
355.22598	8558.2
359.19992	8985.8
361.17969	10501.2
363.19522	8863.2
367.18954	5995.7
369.18393	5784.9
369.20456	3028.5
369.24228	2771.3
371.25784	6687.0
377.18948	3211.9
377.21143	11197.5
379.18954	12019.3
381.20551	5769.9
385.21661	4999.2
387.19556	6377.4
387.44327	2659.1
389.21078	3248.5
393.22119	3414.7
395.2222	9658.1
397.20047	5332.9
403.22723	4334.1
405.20523	11505.3
411.23193	3813.3
413.21094	6373.7
423.21326	11269.5
424.2189	3418.8
425.23123	2710.3
429.24191	4296.9
431.22034	11965.5
432.22534	3107.5
439.22784	5792.1
445.23639	4249.6
445.27054	2402.2
447.25281	2884.8
447.34482	5887.8
449.23151	47324.9
450.23569	6278.9
457.23605	17092.7
458.24161	2916.2
463.2475	6479.6
465.26212	2614.0
467.24158	6608.9
473.26682	3041.8
473.30307	3240.4
475.24741	31150.2
476.25107	5261.3
489.30084	3340.9
493.25797	23744.5
494.25967	3830.9
503.31311	3095.2
511.26627	4337.4
545.3255	2563.8
557.32745	6228.2
565.36688	2654.3
575.35101	11418.6
576.35315	4410.0
583.37433	3683.9
585.35626	7313.3
593.36218	33085.2
594.36487	12838.6
611.37268	77290.0
612.37543	26253.9
628.37183	2759.1
629.38287	82724.4
630.38641	21390.0
647.39319	35169.3
648.39612	10438.3
665.40295	11552.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004WX
PEPMASS=666.384865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 239.1159) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WX
SCANS=4286
ADDUCT=[M+H]+
EXACTMASS=665.377564800183
FORMULA=N/A
SPLASH=splash10-01qj-0942120000-8137f12dba82623d82df
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.04913	2692.6
107.0855	14949.5
109.06475	6501.9
109.10123	15645.2
111.08027	2787.0
113.02324	5386.3
113.05964	2636.2
115.03883	4443.5
117.06989	16632.9
119.08556	16680.0
121.06464	4538.2
121.10115	12509.3
123.04396	10902.3
123.08021	2248.3
123.11665	11927.8
123.39995	1650.0
125.02315	2359.1
128.06195	1982.9
129.06978	13242.7
130.07317	1916.3
131.0488	2068.5
131.08548	25461.3
133.06464	4666.2
133.10115	6983.7
133.19516	1703.1
135.08066	2555.2
135.11681	4442.9
137.05971	10282.4
139.03891	44480.1
139.07512	1786.1
140.04196	2599.8
141.05453	28252.2
141.06975	3977.6
143.08542	11027.2
145.06491	6160.1
145.10107	16569.0
147.04362	2223.6
147.08046	8166.1
147.11668	10691.6
149.05972	5487.7
149.13269	9173.9
155.0704	9997.6
155.08525	6597.3
157.06488	3733.2
157.10109	4806.7
159.08049	2312.9
159.11673	10331.8
161.05994	1820.2
161.1324	7714.9
163.07533	6679.6
163.14798	3370.3
165.05469	18226.1
165.09099	5522.3
167.07019	16356.7
167.08548	5882.6
169.06496	1654.7
169.10114	7871.0
171.08015	3289.2
171.11687	10461.9
173.09593	3082.2
173.13255	8125.7
175.07515	2761.5
175.14807	7024.4
177.05452	2671.2
179.08531	4082.8
181.08549	3346.0
181.10126	6674.6
183.06509	21407.6
183.0804	4119.6
183.10191	2244.7
183.11705	3575.6
185.08075	7825.4
185.09604	5911.5
185.13246	5417.1
185.99387	1602.8
187.07558	2886.2
187.14807	6393.0
189.12796	1745.7
189.16306	1859.7
191.07014	4734.9
191.08614	1746.9
191.14301	2675.3
193.10103	4144.2
195.07983	2106.9
195.11662	8143.7
197.09598	4663.3
197.13184	3046.9
199.11201	2356.5
199.14789	5465.6
201.09079	1734.1
201.12727	2242.4
201.16371	32472.5
202.16768	3643.0
205.08594	1945.2
205.10136	4381.5
207.10127	2953.9
207.11661	4824.9
209.08069	5018.4
209.09595	4527.9
209.13226	2251.1
211.11162	3246.5
211.14818	2690.2
213.09062	3989.8
213.12701	3269.0
213.16414	3456.5
217.08553	1828.2
217.10133	3572.6
219.11676	5909.2
221.09608	2462.9
221.13277	4710.8
223.09605	2898.2
223.11156	3939.8
223.14792	3707.1
225.091	4164.6
225.12653	2466.5
225.16402	3396.7
227.10654	3587.6
227.17989	2817.2
231.1015	2636.0
231.11722	2004.0
233.08121	2218.2
233.09601	1886.3
235.09645	12138.1
235.11139	3311.8
235.14824	1964.4
237.11285	2240.4
237.12682	2753.2
237.16345	2872.1
239.10658	5262.1
241.12218	9979.5
241.19511	5330.0
243.11633	2035.9
245.13219	3315.2
247.14796	3033.3
249.12752	4937.2
249.16396	2011.5
251.10655	4242.9
251.17924	4395.3
253.10699	8997.2
253.12079	3006.4
253.19502	3852.0
255.10176	2445.3
255.11792	1621.5
255.13771	3293.0
257.1174	2275.4
257.13245	3320.2
259.09647	3172.1
259.11014	2009.2
261.11218	3713.1
261.12634	2861.3
263.10602	1753.8
263.14407	2091.8
265.12143	3450.8
265.19583	3494.1
267.10132	1875.2
267.13776	5041.4
269.11649	3265.8
269.18976	2781.5
271.13275	4127.2
271.20621	2621.0
273.11218	2783.5
273.12689	2771.0
273.16333	1870.2
275.12808	2834.9
275.17905	4344.1
277.1221	2661.5
277.19543	4303.4
279.13852	2440.2
281.1178	3000.5
281.15378	2667.8
283.13351	2799.0
287.09167	2578.5
287.12796	5014.1
289.14331	2785.5
291.13788	2955.1
293.11615	2388.5
293.15433	2584.7
293.18985	3973.8
295.13275	4234.0
301.12326	2041.0
301.14389	2359.1
301.19485	3709.5
303.0856	2603.4
303.13803	3097.3
305.10074	2559.3
309.14847	7388.9
311.12726	4003.2
311.20053	9495.4
312.2045	3573.8
313.14304	5046.7
315.21088	3313.7
319.16919	2182.0
319.20493	3365.0
321.09656	2588.9
321.18542	4615.4
323.11224	5598.8
323.2009	2043.6
327.15894	11009.0
329.15576	2388.1
333.18597	2397.9
335.16467	2247.3
335.20132	2524.7
337.14227	2260.5
337.21509	4064.5
345.18365	2327.3
345.22098	2032.7
347.12744	3407.3
347.20032	3856.4
353.15424	3528.4
361.21692	3793.9
363.23172	2383.5
365.13763	2232.7
365.20987	2827.5
379.22629	10219.5
381.24243	2167.9
383.14664	2562.3
383.2225	2647.1
397.23648	21422.7
398.24084	3923.3
401.159	4065.4
405.24292	2252.4
411.26645	2171.6
417.24225	4797.1
418.00806	2022.2
431.25555	2038.4
435.25284	8187.2
439.19058	3145.2
441.2431	2365.9
457.1994	2972.9
457.27426	3673.6
459.25345	3791.5
474.62827	2161.9
475.21167	4973.8
475.28461	3856.2
477.26279	2324.0
481.272	2003.2
483.2883	3105.3
493.22238	3743.8
493.29462	5588.2
499.28314	2471.3
501.29984	5262.4
502.30176	2541.5
509.26776	7401.5
510.26996	3697.6
511.23181	5486.4
519.31091	6486.6
527.27985	10088.2
528.28107	3698.2
545.28949	26033.9
546.29218	6370.1
563.29993	41226.9
564.30225	12227.9
581.31116	32237.3
582.31531	7946.4
599.32068	9870.7
621.3941	2194.7
622.39923	3984.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004WY
PEPMASS=666.384991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 239.116) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WY
SCANS=4287
ADDUCT=[M+H]+
EXACTMASS=665.377691117627
FORMULA=N/A
SPLASH=splash10-0gx1-0953120000-ba546c2c6502f0cfe0ee
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.06989	30991.0
107.04899	7066.8
107.08549	25431.4
109.0648	7948.4
109.10117	24831.6
111.04408	2270.6
111.08035	2355.3
113.0233	9656.4
113.05965	4186.4
115.03886	5733.2
115.05399	3083.4
117.06983	29150.6
119.08553	27630.2
121.06492	9418.9
121.1011	25566.8
123.044	16768.8
123.08042	4475.7
123.11671	15305.8
125.02318	3905.0
127.07551	1836.3
128.06168	3140.7
129.06985	22021.6
131.04922	2670.3
131.08546	39156.9
132.08858	2017.6
133.06482	10762.8
133.1012	14011.7
135.04401	3759.1
135.0804	5055.1
135.11671	13945.9
137.05956	12025.4
137.13219	1929.2
139.03885	69047.6
139.07506	3351.3
141.0545	46140.1
141.06956	9325.9
143.08545	18763.3
145.06474	4862.8
145.10115	27187.7
146.10445	3225.2
147.08044	12423.5
147.11678	17221.3
149.05977	12186.8
149.09618	1979.0
149.13242	16652.3
151.03879	2716.1
151.07506	2392.5
153.05435	2624.1
153.0701	2256.0
155.07013	22176.5
155.08549	17394.6
157.06462	5126.9
157.10098	12134.1
159.08031	6472.9
159.11671	15867.1
161.05948	3025.5
161.09598	4446.9
161.13245	15052.7
163.07558	11066.4
163.14815	8115.8
165.0546	37920.0
165.06934	3211.1
165.09116	11155.6
166.05788	2141.1
167.07022	31652.3
167.0853	12866.3
169.10109	19166.2
171.08032	6162.4
171.11691	12436.7
173.05959	3643.6
173.09598	4364.5
173.13234	18198.6
175.07518	7754.2
175.14821	16060.7
177.05457	8376.4
177.0909	3803.9
178.07721	1842.0
178.55823	2020.9
179.06973	1728.7
179.08525	8857.4
181.08594	6835.5
181.10091	19026.5
183.06523	39777.4
183.08057	7340.1
183.10155	5012.8
183.11676	13413.8
185.08095	8762.8
185.09595	7110.1
185.13242	7285.6
187.07521	8365.1
187.11145	3911.4
187.14798	12403.1
189.09103	6257.0
189.16351	4185.1
191.0703	6684.1
191.14316	4152.0
193.10106	7692.8
195.1167	11355.8
197.09596	7080.0
197.13225	7442.6
199.07515	5541.1
199.11147	5335.1
199.1481	9564.1
201.09099	6777.9
201.12717	3718.3
201.16362	71585.4
202.1667	6874.6
203.07042	3220.7
203.08508	2727.0
203.10643	3150.6
203.17894	2662.0
205.08571	3275.7
205.10098	7396.6
207.08031	3657.0
207.10141	3981.8
207.11696	11822.9
209.08067	8317.1
209.09592	6933.2
209.13237	8435.5
211.07599	1886.6
211.11168	4170.9
211.14819	4555.7
213.09106	6519.9
213.12715	2684.8
213.1631	2623.7
215.10664	2938.7
215.14287	3667.0
215.17964	2864.7
217.08646	3144.4
217.10117	4542.6
217.12181	1870.4
219.10165	3990.7
219.1165	8037.1
221.09653	5138.9
221.13268	12912.1
223.09474	2000.8
223.11143	4962.1
223.14841	4149.0
225.09082	4674.0
225.1274	5555.9
225.16362	13056.8
227.10643	6554.6
227.14285	2481.0
227.17947	5523.6
229.08577	2679.9
229.10095	2308.8
229.12254	3885.1
231.10066	3158.1
231.11714	3269.1
233.08116	2686.4
233.09566	3442.6
233.13223	7857.3
235.09641	23190.5
235.11145	3978.0
235.14824	4159.7
237.09076	4343.1
237.11215	3342.5
237.12724	4806.0
237.16357	3335.1
239.1067	8341.8
239.14319	2302.9
239.17856	2374.9
241.0854	2273.3
241.12192	12726.5
241.19479	7492.4
242.12645	2481.6
243.10179	4284.2
243.11656	4674.9
243.17432	2561.7
245.11809	2599.0
245.13234	6646.6
247.09648	2622.4
247.11134	4738.4
247.14809	7660.0
249.09071	3683.5
249.11339	2530.1
249.12726	7579.9
249.16412	5465.5
251.10666	8475.7
251.14287	5509.6
251.17918	10190.7
253.10695	19032.9
253.12189	6399.3
253.15742	3824.3
253.19507	3345.5
254.10899	2515.4
255.10112	5307.5
255.11626	2775.3
255.13768	5038.5
257.11713	3118.1
257.1311	2321.0
259.09634	3330.3
259.14798	4552.0
261.1123	4721.0
261.12662	3460.9
261.16306	2083.5
263.10614	5678.5
263.14349	5616.9
263.17896	2580.4
265.12234	6661.3
265.1947	4537.1
267.13766	8802.1
267.17493	2758.5
268.14087	2392.8
269.11676	7474.6
269.13046	2793.1
269.15366	2929.4
269.19012	4554.1
271.13254	6139.8
271.14767	3805.3
271.20523	3774.6
273.03616	1996.8
273.1124	6587.2
273.12686	3338.4
273.16333	2876.3
274.28809	2096.6
275.09122	4543.1
275.10565	4454.0
275.12781	4401.2
275.14209	3021.6
275.17932	2984.6
277.12234	6148.2
277.19501	4662.3
279.12204	3343.5
279.13742	4240.1
279.17392	2601.8
281.11722	3206.9
281.15347	2399.8
283.1337	3337.2
285.11249	3354.0
285.16431	2984.4
287.09146	2665.6
287.10684	3083.2
287.12741	7721.6
287.14233	3161.3
287.18015	2711.7
289.12271	3280.9
289.14273	3531.3
289.15778	2277.2
289.19495	2024.4
291.1384	9351.4
291.21112	3717.5
293.11731	4785.3
293.15314	4123.5
293.1897	6420.2
295.1329	7721.4
295.20538	5112.9
299.12802	2990.1
299.17828	2363.4
301.15939	3186.1
301.1947	3529.3
303.08603	3446.6
303.12271	2886.8
303.1384	6413.6
303.17398	4668.8
305.10159	8905.9
305.11758	3203.0
305.15399	4196.9
305.19022	3345.0
307.1489	2245.4
307.16818	3038.2
309.11258	3439.7
309.14859	11791.5
309.22125	2344.9
311.14374	3057.4
311.20032	18020.0
313.14249	6485.1
314.16599	2051.6
315.15726	2114.4
315.21072	2864.7
317.15302	5209.7
317.19064	1996.9
317.22638	2590.2
319.1326	6377.7
319.16965	3933.3
319.20541	7922.3
321.09659	6519.7
321.14844	2635.5
321.18491	6928.4
323.11206	8319.3
323.12842	3673.6
323.16266	2083.2
323.20013	3678.1
325.1424	3525.8
325.15958	3022.7
327.15851	21360.7
327.17606	2466.8
328.16101	2342.8
329.15448	2769.6
329.17264	3093.7
329.1907	2364.0
331.13297	2804.2
331.20572	3784.3
333.11252	2869.7
333.22089	3894.0
335.16376	3463.9
335.20053	3246.6
335.23657	3949.2
337.14325	6927.0
337.21588	5481.3
339.12256	3416.9
339.19543	3467.1
343.17096	4063.0
345.1492	3797.3
345.18521	4449.7
345.22116	2829.0
347.12714	4132.7
347.16428	4343.0
347.19995	5463.8
347.23743	2890.6
353.1376	3739.4
353.17517	2781.8
353.24551	2111.7
355.17102	2281.4
359.16275	2554.2
361.18073	3490.8
361.21576	6849.9
363.11987	2073.1
363.15924	4768.1
363.19507	3739.5
363.23154	5470.5
365.13852	5237.3
365.17496	4864.8
365.21109	9299.5
366.14215	2027.8
367.82553	2150.1
371.16422	3396.2
371.2366	4092.5
373.14447	2338.5
379.22644	15912.5
381.20508	4389.4
381.24286	3420.4
383.14777	4483.4
383.22119	7062.4
385.14362	2272.0
387.2327	2635.1
393.18542	3931.9
397.23685	36462.7
398.24069	6146.5
399.23184	6281.3
401.15979	6751.5
403.19226	2304.2
405.24164	2800.1
409.16519	2284.3
413.24768	3730.3
415.26257	4131.2
417.24213	7282.3
419.17004	4836.1
427.17285	2500.6
433.27414	3133.3
435.25272	15306.6
436.25531	2819.8
439.19119	3582.2
441.24097	5032.3
447.34644	2852.0
453.26379	2057.2
457.2746	2866.2
459.25327	8440.0
460.25784	2332.1
463.26309	3122.9
475.21045	3202.7
475.28329	8184.8
476.21591	3249.0
477.263	5177.9
481.27344	6664.4
483.25281	3827.4
483.28827	4144.9
485.26822	3915.7
491.25739	4976.2
493.22159	6707.9
493.29437	5631.8
494.29721	2666.8
499.28375	6080.0
500.28748	2173.5
501.30045	12130.5
503.2793	3532.4
509.26791	12690.8
510.27087	3934.7
511.2319	5184.3
511.30518	3019.7
517.29395	3512.8
519.30969	6530.9
520.31421	3234.6
527.27917	24423.3
528.28058	4018.1
545.28955	45955.8
546.29144	10214.7
563.30017	84030.6
564.30365	23001.7
581.31097	61730.1
582.31451	15661.5
599.32379	8836.9
600.32477	3492.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004WZ
PEPMASS=666.38539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 239.1164) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004WZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004WZ
SCANS=4288
ADDUCT=[M+H]+
EXACTMASS=665.378089953669
FORMULA=N/A
SPLASH=splash10-014j-0961200000-2e185e2b1d7a16013384
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.03383	2894.9
105.07004	32237.5
105.07333	2304.9
106.3355	1631.2
107.04924	11381.2
107.08562	37682.7
107.08877	2317.6
107.15237	1856.3
108.08901	1994.1
109.06491	31644.8
109.06827	2464.6
109.10129	26908.8
110.10479	2119.9
111.04428	11515.9
111.08067	7774.7
113.02343	2621.6
113.06002	4734.0
115.05453	2336.0
117.06999	27747.4
118.07353	3602.4
119.04931	5660.4
119.08574	28429.0
120.0891	3744.9
121.06495	35913.5
121.06892	2553.9
121.10129	31480.3
121.10501	2312.8
122.06844	2010.2
123.04433	13967.0
123.08077	7259.5
123.11707	7404.8
125.05997	4914.2
125.09634	3587.3
127.07544	18015.5
128.06186	2596.9
129.05487	5011.8
129.07002	16557.8
130.07353	2073.3
131.04956	6742.4
131.08571	45123.0
132.08913	3233.6
133.06517	10371.7
133.10133	24136.7
133.10532	2255.0
134.10489	2450.4
135.08061	27052.8
135.11696	22244.0
136.08411	3124.2
137.05995	17494.2
137.09657	8255.0
139.03928	7055.1
139.07558	9538.1
141.05473	35284.6
141.05965	2610.6
141.06989	11766.6
143.08575	30362.6
144.08916	2993.8
145.06494	15372.5
145.10136	46528.9
146.08139	19455.9
146.1049	4817.0
147.04449	5659.3
147.08063	19682.8
147.11702	23736.1
148.08434	2528.2
149.06015	5241.9
149.09671	8855.2
149.1329	5592.9
151.0759	2742.5
151.11195	3509.1
152.17245	1921.3
153.07045	2076.7
155.07072	7324.0
155.08566	18947.2
156.08905	2652.9
157.06497	3127.1
157.10156	25698.6
158.10493	4025.8
159.06541	13309.8
159.08064	15915.0
159.11714	32611.5
160.08469	2190.9
160.12035	2613.9
161.05994	5516.7
161.09637	16263.3
161.13275	23860.4
163.07559	21271.3
163.11227	5292.3
164.09229	4362.6
165.05487	25459.3
165.06113	2407.9
165.07021	3213.3
165.09151	6620.6
167.07076	11135.8
167.08606	7324.0
167.10732	2338.4
169.10152	27998.1
170.10486	2002.5
171.08078	8106.2
171.11702	37918.9
172.12088	6968.9
173.08141	2359.7
173.09618	9896.1
173.13272	42660.5
174.13626	5108.0
175.0757	2823.8
175.11188	9443.1
175.14865	5977.2
177.12805	2751.5
179.08551	2595.8
179.10718	8194.8
181.08621	30257.9
181.10114	19285.5
182.08228	2154.9
182.08983	3445.7
182.11028	3404.1
183.06551	9304.7
183.08078	3138.1
183.10184	2860.0
183.11722	26723.2
185.09648	14430.4
185.13274	55546.8
185.1402	3475.1
186.13577	2972.4
187.07587	6160.4
187.11188	15674.0
187.14833	37735.5
188.15181	5529.1
189.09128	4429.5
189.12711	4507.9
191.07048	5082.7
191.10728	2734.9
193.0867	5867.0
193.10172	5107.5
195.11691	15187.2
197.09645	3850.5
197.13269	33872.4
197.14122	3240.6
198.136	9897.9
199.09676	53098.5
199.11217	8631.6
199.14835	14881.8
200.10014	4612.0
200.15189	2361.6
201.1275	21510.6
201.16391	23551.1
203.10724	7588.8
203.14359	3482.3
205.123	4354.3
207.06578	8110.3
207.10207	3613.5
207.11742	7243.7
209.08121	13080.3
209.13287	13530.9
210.08389	3048.7
210.13551	2902.1
211.09676	10014.4
211.11224	5604.9
211.1483	42153.8
211.15747	3082.6
212.35452	2070.9
213.09064	3974.1
213.1279	7433.2
213.164	14283.3
215.1434	24069.4
216.14667	19237.2
217.08623	3365.2
217.10825	2356.2
217.12302	2876.5
217.15028	2795.2
217.15948	3047.1
219.11771	5045.5
221.11784	5107.2
221.13271	10498.0
222.13911	2289.0
223.14854	16680.9
225.07645	5194.6
225.11252	2352.3
225.12767	6450.4
225.16466	5585.3
227.09195	24553.3
227.14346	13167.2
227.18111	1931.5
228.09439	2185.0
229.10773	2924.2
229.15907	120838.2
230.1622	11515.1
231.10182	21525.6
231.13843	3212.3
231.17528	4704.6
233.08179	6755.6
233.13306	5631.4
234.08463	6570.0
235.11276	2070.8
235.14864	10334.9
236.15508	1926.6
237.12842	3341.4
237.16437	7820.0
238.16797	2095.0
239.12849	6285.7
239.14397	9594.1
239.17947	10090.2
240.14772	3165.0
241.12308	3213.7
241.15898	4642.6
241.19534	12255.8
243.1382	3453.0
245.10236	2707.4
245.13242	2448.1
247.1488	6499.0
249.11258	32521.1
249.12703	3123.0
249.15169	2460.7
249.16354	9576.8
250.11641	3503.5
250.13058	2006.7
251.14374	6092.5
251.17995	39008.5
251.19243	3762.5
252.1828	3079.9
253.1234	5064.5
253.15974	3923.6
253.19603	3715.8
255.17436	2471.6
256.14233	3418.0
257.15417	9362.2
257.19009	22496.7
258.15765	6169.5
259.14926	5018.0
261.16382	2987.7
262.1702	2477.0
263.14398	5116.5
263.1799	6052.7
265.15933	6547.6
265.19531	15196.6
267.12314	121007.1
267.13568	5538.3
267.17432	4950.7
267.211	22324.2
268.12692	11280.5
268.1423	5445.5
269.1904	42052.2
270.19391	3398.6
271.1344	2556.5
273.16425	4616.2
275.18042	6749.0
277.15952	3050.1
277.19498	11092.7
279.17514	2653.7
279.21228	2999.7
283.20667	6363.9
285.1337	65311.7
285.14725	3175.8
286.13773	3622.5
286.15259	2664.4
287.20108	22382.2
288.20483	3872.6
289.14417	6639.6
289.19565	3847.1
291.13916	2428.3
291.21103	5882.6
292.21521	2169.8
293.13916	4519.8
293.19107	5942.8
293.22729	4767.2
295.20663	12191.1
297.13345	2014.4
301.19595	5362.0
303.21152	15142.7
304.21588	2818.4
305.19046	2622.8
307.15448	4376.5
307.17044	3680.5
309.14847	2550.7
309.22122	16601.9
310.22711	2710.4
311.20129	5546.8
313.21515	3838.3
317.22781	5380.9
319.20505	4704.5
319.24286	4672.3
321.22168	21841.1
322.2254	3694.3
326.26843	2239.2
327.21271	3391.8
327.23325	5306.5
329.22757	6118.2
333.17007	3422.2
335.23727	19238.5
337.21783	3094.1
339.23157	14084.7
344.78632	2363.7
347.2381	4479.0
351.19617	4182.8
353.22784	3657.6
353.24774	26541.1
354.25195	3025.5
355.22733	2827.1
361.25348	3394.0
365.17596	3561.5
365.24918	5197.6
371.23849	5063.9
379.26404	4720.5
387.26859	3071.1
405.27951	10475.2
413.24854	9145.7
423.28915	11003.2
430.20877	3292.5
431.25879	42908.7
432.26227	7599.9
447.34799	2246.1
448.22192	3902.2
449.26917	164797.0
450.27252	31362.9
466.23264	4715.6
467.27982	176052.6
468.28311	26287.0
485.29041	33251.6
486.29504	6608.1
502.25092	5410.2
503.3002	22432.4
504.30811	2373.0
585.4989	3982.4
665.50537	2344.6
666.38702	2030.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004X0
PEPMASS=667.442237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 240.1732) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004X0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004X0
SCANS=4289
ADDUCT=[M+H]+
EXACTMASS=666.434936522678
FORMULA=N/A
SPLASH=splash10-0a5c-0942000000-6b335e8febfe92b44a38
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05426	4219.0
105.0699	68737.3
106.07339	4086.9
107.04916	40241.2
107.05251	2915.5
107.08553	41480.2
109.06477	23186.1
109.10118	12855.1
111.04422	5465.9
111.08035	12505.5
113.05987	6014.3
115.05451	4108.2
115.07565	2793.0
117.06988	33860.3
118.07341	3505.6
119.04933	5940.4
119.08554	49554.6
119.08965	2553.6
120.08911	2169.8
120.70305	1949.0
121.06477	32317.6
121.10122	21632.6
123.04416	10819.0
123.08039	26908.3
123.11684	8909.1
125.05968	20142.5
125.0964	2462.5
127.07566	3774.4
128.06203	4763.5
129.05464	2658.0
129.06976	22715.3
130.078	2647.9
130.60965	1705.2
131.0493	8208.9
131.08553	63006.7
132.08919	4619.7
132.09386	1890.2
132.63556	1701.0
133.06471	26130.7
133.06891	2235.0
133.10112	38921.6
134.10448	4232.4
135.08038	18284.9
135.11679	12118.2
137.05994	3953.3
137.09625	6967.9
137.13274	4504.8
138.05293	2015.2
139.07532	10061.4
141.0545	10547.5
141.06992	10782.9
141.09093	29449.9
143.07045	12544.4
143.0856	44946.0
143.09074	2873.1
144.05762	2008.5
144.08917	2167.0
145.0649	18988.0
145.1012	54683.9
146.06792	1920.4
146.10486	5281.1
147.08041	32704.8
147.08577	2448.0
147.11679	15017.1
148.01573	1971.7
149.06018	7611.4
149.09622	22238.3
149.13297	7213.1
151.07539	15918.1
151.11211	4976.8
153.07014	3511.7
153.09151	5285.3
153.9588	1762.1
155.07034	3636.9
155.08551	21559.3
155.1432	6243.2
157.065	3174.6
157.0862	4336.3
157.10124	36405.1
157.10716	2453.4
158.10469	1883.3
159.06583	1984.2
159.08051	19308.5
159.11694	21647.9
161.09624	21603.1
161.13278	8431.1
163.07564	2914.1
163.11237	5245.3
163.14839	10822.9
165.07028	2470.7
165.09117	26532.9
165.12749	4498.8
166.09471	4149.8
167.0705	11966.3
167.08582	11670.5
167.10701	7396.8
168.09364	2222.9
169.08615	13976.9
169.10126	19352.0
171.0806	8472.0
171.1167	14545.5
173.09628	17675.7
173.13278	7250.3
175.07576	5684.6
175.11165	13202.1
175.14792	2985.4
176.22003	1809.9
176.29803	1839.7
177.091	19554.1
177.12785	3226.3
179.08615	2078.6
179.10698	8404.6
181.10118	18699.4
181.1591	5178.8
182.1091	2716.7
183.08057	3297.8
183.10204	5796.8
183.11678	19858.2
183.13858	3891.2
185.08121	4359.9
185.09593	17978.6
185.13254	32485.9
187.11195	7840.3
187.14838	7021.4
189.09102	3901.0
189.12773	2354.1
189.16362	10508.8
191.10684	9067.7
191.1432	3655.9
191.17947	4365.0
193.0858	11578.5
193.10159	8244.4
193.12292	7655.2
193.15903	2873.0
195.10196	9541.2
195.11671	15665.6
195.13803	1707.6
196.89621	2046.7
197.09639	5678.9
197.13248	36152.7
198.10469	1803.8
199.11209	8155.9
199.14801	17451.3
201.09148	7442.8
201.12776	5383.9
201.14824	3136.0
203.10715	6584.4
203.14279	2911.0
203.1796	2608.3
205.10153	2587.8
205.12263	2270.6
205.1954	10510.1
207.11728	7623.6
207.13841	3425.6
207.17456	15141.4
208.12502	2155.6
209.11739	4283.5
209.13258	8706.1
209.15344	17082.0
209.19003	1885.2
210.15746	2171.5
211.09659	4681.3
211.11224	6586.3
211.14799	9336.1
213.12726	19411.2
213.16379	6970.3
215.10739	2298.5
215.14363	6606.3
215.17998	7530.3
217.12373	2342.1
217.19531	8616.6
219.10165	11155.9
219.11716	4300.1
219.17424	2325.3
221.11732	4760.7
221.13254	9789.2
221.19086	2406.6
223.11215	4557.7
223.14806	24710.4
223.16954	6841.4
225.11237	3552.4
225.12773	5287.6
225.14902	7158.1
225.16452	3727.3
225.18523	5142.1
227.14345	3687.5
227.16451	2872.0
229.1591	2651.7
229.19589	3542.1
231.13802	2693.2
231.17467	4234.9
231.21118	6663.0
233.13309	7067.4
233.15378	1896.1
233.18979	17896.8
233.19849	1634.1
235.14883	4268.7
235.16891	10710.6
235.20665	5170.3
237.11234	36966.9
237.1261	3689.5
237.16431	5813.4
238.11528	3127.7
239.14276	14166.6
239.17938	2969.8
240.18344	1866.5
241.12227	2097.5
241.15878	65778.4
241.18015	7612.7
241.19388	3234.7
242.16231	6935.5
243.17482	8295.7
245.19049	2541.1
245.95044	2124.9
247.14815	4011.8
247.16927	2245.2
247.20569	3204.0
249.12817	2449.8
249.1523	2930.4
249.16385	11151.4
249.18503	6727.4
251.14317	4199.4
251.16499	4018.0
251.17998	3331.9
251.20049	9480.0
253.17995	35634.1
253.19244	3121.9
255.1226	29241.3
255.13507	3002.0
255.17436	4424.9
256.12607	2126.9
257.15369	3773.6
257.19052	3863.3
257.22662	4848.3
259.17004	5647.2
259.20572	10589.6
261.18558	11953.4
263.14383	2890.1
263.17993	5209.4
265.05942	2097.7
265.1586	11420.9
267.1745	16826.0
267.19586	7600.2
267.21085	4976.3
271.19095	10215.0
273.13403	8067.2
273.16464	3742.5
275.17972	5288.5
275.20056	3455.6
277.18134	9024.5
277.19461	3197.3
277.20123	2279.5
277.21646	22250.1
279.19565	41241.4
280.19949	6279.8
281.19101	7396.2
281.22632	2365.7
283.16949	7872.9
283.20581	2900.3
285.18613	4946.4
285.20645	4105.4
285.22015	9839.6
287.20084	4204.0
291.17523	6051.0
291.21112	2125.7
293.1904	6923.3
293.21164	5013.2
295.19159	3995.0
295.20691	2616.8
297.20654	5344.1
301.1954	2520.3
301.21628	4316.1
303.19666	4209.4
303.23199	11239.5
305.21097	10331.0
306.21408	1997.0
307.2056	4502.0
309.18573	5189.3
309.22195	3166.7
311.20117	8058.1
311.21924	2092.7
311.23724	5298.3
313.21585	11320.3
313.27484	6413.1
317.19022	4480.2
319.20914	3436.6
319.22641	12954.9
320.23099	2566.5
321.20602	4127.7
321.24237	3320.9
323.22208	6358.9
327.19504	3881.9
327.23199	8454.8
329.21045	2154.2
329.24808	7068.1
330.25003	2421.6
331.22696	20341.7
332.22998	2415.5
335.20193	4993.0
337.21661	5267.1
337.23773	14118.2
339.23215	4170.7
341.24802	2129.4
345.24292	7271.3
346.24423	2307.2
347.22345	2109.1
347.2579	5573.6
349.23727	24566.9
350.24066	3541.2
350.92499	2114.2
351.23267	2392.6
353.21146	2327.3
355.22708	13902.4
357.24277	11876.0
358.24628	3447.1
359.23694	2949.7
363.25339	12361.2
367.24854	7938.0
370.46326	1836.2
373.2373	27464.8
374.24139	4294.0
375.25305	31304.6
376.25751	6233.2
377.24857	2912.3
381.05728	2416.6
391.24811	19565.2
393.26328	37616.6
394.26773	5682.6
401.26782	3211.2
403.28708	2101.0
409.25861	11904.6
411.27493	3487.1
419.28058	3706.6
427.27081	2561.5
447.3468	3649.6
531.38531	2209.6
541.3667	2865.2
559.37903	7245.4
560.38	2171.9
577.38971	14725.2
578.39429	4592.1
595.39917	21709.2
596.40326	7639.1
613.40961	14311.4
614.409	3810.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004X1
PEPMASS=669.412339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 242.1433) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004X1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004X1
SCANS=4290
ADDUCT=[M+H]+
EXACTMASS=668.4050389
FORMULA=N/A
SPLASH=splash10-01b9-0587639000-797c5a91cdba31c906dc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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345.22269	2211.6
351.23138	2509.0
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475.3201	3130.3
493.33075	2756.2
507.34653	3527.4
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576.36877	3397.1
594.38019	3451.9
608.39423	4911.5
626.40625	9508.7
670.39258	4779.6
670.51654	2395.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=40.0
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SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004X3
SCANS=4292
ADDUCT=[M+H]+
EXACTMASS=672.31236648
FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
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COLLISION_ENERGY=40.0
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918.60413	128.0
922.52472	276.0
929.56036	204.0
940.62421	116.0
958.56104	36.0
967.06122	116.0
974.63055	176.0
987.49487	116.0
991.56592	136.0
996.5802	20.0
996.91913	20.0
997.03839	20.0
1003.66553	20.0
1012.67926	112.0
1014.64136	156.0
1016.61237	36.0
1017.6134	232.0
1044.56396	136.0
1089.71509	140.0
1090.61438	132.0
1090.69971	160.0
1096.68237	208.0
1123.32068	20.0
1134.75659	120.0
1207.61169	132.0
1243.22046	112.0
1302.95496	20.0
1339.85986	108.0
1347.69385	144.0
1402.09888	148.0
1516.93262	20.0
1611.52344	20.0
1623.71667	20.0
1832.51392	116.0
1925.88086	20.0
1928.5426	20.0
1943.34241	20.0
1996.3335	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004X5
PEPMASS=684.40946
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 257.1405); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004X5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004X5
SCANS=4294
ADDUCT=[M+H]+
EXACTMASS=683.402159593468
FORMULA=N/A
SPLASH=splash10-06vl-0951000000-730c18009bd74be051a6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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102.05497	10919.2
105.0699	12419.9
107.08559	23842.3
109.06484	5008.4
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109.28028	1818.2
111.04406	2260.4
111.08054	10850.2
113.0961	81145.4
114.09944	2315.1
115.05413	1943.0
115.07533	2257.5
116.03216	1475.2
116.0705	7896.3
117.06998	3974.4
119.08559	17560.2
119.49022	1606.0
121.0648	3306.8
121.10122	11200.4
123.08044	17579.4
123.1169	4903.6
125.05943	4007.9
125.09615	92724.7
126.09937	2193.3
127.07561	2727.0
127.11193	1970.0
129.06992	5576.9
131.08565	10343.6
133.06499	3152.4
133.10133	9903.6
135.08037	7134.2
135.11682	5282.2
137.09599	9777.6
138.35585	1708.9
139.07536	8692.4
139.11189	9795.1
141.09106	21934.0
143.08569	11716.0
145.10124	16202.5
147.11696	7036.8
149.05933	1787.2
149.09624	14780.1
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151.11174	9453.7
153.05476	5387.9
153.09102	7739.7
155.08571	3003.9
155.10648	3312.4
157.10124	20869.1
158.10432	2181.0
159.08047	4129.2
159.11681	16872.0
161.06061	1662.5
161.09608	6402.3
161.13263	4415.8
162.48515	1944.0
163.07539	2315.6
163.11183	8885.7
165.09119	5346.8
165.12668	1766.5
167.07039	2577.2
167.08569	2307.6
167.10678	2345.2
169.10138	8287.0
171.11653	16317.3
172.09642	3179.1
173.09613	11171.8
173.13242	8141.2
174.09937	2071.3
175.0753	2909.2
175.11176	10490.9
177.09053	2865.3
177.12752	8738.6
179.08534	2094.1
179.10635	5117.3
181.08658	2049.3
181.10132	5230.8
181.12209	2759.3
183.10161	5194.7
183.11678	26126.4
185.08084	6853.2
185.13254	15472.6
187.11209	8706.8
187.14906	2741.2
189.09113	3123.6
189.12755	9577.5
191.10652	3068.7
191.14262	3950.4
193.08582	2581.2
193.10115	2121.2
193.12251	2255.3
194.10878	1968.7
195.11703	14439.0
195.13795	1748.3
196.12492	2969.9
197.08122	3053.7
197.09586	1864.1
197.13261	15739.9
199.11168	3444.1
199.14824	10397.4
201.12753	10512.8
203.10646	3989.9
203.14314	5667.9
205.12256	11266.2
207.10143	3557.8
207.11699	9011.4
207.13834	4501.6
209.09613	2270.4
209.13258	12004.4
211.11147	2978.1
211.14815	14650.4
213.12747	8118.2
213.16376	5302.1
214.13582	2871.5
215.14311	7376.9
217.08603	1870.8
217.12262	2299.4
217.15918	5407.5
219.10234	3278.2
219.1163	3559.8
219.1378	2759.7
221.11742	5136.2
221.13266	9585.8
223.11192	3501.7
223.14806	16438.9
225.12735	5336.1
225.16373	12188.7
227.09106	2613.0
227.10728	2339.9
227.14317	6161.2
227.17982	4316.6
229.12271	3118.0
229.15878	7112.2
231.11713	3246.6
231.13747	5159.8
231.17445	3499.8
233.1167	6383.6
233.13272	1900.6
233.15266	2249.9
235.1481	7433.4
235.16927	3390.0
236.15543	2570.0
237.12735	4224.6
237.14853	5484.1
237.16383	6206.1
238.14375	1977.3
239.1432	4941.4
239.1794	6137.9
241.15891	6787.4
243.17447	7349.3
245.13145	3412.0
245.15324	2261.6
247.14822	7204.5
249.11256	5319.8
249.12718	4057.7
249.16408	9187.0
251.12831	5404.4
251.14348	7032.3
251.17934	11352.1
251.34564	1744.4
252.18277	2160.3
253.1591	4417.7
253.19504	3450.4
255.17456	8305.2
257.19009	6161.7
259.14847	6130.9
261.16376	6308.1
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263.14316	4850.5
263.16479	1841.5
263.17947	6127.9
265.14536	2073.6
265.15866	7573.6
267.17426	4827.5
269.19009	5202.2
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273.16345	4362.5
273.18539	5266.0
275.1795	6420.9
275.20053	2829.8
277.15897	4703.3
277.19531	8609.1
278.16614	2231.7
279.16022	1907.4
279.17526	4858.9
280.1908	7190.7
280.71078	1752.8
281.13849	5287.1
281.19073	2906.5
283.1546	2973.1
283.16888	2487.0
283.20624	3325.2
287.17917	4790.2
287.20099	3316.9
289.15796	2476.1
289.19522	7467.5
291.17502	5914.6
291.21194	2743.1
293.15482	2352.7
293.19034	5088.5
295.1698	2464.1
295.20615	13143.6
297.18542	3047.7
299.17899	3469.8
301.15912	2575.3
301.19492	4052.1
303.17404	4026.4
305.19028	4705.9
309.18506	2196.6
309.22034	3537.6
313.17883	1892.8
313.19556	2506.4
315.1749	2892.2
317.18991	3198.6
317.22635	2916.0
319.16992	2062.6
319.20526	3340.7
321.22272	2336.0
322.181	1836.8
327.21176	2762.2
327.23196	5858.3
331.20499	2433.0
333.22363	3469.6
335.23776	1901.3
336.72729	1831.1
337.21677	2244.6
341.22778	2314.5
347.20132	2269.0
357.22061	2916.2
361.21552	2437.8
361.25269	2979.9
371.23688	3103.6
373.25183	2880.6
387.26813	3042.7
393.27905	5602.8
396.25125	2142.7
399.26828	3221.9
401.24759	2767.4
403.26331	3243.5
405.28003	1990.0
425.30511	4528.1
431.29352	3515.1
443.29376	3594.1
449.30502	2757.9
457.30823	3103.3
475.28787	2171.0
475.32123	7041.0
489.33658	2119.8
493.33154	2417.5
501.29932	3132.0
504.34973	2489.8
506.32697	2740.1
507.34637	6607.5
508.34799	2295.1
519.3092	4369.0
521.35657	2273.7
525.35364	2438.6
539.3717	3293.6
548.37732	3184.6
551.3349	4468.4
576.36896	9219.2
580.39929	4911.3
583.36395	4263.0
590.38348	5508.3
596.39441	2414.5
608.39569	17725.7
609.39667	6284.9
612.42468	2544.1
622.41199	3253.1
640.42139	32861.2
641.42627	11099.5
684.4082	12611.4
685.41321	4808.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004X6
PEPMASS=684.410231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 257.1412) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004X6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004X6
SCANS=4295
ADDUCT=[M+H]+
EXACTMASS=683.402931452786
FORMULA=N/A
SPLASH=splash10-0a4i-0952121000-cd6d163a6fd2a2002472
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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102.05504	26844.7
103.05428	3582.5
105.06995	33814.3
106.54562	2250.6
107.08559	56033.7
108.08904	2466.5
109.06491	22718.7
109.10133	21367.4
111.04395	4371.8
111.0805	32534.7
113.05981	2722.9
113.09616	209064.2
113.10202	4083.0
114.0994	9056.7
115.05422	4761.5
115.07536	4955.5
116.07072	17337.8
117.06989	10897.3
117.77917	2460.5
119.08564	34252.2
121.06483	8474.0
121.10123	37135.7
123.08053	54674.5
123.11697	17808.1
124.07539	2738.9
124.08392	3172.0
125.05974	8761.5
125.09621	223861.1
126.09944	8823.6
127.07528	3418.8
127.11169	2782.2
128.06197	10203.5
128.07054	4149.3
129.06987	9713.1
131.08559	36519.3
132.22661	2712.7
133.06488	3760.7
133.10126	30048.5
133.70366	2580.6
135.08058	22630.7
135.11696	10398.1
137.05988	4817.2
137.09621	28403.8
139.07529	16270.9
139.11185	19003.2
141.06984	3993.1
141.09105	38184.1
142.08669	3389.6
142.09427	3649.3
143.08571	31876.9
145.06483	26979.7
145.10126	43110.4
146.10468	2546.1
147.08049	10370.4
147.117	29934.5
148.1203	2917.2
149.05954	3058.3
149.09631	43030.2
149.13254	6038.7
151.07549	7617.9
151.11183	28839.3
153.05467	10855.5
153.09122	13487.0
155.07048	3773.9
155.08546	10711.4
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157.10139	50593.3
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158.10936	2930.4
159.08075	7887.6
159.117	35297.8
161.05986	3593.3
161.09616	22082.8
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163.07568	3278.5
163.11191	25339.0
165.0912	18566.2
165.12761	6763.0
167.07034	7378.3
167.08533	3614.4
167.10666	6753.8
169.10143	27667.6
169.1227	3550.9
170.08087	2700.9
171.08051	3730.8
171.11699	41330.7
172.09662	5165.8
172.11197	2498.3
173.09615	24951.2
173.13248	23030.0
175.07559	3563.7
175.11185	27575.3
176.10696	2595.3
177.09088	10156.6
177.12753	28439.6
179.1071	13458.5
179.14333	3008.8
180.09361	3706.8
181.08612	4943.2
181.10109	16535.2
181.12259	7780.7
182.10959	4428.5
183.10184	8282.4
183.11707	36129.9
183.14931	35005.9
184.12013	4623.5
185.08084	18863.9
185.09631	10574.3
185.13264	34657.9
187.07547	5984.8
187.11182	30513.4
187.1483	10336.2
189.09129	8958.7
189.1274	21358.4
189.60324	2770.4
191.10689	7560.9
191.1429	11988.2
192.13817	3294.2
193.08604	5325.6
193.10123	6784.9
193.12215	8596.9
194.10933	3260.9
195.1024	3973.9
195.11697	33801.8
195.13792	18550.8
196.12491	5097.3
197.09659	5559.0
197.11749	3525.1
197.13258	39382.0
199.09631	7755.1
199.11185	18076.1
199.14822	19730.7
201.09082	3642.3
201.12756	26926.5
201.16356	4489.6
203.10669	7235.7
203.11755	3680.2
203.14299	14768.8
205.12244	23942.8
207.10196	5627.2
207.11723	16873.1
207.13812	11790.9
208.03371	2495.5
208.12	2862.3
209.11719	3353.8
209.13268	29615.2
210.14078	3650.7
211.11169	7805.7
211.14714	28093.3
212.12004	2736.8
213.12755	24784.7
213.16353	15834.0
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215.14349	26723.6
217.0862	3324.8
217.12241	10806.8
217.15895	4817.4
218.15427	2881.0
219.10155	4437.1
219.11707	5007.8
219.13806	14904.5
220.12387	2566.8
221.11705	6538.1
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221.15332	3328.2
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223.11188	8903.5
223.13312	5217.6
223.14839	35633.3
224.15221	6665.1
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225.12769	18394.4
225.16423	28043.0
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227.10703	5641.8
227.14337	12322.5
227.17953	5826.9
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229.12234	6020.3
229.15921	17050.9
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233.13235	8492.0
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234.13998	3718.0
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237.14871	10068.6
237.16403	25885.0
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243.17455	10379.4
245.11081	8564.3
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245.6115	3140.4
247.14807	20829.6
248.15552	3489.0
249.11227	7227.9
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249.15041	3834.1
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269.15363	6801.5
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273.16394	10262.7
273.18469	5840.5
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275.14346	6681.8
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275.20071	3258.6
277.15848	12369.5
277.19513	14777.6
279.13846	3359.7
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280.19107	8356.2
281.13828	16053.4
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283.20566	8445.3
285.14899	4297.7
285.16385	6906.1
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287.16507	4113.3
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287.20013	5245.9
289.15866	7071.3
289.19513	11244.1
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293.15427	5457.9
293.18994	10032.5
295.15405	4367.1
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296.21054	4007.4
297.1853	8587.7
297.22241	6849.8
297.62738	23635.0
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301.21579	4858.7
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303.21051	6161.4
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315.211	8429.4
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317.22552	2885.9
318.19571	3959.3
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321.22144	4780.7
323.16437	4097.1
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327.21219	4811.5
327.23187	17388.9
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331.16895	3006.5
331.20593	9144.7
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333.18506	6089.3
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335.18381	5787.6
335.20206	4460.5
335.23663	4919.5
337.21707	9122.7
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343.2421	6084.8
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347.20175	6125.2
347.23697	5404.0
349.21658	6139.1
349.25238	7602.2
351.23196	3910.9
353.24936	2943.4
357.13553	3149.3
358.23691	2936.7
359.11407	3404.9
359.61371	5810.7
361.25296	9424.7
362.25864	3693.5
363.23206	8076.7
365.24799	6540.3
366.13974	37208.1
366.64227	14935.0
367.22592	3636.4
367.26477	3454.7
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622.40881	6852.3
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652.38489	9718.0
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684.41113	32748.3
684.52985	5680.6
684.75958	21363.3
685.25989	17812.3
685.41321	4939.2
693.22449	4816.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004X7
PEPMASS=685.134609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=38.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 257.8656) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004X7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004X7
SCANS=4296
ADDUCT=[M+H]+
EXACTMASS=684.12730922
FORMULA=N/A
SPLASH=splash10-000i-1325759332-92e5980bb4c00fbb3801
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004X8
PEPMASS=685.869888
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=40.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 258.6009) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004X8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004X8
SCANS=4297
ADDUCT=[M+H]+
EXACTMASS=684.86258793
FORMULA=N/A
SPLASH=splash10-000i-0553339210-36688178e730c1cce70b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1543.76904	13.0
1706.67822	21.0
1770.93054	12.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004X9
PEPMASS=689.421509
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 262.1525) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004X9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004X9
SCANS=4298
ADDUCT=[M+H]+
EXACTMASS=688.414208789063
FORMULA=N/A
SPLASH=splash10-0a7r-2920100000-7c98580f99e8f2dacc85
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
75.04545	1732.4
75.6254	1246.4
79.05478	22936.5
81.03448	2794.8
81.07041	52222.4
82.07448	2144.5
83.04974	12395.4
83.08607	38163.6
83.4127	1355.3
84.78155	1438.7
85.06609	13963.8
85.10262	7271.9
86.09758	2154.5
87.04449	16894.3
89.06013	62938.0
90.06428	1885.9
91.05475	16448.0
93.07127	44177.9
94.06688	1413.5
94.07384	1795.3
95.04951	17680.5
95.08592	62713.5
97.06625	22087.6
97.10155	47139.8
98.1059	2164.5
99.04456	10804.6
99.08101	14654.0
101.05499	2104.0
101.06122	6461.5
102.06901	7531.8
105.07143	27130.7
106.07418	2047.4
107.0507	7208.6
107.08585	82306.6
108.09022	6503.0
109.0651	25161.3
109.10144	66507.5
110.10537	2302.2
111.04543	3805.9
111.08064	25017.5
111.11818	6868.9
113.06075	3593.4
113.09718	3413.4
115.07654	3110.9
117.07094	3554.8
117.09243	8692.8
118.08763	9988.7
119.05014	2162.3
119.08569	31932.0
120.08989	1905.1
121.06499	18625.3
121.1013	48048.9
122.10532	2377.8
123.0451	2366.5
123.0806	23471.1
123.11845	23777.6
124.08368	2233.7
125.00116	2407.5
125.06086	6228.2
125.08785	3653.7
125.09613	69585.1
126.10135	7197.8
127.07709	10382.9
127.11178	18312.4
129.05594	3122.0
129.09244	2684.1
131.07135	3163.5
131.08722	15310.2
132.09059	1786.8
133.06566	3399.1
133.08594	38386.5
133.10283	36186.0
134.10596	2914.4
135.04494	3586.6
135.08037	25308.8
135.11688	28818.2
136.1218	2567.9
137.06122	3735.0
137.09608	15825.5
137.13249	30077.2
138.13718	2417.0
139.07709	28240.7
139.11226	11031.8
140.08092	2406.9
141.0928	10218.6
143.07231	2667.1
143.08733	7937.1
143.10832	10393.4
145.0657	1793.7
145.10107	30194.7
146.09554	2247.7
146.10628	2471.6
147.08252	11905.8
147.11671	30183.5
148.08583	1653.2
148.12131	2016.0
149.06085	1934.6
149.08546	3481.2
149.09613	31427.2
149.13234	19425.8
151.07532	12210.7
151.11374	18823.5
151.14949	1551.2
153.05656	1934.0
153.0909	23309.1
153.11797	1961.3
153.12927	9546.7
155.07231	2851.3
155.0876	1634.4
155.10915	3097.7
155.14496	22761.7
156.14835	1936.1
157.08801	10144.1
157.10326	17684.9
157.1237	2245.3
158.10783	1970.2
159.0825	9796.9
159.1044	4194.2
159.11897	24661.8
161.0612	3552.6
161.09836	17452.1
161.13222	17643.7
162.13754	1901.8
163.07733	10285.5
163.1115	24459.7
163.15033	11744.8
164.11693	2447.9
164.15453	1894.6
165.09094	15800.6
165.12933	10580.7
165.16556	1691.1
167.07158	3252.0
167.08672	1672.0
167.10889	19694.6
167.14432	1889.3
168.11024	2227.7
169.08873	4205.6
169.10361	10012.1
169.12399	2053.4
171.08224	2803.7
171.10336	8477.9
171.11919	14308.0
173.09854	13538.5
173.11943	9718.6
173.1349	16811.1
174.10091	1810.2
174.13768	1820.4
175.07512	10890.8
175.09857	15932.4
175.11406	17794.3
175.15067	8841.3
177.09105	11356.3
177.11415	12520.1
177.12958	11660.8
177.16537	2400.2
179.10878	7724.9
179.14474	2553.3
181.08728	2326.7
181.10222	2305.6
181.12411	2760.6
181.16005	5087.8
183.10295	5351.2
183.11922	10496.9
184.07312	47547.4
185.08313	2628.6
185.09877	10552.3
185.13498	8381.4
187.0773	3002.7
187.11438	20421.5
187.15036	7372.3
189.03885	1579.1
189.05728	2880.4
189.09415	8727.4
189.11458	48690.0
189.12924	12971.3
189.16615	2434.7
190.11812	2935.7
191.0731	1852.8
191.10696	12467.0
191.1431	14891.3
193.08806	1787.4
193.12479	9750.5
193.16154	1654.2
195.10324	2467.7
195.11984	6929.5
195.14034	1565.7
197.09869	6272.0
197.11935	2400.6
197.1353	9764.5
199.08035	1907.7
199.09779	2707.7
199.11259	12828.5
199.15053	3590.7
201.09354	7041.4
201.1301	10281.3
201.1664	5611.7
203.11041	7032.4
203.14421	4591.4
203.18146	5988.1
205.08783	1605.4
205.12239	16482.1
205.16078	2483.4
205.19688	1613.5
207.10245	3300.9
207.12122	3188.8
207.14078	9057.9
209.09982	2705.9
209.11902	5962.0
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209.15663	11020.3
211.11545	7133.5
211.15179	6197.7
213.09367	3085.1
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213.12947	19741.8
213.16667	7453.4
215.11002	6051.7
215.14627	10235.4
215.18211	6252.3
217.10715	2434.2
217.1259	6219.7
217.14413	3029.4
217.16272	2106.2
217.19711	2074.5
219.10321	2817.2
219.12167	2572.1
219.14149	6878.3
221.11792	2040.2
221.13701	6285.8
221.15727	2853.8
222.14096	3087.4
223.11469	6606.7
223.13358	4252.7
223.15137	6728.0
225.12961	7127.1
227.131	58577.3
227.15092	5102.6
227.18243	2357.0
227.20287	1785.3
228.13461	9832.7
229.1257	6222.6
229.16226	7791.6
230.12761	1996.6
231.10248	1954.5
231.14095	2910.1
231.177	6254.6
233.11702	2281.8
233.15619	3810.5
233.1925	5884.4
237.13025	8176.6
237.16666	2256.6
239.14355	15023.4
240.15015	1606.8
241.12518	3095.2
241.16353	6632.4
243.10434	1844.4
243.14047	5155.1
243.17642	3626.3
245.14191	11762.1
247.09843	3547.5
247.17244	3912.4
249.18866	2218.9
251.14597	6008.7
253.16289	2276.6
255.13954	2630.8
255.1785	1994.3
257.15338	31997.4
257.19406	2948.2
258.16165	7389.8
259.17239	3599.5
259.20932	2536.1
261.18912	8191.6
263.20651	2904.1
265.16168	2948.2
267.13974	2193.6
267.17639	2173.2
269.15601	2783.6
270.13498	1735.3
271.1366	1961.7
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273.18878	3641.0
274.15353	1614.7
275.16916	6399.6
275.2045	10723.2
277.19397	1958.8
277.22086	3605.0
283.17514	2684.0
291.16382	1651.3
291.19897	3373.1
293.15491	2046.9
293.21402	3250.7
295.173	3209.8
297.18845	2150.8
299.17136	2325.5
299.20416	2827.9
301.18637	1649.1
305.19525	7399.4
307.2103	2199.6
309.18829	2714.7
311.17142	3217.5
311.29358	14509.6
312.302	2774.5
315.23712	1935.9
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323.20517	3123.9
339.23337	2211.4
341.21494	2479.3
343.19446	2288.1
347.20609	6680.5
355.21902	6317.7
361.20673	10100.7
365.21469	2486.3
369.23572	3763.7
373.22784	2206.6
383.20871	2626.1
387.23871	3068.1
397.22473	2432.9
399.24609	2445.1
401.22156	1714.4
405.28168	3650.7
409.32016	2261.1
415.23965	3221.5
419.24762	2824.7
419.30292	11719.0
420.30203	1955.7
421.31433	2070.6
423.29755	8179.7
424.29913	2363.1
429.28189	1959.7
431.3009	3060.7
437.30661	15076.3
438.31314	3103.5
439.32684	2211.9
441.30389	2879.7
447.29477	16280.4
447.35443	26109.9
448.29962	8649.5
448.35895	6875.6
449.30566	12459.0
451.32544	5773.0
455.3241	7498.6
465.29868	39303.8
466.31223	13356.8
467.31281	14620.5
483.30991	33796.8
484.3147	14560.1
485.33279	9207.9
499.30844	2139.8
501.32904	7464.1
502.33826	1999.9
509.33139	4741.5
515.31458	1869.0
517.32117	2160.0
535.3125	2931.9
607.40479	2030.9
617.39453	2038.7
625.42151	3519.1
635.40253	3695.7
637.41528	7376.5
653.40063	16884.5
654.41614	6773.2
655.43005	9183.5
656.44379	1989.1
671.42627	3246.4
673.44775	1878.4
689.43445	22719.6
690.44678	14339.3
691.4137	22896.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XA
PEPMASS=690.347459
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 263.0785); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XA
SCANS=4299
ADDUCT=[M+H]+
EXACTMASS=689.340159307274
FORMULA=N/A
SPLASH=splash10-00p1-0951000000-e2a7f5b825029e2d3981
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05417	19362.8
103.43018	5183.2
104.03416	15588.0
104.07052	25122.8
105.03339	29902.2
105.04435	6092.6
105.06982	233904.9
106.07311	5778.3
107.04905	109167.7
107.08543	100325.0
108.05247	9843.1
109.02827	18666.1
109.06468	44261.6
109.10111	66996.6
110.05975	7698.4
111.04401	86456.0
112.22945	5178.6
113.02319	59060.1
113.05967	8533.8
115.05076	4856.3
115.05392	30929.6
115.98063	5199.3
116.07063	10034.3
117.06976	265350.9
118.07305	14080.4
119.04906	35691.5
119.08543	188598.2
121.02822	41462.0
121.06472	61271.6
121.10106	84482.2
123.04395	68741.2
123.0802	18354.3
123.11671	37678.1
125.02329	20221.5
125.05959	22022.0
127.03895	10477.8
128.06215	26522.1
128.07043	100822.1
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129.06973	251076.4
130.073	11724.7
130.07755	9708.4
131.04906	53485.8
131.0854	224114.6
131.58478	5821.7
132.08864	14143.1
133.0647	93726.2
133.10101	83736.9
134.1042	6126.3
135.04385	130751.0
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135.11667	75873.4
136.11996	5812.2
137.02312	10301.7
137.05954	70067.0
137.09596	11625.1
137.13226	19051.0
139.03883	422967.8
140.04219	17990.6
141.01773	7341.5
141.06969	135732.0
142.07306	6495.6
142.0779	7884.1
143.04915	9991.2
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144.08859	11523.6
145.06471	84993.2
145.10109	100179.0
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147.04391	49258.8
147.07979	43057.0
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147.11676	74660.8
148.04721	5721.5
149.0233	8798.4
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149.13249	80975.4
150.13618	6277.3
151.03891	66159.3
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153.05461	25515.0
153.06987	35332.1
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155.04892	7538.5
155.07054	11944.6
155.08546	151122.9
156.08907	6068.4
157.04958	40633.4
157.06476	61483.3
157.10118	109936.0
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159.04395	10682.5
159.08041	80430.0
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160.08366	7913.5
161.05965	53323.8
161.0961	35543.1
161.13242	193466.3
162.07602	109541.2
162.13585	18061.1
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163.03879	44588.9
163.07503	39528.0
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164.09167	20089.4
165.01778	6478.3
165.05446	89764.0
165.06955	41900.6
165.12741	23332.0
166.07767	7581.0
167.034	22942.5
167.07008	20021.0
167.08545	144631.0
168.08818	7321.3
168.90674	5350.9
169.06461	40253.9
169.10109	146950.5
171.04341	9905.6
171.08035	76875.4
171.1167	60469.0
173.0598	38210.9
173.09625	37750.7
173.13246	102986.3
175.03931	14360.1
175.0755	52476.9
175.11188	11559.3
175.14803	99177.6
176.15126	9072.6
177.0546	21854.4
177.09108	8197.2
177.12718	17081.0
178.07777	12754.3
179.03381	9065.8
179.07034	32753.7
179.08533	90440.4
181.04941	54066.8
181.06465	21337.4
181.0939	8230.9
181.10115	123220.3
183.065	6427.3
183.08038	91096.7
183.11673	74026.4
184.11952	6496.5
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185.09572	52414.6
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187.07516	43002.7
187.11153	15502.9
187.14793	127386.1
188.15135	10402.3
189.05444	22525.3
189.09084	40395.0
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191.07027	15346.9
191.08531	31345.8
192.09367	10155.2
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193.08627	7773.6
193.10086	88805.4
195.06581	9254.0
195.08026	56395.9
195.10847	6462.1
195.11661	72240.0
197.05954	11850.6
197.08125	9057.3
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199.03882	7643.3
199.05972	10504.5
199.07498	50340.8
199.11191	36947.6
199.14789	132200.1
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213.12741	24868.9
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448.25681	8497.8
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571.92065	6175.3
672.33368	6366.1
677.98315	5638.7
690.34833	17647.1
691.35327	6191.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XB
PEPMASS=694.3426
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 267.0736) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XB
SCANS=4300
ADDUCT=[M+H]+
EXACTMASS=693.3353002887781
FORMULA=N/A
SPLASH=splash10-002r-0961100000-aaf159d614caa496e2c8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05424	8948.7
104.03407	2786.9
105.03345	8067.4
105.06985	103715.3
106.07316	4856.8
107.0491	48037.3
107.08212	3812.4
107.08548	56470.1
108.05225	2494.2
109.02828	10765.6
109.06474	25710.1
109.10115	56974.9
111.04398	56970.0
111.08041	2490.6
113.02319	37244.8
113.05975	4642.6
115.03914	2668.0
115.05419	20109.2
116.06201	3454.5
117.03345	2397.6
117.06981	167615.6
118.07309	10433.0
119.04904	34623.5
119.08546	75393.5
120.08884	4336.6
121.02834	26515.9
121.06468	28505.9
121.10107	53190.4
122.10441	3702.1
123.00755	8773.6
123.04395	35069.7
123.08031	9315.8
123.11676	10908.3
124.04752	3357.6
125.02322	15100.0
125.05963	14554.9
127.03884	10409.8
128.06198	11049.4
128.07043	12123.0
129.06975	159876.6
130.07298	8936.9
130.07748	4645.2
131.04903	22103.2
131.08546	132619.7
132.08861	7417.1
133.06468	48630.3
133.10104	64814.0
134.06801	4403.0
134.10437	2713.6
135.04393	93941.2
135.08025	14293.1
135.11668	49553.4
136.04739	3620.0
137.02299	5120.5
137.05962	72677.4
137.09601	5283.5
139.03885	220106.0
140.04211	8684.7
141.01813	4358.5
141.05461	4890.8
141.06972	54413.2
142.07271	2461.1
142.07777	3159.2
143.08546	93850.4
144.08859	7233.7
145.02831	2639.8
145.06471	37880.8
145.10107	80445.9
146.08102	75049.5
146.10429	4176.4
147.04376	21488.8
147.08005	17583.3
147.08507	4044.1
147.1167	108606.3
148.11987	5431.3
149.02335	5282.8
149.05963	30759.1
149.09596	10465.6
149.13249	9893.1
151.03896	25089.6
151.07526	17211.3
151.11186	11688.5
153.0545	21014.9
153.06987	12167.6
154.0778	3577.0
155.03372	4117.7
155.0491	3271.6
155.07014	24090.9
155.08542	79265.7
156.07376	2515.4
156.08868	4729.4
157.0495	32635.6
157.06479	35976.5
157.10114	70382.5
158.10451	3080.2
159.04393	5580.8
159.08034	27865.0
159.11684	87677.1
160.12001	6262.8
161.05962	42815.4
161.09604	14603.6
161.12662	3701.1
161.13248	41074.3
162.07599	23499.9
162.13609	2841.2
163.03888	37489.8
163.07507	29933.0
163.11179	9730.4
164.0912	10811.4
165.05457	40739.3
165.0696	13661.3
165.0907	3500.8
165.12686	2520.1
166.05827	2580.8
167.03362	10121.3
167.07018	6547.4
167.08551	65451.9
168.08795	5281.2
169.06476	21238.8
169.08585	3721.9
169.10109	101654.5
170.10422	9147.2
171.06503	3767.4
171.08044	30914.7
171.11671	73852.2
172.1198	6433.0
173.05957	17634.5
173.09586	21319.2
173.13242	69091.5
173.14001	2637.6
174.13585	6132.9
175.03894	7398.2
175.07529	31613.6
175.11156	9883.9
175.14795	8914.4
177.0547	18674.9
177.09088	6885.3
177.12726	3006.0
179.07008	37184.5
179.08545	40619.0
181.04938	39230.3
181.06448	12694.6
181.10101	56741.6
183.06491	6869.6
183.08031	49707.6
183.11682	53077.9
185.05971	13739.2
185.09583	21601.3
185.13235	202955.7
186.13472	8626.9
186.14058	10810.4
187.07516	32608.0
187.11171	20692.4
187.14799	131795.1
188.15123	8617.7
189.05444	29251.1
189.09079	14624.2
189.1273	6039.7
189.16351	5404.2
191.03357	2902.1
191.07056	15787.7
191.08531	13286.4
191.1064	3871.4
193.04939	4053.0
193.1011	41837.7
194.10439	3643.6
195.06514	4328.6
195.08041	20415.8
195.11673	36759.3
197.04445	3068.8
197.05963	6232.9
197.0811	19793.0
197.09583	42464.9
197.13223	37712.4
198.09886	2718.4
199.06006	8055.6
199.07507	22558.1
199.11145	16697.9
199.1478	39829.2
201.05435	7312.9
201.09085	24193.8
201.1273	13658.2
201.16359	66167.5
202.13037	2581.8
202.16685	9228.2
203.07037	17492.9
203.08517	7098.5
203.10655	9705.7
203.14294	4321.7
204.09314	3838.4
205.04942	10224.8
205.08572	10306.2
205.10098	23748.8
205.12234	5777.1
206.10858	3621.3
207.06508	60060.5
207.07983	11037.0
207.11662	25552.4
208.06836	3621.2
209.05927	6222.0
209.08054	8651.7
209.09598	26912.1
209.13226	44512.1
210.13545	3872.3
211.07526	20321.7
211.11176	22556.1
211.14798	129558.7
212.1505	12545.4
213.05444	10640.9
213.07547	16619.4
213.09061	16628.0
213.12698	12993.0
213.16371	48148.7
214.16695	5588.0
215.07016	13529.7
215.10674	16802.3
215.14299	8065.7
215.17897	3373.7
216.09335	3850.0
217.08626	17094.8
217.1012	12189.1
217.12201	3819.1
218.10902	3790.7
219.06523	5465.1
219.08009	6419.2
219.10161	4667.1
219.11668	26177.2
221.08078	13083.0
221.09615	21549.7
221.13239	24040.4
223.0601	20551.7
223.07497	12214.1
223.11162	20458.6
223.14804	16750.4
224.08002	2979.9
224.15048	3231.3
225.07559	54704.4
225.09087	23070.3
225.12746	14372.9
225.16367	53432.9
226.0789	3053.9
226.09468	5111.5
226.13412	2398.2
227.07008	4882.9
227.10646	9725.3
227.14339	14595.5
227.17928	11300.8
229.08592	9133.9
229.10066	7109.0
229.12198	9396.3
229.15866	126316.4
230.16187	14590.6
231.06512	42980.0
231.07814	2929.0
231.08147	3073.6
231.10156	4934.6
231.1165	10044.6
231.17432	13941.8
232.06923	3623.7
233.08066	35794.2
233.09566	13058.0
233.13246	21752.8
234.08321	2349.9
235.07512	5223.3
235.09705	15463.9
235.11159	13420.5
235.14795	57799.9
236.15169	8353.4
237.07594	5822.4
237.09079	14735.9
237.12752	19104.3
237.16362	50015.4
238.16689	5466.1
239.09122	10783.1
239.10643	20102.6
239.14258	9643.9
239.17924	8829.3
241.04942	2619.1
241.06966	4068.3
241.08562	10136.0
241.09821	3642.9
241.12157	10825.2
241.15858	4342.1
242.10852	2401.3
243.06578	4716.5
243.08624	23540.9
243.10136	7907.6
243.1161	5454.4
243.13788	6850.1
243.1739	11751.2
245.08037	4565.9
245.09575	6181.0
245.13222	9360.9
245.15294	3313.2
247.05978	7524.8
247.07405	2563.9
247.09698	5190.1
247.11176	11764.2
247.14833	11967.7
249.07561	42545.6
249.09052	13421.5
249.12689	9339.0
249.16354	29019.4
250.07918	3522.7
250.16798	4099.0
251.09119	46139.4
251.10623	14365.1
251.14287	21850.4
251.17917	35989.6
252.09453	5805.4
252.18263	6285.3
253.08586	8331.7
253.12187	10178.3
253.15849	71793.4
253.19487	6369.8
254.16199	7529.7
255.1012	9448.0
255.1156	3329.4
255.1378	7708.4
255.17393	29980.2
256.17831	4592.0
257.08072	4123.1
257.09521	2979.0
257.13226	4091.1
257.15347	2829.9
259.06027	19853.1
259.09647	4266.4
259.11063	4975.5
259.1478	13715.8
260.15512	2475.7
261.07571	7019.7
261.09027	5166.7
261.11224	5527.9
261.12726	13422.9
261.1636	25430.8
262.16687	2440.5
263.09274	2700.5
263.10587	11612.6
263.14301	40353.1
263.17935	8611.1
264.14822	3805.7
264.18338	3250.0
265.07101	12203.0
265.08408	2837.3
265.1084	3328.6
265.12234	10386.9
265.15875	11968.2
267.086	9958.4
267.10144	10746.4
267.11588	2194.0
267.13776	6909.9
267.17447	11386.7
269.08063	2547.4
269.10132	11478.7
269.11627	5405.7
269.1535	31994.7
269.19003	8261.7
270.15753	3207.5
271.06018	5029.3
271.09622	7114.0
271.11081	4080.6
271.1691	194628.9
272.1727	25058.0
273.07614	4711.9
273.11206	3348.2
273.12689	8163.4
273.16327	8109.9
275.09219	3793.8
275.10574	10852.1
275.14294	8949.2
275.17911	20623.5
276.14716	3024.5
276.1843	3333.5
277.07053	80778.6
277.08405	3933.8
277.10727	3552.6
277.12198	7805.6
277.15851	31082.1
277.19473	11978.1
278.07391	8503.6
278.16422	3536.4
279.0867	5029.0
279.10214	7500.2
279.13837	12158.0
279.17426	64353.8
280.17752	4596.3
281.08014	4994.7
281.11719	5321.3
281.15353	101204.6
281.18875	5004.4
282.15646	12957.8
283.08081	4302.0
283.09619	4704.3
283.13284	3371.0
283.14703	3437.5
283.16876	8879.9
285.11166	4092.5
285.12619	3299.6
285.1629	10550.8
285.1857	4667.7
286.18756	3201.0
287.09091	5159.0
287.10645	5118.6
287.14322	8134.1
287.17978	7788.3
288.14951	2534.0
289.07001	6344.2
289.10645	6762.9
289.12207	6458.8
289.15839	11371.0
289.17825	2907.9
289.19461	4606.0
291.08664	4058.0
291.10165	7198.9
291.12128	2524.6
291.13754	6142.5
291.17398	11650.4
291.86261	2855.1
292.14279	2479.9
293.11716	5862.1
293.15338	8480.3
293.18954	23619.1
295.0813	41617.2
295.09653	3332.5
295.13266	4096.0
295.16907	29469.7
295.20563	8046.0
296.08408	5356.6
296.17548	4447.4
297.11279	4309.4
297.12857	2850.0
297.14792	5939.6
297.16614	3223.8
297.18466	34194.4
298.18723	3423.8
299.09097	5330.5
299.12778	3535.7
299.16394	27388.1
299.1788	4365.7
300.16724	4603.7
301.08829	2516.5
301.10611	4243.0
301.12192	3816.9
301.15829	7706.0
301.19437	8397.4
303.10086	4828.0
303.13748	5905.8
303.17422	26499.4
303.21054	3823.0
304.17886	3176.8
305.11716	5223.2
305.15332	21774.6
305.18976	7385.6
306.15726	4654.7
307.13266	4421.8
307.16895	19995.7
308.17285	3222.3
309.11127	5481.1
309.14795	3030.2
309.18472	6992.8
311.12631	3062.5
311.18091	4700.8
311.19989	6718.8
313.10666	3520.8
313.12265	3163.3
313.15878	6192.9
313.17856	5424.6
313.19525	4124.7
315.1214	2921.2
315.13852	5199.2
315.19421	2783.4
317.10107	5501.2
317.15317	4669.8
317.17337	5025.5
317.18927	11059.1
318.11987	2629.1
319.13235	3342.3
319.16898	16119.0
319.20523	7468.3
321.14783	4753.5
321.16669	4800.4
321.18472	52340.1
322.18723	4784.6
323.16379	16451.9
323.20016	6469.2
325.12433	2677.3
325.1611	4213.7
325.17944	11770.4
327.12198	3900.5
327.13922	3931.3
327.1738	4210.1
329.10165	4702.5
329.15378	4811.8
329.18994	7461.9
331.16891	16365.2
331.20581	2630.1
332.13657	2548.4
333.14838	4833.7
333.18433	8872.9
335.2005	4139.7
337.10629	7339.7
337.14261	3421.4
337.1788	13951.3
339.13943	3346.8
339.17566	2345.1
339.19495	37282.6
340.19858	6337.5
341.1748	5095.4
343.11652	3544.5
343.1709	3211.0
343.18964	6262.3
345.11279	3114.9
345.18509	12882.6
346.18869	4205.4
347.16354	6110.5
347.20062	15236.8
349.17874	21502.7
353.18854	3653.8
355.11801	11477.8
355.16977	4142.0
355.18893	14506.1
357.18567	3249.6
357.20587	16557.5
358.20947	3109.8
359.16385	2644.9
361.14319	5824.5
363.19577	13276.9
365.17459	6101.1
365.21106	5514.2
367.18896	30854.3
368.19305	6584.5
369.20462	2996.2
371.20041	7112.9
373.12692	9804.3
373.17883	9552.3
373.20093	17989.2
375.19604	10743.5
377.173	3680.0
379.15442	3406.2
381.20566	12727.9
382.21268	3732.4
383.18549	4775.3
385.21884	3962.0
387.19501	4299.9
389.21063	7464.0
391.13849	5110.2
391.18991	9441.2
392.19418	2767.7
393.2056	5250.0
395.20123	14923.2
397.2157	3817.4
399.14429	2864.4
405.16992	4610.7
407.22116	24872.8
408.22543	7372.3
409.20123	4250.8
413.21097	29627.3
414.21387	6159.8
415.19104	4955.1
415.22626	11441.5
416.23044	2976.9
417.20547	3931.2
423.19485	6941.0
425.23157	15179.4
431.22095	26135.8
432.22559	3707.8
433.20163	4484.6
433.23663	19801.4
435.21527	4454.4
441.20731	31774.9
442.2099	4016.0
449.2316	15765.1
450.39203	2555.2
451.21185	8317.9
451.24759	26272.9
452.21576	3179.6
452.25122	9332.1
459.21634	57127.0
460.21896	15223.7
469.22403	3557.8
469.25705	7498.8
477.22687	81191.6
478.22977	14151.7
479.30914	2457.0
489.45804	2935.6
495.23737	117338.7
496.24036	30227.5
513.24799	139186.7
514.25092	28555.0
531.25854	24622.7
532.26294	8470.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XC
PEPMASS=698.412284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 271.1433) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XC
SCANS=4301
ADDUCT=[M+H]+
EXACTMASS=697.404983695532
FORMULA=N/A
SPLASH=splash10-00m1-0932500000-d7bf79aa4f96967f9a07
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
79.05447	5764.4
81.03369	5673.6
81.07003	18893.9
83.04918	6019.7
85.02849	6331.3
89.33794	2635.6
91.05434	6506.5
93.06994	38672.2
95.049	14189.9
95.08553	55202.1
97.02855	2846.1
97.06497	5878.1
99.08056	12261.0
105.06997	64357.9
107.04962	4658.5
107.08547	59962.4
109.0283	3427.9
109.06465	14365.2
109.10136	46012.9
111.08053	14499.1
113.09602	22599.6
119.08546	43438.8
121.06503	3436.8
121.10126	39390.2
123.08059	27734.7
123.11684	11552.2
125.09631	27666.3
127.03922	4835.6
127.07503	4108.9
127.11171	15595.9
129.07036	3366.9
131.08572	20311.1
133.10095	28901.4
133.49315	2900.4
135.08044	69380.8
135.1172	14988.5
137.09628	13453.6
139.11139	4812.0
141.09103	101318.7
143.08546	16384.1
145.10127	87945.7
147.08003	6376.3
147.11681	250351.0
149.0963	69140.5
149.13239	6606.9
151.11205	6576.5
153.09105	5126.2
153.12746	6341.8
155.08694	3210.8
156.0936	6379.8
157.10158	30183.5
159.10175	35693.7
159.11691	59358.1
161.09644	25281.7
161.12056	4228.7
161.13261	46945.0
163.11194	27454.0
165.12811	6226.4
167.1069	36702.0
169.10101	13336.3
171.11696	77232.2
173.0966	33599.2
173.13216	26956.3
175.11182	67532.7
175.14735	5770.7
177.12735	18231.7
179.10643	17921.3
179.14296	12147.9
181.10121	12218.8
181.12186	3177.8
183.11647	19589.3
185.09543	4544.8
185.13269	21032.7
187.11185	54790.6
187.1478	12739.1
189.12741	267115.7
191.10646	10068.3
191.14333	10214.0
193.1028	5628.2
193.12184	10277.5
193.15823	5204.9
195.11662	13674.6
197.09491	3201.3
197.1324	28498.3
199.11186	25933.3
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355.22568	3143.3
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363.26541	4283.3
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377.28775	26578.6
379.22446	20404.9
387.26987	26222.8
393.27869	3626.3
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401.28494	6651.4
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419.29602	24894.4
421.27301	23886.4
423.28918	102180.1
429.27814	18908.6
437.30637	18374.9
439.28445	6152.3
441.29968	10709.8
447.29025	120044.1
447.34827	16819.7
453.30078	10745.3
455.31445	12076.3
465.30023	335579.8
483.3107	482865.4
501.32144	179277.4
501.39478	6746.8
506.12793	3029.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XD
PEPMASS=698.411998
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 271.143) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XD
SCANS=4302
ADDUCT=[M+H]+
EXACTMASS=697.404698086237
FORMULA=N/A
SPLASH=splash10-00m1-0931400000-52408b33574dcf576e80
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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119.08551	39233.1
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123.08041	20858.0
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143.08554	11517.4
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147.08025	3673.6
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149.09625	53130.4
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153.09177	9386.4
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159.11674	42547.0
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161.13289	30271.3
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169.10114	6334.3
170.24792	2886.7
171.11694	63019.8
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193.1013	6321.5
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195.11629	11709.8
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211.14835	15244.5
213.1273	20640.8
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215.10773	3957.5
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221.13258	41349.7
223.14882	27812.0
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227.14308	6524.3
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233.1328	3857.6
233.15294	5255.2
233.19145	2970.0
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237.12662	5118.4
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239.14323	12433.9
239.17973	6454.1
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255.1743	5688.8
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263.1427	3517.5
263.17941	58478.9
265.1582	16959.3
265.19366	5936.2
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277.19473	14136.4
279.17474	3709.1
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282.19769	5042.0
283.17026	4022.1
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295.20465	4060.2
299.20114	22232.8
301.19449	10903.0
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305.22394	8656.5
307.20435	13016.7
311.20044	3127.1
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319.2048	13547.3
323.2005	47788.1
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333.22144	10507.0
335.23749	3398.0
337.21576	13813.8
341.21072	15334.2
343.20355	3425.3
351.23169	18263.3
361.21677	4179.7
365.24945	4525.9
377.24399	4455.4
377.28458	17361.7
379.22702	18964.0
387.26837	13257.0
397.23746	58589.6
401.28268	4777.1
405.27933	80308.7
419.29428	16537.5
421.27322	14138.2
423.28992	66519.0
429.28043	18882.1
437.30557	6362.3
439.28314	3921.9
441.30188	4590.7
447.28903	61307.8
447.34396	8791.6
453.29706	5357.2
465.29993	193181.9
483.31055	312730.4
501.32098	113976.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XE
PEPMASS=701.426517
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 274.1575) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XE
SCANS=4303
ADDUCT=[M+H]+
EXACTMASS=700.419217339276
FORMULA=N/A
SPLASH=splash10-05fr-0941000000-e492aff565488a5928a8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.05289	21764.7
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111.04419	85121.5
111.08052	233891.7
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119.0857	520332.1
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122.10906	13639.4
123.04406	81344.0
123.08061	185972.0
123.11694	647853.8
124.08409	18590.9
125.05988	215450.0
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130.07785	16959.5
131.04909	75899.5
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133.0649	427467.7
133.10129	427413.1
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135.11693	266778.8
136.12041	17891.6
137.05981	46580.9
137.09618	206633.1
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157.0862	39600.5
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161.13275	174832.2
162.0997	20495.5
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171.11694	276045.3
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173.09637	276182.2
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174.13594	31316.1
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177.12761	67992.7
178.07796	16838.2
179.08562	120947.5
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183.10191	49780.2
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184.1205	19526.7
185.08821	16893.9
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457.23804	116220.3
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493.25912	151039.6
511.2688	37017.8
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629.3844	836119.7
630.38782	194801.6
647.39526	323108.8
648.39941	88125.7
665.40582	55297.3
END IONS

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COLLISION_ENERGY=N/A
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SEQ=*..*
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DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
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ADDUCT=[M+H]+
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FORMULA=N/A
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MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XG
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
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FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 275.1529); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XG
SCANS=4305
ADDUCT=[M+H]+
EXACTMASS=701.414552980495
FORMULA=N/A
SPLASH=splash10-08i1-0951000000-46d1cfc212cacb610c08
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05981	26955.1
102.0551	50150.9
103.05428	3563.8
103.62655	2065.9
104.85882	2176.1
105.07005	52840.2
105.07333	4489.9
106.07333	2270.4
107.04928	3901.8
107.08564	61110.0
108.04453	2887.3
108.08112	2197.3
108.08884	2373.1
109.06493	40557.9
109.10132	40613.8
111.04432	6211.8
111.08057	41985.8
112.076	2354.0
113.05985	9820.5
113.09621	303256.2
114.0996	9810.5
115.05452	4367.4
115.07549	6326.0
116.07066	23267.0
117.07001	17810.4
119.04961	2529.6
119.08569	65140.5
120.06577	4027.3
120.08927	3159.2
121.0649	14097.3
121.1013	50377.4
122.07255	2642.7
122.10471	2925.8
123.04388	2377.4
123.08055	83951.6
123.11684	21939.7
124.084	2697.5
125.05975	16605.6
125.09623	164224.9
126.0996	8416.6
127.07549	7321.5
127.11203	4628.8
128.06215	5532.6
128.07071	3926.3
129.05472	2912.0
129.06995	12624.8
131.08568	46247.9
132.08925	2392.1
132.82909	2011.9
133.06483	7714.9
133.1013	69808.9
134.1046	7913.2
135.08054	40954.5
135.11702	27858.8
137.05969	3935.8
137.09627	58701.6
138.09921	3177.8
138.10406	4049.6
139.07552	38117.1
139.11191	28268.3
141.07027	7165.8
141.0854	3484.1
141.09113	121305.2
142.07788	4203.3
142.0865	4612.0
142.09467	7371.2
143.07043	4175.9
143.08572	37154.3
143.10681	3523.3
145.065	3525.7
145.10135	125473.1
146.08142	7043.1
146.10489	8517.3
147.07564	2170.4
147.08031	11008.1
147.11699	48608.0
147.12285	2733.7
149.06004	6693.4
149.09634	66330.3
149.13283	6259.2
150.09981	2442.2
151.07568	16951.0
151.11198	42238.8
152.11494	2684.1
153.05486	12470.9
153.09119	23445.7
153.12747	4658.7
155.07048	3191.3
155.08566	16604.6
155.10669	11180.9
156.09375	3323.5
157.10141	70920.3
157.12288	3195.1
158.08179	3220.9
158.10469	5547.7
159.08069	14024.3
159.1171	70263.0
160.12044	2565.2
161.06	6312.4
161.09621	37999.8
161.13263	19754.6
163.07549	6226.6
163.11194	48428.5
163.14836	2589.8
165.07025	3038.9
165.0912	19533.4
165.12782	9611.0
167.07051	14744.1
167.08569	4322.5
167.10689	18131.9
168.09378	3923.7
169.08603	7472.7
169.10129	45549.7
169.12253	4748.1
171.08101	3062.6
171.11703	55376.0
172.08949	3844.6
172.09697	11801.3
172.10327	2303.9
173.09636	32160.2
173.13266	29099.6
174.09906	2665.8
175.07539	6404.3
175.11191	40298.3
175.14857	3360.6
177.0912	15048.4
177.12758	65546.3
178.12297	5233.4
178.13087	4531.4
179.07028	4104.2
179.10678	24852.6
179.14323	8043.2
181.08612	13474.2
181.10143	21825.1
181.1226	14417.1
182.10974	3818.6
182.19955	2563.8
183.10199	17145.1
183.11703	70585.8
185.08087	17869.9
185.09645	7172.4
185.13274	59570.4
186.10413	3675.0
186.13623	3920.8
187.11198	40425.0
187.14859	17013.0
189.09135	11332.8
189.12764	29368.3
189.16364	2471.1
190.12276	2774.2
190.13097	2525.6
191.10693	23798.8
191.14301	12113.8
193.08624	9189.6
193.10143	10742.5
193.12253	13087.1
194.10983	3511.7
194.11813	2576.5
195.06523	3079.6
195.1021	6217.7
195.11705	42239.7
195.13803	40842.7
196.12466	6587.3
197.08115	9565.3
197.09619	4296.4
197.11749	8635.6
197.13269	79651.6
198.13597	5531.5
199.09679	8185.7
199.11203	16005.6
199.14833	38937.2
201.09106	5251.4
201.1275	39928.6
201.16406	7588.9
203.10672	12076.5
203.14316	14052.3
205.0862	5256.0
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205.15939	3295.8
206.11755	4437.0
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207.10197	14999.8
207.11674	22350.4
207.13826	36775.1
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208.14212	5630.3
209.08147	3661.2
209.09671	4265.4
209.11751	7852.1
209.1328	48703.8
209.15431	5592.0
210.1402	4109.8
211.09674	3947.0
211.11226	12338.0
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213.12758	30117.7
213.16411	28445.7
214.16818	2602.7
215.10733	8618.9
215.14349	31666.6
215.17972	29491.0
216.14706	2830.5
217.08611	6454.2
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219.11723	8662.5
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221.15396	9204.9
222.13954	2262.8
223.09714	6765.6
223.11218	9442.1
223.13322	9224.8
223.14845	51005.7
225.07666	10629.9
225.12766	20473.3
225.15259	2658.5
225.16406	67135.4
226.16803	6826.4
227.10693	5329.2
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227.18002	11068.7
229.12274	14105.6
229.15912	18413.9
231.10234	3925.6
231.11684	5160.8
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233.11774	11466.1
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233.15408	8583.1
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235.09697	8673.2
235.11194	3711.0
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235.14857	27459.4
235.16898	5223.1
236.15596	4163.5
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237.12799	15894.2
237.14896	64190.5
237.16405	31252.8
238.14282	10490.8
238.15439	3510.9
238.1701	2912.7
239.14355	27083.7
239.16447	11704.2
239.17955	17140.1
241.10956	2919.8
241.12303	2796.5
241.15895	24134.6
241.19572	3641.4
243.1387	9512.0
243.17462	26685.3
245.11896	3270.0
245.13289	11573.4
245.15318	4803.3
245.19069	5144.1
246.13985	4924.8
247.13541	4027.2
247.14856	26990.9
247.20642	2787.4
248.15536	3548.2
249.11385	11404.8
249.1259	10531.7
249.16403	25040.6
250.16953	2762.7
251.12825	32881.6
251.14354	19559.6
251.17982	44605.9
252.1503	2894.8
252.18349	3621.7
253.12306	2673.5
253.15907	22681.8
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255.13879	9890.6
255.17462	17375.3
257.13336	4701.0
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258.1398	5300.2
259.13593	2217.4
259.14825	11280.7
259.16971	2461.0
260.15262	3332.6
261.12769	4716.6
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261.18552	5440.1
262.17023	3409.4
263.12943	4382.1
263.14386	14098.2
263.16583	2824.2
263.18039	10418.6
265.1077	3179.3
265.15866	21631.3
265.19583	9051.5
266.16309	3779.7
267.12289	8316.2
267.1376	5189.7
267.1749	17183.9
267.21106	5455.4
269.15439	8962.2
269.19028	26998.5
270.19446	2543.5
271.14813	3377.5
271.17001	9215.0
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272.15509	3662.2
273.12787	2574.3
273.16357	14948.4
273.18582	7861.3
274.17084	3635.8
275.14319	2995.4
275.17953	13118.3
275.20126	9419.6
276.18652	2741.3
277.14423	3363.7
277.15854	19994.4
277.19507	14306.6
278.17645	3701.9
279.16013	3702.0
279.17407	21471.5
279.21115	12253.3
280.19113	31632.3
281.13882	8403.2
281.15448	10708.7
281.19122	13057.3
283.15369	13039.4
283.17017	6014.3
283.20566	14780.2
284.15582	3301.2
285.14905	3269.3
285.16428	5724.1
285.18591	6498.2
285.2222	5490.5
287.17987	16210.8
287.20105	4463.4
288.18497	3704.8
289.15884	7006.7
289.19501	14574.6
290.20129	3715.5
291.17557	18119.7
291.19122	2704.2
291.21042	10486.5
292.18024	2128.3
293.15509	5833.2
293.18997	15289.5
293.22754	6236.6
294.19522	4431.6
295.15463	2591.5
295.16998	10810.7
295.2059	20375.6
296.21075	4117.5
297.16458	4394.2
297.18539	14591.6
297.22128	14179.8
299.16492	3510.8
299.18002	8224.8
299.20148	3459.8
301.15884	5733.2
301.19528	12542.0
301.21643	9687.8
302.21988	3328.2
303.15982	2837.6
303.17538	9157.7
303.2113	6194.3
305.17548	2828.0
305.19009	14299.8
305.22604	3914.1
306.17117	6198.0
307.17136	5378.8
307.20538	11253.8
308.18661	13709.8
309.14969	2749.9
309.186	9771.0
309.22131	10808.2
311.18225	4396.6
311.20132	13256.0
311.23798	4551.1
313.17963	2839.5
313.19543	8677.3
313.21497	4133.4
315.17462	7039.6
315.21155	9757.1
317.19052	10274.1
317.22693	9306.0
319.16956	5214.4
319.20639	13291.5
320.21161	3312.6
321.1861	4869.2
321.22144	8637.6
323.2027	6210.0
323.23718	5423.6
325.19675	4454.5
325.216	4892.0
327.21249	5501.3
327.23303	14839.2
327.63306	2274.8
329.19077	7011.4
329.20999	4503.3
329.22791	4972.8
329.24625	3390.9
331.20618	10936.8
332.21088	2783.5
333.18579	7282.2
333.22098	13840.1
335.16577	2653.0
335.20108	6040.5
335.23697	5829.5
337.21674	7425.2
338.19644	4261.9
339.23193	4336.8
340.21289	7576.0
341.19211	3011.4
341.24768	2595.6
342.23431	2908.0
343.20847	3658.0
343.24295	6627.2
345.22223	5917.2
347.202	7544.8
347.23792	8735.9
349.21741	5714.6
349.25323	7237.2
351.19595	2568.8
351.23254	9405.9
352.17587	3747.8
353.22888	3757.7
357.22382	4252.2
359.20264	3470.8
359.23856	4425.7
361.2171	4557.7
361.25333	11478.6
363.23227	7172.0
365.21185	4461.2
365.24847	9996.9
367.22678	5186.7
367.26291	4612.0
369.22354	3693.9
371.23685	6388.0
373.21628	3075.3
373.2532	8827.5
374.25873	5625.5
375.26865	7420.8
379.22708	2933.0
379.26349	5929.4
381.27948	4701.1
384.20151	3204.3
385.25388	4165.8
387.26953	3957.9
389.24744	3596.8
391.26425	9291.9
393.20609	2495.4
393.27933	14241.7
394.28378	3173.0
395.25912	3426.6
399.26898	9581.2
399.29156	2534.3
400.19751	3521.2
401.24875	4213.1
403.26355	4397.6
404.2417	2854.8
405.27982	7101.7
406.28699	5241.1
411.29059	3805.5
413.28461	3681.4
417.2793	8137.3
419.29611	4470.8
421.27493	4120.1
423.28992	2775.2
425.28165	3132.0
425.30658	8404.9
431.267	2436.0
431.29559	8805.1
432.30035	4245.4
433.27615	4638.6
435.29071	3354.8
438.31235	3085.3
443.29514	9857.7
445.27469	3359.4
446.30707	5444.4
447.28922	2696.3
449.30527	8798.1
450.30951	2533.8
457.31168	9165.0
461.30511	8437.0
463.32037	10857.3
464.32269	3700.8
473.30545	3421.6
475.2887	5027.5
475.32077	30654.7
476.323	5398.5
477.30112	3630.8
478.3334	6884.3
481.33237	4740.1
489.33685	7339.9
491.3175	6135.6
493.33118	11004.9
494.33142	3460.9
496.34277	3171.4
501.29999	4381.4
505.29572	2799.0
506.33072	2906.1
507.31006	5981.0
507.34802	18935.7
508.34796	3058.3
509.32477	3047.8
519.30945	3595.9
525.35791	11431.8
532.34283	4076.3
538.35388	5307.7
539.37494	15298.1
540.3764	5484.6
548.37415	12600.3
550.35309	3476.0
551.33868	4302.8
558.35712	2700.9
564.36987	3584.8
566.38446	3116.3
576.36957	16169.5
580.40167	7933.8
581.4024	3571.7
582.37933	4740.4
583.36469	2892.2
590.38464	9569.3
593.38849	3331.0
594.38037	6942.1
596.39667	4343.3
598.41254	10062.1
599.4129	3588.9
608.26825	2905.0
608.35449	3570.5
608.39612	37361.1
609.39917	9630.5
614.40546	3247.1
622.41016	9111.8
626.40686	13472.7
630.43677	3286.2
640.42218	42613.2
641.42548	10169.7
658.43201	24619.7
659.43707	8038.1
684.41144	6731.0
702.42682	4808.6
702.55164	6225.2
703.42761	3893.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XH
PEPMASS=706.416727
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 279.1477) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XH
SCANS=4306
ADDUCT=[M+H]+
EXACTMASS=705.40942714256
FORMULA=N/A
SPLASH=splash10-052b-0951110000-3bdc3922dc8908e4a9c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
104.07068	5721.3
105.07004	30463.8
107.04913	8738.3
107.08557	21220.3
109.06492	26963.5
109.1013	12870.4
111.04413	4925.4
111.08056	3439.2
113.05981	14657.2
117.06989	24089.5
118.07336	3009.4
119.04928	2841.8
119.08567	26094.7
120.08908	3061.5
121.0649	9107.0
121.10117	14284.1
123.04403	6786.8
123.08054	9599.7
123.11688	7752.6
124.08715	1942.4
125.05972	2558.2
127.03893	3571.9
127.07545	9277.3
128.07056	16138.0
129.05472	9661.2
129.06992	17044.5
130.07335	3503.9
131.04919	4924.7
131.08115	3264.2
131.08565	36589.5
132.08893	6223.6
133.0649	7266.6
133.10129	24210.5
134.1046	2667.6
135.08055	6620.7
135.11694	12140.4
137.0598	5835.9
137.0961	6285.4
137.13269	2529.9
139.03877	4832.6
141.05478	13857.7
141.06999	9684.1
143.08578	25198.4
144.08907	2197.6
145.06491	6487.9
145.10124	32370.1
146.0813	107574.7
146.10443	5263.3
147.08012	12039.2
147.11691	19866.9
149.09633	10651.5
149.13257	7588.5
151.07564	12989.6
151.11205	8834.3
153.0701	2023.0
155.08557	16771.1
156.08879	2524.3
157.06509	3710.1
157.10135	28842.4
158.10429	4446.9
159.0806	7853.8
159.11702	24324.5
159.43626	2075.5
160.12029	1985.2
160.31403	1916.4
161.05968	2611.0
161.09613	7502.7
161.13272	24126.6
162.61208	1907.5
163.07529	4401.2
163.11165	5193.7
164.0919	14411.2
165.05473	6272.1
165.07013	3059.4
165.09109	5517.6
167.08588	10261.5
167.66313	2015.5
169.08591	7807.9
169.10136	18793.6
171.08018	3725.9
171.11691	16583.4
171.36282	1816.2
173.09631	12121.8
173.1326	17963.2
174.13594	6232.0
175.07518	3359.3
175.11177	7681.9
175.14813	3012.7
176.11508	1968.5
177.05466	6366.4
177.09103	11698.7
177.12715	3006.5
179.07039	7433.7
179.08575	5433.4
179.10651	3477.6
181.08591	7223.0
181.1013	18054.6
182.10402	3327.3
183.08023	4935.4
183.10153	4977.3
183.11694	30851.6
184.12029	5351.8
185.09593	5009.4
185.13246	15538.2
187.07573	2133.8
187.11177	8254.6
187.14807	8441.2
189.09169	4029.4
189.12738	5296.0
191.10698	9393.1
193.08646	12454.7
193.10136	8113.0
193.12253	3221.7
195.10167	11308.0
195.11696	13542.1
197.08124	14174.0
197.09608	2952.5
197.13251	25172.2
199.07565	2148.8
199.11183	9329.8
199.1483	9476.6
201.12767	14731.8
201.16379	13304.7
203.10684	3390.7
203.14307	4471.2
205.08646	2665.0
205.10085	2630.4
205.12259	4169.0
207.11711	13380.4
207.138	3170.0
208.12025	3087.7
209.09612	5465.2
209.11748	2894.2
209.1328	18018.2
210.13606	2807.8
211.05325	2053.1
211.07484	2150.8
211.09662	6291.9
211.11159	8753.0
211.1485	13055.1
211.15706	2697.7
213.12761	6593.8
213.16348	6968.5
214.49728	1796.1
215.1068	3142.9
215.14307	4118.7
216.10957	2169.6
217.10129	2431.0
217.12254	5418.8
219.10159	6346.0
219.11693	5360.8
221.09669	2317.8
221.13284	12830.1
223.09654	3939.7
223.11185	6333.2
223.14864	14970.2
224.15065	1988.7
225.12769	10143.1
225.16417	8656.5
226.1308	2695.7
227.10667	4993.5
227.1431	8374.1
227.1797	5509.5
229.12242	3021.7
231.11664	3543.2
231.13811	3471.3
233.13271	8385.3
235.09714	2969.4
235.1118	4909.4
235.14815	10764.5
237.1134	2813.8
237.12769	4032.1
237.1642	12234.6
239.10699	2797.6
239.14319	6986.1
239.17955	5077.4
241.12328	2914.6
241.1586	4146.2
241.1949	2932.7
243.11719	2553.8
243.13786	9862.7
244.14131	3548.7
245.11856	2935.2
245.13257	6520.4
245.15416	2769.3
247.14801	3820.4
249.12813	3687.6
249.16438	5103.5
251.1071	2661.1
251.1432	10640.8
251.17972	18688.2
252.14641	2278.1
252.18253	3230.6
253.12248	8307.6
253.15906	4398.4
253.1951	23961.9
254.12549	2761.1
254.19876	3162.4
255.13867	3069.2
255.17424	5588.4
257.13245	2666.7
257.15421	3933.3
259.14798	5297.6
261.16388	9390.2
263.12851	3727.3
263.14304	4467.5
263.17908	7830.9
265.15891	4966.0
265.19577	10996.8
267.13812	4790.6
267.17526	3035.6
267.21091	28084.5
268.21494	5590.0
269.11649	2910.2
269.15433	3414.9
269.1904	7536.3
271.13345	4257.1
273.12689	2911.9
273.16364	3271.2
275.14346	3090.1
275.17938	5259.5
276.18585	2484.8
277.15881	4120.4
277.1955	9267.0
279.13843	4415.8
279.17447	10034.1
280.17847	2234.1
281.13828	2283.8
281.15399	4896.7
281.19025	6790.7
281.22702	2406.4
283.14795	2788.6
285.08743	2187.6
285.16483	2729.0
285.22101	2049.9
286.16855	2215.2
287.12842	2185.0
287.14343	3544.3
287.17957	2769.5
289.14337	5901.5
289.1586	3078.1
289.19577	3443.2
291.15988	2717.9
291.17426	4054.8
291.21039	2458.1
293.15411	3258.3
293.18982	3930.4
295.1326	3609.7
295.20575	10769.9
296.20908	2450.1
297.14877	3419.7
297.18494	2135.5
297.22031	2365.9
299.17856	3642.3
301.15906	3906.6
301.19498	5026.2
303.17511	4698.9
305.15427	2321.0
305.18948	2549.3
307.15344	5574.0
307.16965	4546.4
307.20557	2799.4
307.41714	1902.6
309.16586	2247.1
309.18399	2509.4
309.22171	12745.9
310.7616	2067.9
311.20026	3777.3
311.23694	2278.5
313.19901	2873.7
313.21533	13204.8
315.17523	3397.3
315.21155	3115.9
317.1904	4014.5
319.16934	3897.7
319.20569	2713.2
321.18512	5255.6
321.22113	2333.7
323.16461	2522.7
325.17926	2790.7
327.23212	26219.6
328.23538	5028.3
329.19098	2587.9
329.22662	5076.7
331.16968	5059.1
333.13336	3124.8
333.22189	5334.0
336.35046	1903.6
343.17148	2066.4
343.20709	2477.1
347.20068	8915.8
347.23709	5811.9
348.20383	4476.0
349.18048	4987.1
350.18359	3381.3
351.23175	4145.4
353.21109	2358.2
357.22278	2475.7
359.18594	2090.3
363.19666	4360.9
365.21115	6133.7
365.24741	8138.0
366.21417	4728.6
366.25269	2651.5
367.19046	5064.3
368.19351	2750.4
373.21768	2578.5
375.23367	2476.0
383.2215	2899.9
383.25912	2647.9
384.22577	2727.4
385.20059	4180.8
389.24936	2524.8
391.26303	2675.0
403.21167	2470.6
405.27872	2187.4
407.2222	3182.4
409.27368	2739.9
419.2211	4565.1
425.23288	2351.2
442.24588	3518.6
443.2601	3011.7
443.29575	3425.8
449.26917	4216.6
450.27261	3008.3
453.27747	5534.0
459.25461	3878.9
460.25491	2561.5
461.27032	3087.1
461.30637	2187.7
463.28445	2381.7
463.31815	4832.6
467.27795	2580.8
469.23727	4983.3
470.24017	3745.8
471.29031	9885.1
472.29346	2831.6
480.28149	2747.6
487.24698	8836.5
488.25174	10805.4
489.30017	29980.7
490.30341	6218.6
505.26025	15574.9
506.26251	9611.5
507.31067	79163.0
507.34866	4311.4
508.31393	18955.9
523.26953	15736.4
524.27338	12351.1
525.28058	4155.9
525.32117	46320.1
526.32385	11711.3
541.28021	3720.1
542.2804	2478.4
543.33069	8250.5
649.22821	2187.7
670.39331	2693.0
688.40698	2388.9
706.41687	15230.2
707.41779	5467.0
715.65741	2196.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XI
PEPMASS=706.452065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 279.1831; sirius atomic difference: 18C, 21H, 3N) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XI
SCANS=4307
ADDUCT=[M+H]+
EXACTMASS=705.444765259513
FORMULA=N/A
SPLASH=splash10-0a4j-2930000000-fd490bce009a218a70f6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
52.25819	1218.3
55.01839	2123.0
55.05475	16116.8
57.034	3779.1
57.07037	14760.7
57.84566	1359.3
58.45906	1326.5
59.04961	9671.1
66.23437	1288.5
67.05463	14590.1
69.03381	7458.7
69.07021	15371.5
71.04947	10462.5
71.08593	10198.6
72.94357	1359.1
73.02873	5280.9
73.06519	3845.5
74.09671	1754.9
79.05447	13800.3
79.21471	1348.6
81.03353	1605.2
81.07008	36680.6
81.07233	2882.1
82.0703	1574.3
83.04939	8476.5
83.08571	19809.7
85.065	11101.3
85.10145	2873.7
87.04418	14319.1
89.05984	23539.6
91.05425	9739.3
91.45386	1347.6
92.69748	1481.6
93.07002	24499.7
95.04926	9245.3
95.08563	50588.6
96.0888	1702.2
97.06499	13002.5
97.10134	22772.6
99.04419	7828.6
99.08056	5585.9
101.05989	6443.3
102.06771	2822.1
105.03371	84512.6
105.07008	16890.7
105.35539	1541.0
107.04933	4173.3
107.0857	56434.1
108.08887	3636.9
109.06503	13329.9
109.10144	35127.4
110.10471	2966.4
111.04422	2785.4
111.08061	13430.0
111.117	5215.6
113.05982	3158.0
113.09637	3241.5
117.07005	3146.2
117.0911	1928.1
119.04945	1747.4
119.08582	22527.5
120.08917	3807.7
121.0288	9054.2
121.0651	13526.4
121.10151	33525.9
122.10472	2467.2
123.08073	18164.4
123.11712	18746.3
124.02332	1382.2
124.08377	2059.8
124.1205	2867.2
125.06001	6419.2
125.09641	30158.3
126.09982	2397.2
126.93466	1385.3
127.07578	7077.1
127.11203	14197.5
128.92465	1487.2
129.06987	1943.7
129.09105	1596.6
131.0708	2762.7
131.08586	11240.5
133.06523	3671.6
133.08635	13241.8
133.10149	27382.6
134.08958	1893.5
134.1046	1891.8
134.29916	1632.7
135.04401	1921.6
135.0808	17710.9
135.11717	19879.3
136.08429	2334.5
137.06009	4688.5
137.09665	11095.5
137.13292	22366.5
138.13651	2465.9
139.07565	15153.4
139.11208	5740.8
141.09148	6428.2
143.08604	4982.1
143.1071	6223.5
145.06502	1885.4
145.10143	22861.0
146.10472	2157.4
147.08075	9773.3
147.1171	21836.8
148.12045	2488.3
149.05997	45000.2
149.09636	25031.3
149.13277	22492.8
150.06305	1853.9
150.13603	2412.8
151.07553	10326.9
151.11201	15822.5
151.14853	3633.3
152.11551	2437.5
153.09129	9693.5
153.12758	6909.2
154.13084	1700.9
155.08554	2422.6
155.10695	5434.6
155.14333	11036.6
156.14679	1905.1
157.065	2659.9
157.08607	6013.5
157.10133	14897.2
159.08046	7220.3
159.11703	19655.1
161.05957	1760.7
161.09621	10140.4
161.13266	14644.5
163.0755	75156.5
163.11177	15047.6
163.14798	4194.7
165.05489	6570.3
165.09135	10660.0
165.12732	7674.3
165.16386	1813.4
166.09518	2485.0
167.07066	3589.1
167.10693	19449.6
169.08594	3946.7
169.10138	5962.0
169.12248	2717.4
170.10472	1824.8
171.08073	2575.1
171.10188	7889.9
171.1171	13431.1
171.13834	6202.2
172.12039	2208.0
173.09647	9549.7
173.13281	16842.6
174.13615	2818.3
175.07579	3590.9
175.09665	4434.9
175.11218	15315.2
175.14825	8491.8
176.11543	2371.7
176.15199	1823.2
177.09154	10346.3
177.11247	4365.2
177.12755	7352.7
177.16417	3683.9
179.07059	10688.8
179.10715	5823.3
179.14319	3389.3
181.08624	3239.6
181.10175	1577.8
181.1223	2255.1
183.08084	2398.3
183.1021	4634.5
183.11763	6439.3
184.07385	8207.9
185.09651	8625.1
185.13284	9065.4
185.62804	1554.4
186.09987	1980.5
186.13603	2849.9
187.07614	2226.5
187.09671	2867.5
187.11218	16779.2
187.14861	7916.9
189.09146	5350.2
189.1127	18912.0
189.1274	10767.3
189.16434	4579.1
190.11644	1974.9
191.07056	1899.1
191.10715	6774.1
191.14357	8920.2
193.08614	2226.4
193.12299	4374.6
193.15945	3300.0
195.11758	4588.0
197.09648	3680.8
197.1329	5483.3
199.07542	1885.9
199.1123	6496.5
199.14867	6492.0
201.09134	4609.3
201.12825	7765.9
201.16434	5946.2
202.09486	2310.9
202.13124	2092.5
203.10721	6681.1
203.14355	6296.1
203.18028	3308.8
205.08664	2133.9
205.12283	10541.5
207.11722	2334.5
207.13829	5572.6
209.11737	3916.6
209.133	5405.5
209.15392	6580.9
211.11237	6242.6
211.1333	2609.4
211.14865	5412.2
213.0916	2900.9
213.11261	2568.2
213.12784	10348.4
213.16394	5652.5
215.10661	2630.1
215.14336	6421.8
215.17995	4968.5
217.12267	4587.6
217.14299	1863.5
219.10208	3246.9
219.13811	4905.7
219.17462	1827.8
220.12396	1732.3
221.11769	2645.9
223.11168	4704.4
223.13307	5870.6
223.14795	7601.5
225.05482	2393.0
225.09193	1822.2
225.12773	7580.6
225.15016	1486.7
225.16426	6415.4
226.16588	1911.7
227.12798	19486.3
227.1432	5752.0
227.17975	4556.5
228.13118	2645.3
229.12259	5338.2
229.15909	7841.4
231.10168	3623.2
231.13884	3623.6
231.17482	3644.5
233.11682	3295.8
233.19029	2272.0
235.14867	3564.9
237.12735	3071.9
237.16348	4621.1
239.10721	2151.8
239.14331	5709.1
239.17998	3286.5
241.15913	7013.0
243.13789	5566.6
243.1749	4598.8
245.13861	5591.1
245.15395	4495.2
247.14828	3767.5
247.16934	4007.5
249.16434	3443.2
251.14299	5427.3
251.17931	3592.6
253.12245	3014.6
253.15913	6329.5
253.1951	2260.9
255.13821	5873.8
257.15405	5476.1
257.19025	2708.2
259.13306	3162.3
259.17001	6328.4
261.14905	2687.2
261.16318	2350.5
261.18475	3023.5
262.16815	2123.7
263.1431	3751.2
263.17996	3759.0
265.08646	4724.9
265.15924	4725.1
265.17902	2376.1
267.13809	1793.3
267.1745	3577.0
267.21109	1746.6
269.1185	1971.9
269.15424	14175.1
269.19016	3839.5
271.13269	3736.9
271.16919	2654.7
271.20547	1941.9
273.18427	3443.2
275.20123	2206.1
277.15897	4560.9
277.18118	2871.9
277.19522	3724.9
277.21628	2327.5
278.19769	1698.6
279.138	1830.0
279.1745	3103.4
279.21021	1853.8
281.15372	3337.8
283.13358	3490.2
283.16937	2554.2
285.14905	3098.7
287.17957	2919.8
289.18008	3233.4
289.1951	2309.4
291.21048	2841.9
293.11658	2021.7
293.15411	3178.4
293.19034	3665.7
293.22757	2879.9
295.16953	5467.9
295.2063	2012.8
297.14813	1759.6
297.18506	2533.7
299.16483	4237.7
299.20099	1753.3
301.19595	2172.0
301.21646	2635.4
305.19016	4858.5
307.2067	3933.5
307.24106	1791.7
309.18457	3579.7
309.22217	2991.5
311.16458	2974.8
311.20102	3818.8
311.23804	2209.9
313.17908	3854.6
315.19699	1852.7
315.23309	1983.6
317.2099	2139.7
318.19394	1985.4
319.20609	6855.7
319.22495	2200.4
321.18457	3776.1
321.22214	4201.0
323.20004	3863.2
324.20383	1845.5
325.21759	1913.8
327.19684	2145.8
327.23129	1960.7
329.24796	4693.8
330.25046	1914.5
335.23825	1995.9
337.21521	2485.0
343.19098	2999.6
347.2012	9127.8
347.21994	1749.5
348.20309	2584.0
349.21613	2219.7
353.2114	3131.3
365.21136	4653.6
366.21487	1725.8
367.19183	1874.7
385.22107	1817.3
387.26974	2477.8
398.64468	1646.2
401.2847	3664.4
403.30099	1929.0
405.27908	4975.6
419.29559	5103.2
421.27441	3860.9
421.31058	2994.4
423.28925	5357.8
423.32651	1696.3
429.27847	3688.0
437.30511	4776.8
438.30923	2691.8
447.28989	8460.0
448.29239	2618.9
449.30667	3682.9
465.30087	13954.0
466.30371	4330.7
467.28482	2081.6
467.31335	7480.5
475.17499	3135.1
483.31058	9885.5
484.31522	4745.8
485.32547	3468.8
502.32614	1862.4
509.32553	2140.6
535.30768	3118.9
554.19568	1830.5
594.38654	2443.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XJ
PEPMASS=708.358699
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 281.0897) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XJ
SCANS=4308
ADDUCT=[M+H]+
EXACTMASS=707.351398817426
FORMULA=N/A
SPLASH=splash10-004s-0961000000-8db498225e0b0d06fa48
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.05515	11232.4
103.05439	35271.1
104.07063	21638.3
105.03359	21987.2
105.07001	302455.2
107.04922	146661.3
107.08567	115163.7
108.05259	11537.5
109.02857	35574.0
109.06495	63185.6
109.10135	77024.4
111.04037	11969.2
111.04417	157748.0
111.08064	10329.9
112.04776	7763.1
113.02338	103977.1
113.0598	13967.5
115.03925	8829.6
115.05415	40167.1
117.06997	461216.9
118.07337	22011.6
118.07749	6910.3
119.04929	93526.5
119.08565	236687.7
120.0889	7315.1
121.02847	70575.7
121.06485	78959.7
121.1013	93080.4
122.10448	7437.3
123.00775	24183.7
123.04413	132977.3
123.08051	25860.0
123.11688	79671.5
125.0234	33689.3
125.05981	27026.0
127.03903	25477.5
128.0623	44450.4
128.07071	92594.1
129.01846	8033.7
129.05475	24769.9
129.06996	451294.5
130.07336	32518.3
130.07773	11358.1
131.04929	67512.4
131.08565	370229.5
132.0889	23022.9
133.06487	141131.0
133.09666	12075.0
133.10129	125176.8
134.06784	7629.7
135.04411	222104.4
135.08041	42114.2
135.11687	134532.5
136.04773	7040.6
136.12015	9338.8
137.02351	34672.6
137.0598	203235.2
137.09604	15193.1
137.13246	17104.9
138.06328	10793.8
139.03908	609536.2
139.11205	9777.6
140.04231	26507.1
141.01808	8709.2
141.0546	22573.4
141.06993	177524.4
142.07323	8178.8
143.04919	16378.5
143.08566	249490.9
144.0892	17165.8
145.02863	19270.7
145.06493	113235.5
145.10135	183355.6
146.0813	607369.2
146.10457	12532.1
147.04419	69879.5
147.08012	69025.5
147.08551	13296.3
147.11694	135393.8
148.08415	8055.6
148.12029	10514.2
149.0235	17775.5
149.05998	102887.4
149.09631	24831.9
149.13266	118308.8
150.06306	9690.2
151.03909	74488.1
151.07559	34148.4
151.11214	11845.9
153.01825	10741.8
153.05489	62293.7
153.07002	46365.4
154.07788	11959.2
155.03401	11732.3
155.04916	13606.4
155.07042	46381.2
155.08568	261984.7
156.08873	13589.0
157.04993	83617.1
157.065	102641.8
157.10143	212574.6
158.1044	10051.1
159.04425	18477.8
159.08072	79489.4
159.11699	156908.2
161.05991	132456.8
161.09624	35654.0
161.13266	327983.9
162.07639	15382.8
162.13614	24085.3
163.03918	110461.4
163.07544	73770.6
163.11197	35710.3
163.14818	19903.8
164.04251	7450.5
164.0919	43378.8
164.11571	6531.6
165.01863	6712.4
165.05486	128075.6
165.06976	40343.5
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165.12762	47365.8
166.05856	8830.4
167.0341	23161.5
167.07062	31571.1
167.08574	210963.7
168.08815	11328.3
168.09419	8910.0
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169.065	64367.1
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170.1049	23710.0
171.0442	6981.8
171.06555	6927.9
171.0806	93581.8
171.11703	128618.8
172.12015	11757.7
173.05995	66787.8
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173.13269	172678.4
174.13515	9271.7
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175.03925	21102.1
175.0755	89029.7
175.11203	30115.7
175.14828	109644.4
176.15154	7517.7
177.05455	48599.1
177.09094	18077.1
177.12717	27909.7
179.03429	14571.0
179.07036	93050.3
179.08574	122523.4
180.07396	6451.6
181.04976	102214.1
181.0648	26120.3
181.08554	6829.1
181.10126	176913.3
182.05278	6271.0
182.10449	11172.5
183.06549	17148.6
183.08064	125993.4
183.11699	145741.0
184.08366	13376.6
184.12024	10575.2
185.05984	41633.1
185.09631	58926.4
185.13264	172061.9
187.07547	93221.8
187.11212	34418.6
187.13983	9862.0
187.14827	189429.7
188.15195	12260.4
189.05492	60307.6
189.09117	64848.6
189.12743	25359.5
189.16373	26540.9
190.16707	6282.1
191.07016	35615.0
191.08562	32853.9
191.10632	8252.6
191.1432	9514.5
193.0495	12425.4
193.08679	11637.7
193.10133	106355.9
194.10432	11082.1
195.08069	66850.6
195.11682	105835.3
196.08524	8378.4
196.12025	12061.1
197.04478	7182.7
197.05977	22289.1
197.0813	50016.0
197.09618	98077.5
197.13252	96935.4
198.09904	9345.6
198.13559	13585.5
199.06007	17725.5
199.07541	72495.7
199.11195	34371.6
199.14824	444507.1
200.15138	27592.0
200.15756	12351.1
201.05482	17004.3
201.0912	87156.3
201.12726	26201.7
201.16393	351512.8
202.0771	6802.7
202.09492	6035.3
202.16725	20873.9
203.07025	50540.7
203.08551	18493.6
203.10689	21888.2
203.14316	24194.9
203.17953	18560.7
204.07387	6784.6
204.09401	9059.9
205.04977	24173.2
205.08641	30395.9
205.1013	78592.3
205.12236	12736.5
205.15965	8091.0
206.10872	8841.3
207.06552	136597.8
207.0804	46426.5
207.117	91214.8
208.06853	7439.9
209.06006	7147.9
209.08087	26303.5
209.09628	96945.1
209.13293	67834.0
210.13618	8486.0
211.07559	46132.6
211.11188	72087.0
211.14835	86254.0
213.05496	23825.6
213.07613	48145.5
213.09108	63028.5
213.12743	21806.9
213.16396	122376.1
214.09407	10836.3
215.07059	50156.9
215.09235	7158.8
215.10643	44305.9
215.14339	44034.7
215.17973	153155.0
216.18317	11668.4
217.04953	8413.9
217.08638	49630.0
217.10136	43652.9
217.12291	15127.2
217.15903	11287.4
218.1064	8238.6
219.06531	11296.4
219.0806	22781.3
219.1021	15667.7
219.11696	57362.6
219.13855	13422.6
220.12285	8605.6
221.08083	37987.9
221.09639	56699.4
221.13306	50352.5
222.10028	6964.7
222.13686	7015.7
223.0605	58608.3
223.07571	32846.9
223.11195	53521.1
223.14842	96364.4
224.06337	9121.3
224.11519	7937.3
224.15201	9414.7
225.05565	6886.6
225.076	107634.4
225.09131	70854.4
225.12762	44795.0
225.16402	334790.3
226.0789	6525.6
226.16685	37388.8
227.07042	24424.2
227.10689	43433.4
227.14314	24091.1
227.17978	142204.3
228.18303	19188.4
229.08601	27588.6
229.10133	25270.1
229.12268	24699.7
229.15895	18683.3
231.0654	122654.3
231.1017	11655.8
231.11696	34785.0
233.08109	118133.4
233.09526	44990.4
233.11786	5594.6
233.13287	39017.8
234.10394	9018.9
234.13644	9535.2
235.07561	15080.3
235.09674	42073.4
235.11176	41691.5
235.14853	38975.9
237.05518	7296.1
237.07605	19985.6
237.09119	50479.9
237.12782	34206.5
237.16402	52851.2
239.07124	12531.0
239.09216	55024.6
239.10628	49141.7
239.14342	38933.8
239.17967	113564.5
240.18401	9312.1
241.05014	10986.3
241.07072	18167.9
241.08603	35672.3
241.10167	6758.2
241.12241	24469.8
241.159	58093.1
241.19528	33934.7
243.06506	11231.5
243.08647	46755.9
243.10184	31165.8
243.11713	23987.7
243.13821	23589.8
243.17456	277396.2
244.1248	7241.3
244.17764	29642.6
244.24272	6448.0
245.08096	20304.6
245.09622	28480.8
245.11774	5636.7
245.13292	18208.4
245.19019	38616.5
247.0603	22365.7
247.09695	11934.2
247.11174	29228.5
247.14864	40910.9
248.11522	7505.5
248.15398	9014.8
249.076	87027.6
249.091	29887.9
249.11409	7127.5
249.12752	37316.9
249.16402	145509.5
249.62024	6605.5
250.09865	7261.3
250.13171	10135.1
250.16817	10656.4
251.09164	148545.6
251.10678	35240.3
251.14307	34662.7
251.17972	138963.5
252.09531	13995.7
252.10979	8201.1
252.18353	22073.0
253.08643	43259.8
253.12273	33263.7
253.15909	21232.4
253.19551	13917.7
255.0652	11960.8
255.10204	28947.4
255.11597	13181.1
255.13789	14952.8
255.17468	22969.6
256.26328	6849.3
257.08148	11731.5
257.09677	11637.5
257.11792	19462.0
257.1326	30452.1
257.15369	23481.1
257.19012	21443.0
259.06027	62264.8
259.09637	21227.7
259.11221	22180.2
259.14835	23382.6
259.16949	16086.7
259.20563	8903.4
261.07596	23426.9
261.09125	19765.8
261.11334	12327.3
261.12738	23697.6
261.16367	22425.9
263.09296	10546.4
263.10706	39808.7
263.1434	19597.3
263.17953	79983.6
264.1843	8941.3
265.07114	31971.9
265.08493	12936.4
265.10907	10093.4
265.12216	36637.3
265.15912	39918.2
265.1954	107391.3
266.16339	9948.1
266.19995	17961.0
267.08633	22678.5
267.10172	30337.0
267.13821	24340.0
267.17456	184518.0
267.21127	19135.6
268.17825	28761.5
269.08136	16305.7
269.1019	37245.3
269.11746	15177.0
269.13266	14316.9
269.15408	19566.2
269.1904	101220.2
270.19339	10781.2
270.37509	6827.4
271.061	17117.9
271.09662	24732.1
271.11093	12816.2
271.14828	11093.1
273.0769	14073.8
273.09116	13573.8
273.11176	16310.4
273.12814	16628.2
273.1506	9877.7
273.16403	38402.4
275.05548	9982.0
275.09219	13312.2
275.10712	30077.4
275.14325	20416.3
275.17947	57578.4
277.07104	261120.7
277.08484	14582.6
277.10672	14763.5
277.12286	28685.5
277.15891	101749.5
277.19547	24824.6
278.07449	21656.4
278.16333	16609.1
279.08649	21841.3
279.1012	18990.5
279.11682	15093.0
279.13812	26287.1
279.17474	35350.2
279.21133	10888.9
281.08112	14144.2
281.11743	25592.8
281.15356	18551.5
281.18994	33046.9
283.08142	8688.1
283.09619	12174.1
283.13361	14156.1
283.14871	5866.4
283.15195	7004.9
283.16943	85961.5
283.20517	31448.4
284.17337	14213.0
285.07605	7873.0
285.11234	20743.6
285.12708	12228.1
285.18512	448806.6
286.18854	44673.9
287.09195	11580.9
287.10709	19390.6
287.12796	10213.4
287.14294	14971.7
287.17929	21502.0
287.19946	6368.0
288.18527	6940.3
289.07159	9854.1
289.10614	14888.2
289.1228	24773.1
289.15915	24289.2
289.19492	39474.9
291.08667	15824.3
291.1008	12811.9
291.13849	36820.9
291.17444	75742.6
291.21069	25831.4
292.17999	8606.7
293.11722	20698.4
293.15479	40221.2
293.19006	164297.5
294.15598	6271.5
294.19354	19683.5
295.08173	117272.5
295.13367	19227.0
295.16956	242665.4
295.2056	21815.7
296.08554	12310.7
296.17294	26364.3
297.11215	19100.1
297.12787	11065.9
297.14868	9700.7
297.1644	9892.5
297.18494	16721.8
299.09131	20910.2
299.10666	10017.1
299.12787	15215.4
299.14273	12053.0
299.17932	31450.6
299.20053	29033.4
301.12296	12344.2
301.15891	18186.9
301.17978	8749.7
301.19537	19674.1
303.10245	12685.6
303.12314	16350.2
303.13867	9166.3
303.17413	13640.2
303.21082	14395.1
304.1803	7062.4
305.11771	18252.8
305.15366	18028.6
305.19012	36310.8
307.09677	11801.6
307.13351	14180.8
307.16949	25550.0
307.20596	67324.3
308.21024	7961.3
309.11252	16681.5
309.14819	14205.8
309.18509	89133.9
309.22104	23951.7
311.0914	11208.8
311.1275	12424.2
311.16437	17185.1
311.2009	90413.0
312.20425	13015.1
313.10757	13167.6
313.12302	10159.0
313.17972	57840.3
313.19571	19757.9
313.21613	7664.4
315.12286	14396.7
315.13864	16157.2
315.1575	7858.4
315.1748	20493.5
315.2113	16748.3
316.21515	7228.5
317.10205	14101.4
317.11838	14361.8
317.13693	10163.1
317.1539	22400.5
317.19003	60164.2
318.19415	9007.0
319.13321	21859.5
319.16925	60486.3
319.2063	29809.8
320.17337	10762.2
321.14871	12693.6
321.168	12304.1
321.18524	55128.7
323.20062	24443.3
325.10785	12817.7
325.17703	8321.2
325.21643	27239.5
327.12247	16258.6
327.13943	9270.4
327.17438	18398.9
327.19528	16258.9
329.10071	9270.8
329.15524	11748.0
331.13351	13646.5
331.16971	15305.6
331.20551	25157.6
333.14944	11088.5
333.18594	48701.0
333.22046	15856.6
334.18961	12327.9
335.16428	17996.9
335.20068	111205.0
336.20541	11906.7
337.10715	12656.2
337.17987	37828.1
337.21664	18122.3
339.19534	27192.6
341.19122	15313.3
343.11618	14010.1
343.13474	11532.3
343.17041	11318.3
343.20627	16765.1
345.11346	8065.4
345.1861	45340.5
345.22122	7138.1
347.20108	14575.8
349.21585	8717.6
351.19574	44101.1
353.17548	9752.6
353.21085	116408.8
354.21579	12260.3
355.11801	25058.2
355.18991	12278.6
357.14865	10614.2
357.18533	7862.2
357.20651	18786.7
359.16293	7148.8
359.20102	54498.0
360.20435	13906.7
361.18024	20872.3
361.21509	31172.1
362.22061	8531.1
363.19534	57828.6
365.19025	7179.1
365.21121	13144.8
369.1853	14189.3
369.20532	46331.6
370.21274	13790.0
371.20056	18889.5
371.22101	57693.2
373.12894	27107.1
373.21759	14308.3
377.17554	15197.0
377.21222	29303.8
378.21671	8054.3
379.19043	14457.5
379.22751	24416.7
381.16956	8319.2
381.20432	76415.9
383.20068	15746.5
383.22086	10543.6
385.21753	17473.7
387.16034	10513.4
387.1951	18687.5
387.21667	94187.6
388.22186	13666.3
389.211	35924.7
391.1398	8001.5
395.22244	39599.0
396.22513	11916.0
397.20172	14272.7
397.2377	22143.7
399.21371	11976.0
399.23468	18073.7
401.20996	7750.8
401.24863	15775.4
403.22629	16037.7
405.16901	9366.1
405.2063	25246.9
407.22192	12211.7
409.21735	37781.2
411.23251	17382.1
417.24261	12897.1
419.22275	10744.7
421.23779	74509.8
422.24112	19551.2
423.21619	13878.3
427.22681	69734.4
428.23071	15703.8
429.20993	7310.9
429.24179	33314.2
430.24628	10989.3
431.22122	13196.6
437.20969	30218.8
438.21527	8591.6
439.17599	7711.7
439.2475	41991.8
441.19043	18850.1
445.23755	87465.7
446.24124	18191.8
447.21902	12812.5
447.25296	62969.3
447.34854	13123.9
448.25748	12608.6
455.22098	72013.2
463.24905	48523.7
465.22681	20614.8
465.26385	106211.6
466.26764	20470.9
473.23267	183534.5
474.23526	21093.7
483.23914	10631.6
483.27301	40833.6
491.24316	259434.3
492.246	40920.3
509.2153	9519.8
509.25363	291710.8
510.25726	53435.7
527.26428	426758.4
528.26715	76818.0
545.27332	53009.4
545.54163	7056.2
546.27649	11460.6
672.3396	10950.2
683.74506	6295.0
690.34888	13126.5
707.39185	14201.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XK
PEPMASS=710.410698
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 283.1417) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XK
SCANS=4309
ADDUCT=[M+H]+
EXACTMASS=709.4033984999891
FORMULA=N/A
SPLASH=splash10-01pn-0951210000-786f903c51af2ee1c9b6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.05488	3070.5
104.07044	7326.8
105.06984	60369.0
107.04906	4815.4
107.08549	42299.7
108.08904	2003.9
109.06475	54000.8
109.10116	21866.4
110.05994	3403.8
110.06809	4029.9
111.04394	4544.8
111.08032	9197.3
113.05968	13456.0
115.05399	4185.0
116.07061	2732.4
117.06982	30196.6
119.04917	2089.3
119.08545	45248.5
121.06467	16286.3
121.10108	25235.2
123.04397	7119.9
123.08035	16690.4
123.11655	2093.0
125.05959	3030.4
125.09595	8388.8
127.03886	5155.1
127.07549	9675.8
128.06187	3061.2
128.07045	31565.0
129.05437	3957.2
129.06976	22021.7
131.04913	6289.0
131.08542	57320.5
132.08875	3570.6
133.06465	7306.6
133.10104	62537.6
134.09641	2248.4
134.10425	3619.0
135.08038	19281.0
135.11673	10406.4
137.0596	9753.9
137.09612	12846.3
139.07532	4638.9
141.05449	14538.9
141.06963	14991.5
142.07776	2811.8
143.08539	40263.8
145.06464	9756.0
145.10109	78231.5
146.08104	188131.5
146.10413	4201.4
147.07991	21518.7
147.0844	4233.8
147.11673	46087.2
148.11996	2736.6
149.05928	3258.0
149.09595	13673.2
149.13269	4468.1
151.07529	16121.5
151.11172	3997.4
153.09074	5212.2
155.0705	2784.0
155.08536	29847.1
156.08865	2858.8
157.10118	49184.7
159.08022	11301.0
159.11681	41618.7
160.12	3045.5
160.68942	2122.4
161.09596	18837.8
161.13229	15555.5
162.13586	2959.9
163.07524	9638.5
163.11156	11609.6
164.09158	30027.4
165.09087	11139.0
167.08551	8595.2
167.10686	2483.8
168.09357	2135.0
169.08577	8847.8
169.10112	36628.6
171.08047	3771.2
171.11673	36211.1
173.09619	22324.6
173.13243	32353.9
174.0993	2135.9
175.07515	2132.8
175.1116	13221.5
175.14798	5755.4
177.09074	17429.3
177.1272	3264.8
179.07007	15614.1
179.08521	3789.7
179.1062	9172.3
181.08597	11575.8
181.10109	30399.2
182.08095	2211.4
182.1039	2805.0
183.08051	1932.0
183.10168	10030.2
183.11671	71624.9
185.09581	8212.8
185.13237	31535.6
186.13547	2590.5
187.11172	18113.5
187.14804	23579.2
189.09053	3218.7
189.12695	6679.6
191.10632	8855.4
193.08604	18808.8
193.10078	10543.7
193.12175	6046.0
194.10414	2020.5
195.10165	15260.5
195.11655	34150.6
196.11955	3313.5
197.0806	18003.1
197.09598	7199.6
197.13229	44537.5
198.13605	3539.3
199.09657	4271.8
199.11169	14602.7
199.14796	21075.7
201.09053	3494.8
201.12712	15262.8
201.16354	4789.6
202.13071	2611.1
203.10583	2805.5
203.14296	7224.2
205.08575	12516.3
205.10089	6210.4
205.12218	8637.1
207.11688	19571.3
209.09604	3441.9
209.11664	6431.9
209.13234	24867.3
210.13519	4900.7
211.09642	12464.8
211.11145	9690.5
211.14809	21996.4
212.15192	2177.0
213.11235	5009.7
213.1273	9442.2
213.16353	11062.5
215.10646	5034.4
215.14258	11322.7
215.1796	3618.7
217.10112	2220.6
217.12216	4723.8
217.15826	8642.0
219.10129	6656.5
219.11682	9709.8
221.08113	2601.2
221.09628	2863.2
221.11716	5616.9
221.13251	21280.9
223.09648	7068.4
223.11223	5123.9
223.14807	39972.9
224.15141	4975.3
225.1273	13414.0
225.16338	20262.4
226.16623	2392.6
227.10597	4265.1
227.14285	8067.1
227.17944	8557.8
229.12199	5675.4
231.11713	2229.6
231.13771	7051.5
233.13275	10306.9
233.15298	2467.9
235.11125	3553.0
235.13605	3066.0
235.14804	21386.7
236.15076	2672.1
237.11183	6166.3
237.12689	6508.4
237.16353	46299.1
238.16812	2884.7
239.1431	17666.9
239.17932	81965.6
240.18288	10178.3
241.12212	2504.5
241.15836	17708.5
241.19537	3352.0
242.16202	2491.4
243.13794	9189.1
243.17416	4056.1
245.13208	4729.2
247.14777	13270.0
249.12741	6175.7
249.16371	11882.4
251.14304	12360.3
251.17935	20246.0
252.14651	2482.3
253.15811	7262.4
253.18164	3576.7
253.19502	74280.9
254.19836	7870.2
255.13774	6055.5
255.174	19634.3
257.1319	2452.9
257.15305	7747.2
257.19025	4614.9
259.13351	2711.7
259.14777	10047.1
259.16901	3317.9
261.12704	3548.4
261.16333	9036.1
263.14291	7619.6
263.17923	16690.2
265.15848	14238.0
265.19446	5125.5
266.16205	2615.7
267.12274	4191.3
267.13654	5007.9
267.17392	16342.1
267.21027	4234.6
268.17731	3880.6
269.15332	4720.3
269.18985	9049.2
271.13303	4920.5
271.14755	3744.6
271.16901	2472.5
273.14944	2438.7
273.16351	9380.0
273.18475	3698.7
275.14374	2722.6
275.16455	2968.4
275.17926	8061.5
277.14389	3663.9
277.15814	5305.8
277.19516	14470.7
277.62149	2472.5
279.13773	2755.7
279.17435	10757.8
279.21146	3642.1
281.18979	37212.1
282.19312	3926.7
283.16934	5091.5
283.20584	3900.4
285.16434	3185.9
285.18436	6485.9
287.17953	3950.4
289.14304	10067.8
289.15817	4217.8
289.19577	4433.3
291.15817	4573.0
291.17413	5322.5
291.21127	2415.2
293.15338	4072.5
293.18997	7553.2
295.16913	4042.4
295.20544	27327.0
296.20886	3255.3
297.16608	2712.0
297.18414	6519.7
297.22214	4416.6
299.18115	2904.7
299.20026	49827.9
300.20401	7293.8
301.1799	4833.5
301.19504	11840.4
303.15857	5617.8
303.17404	3484.9
303.21082	3197.6
305.13843	2925.0
305.19058	2459.4
305.22702	3407.8
307.15375	13439.1
307.16934	5517.5
307.2049	7288.8
309.18436	3346.0
311.16382	4121.2
311.18109	3628.1
311.20029	4441.0
313.19577	5038.0
313.21576	49584.9
314.21906	8553.1
315.19498	2764.8
315.2114	10178.2
317.18939	9063.7
317.22626	3672.8
319.16855	4314.7
319.20605	14521.7
321.16833	3364.1
321.18466	6227.0
321.22079	4518.5
323.20105	4799.1
325.16345	3501.3
325.19669	3074.3
325.21597	6999.3
327.21021	2784.2
329.19144	2916.1
331.20505	4971.8
333.18613	2459.0
333.22107	19879.0
334.22498	3421.2
335.2002	8874.9
337.21625	12141.5
339.17868	3398.1
339.21252	2708.2
339.2309	4228.6
341.22626	2764.1
343.1875	2686.0
343.20584	5609.7
345.18631	3132.0
345.22269	2572.8
349.17941	2399.7
349.21542	4209.2
351.19443	2764.4
351.23196	15897.2
353.21048	4251.9
357.203	2566.7
357.22229	4792.0
359.23611	6112.1
361.21741	3302.8
364.1543	2241.1
365.20969	2720.0
365.24615	3340.6
371.23727	3548.9
373.21634	3218.2
375.19394	3384.1
377.24722	5692.1
379.22635	4355.0
385.2001	3696.5
391.2616	4167.7
395.25671	4200.5
401.21066	2862.4
403.21014	4240.8
409.27383	6215.0
411.26779	6512.1
413.28369	3329.1
419.25687	2735.9
426.94772	2272.6
429.27829	6331.7
431.25958	4991.1
431.29407	8540.2
435.25211	7872.2
437.23352	2686.4
439.26193	16575.8
440.26608	2944.2
443.67419	2457.4
447.28906	9708.4
447.34753	2642.4
449.30478	8171.7
450.30624	4110.3
451.32233	2174.9
453.26321	7508.0
454.26587	2507.0
457.27396	29725.5
458.27716	3804.3
459.2887	3391.2
465.30173	3544.1
467.27963	4315.4
475.28403	106595.2
476.28668	24900.7
493.29462	263795.6
494.29797	53755.3
495.31015	6477.3
495.98441	2806.9
502.25912	2936.3
511.30505	177347.6
512.30896	36939.5
529.31604	16090.6
530.31781	3700.6
574.39801	2664.4
638.37012	4905.3
639.37122	2508.4
656.37958	15032.4
657.3847	3097.7
674.38983	15054.7
675.38983	5296.0
692.34686	2690.9
692.40021	16803.1
693.40112	4862.8
697.36487	3055.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XL
PEPMASS=713.404158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 286.1352) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XL
SCANS=4310
ADDUCT=[M+H]+
EXACTMASS=712.396857621001
FORMULA=N/A
SPLASH=splash10-0a4i-0962100000-2150ff879760e3d68ad0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.02335	4141.8
105.06986	56795.2
107.04906	5465.4
107.08551	76076.7
108.08881	4411.3
109.06478	66709.2
109.10124	24349.7
110.06805	2542.3
111.04401	5724.2
111.08041	24990.4
113.05975	10930.5
113.09593	6915.8
115.05401	3519.1
117.06992	13266.2
119.08552	81719.4
120.08876	4905.2
121.06467	22147.8
121.1011	33164.4
122.10445	2539.3
123.08037	67640.7
123.11671	6292.4
124.08389	3959.8
125.05956	7397.0
125.09608	10251.1
127.0388	4838.0
127.07527	2664.0
128.06183	3002.6
129.06985	10626.3
130.07744	3340.8
131.08553	65654.5
131.85226	2327.4
132.08888	5239.3
133.06461	9510.3
133.10117	50839.4
134.10423	2694.9
135.07545	3903.0
135.08038	57465.1
135.11673	10660.3
136.08379	4077.5
137.05962	9642.8
137.09613	14841.7
139.07515	17404.8
141.05455	65060.0
141.06966	3356.7
142.07767	5092.5
143.07997	2396.8
143.08549	43927.6
144.08841	3182.7
145.0649	5130.0
145.10115	82078.3
146.10435	6384.4
147.0804	19994.1
147.11682	65889.7
148.12021	3614.9
149.0961	17850.9
149.13249	20043.2
151.07542	12620.6
151.11156	6741.2
153.0909	5173.8
155.07033	22176.2
155.08536	19568.2
156.09325	5008.4
157.10118	76756.6
158.10406	2535.2
159.08041	18138.5
159.11687	82400.3
160.11975	5048.1
161.09604	27676.1
161.13249	31729.4
163.07536	8800.1
163.11172	12994.4
163.14864	2459.5
165.05508	2798.8
165.09082	8501.4
166.15492	2089.8
167.07039	11490.2
167.08559	6062.0
167.1062	3062.5
168.09297	5005.5
169.10114	43415.5
171.0802	5563.2
171.11679	75461.7
173.09608	29922.6
173.13257	56325.4
173.1394	1463.5
174.13548	3929.7
175.07521	5598.0
175.1118	39215.6
175.14786	7152.7
176.11469	2992.4
177.0907	2849.1
177.12737	23346.1
179.08582	4847.3
179.10645	4368.8
181.08569	9481.9
181.10121	25841.0
183.11684	82276.9
184.11952	3663.9
185.08044	5970.8
185.09621	15589.9
185.13246	58150.4
187.11169	30423.4
187.14809	20186.8
189.09094	4475.8
189.12738	31292.6
191.10657	4658.9
191.14268	7889.4
193.08607	3377.6
193.10107	15845.6
194.10928	5166.4
195.10138	2693.4
195.11674	53585.7
196.11919	2956.2
197.09569	7874.2
197.13243	66128.6
198.10303	2911.4
198.13521	2722.3
199.11162	27203.0
199.1481	35773.9
200.15056	3788.0
201.12733	58584.0
201.16319	7331.2
203.10649	5817.4
203.1431	22813.5
204.14597	2604.2
205.10155	3226.9
205.12207	5313.0
206.1093	2212.7
207.11703	31306.2
209.09599	3912.8
209.13249	64745.2
210.13625	6791.1
211.11182	16751.3
211.14816	38154.5
212.15192	3018.8
213.12749	22095.7
213.16385	9595.4
214.09885	2183.8
215.10664	4901.5
215.14345	23824.3
217.10005	2140.1
217.12236	9207.7
217.15912	9833.4
219.11687	12030.1
219.13829	6218.7
220.1244	4655.4
221.1174	2540.5
221.12093	2632.2
221.13245	32458.8
222.14026	3839.2
223.11159	8666.6
223.14819	37319.8
224.15114	2372.0
225.12743	25625.6
225.16368	18019.2
227.10698	3845.1
227.14276	21510.2
227.17914	3272.0
229.12238	43907.2
229.15898	14942.5
230.12546	4235.6
231.11655	2895.7
231.13808	16839.7
232.12483	2968.5
233.13258	22139.5
233.15288	8786.7
234.1395	6685.0
235.11153	3722.0
235.13394	3178.8
235.14812	37121.4
236.15463	3925.9
237.11234	3908.8
237.12714	11450.6
237.1636	28973.0
238.16725	6406.3
239.1066	2515.1
239.14316	20009.6
239.1543	3080.1
239.17947	14673.2
241.12222	7351.3
241.15886	11111.4
241.1946	2421.4
243.11694	3780.8
243.13774	13564.9
243.17441	3555.2
245.13255	11272.4
245.15292	4317.3
246.13991	2630.4
247.13284	18776.6
247.14796	26296.6
248.15364	6523.1
249.11208	3910.4
249.12672	4687.8
249.14882	6332.4
249.16364	33403.5
250.16895	4235.7
251.13097	2295.8
251.14314	11351.6
251.17934	17743.1
253.12225	6324.6
253.15872	7620.1
253.19461	4298.5
255.13789	9013.0
255.17429	8759.2
257.11789	3698.2
257.13211	4489.5
257.15347	6272.6
257.19006	5209.3
258.13974	4866.1
258.65149	2288.3
259.13278	18370.4
259.14801	16249.8
260.15576	2774.7
261.12701	4178.5
261.14832	10481.0
261.16357	34850.3
262.13437	2259.5
262.16992	3896.8
263.12845	2284.7
263.14264	8825.5
263.17926	25268.4
264.15002	3377.7
264.18585	2632.6
265.15857	14777.9
265.19507	9525.2
267.13821	3739.7
267.17407	7080.0
267.21005	3287.0
269.15359	4363.6
269.19037	2997.6
271.14786	7240.5
271.16907	3840.7
272.15509	2961.0
273.14816	13605.6
273.16354	18670.8
274.16974	5670.0
275.12802	2655.2
275.14175	3327.5
275.16476	4510.8
275.17911	26009.5
276.18427	3656.8
277.14383	3448.5
277.15848	7341.4
277.19534	14302.7
279.13751	3334.6
279.17438	10291.1
279.2103	4118.8
280.17783	3184.4
281.15302	4911.4
281.18976	10296.4
283.13318	2382.4
283.14865	2063.7
283.16888	4853.2
283.20569	3171.6
285.14822	10237.7
285.16348	15269.4
285.18475	2150.3
287.14334	3406.4
287.1636	6583.8
287.17932	17274.7
288.13324	2910.4
288.18478	3685.1
289.15808	4949.1
289.19489	15373.0
291.15887	2535.2
291.17459	11520.7
291.1882	2213.1
291.20996	3794.1
292.1785	3342.6
293.15366	5702.5
293.18988	15105.2
293.22495	2263.9
294.19366	3869.8
295.16922	7035.9
295.20563	12691.1
297.1481	4552.6
297.2207	2490.1
299.16592	11693.2
299.17825	11747.6
301.16232	3070.4
301.17938	9146.1
301.19513	11324.2
302.20059	2777.1
303.159	2458.6
303.17438	11693.8
303.18945	2361.6
303.21005	3563.6
305.18958	7301.7
305.22601	2407.8
307.16891	3088.5
307.20526	6375.0
307.24146	2604.7
309.16278	2600.0
309.18417	3817.7
311.16348	8616.5
311.17944	6625.1
311.19901	5049.7
313.17953	17167.5
313.19522	6612.1
313.21167	2835.3
315.17432	3133.2
315.19446	3944.3
315.21103	7401.4
317.1897	5381.0
317.22574	3686.2
319.16879	3265.7
319.2056	6701.1
321.16721	2530.7
321.18509	7297.2
321.22171	5749.6
323.1636	3025.2
323.19937	3365.8
325.1796	8273.1
325.19617	3713.7
327.15854	3114.8
327.17822	2487.3
327.19507	11623.5
327.21115	4721.0
329.17325	4077.3
329.1911	2557.7
329.22714	3508.8
331.18976	5845.2
331.20657	3960.7
332.75201	2063.6
333.21951	3022.0
335.20013	7078.1
335.23712	3330.4
337.17911	13031.0
337.21582	2687.4
339.19504	62238.4
339.21359	4971.6
340.19916	9195.5
341.21085	12838.9
341.22842	3159.3
343.20737	2618.0
343.24222	4110.9
345.22202	4027.3
347.20053	4034.7
347.23663	2997.9
349.17932	4643.2
349.25253	2986.7
351.19479	7103.9
353.1749	2502.3
353.21045	5392.5
355.18924	18311.5
357.20511	18031.8
359.20029	2890.1
359.23679	5563.8
361.19543	2516.9
361.21606	2410.0
361.25302	4715.8
363.19568	8083.5
363.23059	2706.7
365.21082	7858.6
367.1904	4120.7
367.22491	5194.0
369.20493	2799.2
369.25851	2819.4
371.23633	4325.8
373.21689	3564.3
373.25211	3107.1
375.1951	4522.2
375.26804	3005.6
377.20929	4469.8
379.22614	6153.5
381.2045	4894.9
381.24167	3950.7
385.21756	2811.0
385.25208	4372.7
387.23181	3299.5
387.26675	2512.0
389.2113	5487.1
391.22543	6527.9
393.2428	7769.6
395.21835	2622.0
401.21173	2969.1
401.24634	2894.0
403.22668	9045.3
405.24261	12751.0
406.24728	2639.5
407.21967	4020.1
407.25787	9114.9
415.20541	3145.0
415.22729	6411.3
417.24268	13693.3
418.2467	3119.4
419.25766	25302.8
420.26227	4423.9
421.23743	2873.8
421.27332	6263.7
423.25128	3932.6
427.22665	2655.9
429.24133	10647.1
430.24811	4278.8
431.25793	12015.1
432.26312	3438.5
433.23944	4812.7
433.27252	4427.2
435.25226	10458.5
437.26852	7183.4
441.24225	4472.3
443.25739	10759.2
444.26306	4730.2
445.23697	4628.1
447.25415	13523.1
447.34668	2646.3
448.25961	7871.6
449.26797	7615.8
451.24908	3260.2
455.25653	5804.4
456.26324	3021.4
457.27286	4389.0
459.25223	4479.9
461.26721	10896.5
465.26358	10422.8
466.26834	5436.4
479.27927	6112.9
481.27164	4214.4
491.28021	3479.6
492.28616	3143.1
497.30237	4131.7
499.31931	2412.4
510.49203	2198.1
511.3194	4887.5
521.30707	5618.9
523.32208	3543.0
527.31604	4150.8
529.32916	3503.6
535.31921	4037.2
539.3147	3544.1
539.44421	2269.4
547.32043	3336.6
551.35388	2397.7
557.32538	4230.4
565.3299	3948.5
571.30499	5550.2
583.34204	5799.3
589.31842	2524.5
595.38068	2808.1
613.38904	2597.5
633.3938	4263.5
651.40442	8098.6
653.38562	9936.6
654.38763	3179.0
660.37616	2467.1
665.38593	10443.8
666.38617	4291.9
667.39838	3526.2
669.41382	7663.3
677.38409	21361.4
678.38623	7549.6
683.39502	5471.9
684.39209	2492.5
695.3949	58740.3
696.3974	17277.6
713.341	4370.2
713.4046	59367.8
714.40906	17210.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XM
PEPMASS=717.421357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 290.1524) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XM
SCANS=4311
ADDUCT=[M+H]+
EXACTMASS=716.41405748697
FORMULA=N/A
SPLASH=splash10-0a4j-0941001000-677e806e1e21de6a16ff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05442	3390.5
105.03329	2071.9
105.0701	39932.8
106.07325	2786.6
107.04932	53226.2
107.08569	59062.4
108.0527	2494.0
108.08887	2454.8
109.06486	17377.4
109.10133	40671.0
111.04424	6993.8
111.08052	15487.0
111.11697	6261.1
113.05992	3321.2
115.0545	3851.7
117.07011	18108.3
117.28822	2146.0
119.04932	1956.6
119.08572	29626.2
121.0286	2425.6
121.06496	56366.5
121.1013	47919.5
122.06835	2497.8
122.10474	3422.8
123.04392	9357.7
123.08047	12457.4
123.11693	35119.3
123.59361	2249.7
125.05984	8907.3
125.09616	4336.6
127.4792	1996.9
128.06201	3397.1
129.07001	20387.5
131.04936	12748.5
131.08569	52672.1
132.08882	2794.6
133.06006	3023.0
133.06499	40834.5
133.10132	33336.4
134.06891	2333.0
135.08063	20800.3
135.11702	16043.1
137.05978	4268.0
137.09621	18864.7
137.13268	55892.6
138.13583	2052.9
139.07553	13121.3
139.11208	14755.1
140.07878	2078.1
141.05463	3739.0
141.06987	10443.0
143.07042	4490.0
143.08571	16773.0
145.06494	53112.3
145.10127	31780.3
146.06822	2105.6
147.08061	68844.7
147.11705	36230.6
148.08403	3485.2
149.06012	7618.0
149.09627	16867.2
149.13271	28574.7
151.07555	17541.0
151.11197	2989.8
153.09096	3872.3
153.12746	3753.3
154.0784	2004.5
155.08568	10808.2
157.06509	6510.6
157.08626	3465.6
157.10135	23952.9
158.07295	5016.5
159.08073	37362.8
159.11694	18124.1
160.08403	3108.1
161.06015	6085.0
161.09639	22564.9
161.13264	12071.0
163.07562	8969.8
163.11209	18286.2
163.14857	11189.5
165.0547	4839.0
165.09131	8866.1
165.12759	26806.1
167.07054	7509.9
167.08565	8977.9
167.10683	2989.2
167.14314	4348.0
169.08635	4932.0
169.10161	15811.2
171.08049	17322.9
171.11697	13938.6
173.05974	3168.4
173.09636	47359.0
173.13264	26923.5
174.1371	2184.1
175.07558	9651.7
175.11209	13505.0
175.14838	19757.8
176.15143	2340.8
177.0912	26731.8
177.1274	3010.2
178.09435	3046.7
179.0858	5850.1
179.10664	3960.6
181.10127	14134.5
183.08084	11651.1
183.10229	10928.3
183.1174	14512.5
185.05954	2321.8
185.09651	19357.8
185.13295	11008.9
187.07536	17905.0
187.1118	12896.3
187.14821	5591.8
189.09138	8753.2
189.12766	16322.0
189.16391	10389.7
191.10696	12640.3
191.14323	40009.9
192.14644	4398.9
193.08617	8628.4
193.10118	7253.5
193.15901	3457.5
195.08049	2974.4
195.10172	5979.3
195.11693	12599.7
197.09641	13476.0
197.13263	8587.6
199.07578	4563.8
199.11172	15283.4
199.14842	18675.9
201.09108	13301.2
201.12772	9682.6
201.16371	9358.2
203.10713	12036.6
203.14326	2435.4
205.08649	3658.6
205.10095	2503.8
205.12274	5789.6
205.15849	5109.6
207.11734	7977.8
207.1386	5594.3
207.17445	5125.7
209.09642	10642.2
209.11765	3682.4
209.13284	9401.0
209.1539	5502.0
211.07507	1992.5
211.09683	2238.9
211.11189	14079.6
211.14821	3721.4
213.09157	10684.4
213.12764	8333.3
213.16376	4770.1
215.10715	11144.5
215.14357	10845.9
215.17981	9044.9
217.086	3105.5
217.10201	2386.0
217.1227	9310.3
217.15903	15974.0
219.10184	8009.3
219.1174	6667.4
219.13805	2670.7
219.17442	3515.5
221.09654	6244.9
223.11168	8369.7
223.14801	3757.5
225.091	2316.7
225.12788	7425.7
225.16405	6991.1
227.10701	9951.1
227.14334	5091.4
227.17961	4260.5
229.1226	9834.8
229.15895	2363.6
231.10193	5023.6
231.13799	3271.6
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233.11737	2477.7
233.13272	4759.9
233.15379	5112.8
233.1904	3755.0
235.11223	7449.7
235.13332	15055.5
235.14821	5519.2
235.16943	7866.9
237.09123	3053.7
237.11276	6515.9
237.12766	11510.8
237.16454	4841.0
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239.14319	9760.2
241.12238	13114.6
241.15909	11018.6
241.19551	3191.4
243.10127	3773.9
243.13879	6447.8
243.17432	9277.4
245.11757	7703.8
245.13187	4298.6
245.1534	2132.5
245.19127	2191.3
247.11253	3406.0
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247.14745	2165.7
249.12755	6220.5
251.10716	3609.3
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251.17957	2661.0
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253.14392	2495.3
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253.1801	6078.4
255.10258	3277.5
255.11778	2372.7
255.13843	10725.4
256.10886	2434.4
257.11758	102287.2
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258.12109	7665.1
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259.14713	2801.4
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263.14346	5633.5
265.12186	4362.3
265.15909	3185.7
267.13824	5267.7
269.15433	3364.5
269.19061	6448.6
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270.19421	2216.2
271.13422	9621.4
272.13663	2329.7
273.12689	3812.1
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273.16248	2826.9
275.12869	4734.7
275.14349	5415.7
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275.20111	2610.2
276.15897	2871.0
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277.18042	3795.8
277.19513	2565.1
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279.19604	9151.1
280.19888	2467.6
281.11801	6753.2
281.13962	2436.8
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283.13361	4601.3
283.20569	2492.3
285.14938	2810.3
287.14279	3208.6
287.2009	5443.5
289.14334	10167.2
289.15955	5039.3
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293.15369	3443.8
293.19064	4618.9
293.21127	2696.8
295.19183	2812.6
295.20593	12195.0
297.14914	6651.5
299.12808	6440.9
299.14349	2354.1
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337.21692	2700.0
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352.16254	3002.2
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355.1702	2645.6
359.1669	2531.5
365.17444	2546.9
367.19131	8006.1
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371.18478	5508.5
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376.20032	1921.7
377.17532	5679.3
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387.25345	3327.8
389.24713	7227.4
389.26962	5463.6
393.20657	9574.1
393.24277	9697.9
395.185	7546.7
395.22324	3405.8
401.21252	4244.4
403.1908	5850.1
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405.20428	3387.7
407.25867	16582.5
411.97635	2513.9
413.19473	2823.6
419.22305	3486.7
421.2012	6575.4
423.2164	2507.2
425.26871	11338.6
426.27423	2893.1
429.20602	3890.4
439.2124	8633.3
443.27985	8793.2
447.21686	11157.1
455.22208	6145.8
461.23151	3433.0
465.22693	7816.7
470.02432	2562.2
473.23227	14146.9
474.23425	2856.5
475.24615	2192.0
483.24188	3025.0
491.24396	15851.4
501.29883	3201.4
509.25293	7434.6
537.3006	2534.9
551.3006	2293.2
553.1582	1996.6
555.31293	4610.5
573.32385	2952.9
583.37933	3017.9
591.34882	9435.8
592.35394	2187.8
593.36285	3082.9
609.35858	36408.3
610.36139	12034.9
611.37323	3617.1
621.44556	2795.5
627.36865	72233.4
628.37079	18855.8
629.38464	6865.3
645.37933	75893.6
646.37903	21190.7
647.39307	4164.3
663.3902	34900.4
664.41803	8475.9
681.3996	3945.3
682.4342	12620.7
696.36481	2351.6
700.4436	23556.6
718.45343	7520.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XN
PEPMASS=718.415287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 291.1463); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XN
SCANS=4312
ADDUCT=[M+H]+
EXACTMASS=717.4079865092621
FORMULA=N/A
SPLASH=splash10-0002-0941010000-480d23ba4b21af058e13
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.05492	6166.0
103.05421	3959.1
104.07058	18244.1
105.06989	41637.9
106.07302	3489.7
107.04917	5676.2
107.08551	41310.9
109.06483	32126.9
109.10116	25774.5
110.0601	2404.2
111.04401	7702.1
111.08045	6407.7
112.37518	1727.8
113.02345	9269.2
113.05978	15535.7
115.03912	5139.1
116.07079	5331.1
117.06989	31733.8
119.04904	4005.3
119.08553	45402.9
120.08859	2057.2
121.06471	11985.2
121.10115	19009.6
123.04395	12421.1
123.08032	3409.3
123.11674	7855.0
125.0598	3101.8
125.09613	2863.7
127.07519	11294.7
128.07051	39906.7
129.05457	7472.2
129.06984	21725.2
129.07413	3402.4
131.04916	3740.0
131.08556	49639.2
132.08888	4092.3
133.06483	4387.0
133.10123	30034.2
135.08022	9380.8
135.11676	20437.6
136.81073	1843.5
137.05952	10778.1
137.09587	1982.6
137.33365	1972.6
139.07539	3420.1
141.05458	37195.1
141.06972	8355.5
143.08546	27338.4
144.08865	2143.9
145.06456	3850.9
145.09662	1476.7
145.1011	53117.9
146.08113	249154.0
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147.07997	15353.4
147.08492	5185.6
147.11679	23294.7
149.05977	6463.3
149.09602	4606.9
149.13243	17792.0
151.07532	2224.6
153.06981	2649.4
155.07024	25741.5
155.08548	26042.9
157.10123	32653.2
158.07277	2095.7
159.08049	7899.9
159.11684	31810.3
159.40619	1887.4
161.09619	6469.8
161.13258	20426.4
163.07529	11892.9
163.11191	3654.2
164.09175	37825.0
165.05469	27768.2
165.06937	1981.6
165.09093	3882.9
167.07036	20044.6
167.08548	11846.4
169.10115	18407.3
170.97813	2115.1
171.08063	10299.7
171.11682	28198.5
173.0961	14231.9
173.13231	16305.1
175.07515	2108.9
175.11172	4636.6
175.14795	15120.5
177.12727	8073.3
179.0853	6246.8
179.1066	2866.0
181.08577	6766.8
181.10114	20291.6
183.06522	38912.6
183.08116	2272.9
183.10124	2423.8
183.11676	26730.4
185.08086	7147.9
185.09589	7135.5
185.13245	26874.5
186.1357	2293.1
187.11186	6325.5
187.14809	51712.4
188.15184	4535.9
189.12723	6990.0
191.06995	5757.3
193.08595	3096.9
193.10114	16978.3
195.11668	25353.2
196.11957	2757.6
197.09581	7117.8
197.13258	21823.4
199.11169	8698.0
199.14809	13886.1
201.09106	2567.3
201.12721	6985.0
201.16327	4972.3
202.12955	2299.4
203.10696	1974.1
203.14267	2801.8
205.10072	5816.7
205.12216	7320.1
206.10966	2216.3
207.06531	6104.4
207.10107	2663.6
207.11691	17290.6
207.13777	3277.9
209.08078	6530.5
209.09602	4334.1
209.13237	20197.1
210.13518	3569.2
211.11191	6822.8
211.14827	13744.4
213.1273	8651.0
213.16364	8483.7
215.10683	2828.5
215.14325	6645.2
217.101	2016.2
219.11658	11740.6
221.1165	2960.7
221.13254	20971.6
223.11177	3733.0
223.14813	21788.9
225.07578	2465.8
225.12697	10486.6
225.16388	10114.7
227.14337	11182.0
227.17937	8040.1
229.1216	2484.5
229.1588	2518.5
231.11678	6768.0
231.13852	4079.6
231.22083	1946.2
232.12488	3609.0
233.13246	10591.8
235.09738	3107.3
235.11151	2387.1
235.14833	15120.6
236.1532	2412.5
237.12732	6108.7
237.16368	30561.7
238.16747	3358.1
239.1067	2760.6
239.14305	9012.5
239.17914	6255.6
241.12257	2641.2
241.15869	3530.1
241.19556	4462.0
243.10175	3970.8
243.11671	2943.1
243.13802	4489.1
243.17372	2347.3
245.13235	6050.7
247.14809	13715.2
249.12743	4949.1
249.16364	10338.1
251.14313	8967.7
251.17949	7130.7
253.12097	2420.7
253.15862	6764.3
253.19482	5346.5
254.16164	2565.3
255.13808	4459.9
255.1736	2389.5
257.1326	4758.8
257.15396	3228.9
259.13419	2222.0
259.14789	8291.5
261.11304	2689.6
261.12723	4810.8
261.16391	10643.1
263.14279	6951.3
263.17859	4740.8
265.15894	9745.7
265.1944	2786.9
267.13843	3168.8
267.17432	4331.0
269.11829	2383.9
269.13168	2625.0
269.1535	4086.7
269.19009	4046.2
271.14786	6319.2
271.16989	2908.9
273.14993	3670.3
273.16388	8654.5
275.12817	4981.1
275.14328	6504.0
275.16531	2022.2
275.17963	9017.0
277.1236	2373.0
277.1434	2632.2
277.15854	4697.7
277.19479	13520.5
278.19821	3229.7
279.1225	2263.3
279.13763	4545.4
279.17484	11108.2
279.21103	10622.8
281.15344	6018.0
281.19012	5929.3
283.16901	6587.4
285.1629	3063.4
287.17935	7437.6
289.15863	3035.1
289.19427	2757.6
291.12244	6004.9
291.13831	2199.5
291.1741	7328.6
291.21069	10912.2
293.13846	3701.8
293.15381	5510.7
293.2262	41178.0
294.23004	4795.8
295.14853	2233.3
295.16965	4570.5
295.2067	4695.5
297.16861	2585.7
297.18463	15312.8
298.18677	2893.0
299.16418	3760.0
299.1795	6467.8
301.19476	5773.9
303.17462	3446.8
303.21024	13835.9
304.21338	2631.4
305.15414	4303.6
305.18921	3366.2
307.16949	5398.3
307.20605	2753.5
309.13327	3166.5
309.16498	2017.2
309.18387	3385.8
309.22104	3788.4
311.16382	3035.1
313.19507	3855.2
314.20178	2696.4
315.1582	3098.7
315.21072	4539.7
317.15408	3355.8
317.17325	2694.5
317.1897	5154.5
317.22607	5184.5
319.17007	2898.3
319.20563	6683.6
319.24164	5490.8
321.18533	2986.4
321.22165	17592.6
322.22498	4692.2
323.16202	3213.0
323.19952	3491.1
325.14282	2840.3
325.16028	2480.1
325.17963	3004.7
327.15848	4586.4
327.21228	2660.2
329.19144	2450.0
331.16934	3530.1
331.20602	5330.6
332.91888	2405.7
333.18515	3103.2
333.22034	3450.2
335.20126	3327.0
335.23669	15426.0
337.25269	5293.7
339.21216	2607.6
339.23172	6761.2
341.15472	2280.3
343.17068	3457.5
347.16425	3340.7
347.20169	2362.6
351.23346	2202.8
353.1748	2654.1
353.22668	1425.3
353.24774	36133.8
354.25043	6847.3
355.24182	8206.8
355.26083	2199.1
357.2218	3862.7
359.16293	2660.8
361.18027	3428.0
363.17889	4605.2
371.185	6013.1
373.25253	7159.9
375.1962	3262.5
379.26392	4835.3
389.1955	3678.4
391.18869	2930.5
391.26346	15425.6
397.19952	3507.1
397.25201	2071.1
398.12186	2208.4
399.23337	3400.1
413.28381	4722.8
417.24487	2558.8
417.27893	3525.9
425.26868	3431.4
427.22736	2338.6
431.29434	4390.2
435.25034	2687.2
439.4668	2480.4
441.22571	2431.1
443.25986	2545.2
445.23636	7632.2
447.34735	2288.4
449.30362	3671.6
450.3056	2228.9
457.31116	2375.9
459.28543	2846.8
461.26892	3481.1
463.24869	10492.1
464.25116	2274.4
465.2774	6583.0
479.27859	4276.0
481.25711	12257.3
483.28937	12518.0
484.29153	3856.4
499.26877	4257.4
501.29993	38386.0
502.3024	5187.1
503.31577	2399.9
519.31036	104061.0
520.31482	24717.2
537.32098	85128.6
538.32489	21114.3
555.33197	17664.6
556.33405	3357.5
579.33594	2302.1
625.12543	2613.6
646.37659	2538.3
682.39526	7366.0
700.40417	11596.3
701.40869	4356.9
718.41644	34017.0
719.41943	9658.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XO
PEPMASS=719.435832
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 292.1668) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XO
SCANS=4313
ADDUCT=[M+H]+
EXACTMASS=718.428531963425
FORMULA=N/A
SPLASH=splash10-0adi-0952001000-87cc112cb56ed35eb59f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.0596	56566.1
103.05412	72945.6
105.03345	42844.7
105.06987	993261.0
106.07317	45369.4
107.0491	571770.4
107.08551	1223905.5
108.05234	24530.7
108.08878	44978.6
109.0648	374033.0
109.10118	965486.2
110.06804	21927.5
110.10448	52165.0
111.04404	116083.6
111.08047	272764.4
111.11684	204308.9
112.42111	18930.1
113.05972	117659.0
113.09614	38491.9
115.05411	95246.9
115.07558	26029.3
117.06984	530136.2
118.07301	41923.0
119.04906	61226.1
119.08553	853910.7
120.08856	37015.0
121.02825	47550.5
121.06475	1193747.8
121.10112	1086720.6
122.06797	57745.0
122.10417	49540.3
123.04401	146404.7
123.08041	330902.4
123.11676	870066.5
124.11988	39373.1
125.05965	338362.1
125.09608	52954.4
126.06269	21358.9
127.0752	43267.4
127.11185	29521.4
128.06204	56825.7
129.06979	598775.1
131.04912	105307.4
131.08549	1267313.1
132.0889	82234.7
133.06471	636245.8
133.1011	703063.6
134.10422	29378.5
135.04398	66211.2
135.08035	421192.3
135.11674	328953.3
136.08376	24361.8
136.12007	27572.0
137.0596	121825.2
137.09602	400644.0
137.13243	1272354.5
138.13577	71800.7
139.07526	314862.5
139.11166	398893.2
141.05458	33998.8
141.06978	184058.3
141.09099	42358.6
141.12717	24492.5
142.07796	25518.9
143.07016	109191.4
143.07985	28012.3
143.08548	544824.6
144.08871	38976.5
145.06006	14855.1
145.0647	550706.3
145.10112	726586.6
146.06781	18553.4
146.10457	42568.4
147.04373	19522.1
147.08035	865154.8
147.11676	895070.0
148.08369	59496.0
148.11993	39882.8
149.05966	119307.3
149.09604	309741.2
149.13248	636924.9
150.13574	42650.9
151.07521	247572.4
151.112	85042.0
151.14799	24806.8
153.06992	85337.5
153.09091	58917.6
153.12737	79620.4
155.07103	23785.1
155.08553	379177.8
155.10661	30306.4
155.14255	27455.8
157.0647	122725.6
157.08598	41267.0
157.10123	624355.4
157.12247	23588.9
158.07272	23037.7
158.10437	45358.3
159.08037	428588.6
159.11682	423701.9
160.12036	23964.7
161.05972	44844.8
161.09604	443650.4
161.13243	295643.2
163.07526	170529.1
163.11165	312943.7
163.14813	320462.4
165.05423	24036.7
165.06975	66633.8
165.09108	189805.1
165.12743	591421.9
166.13081	20548.8
167.07011	81647.4
167.08545	295718.4
167.10661	58966.7
167.14301	105823.9
169.06467	44775.1
169.08585	118761.7
169.1011	465089.9
170.10402	22711.2
171.08032	473598.3
171.11673	373984.0
172.08351	22142.2
172.12001	29652.2
173.05931	29622.5
173.09605	532446.6
173.13245	703067.6
174.13599	37456.1
175.07526	161026.7
175.11174	332859.4
175.1481	400985.8
176.15221	30963.1
177.09097	367621.1
177.12711	108842.4
178.0943	24778.0
179.08556	179340.1
179.0997	19131.3
179.10638	110173.2
179.14302	58414.2
181.08586	43383.9
181.09381	29452.0
181.1011	368370.5
181.12244	95532.6
183.08026	158869.5
183.10194	135230.6
183.11665	418237.2
183.1382	24797.9
185.09601	402920.7
185.13222	229179.9
186.10378	75535.6
187.07536	70834.4
187.11177	395269.0
187.14815	129639.4
189.09093	158803.5
189.1273	386925.9
189.16379	183560.6
191.07043	30311.7
191.08513	36930.1
191.10661	287042.9
191.14293	1563353.0
192.09344	21872.6
192.1465	84732.6
193.08595	60724.9
193.10121	259513.9
193.12222	57025.8
193.15875	79372.8
194.10883	37602.4
195.08046	148486.5
195.10226	138942.8
195.11668	438902.6
195.13824	21061.3
196.08824	26767.8
196.12054	34027.2
197.09601	555588.8
197.11707	74023.7
197.13239	286614.4
198.09906	18962.8
198.13608	18452.0
199.0751	28628.5
199.11159	402467.4
199.14809	365585.5
200.11401	20319.6
200.15146	35118.0
201.09081	152933.2
201.12703	161246.7
201.16368	109539.5
202.09328	20616.6
202.13116	27191.3
203.08525	36076.9
203.1067	240069.6
203.14302	72000.7
203.8134	19652.0
204.0929	21382.5
205.10127	226099.1
205.12239	143159.8
205.15894	151468.0
206.10919	33006.9
207.08031	28317.0
207.10126	51622.7
207.11678	324439.2
207.13763	49754.8
207.17438	62170.7
208.0885	25097.1
208.12033	49701.4
209.09575	166229.4
209.11684	68059.9
209.13257	344529.6
209.14278	31167.2
209.14455	24908.2
209.15327	186071.6
210.13647	27982.5
211.07504	21691.7
211.09692	21116.7
211.11162	313802.3
211.14789	226473.8
212.11844	17994.1
213.09056	91384.9
213.1274	277637.6
213.16382	144051.1
214.13057	27869.0
215.08557	23856.7
215.10687	245537.3
215.1431	225693.4
215.17897	104782.7
216.11067	21801.1
217.10101	67376.8
217.12256	168633.3
217.1588	478390.0
218.12595	27155.3
218.16231	18099.4
219.10172	95548.8
219.1169	245015.4
219.13803	65825.5
219.17482	40917.1
220.1217	19423.6
221.09613	120879.8
221.11739	167660.3
221.13252	237832.7
222.103	23900.0
223.1118	633931.3
223.13298	52823.3
223.14799	130857.0
224.11531	50643.5
225.09108	38522.2
225.11673	34591.0
225.12732	313736.8
225.16374	206488.7
226.13394	63417.7
227.10617	101789.8
227.14281	162263.8
227.17943	44524.9
229.12227	106400.6
229.15839	49900.6
230.10922	22042.5
231.10187	28314.5
231.11656	106463.4
231.13815	66747.1
231.17461	64956.8
232.1246	37302.1
233.0961	38030.5
233.11714	62498.3
233.13251	137947.7
233.15353	83614.6
233.18948	34532.6
235.11211	166469.9
235.13278	282851.6
235.14803	129358.5
235.16893	226723.4
236.13623	22181.4
237.0914	22944.7
237.1274	612139.4
237.16357	95761.4
238.13206	59243.4
238.44678	19978.9
239.10637	73148.3
239.14299	486785.9
239.17938	76300.2
240.14619	34912.6
241.12231	462285.1
241.15833	187908.4
241.19449	41319.9
242.12547	31302.4
243.11687	41111.4
243.13763	137007.3
243.17422	339003.1
244.17758	47621.0
245.09683	31165.5
245.11887	39104.2
245.13249	126822.8
245.1541	41029.6
245.19016	23224.5
246.1366	30180.4
247.11177	125910.0
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247.14795	155828.1
248.11742	31465.4
248.15163	37112.0
249.12726	173845.7
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249.16362	75734.5
250.13347	31434.2
251.10637	48156.5
251.14296	167044.1
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251.17897	59404.9
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253.15849	99495.0
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255.17397	73963.6
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260.13657	39536.5
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262.15283	19340.6
262.18906	43208.5
263.10623	31809.8
263.14337	230246.7
263.17957	50138.3
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266.16321	21405.7
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269.13116	20952.7
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275.12845	37023.6
275.14291	227694.8
275.17908	71635.9
275.20059	159016.4
276.20377	32370.2
277.12213	77417.2
277.14441	31294.4
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277.19522	71392.3
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279.15973	33628.7
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283.16934	95755.4
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287.20038	145044.1
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289.14383	28281.2
289.1586	147053.0
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291.13806	129758.9
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291.20996	43633.0
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293.16888	27505.3
293.17429	16517.1
293.18997	97983.6
293.21054	52835.9
293.22644	45757.4
294.15765	32296.9
295.13315	30993.8
295.14877	29244.3
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295.18994	61442.5
295.20499	251626.2
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297.14816	55859.7
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297.22186	26607.3
298.71124	19056.4
299.14548	89918.9
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299.17963	67645.5
299.20023	51672.8
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301.15894	244804.3
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302.16251	50958.3
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303.17422	63377.0
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305.15384	93572.2
305.19016	51464.2
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307.13254	27897.9
307.15265	25517.4
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385.17944	26910.2
385.21576	50190.2
387.19519	141172.3
387.25418	24760.9
388.25824	22729.6
389.21155	67972.4
389.24753	29329.3
389.26862	127988.6
390.27325	39688.9
393.24252	27354.2
395.19995	28538.8
395.22116	146610.5
397.19907	147558.6
398.20367	24690.4
401.21164	27505.9
403.22696	81162.4
403.26205	23949.4
405.20575	189411.7
406.20822	30893.3
407.22113	81717.3
407.25729	34175.7
411.23148	33578.9
413.21036	80073.6
415.22638	27919.4
419.22171	32222.6
421.23798	68222.2
423.21463	164384.4
424.21875	24087.0
425.27063	25244.1
427.22586	25066.5
429.24191	72053.4
431.2218	214770.0
432.22607	31644.4
439.22687	95500.9
441.22641	55539.4
445.23688	44981.4
445.27429	33120.2
447.2533	59494.8
447.28931	28992.7
447.34668	34194.0
449.2319	390453.3
449.28192	22653.0
450.23514	60424.1
453.24213	21575.7
455.258	44333.5
457.23709	279732.9
458.241	44689.9
459.25323	34877.9
461.30499	35536.5
463.24826	68376.4
467.24228	90517.4
468.24487	23208.7
473.26804	50154.8
475.24789	478720.6
475.28156	22693.5
476.2514	64943.3
478.30573	34945.9
479.3136	28416.2
487.3212	66218.8
489.29776	24939.3
493.2583	366577.8
494.26163	53308.9
501.26675	23287.9
503.31476	50068.7
511.26822	55708.3
521.30151	41454.4
527.27765	39122.2
539.31586	59332.4
545.28882	33123.0
555.30847	37360.3
557.32697	79997.6
565.36664	34906.7
575.35181	150559.9
576.35645	27342.9
583.37769	43068.2
585.35645	59840.9
586.36304	30897.3
593.36249	524821.6
594.36627	139550.3
605.69977	22590.0
611.37299	1376284.9
612.37628	440895.5
629.38342	1704390.2
630.38666	474514.2
647.39404	616301.8
648.34943	26842.2
648.39862	150087.5
665.40509	127357.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XP
PEPMASS=720.430887
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 293.1619) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XP
SCANS=4314
ADDUCT=[M+H]+
EXACTMASS=719.42358714698
FORMULA=N/A
SPLASH=splash10-004j-0951000000-5a34401e4fcf93196439
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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102.05497	38926.7
103.05425	2163.7
103.07542	6524.9
105.06993	30401.1
107.04908	5136.6
107.08556	43200.4
108.04431	3423.8
108.08082	3549.1
108.08889	2944.9
109.02839	2410.6
109.06484	25132.0
109.10126	34588.4
110.0601	3724.6
111.04407	5038.9
111.08051	32699.2
111.64095	2205.9
112.07561	2853.4
113.05963	4514.7
113.09609	185238.1
114.09951	7269.9
115.03898	4357.4
115.05439	2556.1
115.07538	8614.5
116.07066	10748.9
117.06976	8591.1
119.08556	45144.7
120.06561	3275.1
121.06463	11841.2
121.10116	29290.1
123.08043	64956.1
123.1168	15447.9
124.07596	3152.2
125.05984	17419.1
125.09612	351981.2
126.09943	13621.7
127.03917	2756.1
127.07538	4234.5
127.11155	7950.6
128.06216	4000.4
128.07076	4558.8
129.05478	6287.8
129.06976	6397.1
130.07791	2631.2
131.08548	49011.1
133.0647	5078.9
133.10124	56167.6
134.10446	2893.8
135.08038	31901.7
135.11685	14430.4
136.08368	2446.2
137.0961	70422.4
138.09158	2925.1
138.09926	4671.2
139.03899	2081.5
139.07535	27130.1
139.11176	37454.1
141.09096	114678.4
142.07762	2272.5
142.08649	10043.8
142.09421	5903.4
143.08548	33308.9
144.10179	5117.3
145.06479	3362.8
145.10118	228755.4
146.08121	7148.5
146.10451	15642.6
147.08049	10332.9
147.11684	54836.0
148.12073	2159.4
149.05954	3335.6
149.09622	48248.4
149.13275	4512.8
150.09117	2438.0
150.09879	3310.7
151.07564	12299.6
151.1118	46750.3
152.11497	3278.9
153.05467	7212.9
153.09102	39988.1
153.12749	4111.1
154.08626	2605.6
155.06995	2652.8
155.08537	13086.1
155.10681	13074.3
156.09346	4021.6
157.10126	43197.6
157.12225	2791.6
158.10481	2705.2
159.08047	16835.0
159.10213	2319.0
159.11691	57295.0
161.09604	25826.3
161.13257	18490.9
163.07544	9278.7
163.11179	34103.2
165.09103	22046.2
165.12732	14642.3
166.12263	2538.5
167.07048	9445.0
167.08594	3318.6
167.1068	14902.6
169.0862	6092.9
169.10117	27162.3
169.12212	7098.7
170.08151	2844.6
171.11684	55621.8
172.11987	2482.4
173.02124	12278.5
173.09607	22152.2
173.13243	24050.6
175.07501	2520.9
175.11177	65387.9
175.14798	3478.9
176.10664	3819.5
176.1149	4598.0
177.09099	18701.1
177.12743	18331.4
178.12257	11525.4
179.10657	37477.3
179.14302	11035.3
180.1456	2675.2
181.0862	10270.4
181.101	11922.6
181.12186	12141.6
182.10928	3320.3
183.10181	19144.8
183.11684	75312.9
184.11954	5469.1
185.08084	12448.3
185.09578	5258.7
185.13251	73259.0
186.13559	4341.6
187.11171	19199.9
187.14813	21789.1
188.15178	2624.0
189.09091	8050.3
189.12743	37560.2
189.1642	4650.8
191.1066	32719.6
191.14314	6156.2
192.13818	5148.7
193.08601	7744.8
193.10117	6214.3
193.12222	13182.6
194.10889	2509.4
195.06552	2128.7
195.10161	9018.3
195.11674	28448.7
195.13759	12999.0
196.12514	4191.6
197.13246	65959.3
198.13644	6797.1
199.09671	11533.8
199.11147	11811.5
199.14804	53832.7
200.15146	3047.8
201.12727	21020.8
201.1637	5020.5
203.10695	11684.1
203.1429	11540.6
205.12253	34006.4
206.11758	14669.7
206.12593	2981.5
207.10178	16867.0
207.1171	9119.7
207.13799	143360.4
208.13307	4031.6
208.14153	13814.2
209.08041	2274.8
209.09619	2165.9
209.11728	10466.7
209.13246	32452.0
210.13768	1886.8
211.11159	6879.8
211.14807	37046.4
212.15166	3283.0
213.12738	17443.9
213.16385	35163.5
214.16776	3658.0
215.1073	3674.2
215.14308	16314.6
215.1796	75747.3
215.18979	4437.0
216.13774	3081.3
216.183	9919.3
217.12225	7338.4
217.1588	10111.6
219.1017	13774.8
219.1174	4017.6
219.13808	13514.0
220.12434	2743.2
220.13322	15408.9
221.11758	8585.1
221.13269	16482.0
221.14226	2135.3
221.14406	2033.0
221.15385	17303.1
223.11159	2937.1
223.13303	12036.9
223.14821	28218.0
224.1523	3137.7
225.07591	3481.5
225.11221	2838.9
225.12741	9101.9
225.14841	6670.6
225.16389	98019.6
226.16742	7324.1
227.09155	2674.5
227.14302	17352.6
227.17955	10449.5
229.12239	9969.9
229.1588	13879.5
231.13817	15915.3
231.17467	13488.5
233.11739	15791.3
233.13269	7882.7
233.15399	6938.5
234.13959	3477.6
234.14999	3321.5
235.09561	2195.5
235.13319	8782.5
235.14838	18140.1
235.16943	4687.3
236.15485	3290.6
237.11275	2183.0
237.12755	6613.4
237.14865	23050.1
237.16386	23690.9
238.14397	41216.2
238.16795	4254.1
239.14449	13595.4
239.16429	65561.0
239.1794	15205.3
240.16811	6203.2
241.12221	3099.9
241.15849	11819.6
241.19534	9236.2
243.13824	6856.5
243.17442	58116.9
244.17815	7400.5
245.11821	3004.5
245.13243	3459.7
245.15392	6886.5
245.19009	5012.9
246.1396	3219.8
247.1344	4021.2
247.1483	15180.2
247.16951	2815.2
247.2054	20815.2
248.15472	2998.6
249.11259	3710.6
249.12775	4175.8
249.16364	19894.8
251.12798	51663.4
251.14288	8013.5
251.16577	4685.5
251.17914	31719.6
252.13164	5415.2
252.14662	2830.6
252.15965	7189.8
252.18323	3029.2
253.14615	2538.0
253.15814	12057.2
253.19484	16372.1
255.13806	3792.5
255.17433	7819.0
257.13232	2789.4
257.15436	5330.0
257.18997	37926.9
258.14883	3712.2
258.19379	4831.9
259.14832	7146.5
259.1694	4150.8
259.20551	4247.0
261.03705	23495.3
261.14984	3588.7
261.16315	12679.4
261.18509	7057.7
263.14285	5874.6
263.17932	12570.6
265.14352	6197.5
265.15891	10556.5
265.19519	12477.4
266.1647	3194.5
267.17407	9754.8
267.21054	6457.7
269.1384	4309.1
269.19009	24233.4
271.14825	2277.4
271.16949	4360.7
271.20615	3782.8
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275.14322	4106.2
275.1792	7837.6
275.20081	13813.4
276.15988	5868.7
277.15933	9563.1
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277.19543	11438.0
279.15936	8122.5
279.17453	13805.9
279.21106	6951.0
280.19095	103598.0
281.13828	4071.0
281.15399	3214.1
281.19269	14223.1
283.15448	21285.5
283.1687	4821.4
283.20557	12590.2
284.15671	2808.2
285.18439	3728.4
285.22189	3437.0
287.17972	5838.4
287.20084	6143.7
289.15857	4522.3
289.18005	3451.3
289.19427	11258.9
291.1745	10574.9
291.21088	9000.6
293.17511	2898.0
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293.22684	4099.6
295.20581	17403.9
297.18509	4658.2
297.22162	8465.2
298.22498	2492.0
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301.19553	8658.4
301.21637	8918.7
302.16623	2741.9
303.17456	4488.9
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305.18985	6758.4
305.228	2626.6
306.17001	5770.6
307.16953	5262.2
307.20532	8188.1
308.18579	63177.9
309.18784	9748.6
309.22131	6667.9
311.20029	4577.3
311.23761	5188.4
313.19595	6440.6
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315.17499	4086.5
315.21103	3832.9
316.21677	3114.0
317.19003	7953.4
317.22696	4514.7
319.2056	10495.7
320.99921	2647.9
321.22171	7878.3
322.20129	6002.2
323.20087	2527.1
324.181	5117.0
325.21613	3894.1
327.21194	4437.3
327.23233	5884.5
328.21915	3868.3
329.18961	5620.7
329.22632	3087.5
331.20609	5181.9
331.23825	2712.7
333.18533	4493.3
333.22153	7396.8
335.07385	36081.0
335.20099	5951.6
335.23587	3388.8
337.21548	4080.6
339.2312	4456.3
340.21158	28235.0
341.21326	3046.0
343.24323	2867.9
345.22098	5604.8
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349.21643	9580.3
351.23257	5565.8
352.17569	5313.1
353.24713	3094.7
359.23694	4151.1
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361.25278	6210.8
362.25729	2898.8
363.19528	4299.1
363.23215	5129.9
367.22729	6663.7
367.2637	6417.3
369.22217	3446.9
369.26282	3297.9
371.23541	2348.1
373.254	2631.4
375.26804	4336.9
379.22568	3032.9
379.263	2581.4
384.20248	12107.2
387.2319	4707.6
387.26929	5043.0
389.2478	3349.0
393.27844	4524.4
399.2504	4416.7
399.27173	3583.9
411.28986	4710.7
417.27881	6248.5
420.25461	2598.0
425.30661	3209.0
431.29523	6838.2
437.3067	2677.8
443.29514	10696.5
447.34665	2452.0
449.30542	10416.1
450.31006	3146.7
457.30981	5197.7
463.32037	5648.9
466.25928	3059.0
475.28931	2937.9
475.31931	11954.2
476.32468	2866.0
478.33105	2922.9
481.32892	10757.8
489.33582	2976.0
493.29688	3820.9
493.3316	12998.0
494.32904	4244.7
507.31235	2669.7
507.34604	10178.2
508.34915	2812.3
513.3573	4282.9
519.30933	3282.4
519.72864	2345.7
525.35547	11391.4
526.3609	5148.6
539.37207	3986.8
550.35168	4105.8
557.38519	5935.6
564.37012	4559.8
582.37787	3575.5
594.37927	4259.6
598.40973	4388.7
608.39441	6226.1
626.40466	8754.6
640.42346	14202.3
641.42096	3129.0
658.43121	26256.6
659.43671	4232.5
676.44092	6412.6
681.92786	2698.6
693.95563	2726.4
720.17462	5111.5
720.57019	3739.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XQ
PEPMASS=720.432485
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 293.1635; sirius atomic difference: 17C, 25H, 4O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XQ
SCANS=4315
ADDUCT=[M+H]+
EXACTMASS=719.425185333164
FORMULA=N/A
SPLASH=splash10-01t9-0951000000-481558b80a96b3a9bfdc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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101.10525	1679.4
102.05507	5570.6
105.07008	4640.7
107.08568	10394.2
109.06495	4487.3
109.10117	3998.4
111.0806	5065.5
112.67531	1571.8
113.09619	33368.5
117.46069	1884.4
119.08576	10598.3
121.10128	7632.5
123.08061	11768.3
125.05983	2339.7
125.09627	36704.2
127.11189	2682.0
131.08557	5322.1
133.10121	10701.3
135.08052	5656.7
135.11691	3359.0
137.09619	9545.5
139.07547	4530.9
139.11182	3997.6
141.09114	14623.1
143.0856	4621.0
145.10135	18616.4
146.0811	1681.8
147.08049	2182.2
147.11682	7330.0
147.35652	1656.5
149.09624	4455.4
151.11183	2951.3
153.05511	1869.9
153.09109	3013.3
157.10133	8176.7
159.08076	2025.5
159.1171	10535.8
161.09599	3292.7
161.13242	4136.8
163.1114	2484.2
165.09093	2318.5
165.1275	2301.1
169.10135	6096.1
169.21193	1707.2
171.1169	8746.5
172.09665	3205.8
173.02095	2005.0
173.0961	3707.0
173.13263	5214.9
175.11188	7390.3
177.09076	3622.2
177.12747	3136.9
178.12251	2039.7
179.10675	3715.6
181.10097	2036.7
183.10175	6967.7
183.11699	14739.3
184.12044	2102.7
185.13258	15872.1
187.11214	2853.4
187.14838	4491.5
189.0909	2009.2
189.12759	5576.7
191.10686	3153.5
191.14284	1948.2
193.08577	2267.2
195.11711	6174.7
195.13802	1987.9
197.13243	9656.5
199.14792	5704.7
201.127	3957.3
201.16356	1903.3
203.14351	2783.4
205.12262	4493.5
207.10168	2628.6
207.11739	3770.1
207.13831	10268.2
209.1324	6760.2
211.14825	4891.6
213.12758	6285.4
213.16374	3463.2
215.14359	3241.6
215.17992	15770.4
219.10165	3265.6
221.13286	4189.4
221.15309	1897.6
223.14861	5898.9
225.12791	1994.8
225.164	15825.2
227.14316	3154.9
231.17458	2137.7
233.11743	2582.9
235.14879	3856.2
237.149	2135.9
237.16364	3209.5
238.14383	3894.1
239.14378	2656.0
239.16435	4846.5
241.15805	2039.0
243.17485	11702.0
245.1416	1691.7
245.1539	2395.5
247.14848	4346.7
249.16408	6614.5
251.12802	8409.1
251.14223	2713.2
251.17966	2449.1
253.19458	2118.6
255.17438	2688.6
257.19012	12283.7
261.03622	2335.0
261.16403	3364.0
263.17938	3841.1
265.15802	1730.2
265.19528	5670.2
267.17453	3028.5
269.1904	7335.8
275.17963	2772.1
275.20123	3517.5
277.1954	3661.1
279.21176	2423.8
280.19131	7621.0
281.19131	3399.2
289.15973	2720.6
289.1954	1949.9
293.19031	3779.3
295.20544	3642.2
301.19461	2876.2
307.20618	3313.2
308.18588	4961.8
317.19089	2634.7
319.20569	4519.9
321.22049	2016.6
331.20605	2094.7
335.0733	2389.1
335.20081	2317.1
340.21228	1705.9
347.23599	2322.8
349.25262	2142.6
351.23367	3692.4
361.25266	2274.7
367.26358	3135.7
384.20255	3009.4
387.27014	2011.0
393.27896	1828.2
395.22263	1933.1
411.28864	3414.9
423.29053	2374.8
427.24921	2801.2
437.30728	2068.9
449.30615	3678.5
450.30887	1890.5
472.75739	1941.7
475.32034	2395.3
481.33133	3990.4
482.61691	1860.6
493.29968	2529.4
493.33237	3668.7
506.86465	2024.9
525.35852	4520.1
550.35272	2829.4
582.37939	2610.6
585.63501	1767.0
598.41052	5927.0
626.40759	2803.6
648.15808	2576.8
658.42767	2761.6
720.17859	4818.7
720.45544	2328.7
720.56592	2451.2
721.1839	3521.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XR
PEPMASS=721.451798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 294.1828) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XR
SCANS=4316
ADDUCT=[M+H]+
EXACTMASS=720.44449787326
FORMULA=N/A
SPLASH=splash10-0api-0930000000-9930c1c41d2e29c41d06
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05411	31322.8
105.03344	10617.4
105.06984	372996.7
106.07316	20597.5
107.04906	238562.7
107.08546	569276.2
108.05237	6357.1
108.08881	19402.9
109.06476	316269.7
109.10115	263335.3
109.12934	4615.6
110.06812	13143.3
110.10432	9356.5
111.04396	26083.4
111.08039	129413.0
111.11685	41873.8
112.08381	5100.2
113.05966	34228.3
113.09597	20459.3
115.05408	44212.8
115.07531	11472.4
116.0575	4313.8
116.06178	6220.4
117.06979	318472.3
117.86062	4519.9
118.07314	15046.8
119.04904	41100.7
119.08549	312601.8
120.08875	22077.3
121.02831	9652.3
121.06468	161765.4
121.10108	352659.8
122.06821	5797.7
122.10439	20692.5
123.04385	34340.2
123.08036	138161.4
123.11672	194002.9
124.08372	9460.3
124.1201	12172.3
125.05965	92551.0
125.09604	58498.6
126.06282	7161.9
127.0752	44186.4
128.06194	21661.4
129.06978	191411.8
129.09099	7126.4
130.07298	17097.3
130.07732	5454.0
131.04901	111153.8
131.08545	384679.9
132.05254	5380.4
132.08865	18024.8
132.09331	6364.4
133.0596	11288.9
133.06467	228496.4
133.10107	317020.3
134.06792	9193.2
134.07245	79361.7
134.10439	16923.8
135.04405	6386.7
135.07524	10545.7
135.08029	177559.5
135.11163	9148.8
135.11668	161536.9
136.08388	13295.4
136.12007	9397.8
137.05968	40105.2
137.09601	125198.1
137.13237	276064.3
138.09933	6023.0
138.13571	16081.2
139.07512	47398.0
139.11159	106492.6
141.05472	8517.1
141.06969	83784.9
141.09085	43339.5
143.07018	31902.6
143.08546	220596.1
144.05705	8534.0
144.08841	7102.4
144.09344	6945.8
145.06468	122525.1
145.10104	295357.0
146.10434	15724.9
147.04399	12305.3
147.08035	161151.4
147.11668	245494.5
148.08348	10539.6
148.11983	9996.3
149.05963	32838.1
149.09605	136240.1
149.12639	10814.0
149.1324	225992.7
150.09929	13585.6
150.1358	16396.4
151.07529	72630.0
151.11166	61306.5
153.06978	28387.4
153.09097	82956.7
153.12726	13935.3
154.07768	12122.4
155.08543	149602.2
155.10651	23576.4
155.14287	7022.5
156.08865	14146.5
157.06467	66858.7
157.08615	6310.8
157.10117	217819.5
158.0679	7353.8
158.10414	14975.8
159.08035	176518.5
159.11678	171280.6
160.11984	9242.0
161.05948	16980.9
161.09599	154462.4
161.10274	7984.6
161.13246	94903.8
162.09911	6991.4
162.1355	10566.2
163.07512	56410.7
163.11163	115074.8
163.14798	105938.6
164.15141	8425.7
165.06953	25916.6
165.09093	55948.2
165.12727	143734.2
166.07787	8927.9
166.13071	11955.2
166.5137	5092.8
167.07005	12820.4
167.08549	97534.0
167.10646	32735.8
167.14275	35098.3
168.09366	8611.6
169.0648	25475.5
169.08597	40856.2
169.10106	213189.3
169.12196	9124.3
170.1042	17374.2
171.08034	85611.1
171.10138	12859.5
171.11668	164033.9
172.12003	17428.7
173.05974	9837.9
173.09602	94309.8
173.13235	160884.3
174.13573	11936.2
175.07533	43706.2
175.11169	102800.9
175.14803	154459.1
176.11496	7294.7
177.09091	136426.5
177.12726	43278.9
178.07741	12060.4
178.09419	11017.2
179.08577	38387.7
179.10648	104748.8
179.14261	18151.0
180.09351	6953.4
181.06444	19076.0
181.08548	14159.0
181.10104	142001.1
181.12202	34465.2
182.10324	6454.9
183.08029	116584.8
183.10139	16454.0
183.11674	213519.2
184.08318	7306.4
184.1194	9343.1
185.05946	24174.4
185.09595	149518.2
185.13242	138973.8
185.14015	2864.1
186.09923	6288.6
186.13533	11936.5
187.07541	28135.9
187.11163	128349.3
187.14798	53209.5
188.11476	6826.0
189.09064	62254.2
189.12715	88441.5
189.1637	53681.3
190.16718	5646.2
191.08492	8347.8
191.10651	60106.9
191.14282	141409.1
191.17941	6781.7
192.14624	14925.7
193.08636	26518.6
193.10098	67466.8
193.12195	47000.3
193.15869	25110.5
194.12508	6028.4
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195.10187	45594.8
195.11658	99941.5
195.13766	14476.9
197.09605	76380.8
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197.13203	83221.0
199.07523	16771.8
199.11143	122639.0
199.1479	90586.9
200.11485	5988.4
200.15143	7897.5
201.09082	105344.7
201.12718	102922.9
201.16353	60867.2
202.09428	5726.2
203.06992	9643.6
203.09747	7129.3
203.1064	93963.4
203.14307	44708.7
203.1792	11657.6
204.11044	7437.7
205.08591	12473.3
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205.12221	146089.0
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206.10948	6351.3
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207.10146	8272.0
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207.13745	32124.5
207.1741	13728.8
209.09579	96159.6
209.11711	22284.5
209.13235	72540.3
209.15341	37672.8
210.09926	8257.2
210.13551	7532.9
211.1116	176857.2
211.13293	9906.7
211.14789	67528.0
212.11496	11349.8
213.09081	18227.3
213.12718	77290.2
213.16359	35945.1
214.13068	8720.4
215.1067	46949.4
215.1431	46690.4
215.17955	32360.8
217.10097	13266.9
217.12251	47956.7
217.15862	74609.3
219.10196	16581.4
219.11697	43226.2
219.13789	75144.2
219.17464	10646.3
221.09633	14582.1
221.11676	32455.0
221.13255	72878.4
221.15344	20072.5
222.13951	6832.4
223.11189	28066.2
223.13271	105264.5
223.14801	82434.8
223.16879	6568.9
224.15176	8125.0
225.09084	17140.3
225.12737	45135.5
225.16394	48647.1
227.10652	174304.1
227.14302	41621.8
227.17955	38183.5
228.11017	10513.9
229.12228	253687.3
229.15846	20456.9
230.12532	26121.7
231.11703	25878.3
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232.14133	11773.6
233.09579	7008.4
233.13292	36336.0
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233.63028	5312.9
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235.13252	14719.4
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245.19025	24431.9
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247.13266	61827.7
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250.15149	16526.5
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259.20532	21929.5
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261.14844	17034.8
261.1626	24904.9
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263.14322	22760.1
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263.20004	9670.5
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267.159	66144.3
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277.21637	11959.5
279.13776	15615.0
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283.20572	7764.2
284.17233	5966.3
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285.22052	9646.1
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287.2001	20848.5
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293.22675	8878.4
294.15619	7769.9
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297.16498	8398.6
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297.22095	11037.0
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299.1795	8705.7
301.1586	17868.1
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301.19479	12071.3
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303.15845	11776.6
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312.16763	8503.0
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315.17468	9127.6
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319.16931	21934.0
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319.20636	13839.3
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321.22086	9264.6
323.2009	6258.3
324.20538	6010.3
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327.15808	6049.1
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327.19479	12361.0
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335.20023	22623.3
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339.19525	16679.6
339.21384	6148.9
339.23242	14566.0
341.22662	5925.8
343.17065	6835.4
343.20645	10660.4
345.18567	24485.9
347.18213	6983.0
347.2002	18580.9
349.21622	6317.1
349.2518	16283.6
351.23111	10212.2
353.17285	7938.8
353.21088	13839.6
355.18951	48699.4
355.20724	7250.8
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357.24127	8783.8
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368.26566	9044.5
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375.25189	6563.1
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379.26282	7491.1
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383.25876	13890.8
385.27359	86730.4
386.27643	10470.1
387.23105	6681.2
389.21091	19593.1
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397.27399	13931.5
399.21555	6919.4
401.2688	15417.9
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404.28757	6473.6
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413.24933	7293.5
415.22507	10976.0
417.2782	6310.1
419.25739	5715.8
419.29245	8924.8
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429.24011	7576.9
433.23544	25493.4
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443.78683	5448.1
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471.28662	8935.8
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478.2684	7270.8
491.31519	8438.3
495.27328	37163.9
497.30859	5823.5
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577.36633	17361.9
595.37769	67769.1
596.38019	17845.8
613.38885	103340.1
614.39264	33762.8
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632.40247	21798.1
649.4093	35810.6
650.41351	11700.7
667.41821	25038.6
668.42249	8513.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XS
PEPMASS=722.374604
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 295.1056) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XS
SCANS=4317
ADDUCT=[M+H]+
EXACTMASS=721.367304337251
FORMULA=N/A
SPLASH=splash10-004i-0962100000-cf97417c604fe603b735
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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102.51988	2119.6
103.05424	8436.5
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109.10143	21411.3
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111.04421	55239.1
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113.05981	3265.0
115.03912	2208.4
115.05416	12728.4
116.07047	3845.7
117.06998	111945.1
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119.04935	20908.0
119.08566	57070.4
120.08902	4189.7
121.02859	19766.0
121.06492	31566.3
121.10132	36892.3
122.10465	2706.8
123.00774	4162.4
123.04417	26821.6
123.0803	4596.2
123.11697	21832.3
123.85434	2600.8
125.02364	12386.6
125.05969	11817.4
127.03918	8604.4
127.0755	30733.8
128.06203	13992.3
128.07074	16396.7
129.05446	3201.6
129.06998	126490.2
130.0733	6519.0
130.07774	3606.2
131.04932	19541.3
131.08568	93859.5
132.08847	2570.8
133.06493	43246.0
133.1013	29771.2
135.04414	50199.0
135.0804	9874.9
135.11688	42766.2
135.12181	3179.4
136.12025	2841.1
137.02335	7296.7
137.05981	42836.5
137.0965	4390.5
137.1326	6536.6
139.03909	177706.3
140.04245	5366.5
141.05476	7350.3
141.06995	51783.0
142.07814	4631.0
142.44916	2340.7
143.04913	3225.1
143.07047	2792.1
143.08572	78346.9
144.05696	2346.2
144.08894	5643.4
144.69423	2205.2
145.06482	44648.9
145.10135	44823.9
146.06842	2938.5
146.08128	82719.4
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147.08044	20447.5
147.08496	2333.2
147.11702	32466.2
149.06	19672.9
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149.13275	29740.7
151.03906	25177.6
151.07561	9936.0
151.11215	4348.0
153.05476	29287.2
153.06993	12266.9
154.07822	2101.1
155.03403	3530.6
155.0704	11145.2
155.08569	70170.6
155.88062	2080.4
156.08897	2983.6
157.04993	22967.1
157.06497	28680.3
157.10139	44665.9
157.89844	2091.1
158.06834	3709.2
158.10442	2792.8
159.04427	3447.9
159.08057	32250.4
159.11702	37262.3
160.12024	2510.4
160.22321	1790.0
161.05995	33073.8
161.09666	11083.1
161.13268	85999.8
162.07631	34697.5
162.13562	4466.8
163.03917	20868.6
163.07533	15880.6
163.112	7038.0
163.1483	7794.8
164.07912	2361.7
164.09203	6883.7
165.01845	2647.8
165.05496	25789.4
165.06995	9510.9
165.12769	12286.1
166.05806	4099.2
166.07799	3842.8
167.03395	7330.1
167.0706	6186.2
167.08574	66397.3
168.08807	3161.9
168.09415	3075.8
169.04977	4545.2
169.06499	12655.1
169.10135	71155.0
170.10477	6259.8
171.0654	27337.1
171.07204	3195.0
171.07333	2907.2
171.08064	27104.4
171.11696	31574.0
172.12016	2735.8
173.05984	17353.3
173.09637	20461.6
173.13271	48057.3
174.13579	4493.3
175.0394	5183.1
175.07555	22676.1
175.11148	3684.7
175.14827	39450.8
176.15134	2793.0
177.05496	14724.6
177.09126	5095.1
177.12778	7435.8
177.16393	3206.4
178.07796	2669.0
179.07053	22360.6
179.08572	38696.5
179.14291	4126.4
180.09431	2575.3
181.04968	24363.4
181.06505	10234.9
181.10126	54077.2
181.15421	2598.4
183.06511	2897.9
183.08061	32689.5
183.11697	34796.6
185.0598	13211.4
185.09644	17281.3
185.13266	38265.5
186.13591	2946.8
187.07549	24685.8
187.11185	7779.0
187.14824	50265.5
188.15163	3500.8
189.05492	16652.2
189.09125	17196.6
189.12769	4740.0
189.16411	7235.6
191.07146	11033.9
191.0858	12010.5
191.10706	3049.3
193.04953	3498.9
193.06473	2984.1
193.0872	10845.2
193.10132	43404.9
195.06525	4450.1
195.08046	19361.0
195.11694	38011.2
197.04437	3328.9
197.05968	6259.7
197.08118	13073.6
197.09627	26810.3
197.13264	22715.0
199.06026	6278.7
199.07539	17402.2
199.11195	7995.4
199.14827	136882.6
200.09186	2663.9
200.15195	9814.2
201.05469	5742.4
201.09105	13134.7
201.12733	9240.5
201.16385	66035.0
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202.16714	5345.1
203.07057	15415.1
203.08557	8565.8
203.10648	4746.2
203.1433	5165.4
203.17978	3153.3
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205.15848	3643.8
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207.08087	9505.0
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209.13271	20597.8
211.05951	3517.6
211.07582	16180.7
211.09683	5994.9
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211.14841	18034.3
213.05511	7413.3
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213.09123	17769.2
213.1274	8808.6
213.16405	25216.2
214.09532	2320.9
214.16751	3076.9
215.07031	16578.8
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215.17995	28654.5
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217.15878	5363.3
218.10985	5352.3
219.08038	6035.6
219.10196	6047.5
219.1172	21149.1
221.08102	10428.6
221.09656	20772.0
221.13281	11563.0
222.10428	2484.3
223.0603	6839.9
223.07581	12317.2
223.09695	3501.2
223.11197	17885.2
223.1485	28449.6
224.15457	3068.9
225.07614	13391.5
225.09122	22616.1
225.12755	7108.0
225.16408	101123.1
226.16727	10911.5
227.07083	8121.2
227.10703	9929.5
227.14349	9152.0
227.17976	28517.5
229.08627	7663.2
229.10115	10495.3
229.12276	8861.7
229.15909	7325.3
229.19514	2953.2
231.06551	13994.9
231.07918	2811.6
231.10176	6116.0
231.11731	14653.7
231.138	3445.0
233.08133	27178.4
233.09572	15252.7
233.13225	14293.9
235.07538	7252.6
235.09706	18008.9
235.11162	16420.7
235.14883	12531.7
237.09151	14296.3
237.12746	11937.4
237.16403	17729.5
239.07172	5055.5
239.09172	80640.1
239.10687	21058.2
239.14337	11490.5
239.17957	26134.8
240.09494	3759.9
241.08652	7039.1
241.10056	2598.6
241.12274	5019.6
241.15866	14364.4
241.19516	7018.6
243.06563	4139.3
243.08699	4232.8
243.1021	8994.6
243.11653	11110.2
243.1384	7271.2
243.17465	100614.4
244.17816	8750.2
245.08192	11301.7
245.09637	8379.5
245.13269	12394.2
245.19058	2686.3
247.07579	3907.2
247.0968	7853.7
247.11206	12696.8
247.14847	8748.4
249.07591	14098.4
249.09126	16493.5
249.12767	5317.7
249.1642	39229.1
250.16861	4076.2
251.0712	3443.8
251.09181	22131.8
251.10686	16057.0
251.14372	11637.4
251.17963	50200.0
252.18282	2424.4
253.08661	13952.6
253.12224	10339.4
253.15916	8055.3
253.19577	3142.7
255.10202	5502.0
255.11682	4460.7
255.13843	6217.5
255.17447	6541.6
256.12332	2593.1
257.08112	6190.0
257.09564	3639.3
257.11789	2698.4
257.13275	6164.6
257.15414	3878.5
257.19037	6528.1
259.06146	10448.9
259.07343	2805.0
259.09683	7817.2
259.11215	8095.5
259.14804	8051.5
259.16943	3663.6
261.07626	7108.5
261.0914	8955.8
261.11304	3492.3
261.12775	7181.5
261.16412	7777.0
263.0918	7261.8
263.1069	12035.2
263.14359	8549.3
263.17969	20617.4
264.18298	2757.6
265.0863	5107.9
265.12262	12555.0
265.15918	16235.8
265.19543	34746.5
266.19977	4077.6
267.08752	3383.8
267.10175	10721.3
267.11551	3366.6
267.13837	9236.8
267.17444	39602.8
267.21127	7987.6
268.17929	5191.3
269.08109	4360.1
269.1171	7241.7
269.13187	4098.3
269.15335	7510.4
269.19043	30388.5
270.19424	4175.2
271.06039	5112.5
271.09698	10632.9
271.11221	6740.8
271.16971	2898.5
271.20676	3216.8
273.07605	4333.4
273.11237	4674.8
273.16348	5781.8
275.09189	6033.5
275.10703	8240.4
275.14349	6136.7
275.17963	16573.8
276.1842	3552.1
277.07114	81581.7
277.08521	3974.1
277.10849	5182.7
277.1228	8150.3
277.15872	21129.8
277.19522	8744.7
278.07394	3164.7
278.16534	2712.4
279.08676	7243.8
279.1019	9019.3
279.13852	8704.1
279.17404	8199.2
279.21164	3334.8
281.10336	4999.2
281.11749	9201.1
281.13141	3399.5
281.15445	5477.4
281.19016	14955.7
283.09723	5175.7
283.11176	2806.5
283.13348	3919.5
283.14755	3195.1
283.16916	21169.0
283.20609	8273.6
285.07571	3064.3
285.11246	4929.3
285.12689	4997.4
285.16418	3285.8
285.16714	3867.3
285.18521	63414.0
286.1886	6807.6
287.09216	5412.3
287.10635	4268.6
287.12863	4027.8
287.14343	4232.5
287.17957	6745.8
289.08493	4506.8
289.10791	4956.3
289.12265	8909.6
289.15933	7344.6
289.19507	19084.0
290.19852	2605.8
291.08652	6718.8
291.10205	6017.8
291.13788	5563.6
291.17432	27819.6
291.21072	11377.8
292.18024	2893.0
293.11749	8433.1
293.15384	11841.5
293.19012	49783.5
294.19434	4762.7
295.08179	32846.3
295.13376	3702.4
295.15192	4859.1
295.16943	58082.8
295.20502	5091.1
296.17279	4375.0
297.11243	4943.8
297.12799	2873.9
297.18503	4818.7
299.09186	4312.0
299.12805	3496.2
299.16409	6363.9
299.17999	12244.9
299.20038	11965.0
301.12219	7061.8
301.15869	4417.0
301.19507	6810.1
303.13849	6690.7
303.17407	9288.3
303.21118	3052.6
305.11771	6446.0
305.15366	5278.5
305.19022	7927.8
305.22659	4036.5
306.59528	2408.5
307.09656	4184.8
307.13281	4563.0
307.16946	6967.8
307.20596	18812.6
308.20929	3665.0
309.11267	8314.6
309.18539	18545.6
309.22153	12089.4
310.18964	5850.1
311.09177	3327.6
311.164	5598.6
311.20056	25695.9
313.10669	3226.4
313.12326	3798.6
313.17999	15731.4
313.19611	5466.3
315.12228	2897.1
315.13858	6441.2
315.17477	6476.6
315.21051	7376.6
317.10162	5222.0
317.11838	3724.2
317.15439	5812.8
317.19043	21421.4
319.13242	3605.7
319.16968	16656.4
319.20554	6081.8
321.14828	4685.2
321.16882	2460.7
321.18591	15620.5
323.16406	3458.4
323.20096	7849.1
325.10764	2786.9
325.14252	3305.4
325.16098	2968.7
325.17935	4955.1
325.19788	3555.8
325.21658	9342.3
327.12228	3995.6
327.17487	6098.3
327.19449	4731.5
329.1011	3163.7
329.11887	3197.5
329.15491	2695.4
331.20624	8172.7
333.095	2837.1
333.11343	3769.9
333.15027	3162.4
333.18509	12772.7
333.22131	8639.5
334.18967	3366.6
334.22318	3347.1
335.12857	4530.6
335.16589	4331.8
335.20087	46774.8
336.20374	6750.6
337.1069	5232.2
337.18027	9404.4
337.21609	10933.4
339.15823	4097.2
339.19458	10683.1
340.20135	3095.2
342.19611	3601.5
343.1178	4037.5
343.16986	8158.5
343.20651	4932.8
345.18488	13841.4
347.11243	3280.6
347.20078	4876.3
349.21674	5683.4
351.15817	3277.1
351.19519	12707.0
352.20303	3113.8
353.21097	37844.2
354.21591	6852.1
355.11755	10578.1
355.19022	6207.0
357.18561	3032.3
357.22253	4041.8
359.20108	11517.2
360.20605	5040.6
361.14389	3123.2
361.17984	2751.8
361.21631	9064.7
362.22101	2863.0
363.12241	3462.7
363.19492	17420.3
365.21057	3081.0
369.13153	3318.7
369.18555	5527.4
369.20462	13939.4
370.21024	3447.3
371.20084	5056.4
371.22171	31078.6
372.22595	4775.7
373.12781	13406.0
373.18005	2838.8
373.2168	5237.6
377.21198	14328.1
378.21548	5425.7
379.19156	5565.9
379.22644	4385.0
381.20486	30722.7
382.20908	4028.3
383.20065	4180.4
385.21658	5212.2
385.23828	4348.8
387.19522	7342.6
387.21719	21014.8
388.22095	5263.2
389.21149	10084.5
391.14072	3292.6
395.22272	15992.8
397.16449	3164.1
397.2012	9017.2
397.23834	4459.5
398.20779	4326.3
398.24112	2838.6
399.21356	4392.8
399.23483	5756.9
401.25024	5165.5
403.22763	7752.8
405.1709	5266.1
405.20535	6166.5
407.22244	4050.5
409.21463	10419.0
409.23975	3595.4
411.19669	3122.0
411.23288	7428.6
417.24283	4046.3
421.23788	30932.1
422.24356	3878.9
423.18103	2875.8
423.21683	6383.5
427.22757	26751.0
429.21115	4555.8
429.24292	12914.8
437.21158	8163.8
439.24866	17259.1
440.2532	4710.4
441.19113	9252.2
445.2377	18358.7
446.23923	4171.2
447.25238	17051.0
447.34726	4955.2
455.22247	29198.2
456.22461	7504.4
463.24918	15167.3
465.22775	6822.4
465.26404	25115.5
466.2674	4165.7
473.2326	46159.2
474.23709	4541.0
483.23965	4938.2
483.27496	15923.9
491.24332	66864.5
492.24744	9731.4
509.25391	83132.1
510.25763	18887.6
523.23389	2790.1
527.26434	152679.4
528.26752	27690.3
541.24268	3320.7
541.28003	5159.8
559.29193	12360.9
647.00159	3206.6
721.40662	11437.3
722.4093	13322.8
723.41687	2910.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XT
PEPMASS=724.35229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 297.0833) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XT
SCANS=4318
ADDUCT=[M+H]+
EXACTMASS=723.344989841254
FORMULA=N/A
SPLASH=splash10-00p0-0962000000-a398c970e20cd665b72d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.02328	11049.6
101.22747	2542.9
103.05415	12639.6
104.03391	3738.5
105.03345	15978.4
105.06982	137250.2
106.07321	6987.4
107.04906	74977.3
107.08546	65257.4
107.08913	2511.2
109.02834	35924.0
109.06479	14064.5
109.10111	39577.7
110.10437	2525.5
110.98338	2296.5
111.00714	2727.4
111.04395	32911.8
111.08087	2501.6
112.04742	3857.1
112.05111	2250.0
113.0232	10567.7
113.05962	4982.3
115.03901	4156.2
115.05409	26920.6
116.06174	2938.1
117.06978	233235.9
118.07321	15180.5
118.07676	2785.6
119.04912	20218.7
119.08544	94617.8
120.08873	7643.4
121.02825	12419.7
121.06476	30683.1
121.10104	57885.3
123.00736	3323.7
123.04395	66414.5
123.08037	6709.6
123.11666	36965.6
124.04748	2731.0
124.12023	2315.4
125.02319	33451.0
125.05972	12879.0
125.09567	4069.8
127.03894	20552.3
128.06197	20965.4
128.07027	19953.6
129.0182	6615.7
129.05449	4227.7
129.06973	192901.3
130.07303	11742.3
130.0777	6333.0
131.04907	29770.9
131.08542	225209.4
132.0887	10920.6
133.02824	6873.6
133.06473	58752.6
133.10104	54478.0
134.10455	3572.9
135.04391	27422.9
135.08035	16030.2
135.11667	64325.5
136.12022	2764.7
137.02312	10517.0
137.05954	22240.6
137.09586	4690.7
137.13222	15674.9
139.03883	330087.9
139.07512	2651.8
139.11159	4307.1
140.04225	14237.8
141.01778	3280.4
141.05449	8850.3
141.0697	91871.9
142.07324	6029.9
142.078	3663.2
143.04922	4625.7
143.08542	123435.1
144.08882	9383.7
145.06467	58231.9
145.10104	112635.4
146.08105	127418.7
146.10425	8734.4
147.04416	16954.3
147.0802	30432.2
147.08505	3944.7
147.11671	80817.7
148.11987	3658.0
149.02333	5482.4
149.05963	39278.1
149.09605	7482.5
149.13242	67411.2
150.13599	5928.9
151.03889	32427.3
151.07527	13938.7
151.11159	7171.5
153.01813	4557.2
153.05458	16996.3
153.06987	24750.8
153.12717	2819.8
154.07742	4517.9
155.03377	47860.9
155.08545	128562.1
156.08879	8245.7
157.04933	4663.3
157.06474	40741.3
157.1012	95139.7
158.10458	3594.8
159.04398	7853.5
159.08043	42901.8
159.11681	74256.5
160.08356	3569.9
160.11958	3966.7
161.05965	35216.2
161.09615	17877.5
161.1223	3438.3
161.13246	84833.1
162.06265	3812.5
162.07605	30091.7
162.13548	5101.2
163.03906	12935.0
163.07527	25071.4
163.11154	5074.4
163.14799	10723.6
164.09169	9372.7
165.01816	2677.1
165.0546	19709.6
165.06978	18844.4
165.12749	14827.8
166.07755	8782.2
167.03386	9040.4
167.06999	7476.7
167.08546	112214.0
168.08876	8374.1
169.0495	10770.4
169.06461	25462.3
169.1011	116067.2
170.10397	5132.2
171.04361	3395.0
171.0649	3375.7
171.08034	44273.4
171.11673	61357.4
172.08394	2880.7
172.11978	2670.5
173.04448	15357.5
173.05969	28174.2
173.09605	30458.5
173.1324	88915.1
174.1348	4600.4
174.1412	4061.7
175.0388	12425.2
175.07521	35011.3
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175.14801	45540.3
177.05446	15033.2
177.09093	9606.6
177.12715	10966.1
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178.07758	7139.6
179.03429	11740.4
179.07028	16120.1
179.08549	60484.4
179.14273	2842.4
180.08778	5768.3
181.04922	12313.3
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181.10101	84878.5
182.10442	7659.8
183.06535	7432.1
183.08026	66791.3
183.11671	57567.4
184.08377	5610.0
185.0594	21382.9
185.09599	32475.6
185.13231	61849.1
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187.03888	4202.5
187.06021	3265.4
187.07532	40619.1
187.1115	17136.4
187.14792	84502.4
188.07896	3317.7
188.1512	7706.7
189.05415	6894.3
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189.16357	19230.2
190.07747	3965.6
191.03354	3045.2
191.07034	12554.9
191.08534	22868.7
191.10623	3475.9
192.0938	2932.9
193.04944	10292.2
193.06447	4956.3
193.08672	5177.8
193.10089	45981.5
194.10486	3896.7
195.02873	3220.6
195.06537	19217.6
195.08017	33960.9
195.11659	53684.4
196.11957	5367.9
197.04443	16966.8
197.05963	11411.3
197.08124	4900.3
197.09593	46733.7
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198.0993	3225.9
199.06006	4657.8
199.0751	30606.4
199.11157	20657.9
199.14793	130930.9
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235.11133	20203.2
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239.06813	5499.6
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239.14369	11265.1
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241.07045	66362.4
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241.1221	15652.7
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242.16154	3122.1
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243.13757	8214.0
243.17419	101333.9
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245.08072	4994.1
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245.11699	3951.8
245.13226	11198.5
245.15402	3106.5
245.18979	25182.2
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246.67981	2729.6
247.05989	5889.5
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247.14755	11714.7
249.07562	6810.7
249.09065	13692.8
249.11263	4629.5
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252.18269	9886.6
253.08557	11817.1
253.09935	3258.8
253.12274	12502.4
253.13358	2625.8
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255.10175	7598.7
255.11685	8933.1
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255.21033	3406.0
257.06519	4509.8
257.08099	5564.3
257.09464	5495.4
257.11749	4981.6
257.13211	8628.9
257.15332	5649.8
257.18994	7949.5
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259.08078	10298.0
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259.11145	8596.2
259.13446	3744.9
259.14767	10767.7
259.16913	7883.1
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260.10004	2804.0
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261.1272	13086.3
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263.09122	12552.4
263.10623	14124.7
263.14294	6613.5
263.17926	36485.5
264.11212	3356.9
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265.19482	74436.7
266.12546	2910.6
266.19818	9536.5
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291.10165	4459.2
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291.2095	14236.8
292.18082	5620.8
293.06516	32212.2
293.11719	6904.5
293.15372	14773.6
293.18973	94098.5
294.19357	12169.2
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295.13269	6198.4
295.16901	91357.7
295.20566	9067.4
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297.11227	6051.5
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297.18454	7101.8
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300.18323	3226.7
301.1066	4753.8
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301.15851	5541.3
301.19482	13780.2
303.12228	3192.4
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303.19397	4091.5
305.06522	4930.7
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305.18918	7856.6
307.08121	4551.8
307.13232	5485.3
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307.20554	39812.6
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312.20343	11388.3
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313.19498	3945.7
314.18237	5385.6
315.12204	6946.5
315.17361	5539.7
315.21054	6909.1
317.11874	3151.2
317.13699	3875.0
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318.19305	3963.2
319.08066	3531.4
319.11755	2947.9
319.16849	23790.1
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320.17288	5782.5
321.18488	28637.4
322.18848	4685.1
323.12701	4726.4
323.19946	4020.9
325.12256	3164.9
325.14084	2849.9
325.17804	3237.7
325.19595	3945.0
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327.17584	3801.0
327.19522	8253.0
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329.13742	3214.3
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331.20667	4995.6
332.20789	2963.4
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335.18027	5379.5
335.2002	79687.2
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336.20331	12315.6
337.14206	4220.3
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339.19434	19179.2
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345.09363	3265.6
345.18494	19068.9
345.2218	6884.2
346.18808	4055.2
347.20062	9586.2
349.08786	3479.3
351.15897	3144.1
353.21078	100240.2
354.21414	15842.7
355.18982	10641.6
357.18561	5185.3
357.20609	12041.6
359.11243	5544.9
359.20129	5009.0
361.21606	15389.8
362.21933	4687.8
363.19568	29581.4
363.23105	5861.3
364.19849	8171.5
365.21124	5515.6
369.20532	3661.5
371.11218	7586.4
371.20004	14133.3
371.22128	82467.5
372.22491	15204.9
373.21606	4138.0
377.21048	4265.0
379.22607	7477.4
381.20517	43998.5
382.20844	7193.7
383.22339	3106.4
385.20068	10024.3
389.12244	14086.8
389.21063	22764.9
390.21426	5347.5
391.15506	3447.9
391.22733	7082.8
393.11783	6626.2
393.20602	3937.2
395.18634	3358.0
395.22141	7529.1
397.23834	4352.2
399.216	31826.0
400.21796	4263.6
403.21124	4001.7
405.20547	3581.2
407.13315	9462.8
407.22162	24194.3
408.13599	3447.0
408.22394	6822.2
409.23672	5381.6
415.22723	5634.3
417.20697	4852.1
417.23929	2861.2
419.2171	3379.3
421.19968	4813.2
425.23199	9078.3
433.23578	3588.0
437.15994	2865.2
437.23236	4467.8
439.21155	3053.5
443.22073	9821.8
445.23633	8424.0
447.34772	5573.3
455.17148	3110.2
455.2399	5266.9
461.23138	17653.1
462.23401	4884.4
463.21277	5097.1
463.2471	28720.8
471.21558	9308.4
479.24255	22682.7
480.24695	6792.1
481.25824	73798.5
482.25873	14279.7
489.194	4438.4
489.22708	52448.4
490.23056	14411.0
497.25156	3192.3
499.23309	4160.8
499.26749	19234.0
500.27271	3939.8
507.23727	114121.4
508.23999	25662.4
525.24762	205095.5
526.2514	43622.8
543.25836	118900.2
543.30084	5021.3
544.26208	27929.2
561.26752	11532.4
562.27277	4348.4
746.57166	3217.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XU
PEPMASS=727.411732
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 300.1427) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XU
SCANS=4319
ADDUCT=[M+H]+
EXACTMASS=726.404431910546
FORMULA=N/A
SPLASH=splash10-0a70-1941002200-9c2503aea9cbc1eaa6b0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
76.81715	7535.4
76.82187	16543.2
78.81792	10192.0
78.82307	26544.3
79.05386	37207.7
80.04917	9651.4
80.81901	6826.8
80.8243	19495.0
81.03321	9647.3
81.06956	64719.2
82.06478	59433.5
83.04887	19210.0
83.08513	5104.9
84.044	5935.9
84.08031	54785.8
85.02795	8178.5
85.06445	11284.5
86.0597	21299.2
91.05357	52860.4
93.03322	3025.2
93.06934	71813.3
94.06448	9703.8
95.04857	52763.6
95.08487	38584.4
96.08024	15302.5
97.06427	45948.9
97.08815	6703.6
98.05947	14165.4
98.09587	17751.8
99.07995	4935.4
100.07501	14953.9
101.02266	25279.6
102.05415	11218.7
105.06918	60574.6
106.05513	3476.4
107.04856	10046.0
107.08483	149236.0
108.0801	9675.2
109.06415	47063.8
109.0931	5662.7
109.10052	89399.4
109.43188	2861.1
110.05913	14392.5
110.08797	8600.9
110.09573	296458.4
110.10361	8120.6
111.04295	15425.8
111.07983	13062.3
112.07487	38124.7
113.05892	12146.3
114.05405	14623.1
114.09029	8061.3
115.05315	17511.5
117.06915	29380.0
119.08477	49132.6
120.07994	7774.6
121.06396	36303.7
121.10049	41546.5
122.09552	8763.2
123.04371	3558.6
123.07972	12462.0
123.10342	17436.7
123.11609	11635.8
124.07517	21639.4
124.11134	48680.2
125.05895	20597.9
125.09567	3695.1
126.09048	12135.0
128.06975	37240.3
129.06882	5658.7
130.08527	12979.0
131.08485	41297.7
133.06372	7488.3
133.10036	45155.2
134.09579	5373.6
135.07951	498075.9
135.11566	58426.4
136.07462	6576.6
136.11092	6977.3
137.09518	14041.2
138.09048	10613.5
139.0744	9234.7
140.06955	7251.9
140.10582	5904.9
141.05368	10625.5
141.06892	4699.4
142.07616	4449.5
142.08534	16838.0
143.08492	30902.7
145.10019	51084.2
147.07933	18084.2
147.1158	31805.9
148.11098	10193.3
149.09503	50129.7
149.13115	7682.6
150.09035	6528.1
150.12695	11317.8
151.07417	14483.3
151.11023	7897.4
152.06987	8727.5
152.10597	5821.0
152.14279	8729.5
153.0537	7952.0
153.09041	7796.3
154.08524	17470.6
155.08418	9404.6
156.10172	9283.4
157.10023	53274.6
159.07951	18278.4
159.10263	3874.3
159.11589	70376.8
161.09518	46915.7
161.12018	3829.0
161.13144	23428.0
162.09071	5446.3
162.12732	8880.6
163.11078	11227.2
163.13371	4682.5
164.10634	8688.7
165.05324	10487.3
165.06711	4094.6
165.12698	4830.2
166.12143	4865.8
167.06912	16246.7
167.08423	6708.3
169.06206	3902.8
169.10005	37298.0
170.08018	7229.4
171.07916	14554.4
171.11578	45834.0
172.09581	37933.1
173.09521	28088.7
173.13135	34751.6
174.12653	8771.9
175.11046	25442.7
175.14795	3600.0
176.10576	10335.3
176.14229	6881.7
177.09045	4953.9
177.12549	5042.9
178.12131	13243.1
179.10619	3799.4
181.08548	4258.4
181.09978	16257.0
182.10771	6237.7
183.1156	48792.7
185.09499	21491.7
185.13153	35413.1
186.12549	7372.0
187.11072	22660.0
187.14713	15013.0
188.14206	7130.2
189.09024	7711.2
189.12663	9375.1
191.10518	6733.2
192.13666	4480.4
193.09993	11917.3
195.11543	33816.5
197.09476	14037.5
197.13118	46751.7
199.1105	17769.2
199.14713	30647.7
201.12526	16457.2
201.16217	9941.3
202.1223	3966.2
202.1579	5844.7
203.14218	8273.0
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533.33307	10989.7
538.31482	15041.0
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557.31427	8962.4
565.32269	9880.7
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578.32684	6601.3
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588.36731	4309.8
589.35876	7540.4
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620.35449	12550.4
626.3432	5152.6
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632.35419	32853.1
637.36047	6541.7
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644.35608	10541.9
645.39069	4872.7
647.40118	14846.0
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655.37158	27399.2
656.3595	9294.8
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666.39551	4869.6
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673.38055	119038.6
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680.37805	14074.5
683.42157	43511.3
691.39093	349264.2
691.51819	6103.3
692.37274	32390.7
709.40137	564534.4
710.38745	9218.7
727.41199	444971.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XV
PEPMASS=730.480427
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 303.2114) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
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USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XV
SCANS=4320
ADDUCT=[M+H]+
EXACTMASS=729.473127352682
FORMULA=N/A
SPLASH=splash10-0a6r-2930000000-15aeb9ef749d9f2c2476
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
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427.2999	5362.9
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507.36398	23878.0
525.37238	73462.2
580.37714	10073.0
588.508	5393.0
641.92914	5273.3
END IONS

BEGIN IONS
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PEPMASS=743.399901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 316.1309); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XW
SCANS=4321
ADDUCT=[M+H]+
EXACTMASS=742.392601039389
FORMULA=N/A
SPLASH=splash10-0a6r-0951000000-4c87cd4bde2b2966aab9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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345.14896	3567.6
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351.23102	2866.9
353.12155	4249.9
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355.11774	3340.6
355.15302	3119.3
357.18552	5022.2
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361.21707	3705.6
363.12302	2728.3
365.12265	7497.2
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371.12723	2527.7
371.16443	5478.7
371.20114	3846.1
377.17621	5266.1
377.24738	14749.6
378.25131	2665.7
383.23608	2596.5
385.21667	3904.2
387.23199	6484.2
389.17474	5203.8
393.22141	2484.4
395.26019	3333.9
399.23087	2724.5
400.24106	2494.3
401.20996	2289.0
403.15378	3498.3
403.19083	2930.8
403.26346	2831.4
405.24329	11466.8
407.18591	2791.4
419.25964	3860.4
421.16342	2536.6
439.26318	4323.6
443.16748	2597.3
447.34738	2561.1
457.23688	3225.9
457.27341	3315.4
469.23743	2780.7
481.27377	5526.0
482.27542	2467.5
487.24872	4411.0
517.22498	2830.4
525.30017	5747.3
535.23413	3114.7
543.31104	5446.3
561.32233	4707.5
597.2832	3055.7
609.35907	3111.4
615.29431	6136.5
625.35242	3179.9
633.30719	2939.7
635.33655	4308.3
643.36066	3528.5
651.31439	3002.3
653.34717	15560.9
654.35175	4653.4
663.39069	2828.2
671.35822	22903.9
672.36108	3935.5
689.3689	20322.1
690.37152	7421.7
707.37811	10955.5
708.37994	5224.8
725.38849	9070.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XX
PEPMASS=743.456801
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=42.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 316.1878) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XX
SCANS=4322
ADDUCT=[M+H]+
EXACTMASS=742.4495007
FORMULA=N/A
SPLASH=splash10-016s-0696873600-a62eef417ff5305908b7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1830.87659	20.0
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1882.94458	20.0
1919.04614	20.0
1934.27332	20.0
1977.76917	20.0
1990.27271	20.0
1995.802	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XY
PEPMASS=744.397486
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 317.1285); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XY
SCANS=4323
ADDUCT=[M+H]+
EXACTMASS=743.390185510596
FORMULA=N/A
SPLASH=splash10-002b-0931010000-8b53a30aa5558c7fe17e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.05481	1967.7
104.07051	11422.4
105.06991	22568.6
107.04899	6111.9
107.08549	17155.0
109.06474	6803.6
109.1012	15615.7
111.04392	4417.4
111.08057	2255.9
113.02338	8963.0
113.05964	10186.6
115.05426	6122.3
116.07072	2522.7
117.06987	29172.6
118.16107	1702.5
119.04881	1881.8
119.08558	16506.2
121.06457	9930.3
121.10117	13712.9
123.04395	12115.6
123.08017	2565.1
123.11668	5566.3
124.0473	1901.3
125.0236	2570.3
127.44668	1768.6
128.06232	2842.9
128.07054	20066.3
129.0545	2897.0
129.06982	26572.4
129.07433	2997.2
130.07321	2319.7
131.0491	4669.6
131.08553	13274.3
133.06473	21284.5
133.101	10743.8
134.10464	1939.6
135.08028	2682.1
135.11667	8035.8
137.05971	5298.7
137.13255	2914.8
139.03876	8608.4
141.05449	9963.1
141.06982	10399.3
141.95753	1998.4
143.08553	19691.9
145.06471	8094.4
145.10112	9757.1
146.0811	125743.6
147.08	14481.6
147.08533	1988.3
147.11696	10471.4
149.05977	8762.1
149.13258	6341.1
155.07011	15697.9
155.08545	12943.9
155.92993	1947.0
157.06509	3878.7
157.10139	10508.2
159.06563	1945.2
159.0806	4859.6
159.11681	9465.1
160.99098	1909.1
161.05957	4575.9
161.09581	3421.5
161.13249	10511.4
162.07617	3912.2
163.07501	9479.2
163.14806	2725.4
164.09169	6590.4
165.05463	7780.2
165.09152	4324.6
167.07033	8629.8
167.08548	12333.1
167.66872	1877.4
169.08571	2305.5
169.10089	10353.2
171.08043	5562.5
171.11679	16386.1
173.05963	3094.6
173.09578	2497.0
173.13251	8672.9
175.07529	4649.7
175.14815	6705.4
177.05452	20162.9
178.07777	1961.6
179.08557	5684.8
181.08528	1991.7
181.10104	12296.1
183.06511	4385.3
183.08025	4321.8
183.11685	5965.3
184.09709	1816.1
185.09587	3694.6
185.13232	5123.1
187.07542	4298.1
187.11125	2375.9
187.14813	6157.0
189.09099	2700.8
191.07025	12074.4
191.08505	6140.5
193.10106	9952.4
195.08072	4903.9
195.11658	10298.2
197.09589	4888.9
197.13252	5449.1
199.0751	2591.6
199.11139	3605.3
199.14798	13347.8
201.0549	2221.7
201.09079	1997.3
201.16339	5675.1
205.10081	6353.0
206.05875	1865.8
207.11671	10421.4
209.08078	9247.8
209.09602	6023.0
209.13222	6355.5
211.07565	2586.7
211.11154	5505.5
211.14845	3277.3
213.09093	4427.5
213.12752	2667.3
213.1637	4089.6
215.10635	4101.7
216.15466	2323.0
217.08646	3615.7
217.10109	6125.7
219.10124	3501.2
219.11699	8601.6
221.0961	3202.1
221.1326	8264.2
223.1118	4771.5
223.14813	5320.3
225.09117	4960.7
225.12808	3838.8
225.16339	5841.5
227.10641	3608.4
227.17886	3052.5
229.10121	3315.0
231.1165	8243.7
233.09561	3679.2
233.13234	6689.4
235.0966	6344.3
235.1115	5769.9
235.1485	3771.6
237.09091	2668.8
237.12672	3187.8
239.10648	5715.1
239.14264	2654.2
239.17921	3055.7
241.12242	5188.0
241.19501	11132.3
242.19841	2342.0
245.13232	5294.0
247.11198	4703.1
249.12721	5004.4
249.16377	3752.5
251.10693	4138.6
251.14311	3200.3
251.17967	4988.1
253.12172	3429.4
257.13263	3099.3
259.11172	2819.5
259.13239	2098.2
259.14764	3415.4
260.11569	1902.2
261.11224	4884.7
261.12714	5318.6
263.10596	2918.4
263.14319	2405.1
263.17932	2145.7
265.12238	4329.4
267.13858	3089.3
269.13223	4684.7
271.14728	3376.7
273.12646	2395.8
273.16333	2479.1
275.17929	4067.3
277.12216	5143.3
277.19553	6575.8
279.12262	33694.4
280.1261	3249.9
283.13278	3284.4
283.14807	4483.3
285.112	3074.2
285.12689	2400.0
285.26654	1946.5
287.17938	3739.8
289.12225	3025.3
291.13831	3355.9
291.21112	3509.9
293.11652	2276.7
293.22519	3166.1
295.13214	3000.0
295.20486	2302.9
299.17981	2557.3
301.1228	3829.0
301.15842	3112.4
301.19504	2728.7
303.1376	4735.8
303.17389	2368.4
303.20953	2050.0
305.1022	3550.5
305.15387	3191.2
307.13297	3119.3
307.16916	2195.8
311.20035	3411.7
315.13892	2453.4
315.20947	2061.2
317.15326	5078.8
319.20551	7671.7
321.1474	2349.2
321.18451	4002.8
323.11282	12152.0
323.12869	2674.5
325.14426	2091.4
327.13898	3094.7
327.15823	2004.7
329.11871	2402.4
329.15353	6128.4
331.16907	3186.2
333.14853	2945.5
335.16241	2829.7
335.20044	2714.9
337.21597	3633.0
343.16901	6069.2
345.18521	4183.3
347.16528	4837.4
347.23679	2594.2
352.47946	2183.5
353.15436	3309.5
359.16476	2680.7
361.14328	3675.8
363.15933	3664.6
363.19421	4596.3
365.17545	3234.9
371.23682	3892.9
373.21667	3718.8
379.22534	2927.1
387.19626	2274.9
391.19037	2770.4
394.69382	2183.8
397.23792	3882.2
399.23285	4295.5
413.2478	3137.5
415.26398	2385.1
417.24228	7924.0
423.181	2648.7
429.20679	2545.8
435.25323	12742.9
436.25452	3599.1
441.24066	2841.7
447.34824	2873.1
459.2515	4502.0
461.26688	2806.2
463.26392	2896.2
465.27795	3008.0
467.25375	2312.0
475.211	4170.7
475.28473	4989.2
477.26334	5436.6
481.27255	3116.9
483.25317	3169.8
491.25684	5332.5
493.22147	5919.8
493.29532	7688.8
494.22577	2238.4
499.28268	5285.8
501.2648	2494.1
501.29849	10528.0
509.26865	5985.6
511.23233	5778.7
517.29321	2339.0
519.2757	2873.7
519.30945	14709.1
520.31348	4436.2
527.27972	13272.1
528.28131	3579.8
545.28888	16926.4
546.29523	3861.4
563.30035	33153.8
564.30322	8310.4
581.31128	30708.5
582.3139	10582.6
599.32013	7591.6
600.32385	3446.4
646.37842	2619.9
682.39355	4300.5
726.38489	7263.1
744.3941	12901.8
745.39789	2436.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004XZ
PEPMASS=748.389416
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 321.1204); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004XZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004XZ
SCANS=4324
ADDUCT=[M+H]+
EXACTMASS=747.3821162619851
FORMULA=N/A
SPLASH=splash10-000j-0942000000-6e8994b8fe1d823764a7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.0018	2772.0
102.05496	24980.6
103.05421	19942.5
104.07058	40790.5
105.03344	10463.8
105.06987	326575.2
106.07305	14247.7
107.04572	5735.5
107.04912	73235.0
107.08547	265520.4
108.08884	17141.2
109.06477	65956.3
109.10117	233866.4
110.06005	15021.7
110.06784	4452.2
110.10445	11677.2
111.04403	58942.5
111.08039	24178.8
111.11678	4192.7
113.02329	57559.3
113.05964	67267.2
113.09598	3306.7
113.17185	2813.8
115.03893	33807.9
115.05406	30650.9
116.06216	4682.2
116.07052	7365.7
117.06982	239694.1
118.07316	11282.4
119.04905	12221.3
119.08549	277694.6
120.08881	13717.6
120.09274	3169.7
121.02842	7284.9
121.06473	95578.6
121.10111	141152.0
122.0681	3977.5
122.10445	7917.3
123.04398	140402.5
123.08028	25476.8
123.11668	50718.7
124.04733	3653.9
124.56321	2772.1
125.02328	27333.6
125.05965	24718.7
128.06223	31200.0
128.07051	153916.8
129.05449	41376.8
129.06976	309507.3
130.07318	14670.2
130.07748	3878.1
131.04916	37380.6
131.08546	311539.8
132.08871	17321.5
133.06468	83978.2
133.1011	194605.6
134.10439	11359.5
135.04405	16900.5
135.08031	52124.3
135.11671	116365.0
135.73468	2997.3
136.12033	3898.4
137.05962	100718.1
137.09605	11161.8
137.13246	5361.4
138.06305	3764.7
139.03886	1177985.2
139.07529	36144.3
140.04221	37069.4
141.0545	218063.1
141.06972	114604.6
142.05782	8685.7
142.07291	4395.9
142.07774	11017.4
143.04941	3674.9
143.08548	224651.2
144.06563	2796.7
144.08878	13148.3
144.0938	4357.4
145.06471	70235.1
145.0966	2240.4
145.10107	178356.5
146.08109	989696.6
146.10437	9768.2
147.04388	20946.5
147.07996	104423.0
147.0847	19540.0
147.11668	146076.5
148.12021	9178.3
149.05966	98306.5
149.09616	26798.0
149.12645	4217.3
149.1324	68498.6
150.063	7540.6
150.13574	6411.5
151.03883	8961.7
151.07523	23012.8
151.11172	14200.5
153.05452	19166.9
153.06996	32388.0
153.09088	4880.3
154.07777	6639.7
155.06546	3290.5
155.07021	133325.2
155.08543	169609.1
156.08832	7375.0
156.09361	8720.2
157.04959	4508.2
157.06476	43369.5
157.08644	5136.2
157.10118	143752.0
158.10454	10323.4
159.04398	5682.9
159.06508	5886.1
159.08044	77843.6
159.11679	156732.5
160.12009	12692.7
161.05974	37207.3
161.09608	31505.8
161.13245	177264.7
162.076	11076.2
162.13585	8445.5
163.07524	90594.7
163.08167	6008.7
163.11174	10985.0
163.14841	14554.1
164.07866	4900.6
164.09172	65377.0
165.0546	200038.0
165.0696	29371.7
165.09088	69803.4
166.05829	10504.9
166.07799	9148.5
167.07021	384923.4
167.08536	135955.4
167.10614	4293.0
168.07352	21247.5
168.08876	8904.6
169.04944	5429.5
169.06467	25384.6
169.08589	12610.3
169.10109	159840.3
170.10435	12667.8
171.08038	71248.3
171.11673	171214.5
172.11987	15191.5
173.05972	25627.4
173.09604	59197.2
173.13246	100870.7
174.11218	8662.1
174.13557	8770.0
174.51697	3012.2
175.03899	3921.8
175.06796	2565.6
175.0753	53779.3
175.1114	14617.8
175.14806	52975.5
175.15503	4907.2
176.07932	2891.6
176.15149	5568.5
177.05453	75605.5
177.06215	4022.8
177.09084	27072.8
177.12726	37780.0
178.05823	3511.6
178.07761	5048.1
179.07018	12031.5
179.08545	93917.1
179.10626	6122.5
180.08788	4871.6
180.09427	4238.6
181.06467	16611.2
181.08583	62909.2
181.10107	188494.6
182.09045	2972.6
182.10449	13238.9
183.06516	218877.7
183.08011	69806.4
183.10178	32248.8
183.11679	105264.5
184.06856	11444.9
184.08322	4991.4
184.11989	4811.7
185.05969	24087.5
185.07242	5462.7
185.08083	124771.3
185.09575	62833.6
185.13239	135107.7
185.61789	2859.5
186.08484	4100.4
186.09926	5596.2
186.13542	6763.1
187.07518	58442.3
187.11163	29260.3
187.14803	281253.6
188.07892	3099.7
188.15132	25513.1
189.05504	3893.7
189.09081	35356.7
189.12741	12122.4
189.16371	12627.4
190.6852	3141.9
191.07021	65122.2
191.08527	38377.9
191.10648	15163.6
191.1431	15792.4
192.07329	4210.0
192.09335	8773.9
193.08635	35529.1
193.10101	118868.4
194.09035	4065.0
194.10841	3644.1
195.06615	3743.3
195.08037	38620.8
195.11667	120466.6
196.11969	8264.2
197.05981	8214.4
197.08095	8494.2
197.09598	71332.8
197.1324	76618.7
197.14177	3600.9
198.10176	2651.3
198.13513	5095.6
199.07515	32597.8
199.09671	5445.4
199.11157	55886.1
199.14801	64416.8
200.11531	4299.4
200.15118	4444.4
201.05455	5545.3
201.09077	57877.3
201.12738	20635.7
201.1635	24191.5
203.07045	9113.9
203.08426	15513.7
203.10663	19244.8
203.14302	12941.0
204.09375	7026.4
205.08673	24122.8
205.10121	102274.5
206.10492	5773.1
207.06509	10114.9
207.08063	21025.2
207.10202	29399.2
207.11674	126950.5
208.08897	4075.4
208.12047	10956.8
209.05997	4220.1
209.08081	76655.4
209.09575	63725.1
209.13252	72374.7
210.08415	6832.7
210.13702	5413.2
211.07539	24740.9
211.08395	3476.1
211.09659	13502.7
211.11157	48387.2
211.14809	96450.5
212.11475	3742.2
212.15437	8886.4
213.09081	46116.9
213.12732	19687.1
213.1636	49834.0
214.09364	3291.6
214.16679	3455.5
215.07031	8524.8
215.08577	6967.1
215.10681	35704.1
215.14302	13705.5
215.17989	4965.8
216.09341	3784.0
217.08617	25607.6
217.1012	50302.9
217.12236	18125.0
217.15916	5168.2
218.10875	6003.5
219.08051	11288.1
219.10152	29555.9
219.11691	116447.9
220.12108	10678.7
221.08087	10316.2
221.09618	47805.1
221.13248	116190.7
222.1003	5852.6
222.13676	12508.6
223.07521	15627.5
223.09657	11072.3
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224.15572	5375.1
225.09091	48684.5
225.1115	6340.9
225.1274	42783.0
225.1637	27816.5
226.13068	4327.7
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227.10663	37461.5
227.14296	38082.4
227.17938	97963.0
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229.10139	21216.8
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230.10814	9868.6
231.10172	30286.9
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232.12263	5187.4
233.08098	12011.7
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234.13704	4472.6
235.07607	11104.6
235.09657	219386.8
235.11154	48679.7
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236.09991	12717.3
236.15152	5520.7
237.09113	30309.0
237.11227	13679.9
237.1275	37416.1
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238.09415	3430.7
238.13097	3178.7
238.16887	6469.0
239.10664	61521.1
239.14305	37972.1
239.17929	30187.1
240.10928	3563.3
240.14677	3949.6
241.08606	12988.4
241.10083	12834.7
241.12219	51644.0
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242.10873	5011.6
243.10219	32487.7
243.11589	27620.2
243.13785	12083.2
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245.1176	20772.3
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246.13684	9270.7
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247.09666	16452.0
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247.14786	55416.3
248.11746	5742.3
248.15193	6814.1
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249.11235	15186.4
249.1275	71721.4
249.16339	31613.9
250.13133	9586.1
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251.14293	33284.2
251.17935	41802.2
252.1102	7066.4
252.18362	5043.3
253.08592	8240.4
253.10704	66139.1
253.12227	38185.4
253.15845	26541.2
253.19508	22877.6
254.10933	6519.9
254.12553	3304.4
255.1017	28946.1
255.11693	15000.9
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255.17413	32273.6
256.12347	7218.0
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259.09659	37458.2
259.1116	20521.3
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260.15302	6236.3
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261.11215	50908.8
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263.09326	4897.2
263.10672	36068.8
263.1283	11801.0
263.14316	55528.1
263.17932	61529.3
264.11249	4728.2
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264.18408	5504.5
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265.19528	19290.4
266.1265	9679.6
266.16345	4394.7
267.10153	17949.3
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267.13788	82730.4
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268.14151	7429.4
269.0802	3774.3
269.11722	52725.1
269.13248	26959.2
269.15381	12417.1
269.18997	9172.4
270.13708	4016.3
271.09692	10617.5
271.11169	12549.1
271.13284	23283.6
271.14816	34734.1
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272.11868	3572.9
272.15491	3893.4
273.112	36483.5
273.12738	31790.5
273.14938	4479.4
273.16336	35428.1
274.13098	6188.3
275.09247	5607.6
275.10605	21796.5
275.12787	23268.0
275.14304	27805.4
275.17929	29241.8
276.14795	3489.8
276.18491	3597.4
277.10794	7431.5
277.12207	56917.7
277.15823	25049.8
277.1951	58104.9
278.12799	6423.7
278.19882	10848.6
279.10205	12103.8
279.12265	33712.5
279.13834	23108.3
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280.12497	6183.2
280.14069	3681.9
280.17917	9053.9
281.11725	30101.7
281.13293	12721.8
281.15356	38343.3
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282.121	4225.2
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285.16403	21919.5
286.17123	5262.9
287.09375	14105.9
287.10678	7426.0
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287.14313	19285.5
287.1792	39933.3
288.1312	6893.5
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289.12219	25878.2
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290.16315	4740.9
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291.13776	73886.2
291.17389	17470.5
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321.18478	35221.3
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323.11252	54960.9
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323.18118	4957.0
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327.12241	6788.9
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328.14407	6081.9
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333.13049	3771.5
333.14853	14011.3
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333.22171	9946.7
334.18872	8871.8
335.12802	9734.6
335.14505	5816.3
335.16183	14324.3
335.19958	5493.4
337.14325	38569.5
337.19647	6506.8
337.21634	19516.6
338.14771	4687.5
339.12439	6223.4
339.13968	6556.4
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339.17599	7057.2
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342.19427	3641.9
343.13446	5914.4
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345.22034	6483.5
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347.2002	77002.3
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377.15787	6785.9
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383.14758	26109.5
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386.21979	4842.9
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387.19482	14031.2
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399.23221	15794.6
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403.22644	53284.5
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428.23294	5551.9
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433.20511	3790.2
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435.25366	7464.6
437.19431	6398.2
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441.24551	4317.4
441.27939	9032.1
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443.25867	25879.5
445.23648	39773.1
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446.24023	7492.6
447.21902	5315.0
447.25372	7872.5
447.34607	10223.5
449.19675	4644.8
449.24957	23629.7
450.25308	4526.9
451.22787	6615.4
451.26312	15218.9
453.24197	8523.8
457.20157	31045.6
461.26892	42275.0
462.27191	10281.1
463.24774	32334.6
464.25208	6227.0
467.25833	33844.5
468.26111	7234.7
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469.27383	35489.6
470.2774	10768.3
471.20346	5728.1
471.25323	13469.0
473.21783	3860.9
475.21094	34060.2
476.21326	6506.4
477.24191	25496.1
479.20572	4695.6
479.2793	60099.4
480.28391	7769.7
481.25885	5255.6
485.26901	38799.3
486.2738	7439.5
487.24905	7956.7
487.28366	46374.8
488.25455	4093.8
488.28775	12098.8
489.26492	7775.3
493.22205	36797.3
494.22595	6832.0
495.25211	62102.8
496.25711	19280.1
497.29047	22015.8
498.29385	4875.2
503.27902	10444.2
505.25656	7276.0
505.29431	62165.4
506.29752	7206.6
507.27478	6719.2
511.23245	34475.6
512.23712	9458.0
513.26337	102874.1
514.26746	30487.5
521.29016	6091.7
523.27112	6197.4
523.3053	20334.4
529.24335	12081.5
531.27368	163471.3
532.27747	34857.4
533.289	4278.9
549.28442	295955.2
550.2879	69221.2
551.29956	5712.1
567.29498	240990.7
568.29767	50059.3
585.3056	96373.4
586.30908	25328.0
609.30725	3702.9
650.36969	4121.0
712.36847	5287.3
730.37921	19004.3
731.38837	4383.4
748.38977	99691.6
749.39215	26503.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Y0
PEPMASS=754.402188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 327.1332) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Y0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Y0
SCANS=4325
ADDUCT=[M+H]+
EXACTMASS=753.394888145517
FORMULA=N/A
SPLASH=splash10-000i-0952110000-0912c2e6a0d1c56b87c9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.04929	5913.9
107.08569	11704.7
108.08873	2152.5
109.06494	2676.4
109.10136	13218.7
111.04395	2693.4
111.08076	2237.8
113.05984	4669.6
116.18449	1785.4
117.06998	19417.3
119.08569	10806.4
121.06496	2276.4
121.10137	11757.4
123.04423	3711.4
123.08046	5790.2
123.11698	2841.8
125.05967	3172.2
125.09595	3363.9
127.03915	1954.5
128.06201	4544.8
128.07071	5348.9
129.07001	18162.8
131.0491	4513.9
131.08575	16622.7
133.06493	7073.3
133.10133	16016.4
135.08055	7616.2
135.11713	8591.4
137.05991	7156.6
137.09622	4896.1
139.03914	93208.4
139.07547	3205.4
140.04279	2034.8
141.05484	9061.3
141.06996	7708.0
143.08572	15383.7
145.06494	5477.7
145.10138	14091.4
146.08133	29656.0
147.08055	8805.1
147.11702	14957.1
148.12032	2435.8
148.39313	1721.7
149.05991	4679.1
149.09622	5589.4
151.03899	2451.6
151.07552	8369.0
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151.43015	1768.2
153.0545	2243.0
153.06964	1771.9
155.08569	7615.1
157.06497	4509.3
157.10168	9546.8
159.08029	6273.7
159.117	14154.8
161.05998	4220.5
161.0963	6715.0
161.13272	5398.6
163.07558	8994.1
163.11136	2818.8
165.05487	2813.9
165.06985	2300.1
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166.75632	1815.4
167.08578	12294.9
169.06451	2485.7
169.08618	3649.6
169.10149	11165.9
171.08076	3316.1
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172.52396	1646.9
173.05975	3963.7
173.09613	7992.3
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175.07552	4578.0
175.11174	5870.3
177.05467	14469.9
177.09113	13266.1
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179.0856	4995.2
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183.08049	6959.9
183.10129	4769.7
183.11691	6603.8
185.09659	4718.1
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187.07559	5333.0
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187.14864	14872.9
188.15175	2248.5
189.09129	3737.3
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191.08545	3169.8
191.10674	5870.3
193.08612	6896.6
193.10139	6050.8
193.1225	5323.3
195.08118	2519.7
195.10199	16724.6
195.11687	10654.2
197.08084	4163.3
197.09621	5070.1
197.11801	2166.4
197.13284	11925.9
199.07552	2842.9
199.0965	6947.0
199.11198	4601.8
199.14825	5893.3
201.09126	3660.5
201.1275	4637.6
201.16441	10344.9
203.1068	2006.1
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205.10158	4498.7
207.1017	1756.9
207.11696	7162.0
209.0963	4221.7
209.13268	7494.5
211.07562	3780.1
211.09688	4715.6
211.11218	2519.5
211.14851	10162.4
212.15245	1793.3
213.09134	4458.3
213.11246	11468.2
213.1275	4106.6
213.16386	6371.4
215.10674	3712.2
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217.08641	2230.5
219.10201	6572.8
219.11708	5639.3
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221.09596	3776.6
221.1176	2905.4
221.13258	7058.3
223.0966	5805.2
223.11212	5792.4
223.14841	7285.4
225.0909	2436.1
225.1277	3510.3
225.16389	7038.0
227.10667	4344.3
227.14374	1991.3
229.12288	2209.5
229.15877	4112.2
231.10201	5147.7
231.11728	3425.5
233.13266	4908.4
235.09668	5484.6
235.1116	2788.7
235.1333	3735.2
235.14824	9415.7
237.11227	6645.6
237.12486	1817.7
237.16414	13467.0
239.10674	3180.3
239.14323	7279.5
239.18042	1963.0
241.12184	2470.0
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245.13268	1746.4
247.09612	2242.6
247.11166	2458.0
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249.09146	1846.9
249.11256	7514.1
249.12766	5098.3
249.16484	3674.9
251.1066	3231.1
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251.1797	4812.3
253.15894	7457.3
255.10178	2659.1
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257.15369	9281.4
259.14886	2707.3
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263.10599	2854.8
263.12836	6661.6
263.14349	5084.1
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265.12241	1956.3
265.15958	9399.7
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267.12283	10113.1
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271.13364	2683.3
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273.1127	3844.2
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275.17917	3533.7
277.1579	2801.1
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279.17477	11949.2
281.13855	15963.5
281.15408	13694.5
281.19031	2646.1
283.16953	9602.9
285.14838	2924.2
287.12839	4887.4
287.17914	3047.2
289.15881	2585.1
289.19501	3310.3
291.13834	4212.6
293.13885	2900.2
293.15442	2942.6
293.19037	7185.2
295.13354	2549.3
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295.20581	3559.1
297.11392	2063.2
297.18509	6294.1
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299.1795	2931.9
301.10791	3166.2
301.19534	2506.0
305.15433	4475.0
307.15384	2819.5
307.16956	10180.0
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315.61987	4871.0
315.63544	4492.2
315.65225	3103.1
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317.15271	2582.9
319.11728	3900.6
319.16971	2194.6
319.2049	2374.2
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321.18488	7466.5
323.16422	4516.0
323.18182	3086.8
325.18011	15548.5
326.18378	2849.7
327.15891	3060.9
333.13336	3599.0
333.18427	1952.1
337.12808	4629.6
339.19492	12570.6
341.13876	2392.7
343.19049	21640.0
345.18475	3492.8
347.20261	2491.7
349.18024	2816.2
351.14383	5394.9
357.20636	15774.5
358.20898	3095.1
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363.19537	3828.2
377.21149	5520.5
381.2067	5675.5
395.22174	3506.1
411.18079	2305.0
413.2485	2274.6
417.24451	3313.9
421.23657	2426.1
431.25955	2887.9
435.25256	2881.6
437.24777	5408.6
439.26486	2850.5
447.34674	2967.2
449.26849	5127.1
455.25854	7452.3
457.27365	8321.9
465.24213	2967.0
467.28064	9825.6
467.30792	2030.5
473.26947	5694.6
475.28564	11913.7
476.28906	2915.8
483.25336	16383.5
484.2579	4161.8
491.27917	4235.9
493.26126	2084.1
493.29431	9917.8
494.29617	2535.4
501.2645	22791.8
502.26807	4731.3
519.27466	40521.8
520.27753	11233.5
537.28497	55708.2
538.28754	13139.4
555.29608	25823.3
556.29858	4645.2
573.30469	2843.4
600.72577	2071.4
785.62988	2077.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Y1
PEPMASS=754.403642
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 327.1346) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Y1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Y1
SCANS=4326
ADDUCT=[M+H]+
EXACTMASS=753.396342301582
FORMULA=N/A
SPLASH=splash10-00kr-0961110000-308823b56bc5e27b719e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
104.21362	2078.3
105.03365	2580.9
105.07005	35566.3
107.04922	24816.4
107.08566	22607.9
108.08896	3797.1
109.06493	10336.0
109.10131	14992.9
110.06021	4417.6
110.10493	2212.8
111.04418	5328.1
111.08073	4818.4
113.05977	11427.1
115.05429	4580.8
117.06998	54656.8
119.04943	4126.9
119.08569	25341.6
120.08895	3434.5
121.06493	9937.3
121.1013	22618.2
122.06027	5756.1
123.04412	11855.9
123.0805	12580.7
123.11701	4874.7
123.77741	1907.8
125.02345	4850.5
125.05993	6755.7
125.09633	3417.9
126.06374	2216.2
128.06239	2166.7
128.07076	5919.4
128.36726	2308.2
129.07001	41563.0
130.07341	4475.0
131.0493	26320.2
131.08569	45645.1
132.0892	2370.4
133.06494	18468.7
133.10135	39753.8
134.06064	2770.0
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134.10477	4273.3
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135.11685	8375.5
137.0598	13770.1
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138.05504	7886.1
139.03912	125201.1
139.07562	5749.2
140.04239	8017.0
141.05458	13497.1
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142.05786	2269.4
142.07793	3862.6
143.08568	33655.7
144.08919	3977.1
145.06497	9570.5
145.10135	43290.6
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147.04413	2217.5
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147.11696	38050.8
148.03963	3294.1
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148.08331	2087.2
148.12048	3755.5
149.06012	8619.2
149.09639	12224.2
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150.13612	2842.0
151.03935	3500.4
151.07559	11840.5
151.11194	4209.1
153.05457	2460.9
153.07011	4002.0
155.07036	4005.4
155.08568	27665.8
157.06503	10764.0
157.0863	2469.5
157.10132	24131.2
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159.04434	1933.7
159.08084	14964.0
159.11714	30318.9
160.06967	2026.2
160.0759	8899.5
160.12057	3053.7
161.06006	10396.5
161.09619	14286.1
161.13283	16047.9
162.09175	2962.2
162.09987	2379.4
163.07559	26526.4
163.11188	4386.1
164.07843	2682.6
164.09212	4928.7
165.05484	4516.2
165.0914	6475.0
165.12753	2513.5
167.07045	2896.8
167.08572	25006.8
168.08888	2462.3
169.06506	9562.1
169.08592	3350.4
169.10141	29497.1
170.10475	5999.1
171.08076	19604.5
171.11705	30831.0
173.05971	4676.2
173.09634	12713.6
173.13277	19782.9
174.0918	5285.6
174.67841	2086.5
175.07556	10014.8
175.095	2142.2
175.11221	10291.6
175.14857	4657.2
177.05482	16265.4
177.0912	27608.2
179.0706	10054.6
179.08591	12301.4
179.10677	8647.7
180.11029	3597.3
181.0863	13706.2
181.09326	2291.6
181.09476	2553.1
181.10147	24437.8
182.10497	3033.4
183.0807	24735.0
183.10202	14257.7
183.11717	18330.5
184.0842	3651.4
184.1199	3886.3
185.05997	3457.2
185.09644	10098.8
185.13272	32248.3
186.091	4503.2
186.13614	7454.3
187.07545	12525.1
187.11174	8913.2
187.14838	23395.2
188.15158	4906.8
189.09157	5854.0
189.12753	2535.6
191.0706	3193.3
191.10683	11002.4
193.08618	16348.2
193.10124	12786.7
193.12222	11882.1
194.10457	3201.0
195.08095	4617.8
195.10182	25044.4
195.11681	15200.4
197.05916	2704.6
197.09618	14803.8
197.13264	22012.4
199.07555	3167.5
199.09706	5618.0
199.11189	6977.7
199.14838	9189.6
200.07916	2468.6
201.05489	3202.2
201.09114	7327.1
201.12744	4301.0
201.1638	9916.6
203.07028	2442.1
203.10669	4139.8
203.14362	2544.5
205.08635	16476.2
205.10118	12280.1
206.08966	2957.3
207.10152	4594.8
207.11696	10022.9
209.09644	6419.7
209.13255	10443.8
211.07578	5859.0
211.0968	6702.6
211.11191	15621.8
211.13344	4276.9
211.14847	37143.7
212.15208	4986.6
212.43274	2408.0
213.09158	14396.9
213.11227	24254.8
213.12756	4822.3
213.16405	11215.8
215.14357	8273.3
217.08662	3111.4
217.12256	5262.8
217.1591	5110.4
219.10202	13238.8
219.11731	9088.1
221.09618	4091.8
221.11714	9899.6
221.13297	13544.8
223.09706	22084.1
223.11162	5898.5
223.14873	17299.3
225.09145	6597.0
225.12796	6113.5
225.16425	21722.9
226.0952	2616.9
226.16751	6192.0
227.10683	6903.7
227.14388	4003.6
227.17993	3598.1
229.12273	2545.5
229.15895	7249.7
231.10234	6716.6
231.117	4586.1
231.17467	2416.0
233.09764	2680.3
233.13297	8322.6
235.07605	4841.3
235.0972	12901.3
235.1125	7178.8
235.13361	5086.7
235.1485	19251.9
237.09131	4129.0
237.11244	7690.7
237.12737	5548.3
237.16418	23777.6
238.16716	3569.3
239.10696	6315.7
239.14319	15198.3
239.17989	4346.3
241.12239	4154.1
241.15907	6970.2
243.13805	3833.8
245.11787	3408.0
245.13242	4725.7
245.15302	2353.7
247.09628	3571.8
247.13359	2998.7
247.14815	8290.1
249.11252	18795.4
249.12706	4971.1
249.16402	11249.8
250.1158	5540.4
251.10683	4737.2
251.1304	2582.6
251.14279	10589.2
251.17982	8900.3
253.12276	7082.6
253.14539	3926.8
253.15906	76746.3
253.19583	3333.0
254.16292	20293.9
255.13811	5232.0
255.17485	7290.2
256.16946	4192.2
257.11819	2103.7
257.13303	3104.2
257.15369	16624.3
259.14771	4380.7
261.11276	3477.0
261.12735	4277.2
261.16327	9899.7
262.16766	2664.9
263.10641	5964.9
263.12823	13935.5
263.14359	13012.2
263.17999	5648.6
265.12262	7262.4
265.15927	16721.7
265.19437	3021.9
267.12292	12835.7
267.13852	17215.9
267.1749	4926.3
268.14432	2418.2
269.11761	3159.6
269.13193	2254.8
269.15393	3561.8
269.19061	6931.1
270.18552	65505.4
271.13306	4727.7
271.1481	2864.0
271.17026	10112.3
271.18863	18178.2
272.17389	2674.5
273.11243	8333.1
273.12683	3268.6
273.16403	4134.9
275.12778	4687.0
275.14252	2958.1
275.17975	7950.6
277.15915	6893.2
277.19547	5044.2
279.13879	3800.0
279.17465	25979.9
280.16785	2735.7
281.1185	2232.8
281.12302	2436.0
281.13855	20921.0
281.15393	17654.8
281.18954	4690.1
282.15842	4274.0
283.13364	4637.5
283.17001	14366.3
285.12759	2574.7
285.14877	10021.7
285.164	4351.6
287.12802	8477.1
287.1423	2722.0
289.12231	3906.2
289.1445	3462.8
289.15918	3896.2
291.12292	2481.0
291.13837	8804.0
291.17529	3941.2
292.14252	2459.5
293.1189	2260.9
293.13846	4280.5
293.15396	7759.3
293.18994	6196.7
294.18607	2876.4
295.16962	6757.5
296.2009	13350.6
297.14859	3604.1
297.18509	12952.4
297.20444	5947.3
299.1651	3808.8
299.18063	6574.6
301.14374	4738.7
301.15979	2285.9
301.19504	3277.4
303.13846	3518.5
305.15399	7749.8
307.13251	3242.8
307.1539	3057.7
307.16943	12780.4
308.17273	3351.0
309.14871	5710.9
309.16528	2322.0
309.18445	3195.3
311.12833	3545.0
311.14737	2347.2
311.1644	6571.8
313.17899	3676.8
313.19574	5750.4
315.17532	2696.8
315.21066	4244.4
317.19019	5561.0
319.17035	3164.3
319.20551	4877.2
321.15048	2363.1
321.18521	22105.0
322.18027	13967.2
323.16565	4497.3
323.18314	4957.4
325.18005	25538.9
326.1835	5241.4
327.19504	3306.9
329.17468	6446.1
331.16904	3279.3
331.2063	3581.7
333.13376	7016.6
333.18454	2661.5
337.1452	3118.4
337.18051	3028.1
338.21121	5220.9
339.19595	11988.1
339.21457	4488.6
341.19144	6085.8
343.16992	4454.6
343.19003	35651.1
343.20752	3587.1
344.19504	4547.3
345.18646	3387.0
347.16406	3584.4
349.17999	2937.6
351.14417	6029.9
353.17621	3126.7
355.15421	2814.5
356.22284	4284.7
357.18591	3509.6
357.20642	11676.8
357.22055	2244.9
357.2258	4360.9
358.20959	2881.6
359.20084	8757.7
360.20404	3886.3
361.18008	2618.0
361.21689	4919.6
363.19592	8655.6
367.15305	3735.5
369.18677	3424.6
374.24777	3521.4
375.19656	3262.4
375.23083	3103.0
379.2276	4604.2
381.20593	10803.1
382.27252	3238.7
393.17078	2789.1
395.22287	3914.9
403.22797	3447.6
405.20737	3571.0
416.26187	3550.1
417.24112	3339.6
418.24667	2771.5
421.23743	6470.3
423.25488	3424.8
429.27826	4602.0
435.25247	3022.4
437.24786	9034.7
438.25122	3403.7
439.26306	7166.9
449.2363	2463.1
449.26965	6147.6
453.26379	4380.8
455.25848	12565.1
456.26175	3189.0
456.28992	7482.7
457.27243	20366.2
458.27646	12236.5
459.25397	4359.0
461.27008	3347.3
465.24307	15316.8
466.2467	6348.7
467.27979	12211.4
468.28232	4171.6
473.26965	10378.5
474.30228	14586.0
475.2843	14465.8
475.30954	4853.9
476.28784	3233.8
482.2691	5915.6
483.25272	41196.2
484.25641	19124.5
485.2919	2421.6
487.24628	4562.7
491.27829	4326.1
493.29532	12737.9
500.28024	24570.1
501.2601	37086.3
502.26596	20099.8
503.27139	3476.6
505.25992	5149.0
518.29071	52374.0
519.26886	57676.7
520.27716	19888.4
523.26917	12118.5
524.2724	3947.3
536.30115	19352.3
537.28351	72209.7
538.28729	20000.4
541.2804	5869.9
555.29523	32460.6
556.29779	10365.2
588.27808	2954.4
754.37061	3183.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Y2
PEPMASS=761.4103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 334.1413) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Y2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Y2
SCANS=4327
ADDUCT=[M+H]+
EXACTMASS=760.403000219044
FORMULA=N/A
SPLASH=splash10-0ar0-0952000000-5aa24458ac3cc11dfb57
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05438	19781.5
103.29447	4133.4
105.03384	9076.4
105.04484	5317.3
105.06995	231679.7
105.25471	4264.5
106.07349	9652.6
107.0492	68212.6
107.08557	167774.7
108.05258	3960.8
108.08925	7962.1
109.02865	11650.1
109.06487	35679.7
109.10125	192363.3
110.10464	6735.3
111.04412	100601.0
111.08045	58906.4
111.08385	5147.3
112.04756	5721.3
113.02335	189168.9
113.05962	21014.5
113.09611	34986.5
115.0543	34850.0
117.0699	194839.2
117.07385	10391.8
118.07344	6410.3
119.04934	24586.3
119.0856	207970.8
120.08906	10999.7
121.02848	6646.1
121.0648	120512.5
121.10121	120803.8
122.06859	4777.0
122.10471	8975.9
123.04408	169133.3
123.08044	47411.3
123.11686	66450.1
124.04769	8673.7
125.02352	11086.4
125.05985	23823.4
125.09616	70978.1
125.10046	5085.3
125.71531	4401.7
127.03918	13418.9
127.07552	12732.4
127.11192	13461.6
128.06215	31589.8
129.05467	74172.7
129.0699	190236.4
130.07365	8288.8
130.07803	7442.3
131.03419	6486.9
131.04924	39096.3
131.08559	250082.6
132.08919	10850.4
133.06483	111957.6
133.10118	136948.0
134.10475	6967.4
135.04411	53521.2
135.08052	49660.1
135.11685	103903.8
136.08415	5421.8
136.12062	7824.7
137.02348	7676.2
137.05975	68171.9
137.09608	43674.0
137.13289	19501.6
138.06349	4378.7
139.03909	28917.5
139.07545	75205.3
139.1118	32252.4
140.11548	4127.6
141.05469	38109.5
141.06996	65722.9
141.09091	4609.4
142.07321	8300.8
142.07808	8564.5
143.04938	15435.1
143.08566	177470.7
144.08899	10114.7
145.0649	73358.7
145.10127	160155.9
146.10468	8140.4
147.04419	70096.4
147.08055	83754.9
147.11685	84989.9
148.04752	7599.3
148.08379	6253.0
148.12022	8203.1
149.05986	124253.2
149.0963	30888.4
149.13269	42656.5
150.06355	9076.1
150.09966	5138.6
151.03923	39943.7
151.07552	120530.2
151.11192	82611.6
152.07889	10217.2
153.0547	34903.0
153.0703	22251.6
153.09161	8317.1
154.07794	7599.6
155.0708	6769.9
155.08566	158522.9
155.10716	5669.8
156.08881	8736.4
157.05011	8001.2
157.06499	44379.1
157.08643	13083.5
157.10138	138579.1
158.10524	7931.1
159.04434	12336.8
159.06563	8658.2
159.08066	53041.5
159.11703	129770.4
160.08386	5489.7
160.12044	8855.7
161.05981	42661.7
161.09637	43216.7
161.13271	77325.0
162.06367	6558.7
162.13625	7154.6
162.50288	4896.3
163.03932	19825.5
163.07549	73983.2
163.11217	10297.0
163.14861	25478.6
165.0549	56313.8
165.07034	18975.3
165.09117	28925.2
165.12785	12947.2
166.07811	15983.9
167.07048	96217.6
167.08571	99974.2
168.08839	7067.5
169.05008	6433.0
169.06483	25867.7
169.08629	17373.1
169.10135	157883.8
170.10501	14367.1
171.08049	66355.9
171.1169	117865.4
171.1237	5605.0
172.08401	7086.8
172.12036	6732.1
173.05978	73961.4
173.09622	31871.9
173.13252	74432.0
174.10001	4972.4
175.03957	15833.2
175.0755	30287.0
175.1118	23215.3
175.14822	50322.8
177.0549	22762.0
177.09149	16562.7
177.12776	10651.1
177.1644	7178.6
178.07756	4704.8
178.62546	4267.0
179.07039	71794.4
179.08566	49072.7
179.10703	6132.9
180.07407	4729.7
181.04987	12315.2
181.06502	9344.6
181.08633	19206.3
181.1012	116632.6
181.10858	8587.5
182.10426	9651.3
183.06544	23324.3
183.08063	48468.8
183.11694	100438.4
184.11942	5810.3
185.06006	15813.0
185.08141	34423.1
185.09625	63525.5
185.13254	84125.9
186.10011	4657.2
186.13618	5831.4
187.07555	56385.7
187.11205	29904.0
187.1483	48347.4
189.05498	15054.6
189.09103	95070.0
189.12746	15393.4
189.16409	17809.4
190.09494	6072.9
191.07034	150986.1
191.08585	18200.5
191.10678	6774.3
191.14305	7900.0
192.07407	7694.5
192.09357	8568.0
193.08646	17591.0
193.10118	64057.6
194.10847	4894.7
195.06569	21551.4
195.08063	36303.9
195.11688	86563.6
196.12033	8417.2
197.06009	15485.2
197.08116	31303.8
197.0961	44326.2
197.13249	77118.9
198.13536	5874.4
199.07558	41312.3
199.11176	42245.9
199.1483	48946.6
200.07864	4721.1
201.05499	17315.9
201.09119	31919.5
201.12766	20379.4
201.16405	33577.2
203.07051	13690.0
203.08615	9810.8
203.10693	19698.5
203.14305	11666.3
204.09372	5648.4
205.08614	119097.8
205.10097	40750.9
205.15836	4785.1
206.08965	7381.9
207.06491	29322.3
207.08093	15570.0
207.10179	70530.8
207.11676	85793.8
208.06924	7092.3
208.10576	7545.6
208.12589	5026.0
209.0809	229844.1
209.09547	32884.5
209.13249	72216.6
210.08481	9851.5
211.07527	22400.2
211.09718	4730.5
211.11157	36679.8
211.14813	65794.9
213.0761	5819.4
213.09109	55968.7
213.12804	22663.6
213.16383	49746.9
214.16975	4889.4
215.0704	31076.7
215.09187	9910.4
215.1067	29447.9
215.14369	17981.0
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217.08626	52984.2
217.10124	22354.8
217.15927	8288.2
219.06587	16211.0
219.08078	5715.9
219.10196	15493.6
219.1169	57639.5
220.08862	4742.9
221.08124	15517.4
221.09604	39803.6
221.13289	78241.0
222.10155	5931.5
222.1389	7523.4
223.07552	42433.6
223.09717	22573.9
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223.14833	48691.0
225.07629	11966.7
225.09102	41416.5
225.11223	8519.8
225.12772	27084.7
225.16391	40173.9
227.09171	41930.2
227.10678	29909.1
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227.1794	22139.7
228.09465	8304.7
229.08638	17844.0
229.10196	12742.1
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229.15903	10725.6
231.06487	10201.2
231.10197	96601.2
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232.10571	7091.8
233.08119	66335.1
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233.11818	19070.0
233.1331	45660.5
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235.09692	28357.7
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235.14828	48436.2
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237.07642	12192.1
237.09152	53442.1
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237.16383	41088.9
238.09503	7166.4
239.07097	5560.3
239.10677	47567.0
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239.17972	32879.6
240.11035	5807.2
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241.08624	33751.1
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241.15933	17734.9
241.19559	15920.3
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245.13313	31596.5
246.14005	5453.7
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249.09125	21374.4
249.11285	49702.4
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250.11603	9891.9
250.16867	8546.7
251.07179	6203.2
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253.08685	8987.4
253.10928	7677.0
253.12283	24852.4
253.15891	14669.9
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255.10211	41465.8
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255.17488	8347.7
257.0816	7404.5
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258.1395	9666.5
259.09683	189524.9
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260.10004	22060.5
260.15317	5880.9
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263.09351	7507.6
263.1066	25503.7
263.14313	24300.0
263.17981	24394.1
265.0864	15187.0
265.10907	8871.2
265.12241	36091.4
265.159	22918.9
265.19537	21863.4
266.12671	4945.6
267.10242	22199.5
267.1232	37043.5
267.13849	21085.1
267.17413	32379.7
269.10275	11987.3
269.11786	16808.4
269.13306	19526.7
269.15442	11290.6
269.19064	13004.5
270.14124	4871.9
271.11243	14540.6
271.13403	8127.9
271.14795	34249.6
271.20593	4701.6
273.11255	20327.8
273.1283	19186.9
273.16431	18677.7
275.09186	13847.4
275.10715	16695.7
275.12851	16509.7
275.14368	23711.8
275.17987	20159.9
277.10739	314685.5
277.12247	33091.8
277.15833	21435.8
277.1954	11685.8
278.11093	31405.4
278.12466	6685.9
279.10187	10527.1
279.12424	9698.0
279.13708	21804.3
279.17496	16876.8
281.11795	17348.0
281.13303	5433.5
281.15445	9173.3
281.19058	12899.7
283.09677	94597.0
283.11227	6833.7
283.13287	15881.5
283.1488	19787.8
283.16959	9498.1
284.15546	5097.9
285.11288	21175.4
285.12762	10609.0
285.16415	18917.1
287.09256	6610.1
287.10776	15310.2
287.12802	11179.8
287.14267	24898.6
287.17981	8368.1
289.10803	7775.5
289.12299	26277.9
289.15891	11790.2
289.19574	13757.8
291.1377	26019.7
291.17471	16367.9
291.21082	19692.7
293.10263	6813.8
293.11774	16638.1
293.13855	4550.2
293.15408	16241.0
293.18988	11637.3
293.22678	12395.0
294.1395	4855.0
295.11804	116800.8
295.13324	14059.6
295.14847	7564.1
295.16934	5342.7
295.20636	7602.9
296.1217	9155.6
297.11279	10841.6
297.12949	10458.1
297.14899	11711.1
297.16458	11441.6
297.18576	15911.1
297.22113	4995.6
298.15146	4854.7
298.18863	5648.4
299.0921	12166.7
299.10846	4644.4
299.12811	10486.0
299.14395	17365.8
299.18002	11097.7
301.10718	247045.5
301.14368	9841.3
301.15955	12802.0
301.19525	9194.6
302.11069	23790.7
302.16611	5836.7
303.12256	21967.6
303.13861	22240.3
303.17523	19757.8
303.21045	9502.5
305.11841	11010.5
305.15344	21738.5
305.19046	13506.0
307.13272	20966.3
307.16843	8331.0
307.20554	5899.7
309.14929	17370.8
309.16531	9225.8
309.18387	7644.3
309.22186	27564.7
311.0907	26403.9
311.12796	8032.1
311.14392	9484.1
311.2384	5754.3
313.10864	5578.5
313.12662	15206.8
313.15912	11562.0
313.19577	11098.7
315.14029	20984.6
315.15732	7256.2
315.17529	15564.1
317.10254	20562.9
317.1192	6536.7
317.13779	6354.5
317.15442	22533.3
317.19147	9726.3
317.22684	19139.0
319.11768	246945.9
319.17001	18140.5
319.20709	8337.8
320.12091	29148.0
321.13199	8918.7
321.14847	17290.8
321.18546	15319.4
323.12717	11131.0
323.16452	11788.1
323.20108	11863.8
323.23709	5399.1
325.10684	7871.0
325.14279	8983.5
325.16013	7093.1
325.25348	6628.2
327.13913	11321.0
327.15802	8479.0
327.17563	13450.1
327.21118	8448.9
329.10214	27047.4
329.13803	5635.0
329.15466	15077.8
329.19058	14286.4
331.13385	11136.0
331.17014	19265.6
333.14923	10835.5
333.16638	7434.8
333.18564	6972.0
333.2225	12875.4
335.11249	11745.9
335.16367	9394.6
335.20093	5175.5
335.23712	42416.0
336.2403	6211.6
337.12781	34219.5
337.14346	5459.6
339.17548	11819.5
339.19421	7679.2
339.21259	7027.8
341.19031	10449.0
341.22769	9367.1
342.1944	5390.5
343.16986	16040.1
343.20529	6490.6
345.14935	20080.1
345.18555	11382.5
345.22226	11009.7
347.11176	21698.0
347.16507	6894.8
347.20062	8204.5
349.17896	10744.1
351.15796	9525.6
353.19135	6830.2
353.24768	42197.3
354.25125	9235.5
355.17032	8883.5
355.24347	5849.4
357.18671	7224.2
357.22275	6067.6
359.20099	10544.9
359.23819	16983.0
361.18076	5853.2
361.2533	6255.2
363.15897	7700.3
365.12308	32269.0
366.12762	7034.5
367.13483	5579.9
367.17108	9854.5
367.20871	5891.8
369.13269	8655.4
369.18701	10125.1
369.22186	6381.2
371.16513	13409.2
373.18027	14814.7
375.15979	6947.8
377.13824	12953.4
377.1738	9009.1
377.24805	44729.9
378.25241	12657.4
383.16571	9762.7
383.20087	7196.8
383.2381	7532.8
385.18253	6630.4
387.19672	11578.8
387.23227	20643.4
389.1745	7798.4
391.1539	8789.8
393.18695	8502.6
395.14908	7633.4
395.2023	7907.2
395.25787	12217.9
397.21799	8780.2
399.19629	6522.7
399.23315	7282.2
401.21344	6042.3
403.19058	8227.9
403.26385	8173.1
405.24268	30998.2
407.18472	6339.5
413.17618	5531.4
413.2124	8419.7
413.24893	10177.1
415.19177	9951.8
415.22794	6807.2
417.20911	5753.6
419.25854	7197.3
421.16522	8093.6
421.27597	7180.4
429.17206	6176.7
429.20685	9465.4
431.25775	6930.8
435.26849	6028.2
439.17499	8032.7
439.22787	9108.2
439.26312	11288.8
441.24307	8844.5
443.22302	8148.8
443.25552	8314.8
455.25873	6869.7
459.25223	10630.0
479.21991	5492.6
479.29218	8755.1
481.20169	6536.7
481.27441	10153.9
487.24832	14080.2
497.30685	6304.8
499.28528	15997.3
507.29019	14280.5
525.30127	21905.9
526.30469	9181.6
533.27063	6920.4
535.22937	7277.7
543.31183	17476.4
561.3172	5178.4
567.27448	5807.8
569.29028	7001.6
574.30432	5503.6
579.27435	6904.9
583.34015	6211.4
585.28461	6404.0
591.34821	6200.9
597.28473	7763.1
599.31189	7944.7
601.3515	5799.3
607.34558	6786.1
609.35828	8327.3
615.29486	7091.5
617.32623	12613.5
625.35175	11078.0
627.37006	10032.1
628.37158	6310.5
633.30524	8342.5
635.33844	23178.3
636.34009	9791.3
645.37927	9106.4
653.34796	41161.3
654.3512	12992.0
663.38983	6030.7
671.35718	57506.4
672.36121	14025.6
689.36932	52797.9
690.37146	14416.9
707.38092	24597.5
725.38934	9310.9
783.7226	5657.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Y3
PEPMASS=762.368366
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 335.0994); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Y3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Y3
SCANS=4328
ADDUCT=[M+H]+
EXACTMASS=761.361065831253
FORMULA=N/A
SPLASH=splash10-0gdr-0971000000-05203d9f7cdda997f58f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05415	9085.9
105.03333	12465.3
105.06981	72455.3
105.24992	1972.6
106.07297	2328.3
107.04904	44993.0
107.08542	32920.0
109.02834	5879.0
109.06474	12998.8
109.1012	20934.8
110.06005	6115.8
111.04401	19866.9
112.0387	1846.0
112.16181	2143.1
112.42436	1905.7
113.02316	20350.6
113.05943	3428.4
114.05499	3448.5
115.05408	11429.3
117.06973	84054.2
118.13993	2200.7
119.0489	15476.7
119.0813	4400.7
119.08543	63386.5
121.02835	12390.7
121.06467	26699.7
121.10102	30703.6
123.04398	30638.8
123.0802	6320.6
123.11666	13864.3
124.07542	2991.7
125.02323	8291.2
125.05965	4579.9
126.05498	2421.3
128.06195	11687.5
128.07043	23219.6
129.0697	89566.5
130.07327	4376.0
131.04907	15470.9
131.08043	4058.3
131.0854	75788.0
132.06552	6347.5
132.08881	5148.0
133.06459	26093.0
133.10101	29910.0
135.04385	38802.3
135.08047	9117.5
135.11656	22518.8
136.04695	2709.9
137.02321	4468.1
137.05962	20575.0
137.09601	2960.2
137.13251	4081.7
139.03882	167924.4
139.11209	2221.9
140.04222	6199.5
141.05453	6273.9
141.06967	46730.5
142.08611	11036.1
143.08537	60450.7
144.08835	2738.9
145.028	2816.3
145.06464	32831.5
145.10101	33272.1
146.08121	3333.5
146.10449	2472.9
147.04387	21531.7
147.08018	23321.3
147.11676	28092.2
149.05963	16451.0
149.09605	4269.9
149.13239	30573.2
150.13589	2732.8
151.03905	17600.7
151.07536	7698.2
152.06171	3916.7
153.05463	6754.1
153.06981	12895.7
154.07776	3842.1
155.03336	2579.2
155.07022	3183.6
155.08539	49500.9
156.06531	10247.0
157.04959	12001.6
157.06473	24855.7
157.09529	3193.1
157.10115	34638.1
157.10713	3711.6
158.08098	2930.9
159.04422	4095.6
159.08043	26275.6
159.11684	21974.5
159.16046	2355.1
160.08304	2177.8
160.11958	2557.3
161.0598	18971.6
161.09605	4986.6
161.13245	68964.0
163.03885	18110.5
163.07483	10232.9
163.11183	5129.8
163.1481	6229.2
165.05453	32990.1
165.06972	9393.9
165.12737	5124.5
166.0777	5154.6
167.03391	13366.4
167.07007	3058.4
167.08543	63723.5
169.06468	12729.1
169.09448	3795.1
169.10118	39304.9
170.08105	9257.1
170.10405	4389.5
171.08026	23635.7
171.11668	18257.7
172.08405	2755.4
173.05952	14542.1
173.09607	13648.3
173.13255	24131.9
175.03862	3582.5
175.07518	20954.4
175.11166	5343.1
175.14806	20931.3
176.09209	4406.3
177.05424	10202.8
177.12737	3347.8
178.07721	4315.8
179.06995	6229.4
179.08528	35826.7
180.09386	2978.8
181.04939	18069.5
181.06482	9902.0
181.10101	56412.6
181.10851	4679.9
182.08101	8521.2
182.10411	5281.4
183.06516	6256.0
183.08034	31130.3
183.11665	23304.6
184.11989	3770.2
185.05959	12896.4
185.09575	17256.0
185.13235	22737.2
187.07526	18292.3
187.11157	7612.5
187.14801	23297.8
189.05453	4321.3
189.09055	17484.0
189.12679	2278.7
189.16354	7798.4
191.0701	7391.4
191.08516	14486.2
191.10631	3059.9
192.09306	3892.0
193.04936	3832.6
193.0853	2310.3
193.1011	30401.0
193.90382	2723.0
194.10382	3010.0
195.06528	4322.7
195.08031	23110.0
195.11665	29661.7
196.11977	2425.0
197.05965	7905.2
197.08116	2651.3
197.09584	30319.7
197.13232	16001.3
199.06012	4569.4
199.07516	19176.0
199.11113	11773.8
199.14781	34837.5
200.09145	131863.5
201.05452	5939.2
201.09134	9082.8
201.0939	9355.1
201.12733	6403.0
201.16301	16496.7
203.0699	6953.4
203.08528	7278.3
203.10632	3681.6
203.14307	6757.7
203.17964	3979.3
205.08578	4373.6
205.101	22641.3
205.12193	2365.5
206.10484	2767.4
207.06502	3540.6
207.08003	10966.8
207.11688	18946.4
208.08792	4447.9
209.08092	5215.0
209.09598	24186.1
209.13228	15481.1
211.06041	2802.8
211.07515	14297.0
211.11159	14267.7
211.14767	11987.3
212.11572	2668.9
213.05449	3775.3
213.07558	25208.0
213.09053	17420.4
213.12714	7688.5
213.16379	15777.9
215.07024	8053.5
215.08527	2431.1
215.10634	9954.8
215.14291	14175.8
215.1792	13674.8
216.08612	10791.4
217.0491	2433.0
217.08588	14287.9
217.10091	17897.5
217.15872	4343.0
218.10199	72424.0
218.11116	3869.9
219.06554	2471.8
219.08052	7793.3
219.10548	6520.1
219.11674	21833.5
219.16016	2274.2
220.12128	3159.6
221.08076	8045.3
221.09615	17962.2
221.13239	11631.4
223.07542	10777.3
223.11169	15819.2
223.14799	17940.3
224.08096	2444.8
225.09073	18793.8
225.12729	11023.1
225.16356	28814.2
226.16675	4269.3
227.07024	6040.3
227.10654	9282.7
227.14326	6364.6
227.17908	11023.5
229.0858	7422.8
229.10101	6851.8
229.12193	4005.6
229.15825	4644.6
231.06517	6470.5
231.08025	2969.6
231.10144	5547.9
231.11713	11463.0
232.12138	2469.9
233.08066	31509.4
233.09575	9286.1
233.13248	10064.7
234.09676	11316.3
235.06097	4299.9
235.07521	8664.0
235.09657	22916.8
235.11104	15300.0
235.1478	7959.0
236.11263	41611.3
237.07535	2459.9
237.09071	12230.1
237.12672	12861.5
237.16338	13005.6
239.07039	4098.5
239.09149	15669.2
239.10538	11607.9
239.14299	9932.1
239.17963	12088.7
241.086	10204.7
241.12212	6939.6
241.15823	11528.8
241.19499	8256.2
243.06554	3178.6
243.10156	8794.1
243.116	11002.0
243.13786	4174.3
243.17412	10744.0
245.08076	6628.8
245.09586	10217.2
245.11792	2328.7
245.132	9994.0
245.15361	4199.3
247.07515	5095.6
247.0968	4950.1
247.11162	11889.5
247.14836	8775.8
249.07761	3234.7
249.09084	9588.9
249.12677	5237.3
249.16324	18969.1
251.07092	3151.5
251.09122	57229.2
251.10638	10645.4
251.14308	9920.7
251.1792	29823.2
252.09456	4356.8
253.08591	7217.6
253.1221	10214.2
253.15842	7163.5
253.19453	5050.4
255.10143	6612.3
255.11594	3968.5
255.13792	5349.3
255.17345	3339.5
256.12448	3068.3
257.08047	3684.4
257.13184	4060.8
257.15405	2731.8
259.05966	6890.3
259.09695	5199.1
259.11111	5730.4
259.14761	5379.0
259.16879	3620.4
260.11783	2491.1
261.07669	3784.9
261.08984	4565.4
261.11221	4966.0
261.12704	6653.5
261.16333	4389.4
263.09241	4857.8
263.10663	14199.8
263.14279	8236.5
263.17953	11078.8
264.18243	2586.1
265.08612	6225.2
265.10745	3834.5
265.12189	8064.4
265.15848	9175.7
265.19504	24493.9
266.16455	2624.9
266.1983	2694.6
267.10132	8244.4
267.13766	6307.6
267.17413	15353.0
267.21057	8440.0
269.08041	5484.5
269.11685	3787.6
269.13223	5744.2
269.15302	2901.7
269.18954	15891.4
271.09628	10387.9
271.11093	4011.2
271.16986	3716.6
273.09009	3989.1
273.11221	4002.9
273.12671	3916.2
273.16379	6692.7
275.09201	4897.2
275.10669	8797.8
275.14273	3660.6
275.17953	11280.8
277.0704	103153.6
277.08368	4155.1
277.10669	2778.7
277.12183	5990.0
277.15842	14484.8
277.19507	8050.2
278.07401	6853.1
278.16309	2780.0
279.10135	6265.2
279.17413	8161.6
281.11658	6799.3
281.13217	3495.8
281.1525	4192.8
281.18954	15054.8
283.11179	4551.8
283.13196	2931.9
283.14722	3633.4
283.16895	4458.4
283.20526	8038.1
285.11188	5366.1
285.12659	3090.4
285.18494	7738.8
287.09055	3317.4
287.17963	5535.8
289.08636	2862.4
289.10773	5456.0
289.12231	9134.9
289.15878	4763.5
289.19473	13927.2
291.08618	3813.5
291.10129	10034.1
291.12134	3476.5
291.13812	6564.3
291.17416	18162.0
291.20999	4331.2
293.117	4761.9
293.15329	9870.6
293.18951	30551.9
294.19305	3243.3
295.08102	19545.2
295.09601	3912.3
295.13284	3912.4
295.16888	20742.7
295.20566	3385.9
297.112	3478.9
297.12781	4601.2
299.10666	3397.0
299.14316	4656.0
299.17865	4245.3
299.20047	10202.3
300.20312	2431.6
301.10797	2328.9
301.14288	2490.7
301.15857	4104.1
301.19455	6345.8
303.13785	4561.5
303.17462	6104.0
305.15378	5580.2
305.18933	6635.3
307.1319	2749.3
307.16925	4625.0
307.20566	13335.8
309.11154	5348.7
309.14703	2743.5
309.18488	16868.5
309.22159	5091.8
310.18945	4396.8
311.16364	3723.7
311.20032	15159.3
313.10657	3630.7
313.17889	4179.5
313.1954	2638.4
315.08533	3592.2
315.13791	4089.6
315.17401	4815.5
315.211	5356.5
316.18066	2581.3
317.13666	2886.2
317.15372	5042.4
317.18976	18452.2
319.16971	8041.5
319.20505	5007.6
321.18481	6997.3
323.19998	4775.4
325.12369	2689.8
325.17902	3913.5
325.21567	5069.4
327.12161	2523.1
327.19495	3128.9
329.15402	2801.6
331.2059	7842.0
333.18427	12584.8
333.22128	3143.3
335.16473	3024.8
335.20056	20576.8
336.20383	2342.7
337.1059	4885.0
337.14273	4280.2
337.17899	5076.3
337.21594	8274.9
339.19507	6651.0
345.18527	7986.9
346.18909	2770.9
347.19995	3382.8
349.17899	3707.9
349.21622	2625.0
351.15967	4168.4
351.1951	12069.3
353.17447	4076.5
353.20944	10494.1
355.11731	9651.5
357.22159	2727.0
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359.19977	6826.9
361.14398	2930.9
361.17828	3246.1
361.21591	6278.9
363.19675	10115.2
364.19839	4013.6
369.20538	15419.9
371.22134	8295.0
373.12802	9452.0
375.2326	2438.2
377.1749	4474.9
377.21063	9238.8
378.21561	3357.7
379.18997	2508.7
379.22598	5325.7
381.20523	23636.2
382.20923	2478.6
383.19931	3198.6
385.21579	3498.5
387.19437	4725.0
387.21613	16029.4
395.22205	16598.2
397.19946	4181.8
399.21402	4088.0
401.21063	2867.9
403.22696	7098.5
405.1687	3043.4
405.20587	3369.8
407.2218	2426.0
409.21603	6200.2
417.24112	3733.0
421.19833	2368.6
421.20551	2549.1
421.23721	37291.1
422.24078	9013.2
423.18048	2903.5
423.21487	3534.6
427.22601	11532.2
429.24191	4417.2
437.21066	5125.1
439.24728	27269.4
440.25031	6693.5
441.19095	6546.3
445.23752	6217.8
447.25211	4439.0
455.22153	8740.9
463.24689	6458.6
465.22644	7599.8
465.26367	13236.5
473.23181	17994.3
474.23648	2835.2
483.23721	3999.5
491.24207	26772.1
492.24625	6340.5
509.25238	27760.7
510.2562	7717.0
527.26306	29795.8
528.26593	7456.8
551.88068	2800.9
563.53271	2738.4
726.34753	3110.6
744.35449	5125.9
762.3692	3732.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Y4
PEPMASS=762.404837
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 335.1358); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Y4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Y4
SCANS=4329
ADDUCT=[M+H]+
EXACTMASS=761.397536614789
FORMULA=N/A
SPLASH=splash10-000b-0942010000-7b464b7ab52e363aac8e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.05489	8574.0
103.0541	15448.8
104.07061	23945.4
105.03326	5671.5
105.06985	132761.0
107.04906	33458.4
107.08549	73685.1
109.06467	28765.9
109.10119	85736.6
110.06011	6631.3
110.10439	5014.9
111.04387	30888.8
111.0804	9448.9
113.02323	22136.8
113.05965	36961.4
115.03889	16854.2
115.05412	15951.2
115.98322	3813.8
117.0698	102784.3
118.07328	5482.1
119.08551	129780.0
120.07802	3765.5
120.08871	10958.7
121.06479	36329.7
121.1011	68724.1
122.10433	5393.3
123.044	66328.3
123.08047	11046.0
123.11673	61647.4
125.02335	16595.8
125.05966	12276.9
128.06203	14585.3
128.07053	60594.5
129.05472	19739.9
129.06528	8597.6
129.06978	121799.3
129.0735	5383.7
130.0732	6856.3
131.04903	12958.3
131.08546	138815.7
132.08871	6400.0
133.06477	39726.5
133.10106	60507.1
135.08014	22254.3
135.11671	42776.1
137.05966	40886.4
137.13255	6440.7
137.29588	4212.5
139.03889	497972.7
139.07539	15242.9
140.04222	20101.3
141.0545	99686.1
141.0697	40043.1
142.05859	4136.2
143.08548	78692.4
143.09105	4519.0
143.46498	4901.0
144.08887	9964.7
145.06473	37100.1
145.10118	87730.1
146.08109	459389.2
147.07983	31172.1
147.08533	7549.1
147.11676	60544.2
148.11993	7849.0
149.05983	43362.4
149.09589	9551.6
149.13254	46041.8
151.07521	15384.5
153.05467	7655.9
153.0699	13841.3
154.07782	4895.5
155.07025	60726.3
155.08542	67409.5
156.08871	4594.8
157.06493	19399.0
157.10121	56619.2
158.10434	4213.6
159.08047	26825.3
159.1169	41592.2
161.05969	17211.5
161.09602	15562.3
161.13252	56674.6
162.13567	6199.2
163.0753	35096.4
163.11201	6325.2
163.14816	22894.2
164.09164	26200.1
165.04814	7634.3
165.05458	92437.7
165.06985	17327.6
165.09105	25869.8
165.12721	7111.5
166.05806	4511.2
167.07019	177499.1
167.08537	67060.0
168.07407	6767.6
169.06483	10362.1
169.08562	5019.6
169.10109	62592.0
171.08043	40454.3
171.11679	59368.1
173.05956	11500.6
173.09613	21494.2
173.13234	48262.7
174.13551	4926.8
175.07539	28428.8
175.14809	62479.9
177.05457	24898.4
177.09067	7323.1
178.05763	4232.8
178.07718	4537.2
179.08545	43437.3
181.0643	5876.8
181.086	24172.0
181.1011	70233.5
183.06506	94667.6
183.08035	22061.8
183.10149	15187.0
183.1167	34805.7
185.05966	11980.9
185.0809	52065.5
185.09595	34694.2
185.13239	41935.5
187.07526	19369.6
187.11133	9395.1
187.14803	43711.1
189.09099	18889.1
189.12709	8433.6
189.16353	22649.0
191.07025	27487.4
191.08521	13080.3
191.14265	14173.5
193.08597	8417.0
193.10114	55128.9
195.08017	17445.2
195.11673	54989.0
197.09608	35072.3
197.13234	27112.1
199.07497	14421.9
199.11151	23332.8
199.14804	46210.7
201.09056	31780.2
201.12712	7357.9
201.1636	108508.5
202.16702	9509.8
203.14346	5100.2
205.08572	14752.6
205.10103	37346.5
205.15874	7984.8
207.0652	6453.3
207.08025	15592.2
207.10136	12812.3
207.11671	53018.9
208.11975	5943.9
209.08081	33640.2
209.09589	18567.5
209.13226	27636.7
211.07529	14102.7
211.0966	8724.1
211.11124	20687.8
211.14799	30411.3
213.091	26729.6
213.12747	6442.2
213.16353	22632.3
215.10646	11458.0
215.14343	8639.7
215.17926	5369.1
217.08611	12449.4
217.101	20831.1
218.10956	6178.8
219.08022	5064.6
219.10178	15500.8
219.11697	42304.8
220.12044	4246.9
221.09662	22504.1
221.13258	54815.3
223.07556	11261.3
223.11174	28336.4
223.14801	19152.3
225.09093	19581.8
225.12729	26072.4
225.16393	44595.9
227.10651	16779.2
227.14267	5488.3
227.1792	16208.8
229.08592	8768.1
229.101	13291.1
229.12204	10216.0
229.1586	5124.2
230.10834	5009.3
231.1015	12436.4
231.11702	31442.3
232.12027	5239.9
233.09608	13156.3
233.13237	25570.7
235.07631	7776.4
235.09642	105328.1
235.11145	28905.1
235.14828	23588.2
236.09949	7343.7
237.09094	12133.6
237.11211	5636.1
237.12738	22401.3
237.16406	13848.1
239.10652	31001.3
239.14275	19201.0
239.17917	6210.1
241.08592	6262.0
241.12242	24909.7
241.15884	13082.5
241.19508	45392.5
242.19804	7732.8
243.10184	13145.3
243.11673	15936.5
245.1187	7565.0
245.13249	32766.2
246.13693	5395.9
247.09766	7986.5
247.11183	18730.0
247.14833	21945.5
249.09123	6384.4
249.11385	5408.6
249.12733	34085.8
249.16376	12307.1
251.10701	28269.8
251.14294	15595.1
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253.10687	29397.5
253.12201	21689.6
253.15916	7647.9
253.19482	13503.8
255.10187	9259.1
255.1378	9992.6
255.17436	7270.6
257.11749	12685.2
257.13239	11501.6
259.09668	12069.2
259.11179	10008.1
259.13385	7803.8
259.14792	19756.7
261.11234	30271.0
261.12717	14725.1
261.16379	12848.1
263.10632	16678.2
263.12967	4754.0
263.14273	24920.5
263.17966	11832.0
265.12207	33154.9
265.15887	7842.0
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266.12646	6136.6
267.10214	8817.4
267.13797	30281.3
267.21042	4525.4
269.11688	11990.3
269.1322	9073.7
269.19012	10765.3
271.09677	5347.0
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271.14792	11816.3
273.11282	9867.6
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273.16394	8217.7
275.10632	9179.7
275.12781	11191.6
275.1424	9969.4
275.17905	26806.9
277.1087	7400.7
277.12195	26163.6
277.15842	12404.5
277.19495	32875.0
279.10168	8395.4
279.12216	16782.8
279.13785	15993.8
279.17496	7454.6
280.1254	5645.9
281.117	8296.3
281.15375	14754.0
283.13293	9725.1
283.14859	7100.7
283.16916	5535.2
284.13611	4958.8
285.11279	9693.7
285.12704	5523.1
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285.16281	9893.6
287.09204	6641.7
287.10666	7496.1
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287.14325	13960.9
287.17941	10712.1
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291.13757	31658.6
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293.11722	7832.8
293.15308	10652.7
293.19019	15274.2
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299.12744	16671.7
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301.15863	10860.8
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305.15375	9689.5
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313.12448	6736.7
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315.15811	5808.9
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316.21503	5649.2
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319.13318	12365.5
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319.20535	41327.4
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321.14835	14279.3
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323.11206	25898.8
323.12811	10015.3
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325.14291	6959.5
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328.16232	10328.9
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333.11255	7833.8
333.14896	8673.5
333.22107	23442.2
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335.23624	14757.9
337.14313	17432.6
337.17917	6395.6
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339.19507	12244.8
341.13782	8159.3
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345.22183	9372.8
347.12665	5620.9
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347.20087	8568.2
349.14255	5572.5
351.12167	5218.1
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353.15424	6578.5
353.20874	6287.6
355.15344	8797.2
355.20535	8431.4
361.21545	30938.1
363.15927	11006.6
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365.13864	10293.4
365.17545	10300.0
365.21127	19106.9
367.16888	6381.1
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373.21585	5427.1
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377.15903	5888.7
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380.23016	15160.4
381.24207	7480.2
383.1481	15275.3
383.22156	14387.7
385.21686	7980.5
387.14227	6100.2
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393.15411	6639.6
397.23712	161977.4
398.24091	13997.4
399.23181	15540.8
401.15884	12689.1
411.1965	5043.4
413.21024	6600.1
413.24823	8211.3
417.24179	26536.8
433.27396	5132.2
435.25171	46093.1
436.2562	9761.0
439.18985	7496.6
439.26151	7471.3
441.242	15325.3
447.34528	7226.2
451.24854	4648.4
457.27484	13529.4
458.27518	5129.9
459.2522	9504.6
463.26205	12252.0
475.21164	13069.3
475.2851	26374.1
477.26416	10424.8
481.27313	19760.7
483.25513	5486.9
483.28845	16187.9
491.2579	13076.6
493.22214	13592.9
493.29575	16108.5
494.29822	9089.5
499.28482	18250.3
501.26566	6478.7
501.29813	22098.6
509.2688	31483.4
511.23178	15006.0
511.30576	9969.2
517.2937	13961.0
519.31085	23949.5
520.31232	7912.7
527.27893	48291.9
528.28278	11597.7
529.24695	6696.3
537.32141	10281.9
545.28912	77127.7
546.29382	25733.9
563.30017	144739.9
564.30298	30425.6
581.31049	121075.0
582.31213	30676.5
599.32147	52675.5
600.32452	12821.6
726.38141	5402.5
744.39551	10011.6
762.40442	45980.9
763.40454	10549.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Y5
PEPMASS=762.405546
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 335.1365); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Y5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Y5
SCANS=4330
ADDUCT=[M+H]+
EXACTMASS=761.398246165015
FORMULA=N/A
SPLASH=splash10-0012-0931010000-6c962cb189be04e8b4c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05411	2022.6
104.07066	4714.0
105.06978	15188.3
107.049	5479.4
107.08545	13152.0
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109.10116	19281.6
111.04416	2688.4
113.02312	6757.4
113.05965	3077.5
115.05407	2655.9
115.59175	1737.2
117.06979	17881.2
119.04903	2735.6
119.08544	15600.7
120.25401	1799.7
121.06469	6048.4
121.10107	9984.0
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123.08006	2373.4
123.1123	1815.7
123.11656	10172.2
125.05978	1930.1
126.56554	1974.8
128.06171	2231.0
128.07048	9845.0
129.0545	2776.8
129.06543	2549.1
129.06978	21463.1
131.04912	3450.5
131.08545	18353.1
132.08888	2288.2
133.0648	6584.6
133.10114	11048.3
134.06822	2686.4
135.08023	4337.5
135.11671	7028.4
137.05963	4793.2
137.38312	1791.4
138.56638	1944.9
139.03886	55611.3
139.07532	3928.8
141.05449	12236.2
141.06984	10443.1
143.08542	17932.6
145.06453	4764.1
145.10118	13589.9
146.08107	61815.9
147.07988	8520.1
147.11671	10698.6
149.05971	8558.5
149.13243	12720.6
150.13606	2680.9
151.0748	1864.7
153.06963	2455.2
155.07025	4570.5
155.08525	10986.1
157.0654	2213.8
157.10129	9456.9
159.08038	3301.4
159.11699	11031.5
161.13252	12142.4
163.07518	10156.2
163.14842	2606.6
164.09163	3180.9
165.05429	12452.8
165.0907	4709.3
167.06387	2386.3
167.07025	28466.2
167.08556	8535.8
169.10097	11816.2
171.08018	2761.2
171.11668	16634.9
173.05917	2361.0
173.09561	2261.5
173.13254	8704.9
175.07507	4605.6
175.1479	7306.0
176.60013	1789.6
177.05428	3930.7
177.09116	2261.1
179.08542	7688.6
181.08546	3842.3
181.10075	12881.6
183.06532	10077.3
183.08037	4580.7
183.10175	3632.9
183.11717	4149.3
184.06842	2683.2
185.08073	13296.8
185.13206	4074.1
187.07526	4477.9
187.14819	4580.4
187.39955	1625.2
189.09056	2735.8
189.16298	2495.0
189.2827	1628.4
191.06985	7057.8
191.08554	2817.4
193.08572	2532.1
193.10085	6894.0
195.08061	2596.1
195.11658	7666.7
197.09579	3167.0
197.13232	6196.6
199.07578	1886.0
199.11139	4630.1
199.13251	2480.3
199.14767	7105.1
199.18385	1616.0
201.09088	3189.8
201.16338	10732.2
202.16719	2038.4
205.1011	4628.9
207.10091	1987.7
207.11662	6491.9
209.0807	9605.3
209.09596	4009.1
209.13222	5784.0
211.11183	2447.3
211.14798	4267.3
213.09019	2470.2
213.12762	2880.9
213.1636	3939.2
214.58664	1847.2
215.10574	3305.2
216.44029	1799.5
217.08763	1977.0
217.10063	4333.5
217.12234	2293.8
219.11673	8552.5
221.0959	3284.8
221.13287	9320.2
223.11156	4319.2
223.14752	3645.6
225.09114	4353.4
225.12706	2181.7
225.16359	4472.6
227.09143	2103.6
227.10593	4065.5
227.17851	2452.4
229.12187	2883.8
231.10249	2026.7
231.11665	6900.0
233.09601	4996.6
233.13283	3815.1
235.09613	11751.5
235.11119	5238.7
235.14764	5189.0
237.09032	2228.3
237.12741	3448.2
239.10623	4605.7
239.14291	2569.4
239.17889	2483.5
241.12263	2406.8
241.1949	8890.2
243.10168	2065.8
245.13205	3685.2
247.11165	3909.7
247.14818	4539.7
249.12708	5613.7
249.16396	2069.2
250.1311	1700.3
251.10629	5931.7
251.17931	6398.4
253.12155	2897.3
253.19469	3091.1
257.13138	3879.5
259.09583	2664.6
259.14737	3231.3
261.11246	4331.1
261.12668	3237.4
261.16345	2245.8
263.10641	3672.6
263.17926	1985.4
265.12183	5321.7
267.13763	5140.5
269.11755	3192.0
269.15424	1901.0
273.12668	3911.5
275.14304	2683.1
275.17892	3361.0
277.12189	3122.2
277.19492	4476.6
279.12265	3541.5
281.11725	2204.3
283.13281	3219.6
285.11368	2091.1
286.21951	1829.7
287.12793	3854.6
287.14209	2492.3
291.13803	4937.9
291.21008	5959.0
293.11758	2307.4
293.15219	2470.0
295.13251	2689.4
295.20428	2239.4
297.13312	3016.5
297.16293	2139.8
299.14349	2207.1
299.17877	2453.1
301.15854	3106.7
301.19507	2473.5
303.13806	2249.5
303.17471	2624.4
305.10056	3378.0
305.11636	2595.6
307.13312	2595.4
309.14807	3800.9
309.18591	1840.6
309.22107	3139.1
311.12787	4985.7
311.19998	2231.5
313.14288	2182.5
317.15323	2725.8
317.1911	2161.3
319.13239	2339.0
319.20459	5110.5
321.18488	4316.5
323.11182	2488.1
327.14194	1814.9
327.15796	9039.6
329.15405	3557.6
333.14752	3208.7
335.20041	3527.1
337.21631	4023.8
345.18484	2906.7
361.21536	2174.5
363.19492	3620.6
365.13861	2796.3
365.17502	2143.2
371.23822	1945.8
373.24951	2179.7
379.22726	10348.1
381.20505	13393.3
382.20932	3708.8
383.14716	2527.6
393.18488	2385.8
397.23645	18007.1
398.24042	2430.5
423.25333	2219.6
435.25131	6784.8
457.20105	2776.8
457.27359	3218.1
463.26236	1900.4
475.20972	2527.7
475.28378	5653.7
481.27298	4962.1
491.25592	4398.6
493.22177	2199.9
493.29364	8668.1
497.25522	2097.9
499.28168	3098.8
501.29956	2431.7
509.26636	8777.1
519.30914	3098.5
523.31006	2204.8
527.27966	13054.7
528.28375	4655.7
545.289	26356.9
546.29266	5306.3
563.30011	24255.6
564.30298	9091.6
581.31079	45399.6
582.31451	13993.3
599.32147	5755.7
609.32373	2228.8
726.38477	16242.6
727.38696	8112.5
744.39447	14169.0
762.40479	6416.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Y6
PEPMASS=766.362688
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 339.0937) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Y6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Y6
SCANS=4331
ADDUCT=[M+H]+
EXACTMASS=765.355388134259
FORMULA=N/A
SPLASH=splash10-000i-0971100000-92ec2be17f795b38433b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05421	7030.2
103.95808	2207.0
105.03338	12644.0
105.06983	98038.0
105.81833	2332.2
106.07329	3630.2
107.04908	49019.5
107.08541	55582.2
107.0887	3364.5
108.0527	3693.0
109.02843	9717.0
109.06474	26943.6
109.10109	50912.4
110.06017	5362.0
111.04395	55501.1
111.04749	3368.9
111.08044	5369.2
112.03967	2685.1
113.02323	41753.8
113.05961	4025.6
114.05514	4351.3
115.05409	19464.8
116.0619	2652.4
117.06976	164500.2
118.07324	8551.7
119.04916	29605.0
119.08543	70525.0
119.08955	2538.7
120.0889	4033.2
121.02836	26465.3
121.06469	29464.4
121.10106	61494.4
123.00774	6113.3
123.04395	35584.7
123.08036	13715.8
123.11652	13062.5
124.08391	2670.5
125.02331	11639.6
125.05963	12960.5
125.09626	5332.8
126.05495	3465.8
127.03894	8294.1
128.06207	15936.4
128.07042	14562.1
129.05455	3972.6
129.06973	159429.2
130.07324	8603.1
130.07764	5278.1
131.0491	16178.8
131.08545	115278.3
132.06566	3597.1
132.08894	7039.3
133.06473	48744.9
133.10107	60648.1
134.1046	3517.2
135.04395	79834.7
135.08022	14172.8
135.11665	53631.8
136.04759	3681.2
136.1205	3132.5
137.0233	4519.1
137.05965	55531.2
137.09612	4822.8
138.0634	4055.5
139.03885	215466.6
140.04201	12692.7
141.01854	4835.8
141.05466	6939.8
141.06973	63948.4
142.07797	4998.4
142.08636	5665.1
143.04922	4948.2
143.08548	92485.2
144.08856	3658.0
144.09363	3674.9
145.02867	5573.2
145.06476	40459.4
145.10109	70666.0
146.06795	3492.3
146.10457	5539.8
147.04405	20187.4
147.08047	24483.5
147.11673	107321.1
148.04727	2413.6
148.12032	7323.8
149.05969	26416.8
149.09601	15251.6
149.13274	10998.6
151.03888	20736.4
151.07549	12672.3
151.11188	10142.5
153.05467	21075.1
153.06972	19877.1
154.0779	4648.5
155.03426	4466.4
155.07033	15861.5
155.08545	96813.6
156.06569	7263.7
156.08897	4949.5
157.04958	26867.1
157.0648	26706.6
157.10112	69855.8
158.08109	2292.5
158.10446	4207.3
159.0442	6598.2
159.06602	2425.2
159.08054	33409.3
159.11682	75887.5
160.11975	2855.1
160.12527	3840.1
161.05969	28273.8
161.09602	11303.4
161.13245	38723.9
163.03885	31990.7
163.04425	2725.8
163.07535	21725.0
163.11174	5812.7
163.14748	2505.4
165.0546	44021.5
165.06984	14052.9
165.09123	4029.7
166.05827	2416.1
166.07817	3980.5
167.03343	12273.3
167.07062	8660.2
167.08549	77361.1
168.09412	4440.7
169.06488	19262.4
169.1011	90547.9
170.08121	3152.2
170.10413	3451.1
170.28729	2319.5
171.08023	36409.2
171.0873	2623.9
171.11673	66320.6
173.05981	20505.3
173.09584	20335.5
173.1324	51459.4
175.03925	7521.1
175.07529	29452.7
175.11185	9333.3
175.14813	9089.4
176.07907	3686.2
177.0549	8143.6
177.09119	8879.5
177.12737	3995.9
178.07765	4254.2
179.03387	4012.7
179.07019	26967.3
179.08545	41084.5
181.0495	32995.6
181.06459	8719.5
181.10109	63204.4
182.05319	3565.3
182.0811	5960.8
183.06523	6989.4
183.08034	45701.9
183.11676	47138.9
184.08386	4396.3
185.05948	16148.5
185.09596	20227.7
185.13235	164511.5
186.13489	4333.8
186.14052	13810.4
186.82274	2855.7
187.07506	24788.1
187.11163	14157.7
187.14798	106025.3
188.07803	2380.0
188.15118	6430.9
189.05428	20296.8
189.09093	12767.3
189.12744	7327.0
189.16393	6854.9
191.07042	7268.5
191.08511	13042.5
191.10744	4405.6
193.04951	4225.8
193.06444	3214.5
193.10089	34578.0
194.10974	2801.7
195.06491	2667.2
195.08031	28548.6
195.11662	45250.6
195.12471	3712.2
196.11969	2825.3
197.04463	5097.1
197.05981	8766.6
197.08139	19594.4
197.09589	40887.3
197.13248	28818.8
198.08412	2794.2
199.06056	3290.3
199.07527	24767.1
199.11179	15470.0
199.14789	34633.3
200.09151	71287.5
200.15146	5833.6
201.05479	6339.0
201.09062	24619.9
201.12679	12845.8
201.1635	54315.7
201.17253	3121.8
202.16675	4139.0
203.07065	13231.3
203.08531	7528.4
203.10669	6300.7
203.1432	4781.5
203.17973	3289.0
204.09262	2866.5
205.04962	7142.9
205.08614	6812.2
205.1011	24108.7
205.12227	3332.1
206.10912	4265.4
207.06506	57124.4
207.07993	12486.6
207.11664	34217.8
209.05872	2689.6
209.08081	8925.5
209.09596	26037.9
209.13237	37167.7
210.13747	3788.2
211.0603	5002.3
211.07524	16296.0
211.11177	23004.2
211.14793	105452.8
212.15175	7628.3
213.05435	4532.3
213.07564	23777.6
213.091	19114.3
213.12706	12471.2
213.16364	42196.6
214.16743	5049.4
215.06992	12700.3
215.10701	18714.9
215.1431	8569.0
215.1797	4002.2
216.08636	20775.5
217.04887	2924.3
217.08545	16911.4
217.10098	15879.4
217.1223	2557.0
217.15817	3385.8
218.10207	69123.7
219.08026	5785.4
219.10645	4536.4
219.11633	20009.6
221.08099	13835.2
221.09612	20562.8
221.13237	20024.9
222.10495	2968.4
222.13998	2284.6
223.05977	14569.2
223.07547	8650.3
223.11177	21364.8
223.14807	21572.7
224.15306	2689.9
225.0757	40322.9
225.09079	21335.3
225.12718	11206.3
225.16364	44624.1
225.17403	3500.8
227.07053	7679.6
227.10641	17708.7
227.1429	19101.1
227.17944	13061.1
229.08617	8463.1
229.10149	6774.1
229.12222	6977.3
229.15868	98761.1
230.16219	11223.8
231.06516	35122.9
231.10361	4840.1
231.11713	15781.2
231.13768	3475.7
231.17393	13792.8
232.06882	2874.0
232.12361	2596.2
233.08093	31624.6
233.09644	12894.6
233.13263	16531.0
234.09671	25185.6
235.06018	3397.9
235.07614	4823.3
235.09613	17682.7
235.11124	16732.7
235.14812	55698.2
236.11263	34193.0
236.12187	2471.3
236.15248	8113.0
237.07695	5432.5
237.09119	16959.8
237.12726	17411.6
237.16371	76555.4
237.17554	5057.1
238.16711	6833.2
239.07076	3017.7
239.09169	15719.9
239.10596	14975.7
239.1434	10709.9
239.1797	9455.0
240.11082	2751.6
241.05013	3462.2
241.08623	9180.3
241.12234	5872.1
241.15848	11288.6
242.5825	2527.0
243.06497	5931.3
243.08656	15272.4
243.10193	9887.5
243.11703	6142.9
243.1382	7806.3
243.17493	6767.2
244.12495	4229.6
245.08138	4764.0
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245.13286	10776.8
245.15363	7143.6
245.19099	4039.8
247.06023	7433.4
247.09749	5872.5
247.11194	12668.0
247.14775	13532.4
249.07599	33064.9
249.09108	11733.7
249.12749	8471.3
249.16362	27305.4
250.16803	3641.9
251.07059	4989.9
251.09169	59895.6
251.10669	11489.2
251.13121	3858.6
251.14261	19303.9
251.17911	42435.8
252.09479	5689.1
252.14864	2476.2
252.18333	5609.1
253.08588	12935.5
253.12215	8493.5
253.15852	59569.2
253.19551	8671.2
254.16151	3780.6
255.06593	4570.9
255.10187	6479.5
255.11673	5990.5
255.13834	7498.6
255.17416	39993.7
256.1778	5318.4
257.08014	4057.7
257.09628	5729.0
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257.13251	7930.3
258.13879	3355.3
259.06021	13939.9
259.09686	11589.2
259.11212	8903.4
259.13556	3550.5
259.14734	12396.4
260.15402	2810.1
261.07687	4679.6
261.0899	4916.9
261.11353	5532.0
261.12787	8719.2
261.16388	21311.5
263.09262	4936.5
263.10669	11170.8
263.14294	31636.4
263.17923	8496.1
264.14651	4109.0
264.18497	2685.1
265.07098	6079.7
265.1088	3939.8
265.12186	11403.7
265.15854	11727.6
265.19565	3601.3
267.08667	7850.1
267.10193	7967.5
267.13815	7654.5
267.17438	14624.7
269.08121	3400.3
269.10236	13110.2
269.11719	4944.4
269.13232	4941.5
269.15308	23262.0
269.18942	11413.8
271.06012	5022.4
271.09616	6757.2
271.11127	4535.7
271.14856	4659.7
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272.17258	23814.9
273.09171	2638.5
273.11288	4744.4
273.12711	4308.5
273.16409	10037.1
273.52502	2632.0
275.09241	5231.2
275.10715	10891.4
275.14279	7995.8
275.17905	22355.3
276.1474	2747.1
276.1839	4701.5
277.07053	78623.8
277.08554	5458.8
277.12247	9202.5
277.14481	4287.5
277.15839	24097.5
277.19516	10173.3
278.07446	8357.0
278.1626	4431.6
279.10208	6474.7
279.13852	11060.9
279.17416	60186.3
279.18845	4082.9
280.17831	8413.5
281.11761	6014.0
281.1315	3665.4
281.13669	4509.2
281.15344	79211.7
281.19037	6942.2
282.15768	9221.4
283.0817	3658.7
283.09668	2993.1
283.13284	4776.1
283.1691	5275.1
285.11224	5308.6
285.12677	2928.5
285.16443	7695.1
285.18506	14895.2
287.09232	4963.4
287.10767	5043.6
287.12732	2912.3
287.1427	7744.5
287.16586	3102.1
287.17993	10513.3
289.1076	5087.0
289.12262	9306.1
289.15875	11510.6
289.17966	3677.0
289.19485	2834.6
291.08707	5859.6
291.10172	6295.8
291.13751	5288.9
291.17484	14604.7
293.11765	6768.4
293.15387	7354.4
293.18988	18171.2
294.16171	3035.8
294.19333	4684.3
295.08127	34591.2
295.09601	3262.6
295.13397	2696.7
295.16928	30107.5
295.20609	6746.1
296.17303	6736.8
297.0769	2409.7
297.1123	7697.2
297.1282	3872.5
297.14899	5525.4
297.16644	4559.3
297.18466	24219.7
298.1871	2778.2
299.09134	5875.7
299.10736	3746.8
299.12735	3341.0
299.14648	3705.0
299.16446	25878.7
299.17984	6150.3
301.12216	5791.6
301.15912	6671.5
301.19501	8660.0
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303.103	4794.4
303.12219	5145.6
303.13834	6733.1
303.17374	17682.2
304.17999	4157.2
305.10168	3607.7
305.1174	5835.4
305.15344	23720.7
305.19025	9534.2
306.15717	3907.5
307.0968	3815.1
307.13275	4173.2
307.1687	14802.4
308.17294	4067.5
309.11191	7620.1
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310.17249	2639.0
311.09085	3316.4
311.12811	6507.3
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311.18192	3763.0
311.20102	8881.2
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317.11838	3788.3
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317.17331	3409.4
317.19046	9076.3
318.19592	3581.2
319.09604	4283.8
319.16852	16377.5
319.20609	5591.0
320.17413	2959.7
321.18491	35763.7
322.1882	5242.8
323.16318	13343.1
323.20096	10250.1
324.16684	3669.7
325.1799	10843.7
327.12192	4226.7
327.17496	6394.3
329.10342	2781.5
329.15366	5282.4
329.19077	5725.9
331.16943	17879.7
332.17374	5803.2
333.11295	3881.4
333.14905	4438.2
333.18549	3345.3
335.20096	3036.0
337.10764	8557.2
337.14273	5513.1
337.18005	10474.4
337.21469	2872.1
339.15881	2927.7
339.19467	44254.9
340.19867	5797.9
341.15527	3635.9
341.17313	4894.5
343.13409	3310.0
343.1702	4101.0
343.18918	3931.9
345.11264	4580.1
345.18454	16948.1
346.1897	3806.2
347.16516	4305.1
347.20074	9839.3
349.17917	15191.2
349.2153	4568.7
350.18439	5304.9
351.1951	4148.9
353.19128	3497.0
355.11768	14197.5
355.17035	3776.6
355.19089	22208.9
357.18457	7147.0
357.20438	21033.2
358.20953	3874.1
359.16391	3076.9
359.20026	3282.7
361.18115	3922.0
361.21582	5625.9
363.15906	3561.4
363.19547	15211.9
364.20273	2825.2
365.17535	3204.8
365.21094	8249.5
367.1886	27602.5
367.21027	3179.5
368.19394	2646.7
369.18564	3079.2
371.20041	6814.8
373.12656	11070.7
373.17926	6969.9
373.20114	29340.3
374.20459	3380.9
375.19543	5549.5
381.20584	18712.0
383.18533	8559.8
383.2222	3568.3
385.19846	3330.9
385.21896	4189.9
387.16101	3392.8
387.23285	6315.6
389.21194	4643.7
391.13733	5235.6
391.19162	6623.0
393.20639	4684.4
395.20047	13976.5
397.21683	3069.4
399.19427	3344.0
403.22852	5778.0
405.20743	5409.1
405.24261	3921.2
407.1499	3373.0
407.18588	3497.9
407.19211	3909.0
407.22122	37105.7
408.22556	5887.8
409.19989	4730.2
413.21091	21650.5
415.19247	3004.9
415.22751	9021.0
416.23022	3133.2
417.20621	2856.6
421.16653	2625.2
423.19656	5749.5
425.23187	23047.2
426.23721	3471.0
431.22186	19264.5
432.22565	4904.3
433.1998	3852.6
433.23749	16512.7
434.24011	4757.7
441.20947	20411.3
442.20959	5402.2
447.34641	3381.1
449.23065	17427.0
450.23691	4599.5
451.21161	7447.2
451.24805	40679.0
452.2522	8499.4
459.21619	57870.2
460.21979	9249.6
467.24542	2696.8
469.22269	8041.2
469.25867	26875.1
470.26343	5168.3
477.22681	79665.6
477.25952	5258.8
478.22897	14766.6
495.23746	105945.2
496.23978	18349.1
513.2475	77616.0
514.25165	18678.5
518.43884	2727.4
531.25922	23006.2
532.26349	4400.1
767.78009	2909.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Y7
PEPMASS=766.399908
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 339.1309); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Y7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Y7
SCANS=4332
ADDUCT=[M+H]+
EXACTMASS=765.392607967817
FORMULA=N/A
SPLASH=splash10-015j-0952110000-c6ef12122910cbbb1296
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.05507	363495.1
103.05411	970171.5
104.07061	866127.7
105.03348	517205.4
105.06989	13885212.0
106.07331	542258.8
107.04913	4057228.5
107.0855	9389768.0
108.08881	390602.8
109.06486	1987418.9
109.10117	9811918.0
109.10493	512220.0
110.10445	569353.2
111.04403	1399832.0
111.08035	1156159.5
113.02328	3128017.2
113.05965	1228733.9
113.09569	248086.6
115.03892	724615.6
115.05424	1134133.2
117.06982	12072040.0
118.07304	656210.1
119.04907	659213.3
119.08124	494727.9
119.08552	9062731.0
120.08872	634255.8
121.06087	427381.8
121.06475	4140181.5
121.10107	5335501.5
122.1042	365880.1
123.00783	411718.9
123.04395	5889723.0
123.08038	2250794.0
123.11664	1363206.9
124.04758	298085.8
125.02322	893278.1
125.05966	2175992.0
127.03865	408162.6
127.96133	205703.4
128.06197	1580869.2
128.0705	3069534.0
129.0546	868783.9
129.06978	11581803.0
130.07318	1151532.5
130.0775	262316.8
131.04904	1495179.4
131.08546	10502192.0
132.08878	896784.2
133.0647	3653714.8
133.10112	7172749.0
134.10423	466820.4
135.0437	462416.5
135.08043	1444516.9
135.11673	5159179.5
136.12	412989.8
137.05965	2876884.5
137.09601	499130.2
139.03888	33930596.0
139.07529	1632805.1
140.04227	1508160.4
141.01822	366001.9
141.05455	6795948.0
141.06972	4909015.0
142.05809	385079.2
142.07303	367370.3
142.0779	460863.2
143.08548	9011247.0
144.08887	822791.0
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145.09561	483297.7
145.10107	6570041.0
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146.10432	391762.4
147.04402	973525.2
147.08017	6053106.0
147.11673	6640653.5
148.08345	273854.5
148.1201	707640.6
149.02385	280741.0
149.05969	6054297.5
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149.13249	2105917.0
150.06293	615381.9
151.03906	799299.2
151.07553	1288148.0
151.11179	335880.0
153.05457	583719.8
153.06993	1448701.1
153.07512	257939.5
155.04906	349905.0
155.07022	4164488.8
155.08545	7806946.0
156.08873	396772.6
157.06477	2624260.5
157.08662	239035.6
157.10118	6855600.5
158.1044	590603.1
159.0804	2325640.0
159.11676	5643953.5
160.11984	360359.7
161.05971	1704335.2
161.09618	1073441.6
161.13249	6385212.5
162.13597	445503.7
163.03893	410184.3
163.07527	5195156.0
163.11148	588052.0
163.14798	508535.7
164.09164	1884247.9
165.05461	8328498.5
165.06946	1214790.2
165.09097	7863851.0
166.05791	315789.1
166.0775	341731.1
166.09459	395805.0
167.07024	21837940.0
167.0854	6015060.5
168.07358	1730506.5
168.09431	263644.3
169.06496	735884.6
169.08569	406805.3
169.10107	6204167.0
170.10391	280700.1
171.08046	2516179.5
171.1167	6854251.0
172.08437	289141.4
172.11964	246612.5
173.05986	1096069.2
173.09628	1726784.8
173.13248	3632924.0
175.07535	2761431.8
175.11147	754064.8
175.14812	804969.9
177.05455	2519314.0
177.09103	983690.9
177.12737	883531.3
178.07779	528759.3
178.13031	226138.0
179.07057	497117.2
179.08556	3574390.2
179.10629	228017.2
181.06471	413150.6
181.08574	2450621.5
181.10114	7982019.5
182.08868	278525.8
182.10417	540888.2
183.06519	7215932.0
183.08029	2897000.8
183.10152	4040420.8
183.11671	4930473.0
184.10446	241294.5
184.1196	240655.6
185.05969	714883.1
185.08081	6411020.5
185.09575	1997607.8
185.13232	6051200.5
186.08394	271557.4
186.09972	219604.1
186.13542	478991.7
187.07526	2305975.8
187.11169	1265660.9
187.14806	7136059.5
188.15144	682869.0
189.05457	310461.3
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189.12735	997089.4
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191.07022	3847255.2
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191.10643	474830.7
191.14317	266844.5
192.07353	264864.3
192.09427	237545.4
192.1857	234528.6
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193.10115	4123683.0
194.10422	399269.6
195.08044	1630319.4
195.11679	5445952.5
195.12567	371461.6
196.11995	630925.4
197.06007	499782.8
197.0813	321003.2
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198.09906	255243.1
199.07549	1876431.4
199.11157	2191000.0
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200.11497	244265.9
201.09061	1820913.0
201.127	1039572.7
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202.09412	459958.2
203.06996	361572.8
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203.10635	928075.7
203.14305	478565.9
205.08662	1127604.1
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206.10451	245111.1
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209.09595	2096389.4
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209.13252	2521432.5
210.08385	478542.8
210.09914	247625.2
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211.07544	1247813.0
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211.11191	2016361.9
211.14807	6481141.0
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213.09097	1794204.2
213.12735	1107835.8
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214.09445	351436.7
214.16626	261446.8
215.0705	383308.1
215.08592	429693.0
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215.1431	462368.8
216.09326	395001.2
217.08588	1622011.6
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221.08069	378747.2
221.09587	1403441.6
221.13252	4601395.0
222.09967	305208.6
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225.09114	2255065.0
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225.12729	1661539.5
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227.10683	1914329.9
227.14294	1119300.6
227.17938	4725281.5
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229.08611	486770.8
229.10117	756310.5
229.12245	797690.9
229.19525	280152.2
231.06403	252270.0
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233.09621	1116523.1
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234.13733	275153.5
235.07733	328280.9
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255.10158	759089.9
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255.13808	907172.9
255.17413	3658431.2
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351.19458	1507655.6
352.19724	332626.4
353.13544	306454.2
353.15411	568282.6
353.17343	382318.1
355.13422	447669.5
355.15176	333755.2
355.17096	387616.1
355.20685	301998.5
357.18555	388976.4
357.22171	976769.7
359.16425	601743.6
359.20029	674919.2
359.2366	688439.4
361.14313	620962.4
361.17929	281671.3
361.216	526901.9
363.15985	1079369.1
365.13864	646561.0
365.17596	1092535.1
365.21097	10903450.0
366.21396	2175751.0
367.19046	868172.6
367.22705	604070.9
369.18457	648483.9
369.20612	1217291.6
371.16568	585602.1
371.20074	318718.9
373.14459	457960.6
373.17966	584596.5
373.21692	778423.9
377.21088	311174.6
377.24908	490215.0
381.16882	290449.4
381.22263	491572.0
383.1488	892136.3
383.22128	16951534.0
384.22495	3670686.0
385.17966	312585.5
385.21759	1583094.4
387.15884	337128.3
387.19565	571122.6
391.15356	531814.4
391.22626	644103.3
393.18512	650065.8
399.15952	317532.1
399.23181	837920.4
399.26797	419672.7
401.16028	945072.2
401.21173	359237.3
401.24875	618409.4
402.21393	289342.1
403.22629	3340787.0
404.23056	550363.9
405.20432	395258.7
409.21411	490494.9
409.23804	363363.7
411.19553	528964.2
411.233	257764.2
412.19965	330531.4
414.18149	278491.3
417.24371	326004.1
419.16977	618303.5
419.22202	470548.5
421.18057	313777.2
421.23694	3914584.8
422.241	920988.1
423.18076	398530.1
425.24728	631737.9
427.22632	855694.2
429.20444	715614.1
429.2377	431324.3
431.18539	324181.6
431.22083	342387.9
435.25516	352451.9
439.19073	1030263.0
439.24628	266395.3
443.25833	1241436.6
443.29181	326531.0
444.26044	613501.9
445.23639	1202450.8
446.24194	372746.7
447.25366	437870.2
447.34641	283192.6
449.24979	1265284.1
450.25021	288105.1
451.26294	612753.4
453.24173	260418.2
454.24561	277647.7
457.20093	1187798.1
461.26898	2110117.0
462.27219	470302.1
463.24908	661932.8
464.25266	400869.1
465.26425	262566.6
467.25916	1773315.2
468.26114	697992.6
469.23801	635521.7
469.27386	2296838.0
470.27805	435342.8
471.25284	664954.2
475.21268	2003747.1
476.21478	307056.5
477.24185	1464981.2
478.24561	760012.6
479.27893	1864689.4
480.28174	849496.1
484.24878	266083.2
485.2691	1821257.9
486.27148	519466.8
487.24939	460179.7
487.28363	3156162.8
488.28732	846230.1
489.26334	358200.7
490.26529	311613.9
493.2222	1867010.8
494.22522	391805.6
495.25256	4516019.0
496.25433	1459213.1
497.28955	893603.4
503.28036	926294.9
505.25931	398217.7
505.29477	3369674.0
506.29834	1019376.2
511.2327	1633787.9
512.23688	479637.4
513.26318	8492265.0
514.26617	2720482.2
523.30414	1376713.5
524.30701	456026.4
531.27393	15219898.0
532.27716	4464015.5
533.28705	327399.1
549.28424	21010910.0
550.28766	5504322.0
567.29498	13354653.0
567.42395	274610.1
568.2981	4269240.0
585.30603	3737542.2
586.31073	1127264.2
603.31537	422645.2
650.36749	243294.9
670.34747	287084.7
712.36774	381622.8
730.37805	395716.3
748.39142	2928293.2
749.39282	1007478.2
773.42999	242445.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Y8
PEPMASS=766.400469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 339.1315) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Y8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Y8
SCANS=4333
ADDUCT=[M+H]+
EXACTMASS=765.393168981824
FORMULA=N/A
SPLASH=splash10-00lb-0952110000-5b1b54d65f73671b10f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.05492	3572.2
103.05425	10500.8
104.07051	2751.8
105.03345	3940.5
105.04482	3113.5
105.06989	131070.8
106.07303	4902.1
107.04913	35740.0
107.08552	91279.8
108.05249	2465.8
108.08881	5358.1
109.06481	46803.2
109.1012	97706.1
110.10429	3288.2
111.04401	19605.5
111.08038	11526.7
111.67442	2759.2
113.01951	4978.7
113.02326	42780.6
113.05959	18436.0
115.03898	10557.4
115.05408	12417.7
116.07086	2366.9
117.06984	131633.7
118.07314	8513.6
119.04901	10115.6
119.08554	98255.4
120.08884	6533.4
121.06477	35917.4
121.10111	53655.0
122.0681	2701.1
123.044	57348.3
123.08037	24880.0
123.11677	22485.1
124.04733	3946.8
125.02339	9344.2
125.05977	18393.4
127.03875	2799.7
128.06218	13365.0
128.07039	20348.0
129.05435	8333.4
129.06978	137024.0
130.07304	6584.8
130.07761	3353.5
131.04919	14532.1
131.08546	114347.6
132.08876	7805.5
133.06468	40223.1
133.1011	77438.0
134.07249	3500.5
134.10442	5342.2
134.15775	2294.3
135.04404	9149.4
135.08035	17073.3
135.11667	45914.3
136.12022	2193.2
137.05962	32410.4
137.09624	3112.8
139.03893	329512.1
139.07536	16765.8
140.04218	13806.6
141.01819	3263.7
141.0545	64766.8
141.06973	41922.4
142.0582	3148.9
142.07303	5743.7
142.0779	4082.0
143.08549	87947.6
144.08894	5301.2
145.06471	40115.1
145.10112	88739.8
145.1067	5513.5
146.0811	144609.9
146.10428	3917.6
147.04401	10392.0
147.08023	75063.4
147.11678	75549.7
148.08356	3692.1
148.12006	4653.7
149.05974	63046.2
149.09627	15517.2
149.13254	26311.1
151.03888	11005.4
151.04445	2345.8
151.07527	12114.3
151.11151	5608.5
153.05458	7057.4
153.07013	13090.8
154.07803	3367.8
155.07025	38107.5
155.08548	81781.5
156.08878	6863.4
157.06471	22153.2
157.08574	2503.5
157.10118	66476.0
158.10423	3494.8
159.04417	4219.1
159.06551	3745.6
159.08052	24696.3
159.11681	71324.2
161.05969	18005.7
161.09601	18827.1
161.13249	53846.5
162.13557	4716.5
163.07532	63494.4
163.11183	4732.5
163.14825	3712.7
164.07921	2891.4
164.0918	15120.1
165.0546	76240.9
165.06975	10230.2
165.091	101820.0
166.05763	4883.4
166.0775	2774.8
166.09464	4799.7
167.07022	190772.7
167.0854	54033.8
168.0735	14321.6
168.0887	6257.5
168.19859	2426.6
169.04932	3081.6
169.06477	9590.4
169.0862	2674.6
169.10112	62359.4
170.10451	6026.2
171.08051	23737.4
171.11674	86368.6
172.08392	2937.1
172.1203	3781.8
173.05957	19501.7
173.09601	25022.0
173.13249	47688.8
174.11223	2727.7
175.03891	2825.2
175.07532	31736.2
175.11185	7733.8
175.14819	9789.1
177.05464	30458.2
177.09079	10354.7
177.12737	11286.6
179.07042	6013.2
179.08539	41312.5
181.06477	5887.8
181.08565	23542.2
181.10107	81737.4
181.10907	4456.3
182.10437	2797.3
183.06516	54852.0
183.08032	25657.8
183.10155	39932.4
183.11676	50262.0
184.06856	6200.1
184.10515	5871.0
184.11925	3532.5
185.05945	12495.2
185.08081	67101.5
185.09578	23716.5
185.13242	50757.4
185.6636	2725.7
186.08458	4892.0
186.13583	3325.8
187.0752	16177.5
187.11186	15481.3
187.14804	81625.0
188.15144	8619.0
189.05441	3270.7
189.09088	29047.7
189.12735	7823.9
189.16331	2889.5
191.07021	43593.3
191.08452	11818.1
191.10658	8109.1
191.14305	2496.2
192.07329	3673.4
193.08632	12988.7
193.10117	34699.8
195.08031	19659.2
195.11681	59448.7
196.08286	2797.6
197.05937	3046.0
197.09601	22536.4
197.13239	40768.3
199.07529	21566.2
199.09647	3365.4
199.11169	21578.9
199.14809	27266.3
200.15137	3074.1
201.05429	3502.8
201.09088	22074.0
201.12703	15806.2
201.16362	8647.0
202.09422	2670.5
203.0704	5296.8
203.10667	8681.3
203.14275	6997.5
204.09308	2999.3
205.08658	12013.1
205.10115	36462.0
207.06435	3361.9
207.08055	11539.1
207.10178	26062.0
207.11674	46889.8
208.10544	3031.9
209.08081	87724.2
209.09573	27517.9
209.13235	31744.4
210.08388	3036.0
210.13632	3424.7
211.07533	11289.0
211.09618	5375.1
211.11148	18692.8
211.14806	73742.2
212.15619	6499.8
213.09096	29240.5
213.1274	16283.5
213.1636	31926.7
215.07071	4470.0
215.0853	3588.7
215.10663	13531.3
215.14307	7136.7
217.08592	21447.3
217.10095	15135.5
217.12236	4179.6
219.0795	2689.0
219.10184	12897.5
219.11688	39988.5
221.09615	15210.9
221.11714	3450.9
221.13252	49667.2
221.14262	4489.8
222.13593	3868.9
223.07542	6764.9
223.09671	7252.4
223.11176	35015.2
223.14824	16519.9
224.11533	5548.8
225.07518	3569.7
225.09099	16607.7
225.11232	7765.4
225.12743	18376.8
225.16405	14018.3
226.09648	2399.5
227.0706	5373.2
227.09134	6850.8
227.10689	14727.3
227.14268	13670.2
227.17944	71755.9
228.10985	3995.4
228.18274	8980.7
229.08545	4621.6
229.10135	8711.8
229.12222	10510.5
229.15881	6004.8
230.1087	3368.2
231.10332	13517.1
231.11658	25156.9
231.13762	5172.4
233.08133	10234.5
233.09625	13308.3
233.11769	5843.6
233.13252	23256.8
235.0965	147002.6
235.11136	16014.4
235.14827	26761.4
236.09956	12734.1
236.15266	4702.0
237.09084	14273.6
237.11206	5465.6
237.12738	16885.9
237.1638	55805.9
238.16771	4887.6
239.10695	17577.7
239.14276	11354.8
239.17932	27093.1
240.11002	4940.1
240.18346	2939.9
241.08612	6217.3
241.12215	55891.5
241.15823	6549.6
242.12547	7513.4
243.10155	17381.6
243.11649	7084.4
243.13821	5851.1
245.09605	6343.7
245.119	4869.0
245.13245	24678.2
247.09792	4096.7
247.11189	18845.4
247.14795	19254.7
249.091	8367.0
249.11238	12556.4
249.12741	33383.4
249.16368	8508.7
250.13091	5353.8
251.09233	5226.5
251.10646	34066.3
251.14322	9180.1
251.17928	15481.4
253.08656	4888.4
253.10722	130939.1
253.12187	16659.7
253.15839	11650.6
253.19518	10316.1
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255.10127	7529.5
255.11636	5581.5
255.13818	9596.2
255.17421	34054.6
256.17737	6134.7
257.09601	4320.6
257.11722	11986.8
257.13248	8715.0
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259.09656	36054.0
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259.1474	16170.3
260.10074	5947.2
261.09116	2947.1
261.11218	25005.7
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263.10706	17003.3
263.12918	4720.1
263.14319	17032.2
263.17947	23151.1
264.1828	5380.1
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265.15878	13543.9
265.19492	3704.6
266.1257	5080.6
267.10095	7568.6
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267.138	28771.8
267.17438	3832.0
268.14084	3582.1
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269.1322	6332.0
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269.18988	3604.2
271.09653	7196.3
271.11252	5111.6
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271.1691	3129.9
273.11227	9879.0
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275.09146	21682.4
275.1069	9241.9
275.12802	8289.0
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275.17889	14030.4
277.10721	10539.3
277.12241	21013.9
277.15848	9305.0
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278.16379	3729.7
279.10196	5270.2
279.12265	11343.5
279.138	16988.1
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279.21069	6059.4
280.17847	6507.5
281.11731	10595.5
281.13165	4341.0
281.15369	9281.4
281.18954	17880.7
283.09637	3720.4
283.13266	13148.2
283.14792	6637.8
283.16971	5407.4
285.11203	10134.9
285.12656	5129.8
285.14862	6346.8
285.16379	10974.4
287.09167	21958.1
287.12781	20595.3
287.14319	11388.2
287.1792	12602.4
289.1077	4498.2
289.12247	10024.3
289.14331	7751.3
289.15869	27081.2
289.19485	8558.0
290.16235	4797.1
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291.17422	5150.1
291.21072	3376.4
292.14145	3474.5
293.10312	16447.9
293.11621	13300.0
293.13269	4689.6
293.15292	12300.2
293.18982	7591.9
295.11859	3687.2
295.13297	18721.1
295.14795	5413.1
295.16928	9713.9
295.20541	10457.1
296.13654	2939.1
297.1123	8536.6
297.13171	8214.8
297.14899	6453.0
297.16727	6077.1
297.18481	132663.3
298.18839	21883.4
299.10678	3703.8
299.12762	9840.1
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299.16428	3190.4
299.17932	9115.4
301.12228	7852.5
301.1438	6622.7
301.15958	7129.7
301.19467	12647.9
302.19775	4598.4
303.12317	4313.6
303.13828	13973.0
303.17368	16731.9
303.21039	8993.7
304.14261	2834.4
304.17905	3700.5
305.10187	49627.2
305.11783	10807.9
305.13751	4719.3
305.15289	16208.7
305.17386	4943.9
305.18988	45954.1
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306.19342	9674.9
307.11716	5352.2
307.13254	7469.7
307.16919	51324.0
307.20483	3506.8
308.13852	2731.8
308.17236	7108.2
309.14838	45699.9
309.16373	3408.7
309.18472	7117.6
309.21912	2662.5
310.15164	4290.2
311.11249	5828.3
311.12823	9525.5
311.16388	5549.0
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313.10684	5915.2
313.14374	9136.2
313.15933	5508.0
313.19559	5251.9
315.12189	5279.9
315.13858	7188.6
315.17429	9852.8
315.19229	3226.2
316.17877	5135.1
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317.1377	5917.8
317.15414	13425.6
317.18985	6701.4
319.13336	10875.8
319.16931	7520.6
319.20557	22223.4
321.09622	4199.1
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321.18457	23883.8
321.22156	17574.1
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323.1124	31381.8
323.12833	5475.3
323.14536	3365.3
323.164	9528.0
323.18063	3597.1
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325.14273	6554.9
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325.19543	3596.8
327.12183	4658.5
327.13892	6104.6
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327.17639	5063.5
327.21173	3381.8
328.16272	11314.5
329.13681	5015.2
329.15375	11276.4
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329.19064	7858.7
331.13315	5489.9
331.15244	4174.9
331.16962	18495.6
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333.11273	6424.6
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333.18457	13592.7
333.22076	5836.2
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335.16409	7548.8
335.20047	3635.0
337.1438	7738.1
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339.15955	5736.7
339.19409	5801.1
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341.20917	4511.7
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345.14883	8294.4
345.18469	6028.2
347.12772	6649.7
347.16397	8316.1
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348.20447	9941.5
349.14337	6487.6
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350.21988	3278.5
351.12192	3210.5
351.19397	12651.2
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353.15649	3859.4
353.17395	5334.1
355.15244	5145.7
355.17142	4574.8
355.20547	3219.3
357.15057	3621.2
357.18698	3610.6
357.22192	10292.7
359.16528	4087.1
359.20038	4886.5
359.23697	4807.8
361.14508	4156.0
361.18115	6679.9
361.21564	5274.4
363.15964	5557.0
365.13773	7603.9
365.17432	10636.4
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447.34784	7664.9
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463.24799	11354.7
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476.21603	3715.5
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485.26929	21142.7
487.24899	4537.9
487.28397	35055.9
488.28894	7274.5
489.26279	6158.8
493.2222	18209.8
495.2529	55846.1
496.25714	13423.7
497.2901	9175.3
503.27924	9904.9
505.25845	5152.4
505.29425	39082.6
506.29761	11556.5
507.27274	2812.6
511.23071	15052.0
512.23547	3719.3
513.26324	90209.1
514.26697	22588.5
521.28699	3281.5
523.30627	14823.3
524.31012	4519.4
531.27393	173091.7
532.27734	35221.0
549.28436	233221.9
550.2879	53254.2
567.2951	132836.2
568.29871	34124.1
585.30524	31468.1
586.3103	5258.3
668.38367	3392.8
730.38232	3550.3
748.3902	9859.0
749.39191	3956.2
763.55975	3295.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Y9
PEPMASS=766.399859
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 339.1309) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Y9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Y9
SCANS=4334
ADDUCT=[M+H]+
EXACTMASS=765.392558832565
FORMULA=N/A
SPLASH=splash10-00ks-0941010000-bd0250e304ddabc3cd24
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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183.11673	7793.7
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187.07532	3988.3
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188.15137	2212.9
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199.14806	2752.1
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207.10146	2568.8
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383.19986	3912.4
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493.22021	5677.8
495.25168	6843.5
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567.29565	26509.3
568.29742	4718.2
585.30566	8321.9
687.60699	2403.6
726.75549	2765.7
748.39001	2782.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YA
PEPMASS=766.400076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 339.1311) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YA
SCANS=4335
ADDUCT=[M+H]+
EXACTMASS=765.392775545484
FORMULA=N/A
SPLASH=splash10-0012-0952110000-c89f65f2f02ca5af76d1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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239.17915	37934.2
240.1091	2792.2
240.18259	4282.9
241.0867	11632.9
241.12212	82947.5
241.15862	4436.1
242.12555	7824.8
243.10123	16497.7
243.11642	8510.2
243.13768	5623.1
245.0959	8839.7
245.11708	9830.3
245.13232	28543.2
246.13742	3666.6
247.07481	3047.1
247.09784	4219.9
247.11131	18425.7
247.13551	2279.1
247.14801	17234.5
248.15173	3090.4
249.09096	9828.2
249.11201	21376.3
249.12714	29578.1
249.16362	11606.4
250.13208	3034.4
251.09171	7504.0
251.10649	32549.2
251.14297	8449.2
251.17932	19698.0
252.18352	3471.6
253.10703	145063.8
253.12163	20036.9
253.15848	9888.4
253.19449	7613.0
254.11009	15826.4
255.1013	8578.1
255.11661	7374.7
255.138	8974.7
255.17419	37454.8
255.18687	4502.9
256.12573	2956.2
256.17743	3464.1
257.11716	16489.6
257.13196	11781.1
257.15363	3084.2
257.18979	35724.8
258.10132	2711.3
258.19336	4169.6
259.09622	43949.6
259.11148	12263.5
259.13437	4588.1
259.14807	13671.3
260.09961	3048.5
260.15524	3073.4
261.09064	4714.4
261.11191	20909.3
261.12701	17352.5
261.16357	30775.6
262.16797	6273.3
263.10635	15709.4
263.12894	4357.5
263.14273	21810.4
263.17938	22247.4
265.12207	30901.8
265.15894	14971.0
265.19479	4233.2
266.12619	3779.2
266.16049	2698.5
267.10132	9855.5
267.11508	4440.8
267.13754	28942.5
269.11691	14746.5
269.13196	5955.4
269.15292	5684.6
269.18933	3564.6
270.12119	4141.1
271.09607	5344.1
271.11761	4401.5
271.13245	11096.5
271.1478	12998.6
271.16953	4114.0
273.11212	9807.1
273.12778	9515.4
273.16391	9914.9
275.09103	41033.1
275.10635	12557.0
275.12769	11634.4
275.14285	10824.9
275.17953	11757.8
276.09436	3700.9
277.1073	6699.2
277.12204	22526.9
277.15869	15612.4
277.19489	17672.8
278.16245	3163.1
279.1011	7376.2
279.12192	7635.9
279.13785	13661.7
279.1741	59911.1
279.21024	7001.2
280.17813	3615.1
281.11685	14287.9
281.13211	4934.5
281.15298	8941.4
281.18958	20395.0
283.11176	3674.7
283.13269	14386.6
283.14807	9644.8
283.16815	6028.6
284.13855	3086.4
285.11179	12818.0
285.12704	5272.7
285.1478	8617.8
285.16348	8285.1
286.16791	2684.3
287.09149	21486.4
287.10553	4238.0
287.12744	22814.5
287.14294	12394.8
287.17902	20256.2
288.09442	3529.9
288.14731	3188.7
288.18301	3933.4
289.10773	3470.7
289.12241	13020.0
289.14316	8177.0
289.15802	24298.4
289.1947	10229.3
290.12595	3638.5
291.10114	3306.7
291.13779	30769.5
291.17389	8955.1
291.20996	4320.8
293.10147	26947.6
293.1171	17680.5
293.13187	4817.7
293.15216	12515.0
293.18903	3431.5
294.10458	3005.3
295.1329	19461.6
295.14734	3529.5
295.16904	9796.6
295.20551	8497.1
296.17285	3504.1
297.11197	9314.3
297.12946	4290.7
297.14822	8557.6
297.16693	6704.2
297.18463	183781.6
298.18802	20683.4
299.12723	12958.9
299.14282	6986.9
299.1796	6365.2
299.19965	5590.8
301.10764	6219.3
301.12228	7734.0
301.14288	8942.1
301.15854	11907.6
301.19495	13083.1
303.13788	14430.0
303.15839	5191.9
303.17404	18133.6
303.21054	8109.5
305.10162	42450.8
305.11697	6685.2
305.13696	3538.0
305.15311	15464.3
305.18976	53947.7
306.10522	5600.5
306.19238	3082.3
307.11646	5235.6
307.13251	7437.8
307.15063	4391.4
307.16888	53103.1
307.20511	4947.1
308.17273	6007.0
309.1116	4890.4
309.14813	33551.7
309.16327	4921.0
309.1842	7441.6
311.11166	6797.8
311.1272	11598.2
311.14355	5493.7
311.16385	9283.9
311.18005	2665.6
311.20102	3094.9
313.10648	8280.7
313.12354	4589.3
313.14218	12063.1
313.15918	2968.3
313.19476	4655.0
315.12204	5650.6
315.13763	9814.5
315.15646	3445.5
315.1745	8397.1
315.19318	3371.9
315.21106	4584.9
317.15396	6077.9
317.19022	6325.5
319.13336	13785.2
319.15033	4702.2
319.16959	6729.4
319.20551	18350.7
321.09705	6028.5
321.1134	2915.6
321.14862	14440.0
321.16705	4302.7
321.18506	21347.0
321.2204	14300.5
322.18845	4251.0
323.11191	25050.7
323.1282	9396.6
323.16309	5143.2
323.18076	3738.5
323.19995	29406.8
324.11456	2861.9
324.13168	3063.4
325.12476	3209.7
325.14291	6504.3
325.16165	4212.5
325.17871	17678.0
327.12189	3544.6
327.13882	7324.1
327.15829	55631.7
327.17404	4642.7
327.21118	3417.7
328.16223	7775.7
329.11755	4239.8
329.13776	6004.8
329.1539	11063.0
329.19019	8671.8
331.13324	5213.3
331.15219	3623.1
331.16946	23884.0
331.20627	5435.4
332.17258	3021.6
333.11191	6486.5
333.14786	8465.8
333.1843	14965.3
333.22104	8502.4
334.18832	4943.5
335.12671	5574.8
335.1449	5273.2
335.16354	4149.5
335.1998	3602.7
337.14297	14641.3
337.21451	5170.4
339.14044	3589.1
339.15887	6560.1
339.17584	5224.6
339.19498	8411.0
339.21149	5940.9
339.23123	5649.5
341.13727	5454.5
341.15494	5689.6
341.18958	5520.6
341.22632	3854.5
343.13266	5657.2
343.16946	8827.4
343.18842	3117.4
345.13074	5110.8
345.14832	8587.3
345.18463	10520.4
345.22208	5033.5
347.12769	8840.5
347.16455	12186.3
347.20047	34233.5
348.20432	5304.8
349.14413	5131.2
349.17911	28469.7
349.21555	8631.9
350.18243	4069.8
351.15762	5416.4
351.19376	14426.6
353.15372	9328.8
353.17316	5837.9
355.16989	7400.7
355.20602	4015.0
355.24258	3604.3
357.13196	4696.5
357.1507	3437.6
357.22113	8959.8
358.22504	4066.4
359.2001	7348.7
361.14178	5585.7
361.17865	5818.5
361.21515	4159.1
363.15848	10248.8
363.19556	6709.0
365.11801	3110.4
365.13788	12143.5
365.17429	14806.3
365.21054	78653.7
366.21375	12498.7
367.16968	5030.2
367.19019	12205.7
367.22617	5480.2
368.1933	3161.1
369.18503	6187.4
369.20316	13192.6
371.16519	5224.7
371.23715	2887.3
373.12515	3262.5
373.21591	6049.9
373.2522	3660.2
375.15848	5044.4
375.19589	5429.8
375.23215	8472.8
377.20966	3853.3
377.24741	4240.3
379.15265	4420.7
379.18994	4193.6
381.14917	4109.0
381.18594	5331.7
381.22366	3391.2
383.14731	11839.9
383.22107	139518.7
384.22424	21564.9
385.17944	4779.4
385.21884	14333.5
387.16052	5937.7
387.19562	9009.1
389.17444	6881.4
391.15411	4940.5
391.19101	5095.0
391.22601	6150.7
393.18475	5576.6
393.24225	3124.3
395.20032	5387.6
395.2226	3720.2
397.18048	4382.1
399.15863	4841.7
399.23163	10729.0
400.23605	3039.5
401.15701	14691.4
401.2103	7239.3
401.24658	9362.6
403.1525	3155.6
403.19031	5266.8
403.22531	21979.5
404.22983	3300.7
405.17148	3909.0
405.20483	6635.7
407.23889	3381.5
409.23737	9969.2
411.19492	8398.1
413.21164	3744.0
415.19171	5470.0
417.20541	3390.7
417.24225	6125.1
419.16928	5757.0
419.22006	6518.8
419.25687	8333.7
420.26208	3369.9
421.18201	3600.9
421.23651	46106.7
422.24146	8060.1
425.24765	6353.3
427.22662	11184.0
428.23026	2934.1
429.20523	3144.1
429.24023	3840.9
431.18771	4118.5
431.21951	5998.5
433.20132	4415.0
435.1778	3720.8
435.22968	3781.3
437.23404	3316.6
439.19208	12382.0
439.24582	6591.0
441.18945	4328.4
441.27661	5125.5
443.18298	3067.3
443.25732	15196.6
444.2605	4341.3
445.23715	19924.3
446.24225	5951.3
447.2533	4702.5
447.34769	8164.7
449.19794	4789.6
449.24942	15175.6
450.25095	5289.7
451.22867	4175.4
451.26224	9174.7
453.19052	3044.2
453.24072	7863.5
457.20087	13945.3
458.2041	4097.7
461.19559	4657.7
461.26752	28339.8
463.24716	16068.0
467.25742	32640.6
468.26083	5656.5
469.24014	5417.6
469.27344	19124.8
470.27713	5625.3
471.25183	6400.6
472.25552	3884.4
475.21118	17459.1
476.2149	3999.1
477.24188	23545.0
478.24603	3976.9
479.27927	23493.7
480.28088	6277.3
481.25803	3711.6
485.26746	22403.7
486.27173	3447.8
487.24954	5160.0
487.28403	41512.2
488.28671	8737.9
489.26184	4133.1
493.22198	20367.3
494.22595	5881.4
495.25293	67020.1
496.25671	14397.2
497.28787	5730.8
503.27814	17319.7
504.28326	3697.6
505.25922	3820.8
505.29416	39801.2
506.29834	8484.9
507.27277	6007.9
511.23331	12304.9
512.23737	5730.8
513.26318	93986.9
514.26666	21974.4
523.30481	13837.5
524.30872	4355.4
531.27368	180457.6
532.27686	45260.0
549.28406	241972.9
550.2879	62157.2
567.29492	131901.9
567.34045	5192.6
568.29846	34193.6
585.30554	34517.6
586.30737	8608.1
686.38806	3182.9
730.37091	3844.2
748.38574	14939.9
749.39661	3157.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YB
PEPMASS=766.402343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 339.1333) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YB
SCANS=4336
ADDUCT=[M+H]+
EXACTMASS=765.395043396469
FORMULA=N/A
SPLASH=splash10-00lb-0942010000-a7b1f1da0b411186a68c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
104.07075	2520.8
105.07005	28316.0
105.39059	1905.0
106.4997	1772.4
107.0493	6751.7
107.08565	17633.7
108.05305	1679.7
109.06499	18538.9
109.10139	22551.6
111.04427	2534.4
111.08077	2290.1
113.02343	7723.7
113.05997	5224.7
115.03923	3612.8
115.05418	4496.7
117.07005	21184.0
119.08562	14577.5
121.06493	6928.8
121.10138	13088.3
123.04432	11078.1
123.08064	4964.7
123.11681	3117.4
125.02352	2757.2
125.05994	3417.4
128.07083	8433.8
129.05476	3029.8
129.07007	23812.9
131.0493	3733.1
131.08571	23316.8
133.06483	8218.2
133.10133	15669.5
135.08035	2600.6
135.117	11205.1
136.26997	1763.2
137.05988	7464.7
137.13295	2077.9
139.03911	74017.8
139.07532	2996.4
139.11176	1971.4
141.05473	16452.4
141.07007	8337.2
143.08591	13692.7
145.06494	6681.3
145.10144	14866.8
146.08134	46220.8
147.0806	14344.0
147.117	15894.1
149.06012	15610.1
149.09651	2192.4
149.1328	6143.9
151.0755	4350.2
155.0706	4312.2
155.08563	15680.4
157.06499	6137.8
157.10144	12924.4
159.08075	9036.2
159.11697	11664.6
161.05992	4441.2
161.09657	2283.1
161.13272	11693.5
163.07576	10161.5
163.14838	1876.8
164.09212	5226.9
165.05493	16235.2
165.07039	2847.2
165.09123	17039.7
167.06502	1451.0
167.07056	48558.2
167.08553	9133.4
168.07437	2162.6
169.08636	2650.1
169.10126	12778.4
171.08064	5269.5
171.11711	14810.2
173.06004	4179.5
173.09644	4593.8
173.13287	10133.5
174.11264	4577.9
175.07567	6833.2
175.14854	3919.3
177.05472	5495.7
177.12788	1972.7
179.08551	8659.4
181.08603	7002.9
181.10139	14321.9
183.06546	16553.4
183.08081	5216.0
183.10188	10705.5
183.11702	10717.5
184.11971	2066.8
185.06004	4260.0
185.08119	13328.1
185.09636	4414.0
185.13295	12576.9
186.0845	1884.5
187.07564	3221.1
187.11201	4928.1
187.14836	14569.4
189.09108	3018.9
191.0703	7878.1
191.08528	2256.0
193.0862	2291.3
193.10127	6010.6
195.08034	3172.9
195.11697	9861.8
197.09628	4537.5
197.13281	5507.0
199.07549	5356.6
199.11195	6707.0
199.14835	8748.6
201.09074	3924.8
201.12807	2531.8
203.10718	2699.4
205.08638	4282.3
205.10146	8606.2
207.10185	7772.4
207.11734	8809.2
208.22617	2010.8
209.08113	13982.5
209.09648	2053.0
209.1329	6157.3
211.11192	4399.3
211.14891	9842.7
211.95897	1889.8
212.15581	2952.9
213.0918	3897.7
213.12743	2072.8
213.16396	8072.9
217.08618	4488.3
217.12292	2250.5
219.10199	2356.4
219.11726	6843.4
221.133	6606.3
223.11229	5575.1
223.14825	5387.8
225.09132	5299.6
225.11237	2256.6
225.12674	2086.2
225.16397	2194.2
227.1797	13876.5
231.10144	2202.8
231.11739	3035.7
233.09654	2573.1
233.11707	2029.1
233.13316	4676.3
235.09685	32372.9
235.10982	3042.5
235.14771	3035.1
236.10027	2290.2
237.09096	4134.7
237.12743	3840.5
237.16409	12130.3
239.10658	2662.5
239.14388	2213.6
239.1805	3980.1
241.12279	7235.2
243.10217	2652.8
243.13814	2812.6
243.17563	1842.6
245.13214	3863.7
247.09692	2095.1
247.14769	4388.4
249.12746	6068.5
249.16331	2342.3
251.10721	7435.9
251.14334	3780.3
251.17967	4701.2
253.10765	27833.7
253.1214	3126.5
253.1586	3028.6
255.17453	8298.7
257.11816	3553.7
257.13242	2642.0
259.09674	8734.3
259.10995	3618.1
261.11218	4505.2
261.16425	7610.2
263.10721	3366.4
263.14349	5045.9
263.17957	8557.1
265.12271	4973.7
265.15848	3027.2
267.13824	5520.7
269.11777	4782.6
269.13223	3653.1
269.19043	2010.0
275.12741	2749.6
275.14285	2092.1
275.17932	3754.8
277.10809	2138.4
277.12271	2469.9
277.15759	2808.6
277.1955	7070.5
279.12308	2377.5
279.17514	5610.8
281.11707	2667.3
281.1904	4162.1
283.1333	3479.3
285.12851	2915.8
287.09219	2175.1
287.12805	4959.9
287.16486	2204.3
289.12274	2930.9
289.15909	8396.2
289.19467	2903.4
291.13837	5927.1
293.15347	2247.8
295.13345	2841.2
295.17044	3027.6
295.20654	2492.0
297.18512	22708.8
298.18814	1891.2
299.17999	3286.5
301.12357	2399.5
301.19562	2834.9
303.13876	2883.5
303.1752	4014.1
305.10309	9797.2
305.11713	2321.5
305.1543	3252.0
305.19058	10434.3
307.17017	9631.7
309.13147	2139.0
309.14862	9704.7
313.14337	3446.4
317.15491	3443.2
317.17352	2363.4
319.20651	4499.0
321.14923	3193.0
321.18506	4194.6
323.11301	6934.4
323.20093	7274.8
325.18024	4008.3
327.15939	13360.1
329.15482	2829.9
329.19022	2903.6
331.17114	4009.7
333.18607	4547.0
339.15939	2882.0
347.16531	4317.3
347.19958	9054.9
349.18018	7128.3
351.19611	4710.5
357.2218	2197.5
360.19275	5309.4
365.13779	2006.2
365.17578	2423.1
365.21179	25320.8
366.21597	4246.9
367.18985	2881.3
373.21686	2199.0
378.14194	1757.5
380.41901	1863.3
383.2005	3015.6
383.22205	41454.3
384.22589	4199.7
385.2171	2793.2
391.22775	2570.0
393.15475	2327.3
401.15942	2281.8
403.22693	4660.4
421.23724	7520.3
422.23965	2054.9
425.24789	2576.1
443.2558	1929.8
445.23669	4083.0
449.2489	4190.8
457.20258	2947.5
459.05896	1767.8
461.26852	5727.2
467.25873	5514.6
469.23788	2101.6
469.27319	4610.4
473.2366	1916.5
475.21231	2467.2
477.24277	2288.7
479.2793	4425.5
482.81549	2353.7
485.26782	5536.2
487.28317	10578.9
493.22186	5393.0
495.25403	13303.6
496.25656	3790.4
505.29562	9488.5
511.23401	2434.7
513.26465	21591.2
514.26733	3656.9
517.76752	1973.0
531.27454	38413.2
532.27789	5781.7
549.28522	61361.3
550.28644	9689.4
565.97528	2027.7
567.29633	30191.1
568.29889	4273.8
585.30646	8617.3
586.30566	2340.0
607.67957	1958.5
624.43451	1976.8
665.76154	2200.0
723.13678	2270.5
726.41431	2156.2
748.38611	3696.7
775.66913	2193.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YC
PEPMASS=767.022949
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=CID
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 339.7539) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YC
SCANS=4337
ADDUCT=[M+H]+
EXACTMASS=766.01564921875
FORMULA=N/A
SPLASH=splash10-014i-1259422411-a145b56c90343b405347
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=Bruker Daltonics micrOTOF series
IONIZATION=ESI
CHROMATOGRAPHY=LC
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95.07938	41.0
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104.07262	43.0
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133.08694	115.0
133.16037	13.0
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195.11305	32.0
241.16367	51.0
251.42613	15.0
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253.22063	29.0
253.61436	15.0
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268.49521	14.0
268.66559	20.0
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269.418	14.0
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270.69769	75.0
271.04413	19.0
271.15921	16.0
273.16116	62.0
274.68069	33.0
275.65775	39.0
277.19507	81.0
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302.69443	90.0
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313.22137	17.0
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319.20605	53.0
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320.21051	20.0
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322.69128	25.0
324.22159	51.0
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325.22986	35.0
325.55167	74.0
326.28375	11.0
327.74469	50.0
327.87125	12.0
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328.40128	11.0
328.73184	41.0
329.17947	19.0
330.21466	58.0
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332.4133	19.0
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333.90878	52.0
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337.42831	24.0
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337.90723	62.0
338.24521	45.0
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343.21756	60.0
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345.77332	57.0
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1345.85596	22.0
1376.86279	14.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YD
PEPMASS=768.417337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 341.1483) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YD
SCANS=4338
ADDUCT=[M+H]+
EXACTMASS=767.410036887014
FORMULA=N/A
SPLASH=splash10-0fs9-0962120000-4415885864cdfe0f57a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.07005	25840.4
106.07335	3145.3
107.04916	16988.5
107.08567	17411.4
109.06486	4107.7
109.10132	16151.3
110.03919	1740.6
111.0442	4483.3
111.08051	4977.7
113.05977	12885.5
115.05438	3242.8
117.07002	45538.3
118.07301	3500.7
119.04918	3489.1
119.08565	25012.2
121.06491	7940.4
121.10134	20409.4
122.05979	3606.7
123.04415	12167.8
123.08051	13589.4
123.11693	7138.0
125.02352	2602.2
125.05991	2333.5
125.09626	3378.2
128.06174	3180.3
128.07068	5840.2
129.05457	1973.1
129.06567	3616.4
129.07004	35054.8
131.04935	12186.8
131.08566	30379.2
133.01805	2172.5
133.06482	15449.3
133.10129	22231.9
134.10481	2207.1
135.04405	3133.4
135.08038	3509.8
135.11696	15950.9
137.05989	4867.1
137.09605	3571.6
138.05513	15256.9
139.03912	92429.0
139.07529	3978.7
139.11215	2507.5
141.05475	13268.6
141.06995	13349.8
143.0858	26584.0
144.08899	2903.8
145.0647	14303.5
145.10133	27813.2
146.08127	28406.9
146.10452	4563.9
147.08044	10478.8
147.11697	29011.8
148.07579	4696.3
149.05977	6479.7
149.09666	13316.5
149.13257	7704.9
150.09958	2551.1
151.07565	21714.8
151.11198	6144.2
155.08575	15808.9
157.06496	7603.5
157.10143	18878.9
158.10429	2650.3
159.0444	2234.2
159.08055	8956.7
159.11713	24048.5
160.07593	3993.8
161.05972	3794.1
161.09612	6309.8
161.13274	27870.7
162.09122	2858.2
163.0755	7506.7
163.11201	4137.6
164.09174	2933.0
165.09117	8457.0
165.12729	2733.6
166.07825	2769.3
167.08575	17676.8
167.10678	2371.3
169.06517	4856.7
169.10133	27191.1
171.08035	8288.9
171.11702	16648.9
173.05989	5232.3
173.09645	12338.0
173.13258	14382.6
174.13614	2546.1
175.07558	12600.6
175.11194	12708.3
175.14812	6148.2
177.05502	13923.8
177.09125	32363.5
178.09454	2873.0
179.08559	7373.5
181.1011	11529.9
183.08064	15591.4
183.10164	18276.9
183.11684	11168.1
184.08353	2541.6
185.05988	2389.4
185.09618	9023.7
185.13272	36068.6
186.13518	4662.1
187.07539	9342.4
187.11174	4586.5
187.14836	16857.6
188.15126	2627.4
189.05519	2472.2
189.09091	3878.9
191.10664	19014.1
191.14308	2876.4
193.08618	17556.4
193.10106	13334.7
193.12242	18162.9
195.08064	5554.3
195.10188	28070.0
195.11655	13927.2
195.1667	2157.7
197.09607	10429.6
197.13234	8973.0
199.07558	8491.2
199.11163	5030.8
199.14798	4393.8
201.09122	7483.9
201.12718	5879.4
201.16383	30314.9
202.16713	4619.6
203.14349	2680.9
205.08594	2074.0
205.10092	5842.0
207.08012	2542.4
207.10184	3703.2
207.11729	7390.8
209.09633	4831.3
209.11739	4049.1
209.13239	14083.5
210.4366	2179.1
211.0759	3689.6
211.09671	11455.0
211.11191	8806.0
211.13295	5731.5
211.13843	2178.0
211.14827	32136.6
212.09988	2013.5
212.15154	4622.5
213.0912	9488.4
213.11238	21247.7
213.12776	4600.1
213.16408	13803.8
215.10709	5313.9
216.10266	2993.8
217.12244	7235.1
219.10182	19972.0
219.11702	5283.8
220.10553	3525.3
221.09604	3433.3
221.13287	3424.5
223.09697	2572.6
223.11203	5603.7
223.14836	7077.1
225.09096	8757.2
225.12744	6707.3
225.16376	19715.0
226.16727	5614.6
227.07048	2420.2
227.10687	6265.9
227.14319	4684.8
227.1796	6262.3
229.15887	16441.7
231.10187	3887.4
231.11673	2464.1
231.17433	5771.2
233.13251	7283.2
234.11288	2806.2
235.0966	8204.4
235.11162	3644.5
235.13329	10505.1
235.14847	12958.1
236.15149	2650.2
237.09106	4822.6
237.11253	19185.6
237.12743	4826.1
237.16368	11819.7
238.11589	2790.1
239.1069	8257.3
239.14355	5300.1
241.12299	2406.2
241.15866	2649.8
243.13828	4088.4
245.11739	5554.3
245.13243	3542.1
245.15401	3921.3
247.11246	2183.6
247.1333	2496.6
247.1474	5032.4
249.09132	2431.2
249.12677	3913.2
249.16368	6137.4
251.10672	6123.9
251.1431	5890.2
251.17969	20778.1
252.18265	3075.7
253.12213	5765.3
253.14554	3964.2
253.159	49409.4
253.19518	4624.3
254.16225	15514.7
255.17465	8921.6
257.13104	2465.0
258.13647	1993.6
259.1478	2454.0
261.11212	3444.7
261.16373	5460.7
263.10681	3745.2
263.12796	23813.3
263.14313	10539.6
263.1795	4376.1
264.13147	4816.7
264.14575	2918.0
265.12204	3500.1
265.15897	4541.4
265.19534	3612.4
265.77695	2320.1
267.07629	2362.5
267.17529	3442.1
269.15335	4078.7
269.19064	14381.1
270.18503	27223.6
271.13342	3855.0
271.1474	3665.9
271.16949	35022.2
271.18826	9386.2
272.17303	5512.2
273.11176	3917.5
273.12665	2242.8
275.1795	8593.9
277.1235	3420.7
277.14407	3668.2
277.15872	8525.3
277.19525	5737.7
278.16183	2582.4
278.19897	2444.8
279.13797	3758.9
279.1749	34513.7
280.17889	3792.1
281.13837	47251.8
281.15402	19509.9
281.1698	3094.1
282.14218	3350.3
282.15723	3457.9
285.14905	2424.5
286.46582	1896.5
287.12802	9919.8
287.14252	4679.2
287.17947	2756.4
289.14343	5699.0
289.1582	2902.5
291.13785	3891.6
293.1904	9357.6
295.13446	2571.9
295.16907	13651.4
295.20615	5344.9
296.20041	5320.7
297.14859	4849.4
297.18536	12961.5
297.20163	2788.4
299.12772	4328.3
299.16428	9887.5
299.18042	2368.4
299.20114	2283.2
301.15955	3225.8
301.19467	2570.7
303.12231	4189.6
303.13849	3365.0
303.17447	3648.2
303.2099	2758.5
305.13812	2861.5
305.15433	5405.8
307.15344	7162.8
307.16919	5013.3
307.20605	4391.2
309.14856	3274.7
311.2016	4220.0
313.17984	2740.4
313.19574	7847.6
315.1236	2793.8
315.17618	3091.7
315.21088	2844.3
319.16904	3338.2
319.20615	2631.1
320.20129	4668.2
321.13318	3709.4
321.15079	2467.4
321.18558	34846.1
322.18616	6855.1
323.16412	7334.3
323.18204	2706.7
323.20148	4716.0
325.14383	2957.8
325.1636	3893.8
325.18082	2873.5
329.19199	2868.8
331.20575	4874.9
332.15152	2359.3
333.13345	12291.3
333.18417	2165.8
337.18018	2871.5
338.2121	11257.9
339.19583	28901.8
339.21429	5749.3
340.19907	5571.6
341.17374	2829.2
341.19159	2656.7
343.19174	3021.0
347.1647	2443.4
347.20068	3158.8
349.17984	3337.5
349.21793	2165.7
351.1434	11044.2
355.20645	2898.1
356.22263	6096.6
357.20544	34272.0
357.2243	4643.9
358.20987	7456.8
359.20215	9479.9
363.15903	5160.6
365.21222	3401.4
373.21622	3875.6
375.23203	7985.7
377.21204	10958.4
387.1955	3697.9
389.17636	3327.6
389.2113	2146.6
393.16977	4193.0
393.24341	2462.3
395.22141	11803.5
396.22726	3091.3
399.23279	3153.1
401.21155	2980.0
401.24832	2521.6
411.17889	2679.7
411.2532	3225.4
416.2583	3132.1
417.24277	6622.9
418.24707	2384.6
419.18271	2215.1
419.21951	2212.5
425.28494	4797.6
429.18954	2224.5
435.25308	5872.5
437.23309	3591.9
445.23788	2384.7
447.25281	5043.3
451.26498	10064.8
453.27798	4675.4
460.29443	2661.8
463.25024	2968.5
463.28491	5981.3
464.28784	5532.3
469.27368	11106.8
470.27759	2875.4
471.2572	2074.3
471.29034	11890.5
472.29294	5165.1
479.25961	10707.0
480.26132	5841.5
481.29398	9837.0
487.28357	11877.9
488.31702	6111.3
489.29605	13758.7
490.3031	4509.9
497.26807	27697.6
498.2728	12569.1
499.30576	5503.4
505.29492	3485.1
507.30939	14594.6
508.31329	2955.5
514.29626	11453.8
515.27655	37636.0
516.28174	15390.0
525.32068	3306.9
532.30615	23317.3
533.28674	54548.8
534.29266	16909.1
550.31805	11643.8
551.29907	74454.1
552.30322	23060.7
568.3277	3885.5
569.31061	27390.9
570.31506	8844.8
573.13062	2192.2
587.32166	5987.4
666.91107	2069.3
670.39844	2730.3
728.76508	2102.8
750.40588	2591.8
751.40643	2661.1
767.3786	2816.4
768.3833	4160.8
769.39789	3500.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YE
PEPMASS=768.417088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 341.1481) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YE
SCANS=4339
ADDUCT=[M+H]+
EXACTMASS=767.409788281068
FORMULA=N/A
SPLASH=splash10-0mei-0984010000-ea76e5b3f5b1a32f040d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.02341	14508.2
103.05434	20735.3
104.07085	11009.1
105.03384	10860.6
105.06998	224352.7
105.07316	15767.9
107.04923	98115.8
107.08562	307289.2
107.08906	17100.5
108.08891	15360.9
109.06509	41194.5
109.10129	257977.6
109.10481	14771.9
110.10458	11569.6
111.0442	122864.2
111.08062	30666.5
111.78269	9650.4
113.02351	38628.0
113.06004	23130.3
113.09649	14723.9
115.03944	10690.7
115.05451	35718.9
117.06994	400600.6
118.07339	15634.8
119.04951	35647.1
119.08562	160533.3
121.02869	30602.5
121.06491	52550.9
121.10129	275224.0
121.1055	17270.2
122.06805	12923.2
122.10483	13673.1
123.04414	62788.3
123.08057	89488.1
123.11689	113333.2
125.02345	110267.7
125.0598	147614.2
125.09621	128126.4
127.01704	9662.0
127.03907	49319.9
128.06238	20864.4
128.07089	43266.8
129.05469	64622.8
129.06998	371649.9
130.07352	22082.1
130.0779	11077.5
131.04933	114921.3
131.08563	301572.5
132.08894	10597.5
133.0649	94901.7
133.10121	193681.0
134.10457	11202.4
135.04436	34841.3
135.08058	129993.6
135.11687	155998.8
137.02362	43093.1
137.0598	78068.4
137.09648	18712.6
138.9037	8441.8
139.03903	143523.1
139.07559	23000.8
139.11169	82240.8
141.06999	162894.0
141.09106	119305.1
142.07831	10027.0
142.09459	10737.2
143.07037	124749.8
143.08568	263651.8
144.08917	22823.6
145.06483	96418.9
145.10129	241840.7
145.10667	11393.0
146.0813	254821.1
146.10475	17856.0
147.04414	64559.2
147.08038	49707.1
147.11687	226600.1
148.07596	18382.1
149.02364	34488.4
149.05986	62478.8
149.0963	225400.6
149.1326	78224.6
149.20284	9762.2
151.03912	49872.4
151.07593	31041.5
151.11192	119893.0
153.01871	19059.3
153.05515	21245.3
153.07028	27533.9
153.09116	863245.4
154.07782	15007.0
154.09467	41096.2
155.0856	262862.5
155.09145	16740.8
156.089	21901.9
157.06509	34925.0
157.10139	162437.1
159.04483	12625.6
159.08055	93188.3
159.11699	392901.6
160.12041	23337.1
161.06015	40886.6
161.09647	29918.8
161.13264	125743.0
162.09186	24017.6
163.03952	33088.7
163.07555	57060.0
163.11221	27955.1
165.01843	148471.0
165.05495	38311.3
165.07018	35481.0
165.09111	49760.3
165.12755	71085.1
167.03412	14928.1
167.07051	101130.1
167.0856	181275.5
167.10689	104746.5
168.11031	16078.5
169.06468	48753.4
169.10135	270282.4
169.10826	13208.9
169.1223	70149.7
170.1046	21656.9
171.08072	73169.8
171.10176	398533.8
171.11696	180287.4
172.10513	22521.2
173.05957	57200.7
173.09633	104343.6
173.13252	122411.1
174.09189	12597.0
175.03976	21494.0
175.07533	92596.4
175.11179	88225.7
175.14822	53763.8
177.05487	33253.5
177.09108	204572.0
179.07037	26771.2
179.08562	79668.4
181.04973	83838.1
181.0654	42835.2
181.10129	143894.6
183.08055	133291.6
183.10187	74021.3
183.11711	166992.6
185.06009	39071.0
185.08113	21775.9
185.09605	70977.3
185.11826	93577.8
185.13257	730647.5
186.13632	57984.7
187.07538	88426.5
187.09657	15511.3
187.112	42102.9
187.14827	277375.9
188.15195	28432.3
189.05505	18887.1
189.09106	56287.0
189.12776	16711.0
189.16422	14083.8
191.07088	24437.8
191.08588	13742.2
191.10703	57399.1
193.06462	17003.1
193.08644	70853.1
193.10109	98497.4
193.12241	151321.0
195.08052	56508.2
195.10176	242775.9
195.11627	76612.3
196.10519	16810.8
197.06018	33554.9
197.09605	88378.8
197.13272	117168.1
199.06021	32564.8
199.07539	155268.4
199.08348	15145.5
199.11206	34813.0
199.14847	59040.1
200.10667	11081.0
200.15123	12608.2
201.05499	21690.6
201.0909	69543.4
201.12758	68980.0
201.16388	262091.1
202.1675	20691.0
203.07056	45310.3
203.10701	13488.5
203.14328	21644.0
203.17973	19145.4
205.08632	29393.4
205.10152	47665.5
205.12242	21765.2
207.06529	13428.9
207.08093	41922.7
207.10194	11994.3
207.11688	63132.5
207.13852	19944.2
209.08116	24099.9
209.09633	49220.7
209.11751	104749.7
209.13268	99741.6
209.15424	17766.4
211.07556	70289.7
211.09671	322903.5
211.11145	55261.4
211.13341	150317.2
211.14824	627967.3
212.10075	13451.0
212.15141	79543.1
213.09097	69376.4
213.11208	146557.8
213.12785	35842.5
213.16403	196686.4
214.11603	13088.0
214.16745	25503.3
215.07034	58722.2
215.10693	57110.7
215.14374	21921.7
216.09421	10843.7
217.08621	110043.0
217.10165	21164.2
217.12233	85540.3
219.06523	14072.0
219.08067	14098.9
219.10205	87896.3
219.11679	66892.1
219.13837	15483.3
221.0815	17631.0
221.09677	61326.2
221.13321	34698.5
222.45868	11212.3
223.07597	29545.2
223.11238	58423.1
223.14877	51728.7
225.09129	89138.5
225.12813	34852.0
225.16394	181380.7
226.16772	21717.5
227.07051	31956.6
227.1071	97392.3
227.14355	40412.1
227.17928	49900.6
229.08627	37767.3
229.12303	47812.4
229.15898	617558.9
230.1626	59791.9
231.10258	21357.6
231.11636	12751.9
231.17424	53274.7
233.0813	40419.5
233.09622	22179.2
233.11853	21079.7
233.13322	54935.1
235.07526	21154.6
235.09683	80631.8
235.11157	54373.8
235.13367	84775.0
235.1487	220840.4
235.15955	15121.5
236.15384	18074.9
237.07579	18631.9
237.09158	44418.8
237.11272	111668.0
237.1279	56759.7
237.14925	64738.6
237.1644	130431.0
238.16776	15261.5
239.10721	44976.0
239.14362	28663.8
239.17957	21133.1
241.0864	39658.5
241.12202	19938.1
243.06561	16388.8
243.10213	37186.1
243.11655	15141.7
243.13786	26594.2
243.17505	15047.6
245.08118	43971.1
245.11781	104673.2
245.13304	27809.9
246.12123	13429.3
246.14169	11572.8
247.09712	20833.3
247.11154	14240.1
247.14908	38842.7
247.1694	17579.7
249.07889	16610.7
249.09109	59509.1
249.1281	23121.2
249.16414	167208.4
250.16846	23519.2
251.09201	74164.9
251.10721	57023.7
251.14319	58612.8
251.17955	136944.6
252.18382	11759.5
253.08676	23132.5
253.10754	43085.2
253.12288	43629.6
253.14421	72404.3
253.15865	380782.4
253.19533	24996.4
254.16243	60197.9
255.1022	28396.9
255.12347	95768.5
255.13678	21322.3
255.17465	112368.5
257.11804	22652.4
259.09717	35180.2
259.13361	62537.0
259.14874	69907.7
261.07642	29977.4
261.1127	33150.4
261.1279	39325.1
261.16357	69427.8
263.09204	71311.6
263.10721	34337.1
263.12848	160563.9
263.14362	186361.6
263.17993	18050.6
264.13293	18055.7
264.14673	24010.5
265.1228	41355.8
265.14417	21281.1
267.10214	26106.6
267.13861	29627.5
267.17477	40156.7
269.10382	13566.4
269.11795	50671.2
269.15356	66432.5
269.1908	45324.9
270.18536	113198.8
271.13376	45666.3
271.15482	43452.5
271.1694	700935.4
272.17282	74560.5
273.11246	41514.9
273.14999	11821.8
273.16385	24347.0
273.18552	35254.0
275.10709	17832.2
275.12885	23673.7
275.14316	13463.2
275.17957	163065.8
276.1832	12801.2
277.10785	40134.5
277.12265	22776.3
277.1441	24869.4
277.15872	222775.4
277.19522	45805.9
278.16336	41247.0
279.10184	13161.2
279.12341	29794.3
279.13898	55113.1
279.17459	202518.7
280.17813	25927.6
281.10245	28969.4
281.1189	25336.4
281.13885	431798.2
281.15436	412317.3
282.14194	35927.7
282.15762	38719.6
283.13327	24179.7
285.11267	38120.5
285.14917	20794.8
285.16388	17139.0
287.1282	65269.6
287.14352	43129.0
287.16428	23917.8
287.17917	12844.3
289.12195	12378.3
289.14554	15350.6
289.19479	17049.6
291.13861	11287.7
291.17496	38989.6
291.21191	12564.6
293.1539	20602.7
293.19031	138792.8
294.19418	20637.9
295.13486	13127.5
295.16953	207736.2
295.18668	12212.2
295.20648	32307.3
296.17352	35239.8
297.11295	33283.5
297.14941	36202.5
297.18527	193614.0
298.18872	17857.5
299.1311	17167.1
299.14963	556728.8
299.16489	149064.8
299.1796	24151.9
300.15295	49601.8
300.1683	37143.8
301.15948	27135.3
301.19528	17923.5
303.12341	25467.0
303.15955	26324.5
303.17505	147887.7
304.17911	17701.1
305.12112	13188.0
305.13843	45942.4
305.15442	278707.0
305.1907	18248.6
306.15677	72319.9
307.13382	23227.9
307.17026	23970.7
309.11276	14339.4
309.14941	14568.8
309.18515	24198.9
311.1282	24158.3
311.20093	32852.0
313.14337	18751.5
313.16034	13796.6
313.18051	33706.9
314.18457	10804.7
315.12274	86253.7
315.14215	17306.2
315.15884	77206.8
315.19528	22884.9
317.15845	24961.9
317.19034	63820.9
319.16937	114061.7
319.20639	42231.7
320.17355	19615.5
321.1506	17014.1
321.18518	435794.2
322.1893	64305.2
323.14877	120628.1
323.16513	327386.6
323.19974	19282.8
324.1684	42346.5
325.14407	23551.9
325.18039	28338.5
329.15491	20204.2
331.16968	87771.6
333.13345	369478.6
334.13776	37371.4
335.14923	15575.3
335.20074	81805.6
336.20233	14404.0
337.14389	29626.6
337.17993	52276.7
337.21768	26396.8
339.14304	19264.8
339.16208	19270.2
339.19571	333278.8
340.19766	35628.3
341.14005	15914.4
341.15912	100951.3
341.17575	205311.8
341.19464	23098.4
342.17856	29490.9
343.15396	18169.4
345.18546	114550.1
346.19012	18544.2
347.16574	81696.7
347.20197	17586.4
349.18054	90569.3
349.21628	11300.8
350.18408	12512.4
351.14355	87626.9
355.19113	41149.3
357.1528	15329.3
357.20627	190448.8
357.22632	15833.3
358.20084	119402.0
359.18546	643931.9
360.18872	117101.9
361.18112	18440.3
363.19559	240814.9
364.19937	41432.7
365.17548	192681.9
365.21185	24466.5
366.17981	30055.3
367.19073	232286.9
368.19452	37605.2
369.15433	63183.0
373.18161	16246.7
373.21716	14128.2
375.19598	14858.6
375.21768	83253.5
376.19983	15623.7
381.20615	598817.3
381.66901	11750.9
382.20981	82119.9
383.18512	82940.7
384.18875	17419.7
385.16312	18554.5
385.20193	44691.2
385.25204	13162.1
393.1702	16396.6
393.20465	12607.7
399.21609	261835.5
400.2207	36112.3
401.17392	12144.9
401.24869	12836.5
403.17557	21527.8
403.26392	44042.5
409.21701	13442.1
411.18127	23618.7
416.1821	18376.7
417.24393	21590.7
421.18658	35704.9
423.26688	13852.2
425.28671	16531.0
427.22705	44237.7
428.76749	10397.5
429.24298	19003.5
435.25351	12976.9
437.19751	14917.5
439.19708	30530.8
443.20749	17553.1
443.29559	30672.6
445.23792	108382.8
447.20349	14721.7
447.25327	86276.5
447.34644	11493.8
448.25702	16851.1
451.26236	23238.5
453.28079	16005.6
461.30695	22773.8
463.24844	94558.9
464.25107	18182.5
465.26291	14310.4
469.27496	57342.2
470.28201	13600.9
471.28827	56257.0
479.25977	27891.8
481.25995	55771.3
487.28476	66832.6
488.28909	15175.0
489.30042	86682.4
490.30518	21005.2
497.26944	71056.6
498.27393	15140.8
505.29254	46417.9
507.31052	119434.8
508.31464	21456.9
511.21884	11701.5
515.27972	133528.3
516.28369	38967.9
523.3064	13176.6
525.31995	53869.2
533.29028	245856.7
534.29401	61721.3
551.23651	14270.1
551.30066	414583.4
552.30457	107408.1
569.31128	356957.5
570.31506	91093.5
587.32196	419082.0
588.32526	113336.8
728.52557	13866.4
768.41687	156187.1
769.41998	44679.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YF
PEPMASS=773.408137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 346.1391) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YF
SCANS=4340
ADDUCT=[M+H]+
EXACTMASS=772.400836707379
FORMULA=N/A
SPLASH=splash10-00lj-0964140000-1506ee08f9d6a945f186
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.05487	8679.0
103.05424	7860.3
104.07046	15726.9
105.03352	10924.8
105.06988	168128.0
106.07304	7018.2
107.0491	42071.7
107.08549	146058.8
108.08878	10681.6
109.06474	40361.2
109.10113	139857.6
110.10445	10102.0
111.04389	26109.8
111.08041	16283.5
113.02322	44502.1
113.05957	28473.2
115.0389	16008.0
115.05421	20554.7
117.06982	153278.3
118.07319	9364.7
119.04914	11562.1
119.08548	162805.8
120.0888	12977.4
121.06476	63709.5
121.09686	7469.2
121.1011	93732.8
122.06774	5864.7
122.10451	6076.9
123.04404	72577.6
123.08033	31032.2
123.1167	61415.8
124.0472	6774.1
124.12006	3818.8
125.02325	13318.7
125.05965	25275.4
127.03891	6767.4
128.06192	15351.7
128.07051	55536.3
129.05452	12210.8
129.06975	171428.8
129.32559	3666.7
130.07317	14446.4
131.04919	18129.8
131.08545	154614.1
132.08894	15702.1
133.06474	49216.3
133.10109	101609.0
134.10455	10523.9
134.95949	4105.2
135.0439	5004.6
135.08031	23752.6
135.11665	79951.5
135.23816	3410.3
136.12015	9358.7
137.05957	53550.9
137.09596	8709.2
137.13249	10798.3
139.03886	685225.8
139.0753	15281.0
140.04221	36266.0
141.05449	94307.6
141.06975	54574.1
143.07021	5139.9
143.08548	122240.9
144.0889	5226.5
145.0647	50047.3
145.10104	111197.7
146.08107	402660.0
146.10413	9199.1
146.54404	3755.6
147.04407	10793.7
147.07996	77292.3
147.11671	117574.8
148.08379	9512.0
148.11995	8678.6
149.05965	86610.3
149.09605	15767.9
149.13252	72579.3
150.0631	11304.9
150.13591	5052.1
151.03886	9416.8
151.07526	21318.1
151.11165	6889.0
153.05437	6348.6
153.07002	20551.8
155.07028	72350.2
155.08542	105161.4
156.08893	12461.3
157.06479	31733.9
157.10117	76800.7
158.10408	8394.6
159.04422	4337.7
159.08035	45377.5
159.11679	84886.6
160.11986	5405.0
161.00438	3941.9
161.05981	20360.2
161.09599	23348.7
161.1324	128680.2
162.1358	9346.6
163.0752	67475.5
163.08157	4233.6
163.11133	8052.8
163.14821	20667.8
164.07866	5302.5
164.09161	51076.9
164.79094	3887.4
165.05458	123692.1
165.06967	12576.5
165.09091	117466.8
166.05821	7431.8
166.07724	5396.2
166.09413	7433.1
167.07022	308282.3
167.08533	82259.9
168.07346	23038.3
169.0648	18787.6
169.08566	8216.8
169.10109	87389.5
170.1044	13069.1
171.08043	43029.4
171.11676	110965.1
172.1199	11062.2
173.05963	16516.4
173.09593	27855.4
173.13237	85599.4
174.09914	5259.7
174.11259	7431.1
174.13556	8783.5
175.07544	40543.9
175.11174	12334.8
175.14795	54330.5
176.1515	9211.6
176.55527	3933.1
177.05455	41695.8
177.09105	14397.1
177.12735	12713.6
178.05812	4455.3
178.07753	6097.4
179.06999	8445.9
179.08548	47831.1
179.10677	6146.6
181.06454	13481.4
181.08611	38260.9
181.10109	93214.9
182.10442	14444.8
183.06516	118874.7
183.08037	33189.9
183.10159	57594.0
183.11668	58623.8
184.06808	8820.6
184.08339	5754.8
184.11995	7967.1
185.05963	12370.2
185.08072	96670.8
185.09555	28404.6
185.13235	77897.4
186.08401	9212.4
186.13554	10455.8
187.07532	27362.6
187.11171	21723.0
187.14804	134535.0
188.15137	8372.3
189.0549	4856.2
189.09065	32615.8
189.12747	11177.3
189.16353	17606.4
190.09428	5767.1
191.07016	58815.0
191.08456	20317.4
191.10672	13574.2
191.14302	10656.9
193.0864	22461.5
193.10101	69672.8
193.89404	4448.2
195.08026	26989.1
195.11668	72372.8
196.12019	6594.7
197.06056	5629.9
197.09592	33088.5
197.13225	53701.7
198.09915	4749.6
198.1357	8277.6
199.07547	21230.8
199.11153	38727.6
199.14801	67783.2
200.15135	6511.0
201.09085	29988.6
201.12735	16875.2
201.1636	95271.6
202.09456	5749.3
202.1669	16829.0
203.07018	9977.9
203.08459	7684.5
203.10625	18597.3
203.14249	9417.4
204.09293	4446.5
205.08633	22494.2
205.10109	53461.7
207.06532	5390.5
207.08041	13055.9
207.1017	39397.7
207.11676	64485.9
207.13757	4515.9
208.12018	11486.4
209.08087	109954.0
209.09596	40348.0
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210.08432	12863.4
210.13649	5647.2
211.07516	16029.6
211.09663	15859.1
211.11166	26539.0
211.14798	81897.8
212.15137	7054.4
213.09108	30738.5
213.12737	13359.9
213.15372	6431.3
213.16364	56468.1
214.0946	5036.0
214.16685	4551.4
215.07045	8112.2
215.10663	16304.5
215.14313	12747.2
215.17975	8917.9
217.08597	32929.8
217.10127	24456.9
217.12267	10573.6
217.15898	6316.3
219.10132	25874.6
219.11674	55521.8
220.12022	8518.3
221.08069	5953.7
221.09615	27787.0
221.13261	59451.9
222.09964	4773.3
222.13533	6445.1
223.07524	18086.3
223.09666	20540.0
223.11172	33527.4
223.14801	41606.2
224.11592	5131.8
224.15111	8456.5
225.09088	31552.2
225.11212	8283.5
225.12769	22773.4
225.16379	55421.2
226.0947	8861.9
226.13077	6641.9
227.07109	5053.3
227.09134	12484.6
227.10687	38068.8
227.14333	16580.2
227.1795	85356.4
228.18347	9429.1
229.08565	10188.0
229.10199	5549.2
229.12231	20721.3
229.15865	9495.5
231.10287	23328.4
231.11661	36514.2
231.13795	7236.5
233.08086	15067.2
233.0961	14776.4
233.11737	8610.6
233.13266	35355.8
234.13474	7330.8
235.07576	11413.4
235.09647	244382.1
235.11131	32923.2
235.14847	40232.5
236.09946	28578.7
237.09091	24069.9
237.11214	17380.1
237.12735	25592.8
237.1638	61576.8
238.11526	6962.9
238.13008	4709.2
238.16731	9200.8
239.08987	4652.4
239.10686	31484.1
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239.17947	29964.5
240.10999	5518.4
241.08534	10601.0
241.12228	77413.0
241.15843	12260.6
241.19495	50470.8
242.12541	9678.0
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243.13818	12383.8
243.17372	5544.3
244.10605	7344.4
244.12148	5773.5
245.09702	5836.1
245.11745	14349.5
245.13246	33532.0
245.15402	5343.9
246.13599	5499.6
247.09816	6159.3
247.11168	34809.3
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249.09132	18119.4
249.11215	23019.5
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249.16371	25581.6
250.1306	11505.9
250.1684	8337.0
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252.11021	7885.8
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253.12172	27331.9
253.1586	9759.2
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255.10165	13472.5
255.1158	8929.5
255.13815	11105.0
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256.12305	4870.1
256.17725	8297.0
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257.15341	7683.3
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258.12073	4534.5
259.09653	66007.7
259.11166	12672.4
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261.11212	42271.3
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262.11612	4356.8
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273.11209	21203.1
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273.16324	20512.7
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275.09128	24591.3
275.10648	14876.5
275.12766	20278.3
275.14325	11643.9
275.17926	30428.1
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277.12244	30539.4
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279.13834	23101.5
279.17395	38185.3
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280.17749	10790.2
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283.11169	5001.6
283.13287	26073.3
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285.11218	11045.9
285.12787	17798.2
285.14856	8460.6
285.16345	14524.6
287.09167	18903.1
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287.11115	5223.4
287.1279	53390.4
287.14301	10047.6
287.17883	27870.1
288.09479	5805.6
288.13086	5928.8
289.10889	4268.7
289.12195	20212.5
289.14291	12914.2
289.15738	25197.5
289.19406	20880.3
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291.17496	10556.5
291.21027	24692.0
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293.10172	24674.0
293.11734	18363.9
293.15289	21325.6
293.18951	39628.6
294.19336	7040.5
295.11688	6547.2
295.13269	24773.1
295.14749	4991.7
295.16916	15407.8
295.20544	36345.1
296.13647	6768.6
297.11191	12767.0
297.1322	23699.5
297.14902	13207.9
297.16656	8426.8
297.18475	103162.4
298.1886	14654.2
299.12756	33968.2
299.14285	12941.5
299.16473	4998.6
299.17981	13395.2
300.13116	4309.5
301.10666	6341.6
301.12204	14037.2
301.1431	18609.6
301.15851	11497.4
301.19507	32669.4
302.1983	8122.1
303.08582	7220.4
303.12213	9860.5
303.13818	23438.1
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303.21054	16287.5
305.10193	77953.1
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305.15317	20376.6
305.1897	57131.8
305.22696	6813.1
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306.19342	8601.3
306.23215	5046.9
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307.16916	57021.2
307.20529	11506.2
308.17215	8231.0
309.11151	9185.5
309.12946	7180.3
309.14807	72499.3
309.1644	6752.6
309.18475	11650.3
309.22086	7168.8
310.15179	10877.7
310.18887	4850.6
311.11188	10914.1
311.12793	10241.3
311.14484	6987.1
311.16425	11844.3
311.18176	5390.8
311.20029	120542.7
312.20377	21730.9
313.14331	29911.6
313.15881	6644.0
313.17807	4746.0
313.19418	9724.5
314.14639	5151.4
314.20111	4511.5
315.12225	11339.6
315.13849	17401.3
315.15689	7228.1
315.17444	12125.4
315.19318	5057.6
315.21042	13970.4
317.11908	6006.4
317.13739	7502.6
317.15439	18995.3
317.19006	16666.4
317.2262	8439.2
318.15747	5313.3
319.13315	21602.1
319.16895	14015.1
319.20547	66127.5
320.20892	11651.1
321.09604	9312.0
321.14841	15348.9
321.16534	4413.4
321.18448	55920.6
321.22162	37655.2
322.09879	6519.8
322.18848	14264.0
323.11246	62039.5
323.12842	15292.9
323.16351	13921.3
323.18115	7422.2
323.20013	39792.2
324.203	8504.3
325.14227	7673.0
325.16113	5543.8
325.1799	14581.6
327.13937	10641.8
327.15866	151309.6
327.17386	9648.7
328.1618	25306.9
329.11975	4576.9
329.13742	9535.7
329.15588	18160.8
329.17349	7761.4
329.19067	13782.6
330.15671	5235.3
331.13391	7587.2
331.16959	13816.3
331.20572	9511.0
333.11188	11815.8
333.14844	12908.9
333.18536	24857.9
333.22137	15022.3
335.12769	6371.7
335.16403	11327.1
335.20129	18121.1
335.23697	11192.6
337.14377	15647.6
337.18042	10754.0
337.21564	39067.5
339.1402	5765.7
339.15872	8926.3
339.1933	26769.8
339.20941	6352.5
339.21338	7175.2
339.23157	10861.8
341.13776	8307.0
341.15555	8568.8
341.19089	8861.3
341.22659	8464.1
343.16949	13690.5
343.20618	11985.7
345.13098	7938.8
345.15121	20360.8
345.18433	22615.6
345.22232	6603.4
347.12845	23985.3
347.16446	16107.8
347.20032	63198.3
348.20328	10005.1
349.14395	6678.8
349.17929	24063.3
349.21637	15631.4
350.14612	5351.6
351.15906	11443.5
351.19504	18717.0
353.13666	8891.5
353.15518	9253.8
353.17432	9268.9
353.20975	5709.6
355.15344	13379.9
355.17133	9406.9
355.20639	7627.5
357.14932	9247.5
357.16791	5954.5
357.22198	15345.7
359.14685	7728.1
359.16541	8130.6
359.20047	8106.7
359.23608	6602.4
361.14429	10035.3
361.17963	10123.0
361.21579	36221.2
363.15924	13268.9
363.19418	25507.2
363.23221	10795.5
364.23593	4532.9
365.13809	16469.5
365.17435	17623.6
365.21082	181348.0
366.21463	43696.7
367.15277	7105.8
367.17175	6582.2
367.19022	11100.9
367.22678	14634.1
368.19281	6819.8
369.15048	5627.5
369.18552	7165.4
369.20599	15275.7
371.16437	15562.5
371.19974	8218.2
371.23627	9288.9
372.16959	4696.4
373.14438	7978.1
373.16312	8552.1
373.18292	8220.5
373.21582	10888.4
373.25375	5086.0
375.14236	5163.0
375.19498	11474.0
375.23294	7537.9
377.13849	5614.7
377.211	10361.5
379.15329	7241.6
379.18994	10003.6
379.22617	88382.2
380.22955	18291.5
381.16913	9808.9
381.20444	8848.0
381.24173	7686.1
383.14771	24728.9
383.22141	357897.6
384.22443	72170.7
385.21695	14487.8
386.7453	4865.7
387.15915	12253.5
387.19589	8931.9
387.23288	7343.8
387.26785	5029.8
391.15421	9127.5
391.19089	9413.6
391.22745	16722.7
392.15686	5569.2
392.23163	4960.3
393.15405	7333.3
393.18484	12663.1
395.20184	8696.7
397.23663	183929.5
398.23984	44258.6
399.15781	9469.2
399.23303	19720.5
400.23645	5547.6
401.15817	26416.9
401.21017	8172.0
403.22644	29898.9
404.2305	5469.2
405.1713	8112.4
405.20642	10570.3
405.24155	7737.4
409.16357	11091.9
409.237	11875.5
411.19528	11621.8
413.20987	7046.4
415.17206	5585.7
415.26187	9331.2
417.17053	8341.2
417.24167	28857.4
418.24438	7930.2
419.16852	21712.4
419.22195	8329.6
419.25607	6304.9
421.23611	46851.4
422.2402	13409.8
423.1803	9673.3
423.25266	6831.9
425.24667	9871.1
427.17401	8099.9
427.22623	11730.7
429.20743	9789.2
429.23987	6491.4
431.22079	5732.3
435.18082	8164.4
435.25253	37071.3
436.25729	8259.0
437.19476	5063.7
439.19226	25689.6
439.26569	7251.8
441.24203	10429.6
441.27774	8280.1
443.22699	4915.2
443.25818	21785.4
443.29016	5104.3
444.26279	5949.1
445.23798	10260.3
447.25183	4745.2
449.19516	5464.6
449.24951	23393.2
451.26297	12490.1
453.24011	6147.5
457.20206	24742.4
457.27356	18408.2
458.20627	6085.3
459.25305	13407.2
461.19781	6116.9
461.26877	38522.9
462.27258	8208.4
463.26187	12778.2
465.27789	8027.1
467.25836	39099.2
468.26208	15307.6
469.23593	13669.0
469.2728	25866.7
470.24185	5177.1
470.27634	9033.4
471.25201	10570.4
475.21149	37938.6
475.28415	28204.3
476.2153	13848.0
477.2373	22594.0
477.27066	5641.1
478.24283	5894.6
479.20984	5618.1
479.27988	30672.7
481.27399	16247.7
482.27689	6551.7
483.28818	21512.7
484.29327	7917.0
485.26834	33555.5
486.27057	10227.7
487.2493	5624.8
487.28317	56391.5
488.28735	17627.4
489.26013	9515.3
491.25638	10214.8
493.22177	47570.6
493.29596	18322.9
494.22513	11909.1
494.29837	11099.2
495.2522	80055.0
496.25522	29081.0
497.21497	5375.1
497.25687	5220.3
497.29153	8836.9
499.28452	15599.4
500.28763	6098.1
501.26547	5377.7
501.29968	38110.0
502.30283	10084.1
503.2778	23639.6
504.28308	9008.8
505.26028	7164.2
505.29465	57656.4
506.29852	14787.8
509.26831	56017.3
510.27097	16451.1
511.23172	36771.6
511.26852	5769.6
511.30539	5617.4
512.23615	13586.7
513.26331	139169.1
514.26642	45568.3
515.27032	6319.5
517.29614	8958.3
519.30994	48709.8
520.31445	12581.4
523.3056	29855.2
524.30719	9375.8
527.2796	83974.9
528.28241	33895.5
529.24384	6811.0
531.2738	282933.4
532.27692	94943.2
533.28259	9388.5
537.3219	19899.6
541.3158	13451.2
545.28949	211189.6
546.29266	72804.8
547.2981	7441.3
549.28436	513335.5
550.28778	147958.2
551.29523	19267.5
563.30005	384133.8
564.30359	120363.9
565.30682	14762.7
567.29498	374967.8
568.29834	121011.5
569.30267	17080.8
574.25031	6034.6
581.31067	255240.0
582.31421	71335.0
583.31934	9313.6
585.3056	130270.1
586.30853	40060.8
587.31244	7176.5
599.32129	91764.8
600.32416	23512.0
603.31787	25882.8
604.3219	6029.5
628.51666	4649.5
668.3797	7120.3
682.39661	7696.5
686.38983	10694.9
700.40546	9434.6
712.36719	8508.0
730.37872	17085.3
731.38043	5623.8
744.39355	10254.5
745.40039	5667.1
748.39001	148828.0
749.3927	65876.2
750.39685	6522.4
762.40582	77530.5
763.40955	27393.1
772.42731	4851.3
773.43481	9377.0
786.03558	4638.5
973.44568	5352.3
1105.96106	5690.1
1175.3363	4531.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YG
PEPMASS=773.414162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 346.1452) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YG
SCANS=4341
ADDUCT=[M+H]+
EXACTMASS=772.406862166241
FORMULA=N/A
SPLASH=splash10-00di-0942031300-8844f9a23753dffc8875
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.96982	2015.3
105.03354	2479.0
105.06994	19491.3
107.04903	7602.8
107.0854	14175.4
109.06474	24270.9
109.10108	16224.9
110.0677	2636.7
111.04403	2865.1
111.08031	2788.1
113.02319	4944.4
113.05962	5153.3
115.03899	2245.7
115.05412	3708.1
117.06992	23169.7
119.08553	21749.9
121.06456	10936.3
121.10107	13692.0
123.04395	13912.6
123.0802	5990.8
123.11665	7963.4
124.67424	1780.4
125.05992	2549.9
128.06163	1995.0
128.07059	7061.0
128.25978	1739.1
129.06978	21618.8
131.08191	1744.5
131.08551	18586.0
133.06465	7575.7
133.10106	13909.6
135.08032	3411.2
135.11682	12907.1
137.05951	6641.3
139.03888	77842.8
139.07529	2287.7
140.04192	5493.0
141.05446	15604.8
141.06958	7653.3
143.08551	17612.6
145.00218	1895.0
145.06474	3626.1
145.10135	13122.0
146.08107	61459.3
146.21182	1894.4
147.08006	12390.7
147.1171	11678.6
149.05966	10805.8
149.13234	7495.9
151.07521	4352.4
153.07016	2017.7
155.06996	8785.0
155.08543	13918.5
157.10124	12471.9
158.10454	2204.6
159.08041	5259.6
159.11699	9659.8
161.05972	4922.7
161.09598	3708.7
161.13234	13295.5
163.07532	14454.1
163.1481	3437.2
164.0916	20373.2
165.05443	15214.5
165.06992	2356.7
165.09087	12039.9
167.07016	45720.6
167.08545	11633.0
168.0731	3065.0
169.10106	12313.3
171.08008	6514.5
171.11676	14043.4
172.12006	2370.5
173.09604	3069.0
173.13254	9663.0
174.11232	16748.7
175.0753	2933.8
175.14813	10024.3
177.05429	4339.8
177.09061	3458.3
179.08556	7636.3
181.08545	5144.7
181.10115	13379.4
183.06516	10057.7
183.08018	6405.6
183.10146	7882.4
183.11674	9455.1
185.08081	16910.5
185.09595	5563.9
185.13225	7008.8
186.07364	1974.8
187.07547	3564.6
187.11172	2151.5
187.14784	15001.0
189.09114	4629.3
189.16422	3149.8
191.06998	6141.1
191.08495	2360.8
191.10603	3076.9
195.11662	7672.4
197.09639	3954.9
197.13239	7838.9
199.07541	2833.8
199.11142	5184.7
199.14786	8590.0
201.09111	5241.1
201.12689	3578.1
201.16386	16202.5
205.08556	2586.6
205.10086	8184.2
207.10159	5412.5
207.11655	7345.8
208.12038	2670.0
209.08084	13670.6
209.13254	6146.0
210.08456	2553.3
211.07535	2848.7
211.09628	3391.2
211.11226	3726.2
211.14815	8480.9
213.09079	4284.1
213.12752	2901.8
213.16377	6797.1
215.10654	4233.3
217.08574	2806.7
217.10178	3015.5
219.10188	2180.5
219.11678	5486.6
221.13242	7746.2
223.0959	2528.1
223.11198	5011.3
223.1478	3642.6
225.07372	6897.7
225.09081	3729.1
225.1272	3646.9
225.16353	9182.3
227.14241	3110.1
227.17932	11146.1
229.12221	2217.9
231.10107	2920.1
231.11728	4757.6
233.08072	7669.8
233.13239	6090.9
235.09631	20810.5
235.10831	3367.6
235.1104	2954.4
235.14796	5440.1
236.09929	2444.0
237.12706	4333.9
237.16368	6616.8
239.10764	2368.4
239.17841	2791.8
241.12233	9946.0
241.19525	13566.5
243.10184	2284.0
245.1331	4571.1
247.09618	2334.9
247.11209	2079.0
247.14787	4550.3
249.11205	1922.9
249.12718	4223.6
249.16374	3162.6
251.09135	4921.3
251.10674	4959.8
251.14255	2623.7
251.17961	7376.8
253.1071	25871.9
253.15883	2228.7
253.19522	6323.7
254.11008	3040.9
255.13771	3254.8
257.08075	3018.2
259.09656	5370.5
259.14755	2442.4
261.11185	5279.9
261.16379	3112.0
263.10721	2410.1
263.12827	2121.2
263.14288	6250.2
263.17911	4012.7
265.12271	2218.1
265.15845	2481.6
267.13791	4105.3
267.17416	2634.7
269.116	2847.6
269.18967	17400.3
271.20578	4733.4
273.11234	2440.6
273.12741	2663.1
273.16397	2388.2
275.09152	7961.8
275.1055	4574.2
275.12836	2281.9
275.14258	2006.3
275.17917	3972.2
277.12195	2500.3
277.15909	2183.9
277.19489	6493.4
279.12241	4333.2
279.13705	2268.7
281.13467	2947.7
281.19012	2409.9
283.11554	3045.2
283.13254	2871.0
287.09186	3152.9
287.12753	3329.3
287.14191	2435.0
289.19485	3545.8
291.1376	3258.3
291.1738	3419.6
291.21082	6123.5
293.10162	4794.4
293.11624	2632.8
293.18979	7290.2
295.13248	1977.5
295.20569	4669.2
297.13327	2080.4
297.18512	7580.8
299.12793	2629.2
299.14432	2231.3
299.17996	2102.7
301.19431	4483.0
303.13763	3876.2
303.17426	5561.9
303.21082	3896.3
304.17892	1944.0
305.10217	4083.5
305.15482	2912.2
305.19061	4654.7
307.13214	2689.8
307.16934	4785.1
309.14807	4677.1
309.18494	2758.8
311.11026	11361.4
311.20032	16863.6
312.20297	2206.3
313.14432	2592.5
317.15329	2357.2
317.22711	4066.6
319.16983	2397.1
319.20593	7438.3
321.18472	5265.5
321.22141	3549.6
323.11237	5935.7
323.2002	3515.2
325.14255	2896.1
327.1221	2339.3
327.15869	13771.1
333.18484	3245.3
333.22165	3408.7
335.19989	3517.0
339.19504	4446.6
341.13712	2861.1
343.1698	2846.2
347.20059	4971.0
348.20508	2515.3
349.25064	2081.0
351.15765	2791.6
361.21582	5308.7
363.23096	3191.3
365.21048	11284.1
365.24667	5073.3
367.20663	2635.1
367.26144	2625.9
369.15131	10986.0
375.15988	2302.1
379.22607	9846.0
383.22079	19565.8
384.22501	6506.8
391.22574	4012.3
393.49591	2367.5
397.23682	17743.0
398.24081	4388.9
401.15839	2748.1
409.23618	2285.8
413.17618	2404.5
417.24152	3046.5
421.23798	2922.8
435.2525	4192.8
445.23468	2791.0
463.24677	2112.0
475.21109	4379.2
479.24194	2257.4
479.27744	3044.5
481.27271	4151.9
485.26712	2381.2
487.28366	4496.0
493.22134	3396.2
493.29242	2409.2
495.25241	4764.4
496.25772	2725.0
501.3002	3001.7
505.29337	2483.0
509.26736	6827.1
511.23203	4342.0
513.26379	7487.0
515.31488	6645.1
519.30859	2820.5
520.31104	2186.7
523.30273	4419.0
524.30756	3470.6
525.26465	3831.6
527.27716	10111.0
528.2818	2665.1
531.27454	17125.8
531.30737	4327.7
532.27686	5403.8
533.32709	15561.2
534.32745	4938.1
536.30701	2340.3
543.27484	5823.1
545.28796	19574.8
546.29327	8458.3
549.28424	31628.9
549.32153	16252.7
550.28693	11221.8
550.32471	6416.2
551.29791	4107.7
551.33417	9403.1
552.29938	2749.0
552.33972	3262.6
561.28467	7612.4
562.28809	3791.7
563.30005	38695.2
564.3028	10549.2
567.29468	25370.7
567.3324	6842.8
568.29773	6068.4
568.3374	2307.1
579.29718	11008.6
580.2995	4883.3
581.31097	29133.6
582.31372	8686.6
585.30493	7229.9
586.30853	2647.7
591.32715	7213.5
592.3316	3191.1
593.34442	8370.2
594.34802	3532.5
597.30444	3894.3
599.32233	4927.7
609.28851	3344.3
609.33948	63998.5
610.34338	44473.2
611.35498	33258.1
612.35938	19286.9
686.85742	2525.7
694.37811	3295.3
695.37781	4716.1
726.69031	2309.2
732.43292	3596.4
733.43512	2230.1
748.38751	10272.7
749.39124	3754.8
754.41211	5552.0
755.41742	6002.1
762.40472	5455.5
763.41248	2880.8
772.42377	166194.9
773.4267	180763.9
774.43213	30391.7
829.32965	3171.7
845.05414	2269.2
1238.31152	2163.1
1261.16748	2510.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YH
PEPMASS=773.560354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=43.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 346.2914) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YH
SCANS=4342
ADDUCT=[M+H]+
EXACTMASS=772.5530537
FORMULA=N/A
SPLASH=splash10-00b9-0356542900-ee58d3991d424fb4e14a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Bruker
INSTRUMENT_MODEL=maXis impact
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1177.55225	108.0
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1284.65686	68.0
1312.84924	20.0
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1371.62402	20.0
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1376.22229	20.0
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1453.9552	20.0
1462.28296	20.0
1473.724	20.0
1517.04395	20.0
1526.13269	40.0
1526.91992	160.0
1527.88843	116.0
1530.42285	32.0
1534.15833	20.0
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1588.31079	20.0
1631.36792	20.0
1634.25183	20.0
1654.76172	20.0
1695.35461	20.0
1724.04346	20.0
1735.29639	20.0
1805.90588	20.0
1814.96545	20.0
1823.51294	36.0
1827.74316	136.0
1832.28467	20.0
1846.64343	20.0
1854.05786	20.0
1912.65564	40.0
1915.09961	96.0
1927.66577	20.0
1961.75208	20.0
1981.51709	20.0
1982.28699	20.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YI
PEPMASS=778.400792
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 351.1318); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YI
SCANS=4343
ADDUCT=[M+H]+
EXACTMASS=777.3934922403851
FORMULA=N/A
SPLASH=splash10-032c-0972110000-5adca2c095267f874d75
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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106.07319	27292.4
107.04908	140236.4
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113.02335	74097.2
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114.19147	13046.0
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115.05426	41832.1
117.06987	308630.0
118.07351	12366.1
119.04912	46858.6
119.08555	193929.6
121.06483	141224.7
121.10113	183207.3
123.04401	924597.9
123.08044	15458.5
123.11678	181097.9
124.04742	39083.5
125.02357	13178.8
125.05965	37883.1
127.03892	42290.3
128.062	35913.7
129.05437	12815.0
129.06984	353148.1
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131.04907	98083.6
131.08554	247937.0
131.09297	13068.6
133.06477	123710.3
133.10114	120814.5
135.04401	100683.2
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135.11673	114973.7
137.05974	83303.4
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139.03889	39411.5
139.07516	53914.9
141.05458	555427.4
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142.05791	18593.9
143.04919	14445.3
143.08554	248485.1
145.06477	108011.3
145.1012	157921.2
146.0679	15957.4
146.08115	43380.9
147.04398	280012.9
147.04944	19480.6
147.08031	127456.0
147.11676	239084.7
147.12224	22269.9
148.04733	14340.2
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149.05965	142333.2
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150.13577	12445.2
151.03903	143230.0
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153.0545	69894.2
153.06975	59103.7
153.09096	47746.9
155.07043	91447.6
155.08546	409222.8
156.08881	21525.0
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159.0441	25672.3
159.06514	143429.7
159.08035	80018.3
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161.05962	105131.2
161.09592	39347.3
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162.13567	21817.3
163.03877	43244.0
163.07526	211951.2
163.11156	22461.7
163.14799	44412.1
164.07837	22056.7
165.05464	452664.7
165.06992	47783.6
165.09123	13267.5
166.05769	19901.5
166.07784	39151.0
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167.08557	170540.8
168.08861	14663.4
169.04959	168461.7
169.06473	16986.2
169.10118	266625.8
170.10408	21421.2
171.08038	113374.1
171.11681	216658.5
171.25935	13030.9
172.1205	16268.5
173.05984	55127.5
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175.03894	47608.7
175.07562	72234.1
175.11211	11539.2
175.14813	119424.9
176.15126	12171.3
177.0546	24765.3
177.09084	42321.4
179.07022	74132.9
179.08557	111999.6
181.04939	41451.6
181.06458	32134.1
181.08582	201717.3
181.09377	25777.2
181.1012	334846.3
182.10434	25180.4
183.06522	330907.8
183.08026	93954.1
183.10172	15237.9
183.11671	141006.3
184.11974	11383.0
185.05972	68276.6
185.09612	73065.1
185.13235	105664.6
187.0752	72505.7
187.11176	37637.4
187.1481	140487.8
189.05464	39733.1
189.09097	42893.0
189.1273	22794.3
189.16409	11564.9
191.0703	219864.6
191.08537	49450.5
192.07399	14500.1
193.04984	38617.6
193.08611	35154.1
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197.05952	21749.2
197.08145	18140.4
197.09596	76510.2
197.13248	73753.5
198.09906	14965.4
198.13527	12755.4
199.07516	83493.2
199.09758	65663.9
199.11162	367081.5
199.14792	127407.4
200.11507	46129.3
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201.12717	48445.8
201.16356	103390.1
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203.10646	19119.9
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203.17975	11749.6
204.09315	13158.9
205.08611	171698.1
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207.10152	46433.7
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615.31665	82261.4
616.31879	17443.2
726.66138	19793.4
742.37634	13987.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YJ
PEPMASS=778.40227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 351.1333); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YJ
SCANS=4344
ADDUCT=[M+H]+
EXACTMASS=777.394970416652
FORMULA=N/A
SPLASH=splash10-02t9-0952110000-4a0c5df804dcd083641a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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129.07443	3321.4
130.07291	2903.4
131.04932	9216.2
131.08585	28798.5
132.05269	2012.6
133.06499	17252.4
133.10136	17529.7
135.04434	9827.4
135.08052	4801.8
135.11696	12211.7
137.06013	10611.6
137.09653	2379.2
139.03922	15174.2
139.07529	4938.2
141.05479	40296.9
141.07001	13284.6
143.08582	27847.5
145.06497	11215.4
145.10152	23163.1
146.08156	20743.3
147.04427	17873.5
147.0807	13491.8
147.11719	20140.2
149.06012	13386.2
149.13278	10482.6
151.03937	14902.6
151.0757	3887.9
153.05489	9339.8
153.07039	3885.9
155.07053	5873.3
155.08588	26741.3
156.08879	2866.0
157.06512	6178.8
157.10146	20378.1
159.0658	9597.5
159.0807	7418.3
159.11732	13535.8
161.05998	5987.6
161.09666	2709.3
161.1329	17109.9
163.03929	4362.0
163.07567	18145.6
163.11218	2961.6
163.14854	3376.9
165.05499	42008.6
165.09128	2686.7
167.0705	7615.6
167.08589	16273.4
169.05016	14504.2
169.06519	3821.8
169.10153	18613.3
171.06508	2128.3
171.08101	9358.1
171.11708	15207.9
173.06017	6244.6
173.09639	6325.0
173.13295	12600.8
174.11255	7185.8
175.07571	7854.8
175.14847	22440.1
177.05495	2116.0
179.07033	7095.7
179.08569	6197.9
181.04955	3131.0
181.06505	3442.6
181.0865	15444.7
181.10159	25433.0
183.06566	29959.2
183.08089	6248.7
183.10173	3232.3
183.11719	8017.6
185.06003	5196.6
185.09641	5692.6
185.13309	11172.7
187.07536	7938.6
187.11208	2875.6
187.14836	11333.0
189.05435	2849.9
189.09129	7921.9
189.12788	2722.3
189.16362	4617.8
191.07065	20819.8
191.10704	2064.5
193.08611	3362.5
193.10146	8357.9
195.08067	8458.3
195.11725	17448.1
197.06001	3883.0
197.08144	3769.2
197.09645	5798.6
197.13263	9123.3
199.07556	6057.0
199.0972	4686.7
199.11201	25657.8
199.14821	18633.5
201.09128	5658.1
201.12778	3019.5
201.16397	15855.3
203.07033	5487.8
203.10681	2981.8
203.14322	3236.9
205.08629	9135.5
205.10147	12446.5
207.06541	8044.3
207.0807	2007.1
207.10204	2220.9
207.11711	6365.0
209.08144	4874.2
209.09633	9189.8
209.1331	6854.9
211.07564	6184.7
211.11169	2966.2
211.14804	8261.1
213.09122	5726.1
213.12769	5296.7
213.164	6694.8
215.07039	7834.7
215.17999	4184.1
217.08652	7028.4
217.10187	2647.1
219.08154	2478.2
219.11685	7570.3
221.08122	7873.6
221.09677	2798.5
221.13232	2653.8
222.62184	2243.7
223.09702	7445.3
223.11235	11464.3
223.14853	3455.5
225.07616	7733.2
225.09114	9041.1
225.12733	4606.2
225.16403	21754.0
226.17082	3566.3
227.07089	2132.5
227.10709	3379.6
227.17992	13798.8
229.08638	3259.2
229.1237	2840.8
231.10237	2566.8
231.11699	6260.1
233.08136	43552.6
233.09602	5765.2
233.13286	3971.3
234.08447	4478.1
235.07532	4027.7
235.09636	3604.3
235.11183	4060.9
235.14903	3372.1
237.09143	4998.9
237.12723	6126.2
237.16376	4854.7
239.09166	3448.2
239.10675	6114.3
239.1431	4826.7
239.17972	4938.0
241.12276	31083.8
241.15919	3597.3
241.19571	10483.5
243.10201	5511.7
243.11705	3361.3
243.13794	3484.9
245.08092	3637.4
245.11853	2396.5
245.13329	4222.6
247.09773	2385.8
247.11198	7343.5
247.14827	2427.0
249.07651	1914.1
249.12782	5208.7
249.16426	3975.2
251.09174	26523.5
251.10666	10342.4
251.1443	3096.9
251.18011	22786.6
252.0955	2274.3
252.11012	2659.6
252.18347	4613.9
253.08566	2344.0
253.10716	5388.6
253.12199	3166.0
253.15799	2037.1
253.1958	4762.2
255.10269	3333.3
255.13835	2391.3
257.08151	20890.6
257.11789	4741.8
257.13144	2182.7
258.08484	3333.3
259.09796	4587.6
259.11182	4408.8
259.14987	2853.2
261.09204	3432.0
261.12781	5146.3
263.10669	6261.8
263.14417	2757.9
265.08365	2147.2
265.12329	5185.1
265.19556	3323.5
267.06607	2086.8
267.1741	4511.1
269.10226	12652.4
269.11783	5290.6
269.19052	63400.0
270.194	6680.8
271.1329	2372.1
271.14767	4321.0
271.20554	3677.4
273.11386	2340.9
273.12747	3131.9
275.09225	28085.5
275.10675	2316.9
275.12732	2127.7
275.14346	2662.6
275.17957	6650.1
276.09531	2555.2
277.10681	3310.8
277.1218	3020.5
277.15945	3082.9
277.19513	4424.2
279.10196	2753.2
279.17361	3191.4
283.09686	2322.7
283.13354	2888.4
285.07632	5673.1
285.11243	2791.0
287.09225	4215.2
287.12839	4322.6
287.1431	3108.6
289.10733	3333.1
289.12302	5625.2
289.15912	2767.5
289.19553	6043.0
291.10388	2588.8
291.1387	3910.6
291.17496	4404.6
291.21133	3887.0
293.10202	7265.5
293.11801	4833.2
293.19067	19219.6
295.13257	3544.7
295.2063	7272.4
297.11285	2745.2
299.14337	5426.6
301.12317	2608.1
301.19534	3207.8
303.08661	4338.5
303.13818	3595.6
303.17493	4763.8
303.21124	2809.7
305.10236	4076.6
305.15372	3837.8
305.19031	3570.0
307.13315	3275.4
309.14886	4784.7
309.18576	5561.2
311.12802	3902.8
311.2012	60105.3
312.20444	6167.6
313.1236	2663.5
313.14285	2888.5
315.13956	2685.7
317.15378	3254.0
319.13446	4435.0
319.17068	4029.8
319.20657	2645.3
321.09735	7848.7
321.1492	2861.7
321.18524	23415.2
325.10602	2234.4
325.14386	2679.3
325.18045	2731.6
327.12192	2207.6
327.15775	2832.3
327.19601	4156.9
329.19055	4948.1
331.20502	2795.7
333.1485	3577.1
335.20038	4722.5
337.14258	3294.3
337.21762	2538.9
339.15964	7973.7
339.19547	16796.8
341.15472	2577.4
345.186	3993.2
347.16376	3510.6
351.15964	3451.1
359.20145	2877.2
361.21735	3035.7
363.15988	5856.1
365.21283	2322.0
369.13483	2747.5
369.22165	5596.5
370.2262	2253.5
373.12881	3088.2
373.21637	4127.5
375.23383	3311.3
377.21173	3261.2
377.24728	3195.6
379.2272	5360.4
381.20499	4044.6
387.23315	3804.7
389.1402	3814.9
391.22711	6937.2
397.21664	8170.4
399.14478	3103.0
399.19757	2299.3
403.22781	7384.8
409.2381	17406.4
410.24185	2865.7
415.22739	10814.8
416.23175	2893.8
420.44888	2278.0
421.2381	20101.0
425.15839	2190.9
429.17651	2385.0
431.26053	2213.9
433.23785	16900.4
434.24231	3063.5
437.17719	3127.8
439.24884	10290.3
451.24911	6690.7
455.18634	6261.6
455.25949	2994.9
457.23758	4578.9
465.24277	2385.1
473.19537	4567.5
473.26959	8883.7
479.25882	3371.9
481.2764	2355.0
491.20627	4397.5
491.28061	8630.8
492.20895	1921.7
493.25958	2594.2
497.26776	4705.0
499.28424	7374.6
501.26443	3357.0
507.25369	5547.4
509.2175	5578.8
509.29041	3521.6
515.27863	5773.9
516.28418	2216.3
517.29535	6773.8
525.26447	22935.9
526.26831	4819.9
535.30573	7509.6
543.27484	36552.3
544.27869	6725.1
561.28577	58312.5
562.28882	11641.6
579.29645	58213.4
580.30145	13707.8
597.30579	17269.0
598.30835	4574.9
683.50958	2109.0
692.15814	2103.6
734.23584	2060.7
775.70276	2319.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YK
PEPMASS=780.375952
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 353.107) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YK
SCANS=4345
ADDUCT=[M+H]+
EXACTMASS=779.368651803947
FORMULA=N/A
SPLASH=splash10-00sa-0961100000-bf7ccdd01ee12fcd6d72
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.90845	2051.0
103.05414	5990.7
105.03355	7579.3
105.06998	67584.6
106.0733	4792.6
107.04923	45946.0
107.08566	51710.8
107.52564	2323.8
108.08083	4169.3
108.089	2514.3
109.02846	8159.3
109.06491	25717.1
109.10136	37224.7
110.10473	4891.1
111.04415	36975.3
111.08057	3010.4
112.03941	33195.7
113.02339	22853.1
113.05999	2851.6
115.03892	5676.1
115.05436	9914.1
116.06196	3525.4
117.06997	101377.0
118.07324	4550.5
119.04929	17993.4
119.08567	81288.0
120.08902	5800.1
121.02846	14581.8
121.06496	18371.3
121.10127	140514.1
122.10476	13822.5
122.10848	2422.9
123.00791	3521.6
123.04044	2752.1
123.04425	23627.0
123.08056	27501.1
123.11693	70190.7
124.03946	34431.1
124.07568	2813.4
124.08405	3970.1
124.12031	9683.4
125.0235	6837.9
125.04276	3745.8
125.05988	6850.2
126.09159	7321.3
127.03877	5472.3
127.07536	2620.7
128.06213	5763.0
128.0706	9400.4
129.05469	6635.4
129.06995	108696.0
130.07353	2654.5
130.07788	3942.5
131.04909	13631.5
131.08565	149089.8
132.06557	5613.9
132.08904	12113.3
132.0932	2573.1
132.97234	2205.8
133.06493	35782.2
133.06958	3947.4
133.10129	49190.4
134.06801	2988.8
134.10443	3681.7
134.54378	2317.4
135.04414	45590.3
135.08044	23021.3
135.11693	31295.4
136.04707	3068.9
136.07578	3407.0
136.08412	2355.6
136.11227	7825.5
136.12019	4455.0
137.05988	39228.5
137.09619	10115.2
137.13264	4743.1
138.01868	21934.8
138.05525	8580.4
139.03911	130754.2
139.07536	4592.7
139.11183	3997.5
140.04234	5723.8
141.05484	8112.6
141.07004	47198.1
142.0733	2922.0
142.07808	3389.0
143.08571	80014.3
144.08896	3447.8
145.0649	25054.8
145.10133	55241.4
146.08121	2954.8
146.10498	4216.0
147.0442	10852.0
147.0806	22661.6
147.11696	32299.2
148.11226	25985.0
149.02342	3150.2
149.05998	20063.3
149.0963	104847.3
149.11574	3903.9
149.13271	24815.2
150.05516	13743.9
150.09975	17279.8
151.03917	10439.0
151.07545	10952.2
151.11182	15029.8
152.07097	3324.3
153.05479	12499.3
153.06995	9945.1
154.07803	3179.4
155.0705	12389.4
155.08572	56844.9
156.0293	109808.2
156.06564	37499.2
157.0327	10579.6
157.04974	43335.7
157.06482	24066.2
157.10144	52385.6
158.08133	2374.5
159.04457	3764.0
159.08064	36484.3
159.11708	31257.6
160.08377	4211.1
160.11244	7855.4
161.05997	31175.5
161.0963	45156.1
161.13272	67894.2
162.05527	8450.4
162.06276	3223.2
162.09962	9821.0
162.13591	2566.9
163.03932	18323.5
163.07564	17226.0
163.11208	21470.9
163.14807	3066.0
164.03442	3376.1
164.07072	9296.6
164.10771	3870.8
164.11545	4054.1
165.05484	27094.3
165.07019	9219.1
165.12744	5668.1
166.05022	10659.4
166.07806	2827.3
166.12282	31867.8
167.03403	6942.9
167.0705	7582.6
167.08572	46941.4
167.12593	2692.1
168.0659	21936.6
168.08829	2707.4
169.06471	15122.2
169.10147	58097.7
170.1044	3420.7
171.08069	23852.5
171.11694	34894.6
172.08434	2469.0
172.09686	15816.3
173.06	13810.7
173.09633	38621.7
173.1328	34186.2
174.0764	32881.6
174.09148	7832.7
174.09885	4905.4
175.03915	4963.5
175.07521	20888.0
175.11221	16462.0
175.14835	20501.8
177.05486	6922.2
177.09125	5906.2
177.1274	4751.8
178.05005	58425.8
178.07784	3917.5
178.12251	2663.0
179.05324	4858.9
179.07051	15611.4
179.07846	3206.8
179.08553	25651.1
179.10696	15245.2
180.06557	6278.2
180.13861	3225.6
181.04985	23580.9
181.06429	3465.3
181.08513	3596.4
181.1013	46276.5
182.08107	7864.6
182.10475	3187.4
183.0658	3297.6
183.08055	35683.0
183.11708	35532.3
184.12012	3164.3
185.05971	8703.8
185.09618	20279.6
185.13269	30671.9
186.09911	3214.8
186.13618	3731.4
187.03847	2832.9
187.07556	21550.8
187.11198	13471.5
187.1483	36290.4
188.07079	5539.6
188.09183	5865.2
188.15218	4075.1
189.05458	10018.7
189.09125	16875.4
189.12738	5386.8
189.16391	7155.3
190.04962	4936.8
190.08678	3972.3
191.0703	6760.4
191.08565	8937.4
191.10683	8975.3
192.06583	16702.7
192.10228	4854.6
193.10117	30530.5
195.06573	3814.3
195.08046	15731.1
195.11702	33300.5
196.13322	5657.6
197.04443	4398.1
197.0601	6206.2
197.08095	10510.1
197.09619	27041.5
197.13231	26191.8
199.0605	5326.0
199.07539	17246.4
199.11215	15553.8
199.14828	113180.5
200.09184	29406.8
200.15114	5959.3
200.15654	6300.6
201.05469	5165.9
201.09099	18543.1
201.12761	10337.1
201.16393	71265.3
202.08662	16777.0
202.16754	5078.6
203.07059	10343.0
203.08578	7037.4
203.10674	5749.9
203.14328	4184.6
203.17993	3257.5
204.06564	36130.8
204.09352	2922.5
205.06915	6968.2
205.08609	5868.8
205.10118	19068.0
205.12236	4734.1
206.0815	6429.3
206.1176	2902.8
207.06548	32163.9
207.08115	7640.0
207.11685	21924.9
208.06058	2963.4
209.05937	2755.8
209.08073	6350.1
209.09627	22487.0
209.13264	16887.7
211.07549	11224.2
211.11194	22204.3
211.14842	16189.3
212.07033	4230.5
212.15608	2787.5
213.05458	3034.5
213.07617	14544.2
213.0912	12152.4
213.12782	9306.2
213.16414	22382.1
214.08661	3211.4
214.1671	3283.3
215.07037	14276.3
215.10675	14469.2
215.14342	12939.8
215.17978	33950.6
216.06607	13703.7
216.08699	3929.6
216.10239	6318.3
216.1834	3201.2
217.08681	13241.5
217.10176	8684.5
217.12302	3853.3
217.15907	5750.6
218.08189	16421.7
218.10243	58359.9
218.11812	4830.7
219.08122	5087.2
219.10161	4248.4
219.11702	15839.3
219.13832	4299.5
221.08083	11183.6
221.09624	15394.0
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223.06046	8448.9
223.07571	6839.4
223.09639	3015.3
223.11182	15162.5
223.14836	20687.6
224.11525	3056.5
225.07591	31774.3
225.09152	20513.5
225.1277	15928.3
225.16412	75203.5
226.0871	13734.9
226.16743	4898.5
227.07068	6344.0
227.09108	2647.3
227.10646	5477.9
227.14342	8764.7
227.1796	22963.0
228.1021	16139.6
228.18347	3424.8
229.08589	6855.0
229.09813	3881.0
229.12299	7232.3
230.08133	32099.8
231.06537	26313.3
231.08383	5282.3
231.117	13942.0
231.13882	2609.0
232.09674	6992.7
233.08109	29665.1
233.09622	7023.4
233.11731	3887.2
233.13283	12934.1
233.1539	9071.1
234.09732	11942.3
235.07524	4033.6
235.09708	13882.0
235.11176	10647.0
235.14824	9841.0
236.11308	21326.9
236.15584	2916.4
237.09113	12687.2
237.11719	3022.7
237.12753	14709.5
237.16399	11969.1
238.08624	5398.0
239.09264	16378.0
239.10576	13387.5
239.14377	18237.3
239.1796	19543.3
240.10225	8998.4
241.0703	2588.5
241.08591	8283.2
241.0975	4074.3
241.1221	7157.2
241.15878	10009.8
241.19513	9820.2
242.08156	25314.6
243.06635	5041.1
243.08597	13542.4
243.10158	5639.0
243.11705	4039.0
243.13878	13012.3
243.17465	65843.5
244.09717	32549.6
244.14137	2973.9
244.17795	8198.3
245.0818	3410.4
245.09822	3612.1
245.11693	3494.2
245.133	2779.6
245.19011	5661.5
246.11232	3503.0
247.06041	8835.8
247.09877	2935.7
247.11148	12560.6
247.14832	9898.8
249.0759	19970.5
249.09151	6969.5
249.12756	20943.3
249.16412	36767.5
250.13191	6859.4
250.16934	2826.4
250.9427	2941.2
251.09161	33916.8
251.10666	7487.0
251.14349	7933.2
251.17996	33282.5
252.0956	3276.9
252.18248	6353.5
253.08601	8608.5
253.12222	8797.0
253.15897	8677.4
253.19519	5593.4
254.08151	39635.5
254.13914	7045.6
255.08524	10822.9
255.10236	7053.2
255.11609	2903.7
255.13832	6585.1
255.17458	4468.9
256.09729	24627.5
257.0997	5849.4
257.11737	3632.9
257.13306	3636.0
257.15344	6585.4
257.19028	6514.8
259.06021	10774.8
259.07483	3426.7
259.09756	3883.4
259.11163	6572.6
259.14841	5068.2
260.09244	3633.7
260.16479	5416.0
261.07632	6789.7
261.09189	6246.9
261.12683	5336.1
261.14883	13415.3
261.16443	10348.1
263.0929	3388.6
263.10681	8583.4
263.14401	7023.5
263.17975	15441.2
265.07077	7530.0
265.08646	4016.0
265.12262	7476.6
265.15927	10388.9
265.19565	23568.0
266.08109	4774.8
266.19952	3972.1
267.0878	4126.5
267.10162	5799.4
267.13834	15037.2
267.17471	43835.2
267.21039	5571.1
268.09698	27536.7
268.142	3293.6
268.17847	3891.0
269.08075	3817.9
269.10117	9132.8
269.11652	2650.2
269.13205	3398.9
269.15417	4696.9
269.19009	24391.8
270.0755	2883.3
270.11166	3382.1
271.09662	6218.2
271.11099	4289.1
272.06363	2704.4
272.09204	29202.7
272.16373	4845.3
273.07587	5083.6
273.09387	6111.4
273.12677	6956.5
273.16589	5892.9
274.10754	8710.1
275.10742	9777.2
275.14331	8877.5
275.17966	14220.6
276.14658	3751.8
276.15961	5282.6
276.1835	3773.5
277.07117	57883.1
277.12369	4038.1
277.15936	20585.0
277.19495	6549.1
278.07263	2709.6
278.17496	4047.7
279.08566	3623.3
279.13815	5397.7
279.17502	17194.4
279.21085	3322.4
280.17838	3369.1
281.11755	4201.9
281.13525	2598.4
281.15314	6537.6
281.1907	5764.2
283.13333	4684.2
283.14792	2767.3
283.16949	9918.7
283.20575	3663.2
284.09198	7391.3
285.12759	3151.8
285.14923	7298.4
285.18515	117538.9
286.10724	14209.4
286.15219	3432.5
286.18872	12734.5
287.10822	4719.3
287.14362	7346.9
287.1799	4091.8
289.07135	3229.0
289.10721	4359.2
289.12299	7410.9
289.1597	3646.9
289.19495	16561.2
290.10226	11917.0
290.19922	3390.6
291.08688	4201.4
291.1026	6456.1
291.13821	4020.0
291.1745	22276.3
291.2113	6749.8
292.11853	3826.5
292.1553	4118.6
293.11746	6327.2
293.15466	10345.0
293.19	37964.4
294.17047	8250.6
294.19446	4118.3
295.08163	31813.6
295.16956	48588.6
296.09229	16188.7
296.1727	8934.5
297.0954	5169.7
297.11154	3970.0
297.12769	3218.6
297.18524	7762.9
299.09213	4426.1
299.14481	3500.2
299.17978	5522.9
299.20078	8580.9
300.16074	4015.1
300.18509	3240.0
301.1597	5171.6
301.17932	2656.1
301.19519	4885.4
303.1228	4270.0
303.13876	4503.5
303.17517	6594.9
304.15436	39683.2
305.10208	3641.6
305.1561	18474.8
305.19019	7096.0
306.11267	8361.8
307.11639	5078.3
307.13281	3392.1
307.16962	3747.8
307.20596	13911.4
308.12805	13258.4
309.11353	3650.7
309.13116	5041.1
309.14795	3284.9
309.185	15142.3
309.22141	5242.9
311.1441	3060.0
311.16418	4796.5
311.1842	3361.6
311.20041	17497.5
312.20569	3077.5
313.09116	3668.4
313.16309	3103.4
313.18005	13858.6
313.19598	6605.4
314.10236	8504.7
314.18347	2985.7
315.10464	3960.5
315.13757	3743.5
315.21155	4772.2
316.13452	3022.3
316.15524	5262.7
317.11755	4349.6
317.15558	4680.0
317.19022	11125.2
318.17065	7884.5
319.13333	2826.8
319.16983	16623.4
319.20508	5180.4
320.17337	3354.1
321.18555	10774.6
322.14612	4506.3
322.16507	62151.2
323.16809	19169.8
323.2002	5778.6
324.12271	12359.4
325.12637	8325.2
325.16052	3340.5
325.18008	2942.6
325.21649	6179.8
326.13934	8252.7
327.17511	3983.4
327.19431	3464.0
329.15497	5130.8
330.14847	3697.3
331.18933	3451.8
331.20645	3993.4
332.11258	4681.4
333.18463	7517.6
333.22159	3915.6
334.16565	4575.5
335.16656	3509.0
335.20074	28308.9
336.20444	4674.5
337.10803	3130.5
337.17908	7065.1
337.21609	9455.5
339.13977	2913.2
339.17654	4319.7
339.19595	5967.2
339.56174	3108.4
342.13388	4307.9
343.20584	4634.1
345.15045	4765.9
345.18503	7066.1
346.14627	3239.6
347.16528	3202.3
347.20151	2741.3
348.15875	3329.2
351.1954	10997.0
353.17612	3239.1
353.21155	25341.2
354.21405	3796.3
355.11826	11214.2
355.18906	4252.5
357.20596	5408.8
359.2012	7303.3
360.16043	5056.8
361.18112	5335.5
361.2157	7705.1
363.19543	13756.4
364.15518	3558.1
369.20636	13301.1
370.18118	5225.9
370.21063	3463.5
371.22229	9894.0
372.16	3414.8
373.1286	7529.8
376.15488	9738.0
377.17612	3089.7
377.21149	7191.0
379.22708	4570.5
380.16446	3547.4
381.20517	19857.5
382.16666	4112.7
385.2164	4939.6
386.17474	3350.9
387.19595	3905.1
387.21701	18526.8
388.19144	5136.3
389.21121	7304.9
390.17029	3226.6
391.13855	2770.6
395.22147	11074.7
397.20169	3666.1
397.23712	5956.2
398.1756	30666.7
399.17804	12002.7
399.21448	4909.6
399.23532	3700.0
401.21182	3288.3
401.24744	2863.7
403.2265	5264.6
404.18643	5749.2
405.16714	2964.5
405.20908	5310.1
406.20203	2823.8
407.2215	3095.0
409.21698	8179.9
415.20148	2972.5
416.18567	30674.7
416.20901	3205.3
417.18927	18325.3
421.23749	24286.8
422.24048	5154.0
426.26547	2838.7
427.22678	16738.1
428.22946	4529.0
429.24301	7720.9
431.22195	3588.9
433.21341	12807.4
434.19458	25352.6
435.19983	10896.5
437.21085	7853.7
439.24744	17005.3
441.19061	6411.7
444.27521	7456.7
445.23715	12796.0
445.27753	6583.1
446.24051	5578.2
447.21902	2533.8
447.25372	12611.5
447.34756	3664.8
448.25726	3105.7
451.22314	19453.1
452.20663	12443.7
452.2319	4462.5
453.20972	9564.0
455.22269	21161.7
456.22623	4853.6
463.24869	13613.0
465.23117	4011.9
465.26367	23737.4
466.26749	3196.1
469.23355	27253.2
470.23575	12960.3
473.2326	42299.0
474.23608	7937.3
483.27426	11135.8
485.30194	2489.4
491.24335	59306.5
492.24667	8809.4
509.25403	76347.5
510.25681	17212.6
527.26392	71002.4
528.26703	14409.9
545.27417	15501.8
546.27832	5115.9
589.25397	12037.3
590.25903	7298.4
607.26514	10617.7
608.26801	8234.0
617.41376	3228.2
687.03687	2795.5
712.36334	3267.3
729.37311	3555.3
730.37579	3862.8
744.16107	3460.0
747.38434	10752.8
748.3866	9556.2
774.82855	2684.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YL
PEPMASS=780.379411
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 353.1104) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YL
SCANS=4346
ADDUCT=[M+H]+
EXACTMASS=779.372110907937
FORMULA=N/A
SPLASH=splash10-002r-0971100000-435f8f5ca83752d9ff0a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05427	21041.9
104.02557	5640.8
104.22279	5485.0
105.03352	25875.9
105.06998	213993.5
105.76633	5144.3
106.07309	7889.9
107.04925	113430.9
107.08564	88200.8
109.02854	23940.6
109.06505	55108.5
109.10133	59447.0
110.06031	7486.3
111.00804	7181.2
111.04415	109048.2
111.08067	6078.9
112.79262	4962.3
113.01974	7879.9
113.02341	94123.4
113.05966	14793.2
114.05506	10892.5
115.05435	32449.3
117.06997	381746.4
118.07328	12753.5
119.04929	84646.7
119.08566	166737.3
120.08893	10757.4
121.02845	64738.7
121.06492	73604.1
121.10124	92290.7
122.10461	5859.4
123.00779	14551.8
123.04414	84299.1
123.08042	27284.2
123.11698	71868.5
125.02342	31347.1
125.05979	37072.1
127.03906	12097.8
128.06219	22942.2
128.07074	24575.0
129.06999	328475.6
130.07324	16970.4
130.07776	8708.9
131.0493	54134.3
131.08565	279874.6
132.06543	7445.6
132.08896	11150.3
133.06485	126671.1
133.06956	9798.5
133.10126	78379.2
134.06815	7324.2
135.04413	178481.2
135.08051	22641.0
135.11688	98488.0
136.12033	7502.8
137.02347	19929.4
137.05983	146966.0
137.09653	11649.8
137.1326	18010.3
138.06303	6812.3
139.03909	493525.6
139.1123	12111.6
140.04247	20983.4
140.07883	7338.8
141.0186	7517.8
141.05475	17692.0
141.06996	136358.7
142.08646	17591.7
143.04907	5986.4
143.08566	203494.6
144.08882	10274.6
145.02858	6332.5
145.06476	77929.8
145.10133	122338.7
146.1046	12385.6
147.04411	42880.5
147.08064	53934.1
147.11696	109873.4
149.02386	8265.0
149.05995	66313.0
149.09618	15990.4
149.13268	86485.4
150.13594	7526.7
151.03911	55188.9
151.07587	27830.9
151.11221	7394.4
153.05461	39721.4
153.0699	34086.8
155.03395	9106.0
155.0495	7002.5
155.07054	45689.6
155.08571	210344.9
156.06581	25288.3
156.08902	13024.9
157.0499	88403.3
157.06508	73359.5
157.10144	175674.4
158.10475	9911.2
159.04457	11855.2
159.08067	71981.4
159.11714	115565.6
160.12018	6603.2
161.05992	99724.3
161.06615	10287.8
161.09621	27188.4
161.13269	232647.1
162.13579	11239.6
163.0392	90944.5
163.07555	47521.6
163.11189	24340.2
163.14839	16659.6
164.04233	5125.9
164.79742	5533.2
165.05492	96063.8
165.06984	32829.4
165.12767	16998.6
166.07787	8022.3
167.03403	24174.8
167.07051	16033.9
167.08575	172830.9
168.05716	5203.0
168.08862	9450.8
169.04971	6063.1
169.06488	50238.7
169.10139	216521.8
170.08154	8051.4
170.10477	19090.2
171.04443	8957.9
171.08063	67570.8
171.11705	111974.8
173.05981	43801.8
173.09627	44473.0
173.13274	107539.4
174.07651	10096.4
175.03923	17897.8
175.07556	72646.4
175.11191	20627.6
175.14844	65295.9
176.15186	6263.7
177.05479	32420.8
177.09087	6011.2
177.1277	24326.8
177.16434	11520.4
179.07047	70091.6
179.08582	93199.3
179.10715	6518.6
180.08838	8321.1
181.04968	78872.2
181.06503	18494.5
181.10133	135558.3
182.05327	6157.9
182.08098	27062.3
182.10489	9537.6
183.06534	20066.7
183.08058	90891.3
183.11702	114061.4
184.08347	8981.5
185.06006	39124.1
185.09616	41898.1
185.13272	102145.8
186.13586	5308.5
187.07553	74005.9
187.11185	28696.5
187.14832	115801.0
188.15106	6841.2
189.05452	46954.9
189.09114	40354.5
189.12746	17220.7
189.16362	23562.6
190.09395	6942.5
191.07039	35025.9
191.08534	30200.7
191.10727	6179.1
191.14352	9825.6
193.04962	12709.0
193.08739	8471.3
193.10149	99889.9
193.89868	6921.7
195.06554	13279.2
195.08064	50290.4
195.1171	89723.1
196.08369	11965.8
196.1203	7506.9
197.05981	24216.8
197.08141	29960.1
197.09608	92301.4
197.13266	64455.7
198.07635	11509.5
198.09978	11456.5
199.07535	61677.0
199.11192	33544.4
199.14827	402127.1
200.09183	216531.8
200.15152	24353.3
200.15591	29089.5
201.05482	15331.8
201.09042	36664.3
201.1281	24918.9
201.16391	283420.2
202.16743	20522.5
203.07031	39345.9
203.08557	16019.5
203.10652	15342.7
203.1432	16817.8
203.18019	7148.6
205.0499	15231.6
205.08629	28617.2
205.10103	55773.2
205.12242	13620.3
205.15886	6290.8
207.0654	119520.6
207.08017	31667.4
207.11699	76091.9
208.06906	9831.3
209.08098	19523.1
209.09622	61682.2
209.13255	47824.9
211.07587	41256.3
211.11214	37891.5
211.14848	47988.3
212.11433	6616.0
213.05478	12659.9
213.07613	55408.9
213.09113	50912.5
213.12703	15799.1
213.16405	74062.5
214.16707	11647.1
215.07027	39686.0
215.10718	38549.5
215.14354	32977.2
215.17984	114345.3
216.07541	6204.7
216.08688	72026.2
216.09557	8232.7
216.18349	13939.6
217.08583	38188.1
217.10126	30859.9
217.12283	11316.0
217.15887	12895.9
218.10246	169136.4
219.06567	8709.6
219.08083	10299.8
219.10626	7823.3
219.11676	52407.2
219.1385	7498.8
221.08162	26388.2
221.09656	38428.3
221.1324	39610.0
223.06026	31787.2
223.07614	25693.2
223.11211	46854.8
223.14859	72863.8
224.15517	5218.7
225.07602	111391.4
225.09122	54573.8
225.12796	30708.3
225.16405	259000.4
226.0782	7724.9
226.1678	19198.2
227.07042	22191.5
227.10652	46424.4
227.14282	16500.0
227.17967	116109.0
228.18317	10298.7
229.04956	8410.2
229.08653	16629.4
229.10136	17092.9
229.12259	22316.0
229.15909	9161.7
231.06548	94168.8
231.07777	9929.5
231.07994	7725.3
231.10178	12219.0
231.11681	35322.9
232.06871	8078.0
233.08096	62941.2
233.0963	30521.4
233.13275	25737.6
234.08495	12099.6
234.09764	50553.0
234.13684	6442.5
235.07578	18115.9
235.09692	44231.4
235.11189	36421.3
235.14815	21302.6
236.11281	70567.8
237.07631	15025.8
237.09119	41332.1
237.11722	6285.6
237.12761	29176.3
237.16389	47342.8
239.0712	7440.5
239.09285	26452.1
239.10696	44411.6
239.14285	26871.9
239.17964	76169.0
240.18356	10358.1
241.05019	11492.4
241.07103	14573.9
241.08595	31811.8
241.09979	9735.9
241.12219	25959.9
241.15894	30154.0
241.19508	30157.0
242.10905	6805.1
243.0648	13842.7
243.08662	40712.5
243.10156	25202.0
243.1169	24528.7
243.13847	14458.7
243.17462	230548.3
244.08955	5756.6
244.17792	22265.7
245.08118	14868.6
245.09624	11095.3
245.1326	22751.9
245.19057	27293.2
247.06038	12875.1
247.07623	8230.1
247.09824	9733.5
247.11205	35817.6
247.13673	5740.8
247.14822	33684.7
248.11942	5684.6
249.07599	83672.1
249.09134	32905.4
249.1123	7618.1
249.12791	14687.3
249.16403	93092.5
250.16919	17167.2
251.07138	7702.4
251.09167	159451.5
251.10663	44535.7
251.14326	31684.9
251.17963	155087.6
252.09485	16379.9
252.11057	6298.1
252.18399	7031.4
253.08607	19261.5
253.12218	18865.6
253.15895	32518.6
253.19527	23346.0
254.10983	6747.7
255.1022	17312.3
255.11694	6967.8
255.13805	7753.9
255.17456	11377.7
256.12344	5429.7
257.08087	9006.7
257.09604	7994.0
257.11752	11746.0
257.13278	21735.2
257.15378	8721.1
257.19	16827.2
259.06027	40712.0
259.09692	18580.0
259.11188	17072.5
259.13437	6068.2
259.14807	17481.4
259.1698	10711.8
260.11938	5624.3
261.07578	26065.8
261.09128	18575.6
261.11301	6497.8
261.12756	15859.2
261.16391	16579.7
262.30389	5424.1
263.09247	9323.4
263.10666	24188.3
263.14331	10676.9
263.17981	59472.7
265.07117	29075.6
265.08646	14621.4
265.10733	13077.9
265.12265	27541.9
265.159	37721.0
265.1955	99990.5
266.1998	11498.8
267.08661	15088.8
267.10175	27111.4
267.13812	13854.8
267.17465	142975.6
267.21112	20647.1
268.17865	14025.7
268.21402	6041.8
269.08087	9146.2
269.10217	17902.2
269.1178	14550.5
269.15375	11133.2
269.19012	83147.1
270.19327	10538.0
271.06021	9182.1
271.09689	20809.8
271.11188	12186.9
271.13361	7888.3
271.14752	9437.3
271.24341	5289.0
273.07568	14441.7
273.09076	7234.8
273.1127	10546.0
273.12753	9410.1
273.16418	19822.1
275.09311	11407.1
275.10709	29179.3
275.14331	19918.3
275.17975	42096.8
276.18466	9586.5
277.07101	222588.0
277.12234	16157.2
277.15869	70357.0
277.19522	22184.7
278.0741	16526.3
278.16306	11559.3
279.08759	12212.6
279.10214	13071.9
279.13834	15683.9
279.1749	23815.4
279.21011	7940.3
281.08191	8931.7
281.11725	20809.1
281.15344	10146.5
281.19019	35676.6
283.08185	10163.9
283.09683	8133.6
283.16937	52654.7
283.20544	26132.5
285.11221	17783.0
285.12766	12096.2
285.16492	10865.3
285.18515	386803.8
286.18832	50722.9
287.10663	9759.2
287.17911	17593.9
287.19992	8859.4
288.18451	6204.2
289.10721	17366.8
289.12274	14974.5
289.15915	17302.1
289.19531	50283.2
291.08649	11712.5
291.10147	17326.8
291.13779	13209.6
291.17456	65275.0
291.21109	20310.7
292.17874	10049.1
293.11761	17976.3
293.15457	32467.5
293.19022	124866.8
294.19403	17667.3
295.08167	113777.4
295.09659	9083.2
295.1326	10028.2
295.16956	185339.2
295.20575	14190.2
296.08463	8585.2
296.17245	29330.4
296.56274	5557.9
297.11234	20055.5
297.12759	8904.9
297.18408	6184.3
299.09216	10832.0
299.10764	9150.2
299.14349	10600.7
299.17999	16166.5
299.20108	22378.8
301.10706	7777.3
301.12234	13201.2
301.142	7697.3
301.15851	14777.8
301.19501	13574.2
303.12283	12969.3
303.17508	14645.4
303.19513	7689.1
305.10178	6761.3
305.11737	8421.6
305.15265	10311.4
305.19043	21900.4
307.13214	8094.1
307.16953	22434.3
307.20618	52987.3
309.11261	18533.8
309.14871	7982.0
309.18512	61302.3
309.22186	16715.7
310.11642	7217.2
310.18979	9335.2
311.09128	7988.9
311.1275	12116.8
311.16446	12697.7
311.20084	82480.1
313.18021	50179.5
313.1954	9330.8
315.12207	7587.8
315.13861	7688.2
315.17468	21922.8
315.21164	16300.6
317.10135	12960.9
317.11835	9839.2
317.1543	14545.7
317.19043	54367.7
318.19443	16338.1
319.13309	6869.3
319.16995	60747.5
319.2063	22244.0
320.17401	15716.1
321.14825	8499.3
321.16864	6918.0
321.18497	30341.9
323.12772	8682.9
323.18088	7656.8
323.20032	7239.8
325.12393	7579.6
325.14304	11705.5
325.17953	10808.6
325.19748	10308.3
325.21658	16349.2
327.12268	12114.5
327.17624	11126.7
327.19467	9493.9
327.21252	8107.3
328.1813	8211.5
329.18951	7885.8
331.13422	8614.4
331.17004	7148.6
331.18887	7213.6
331.20651	9228.1
333.18488	36553.3
333.2215	15708.6
335.1116	9410.4
335.12915	9768.3
335.16446	13120.6
335.20065	78031.8
335.23492	7015.3
336.20428	15561.8
337.10776	14786.6
337.14349	7839.0
337.1796	44297.2
337.2164	18154.7
339.1958	20980.4
341.19052	11696.8
343.1694	14395.2
343.20584	12234.8
345.1853	44087.0
346.18878	9573.2
347.20151	8903.1
349.14377	8159.0
349.21548	10485.0
351.12244	6884.4
351.19547	28132.7
353.2113	110400.8
354.21487	12297.4
355.11816	28902.5
355.18964	10914.7
357.18607	12026.3
357.20575	12015.6
359.16428	8489.9
359.20071	31226.6
361.18042	15584.0
361.21628	32679.2
363.19516	37464.6
364.19833	9110.0
369.20581	37252.0
371.20218	11103.6
371.22162	38582.0
372.2261	7132.0
373.1283	24810.2
375.1951	7063.5
377.21219	29272.3
378.2178	7295.9
379.19086	9948.9
379.22873	13416.0
381.16934	7988.4
381.20483	54845.9
383.20129	11685.9
383.23792	8480.1
385.21594	13312.6
387.19525	17861.5
387.21704	55859.7
388.22235	8320.1
389.13898	9357.6
389.21167	23529.7
391.13885	9454.6
393.24326	7991.8
395.18204	9357.9
395.22318	28561.4
396.22592	7835.1
397.20065	12462.2
397.23843	11634.1
398.12781	5684.9
399.2153	13949.8
400.22256	6916.6
403.22659	18674.4
405.20627	17964.1
407.22217	16837.0
409.21548	26859.7
411.19717	5674.4
411.23111	10480.3
417.24307	7389.4
419.22314	13116.4
421.20593	7206.6
421.23703	76084.9
423.18271	7834.7
423.21716	9409.4
427.22696	62540.4
428.22989	6776.1
429.20627	14373.6
429.24237	36450.5
431.22101	7878.6
437.21118	23100.0
439.24799	49395.1
440.25183	10067.7
441.19141	21556.3
445.23807	52823.1
446.24149	11849.7
447.21835	16089.5
447.25339	45268.9
447.34787	8163.3
448.25546	9425.8
455.22266	69838.1
456.22516	18535.9
463.24854	45371.9
464.25134	7037.8
465.22964	11247.7
465.26306	96335.2
466.23508	8272.8
466.26489	26187.7
473.23279	120496.4
473.76981	6083.6
474.23651	23058.7
475.87463	6289.2
481.25897	7392.8
483.24039	11518.9
483.27429	56263.7
484.28076	7593.6
491.24323	199741.6
492.24704	41725.0
509.25391	265021.4
510.25775	62071.7
520.45917	5968.0
527.26428	249361.0
528.26813	39504.2
545.2749	68168.2
546.27991	12544.9
566.00519	5716.1
718.83624	5946.3
726.34863	9037.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YM
PEPMASS=780.416094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 353.1471); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YM
SCANS=4347
ADDUCT=[M+H]+
EXACTMASS=779.408793586371
FORMULA=N/A
SPLASH=splash10-00kk-0953010000-660f4dafce5a11cf8517
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.05501	13489.0
103.05412	21877.0
104.07052	34976.4
105.03323	14063.8
105.06978	366624.0
106.07304	9702.1
107.04903	128211.8
107.0854	252993.2
108.08894	15369.6
109.06467	71805.9
109.10107	298886.2
110.10446	20119.9
111.04393	53196.5
111.08038	34679.9
113.02323	108315.7
113.05953	70812.4
115.03898	40832.1
115.0541	64589.8
116.06145	10563.6
117.06976	396446.5
118.07309	20280.1
119.04921	16974.9
119.08543	289772.2
120.08871	11832.1
121.02801	7582.7
121.06464	118818.5
121.10106	201473.3
123.03949	13587.8
123.04391	221014.5
123.08025	92418.1
123.11668	204144.1
124.04774	9037.4
124.12007	8731.3
125.02324	34378.9
125.05953	71722.6
127.03869	9271.9
128.06177	34592.4
128.07056	63307.1
129.05437	23342.1
129.06487	18677.8
129.06972	390778.0
130.07295	26585.6
130.07733	9231.9
131.04907	49151.6
131.0854	353555.5
132.0887	13826.2
133.06464	121072.7
133.10101	155827.6
135.04393	29751.1
135.08026	63524.0
135.11157	12808.9
135.11664	124003.1
137.05948	89063.0
137.0959	30219.5
137.13261	15722.1
139.0388	1032097.8
139.07527	38603.4
140.04208	36815.5
141.049	12567.2
141.05446	240844.1
141.0696	154454.3
142.07787	11480.7
143.0854	259720.0
144.08862	15058.9
145.06453	104617.0
145.09567	15661.0
145.101	207336.9
146.08101	682124.9
146.10408	12149.3
147.04396	25048.6
147.08006	222771.1
147.11662	149749.8
148.08377	15128.8
149.05397	14279.6
149.0596	200931.0
149.09586	26560.0
149.13235	146577.3
150.06293	13485.6
151.03917	19305.3
151.07518	28447.4
153.05414	14497.0
153.06996	41450.2
154.0777	10147.7
155.07021	83148.0
155.07913	16077.7
155.08533	262854.0
156.08818	15498.5
157.06459	60514.6
157.08636	10257.6
157.10112	198199.3
159.08025	86190.0
159.11664	158663.8
161.05951	59892.8
161.09619	45946.0
161.13232	208430.3
163.07515	165840.1
163.1113	15924.2
163.14787	53036.4
164.07866	12260.4
164.09167	55512.7
165.05453	261705.0
165.06958	46052.2
165.09085	259664.7
166.05798	14739.7
166.0943	14326.5
166.15544	9303.3
167.07013	748664.4
167.08527	175921.7
168.07344	40696.5
168.08858	18981.7
169.06464	24022.9
169.08557	18475.8
169.10098	220963.8
171.08026	120799.8
171.11664	196035.4
172.12048	8696.7
173.05937	38720.4
173.09583	49899.5
173.13225	127067.2
174.13551	17817.5
175.07512	77477.3
175.11136	24342.6
175.14793	174195.9
176.15128	13841.9
176.57666	8550.4
177.05455	108484.9
177.09044	45713.2
177.12718	16881.5
178.05742	9289.4
179.07018	20029.7
179.08534	115013.3
179.10622	8270.6
181.06479	20444.8
181.08559	78318.7
181.10098	217678.0
183.06499	204158.0
183.07997	73976.8
183.10149	157699.0
183.11653	143366.7
184.06845	10924.0
184.10468	10631.1
184.12004	9096.7
185.05925	29627.4
185.08063	234715.8
185.09572	78853.8
185.13219	122094.0
186.08394	24067.8
186.13535	13716.3
187.07507	85006.0
187.11119	32098.3
187.14787	115696.1
188.15111	14432.1
189.05453	9711.9
189.09071	84001.2
189.12746	23442.7
189.16351	31157.8
191.07005	136964.6
191.08469	46682.4
191.10587	23380.5
191.14265	33403.4
193.08565	37183.5
193.10088	146505.9
195.08025	72075.0
195.11664	172734.1
196.11971	11666.9
197.08054	13172.4
197.09581	74809.3
197.13226	109803.4
199.07536	65167.2
199.08316	11239.8
199.11124	67055.1
199.14783	165527.9
200.15486	8203.2
201.05421	11097.2
201.09085	75354.1
201.12714	33550.8
201.16347	211563.1
201.17271	13526.6
202.09453	12563.0
202.16705	14097.1
203.06972	13276.7
203.08449	10429.1
203.10632	23914.2
203.14267	17688.1
204.09308	9906.1
205.08559	33765.3
205.10088	105041.6
205.15845	10773.4
207.06482	22594.2
207.08029	33654.9
207.10182	91031.4
207.11668	134396.8
208.1199	17785.3
209.08069	222671.1
209.09563	60498.7
209.13202	117055.6
210.08398	16455.8
211.0752	29770.6
211.09677	20429.8
211.11159	52214.7
211.14786	75295.9
213.09079	72891.0
213.1273	38346.0
213.16351	74168.8
215.07002	22715.5
215.0853	15735.2
215.10666	54616.5
215.14287	11161.6
215.17937	23882.3
217.08536	54556.9
217.10114	41346.8
217.12222	20453.9
217.15898	14349.1
218.10686	10339.2
219.07982	10527.4
219.10143	63514.2
219.11668	135108.7
220.12004	10681.9
221.09604	59351.9
221.13226	132851.1
222.13664	10332.9
223.07512	22057.1
223.09633	21963.2
223.11151	96682.4
223.1481	72209.8
225.09111	70847.8
225.11209	33522.7
225.12691	48054.4
225.1635	168546.1
225.81012	8451.7
226.09323	11822.0
226.17068	16063.6
227.07011	12891.9
227.09117	24772.3
227.10655	64081.3
227.14275	25906.9
227.17934	123525.6
228.14717	8183.0
229.08543	21799.7
229.10147	13950.3
229.12201	31032.5
231.10161	48134.7
231.11668	74791.1
233.0806	26923.8
233.09572	40001.2
233.11711	19985.6
233.119	14373.0
233.13239	79871.3
235.09634	446577.7
235.11098	49247.1
235.14813	60073.1
236.09998	35552.2
236.15204	8581.2
237.09059	53346.8
237.11211	24878.6
237.12715	57131.7
237.16345	39719.9
238.17047	12338.7
239.10635	60241.4
239.14296	40102.8
239.17917	29617.8
241.08618	21207.3
241.10172	16171.1
241.12212	167688.6
241.15904	14196.2
241.19499	117077.2
242.12566	11966.4
242.19833	17678.8
243.10115	56490.6
243.11658	39002.5
243.13838	10462.3
243.17455	20062.7
245.08087	13035.5
245.1179	18930.1
245.13228	88652.0
245.15311	13944.6
246.13634	20085.4
247.09886	7314.3
247.11197	44648.7
247.14792	52251.0
248.11729	8409.4
248.15205	13118.8
249.09073	31301.5
249.11205	33589.2
249.12701	93712.2
249.16344	66135.5
250.13013	11310.1
251.10651	125164.7
251.13063	8487.8
251.14238	39254.4
251.17923	137455.4
252.11061	11007.3
252.18294	22376.2
253.10696	421443.5
253.1216	43088.6
253.15843	10861.9
253.19485	55620.0
254.09637	7399.1
254.11005	42266.2
255.10165	30001.3
255.11629	20222.0
255.13728	27934.7
255.17418	13517.5
256.1228	10086.1
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259.0961	118917.4
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263.14261	103455.7
263.17935	19666.4
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266.12613	11148.2
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267.13748	61106.8
267.17334	11962.3
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269.15329	19913.1
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271.1124	17302.4
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272.11865	10301.8
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275.1427	37747.8
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279.10141	11941.3
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281.11676	28388.2
281.13129	12520.4
281.15277	49604.9
281.52209	8152.7
283.13229	57678.5
283.14822	44152.9
283.16806	18451.1
283.20538	18831.8
284.11731	8817.6
284.13611	9859.9
285.11172	34246.1
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285.14798	24379.3
285.16302	29958.4
285.22174	11229.5
287.09109	67069.2
287.10562	14061.5
287.12744	58764.0
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287.17941	17246.9
288.18375	12976.7
289.12173	40308.9
289.14352	30391.2
289.15878	20736.7
289.19461	53557.2
291.10074	15710.1
291.13739	87874.9
291.17368	26047.4
291.21021	70196.6
292.14127	16090.2
293.10245	14259.3
293.11697	36490.8
293.13181	9923.3
293.15317	26271.0
293.18967	89009.6
293.22595	22620.5
294.19363	14768.5
295.09702	11261.5
295.11703	12522.7
295.1326	64747.2
295.14734	11830.2
295.16934	20646.6
295.20514	48912.3
297.13306	18409.9
297.14893	17827.7
297.16388	12530.2
297.1832	12894.8
299.12747	32355.4
299.14365	21644.6
299.17908	21357.9
300.18579	8815.6
301.10706	9880.1
301.12183	25781.6
301.14294	25820.0
301.15891	16170.9
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331.13324	15249.1
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333.14807	13420.8
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337.14258	38806.7
337.17914	11327.5
337.21552	91105.9
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343.16904	27757.5
343.20468	18848.9
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345.14966	18139.1
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347.16373	34382.9
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351.15787	14955.3
351.23074	15679.4
353.13632	18006.0
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353.17355	15935.2
353.20853	20694.5
353.2262	28295.2
353.24728	23368.8
354.23096	12594.5
355.1701	16747.6
355.20612	18281.0
355.24274	14484.8
357.18393	14630.0
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361.14203	18552.9
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363.23248	27399.6
364.19919	11663.1
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365.17389	30426.4
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367.1525	12826.2
369.15015	15604.7
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371.16449	23560.7
371.20016	16327.5
371.23648	26055.4
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373.21671	22270.2
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375.19531	18800.5
379.19016	17519.7
379.22629	335520.1
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382.20889	10267.8
383.14651	50853.1
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384.16815	13457.7
385.18069	16326.8
387.15964	13812.0
387.19641	9454.6
387.23151	16390.1
389.17499	16566.7
389.21045	11800.7
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393.15311	11771.8
393.18512	17115.8
395.19971	13359.1
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399.23364	42476.0
401.15714	46335.1
405.16998	13703.8
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411.19534	27429.9
413.17413	13136.8
413.21033	13149.6
414.25204	10869.8
415.22696	17227.5
415.26218	27651.2
417.2413	55339.1
418.24527	15333.1
419.17047	27875.6
421.25244	11855.9
423.18097	13747.5
423.21115	10716.3
425.24664	11162.7
429.20505	11372.1
429.27707	11589.1
431.22235	16065.7
431.25693	16360.7
431.29565	11357.2
435.25275	119850.9
436.25519	29693.5
439.18924	36587.7
439.26233	36935.8
441.24207	23791.5
443.21921	9677.7
443.25549	13580.6
445.25266	11473.7
447.34464	11963.9
449.19534	10391.3
449.2305	10447.5
457.20181	37705.5
457.27277	34664.9
458.27646	12752.1
459.25308	26351.9
463.26248	35744.1
464.26532	15079.1
465.27457	16835.2
475.2124	63466.8
475.24191	11689.8
475.25226	10693.8
475.28436	83582.5
476.21292	11439.5
476.28708	19832.3
477.26517	19020.5
481.27335	70922.0
482.27585	22984.4
483.25497	17596.1
483.28864	64758.7
484.29193	12182.0
485.26855	17976.3
491.2562	45638.8
492.2605	11816.4
493.22192	61368.3
493.29443	87659.9
494.22733	12996.2
494.2963	19655.0
499.28391	53325.8
500.28601	14368.0
501.26324	14007.6
501.29767	102129.9
502.30148	25147.2
503.27618	23893.8
509.26703	143974.3
510.27109	45282.6
511.23322	50535.2
511.30756	10744.8
517.29352	36409.0
519.27411	14774.5
519.30994	111422.1
520.31293	25865.1
527.2384	10610.0
527.27832	217891.2
528.28204	66046.1
529.23962	9221.9
537.32043	50679.4
538.32111	13278.0
545.28931	455299.7
546.29224	130365.9
563.2998	632407.9
564.3031	138654.7
581.3103	437006.0
582.31238	93141.0
599.32068	110932.5
600.32513	32127.7
744.38983	11471.0
762.4046	67473.3
763.40778	13258.7
776.0675	9310.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YN
PEPMASS=780.416255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 353.1473); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YN
SCANS=4348
ADDUCT=[M+H]+
EXACTMASS=779.408955233662
FORMULA=N/A
SPLASH=splash10-00kk-0953010000-c9755c4bdb96ae7ced58
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.05492	29437.4
103.05441	36060.0
104.07054	74515.8
105.03332	35479.1
105.0446	16294.4
105.0699	776982.2
106.07311	37018.9
107.04575	29060.8
107.0491	232300.5
107.08549	407786.0
108.08896	25970.2
109.02839	22260.6
109.06476	127953.9
109.10119	519639.4
110.10452	20874.9
111.04395	108142.4
111.08044	68391.2
113.02332	175495.1
113.05968	163118.7
113.09586	16637.4
115.03896	82366.6
115.05416	79241.2
116.06184	24468.5
116.39031	18698.5
116.52348	18386.3
117.06983	781641.2
118.07294	39496.7
119.04918	50380.4
119.0855	663425.7
120.08894	21291.3
121.02845	20382.6
121.0647	247662.2
121.09695	32819.4
121.10115	443946.3
121.10554	25915.3
123.00742	21174.5
123.04397	412565.4
123.08037	138486.9
123.11674	417562.8
124.11995	25582.4
125.02335	52662.3
125.05959	115214.0
127.03898	37981.0
128.0619	53818.8
128.07054	201051.5
129.05441	75007.3
129.06979	764536.4
130.07315	38561.5
130.07762	21172.2
130.28595	14525.4
131.04915	117726.4
131.08549	700905.7
132.08887	30956.0
133.06471	229636.8
133.10117	353231.8
134.10443	23029.0
135.04382	37215.0
135.08041	92956.9
135.11676	277669.8
136.12032	23952.9
137.05963	204964.5
137.09599	34455.7
137.13235	37843.7
139.03888	2313307.2
139.07524	120459.6
140.04218	100535.1
141.05453	470827.9
141.06976	286374.9
142.05812	38435.2
143.07036	23164.8
143.08548	612685.6
144.06578	16101.1
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145.10107	388879.9
146.08109	1408317.8
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147.0442	43499.7
147.08014	386698.4
147.11076	22031.4
147.1167	463895.4
148.11986	18058.4
149.05965	419449.0
149.09608	78689.1
149.13251	309036.3
150.06322	25323.9
150.13611	22088.8
151.03893	46933.2
151.07538	66309.1
153.05461	32696.6
153.06993	81205.1
155.07025	262259.7
155.08546	497944.9
156.08865	33732.8
157.06473	194703.5
157.08652	26590.0
157.1012	438175.3
158.10414	33281.9
159.08035	171727.0
159.11676	304705.4
160.12003	29852.4
161.05986	92858.3
161.09612	83527.2
161.13248	423580.2
162.06273	17478.6
162.13579	27842.7
163.07536	336315.3
163.14793	130512.8
164.09166	113164.4
165.05463	506704.8
165.06956	58127.4
165.09094	575080.8
165.12781	16363.7
166.05811	28185.9
166.07785	38516.1
166.09438	38808.8
167.07024	1465134.5
167.08536	348899.0
168.07367	83258.9
168.08815	18319.2
168.0941	18309.4
169.06462	43089.5
169.08591	22135.0
169.10114	413422.9
170.10413	36878.1
171.08026	203192.6
171.11671	447883.9
173.05969	104280.0
173.09598	127509.2
173.13245	297189.3
174.13556	18645.0
175.03862	26708.8
175.07535	181470.6
175.11194	32532.0
175.14813	299455.4
176.15169	26216.4
177.05449	177316.0
177.09055	78354.0
178.05792	15597.2
178.07675	20315.7
179.07028	39713.6
179.08562	235068.5
179.14325	20338.3
181.06471	58445.0
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181.10107	496272.7
182.10402	35831.2
183.06519	440479.9
183.08028	197276.8
183.10162	261174.9
183.11673	275334.8
184.06862	26453.7
184.12007	35847.2
185.05971	56223.5
185.08075	433087.7
185.09566	161910.0
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186.09953	20527.8
187.07495	139689.3
187.11148	74278.7
187.14807	222834.5
188.15115	33814.2
189.0554	23247.1
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191.07014	232216.6
191.08514	106582.7
191.10645	43112.5
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192.09262	25888.5
193.08653	107049.4
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195.08035	125848.6
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196.08211	20425.4
196.12009	31521.7
197.05984	17713.9
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199.07497	97703.3
199.11163	121167.5
199.14796	368075.4
200.15094	35397.7
201.09081	155435.5
201.12718	73305.4
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201.17265	31812.3
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203.07034	35972.5
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203.14322	29315.9
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207.06488	30336.8
207.08044	49156.3
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209.0809	373517.3
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210.13521	16684.8
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213.09091	117545.7
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214.13092	21764.6
215.07007	34021.9
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217.1011	92694.4
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219.11678	268970.9
220.10449	17658.2
221.09627	111672.4
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223.07567	41326.4
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309.11157	39075.3
309.14853	259401.4
309.16467	25994.5
309.1853	45235.0
309.22113	66090.0
310.15195	38368.5
311.12735	39841.8
311.14328	38102.0
311.16315	32659.7
311.20047	655342.5
312.2034	105526.9
313.12415	32204.2
313.14331	61144.1
313.15918	33105.4
313.19495	32989.8
314.2012	25054.9
315.12244	18906.6
315.13855	46704.0
315.1579	25259.1
315.17493	34134.7
315.21088	99753.4
316.21497	19148.4
317.11832	19562.6
317.15378	62137.5
317.19016	94629.0
317.22665	63635.3
318.19333	21955.1
319.13269	52696.7
319.17014	40095.2
319.20569	274195.8
320.20987	63480.8
321.09702	37217.9
321.14859	61263.7
321.18472	266309.4
321.22223	25464.8
322.18967	52070.9
323.11234	220349.8
323.12823	39823.1
323.16434	42049.6
323.2005	22781.7
324.11597	35229.9
325.14258	37743.1
325.15921	38925.2
327.12134	34136.6
327.13916	41068.9
327.15854	405420.1
327.17407	28236.2
327.21082	22573.1
328.16211	61291.4
329.11893	25182.7
329.13672	37069.8
329.15558	78429.9
329.19016	52299.3
331.13434	32497.3
331.17093	37820.7
331.20575	25774.0
333.11188	36227.0
333.14905	48609.3
333.22107	122010.6
334.22519	24083.1
335.1286	34763.9
335.16455	28663.1
335.20035	123381.6
335.23627	108360.5
336.20422	22849.3
336.24045	29140.1
337.14352	69342.7
337.17831	24208.2
337.19647	33550.0
337.21533	194157.6
339.15842	23900.8
339.19559	70160.1
341.12146	37816.0
341.13882	30330.8
341.15576	32088.1
343.13281	24282.3
343.16986	42084.8
343.20584	48049.2
345.13248	26022.0
345.15076	33751.9
345.18573	103657.3
345.22083	34740.7
347.12863	44158.5
347.16473	71271.3
347.2009	84378.4
348.20407	22574.2
349.14331	50992.3
351.15903	29997.2
351.23184	55882.3
353.17389	22623.6
353.21109	39331.4
353.22928	28221.7
353.24777	35371.5
355.15244	21691.2
355.2063	29974.5
357.18527	26895.2
359.14703	20269.7
359.20078	23138.2
361.14423	29903.1
361.17972	51745.4
361.21573	264377.7
362.21951	42700.4
363.12289	29841.3
363.15912	46964.1
363.19534	136157.3
363.23193	42796.3
365.1376	41432.2
365.17484	42923.8
365.21103	112080.7
367.20837	19041.9
367.24393	18266.4
369.14938	24733.4
369.18524	39965.2
369.25739	26469.0
371.16602	37254.6
371.23682	42533.7
373.14417	29517.4
373.21545	33410.1
373.25293	35534.8
375.19461	23100.3
377.1586	25819.7
379.22668	695015.3
380.22952	101420.1
381.20444	35679.9
381.24249	44442.2
383.14838	45731.9
383.2215	81405.1
384.15112	19209.5
386.22067	20406.2
387.16321	22983.4
387.19553	32529.5
387.23221	30478.9
389.24908	21103.6
391.15399	38452.5
393.18542	47021.5
395.2002	24106.7
397.23703	1104590.5
398.23972	189983.1
399.23245	85729.1
401.15891	44552.2
405.20471	26046.7
405.24197	60315.5
411.19662	46337.8
413.21017	38034.3
413.24789	37537.9
415.22424	22888.1
415.26337	46212.6
417.17068	20475.4
417.24307	132353.1
418.24487	33427.4
419.17026	46893.1
423.18042	22732.8
423.23041	27365.9
423.25513	30262.1
429.20557	21652.9
431.18533	23949.6
431.22186	36810.3
435.25287	267394.1
439.19012	38962.0
439.26184	44756.9
441.24222	31467.6
443.25842	24541.7
449.26889	27508.4
457.20135	45979.9
457.27399	55733.9
459.25272	60691.6
461.2691	26907.8
463.26318	71047.9
465.27911	56062.1
467.26105	23635.6
471.28925	21560.1
475.211	95238.8
475.2847	146482.3
476.21487	26549.4
476.2876	49737.1
477.26529	45856.4
481.2731	146875.3
482.27859	20926.9
483.25632	24256.0
483.28702	93283.6
484.29254	30242.1
485.26828	62268.0
491.25638	89600.6
492.26184	31491.7
493.22253	120711.4
493.29523	98153.9
494.29797	48909.8
497.25513	17988.7
499.28479	97714.1
500.28665	26589.7
501.26544	20995.8
501.29907	208622.4
502.30368	68503.8
503.27991	33396.8
509.26776	335119.6
510.27121	99999.4
511.2337	103136.8
511.30591	50853.7
512.2373	32793.8
517.29486	68034.0
519.30963	185755.5
520.31372	41023.3
527.27899	417577.9
528.28198	120860.6
529.2442	26764.5
537.32166	59905.7
545.28955	874358.6
546.29279	286224.6
563.30017	1342281.5
564.30353	285732.7
581.31079	808805.4
582.31439	218011.2
599.32117	266337.1
600.32428	65755.1
682.39606	30884.8
726.69421	30483.5
744.39343	44383.2
762.40515	146817.4
763.40808	52451.9
787.45648	20702.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YO
PEPMASS=780.416188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 353.1472) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YO
SCANS=4349
ADDUCT=[M+H]+
EXACTMASS=779.408887854375
FORMULA=N/A
SPLASH=splash10-00ks-0953010000-5d020c63a4fe5fb71a38
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.05486	60394.0
103.05418	114463.7
104.07065	124538.8
105.03351	53974.5
105.06987	1305883.5
106.07321	180000.2
107.04913	488330.4
107.0528	22188.5
107.08549	879181.6
107.54319	14996.6
108.05254	39612.7
108.08887	107745.6
109.0286	20983.7
109.06479	202450.3
109.10117	1089168.4
110.05997	29765.0
110.06808	19356.9
110.10449	116435.2
111.04403	208948.4
111.0803	137779.2
112.04748	23701.0
113.02324	425821.1
113.05961	254280.3
113.09607	33002.9
114.02663	20395.7
114.06295	26796.4
115.03883	200353.5
115.05418	182466.3
116.07041	15491.6
117.06981	1351090.1
118.07317	207225.1
119.0491	80084.2
119.08552	1200619.6
120.08894	132010.4
121.02827	22091.0
121.06473	439445.1
121.10114	733399.9
122.06808	75223.7
122.10437	123725.4
123.00749	30325.5
123.044	720672.9
123.08039	291636.2
123.08479	26821.1
123.11674	727418.4
124.04741	76585.1
124.08378	17196.8
124.12017	116429.6
124.6911	15197.3
125.02322	87376.8
125.05962	259497.6
125.09602	26261.9
126.06287	32780.9
127.03896	30353.1
128.06216	165267.6
128.0705	391675.0
129.0547	122192.9
129.06978	1357703.9
129.07341	53434.2
130.07318	216599.9
130.07764	42911.7
131.04909	189003.8
131.08549	1334498.9
132.05244	20835.7
132.08885	186268.5
133.06473	464771.3
133.10114	661562.3
134.06805	69685.2
134.10455	79148.4
135.04399	64980.9
135.08032	179997.3
135.11676	437697.7
136.04721	18232.3
136.0838	48929.9
136.12015	71391.1
137.05965	425181.4
137.09608	57861.2
137.13266	75102.0
138.06308	33053.5
139.03889	4003158.0
139.07527	184166.0
140.0423	376437.7
140.07886	28397.4
141.01814	48801.6
141.05457	917032.3
141.06972	577441.1
141.09073	16515.1
142.05804	68593.6
142.0731	89789.6
142.07796	35158.8
143.04916	31112.5
143.08551	870842.6
144.08884	133454.8
144.09363	24019.3
145.06471	391346.8
145.09262	26520.8
145.10117	654792.3
146.06837	72462.4
146.08112	2629897.2
146.10429	129209.9
147.04388	117174.3
147.08034	625352.6
147.08472	136699.6
147.11674	700340.1
148.04742	17918.4
148.08376	99590.0
148.12004	125934.2
149.05972	742659.0
149.09607	127019.9
149.13249	583165.9
150.06316	91606.9
150.13583	99344.1
151.03894	61933.3
151.07542	178089.9
152.06097	18843.0
152.07852	21972.4
153.05458	104687.3
153.06987	152312.8
154.0779	24433.6
155.07033	432294.9
155.08546	892435.8
156.07365	70950.9
156.08856	169062.1
157.06483	297007.8
157.08629	32324.2
157.10123	690921.7
158.0681	65977.4
158.10454	156429.0
159.04402	20687.3
159.06531	34020.6
159.08046	275866.8
159.11681	505391.3
160.08376	38758.3
160.12004	115739.9
161.05974	205165.0
161.09586	149997.2
161.13251	722259.8
162.0631	21804.8
162.09935	20426.7
162.13577	163421.5
163.03891	23339.0
163.07535	605843.1
163.1118	58738.0
163.14813	214611.9
164.07874	85054.6
164.09174	161248.5
164.1515	48384.3
165.05464	906851.1
165.06955	154989.4
165.09093	965137.8
165.12735	30275.4
166.05791	118053.9
166.07777	39374.3
166.09442	139156.1
167.07027	2618876.8
167.08539	635350.3
167.10661	27851.5
168.07364	357157.3
168.08807	97199.8
169.0497	22138.6
169.06493	122056.5
169.08583	34382.2
169.10118	767485.6
169.39273	15741.7
170.10451	129195.4
171.08035	347620.2
171.11676	709886.4
172.08392	55277.1
172.11987	107074.6
172.25531	15679.9
173.05969	192282.6
173.0961	278732.3
173.13248	504692.8
174.09972	33132.2
174.13582	102823.6
175.03891	36825.2
175.07532	329059.4
175.11176	76021.6
175.14812	562078.0
176.07886	63780.1
176.15138	113987.5
177.05457	420296.6
177.09108	118656.7
177.12764	16037.2
177.1636	25506.9
178.05797	60177.6
178.07759	31828.8
179.07028	87701.2
179.08543	463621.0
179.10657	37457.0
179.14308	26991.2
180.089	69637.6
181.04973	15249.4
181.06468	72628.2
181.08598	280251.6
181.1011	851893.7
182.0677	26067.3
182.08922	43185.1
182.10428	199108.6
183.05695	41999.3
183.06517	873409.8
183.08031	333492.3
183.10153	477353.3
183.11667	507907.1
183.12451	30927.0
184.0685	112760.3
184.08383	56891.1
184.10468	88639.5
184.11975	84598.5
185.05972	113445.9
185.0808	788432.9
185.09575	251813.9
185.13237	389590.3
185.14006	28742.4
186.08415	114202.4
186.09966	47531.6
186.13548	86013.7
187.07533	244626.5
187.11169	134996.3
187.14812	392008.1
188.07883	34348.1
188.11508	37862.9
188.15141	84401.5
189.05487	20136.9
189.09084	290469.3
189.12732	62538.2
189.16359	114571.5
190.0947	46377.8
190.16757	25434.5
191.07024	444753.8
191.08481	143090.2
191.10661	44015.0
191.1432	75043.8
192.07396	76761.2
192.08815	26380.2
193.08617	165933.4
193.10109	351582.2
194.08969	39851.9
194.10373	115326.3
195.06596	19853.7
195.08034	217196.2
195.10228	27498.5
195.11681	589015.8
196.11948	107487.7
197.05988	57467.3
197.0811	36418.0
197.09589	301667.4
197.12489	14522.7
197.13239	370144.2
198.09978	53253.3
198.13588	67729.3
199.07527	209148.6
199.0966	22695.2
199.11157	252318.1
199.14803	635392.4
200.07872	46309.9
200.11516	50523.5
200.15038	106865.9
201.09102	314244.3
201.12714	116886.7
201.16367	810953.8
202.07784	20155.3
202.09436	49696.5
202.13025	21503.4
202.16721	184158.0
203.07007	59610.2
203.08464	29313.5
203.09259	21877.3
203.10666	96084.1
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203.17941	30151.1
204.09473	26199.7
204.10956	17287.1
204.18259	19551.1
205.08661	108339.7
205.10121	403978.1
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206.1049	85056.0
207.06503	60393.5
207.08035	124155.5
207.10162	300773.3
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209.09564	218684.5
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210.09956	54900.9
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211.07539	130734.5
211.09659	79710.6
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211.14827	290997.7
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212.15114	85521.2
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214.09436	53300.1
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216.11014	33865.2
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224.15204	64328.7
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232.12083	63420.7
233.08191	111096.6
233.09596	154040.1
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241.12225	458873.0
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245.13251	307089.8
245.1532	26614.3
246.1214	29180.3
246.13629	84221.0
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247.11197	218422.5
247.14795	196375.8
248.11604	54281.1
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249.11229	131640.6
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249.16394	201194.6
250.09482	33428.2
250.11749	17009.5
250.13087	82963.0
250.16766	60538.4
251.09261	43653.3
251.10648	333837.1
251.14301	145640.7
251.1795	465626.2
252.10968	86919.4
252.14671	55269.9
252.18272	137975.3
253.10722	1306892.2
253.12187	182800.3
253.15887	68116.5
253.19511	205673.5
254.11064	321702.3
254.12469	47740.7
254.16199	29232.3
254.19868	59965.2
255.10162	86245.2
255.11612	75109.0
255.13739	101126.1
255.17412	45988.7
256.1055	30887.8
257.08093	26821.7
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257.13028	146317.6
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258.13541	41800.8
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260.09982	71340.6
260.11401	20437.6
260.15207	53176.2
261.091	52520.9
261.11234	309439.5
261.12738	119715.5
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262.11578	69525.7
262.1304	37480.7
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263.10635	147217.9
263.12827	44535.7
263.14319	196988.4
263.17932	108039.5
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333.11172	52670.5
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366.14145	26657.0
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367.17148	30870.8
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370.18945	27633.4
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371.237	84233.5
372.24155	29010.5
373.14417	30001.3
373.16238	26999.4
373.18195	30922.1
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374.25696	34815.9
375.14316	45992.7
377.13882	27312.7
377.15945	20529.1
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380.23004	435231.5
381.20432	89303.2
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382.20944	46498.7
382.24747	26414.4
383.14603	93857.8
383.22098	110747.8
384.15149	37296.8
384.22507	62632.5
385.16266	22875.3
387.16034	41508.1
387.19525	47004.4
387.23154	65157.2
387.26895	26918.3
388.19803	25793.7
388.23706	33388.0
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389.24771	34763.6
390.21652	20941.6
391.1539	54223.0
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393.18491	62232.8
395.16669	25515.3
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396.20462	39399.7
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398.24048	738772.8
399.23038	125879.8
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403.24509	23214.5
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405.242	95924.6
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411.19534	74491.0
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413.2117	56860.2
413.2471	66005.3
414.17923	20660.2
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415.22592	22766.6
415.26343	42454.0
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418.24582	126306.6
419.1705	68087.4
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423.25403	32374.7
429.2056	50297.9
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431.25967	41245.9
431.2955	26209.4
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439.19043	68210.4
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440.19354	58395.0
440.26648	35645.0
441.19067	27743.1
441.24274	74912.6
441.27875	35355.9
442.24725	57939.9
447.3468	41799.1
449.19534	32018.5
453.26492	24279.9
456.29623	24988.6
457.20169	105928.7
457.2731	94756.2
458.20364	86520.9
458.27676	47400.5
459.2532	71998.0
460.25781	49522.9
461.26529	23672.4
463.26254	91658.1
464.26562	84154.6
465.27963	42931.3
466.28082	22358.0
468.26202	50298.3
471.20715	17866.0
475.21109	118713.1
475.284	192475.6
476.21472	87977.7
476.28775	135442.6
477.26382	41109.0
478.26785	54063.2
479.20837	23619.6
481.27356	209772.8
482.27655	101591.6
483.25555	38147.5
483.2879	163339.1
484.25873	31014.7
484.29324	132936.1
485.26736	38928.2
486.27222	31124.6
491.25806	144609.7
492.26007	93759.9
493.22269	177364.4
493.26279	31267.9
493.29501	158485.1
494.22589	65357.4
494.29816	114506.1
499.28543	143385.2
500.28778	115912.6
501.26392	37811.9
501.29913	282736.1
502.30307	191885.9
509.26849	359829.1
510.27173	312702.3
511.23199	138393.5
511.27307	51249.1
511.30682	56766.9
512.23572	86441.0
517.29559	100639.9
518.29901	69162.7
519.30994	250610.4
520.31372	194285.9
527.27911	564048.1
528.28223	353698.2
529.24518	37732.1
529.28815	43781.1
537.32092	102688.6
538.32629	80731.8
545.28967	1045424.9
546.25769	12459.8
546.29297	789873.6
547.29626	92181.2
563.30023	1539957.5
564.30365	999090.2
565.3075	154191.0
566.31683	22500.8
581.31085	982236.1
582.31409	795068.3
583.31702	136744.5
599.32111	328959.3
600.32373	184781.6
601.328	45103.7
617.33356	33349.8
682.3988	19302.3
727.38702	21170.0
745.40021	36065.6
762.40784	139884.4
763.40924	128391.0
764.41235	35811.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YP
PEPMASS=780.417131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 353.1481) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YP
SCANS=4350
ADDUCT=[M+H]+
EXACTMASS=779.4098307034291
FORMULA=N/A
SPLASH=splash10-00ks-0953010000-1031d33c54427e56861d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.04352	2318.4
103.05441	4768.3
104.07078	6945.7
105.03357	5346.8
105.07001	84778.2
106.07338	3248.1
107.04922	21428.0
107.08566	57018.6
108.08897	2460.9
109.06507	15874.3
109.10133	73490.5
111.04417	9680.5
111.08051	5067.8
113.02349	22538.4
113.05991	17520.1
115.03923	6530.1
115.05434	7863.6
117.07	80102.0
118.07321	3379.5
119.04922	6441.8
119.08568	70414.6
120.08883	2432.9
121.02805	2366.8
121.06493	29879.1
121.10132	37328.0
122.10467	2791.2
123.0442	39061.3
123.08049	11537.7
123.11687	26104.6
124.12015	3818.4
125.02346	7721.4
125.05989	8258.6
128.06218	9062.9
128.07071	20688.3
129.05472	2775.6
129.06999	94081.0
130.07349	3215.4
130.07785	5124.8
131.04947	12016.4
131.0808	4293.7
131.08566	74545.4
132.08908	4116.2
133.06488	29606.2
133.10126	44347.6
134.10466	2708.8
135.04405	6352.8
135.0806	13744.7
135.11699	37326.7
137.05986	18315.2
137.09622	4786.0
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138.58595	2453.2
139.03911	334192.8
139.07542	10628.3
139.11165	3593.9
140.04247	13310.1
141.05478	36831.7
141.07002	32852.8
142.07324	3361.6
143.08571	63958.4
145.065	27077.1
145.10135	38760.8
146.08131	110519.7
147.04419	7924.1
147.0804	41785.1
147.08522	2891.9
147.11702	47037.5
148.12033	2371.4
149.05997	35494.4
149.09631	10813.0
149.13272	27149.1
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153.05469	6665.9
153.07018	5943.6
154.37497	2429.8
155.07074	23310.1
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155.08577	46078.3
156.08867	3572.1
157.06491	14229.2
157.10139	43055.1
158.10461	2645.5
159.04433	2650.6
159.06535	4641.0
159.08055	18084.6
159.11124	3897.8
159.11714	36873.6
161.05995	9436.9
161.09644	12651.2
161.13264	48550.5
162.13599	3583.3
163.07562	27612.5
163.11192	7006.8
163.14833	8013.9
164.07903	2407.7
164.09198	14126.8
165.05478	45465.1
165.07002	11148.5
165.09116	37969.8
166.05821	2658.3
166.07832	3332.5
167.07054	147740.7
167.08562	40324.7
168.07402	5853.8
168.08867	3221.3
169.0652	6821.0
169.10139	43759.1
170.10434	2867.0
171.08078	26787.8
171.10971	3312.6
171.1171	62488.2
172.1208	2974.2
173.05992	9177.3
173.09625	14812.9
173.13261	32755.7
174.13622	3898.2
175.07553	16630.9
175.11205	11122.4
175.14822	12243.1
176.07814	3032.9
177.05486	21602.1
177.09117	8114.1
177.12773	6509.0
179.0703	2763.9
179.08568	26678.1
181.05002	2494.8
181.06496	3478.2
181.08629	20577.8
181.10133	54763.0
182.10437	3102.9
183.06538	35318.9
183.08066	19801.6
183.10193	14671.5
183.11691	30015.7
185.05978	4791.6
185.08113	53253.6
185.09628	21348.6
185.13275	38222.3
186.13617	2608.0
187.07542	14548.0
187.11185	7649.1
187.14835	46134.6
188.15256	4800.1
189.09119	18233.6
189.12749	6103.5
189.16391	3661.3
191.0705	24188.5
191.08543	10630.1
191.10695	6215.1
193.08611	8701.1
193.10132	32347.0
195.0806	8342.3
195.11699	41970.2
196.12007	2818.2
197.08099	4012.1
197.09613	19498.6
197.13264	24317.0
199.07552	14197.3
199.11179	19041.1
199.14839	26080.4
200.15215	3721.0
201.09114	16305.3
201.12746	9539.6
201.16373	18484.7
203.07039	4774.4
203.09218	4612.3
203.10645	5167.1
203.14272	3126.3
205.08624	8133.4
205.10109	26942.5
207.08055	7102.6
207.10236	14070.9
207.11707	38800.7
209.0811	42740.8
209.09615	15672.2
209.13281	18593.1
210.08537	2977.1
211.07527	7869.2
211.11192	12196.9
211.1483	37009.6
212.11574	3308.3
212.15186	4485.4
213.09152	11218.6
213.1275	7085.3
213.16418	21315.4
214.16655	2740.8
215.08569	2677.4
215.10716	10970.0
215.14267	2465.3
217.08636	14165.9
217.10139	11313.2
217.15883	4282.8
219.08051	3565.4
219.10194	8705.1
219.11734	29810.7
220.12064	3436.0
221.09662	11814.3
221.1328	42321.9
222.13649	3166.5
223.07576	5695.5
223.09662	4867.8
223.11206	25028.1
223.14873	18854.7
225.09125	16809.5
225.12801	13663.9
225.16412	21276.1
226.16759	3631.2
227.09123	4197.6
227.10695	10251.7
227.14317	11160.7
227.17972	56243.1
228.18381	2570.8
229.08572	3270.9
229.10149	6003.3
229.12199	5072.4
229.15895	4702.7
230.16333	2695.1
231.10216	11618.4
231.11707	16572.5
232.12225	3279.2
233.08076	5245.7
233.09615	8574.7
233.11757	4717.4
233.13277	18518.6
233.15266	3416.8
235.09682	89312.6
235.11186	13765.7
235.1483	18984.5
236.10002	6964.7
236.15149	2651.1
237.09111	10189.1
237.11218	3779.3
237.12773	12299.7
237.16432	20749.5
239.10704	15361.7
239.14343	9274.3
239.17987	8802.9
240.11086	2963.7
241.08646	5243.6
241.10184	2416.5
241.12239	24786.8
241.15912	12902.6
241.19536	31511.9
243.10181	11405.3
243.11682	4601.7
243.13847	5606.8
243.17444	3033.1
244.10533	4587.7
244.12357	3459.0
245.09724	3178.6
245.11972	3379.2
245.13264	13838.3
247.09744	3117.1
247.11197	12202.4
247.13617	3186.5
247.14822	13380.7
249.09155	6813.2
249.11244	8936.0
249.12769	23824.3
249.16409	10285.9
251.09363	3985.8
251.10686	17461.5
251.14355	11345.4
251.17992	15639.6
252.14624	3557.2
253.08615	3055.5
253.10732	49815.1
253.12238	13405.5
253.15887	5792.4
253.19553	9730.0
254.11057	3599.2
255.1017	7164.0
255.11516	4212.0
255.1384	9586.1
255.17441	13917.3
256.17801	3984.5
257.11743	9434.1
257.13278	11211.8
257.15359	4845.9
257.19006	4050.6
259.0968	16512.2
259.11011	5271.1
259.13416	4586.8
259.14819	11281.8
261.09155	4797.3
261.11218	23362.9
261.12778	6938.0
261.15021	3740.0
261.16391	14682.0
263.10681	8800.6
263.14325	21339.1
263.17978	15406.2
265.12259	15859.8
265.15903	7899.4
265.19528	5012.8
267.10178	5790.7
267.11606	2773.0
267.13818	18764.5
267.17438	5502.7
267.21021	4234.1
269.10345	3057.2
269.11774	13036.6
269.13153	4655.6
269.1543	7945.4
269.19025	8729.2
271.09723	3648.4
271.13379	4146.5
271.14838	8689.2
271.16916	2669.2
271.20563	5564.5
273.09003	2863.8
273.112	6748.8
273.12769	11904.2
273.16403	6238.6
275.09167	9045.0
275.10696	5789.2
275.12778	9351.2
275.14294	7388.6
275.17978	11525.5
277.10818	4423.8
277.12271	14694.3
277.15878	10407.5
277.19516	20752.1
278.12677	2740.7
279.12292	24387.7
279.13879	8666.2
279.17484	12486.0
279.21109	7385.4
281.11737	5636.5
281.13242	3047.4
281.15405	8409.3
281.19025	8399.8
283.09717	3980.8
283.13297	6698.7
283.14771	2999.5
283.16953	7265.2
285.11255	5615.7
285.1272	3632.7
285.14963	4336.5
285.16403	5589.3
287.09222	13127.9
287.10553	2977.4
287.12787	18884.4
287.14325	9347.9
287.17981	10304.3
288.14737	2857.4
289.12219	7418.2
289.14395	3779.6
289.15921	11242.0
289.19543	11383.7
291.13821	23145.7
291.17502	5388.3
291.211	9900.7
293.10178	6381.5
293.11746	6518.7
293.15366	9676.2
293.19025	9669.9
293.22705	4874.3
294.19519	2586.8
295.13257	11528.2
295.17007	4892.5
295.20609	11261.4
297.11182	3207.1
297.13312	26890.8
297.14941	5160.7
297.16705	4889.4
297.185	28634.5
298.18863	5366.8
299.12808	8894.2
299.14349	4708.2
299.18008	3661.6
301.12283	6159.8
301.14297	6257.2
301.15988	5846.1
301.19574	9109.1
303.12311	2970.7
303.13879	11326.8
303.17517	10720.8
303.21127	9324.8
305.10199	17339.1
305.11758	5268.1
305.15329	11094.6
305.1908	24003.2
306.10544	4537.5
306.19382	3389.1
307.11731	3504.3
307.1329	7191.4
307.15353	3187.2
307.16962	19911.6
307.20599	5370.8
309.14868	26888.4
309.16528	3567.5
309.18506	6795.5
309.22113	5506.5
311.11237	3459.4
311.12793	5664.6
311.14542	3191.5
311.16473	10336.0
311.20068	29766.1
312.20419	4476.5
313.12354	4020.8
313.14319	9856.8
313.15988	3031.5
315.13855	5232.1
315.17563	3075.9
315.21136	4870.6
317.11679	2756.4
317.15378	8634.7
317.19003	8637.8
319.13321	9107.7
319.16965	6166.4
319.20636	22642.4
320.20929	3616.9
321.09726	5625.7
321.14856	9062.3
321.18491	17054.9
321.22128	13853.5
322.18884	5407.5
323.11264	25592.4
323.12784	3189.4
323.16486	5245.2
323.20099	21302.9
324.20541	3316.5
325.14331	5291.3
325.16046	5373.6
325.18051	6269.5
327.14026	2435.9
327.15897	58884.6
327.17737	3294.2
327.19504	2765.9
328.16238	6008.0
329.13721	3840.0
329.15411	5143.5
329.19061	5619.1
331.13367	4026.2
331.15228	2829.6
331.16974	6632.0
331.20541	3567.5
333.11185	3877.3
333.14801	3570.8
333.18521	9293.9
333.22116	7030.3
335.12747	3324.0
335.16394	6695.4
335.20105	8838.6
335.23758	3607.3
337.14334	5352.4
337.17911	4884.1
337.21548	12116.9
338.14606	2687.9
339.12259	4920.5
339.14032	3890.8
339.19586	6742.8
339.2124	4811.9
339.23074	4155.1
341.1387	9434.5
343.16998	6761.3
343.20554	3317.6
345.14859	4532.1
345.18497	6301.6
345.22205	4452.5
347.12823	5319.4
347.16446	8632.9
347.20096	24612.8
349.14474	3558.6
349.17969	6017.9
349.216	3941.1
351.15921	5589.9
351.19565	8462.6
352.19684	2675.9
353.17407	4779.6
355.15253	4113.7
357.22205	3671.3
359.12799	4194.6
359.16504	4431.4
359.19958	3188.1
361.1438	4544.9
361.17981	4524.0
361.21674	11244.5
363.15921	7037.5
363.19583	8151.7
365.1377	5659.9
365.17484	6189.3
365.21127	61649.3
366.21469	10952.9
367.22534	3155.6
368.19501	2744.5
369.186	6102.4
369.20721	5959.6
371.16568	4494.1
373.2157	2891.6
375.15994	3183.1
377.2121	3694.7
379.19101	5481.4
379.22665	13871.1
381.20688	6141.7
383.14893	4012.6
383.22189	145711.7
384.2258	19886.8
385.216	9981.1
387.16098	4330.0
387.19354	6056.5
387.23264	3537.4
389.17523	2886.7
391.15472	5405.3
391.19122	2965.6
391.22687	4251.9
393.18454	4509.6
395.22202	4139.1
397.20157	8148.3
397.23645	23945.9
398.24072	3903.1
399.16031	4474.1
401.1597	6393.1
403.22595	14244.8
405.20834	4722.0
409.21481	3895.9
409.23843	5017.3
411.19479	6488.6
413.17712	3868.6
413.20926	5424.0
417.1713	2964.0
417.24231	5370.2
419.16888	7755.4
421.23679	18961.2
427.19022	2749.4
427.22769	5840.2
431.2215	5942.8
431.29205	2881.7
435.2547	6705.2
439.19073	5582.1
440.19409	2981.4
441.19009	3932.1
443.25662	5595.5
445.23743	2613.5
449.24725	3858.6
451.26242	3832.4
457.20166	6989.2
457.27499	3964.5
461.26929	12388.5
462.271	3517.4
463.25055	3787.8
467.25864	9146.1
469.24033	3083.9
469.27383	10532.0
471.25195	3675.1
475.21091	10820.5
475.28387	6553.4
476.21552	2701.3
477.24084	5578.8
479.28015	15611.8
481.27399	4355.6
483.28979	5658.7
485.26617	8534.0
487.24976	4468.6
487.28421	17742.3
488.28677	4067.7
489.26318	3386.1
491.25711	3466.5
493.22253	10881.8
493.29553	5559.6
494.22467	4262.1
495.2529	18767.2
497.28955	4116.0
499.28302	7674.2
501.30014	11224.2
502.29926	2815.3
503.2785	5312.5
505.29541	25742.1
506.29849	4231.6
509.26883	8804.0
511.23135	14678.5
513.26398	38596.1
514.26447	7124.2
519.27582	4775.6
519.31055	12293.9
523.3042	9352.0
527.24329	3988.5
527.27887	13471.5
531.27429	62189.4
532.27899	13767.6
537.32141	4732.1
545.25201	5415.8
545.28973	30090.6
545.32837	3375.5
546.29327	4873.8
549.28485	119386.5
550.28821	18661.4
561.28198	2991.6
563.2627	9243.7
563.30096	46384.1
564.30334	10364.2
567.29596	79219.6
568.29694	14861.0
581.27875	2708.1
581.31219	22413.8
582.31506	5744.9
585.3067	25890.5
586.30981	2938.7
599.32117	6732.8
682.39447	4160.4
700.4054	5319.0
739.86218	2901.4
748.38892	8850.9
749.38928	3068.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YQ
PEPMASS=780.422122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 353.1531) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YQ
SCANS=4351
ADDUCT=[M+H]+
EXACTMASS=779.414821718145
FORMULA=N/A
SPLASH=splash10-0670-0952010000-fe60fbbb3603aff6bc2a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
104.07039	1886.7
105.06995	27512.3
107.04919	14560.9
107.08556	18733.1
109.06482	10940.7
109.1012	28113.7
111.04411	10487.0
111.15195	2037.1
113.02319	13733.8
113.05956	3818.5
114.4933	1853.0
115.05421	6020.7
117.06989	35758.2
119.04906	2824.1
119.08554	25820.8
121.06482	13681.2
121.10116	16798.0
123.04408	16335.7
123.08056	6879.3
123.11691	14684.5
123.99773	1761.6
125.02345	3196.3
125.05978	5893.2
127.03861	2123.5
128.06216	2793.0
128.0706	7912.7
128.11221	1934.0
129.0699	43463.6
130.07811	2118.3
131.04912	5737.2
131.08554	25008.4
133.06483	19271.0
133.10109	14762.2
135.04416	15313.8
135.08052	4273.0
135.11687	9871.4
137.0598	8379.2
139.03897	91833.5
139.07529	2655.9
140.04221	3705.9
141.05461	14001.1
141.06972	14984.5
142.07794	2588.9
143.08565	23554.7
145.06468	10195.5
145.10146	16667.5
145.7075	1876.9
146.08119	33810.5
147.04427	3997.5
147.08034	19336.4
147.11702	21068.4
149.05974	15218.3
149.09627	4177.0
149.13242	11017.0
151.03883	3710.5
151.07556	6616.7
153.05466	4683.0
153.06999	5508.6
155.07028	8464.3
155.08563	28489.2
157.04951	2861.4
157.06491	11374.4
157.10132	23524.6
159.08057	8952.6
159.11684	16435.4
161.05968	9876.9
161.09618	3963.7
161.13255	15570.7
163.03896	17923.0
163.07532	13192.2
163.14809	4031.5
164.07864	2505.3
164.09193	5530.0
165.0181	4082.6
165.05461	18577.8
165.06976	3295.1
165.0909	20333.8
166.07797	3355.8
166.09428	2769.0
167.07036	58577.2
167.0853	19478.0
168.07375	2996.7
169.0649	2905.8
169.10127	23209.9
171.08044	7510.4
171.1169	30288.1
172.11987	3032.4
172.3053	1894.5
173.06004	4078.6
173.09618	6865.5
173.13248	13026.9
175.07565	9507.1
175.112	2057.1
175.1481	6837.4
177.0546	11307.0
177.09074	4355.8
179.06989	4847.7
179.08545	14574.4
181.04976	12067.1
181.06479	1984.6
181.0858	5763.4
181.1012	24235.1
182.10454	2587.8
183.06543	10753.3
183.08032	7970.4
183.10149	10495.6
183.11707	13179.7
185.05954	2197.3
185.0808	22802.8
185.09612	4830.1
185.13283	11865.6
187.07498	3580.5
187.11197	5268.3
187.14799	10761.2
189.0909	8467.0
191.03366	4248.2
191.07048	10877.2
191.08549	2925.7
193.08617	3844.4
193.10086	11941.9
195.08043	5688.2
195.11664	17474.9
197.08102	4607.5
197.09593	7223.4
197.13264	13177.4
199.06009	4163.2
199.07518	5186.8
199.11166	8249.6
199.14766	11606.5
200.07886	3059.2
201.09091	4691.9
201.1272	6488.3
201.16412	11096.8
203.07043	2682.8
203.10669	2489.6
203.14267	2040.3
205.08577	4434.1
205.1012	11445.0
207.06497	2220.1
207.08044	2490.6
207.10161	7636.5
207.11694	11191.6
209.0809	18226.2
209.09607	5065.4
209.13306	9375.9
211.07542	2230.6
211.11201	4397.0
211.14825	18539.0
213.09076	6673.4
213.12749	4541.0
213.16377	10879.8
214.16695	2716.6
215.07008	2608.6
215.10707	3619.9
217.08604	3407.0
217.10156	4251.2
217.12236	2284.5
219.10179	4534.5
219.11691	10930.3
221.0811	2066.0
221.09618	5580.0
221.13245	12243.2
223.04913	2047.7
223.05911	4943.5
223.09657	2641.7
223.11221	10950.1
223.14787	5319.5
225.07547	2469.1
225.09114	4930.0
225.12671	2864.1
225.16379	14007.6
226.16864	2909.4
227.10684	5754.5
227.14322	3536.4
227.17952	13757.4
231.10184	4133.2
231.11751	5624.0
231.13861	2444.6
233.08049	2752.6
233.09637	4844.2
233.13228	3787.9
235.09662	26263.7
235.1114	5472.5
235.14803	6985.8
237.09116	4495.9
237.12732	5537.3
237.16393	14121.8
239.1069	4683.0
239.14273	3151.5
239.17972	4912.8
241.08537	3166.3
241.12241	20945.9
241.15907	3340.0
241.19493	17075.4
243.10243	3903.7
243.11664	3474.6
245.11974	2288.6
245.13293	5635.8
247.11139	4955.9
247.14813	3805.7
249.07559	6861.9
249.09061	3230.4
249.11378	3460.6
249.12769	8413.5
249.16356	5487.0
251.09138	3611.5
251.10648	7405.4
251.14294	3617.6
251.18005	11162.9
253.10721	32254.4
253.12152	3853.5
253.19498	5717.7
255.10126	3001.0
255.13762	3040.5
255.17464	12499.3
259.09662	11720.3
259.11087	3820.5
259.13251	2765.9
259.14801	5277.4
261.11237	8556.2
261.12701	3616.8
261.16394	4465.8
263.10638	3369.2
263.1431	9623.3
263.17996	5691.6
265.12225	6781.4
265.1586	5017.8
267.08649	10343.5
267.10007	3002.7
267.13788	7290.6
269.11743	2571.9
269.18954	5708.1
271.13263	3225.5
271.14828	3369.7
271.20538	4463.3
273.12686	4343.0
273.16238	2811.8
275.09146	6730.7
275.10599	4181.9
275.17941	6391.3
277.10727	2957.2
277.15784	2416.7
277.19482	6554.8
279.10159	2811.6
279.12271	9280.2
279.13806	3098.0
279.17487	7079.1
281.11746	5146.9
285.09653	4793.8
285.14774	2238.1
285.16422	5108.5
287.09186	4403.4
287.1275	3337.2
287.14212	2479.2
287.18048	4453.9
289.1218	5443.3
289.19495	4422.0
291.13806	7604.4
291.21075	3771.6
293.10211	3858.0
293.11722	4737.7
293.15378	2986.5
293.1897	6797.9
295.17026	2259.7
295.20587	4130.1
297.13354	10443.9
297.18491	24362.0
298.18747	2566.3
301.1055	2111.8
301.1954	3981.9
303.13736	2300.2
303.17447	7252.5
305.10199	9389.9
305.11746	3648.0
305.15372	4429.8
305.19031	6184.1
307.13284	3169.6
307.16904	10472.5
309.14877	8633.6
311.20068	22154.9
312.20477	3678.1
315.13907	3508.2
317.15424	3352.6
317.19022	3542.2
319.08087	3801.9
319.1687	4454.8
319.20596	15588.3
320.20959	2447.9
321.18512	11141.1
323.11282	9924.9
323.19919	4174.3
325.17865	3173.4
327.15848	15474.8
329.15344	3092.0
331.16983	3799.9
333.22083	4300.3
335.12775	3656.6
335.20065	3871.6
335.23715	4431.0
337.09125	2967.8
337.21667	5851.8
339.1579	2497.8
339.19589	3261.5
341.13821	3462.0
343.20676	3027.3
345.18494	7897.7
347.12906	2694.8
347.2009	8877.5
349.18024	4221.8
351.19403	2436.7
353.20926	2350.9
353.24716	2491.0
355.20743	2898.3
359.16376	2350.8
361.21744	6586.5
363.19592	4132.1
365.21057	12986.5
367.18945	2812.9
373.17938	3682.4
379.22665	14905.3
380.22955	4213.0
381.20547	3226.6
383.14871	3198.3
383.22137	12633.4
391.1911	22545.4
392.19385	3703.7
393.20639	2530.2
397.23679	21004.6
398.23978	2738.0
401.15863	2629.3
405.24115	2698.2
409.20062	6870.3
411.19562	3344.6
415.22595	2401.1
417.207	2733.0
417.2435	4001.3
435.21768	2751.2
435.25418	3609.9
447.34644	2615.5
457.1994	2724.9
457.27286	2116.9
475.21259	3012.1
481.27423	5604.9
493.22116	2983.2
493.29315	4431.4
499.28458	3700.9
501.29871	7769.0
502.30396	2366.1
509.26755	9297.4
510.27295	2182.2
511.23196	3247.2
513.26526	3165.6
517.29486	3065.7
519.27429	2409.4
519.30951	7861.5
527.24329	3946.3
527.2771	13192.3
528.24445	2700.6
528.28064	3494.8
531.2735	6697.3
537.32001	3164.1
543.22198	5205.1
545.25201	8893.5
545.28973	26410.1
545.32733	2306.0
546.25604	2693.8
546.29224	6559.2
549.28387	8641.2
550.28973	3995.0
563.26276	14163.6
563.30017	29384.2
564.26544	6604.2
564.30481	7616.7
567.29358	8446.0
581.27203	14757.7
581.31293	13769.3
582.27594	4543.4
582.31592	3538.2
599.28595	16970.2
600.28857	6109.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YR
PEPMASS=780.452077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 353.1831) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YR
SCANS=4352
ADDUCT=[M+H]+
EXACTMASS=779.444776824511
FORMULA=N/A
SPLASH=splash10-01r6-0952101000-2ff4f8a18e6eedf86fc3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.48055	9134.1
103.05421	40477.0
104.22618	9926.7
105.06992	632773.9
106.07333	19811.3
107.04919	123071.1
107.08556	517375.1
108.08894	20206.4
109.06161	9765.6
109.06479	53384.9
109.10121	534636.5
110.10475	21920.8
111.0441	222687.2
111.08046	101059.5
111.11688	22073.3
113.02332	331132.2
113.05952	22003.1
113.09608	114094.1
115.05429	61943.7
116.06206	17149.5
117.06986	502809.7
118.073	25469.3
119.04916	17121.5
119.08556	559804.4
120.08884	23596.3
121.02838	10757.9
121.06482	88019.1
121.10118	431395.3
122.1046	21918.9
123.04395	113056.7
123.08046	302289.1
123.11684	197275.5
124.08387	19293.0
125.02332	13931.3
125.05979	168867.4
125.09608	217430.2
127.07531	12771.9
127.11177	50239.6
128.06184	64096.3
129.05457	152671.5
129.06985	536136.2
129.34053	11924.5
130.07326	30461.6
130.07777	24394.3
131.03383	21803.1
131.04895	56375.1
131.08554	543216.4
132.08891	23710.0
133.06482	229769.0
133.10117	464227.6
134.10445	24036.3
135.04417	27479.7
135.08041	103732.9
135.11679	397961.5
137.02338	26264.7
137.05959	44637.0
137.09621	69054.6
137.13246	72055.4
139.03897	644949.2
139.07526	25143.3
139.11186	84993.2
140.0423	15211.5
141.05464	29917.7
141.06981	127460.5
141.09088	85555.3
142.0778	31892.3
143.04912	15028.3
143.07045	87704.9
143.08559	429843.6
144.08858	14296.1
145.06479	144462.2
145.10123	618839.2
146.1041	25118.5
147.04419	21739.0
147.08046	461562.8
147.11684	345918.6
148.08383	26301.8
148.12009	25473.4
149.05988	151886.5
149.09619	142051.7
149.13258	158318.2
151.03905	20142.2
151.07542	170363.6
151.11185	274175.4
151.14862	18170.3
152.11548	16351.6
153.05418	14937.3
153.06987	44114.0
153.091	11056.6
153.1274	14891.9
153.3577	11894.0
155.03387	31058.8
155.07948	23369.7
155.08559	320889.0
156.08846	21706.0
157.06516	60025.8
157.10129	466233.9
158.10472	40466.3
159.08057	105018.9
159.11696	443115.2
160.1203	33128.2
161.05975	44243.7
161.09631	98075.3
161.13254	320169.4
162.13586	26057.2
163.07556	54118.6
163.11183	48978.6
163.14825	130691.7
164.07137	11145.6
165.05487	57142.1
165.07001	42845.0
165.09114	526131.8
165.12741	36616.5
166.07829	19367.3
166.09476	26930.2
167.07042	79385.5
167.08554	171641.7
167.10687	23962.0
169.0649	19750.0
169.086	265087.1
169.10126	348510.0
170.08977	11005.4
170.10426	15055.6
171.08051	123269.9
171.11691	354595.6
173.0452	18667.3
173.05978	39975.4
173.09612	104571.5
173.13261	293408.3
174.13589	12062.3
175.07547	234548.7
175.11192	50340.7
175.14824	239335.0
177.05484	33864.6
177.09113	61801.5
177.1277	55069.6
177.1638	34213.1
178.07794	17555.6
179.0704	39573.9
179.08557	112728.6
179.14342	26234.3
180.09377	12837.4
181.05043	12889.4
181.06503	20104.5
181.08592	40643.0
181.10127	313528.7
182.10385	16163.1
183.06528	96413.2
183.08041	94118.1
183.10143	42274.1
183.11684	290728.7
184.08321	11303.2
184.12025	19982.1
185.05962	21497.0
185.08128	10762.2
185.09615	117691.2
185.13251	331775.2
186.13513	13652.9
187.07538	84041.1
187.11182	87003.9
187.14816	207800.7
188.15123	19279.4
189.09109	195175.8
189.1272	36296.1
189.16428	77475.9
191.07014	108051.5
191.08521	38901.9
191.10649	75769.7
191.14264	50228.0
193.08597	1368502.8
193.10109	139060.1
193.15819	17310.1
194.08908	106151.2
194.10855	12078.3
195.0652	19040.5
195.08047	66919.8
195.10225	17052.9
195.11676	263184.8
196.11945	17493.8
197.05942	13803.1
197.0811	30964.5
197.09624	128569.6
197.13243	245978.0
199.07535	85825.5
199.11168	123174.9
199.14813	217927.5
200.15129	21283.7
201.09099	108269.0
201.1274	88193.9
201.16379	125705.2
203.07063	18530.4
203.08604	17490.4
203.10648	60178.1
203.14299	48421.1
203.17944	34038.6
205.08606	100118.5
205.10118	112920.7
205.15845	22603.8
207.0804	34695.9
207.10159	82185.6
207.11685	217005.4
208.12027	14292.5
209.08096	231778.1
209.0957	74613.3
209.11717	39840.0
209.13252	205302.8
210.0842	15769.9
210.13527	18324.9
211.07527	37493.7
211.09654	729305.2
211.1115	185193.7
211.14822	175445.7
212.0999	49321.4
212.11591	19657.1
212.15175	14214.1
213.0909	94594.3
213.12756	136748.3
213.16385	162295.4
215.0916	15642.6
215.10669	91410.3
215.14354	81665.1
215.17955	70661.2
217.08615	136139.5
217.10129	36511.1
217.12245	33862.3
217.15877	20655.9
218.08957	15837.0
219.08075	11928.4
219.1017	67891.0
219.11711	160036.4
219.17491	14718.0
221.08138	46432.7
221.09602	67161.9
221.13269	192210.5
222.13544	14825.4
223.07549	19618.5
223.0968	23416.3
223.11176	131787.3
223.14838	161949.9
224.11885	12169.6
225.09123	86565.2
225.11194	17801.1
225.12735	106487.7
225.16394	138417.4
227.09181	89137.8
227.10704	81450.0
227.14339	81577.5
227.1795	125610.2
229.10738	427169.8
229.12206	53505.5
229.15894	42282.7
229.19518	18301.1
230.11038	19386.9
231.10219	50165.9
231.11703	97109.3
231.13741	16441.1
231.17462	23297.8
233.08131	29821.9
233.09637	46165.4
233.11754	51950.1
233.13252	138680.4
234.13675	12801.6
235.0768	15286.0
235.09663	236505.6
235.11157	73978.4
235.1337	18528.7
235.14813	128749.2
236.10001	17062.1
237.09105	69920.5
237.11195	17852.7
237.12741	106769.8
237.16371	97924.6
238.16736	16020.0
239.09268	23592.9
239.10666	182763.2
239.14325	74108.8
239.1796	84125.4
240.18344	18376.2
241.08586	19962.1
241.12234	129575.1
241.15891	45821.3
241.1949	71817.3
243.10208	75323.8
243.11717	45198.2
243.1382	34556.0
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245.11755	52064.4
245.13263	112013.6
245.1902	18819.7
247.09868	12772.4
247.11169	65962.5
247.13583	15704.5
247.14821	136342.2
248.15242	20213.1
249.09113	30171.3
249.11392	15904.3
249.12752	112405.7
249.15083	21811.2
249.16371	119118.7
250.13159	13722.2
251.10686	143770.7
251.12794	38573.4
251.1432	104376.8
251.17923	118931.9
252.18626	12733.9
253.10727	69458.3
253.12248	106717.1
253.15891	45301.1
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254.19754	14280.1
255.10187	37413.7
255.11557	17555.8
255.13815	61771.6
255.17479	25970.5
257.11728	169875.7
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259.09708	15896.4
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259.13269	39525.2
259.14804	75610.5
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261.09149	16717.8
261.11261	388220.7
261.12732	75826.1
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262.11618	17234.2
263.10727	56660.5
263.12903	20161.2
263.1431	94589.9
263.17981	72236.9
264.18347	12883.9
265.12219	79008.8
265.15854	69834.4
265.19516	61425.6
267.10178	26466.7
267.12436	18321.7
267.13797	103007.3
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267.21054	35610.7
269.11771	78189.0
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269.1543	22193.1
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270.12091	12725.7
271.11334	13713.3
271.13269	59834.1
271.14853	53822.9
271.20581	76126.2
273.11356	21734.4
273.12759	45997.5
273.15018	22954.4
273.16379	67427.5
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275.12808	104378.2
275.14313	79992.2
275.17923	92449.6
277.10806	21711.8
277.1225	79468.0
277.14468	17292.9
277.15802	51893.1
277.19513	42875.9
279.12314	546757.4
279.13803	93382.1
279.17389	67283.9
279.211	39505.1
280.12692	60188.0
280.1402	19856.4
281.11783	69212.5
281.13184	18725.5
281.15302	63938.5
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283.13312	67624.4
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285.14966	20902.6
285.16388	62897.8
287.12802	56648.0
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287.16589	12912.2
287.17859	54738.1
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289.1582	68324.2
289.19513	45272.5
290.12567	13969.8
291.13791	92116.3
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291.21048	69673.9
292.14023	13488.7
293.11734	27119.1
293.13766	40113.7
293.15387	103486.5
293.19043	52716.9
293.22684	31744.1
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297.11264	10740.9
297.11581	14299.6
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299.14346	23951.1
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299.17938	44287.5
300.18301	18563.7
301.10675	31041.8
301.12244	26950.8
301.14322	46615.1
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301.19507	32055.9
303.12271	176976.6
303.13818	68233.5
303.15762	19935.4
303.17419	79101.2
303.21072	28432.8
304.12604	31553.4
305.13812	41724.5
305.15363	74410.6
305.18967	32291.6
306.15787	17002.8
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307.15283	12406.5
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307.20593	21528.2
307.24203	19468.8
309.1485	127182.9
309.16437	25359.1
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311.12738	31123.7
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311.23785	14508.6
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349.12561	62862.3
349.14459	48929.1
349.17953	61813.7
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353.24728	104290.9
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355.24243	13659.5
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367.18933	23441.4
367.24265	19547.1
369.16891	26107.2
369.22241	17921.7
371.20279	52141.0
371.23859	15289.7
373.18011	29201.8
373.21637	34432.6
373.25235	25916.2
375.16125	12796.5
375.19629	28481.6
375.2681	42300.3
376.27234	12408.5
377.17529	44622.4
377.21075	41535.1
377.24741	178130.0
378.2153	16331.9
378.25009	28325.4
379.1546	26454.1
379.18997	15634.0
379.22601	24779.1
381.18527	19300.9
381.20572	17865.6
381.25793	21116.9
383.23749	23480.3
385.16345	64586.5
385.21631	27283.0
385.25262	45148.7
387.15915	21844.8
387.19498	29253.5
387.23239	97264.9
387.27045	19481.9
389.2117	78247.7
391.15448	28623.7
391.19049	63224.0
391.22693	25462.9
393.20511	25192.2
393.27878	16450.0
395.19958	14671.9
395.25845	76867.8
397.17874	13098.8
399.19519	16022.2
399.23242	22410.3
399.26855	45700.8
401.21213	16726.6
401.24704	62460.8
401.28363	48624.7
403.17557	43021.7
403.22803	14341.2
403.26352	75923.9
404.26624	23747.7
405.16974	36910.3
405.20566	24279.3
405.24243	49049.8
407.22083	171154.4
408.22537	25114.2
409.16455	37812.2
409.20016	15891.5
409.25177	14543.5
413.2113	34191.3
413.24744	34979.9
415.17578	38804.5
417.16965	24499.2
417.20612	17522.9
417.27988	38460.8
419.25824	61666.7
419.29443	76207.0
420.26108	19735.6
421.186	42301.2
421.27213	18226.0
423.18045	25649.3
425.23132	18539.8
425.25073	17588.4
427.17508	33234.3
427.26346	99425.8
428.26654	34433.7
431.18646	16520.2
431.21878	14267.5
431.25806	17516.6
433.18597	33958.3
433.23822	14357.3
437.19711	16986.5
439.22614	16131.8
441.19058	32527.0
441.2428	29124.0
441.27756	18021.5
443.25754	38901.2
445.18539	22079.5
445.27426	247860.4
446.27786	62119.9
447.2908	16933.9
449.19635	25637.5
451.21283	16351.1
453.24213	37445.8
455.22385	16675.5
457.23984	17616.9
457.30975	14084.6
459.20035	15676.4
459.25348	33582.0
461.26904	16683.2
463.28378	374792.3
464.28574	58975.7
465.20499	15984.6
465.27704	16824.4
466.2796	15406.0
469.2254	28131.2
471.2536	55697.8
473.3063	11842.5
475.28152	16663.8
479.27762	16497.0
481.29105	53392.7
482.30069	14664.6
483.21664	29166.1
483.28824	33455.4
483.32263	16014.9
487.23352	39741.5
489.2644	40134.0
491.29578	38563.4
501.22852	25171.6
501.29974	28381.5
501.33679	28819.6
503.3165	13477.4
505.24377	74747.5
507.2742	20632.7
509.30536	82757.9
510.30911	16436.7
519.23657	23075.1
525.26135	16172.5
525.2981	15915.5
525.33429	17290.0
527.31592	125159.6
528.31757	35110.3
533.25824	16583.5
535.28369	34135.8
537.24713	46340.6
543.31018	13515.0
545.32721	148114.9
546.33008	29287.0
551.27423	14107.3
553.29382	43703.2
555.26086	15221.6
555.30609	12248.1
559.26599	19075.5
563.27179	15450.8
563.33655	60476.8
567.34601	20437.6
569.28802	25001.5
571.30536	21215.1
573.32831	15285.3
575.3512	20672.4
581.28845	55839.9
585.36023	24219.1
587.29834	31872.7
589.31573	21398.7
591.34241	34303.5
593.3244	28548.6
593.36182	32439.3
599.30219	66486.6
600.30023	19768.1
601.32678	28882.5
603.36884	19054.9
605.30957	28340.2
609.30707	13828.9
609.35724	37823.9
611.37512	68398.4
612.37769	18578.7
617.30994	85734.9
618.31281	27317.1
619.34131	65599.1
620.3443	26503.2
621.3772	31787.9
623.32111	20250.4
627.36871	25158.8
629.34332	28767.3
629.38739	97410.9
630.38727	22621.9
635.31989	73865.8
636.32245	19627.5
637.35181	174508.3
638.35522	44513.4
645.37714	12416.3
647.39966	65177.6
648.39972	20283.2
655.36298	365703.9
656.36603	110972.0
665.40924	15581.5
673.37354	548438.8
674.37805	152012.9
691.38422	516591.8
692.38904	123099.6
709.3949	158154.9
710.39673	52178.7
727.40631	113659.7
728.40662	38477.8
775.63647	18805.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YS
PEPMASS=782.39462
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 355.1256) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YS
SCANS=4353
ADDUCT=[M+H]+
EXACTMASS=781.387319759389
FORMULA=N/A
SPLASH=splash10-05u2-0972110000-d0926a17e9d4567194f5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05412	12191.7
105.06635	8033.7
105.06984	137913.5
106.07304	11983.1
107.04908	54861.4
107.08544	92217.6
108.05251	6415.3
108.08865	11935.3
109.06472	54336.6
109.10113	112641.7
109.88049	3541.5
110.10444	6283.5
111.04407	24199.4
111.08028	17956.2
113.02316	29587.5
113.05956	43525.1
115.03873	3960.1
115.05389	15531.9
117.06979	143347.4
118.07303	14603.5
119.04905	19882.1
119.08546	89291.3
120.08897	8194.4
121.02851	4519.8
121.06464	38588.9
121.10105	55341.3
122.10423	7368.9
123.04391	280191.8
123.08028	9281.0
123.11658	25019.6
124.04748	7665.8
124.12022	6717.1
125.02305	6052.9
125.0596	18167.3
125.09628	6538.1
127.03879	10476.4
128.06197	17668.2
128.07039	7662.9
129.06973	153840.6
130.07321	11143.8
131.04892	41538.1
131.08542	111393.6
132.08873	13148.8
133.06467	48345.8
133.1011	86220.8
134.0679	7913.9
134.10419	7675.0
134.64191	3144.8
135.04376	22954.0
135.08032	19020.5
135.11664	53490.0
136.1203	3754.8
137.05968	33359.6
137.09584	5661.7
138.06323	3286.0
138.71318	3563.0
139.03883	82134.0
139.0752	21289.5
140.04214	14942.0
141.05449	169467.9
141.06963	61606.4
141.3736	3791.1
142.05804	6131.0
142.07272	8575.3
143.08543	114031.6
144.08885	10714.7
145.06476	47805.1
145.10106	76240.4
146.08105	48552.7
146.10408	10529.3
147.04387	74745.0
147.08035	46007.4
147.1167	98199.8
148.04752	6415.7
148.08356	4300.9
148.1199	12844.8
149.02328	4476.4
149.05963	52257.9
149.09593	15673.3
149.13234	28590.2
151.03885	46984.1
151.07538	23078.6
153.05453	27918.2
153.06975	23805.5
153.09082	14122.2
154.07817	4288.3
155.07016	36175.8
155.0854	157052.7
156.08861	12923.8
157.06482	30432.3
157.10112	114377.5
158.10455	10654.3
159.04367	11341.4
159.06525	39145.6
159.08025	39078.5
159.1102	2544.1
159.11673	70615.5
160.08362	4295.0
160.11986	12879.9
161.05954	33889.6
161.09619	23215.7
161.13231	58247.8
162.13571	6144.2
163.03889	18308.3
163.0752	83169.2
163.11172	10268.8
163.14832	5242.6
164.07903	7973.4
164.09152	7295.9
165.05453	199222.2
165.06961	12576.6
165.09076	26107.4
165.74426	3858.2
166.05774	16078.3
166.07755	12399.2
166.09415	6810.3
167.07028	42655.0
167.08549	71190.3
168.07356	9697.7
168.08826	7804.3
169.04939	45237.4
169.0645	10289.7
169.0943	7102.5
169.1011	93693.0
170.10422	10720.2
171.08038	46967.3
171.11673	101545.3
172.08344	3882.3
172.11993	11747.9
173.05939	21237.0
173.09589	24150.4
173.13232	59398.3
174.13559	6403.5
175.03883	28176.8
175.07518	30909.4
175.11156	11077.0
175.14801	14149.9
176.15143	6593.8
177.05431	10151.4
177.09103	8937.5
177.12782	4946.8
177.15407	4081.9
178.07764	7571.1
179.07022	26006.7
179.0784	4789.5
179.08545	38286.8
180.08856	5668.0
181.04955	12190.9
181.06471	7599.9
181.08586	69717.5
181.10101	137072.5
182.08971	6079.1
182.10423	16522.8
183.05707	6721.5
183.06516	122782.2
183.0802	28861.5
183.10127	11901.9
183.11671	63333.3
184.06851	7925.7
184.08344	4526.9
184.12013	6824.7
185.05949	13129.9
185.0807	12921.3
185.09583	29847.4
185.13242	57849.3
187.07504	27678.1
187.11169	15469.9
187.14806	50488.9
188.15157	4005.9
189.05441	15243.9
189.09077	17143.9
189.12708	7869.7
191.07021	73448.8
191.08517	14779.8
191.10652	4622.0
192.07346	9450.7
193.04924	8174.6
193.08612	8520.1
193.10095	37492.8
194.03224	3543.0
195.06535	6038.7
195.08055	23352.3
195.11664	71055.1
196.11974	11223.8
197.08051	8490.6
197.09564	23858.6
197.13235	38872.0
198.09908	5906.1
198.13559	7619.7
199.07516	34321.1
199.09726	18599.3
199.1115	109606.2
199.14789	35708.4
200.11469	11580.9
200.15082	9103.4
201.05435	7443.8
201.09091	28484.7
201.12674	17263.7
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202.16733	4885.8
203.07033	27437.8
203.08467	7514.5
203.10661	7071.9
204.09276	4615.4
205.04965	3567.0
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205.10068	33053.2
206.08914	4329.3
206.10422	7871.4
207.06509	41784.6
207.08022	9828.2
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207.11673	35790.8
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209.05939	4537.5
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210.084	11060.0
210.13585	6315.8
211.0753	19652.6
211.11148	14013.8
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212.15027	17774.6
213.09053	26601.7
213.12744	16988.2
213.16353	96627.8
214.09435	4393.8
214.16692	12616.9
215.06985	33348.9
215.08548	5037.9
215.10661	14149.4
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215.17874	5040.4
216.10953	4703.8
217.08615	37091.4
217.10078	13251.8
217.12155	7065.3
217.15857	6514.0
218.35957	3825.9
219.06538	5152.1
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219.10088	5569.8
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220.12042	6410.2
221.08075	41667.5
221.09605	17233.2
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222.13618	4219.7
223.07532	16393.3
223.09637	51106.3
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224.11459	8672.0
225.07558	35051.6
225.09126	19315.1
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226.16685	7961.7
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227.14276	11559.0
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229.08574	14003.3
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229.15811	5994.2
231.07994	4633.7
231.10158	15377.1
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233.08078	244586.9
233.09532	21178.7
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236.09978	13605.0
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241.10909	3590.4
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289.15805	26188.9
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322.18835	12744.6
323.11176	5618.0
323.1633	14090.6
323.20016	11058.3
325.15909	8730.9
325.17935	94156.9
325.19403	5292.9
326.18259	13917.8
327.13763	10609.8
327.15787	9172.9
327.17432	10023.7
328.1622	4690.7
329.15698	3939.2
329.173	18914.8
329.19159	7568.2
331.13333	7782.8
331.15167	4954.2
331.16879	10838.9
331.20557	7122.8
332.21082	4242.3
333.11139	4672.9
333.14822	16217.8
333.18475	14366.6
333.22119	4649.1
335.16351	4846.0
337.14273	7635.4
337.19644	7729.3
339.10638	12853.8
339.15839	8323.6
339.19324	20975.6
341.15503	6926.3
341.17276	5677.6
341.19077	6040.2
343.16962	7629.4
343.18719	22244.9
343.20911	17470.1
344.1922	5183.2
345.1116	4515.8
345.14813	14567.6
345.18427	14852.8
345.22018	8153.8
346.15179	5820.1
347.12872	6070.7
347.16507	6089.1
347.2002	16323.5
348.2038	6862.9
349.17932	13705.0
351.12173	7743.2
351.15872	13046.6
351.19507	10922.0
353.19086	6256.1
355.20557	15964.6
356.20886	5843.1
357.18588	7594.9
357.22076	10788.6
359.1633	6493.1
359.2001	20177.8
361.21588	17902.0
362.22003	5651.8
363.15924	10405.7
363.19513	14541.9
363.23199	10524.2
364.19833	5533.0
365.13666	5876.4
365.19302	4243.4
365.21127	31448.4
367.19089	7879.4
369.16772	5459.7
369.20526	7201.0
371.20032	15054.9
371.23672	5694.4
373.21597	10977.0
375.16049	7373.2
375.19391	6826.8
377.1745	7978.0
377.2113	15878.1
379.22577	10172.5
380.23038	5119.8
383.20004	42072.4
383.22177	9435.1
384.20428	7345.8
384.22592	6626.2
385.17926	6606.6
387.23264	4252.5
389.13748	6820.3
389.21072	43547.6
389.2468	7283.4
390.21237	9504.4
391.22662	5874.7
395.22083	35111.2
397.21506	4491.3
397.23718	13436.9
398.24179	10157.5
399.19562	5282.4
401.21094	50738.6
402.21408	12601.2
403.19019	5433.3
407.14764	8350.1
407.22131	95707.1
408.22513	14282.7
409.17966	4922.4
411.19452	6847.1
411.22083	3926.7
415.2258	10217.8
415.26257	6260.1
419.22058	40815.3
420.22455	12458.0
421.1991	5694.4
425.20477	5455.0
425.23187	66973.5
426.23557	10872.5
427.19037	15269.6
433.23575	7137.7
437.17352	9284.4
437.23044	19901.8
439.26413	5713.6
440.19504	4650.8
441.24225	8169.4
441.2778	5268.8
443.22034	7611.9
445.20248	5812.7
447.23233	5886.3
447.34637	5158.7
451.22491	6495.3
455.1842	19759.1
459.25302	18714.9
460.25629	6528.4
461.23294	7983.8
463.20807	4797.6
465.24301	23580.7
466.24625	5816.3
467.25775	19423.4
469.23718	13020.0
473.19604	18377.8
475.22775	8445.1
477.26331	12974.4
483.2529	29715.6
484.25531	9658.7
485.26788	32929.7
486.26984	5974.9
487.24799	5185.5
488.24951	5087.6
491.20563	17629.8
493.23776	46648.0
494.23547	10896.1
495.27325	11177.4
498.0813	4354.5
501.26416	18239.0
502.30289	4748.1
503.2782	41061.9
504.28485	7602.3
509.21771	16963.6
510.27069	9295.0
511.24765	86584.9
512.25159	26038.5
519.27472	5893.3
521.2876	24551.9
522.29333	5269.5
527.22583	6331.1
527.27802	5664.1
528.28162	8661.7
529.258	161068.9
530.26105	37042.4
531.27313	8144.7
532.27606	8879.8
538.32385	5332.6
545.28809	8248.6
546.29388	20071.5
547.26801	229680.1
548.27277	58743.4
549.2843	15628.7
550.28711	5834.3
561.28369	11140.1
563.29706	11261.4
564.30292	29237.5
565.27844	242244.9
566.28143	59621.6
567.29382	7456.1
568.29651	5759.7
579.29077	6387.4
580.29688	7693.6
582.31213	15672.5
583.28912	69343.6
584.29126	9484.0
600.32336	4419.3
601.29865	20891.4
728.36273	4777.7
783.32928	5673.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YT
PEPMASS=784.411316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 357.1423) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YT
SCANS=4354
ADDUCT=[M+H]+
EXACTMASS=783.404015788169
FORMULA=N/A
SPLASH=splash10-00lj-0953120000-35676db569d74cc7b428
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.14436	2052.2
103.05428	5313.6
105.06989	80852.1
106.07327	4154.4
107.04919	19212.5
107.08208	4196.6
107.08552	58316.5
107.69264	2165.2
108.08883	4250.7
109.06481	148965.2
109.1012	50504.2
110.06801	5254.5
110.10433	2593.0
110.56853	2711.1
110.96217	2148.4
111.04392	11689.3
111.08046	6954.5
113.02319	11750.4
113.0596	15175.2
113.09589	2598.8
115.03894	11959.1
115.05012	2442.1
115.05428	11185.7
116.07043	3326.3
117.06986	70780.6
118.07309	7515.1
119.04922	3569.5
119.08556	51219.0
120.08879	8819.2
120.39833	2742.2
121.06472	17473.4
121.10114	32494.2
122.10464	3969.1
122.76003	2247.3
123.0441	33251.7
123.08033	12475.1
123.11702	12615.3
124.04755	2682.1
124.08383	3130.9
124.12001	2864.1
125.02322	3731.8
125.05976	10282.7
125.09595	2828.4
127.03866	3303.7
128.06177	3935.4
129.05457	12714.3
129.06981	58742.2
129.0743	4075.0
129.43102	2662.3
130.07317	10766.3
131.04912	4967.9
131.08551	74039.3
132.08873	8251.6
132.10161	4340.2
133.06473	22124.3
133.10115	37328.6
134.06828	2802.3
134.1041	4810.7
135.04396	5081.2
135.08031	12727.6
135.11671	40564.6
136.12016	3673.7
137.05969	28643.6
137.09601	2905.9
139.03893	168463.7
139.07518	8743.8
140.04227	14707.3
141.05453	71085.4
141.06967	22175.1
142.05791	5936.8
142.07292	4422.2
143.08549	44787.6
144.08865	6406.4
145.06483	15942.7
145.10117	47930.9
146.08113	23006.6
146.10455	4489.7
146.54347	2314.4
147.04417	3892.3
147.07999	30628.4
147.11674	45750.2
148.08391	4656.4
148.12009	3361.2
149.05972	31224.7
149.09612	7768.0
149.13237	26802.7
150.06305	3394.1
150.13551	3597.1
151.03917	4073.6
151.07535	6133.5
151.11174	4345.1
153.05486	3884.8
153.06996	7424.4
155.07024	50892.4
155.08543	43003.3
155.19075	2275.9
156.08865	6157.7
156.10196	5672.7
157.06474	11729.5
157.10127	32349.6
158.10471	5427.0
159.08037	15980.6
159.11685	50349.5
161.05981	6888.4
161.09618	6792.6
161.13251	38458.6
162.13582	5318.4
163.07536	22727.2
163.1481	2788.5
164.09187	3077.7
165.05469	71971.8
165.06964	8653.1
165.091	43945.1
166.05833	6261.9
166.0778	3561.1
166.09441	6341.0
167.07031	88631.4
167.08536	24293.9
168.07376	9766.1
168.08893	4784.4
169.06477	5665.7
169.08586	5461.7
169.10117	34922.8
170.10429	4089.8
171.08047	15558.2
171.11682	42545.2
172.08385	2739.5
172.12007	5483.9
173.05919	6320.2
173.09624	14962.0
173.13248	30411.6
174.11247	102611.4
174.13606	7509.7
175.07523	17287.2
175.11116	4312.4
175.14809	11509.6
176.15114	2502.8
177.05469	15369.5
177.09084	9505.9
177.12735	17994.7
179.07028	3756.2
179.08553	17237.7
180.08875	2905.7
181.08598	19073.1
181.10114	35922.6
182.08961	2920.9
182.10449	6611.9
183.05704	4873.8
183.06516	86619.4
183.08011	15034.6
183.10178	16443.2
183.11697	25153.2
184.06863	7681.5
184.10507	3212.5
184.1205	4520.7
185.05959	4274.4
185.08073	30580.9
185.09596	12720.9
185.11714	3689.2
185.13246	37577.1
186.08397	5022.8
186.09972	2588.3
187.0752	10954.9
187.08424	3561.5
187.11147	10067.9
187.14809	145823.2
188.07906	3560.9
188.1514	9477.5
189.09114	13155.1
189.12695	4527.1
189.16354	7943.4
191.07033	18934.4
191.08516	3048.4
191.10648	4120.2
192.07362	3630.8
193.08614	6965.6
193.10094	19781.3
195.08017	9039.3
195.11687	24790.0
196.08426	3531.1
196.11957	4416.0
197.09599	16796.7
197.13232	18796.7
198.09898	4030.1
198.13539	4907.6
199.07527	9202.1
199.11153	15120.9
199.14833	16460.0
201.09079	17567.0
201.1272	9090.0
201.16367	9476.7
202.13052	2883.1
202.16705	3740.1
203.08475	4256.5
203.10712	3119.9
203.14313	3188.4
205.08614	6202.4
205.1013	23797.7
206.3812	2577.0
207.06458	5327.1
207.08049	4922.1
207.10156	8890.4
207.11674	30508.3
208.12006	3586.3
209.08098	24139.5
209.09604	8785.7
209.13263	15300.0
210.08441	4769.9
210.09921	2496.4
210.13623	3966.5
211.07545	8135.6
211.08542	2820.2
211.09604	3751.9
211.11177	13343.7
211.13278	3160.5
211.14818	32409.6
212.15051	2844.7
213.09099	16069.3
213.12753	7357.0
213.16364	25184.9
214.09348	2988.6
214.1671	4106.0
215.07002	4273.6
215.10655	7588.5
215.14282	3191.3
217.08597	10371.2
217.10104	8297.5
217.12222	3751.5
219.08003	4159.2
219.09132	2750.0
219.10168	9733.5
219.11688	28789.4
220.12061	2715.3
221.09624	10445.9
221.13261	28808.1
222.13553	3882.2
222.71043	3006.4
223.0751	6502.0
223.0966	4722.2
223.11179	18052.5
223.14839	15050.3
225.07336	8335.7
225.09163	12620.6
225.12816	14584.4
225.13687	2796.8
225.1638	14282.5
226.09543	2786.6
226.16681	3247.2
227.06902	2880.4
227.1067	17204.0
227.14307	9856.4
227.17944	24157.9
228.10945	2914.3
229.08621	5573.1
229.10063	5039.2
229.12213	3279.3
229.1433	19887.0
229.15863	3193.1
231.10146	8308.9
231.1167	13703.5
231.13814	3161.5
233.08035	3159.8
233.09579	9995.0
233.11671	3433.0
233.13222	14785.7
235.09647	73030.0
235.1114	12304.2
235.1483	21057.9
236.09996	11058.1
236.11368	2623.8
237.09126	6496.3
237.10181	3429.4
237.11246	4686.9
237.12711	8724.0
237.16367	27591.3
239.10635	14588.0
239.14296	7975.5
239.17931	9207.7
240.18352	3589.6
241.08571	4178.2
241.12231	24875.7
241.15794	4750.4
241.19525	4133.3
242.19896	3515.8
243.10172	6778.5
243.11722	3169.9
243.13838	3671.9
243.17453	2784.6
245.11903	4229.0
245.13237	18718.6
246.1355	3649.6
247.11169	10327.8
247.14853	17335.4
248.15216	2927.8
249.07797	2586.2
249.09082	9232.0
249.11494	3965.5
249.12753	21648.2
249.16342	5850.2
250.13078	3638.7
251.09357	4503.3
251.10655	25775.6
251.14288	6704.1
251.17979	13021.9
252.1096	3322.6
252.18306	3268.3
253.10704	59749.0
253.12219	11543.2
253.15819	5178.0
253.19604	5968.4
254.11047	6346.2
254.67085	2961.6
255.1017	7435.7
255.11469	4013.4
255.13803	7594.1
255.175	12875.3
257.11786	5436.6
257.13214	10181.1
257.1897	5398.6
259.09637	24549.1
259.1105	5533.7
259.13345	6175.9
259.14786	8590.6
261.09061	4122.6
261.11185	13736.1
261.12711	9923.9
261.1506	3970.1
261.16333	19538.6
263.10651	11610.9
263.12912	3851.9
263.14267	10455.7
263.17953	12908.1
264.14615	3223.0
264.97519	2739.9
265.12234	23627.2
265.15906	8345.7
265.19562	5977.9
266.12552	5342.5
266.19907	3610.9
267.10147	7176.8
267.13766	19390.6
269.117	14751.7
269.13068	4410.2
269.19025	7526.6
271.11163	4552.9
271.13315	5173.4
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273.11252	7077.8
273.12744	9893.8
273.16422	6941.3
274.1315	4522.7
275.09128	6124.6
275.10471	4879.8
275.1275	11012.0
275.1423	5609.0
275.17914	11036.2
276.18222	4821.8
277.10815	5546.3
277.1221	13204.6
277.15811	8022.3
277.19501	14270.6
279.1232	6268.0
279.13864	8816.7
279.17432	19377.2
279.21051	3752.5
281.11743	5374.2
281.1539	6886.2
281.19031	10183.0
283.11346	3807.8
283.13275	7175.2
283.14801	6797.6
283.16995	4360.6
285.09729	2922.5
285.11218	8700.6
285.12653	4314.7
285.14859	3742.1
285.16336	3459.6
287.09146	10967.6
287.10507	2996.0
287.12784	16166.9
287.14264	5189.3
287.17963	7658.2
289.12213	10376.8
289.14465	4193.4
289.15863	15314.9
289.19452	5552.5
291.13855	14954.2
291.17447	7083.1
291.21158	2950.5
292.14185	3002.3
292.21375	3322.6
293.10159	5115.8
293.11731	7845.5
293.15338	8905.8
293.18994	5464.1
295.13303	12934.5
295.16885	7534.6
295.20618	4769.8
297.11234	6053.9
297.12811	2779.1
297.14923	6346.4
297.18506	42199.4
298.18738	3915.8
299.12701	10024.9
299.14371	7953.8
299.17996	4881.5
299.20074	4223.4
301.10684	5670.1
301.12271	6214.5
301.14282	3669.1
301.15866	4894.9
301.19479	10112.8
302.19861	2912.1
303.08627	6215.6
303.13754	9239.5
303.17447	7071.7
303.21048	7047.9
304.17792	3088.8
305.10175	19165.6
305.11731	5964.6
305.15335	6215.9
305.19	23812.0
306.10483	3825.0
307.13312	7687.3
307.16934	24900.0
308.17276	3995.8
309.11191	3472.4
309.1312	4421.6
309.14841	24783.2
309.16431	4128.9
309.18463	6967.5
310.15228	4846.1
311.12781	6941.9
311.14365	3205.6
311.1629	4005.1
313.12363	3311.9
313.14355	7000.2
313.15961	3949.8
313.19412	3420.6
315.12177	4333.3
315.13852	7629.6
315.15738	2931.1
315.17447	8261.2
315.19388	5386.5
315.21115	4444.6
316.14334	3294.5
317.15411	13348.4
319.13297	9022.6
319.16965	5146.9
319.20581	17951.1
320.21014	3666.3
321.09705	12591.8
321.14716	10667.2
321.18457	10246.7
321.22159	10190.3
322.1882	3826.6
323.11188	10402.0
323.12759	4922.3
323.20084	15887.8
325.14279	7361.3
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325.19666	3690.9
327.12125	3679.5
327.13806	6783.5
327.15808	36213.7
327.1745	2789.9
327.21072	3264.4
328.16299	10186.0
329.13644	5126.0
329.15372	5634.2
329.18982	7965.1
329.22583	3014.1
331.16919	10060.1
331.2059	5814.3
333.11191	3867.8
333.14871	7194.4
333.1842	11296.4
333.22101	6634.9
334.18912	5522.2
335.12827	4526.4
335.19919	3319.0
337.10663	3911.9
337.14279	8904.8
337.21646	4519.1
339.12445	3521.4
339.15793	4815.1
339.17685	3498.4
339.19397	5258.4
339.21176	5191.4
339.22989	3803.8
341.15494	5556.3
341.19055	3747.5
341.22607	4821.9
343.20502	6274.4
345.13107	5253.4
345.14917	7363.2
345.18402	4618.3
347.12759	8063.5
347.16415	9110.8
347.20148	14573.9
349.14331	3892.0
349.18008	10335.7
349.21576	13655.5
351.15878	5228.5
351.19406	14528.3
353.1362	5091.7
353.15527	4451.7
353.17416	4271.9
355.15268	4678.3
355.17142	3355.7
355.207	2883.6
355.23944	3127.4
357.1326	4360.9
357.22064	8117.2
359.16446	7308.7
359.20059	5937.4
359.23663	4221.0
361.21597	3990.6
362.21973	4886.1
363.15903	8401.1
365.13815	4327.3
365.1741	6361.7
365.21143	55262.1
366.2142	6565.1
367.18964	7673.8
367.22714	9786.0
369.18521	5829.9
369.20377	13653.6
371.14664	3606.4
371.16629	4202.4
371.23651	3669.0
373.14404	4423.2
373.1629	3645.7
373.18253	3359.3
373.21613	3822.0
377.17477	6003.2
379.22629	4310.9
380.22946	5361.7
381.17035	3941.2
383.14679	16296.1
383.20407	3848.6
383.22134	97325.5
384.22476	15211.6
385.18066	4579.9
385.2164	11493.7
387.19498	6463.4
391.15405	6719.7
391.22702	6082.0
393.18484	7891.3
395.16443	3791.4
397.23868	3604.4
398.2413	8095.5
399.24103	8673.7
401.15857	19572.6
401.2468	8326.3
403.19379	3459.1
403.22632	21826.0
405.20718	3362.4
409.16495	3817.9
409.23816	5630.1
411.19583	7892.5
413.17545	3744.1
413.20993	4049.6
415.19043	4120.4
417.24109	4789.9
419.1694	5103.6
419.22284	3947.0
419.25717	3942.0
421.17871	3143.8
421.237	36661.8
422.24023	7626.1
425.24661	4263.1
427.22729	9907.0
429.24167	3567.8
431.22043	3374.3
433.19211	3462.6
437.19763	4669.5
439.19135	4709.2
439.24799	5906.4
441.19254	3735.9
441.27576	3246.2
443.25708	10165.6
445.2373	13982.8
446.24304	3584.6
447.25192	3966.3
447.34778	4070.9
449.19589	3743.5
449.24811	12935.9
451.26193	5833.2
453.24197	6097.5
457.20248	11935.7
461.26834	14005.1
463.21472	3082.9
463.24689	13441.1
467.25885	18551.7
468.26233	3319.4
469.23969	5754.3
469.27368	18774.2
470.27664	3628.1
471.25192	5898.9
475.21201	19085.7
476.21304	4210.7
477.24258	15806.7
479.27936	17537.1
480.28198	4444.5
481.25757	4960.0
484.28479	3211.3
485.26917	17001.2
487.25201	4794.2
487.28311	18567.3
488.28784	4847.5
489.26389	4560.3
493.2222	16618.2
493.25827	4354.2
494.22403	5504.9
495.25223	43199.7
496.25574	5232.7
503.27863	6581.9
505.29495	18145.7
510.27209	3013.7
511.23325	12485.9
513.26337	72401.8
514.26874	16479.3
521.28796	3765.8
523.30444	8213.5
528.28125	3670.1
529.24164	3594.5
531.27393	127550.4
532.27759	32647.6
546.29547	4290.9
547.29614	4238.5
548.29858	10245.5
549.28442	219017.4
550.28772	42374.7
551.29944	4559.2
556.31079	17439.2
557.31427	2910.1
559.30219	7521.4
563.29865	4000.1
564.30194	6340.2
565.30597	10631.3
566.30933	9295.7
567.29523	171682.3
568.29889	30745.2
577.31219	6996.3
579.28912	3173.0
583.32117	3394.6
584.32025	11120.5
585.30591	53018.1
586.30811	10145.9
591.29474	2957.7
621.30408	5400.7
659.31995	4051.0
677.33154	7491.9
695.34259	3748.5
713.35248	5549.8
713.9223	3867.1
714.35291	3015.1
722.3858	9205.0
723.38629	3195.7
731.36176	3161.6
740.39746	11255.8
741.40228	4884.7
784.38861	5035.0
784.44617	28891.7
785.45038	6271.4
789.36731	5073.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YU
PEPMASS=787.421884
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 360.1529) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YU
SCANS=4355
ADDUCT=[M+H]+
EXACTMASS=786.414583913708
FORMULA=N/A
SPLASH=splash10-01ot-0954130000-4a85e50ca52d421a3fa6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.07571	3392.7
102.05495	6964.4
102.18987	2927.7
103.05412	9968.5
104.07053	24592.6
105.03333	8529.1
105.06982	170335.2
106.07316	8273.3
106.16132	2810.3
107.04903	41046.1
107.08544	114161.5
108.05234	3124.3
108.08878	9304.6
109.06473	176380.8
109.10111	132878.8
110.05992	7414.7
110.06802	25750.3
110.10439	11024.5
111.04395	25695.9
111.08045	13725.1
111.11687	3000.6
113.02324	38915.9
113.05961	32399.8
114.09122	4514.1
115.03889	20283.6
115.05398	19639.1
116.07071	4705.3
117.06977	158701.5
118.07314	10246.6
119.04906	9741.3
119.08544	159559.0
120.08878	10546.1
121.02789	3330.5
121.06468	56743.3
121.10106	95954.0
122.10435	7825.5
123.04392	83146.1
123.0803	24166.2
123.11667	118192.2
124.04748	5723.9
124.12018	8238.4
125.02333	10794.0
125.05969	26630.5
127.03876	4459.6
127.0752	5690.5
128.06194	13386.8
128.07047	60258.3
129.05434	16888.7
129.06973	192245.3
130.07297	12077.7
131.04912	17286.8
131.08543	172296.6
132.08871	11797.6
132.10188	4553.6
133.06468	49288.7
133.10107	92868.7
134.06799	4595.3
134.10437	5672.0
135.04379	12518.7
135.08031	24040.4
135.11667	68927.2
136.12019	6082.3
136.50603	3032.4
137.05965	50626.1
137.09589	8986.9
137.13234	18011.2
138.06271	3170.2
139.03883	681202.1
139.07513	21603.4
140.04201	27005.8
141.05444	131616.8
141.06967	64470.4
142.05809	7002.1
143.08545	124511.0
144.08881	11541.1
145.0647	40086.0
145.10107	91505.0
146.08105	480855.8
147.04387	12125.8
147.08	77516.6
147.08455	9946.7
147.10789	3782.1
147.1167	96727.5
148.08371	9685.3
148.12	8656.2
149.05966	81375.5
149.09599	14841.2
149.13245	90559.1
150.06313	6432.6
150.13579	9019.8
151.03885	9153.0
151.0753	20775.6
153.05453	13088.2
153.06956	15066.9
153.0905	2848.9
154.07245	3547.9
154.07796	4680.9
155.06433	5410.9
155.07024	70714.9
155.07603	6368.8
155.0854	107934.4
156.07344	6356.3
156.08868	8617.5
156.10182	13040.6
157.06476	28879.5
157.08594	3868.9
157.10106	88118.2
158.06833	3538.5
158.10405	5736.8
159.04427	4221.9
159.06499	6334.5
159.08037	37927.3
159.11676	67296.6
159.1235	3656.3
160.1199	6821.3
161.05949	21040.9
161.09589	23488.0
161.13242	101434.9
162.07611	3902.2
162.13579	8268.0
163.03915	3142.1
163.07523	64159.5
163.0816	5930.2
163.11168	8119.5
163.14812	40735.7
164.07854	4264.2
164.09171	45920.8
165.05455	116537.9
165.06963	15414.5
165.09093	84279.4
165.12723	4440.6
166.05798	10986.9
166.09428	4300.5
167.07019	314879.5
167.08534	74597.5
168.07339	20414.4
168.08861	6766.8
169.04935	4398.9
169.06499	14161.7
169.08578	9101.9
169.10104	83113.6
170.10442	11757.7
171.08031	43250.7
171.11662	72901.1
172.0833	4803.3
172.12006	7742.0
173.05943	16832.0
173.09595	33568.3
173.12529	4755.4
173.13242	73840.1
174.11238	119720.6
174.13573	5333.1
175.07526	34782.1
175.10982	5566.6
175.11563	16312.4
175.14803	112161.9
176.11639	4174.7
176.1514	12298.5
177.05452	35497.2
177.09102	21803.1
177.1273	3483.1
177.16368	8281.5
178.0583	3993.3
178.0778	5318.9
179.07014	9361.6
179.08539	51376.5
180.08748	3057.3
181.06476	7427.7
181.08582	46893.0
181.10107	93092.6
182.08931	3504.9
182.10455	9264.5
183.06505	137504.8
183.07999	30477.3
183.10152	42165.1
183.11658	56002.1
184.06856	12422.4
184.12007	6017.0
185.0594	9023.0
185.08075	100369.6
185.09561	32933.6
185.13231	51154.8
186.08412	5988.6
186.09908	3833.0
186.13583	6814.6
187.07529	39405.9
187.11166	20212.0
187.14803	64330.9
188.07834	4756.2
188.15147	10359.6
189.05449	5160.8
189.09077	31646.6
189.12723	5589.9
189.16367	23532.3
191.0701	50711.1
191.08478	19306.5
191.10667	4786.8
191.14281	25219.2
192.14624	2942.4
193.08617	20902.0
193.10083	61030.6
193.10945	4023.1
194.10457	9759.4
195.08028	20124.2
195.11659	73030.2
196.08371	3753.5
196.1199	13394.7
197.08159	3613.5
197.09589	32516.8
197.13243	47977.4
198.13545	3568.8
199.07538	17916.5
199.0965	7826.7
199.11156	37545.6
199.14795	83553.0
200.11499	5120.7
200.15141	8637.3
201.09088	36828.3
201.12704	11623.7
201.16362	189449.6
202.07753	3309.1
202.16704	27437.4
203.06996	7412.2
203.08427	7078.7
203.09245	5346.4
203.10631	12715.3
203.14265	11122.8
203.17914	7260.3
205.08635	15266.2
205.10107	58216.1
205.15816	7017.0
206.08954	3364.8
206.10503	3221.2
207.06519	5760.1
207.08029	11965.2
207.10153	33003.6
207.11658	69102.1
208.08447	3220.4
208.12057	6012.3
209.08075	76030.8
209.09569	33510.4
209.13245	40475.6
210.08434	7434.7
210.09955	3228.0
210.136	5452.2
211.0751	10840.4
211.09616	11382.6
211.11157	29541.2
211.13242	3957.1
211.14799	37306.9
212.15134	4566.2
213.09093	36186.9
213.12718	18763.3
213.16357	47536.6
214.16685	6004.3
215.07068	4931.6
215.08508	5314.9
215.10651	29354.6
215.14301	8322.9
215.1796	12662.8
217.0862	29602.9
217.10118	23516.8
217.12244	9471.4
217.15858	10335.6
218.10855	3832.2
219.07974	3058.7
219.10161	26589.6
219.11682	59712.6
220.10529	4484.7
220.12048	13573.6
221.08115	4043.8
221.09619	25281.2
221.11653	3823.0
221.13235	57705.1
222.13599	13012.0
223.0748	8369.9
223.09656	12110.2
223.11182	38848.3
223.14807	39524.3
224.11508	3961.9
224.15147	3644.9
225.07504	3899.2
225.09074	26537.6
225.11218	11706.8
225.12733	24020.9
225.16377	88688.3
226.09386	3659.7
226.13048	3615.3
226.16766	12318.9
227.09123	11628.7
227.10648	26393.0
227.14268	12588.6
227.17944	47173.4
228.18245	8258.1
229.08586	9831.7
229.1013	8807.1
229.12259	18174.7
229.14346	25356.2
229.15816	7111.5
230.14665	8034.4
231.10147	23572.4
231.11671	25379.8
233.08072	12391.8
233.09612	15927.2
233.11775	9100.7
233.13243	44115.5
234.13573	4170.0
235.09639	201788.3
235.11128	27916.6
235.14783	32141.5
236.09978	28994.8
236.1111	3950.1
236.15221	5370.0
237.07353	3185.3
237.09106	21726.9
237.11198	12953.4
237.12729	27481.0
237.16388	21583.8
238.13045	5931.0
239.10657	41164.3
239.14285	23698.3
239.17958	21297.9
240.10921	7118.1
240.14626	6509.8
240.18285	5432.7
241.08556	8255.5
241.10202	5705.9
241.12245	52997.6
241.15839	17630.7
241.1949	82604.7
242.12523	5588.0
242.19847	14200.4
243.10193	25118.0
243.11652	19740.5
243.13785	10452.7
243.17455	6541.4
245.08173	3889.8
245.09569	5852.8
245.11717	13360.8
245.13219	42162.3
246.13614	8750.5
247.09708	7270.4
247.11166	23960.3
247.13501	4212.2
247.14807	28652.7
248.11572	3365.6
248.15074	3752.7
249.09161	17782.6
249.11218	20320.6
249.12729	48650.6
249.16347	31193.8
250.13055	5268.7
250.16797	5197.4
251.0936	3889.9
251.10664	35996.8
251.12872	2771.2
251.14337	20425.9
251.1792	67490.4
252.1096	5160.9
252.18356	12247.5
253.08589	6169.8
253.10718	163356.8
253.12186	29371.0
253.15881	13225.1
253.19484	28374.6
254.11061	18707.5
254.12329	3620.2
254.19795	4224.9
255.10114	19165.9
255.11618	11932.6
255.13768	18139.0
255.17429	6061.8
257.11713	23610.2
257.13223	20512.0
257.15399	6073.6
259.09644	43689.6
259.11151	15715.1
259.1329	8592.9
259.1481	28089.8
260.09988	5254.4
260.15192	3849.8
261.09085	8767.7
261.11203	44951.4
261.12714	21055.1
261.15033	3916.7
261.16278	14382.0
262.11545	7758.0
262.13226	3625.1
263.09274	6364.7
263.10593	26693.5
263.12897	5268.0
263.14291	36194.0
263.1796	15728.2
264.10931	4724.6
264.13101	4727.0
264.14636	3731.0
265.12213	48018.3
265.15875	24644.8
265.19498	25785.7
266.12537	6447.5
267.10214	10203.7
267.12411	5799.1
267.13766	46212.1
267.1741	13558.4
267.21048	16126.7
268.14148	9778.5
269.08102	4535.6
269.11697	32903.2
269.13223	10025.2
269.15317	9065.2
269.18979	57886.8
270.12073	5855.4
270.19324	5838.7
271.09604	9750.6
271.11078	5609.2
271.13275	14096.5
271.14816	16187.4
271.16763	3799.3
271.20581	15151.9
272.13577	3699.8
272.1528	3517.5
273.11182	20912.8
273.12729	21071.9
273.14969	4265.5
273.16296	17244.1
275.09106	14641.3
275.10645	11306.5
275.12775	27667.9
275.14294	18538.2
275.17905	48783.1
276.14508	5179.3
276.18344	12329.8
277.10687	15117.8
277.12222	36030.1
277.13693	3661.4
277.1434	3451.9
277.15845	10912.3
277.19489	51309.5
278.12714	6765.9
278.16226	4757.0
278.19794	7812.6
279.10147	9598.0
279.12244	29214.0
279.13773	26211.9
279.17389	10021.9
279.21008	12391.1
280.12613	4766.2
281.11694	15827.0
281.1319	7973.6
281.15344	23114.0
281.18903	5857.5
283.09668	5509.6
283.13284	23567.2
283.14801	9326.4
283.16913	10327.7
283.20605	7927.7
284.13571	3919.4
284.17215	3166.9
285.11191	17482.2
285.12772	13500.1
285.14847	11562.9
285.16376	11388.9
285.18436	5161.0
286.11502	4094.1
287.09167	21488.7
287.10571	6209.2
287.11075	5350.4
287.12759	50278.4
287.14304	15009.6
287.1637	3413.0
287.17944	10832.1
288.0939	4142.3
288.13052	6742.6
288.18448	4196.3
289.10785	4408.2
289.12268	13797.4
289.14395	19216.1
289.15854	6606.9
289.19479	19011.7
291.10193	4541.4
291.12222	7183.7
291.13779	55391.4
291.15512	5163.4
291.17349	14602.8
291.21045	44459.4
292.14096	6148.7
292.21432	13002.7
293.10162	14263.9
293.11728	16128.7
293.1373	4402.9
293.15308	19991.5
293.19	43234.4
293.22644	15066.6
294.15833	3388.5
294.19345	10495.8
295.11667	3324.6
295.13275	37011.3
295.14807	5260.4
295.16837	4797.8
295.20575	26760.9
296.13608	9643.1
296.20911	5888.1
297.11188	8023.7
297.13214	18651.6
297.14874	18168.7
297.16342	5681.5
297.18466	3883.4
298.13486	6150.6
299.0907	5834.6
299.10934	4801.1
299.12756	30871.9
299.14322	11275.1
299.17902	10695.5
300.13177	4559.7
300.18338	4438.6
301.10645	7466.3
301.12427	15976.5
301.14154	15958.2
301.15872	10843.4
301.19479	25457.6
302.19989	4944.2
303.08582	5295.2
303.10147	4757.7
303.12192	7076.3
303.13782	23454.4
303.1586	5708.8
303.17429	33316.4
303.21133	15464.9
304.14172	6198.6
304.17792	6956.2
305.10178	48791.9
305.11734	9989.8
305.13766	6466.7
305.15323	23804.8
305.18976	11762.4
305.22516	7516.2
306.1055	6258.1
306.15692	7190.0
307.11749	5138.6
307.13275	20177.1
307.14865	5212.5
307.16849	6798.9
307.20572	4227.1
309.11182	7385.2
309.12967	4824.9
309.14816	73597.3
309.16318	4786.8
309.18481	10822.2
309.22137	20253.7
310.13608	3385.9
310.15195	13275.0
311.11169	4942.9
311.1282	17790.1
311.14322	7749.1
311.16376	12598.8
311.20029	108675.3
312.13126	4097.7
312.2037	25044.5
313.10651	6809.7
313.12222	7916.2
313.14331	24500.2
313.15875	7732.6
313.17786	3482.0
313.19473	8570.8
314.14636	5803.7
315.12338	4960.9
315.13785	13616.2
315.15753	6764.2
315.17413	8546.6
315.19489	3982.6
315.21066	23408.5
316.14203	4611.7
316.21414	8555.6
317.1174	7208.3
317.13828	5649.4
317.15417	22981.8
317.1705	4256.8
317.19019	25535.7
317.22604	18943.1
318.19467	3960.9
318.22931	5076.1
319.13257	22428.0
319.1503	3410.9
319.16998	17187.4
319.18613	4239.8
319.19196	3259.2
319.20557	82383.2
319.242	4057.1
320.1362	4414.4
320.20822	17497.1
321.09665	19173.6
321.11258	4176.4
321.14804	16371.6
321.18481	66361.1
321.22067	9701.8
322.15408	4093.0
322.18848	16219.6
323.11221	65231.3
323.1283	19832.8
323.16342	15245.3
323.20029	6616.3
324.11487	7230.6
324.16663	7272.9
325.14352	12793.5
325.15906	7407.8
325.17773	4873.2
325.21655	5427.1
327.12097	5806.8
327.13855	15703.1
327.15854	158331.5
327.21057	9644.4
328.14307	5196.4
328.16183	28409.3
329.11777	5808.8
329.13727	9773.7
329.15381	23751.7
329.17166	6248.4
329.19263	18735.2
329.21002	6714.2
329.22733	7174.9
331.13284	9811.1
331.15314	7325.8
331.17065	6585.4
331.20618	5742.4
332.13617	4316.8
332.17319	3948.1
333.11221	12613.4
333.14709	5622.8
333.16678	4227.6
333.1861	7509.5
333.22122	47284.2
334.11542	5091.0
334.22403	13793.8
335.12756	10629.2
335.16437	12279.8
335.20044	36566.5
335.23636	44983.4
336.20316	6255.9
336.24036	10189.8
337.14313	18832.7
337.17877	14685.9
337.19687	6583.0
337.21576	62771.0
338.21927	11803.4
339.1225	5279.2
339.13943	5931.3
339.15851	13221.9
339.17584	7084.7
339.19324	23660.5
339.20901	2827.7
339.22919	4003.7
341.12091	6685.9
341.13809	9670.2
341.15399	8538.2
341.17401	6878.1
341.19131	5589.5
343.13321	8684.1
343.15134	4502.1
343.16968	10398.5
343.20624	19147.4
343.24136	4254.7
344.17404	4545.2
345.13055	6423.2
345.15164	16649.5
345.18549	24298.4
345.22153	10179.1
347.1282	20308.1
347.16446	13410.7
347.20016	34833.1
347.23715	6994.4
348.13223	5311.3
348.20413	4534.1
349.14441	15688.2
351.15805	7087.6
351.23019	16705.2
352.23679	5141.7
353.13663	7199.5
353.15417	10105.5
353.17316	7049.0
353.20898	5819.9
353.22638	12830.4
353.24725	9096.9
355.15329	10202.6
355.16974	9522.5
355.20685	6358.1
355.24301	4808.9
357.15024	5811.8
357.16763	4257.7
357.1861	6331.9
357.20477	7233.9
358.18988	3779.6
359.12762	3791.6
359.1467	7379.7
359.16574	6287.1
359.2016	6871.5
359.23691	5482.3
361.14328	10984.6
361.1799	12563.8
361.21616	108222.7
361.25055	5807.9
362.14618	4800.3
362.21927	24325.2
363.15994	21689.5
363.19537	23572.1
363.23154	23198.9
364.19919	4701.6
364.23651	4518.4
365.13831	12839.2
365.17413	26107.1
365.21066	33142.5
366.17828	4019.3
366.21426	7189.9
367.15253	7461.0
367.17151	6792.6
369.13098	6437.2
369.18491	10261.0
369.2218	6021.4
371.14609	4634.4
371.16586	5844.6
371.20053	4411.3
371.23709	16470.9
373.14304	10319.1
373.16443	9205.5
373.21558	8819.8
373.25217	9608.3
374.18509	5056.1
375.14047	4998.6
375.16046	4717.3
375.19586	7361.9
375.23172	6481.9
377.13693	7012.6
377.15671	4286.3
377.17636	4154.7
379.22647	294773.9
380.22983	66112.8
381.16983	6657.0
381.2023	17779.7
381.24213	22075.7
382.20914	6429.4
383.14807	26396.3
383.22079	35354.1
384.15015	7110.9
384.22458	4630.2
385.18069	7128.7
387.14127	5517.6
387.19528	9332.1
387.23251	14749.3
387.26923	6012.8
389.17578	4687.1
389.21237	5524.8
389.24728	12001.6
391.15326	15103.0
391.22552	6898.8
392.15521	4128.9
393.15253	6066.5
393.18439	9621.8
393.2067	4593.6
394.18777	4106.7
395.1467	6182.7
395.16772	4377.7
395.2016	3867.5
395.23727	6149.4
396.20502	5130.0
396.24091	5787.9
397.23709	618168.4
398.24036	142167.9
399.19659	4719.5
399.22961	24230.1
400.23587	4131.8
401.15671	34366.0
401.21143	7501.5
402.16199	6524.1
403.15289	4748.1
405.17047	6748.7
405.20551	6119.9
405.24194	22848.3
406.24658	4188.0
409.16391	13164.7
409.23761	4166.3
411.19455	10986.7
411.26816	5929.1
412.19717	4585.8
413.17804	4177.5
413.21057	8087.5
413.24866	15907.7
414.25156	3619.4
415.17307	4107.5
415.26392	14138.4
417.24176	44296.2
418.24588	13246.4
419.16751	22712.4
421.18112	6127.3
423.17996	10390.9
423.22919	7841.4
423.25354	19914.0
425.24435	4984.3
427.17496	6395.6
429.2049	8711.7
429.27805	6404.3
430.21173	3801.8
431.18591	3292.3
431.22144	10887.2
431.25806	10380.4
431.29456	7306.7
433.20093	4480.1
433.23862	5073.1
433.27356	11230.6
434.27802	4308.5
435.25253	94213.8
436.25629	22078.8
437.1958	6836.9
439.1922	17026.7
439.26224	13612.1
440.19348	6539.4
440.26678	3847.4
441.19244	3784.2
441.24149	21812.6
441.26932	3785.5
443.18665	4363.5
443.25674	8143.7
447.34702	10261.8
449.19681	7434.1
449.23019	5471.0
449.27039	5926.2
451.21152	7217.7
451.28445	6012.6
453.18985	9018.5
453.26431	9363.5
455.20566	8147.8
457.20157	24053.7
457.27365	29781.2
458.20395	5575.5
458.27612	6387.3
459.25208	20241.6
459.86063	3639.5
460.25668	5803.5
461.19592	4700.9
461.26791	8611.0
463.26266	31501.1
464.26587	10807.5
465.24719	6295.5
465.2767	16568.5
466.24432	3429.3
466.28073	6809.2
467.20764	5606.6
467.25558	4326.5
471.20248	4327.3
473.21643	3552.7
473.30075	4678.8
475.21115	30562.8
475.28442	46809.2
476.21521	10242.7
476.28696	17433.2
477.22879	4221.2
477.26303	12336.1
478.26654	7944.6
481.27316	49449.5
482.27795	14388.4
483.25284	12125.0
483.28918	43301.0
484.25732	5604.7
484.29111	4984.5
485.26657	11212.6
486.27106	3922.9
491.25662	40596.0
492.26126	9125.4
493.22217	44447.7
493.2944	46052.6
494.2251	11303.9
494.29852	17786.0
499.28375	41646.5
500.28864	7646.7
501.26166	13931.8
501.29877	87778.1
502.26877	5631.0
502.30341	24610.5
503.27634	10153.5
508.93369	4455.5
509.26773	131267.9
510.27164	41156.7
511.23251	47752.8
511.30682	17110.7
512.23499	9677.4
512.30811	4356.2
517.29443	16464.3
518.29919	6178.6
519.27362	7317.7
519.30969	88049.2
520.31317	27979.2
521.28583	5781.9
527.27875	195494.4
528.28241	62686.1
529.2428	10713.2
529.2851	12082.5
530.24628	4853.8
535.3067	6834.6
537.28503	4231.0
537.32068	44228.9
538.32544	15507.4
545.28943	407232.1
546.29291	135776.8
547.29785	14949.2
555.33075	14114.7
557.31384	3806.7
558.32556	19891.1
559.33032	5926.5
563.29999	762233.8
564.30359	243721.8
565.30969	46245.5
566.32037	5856.5
574.24921	6572.7
579.29462	5668.7
581.31055	627571.9
582.31384	217246.0
583.31677	25153.9
599.32123	246688.3
600.32422	79054.5
601.32837	15203.8
617.33105	25649.5
618.3374	7392.0
682.39386	12765.7
683.39868	4524.2
700.40863	14039.3
701.40912	6311.2
708.37238	4870.9
726.38568	19839.8
727.388	6481.5
744.39386	30070.5
745.39722	15978.9
762.40546	277508.8
763.40875	110485.8
764.41071	15779.6
778.31659	3296.0
778.3927	4563.6
786.46094	52318.5
787.46533	51653.4
788.383	7768.6
788.46771	8286.6
909.62299	3392.1
961.42346	3126.5
1141.88501	4379.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YV
PEPMASS=787.422655
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 360.1537) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YV
SCANS=4356
ADDUCT=[M+H]+
EXACTMASS=786.415354773104
FORMULA=N/A
SPLASH=splash10-01ot-0954130000-a3cefaa70168eadbd3de
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.0758	5006.8
101.05953	3014.5
102.05499	9703.0
103.05424	14029.8
104.07063	37440.3
105.03358	9184.1
105.06995	273476.8
106.07334	17211.7
106.35139	2943.6
107.04919	71777.7
107.08557	179101.5
108.0888	10697.3
109.02861	4408.4
109.06487	204176.5
109.10124	243222.6
110.06006	9305.6
110.06813	32353.1
110.10454	16262.7
111.04412	41718.8
111.08046	27560.3
111.11694	4917.0
113.02331	61326.6
113.05973	48025.1
113.09586	3300.4
115.03898	33486.2
115.05414	30316.0
116.06193	7651.2
116.07047	5699.3
117.06988	242524.1
118.0732	11976.9
118.98665	3070.2
119.04937	20874.5
119.08557	253826.1
120.0889	13526.2
121.0284	5977.2
121.06487	61906.6
121.1012	170878.7
122.0681	6698.0
122.10446	9180.1
123.04407	137355.5
123.08047	50726.5
123.11683	163660.8
124.04733	4435.1
124.12027	9121.0
125.02339	18742.1
125.05973	40727.8
125.09606	8125.7
127.03896	7730.2
127.07523	4146.0
128.06235	23850.5
128.0706	93235.3
129.05464	26198.9
129.06987	263397.9
130.05798	4852.7
130.07326	25596.8
131.04909	22916.2
131.08556	245606.1
132.08894	16165.7
132.10205	6727.4
133.06477	70092.9
133.10117	132841.7
134.06787	8380.8
134.07271	3841.8
134.10437	11698.0
135.04404	14692.6
135.08049	42012.2
135.11682	117365.7
136.12041	11043.3
137.05974	85824.3
137.09616	11354.4
137.13243	28933.3
138.06291	4664.0
139.03897	1112835.6
139.07527	29290.6
139.11185	3791.9
140.04233	55095.4
141.05458	173614.8
141.06985	99233.8
141.09087	4485.9
142.05809	6265.9
142.07303	8058.7
142.07793	4380.2
143.04979	4720.9
143.07048	4519.8
143.08557	184736.1
144.08881	17512.7
145.06487	73735.9
145.10121	158261.2
145.1071	4104.3
146.08118	829279.5
146.10445	12332.0
147.04408	14586.1
147.08011	123983.6
147.08464	17025.6
147.11682	170495.1
148.08415	10924.0
148.12007	13619.5
149.04393	3434.5
149.05528	2772.4
149.05978	123771.9
149.09612	25155.4
149.13255	178265.5
150.0632	10223.1
150.13583	11580.6
151.03912	13446.8
151.07526	23640.0
151.11147	5647.0
151.14815	4596.3
152.81398	3188.6
153.0546	17559.7
153.06984	31086.5
153.12759	3720.2
154.07765	6472.4
155.04938	6757.2
155.07039	129409.2
155.08553	160266.0
155.84883	3386.9
156.07367	9654.3
156.0887	16284.4
156.10216	13549.4
157.0648	39720.2
157.0864	7784.3
157.10129	127868.1
157.33649	3048.4
158.06786	5843.6
158.10477	10794.7
158.15393	2979.8
159.04427	3723.2
159.06544	7439.2
159.08055	61865.1
159.11696	116742.4
160.08406	6297.5
160.1203	12378.4
161.05984	28264.7
161.09618	32661.9
161.13257	202215.2
162.07632	10557.7
162.08247	3253.0
162.13599	15727.7
163.03867	3453.9
163.07542	95911.3
163.11182	12027.4
163.14815	70279.3
164.07889	8088.7
164.09183	83201.9
164.09697	1925.2
164.15196	3765.0
165.05475	217758.7
165.06969	25847.5
165.09106	147591.7
165.12749	17883.9
166.05814	14177.9
166.07767	4920.3
166.09448	8123.9
167.07037	493185.0
167.08553	131605.8
167.10661	5516.2
168.0737	34526.3
168.08842	6515.3
169.065	19313.1
169.08607	15624.1
169.10121	139872.2
170.10439	9317.1
171.06523	5970.0
171.08052	60250.6
171.1169	144870.1
172.02737	3875.5
172.12	17265.7
173.06003	25050.6
173.09616	57448.6
173.13255	157985.6
174.10069	5318.5
174.11253	130976.9
174.13605	11307.2
175.0755	57966.2
175.11069	5709.8
175.11595	18865.3
175.14821	206123.7
176.07881	10762.2
176.15161	19019.1
176.64728	3101.6
177.05461	49507.5
177.09096	34149.4
177.12744	9973.1
177.16373	7133.0
178.07742	7206.6
179.07031	14338.3
179.07802	7316.7
179.08551	75584.4
179.10669	12350.5
179.14343	4352.3
180.08846	6190.0
181.06468	12762.1
181.086	73389.1
181.10118	155760.6
182.10466	15254.4
183.06526	233207.6
183.08008	53423.6
183.10162	78557.9
183.11687	86931.6
184.06827	19334.5
184.08356	6930.6
184.10521	6291.6
184.12004	7505.9
185.05983	19233.4
185.0809	176933.0
185.09566	46472.1
185.11777	7456.4
185.13249	87738.5
186.08418	14049.9
186.09897	6166.2
186.13609	10549.2
187.07541	55053.9
187.11179	25718.2
187.14818	106603.2
188.07892	7443.0
188.15135	13998.0
189.09094	43130.7
189.09871	4452.2
189.12747	9386.9
189.1638	43910.4
190.16721	4435.7
191.07034	75710.5
191.08513	35151.1
191.10703	17906.7
191.14314	31549.6
192.07339	6764.1
192.1098	4196.8
192.14609	4854.9
193.01114	3324.3
193.08647	36242.2
193.10114	85364.0
194.07199	4400.2
194.10481	4124.7
195.06578	4880.3
195.08041	30779.0
195.10187	9224.6
195.11682	113559.7
196.1199	15658.0
197.05972	5360.3
197.08162	16342.8
197.09612	52811.0
197.13252	66546.5
198.09956	7766.8
198.1356	6792.3
199.0753	34531.6
199.09653	13507.7
199.11162	52811.2
199.14815	156258.4
200.07834	4488.8
200.11511	6524.1
200.15173	15377.7
201.05515	4814.7
201.09094	62452.0
201.12746	30551.9
201.16374	306915.3
202.09444	4490.8
202.13087	4251.7
202.16702	38752.6
203.07047	9957.4
203.08429	7435.2
203.09163	12896.9
203.10652	25601.2
203.14368	16604.1
203.17963	11033.2
205.08655	30930.9
205.10121	72789.1
205.12215	6785.7
205.15886	11068.5
206.1077	3720.7
207.06564	8449.8
207.08064	20743.8
207.10179	57230.4
207.11676	103827.2
208.10519	3841.4
208.12093	9443.2
209.08099	117148.5
209.09598	49668.3
209.13252	61260.7
210.08423	10858.1
210.09985	5079.2
210.13614	9209.3
211.07535	27556.4
211.0968	16254.4
211.11176	45654.6
211.14812	63708.6
212.0795	3678.2
212.15096	4410.8
213.09094	50690.8
213.12762	29162.8
213.16371	60037.7
214.0947	5065.8
214.16725	8107.4
215.07039	11115.2
215.08501	6651.0
215.10683	37575.1
215.1433	12791.3
215.17943	24478.1
216.09424	4734.9
216.11101	3891.9
217.08607	33087.4
217.10138	41716.7
217.12277	16794.9
217.15852	19005.5
218.10876	4360.2
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577.31134	4642.3
579.29504	7437.8
581.31104	1057262.8
582.31458	295859.5
583.31879	34417.0
597.30438	6254.6
599.32159	417251.1
600.32513	113345.5
601.32605	11941.2
617.33228	38285.7
618.3349	7108.9
623.31946	4877.5
631.34717	8814.6
664.38257	7874.8
682.39508	24306.0
700.40753	18203.3
701.40698	5171.9
708.37787	4766.5
726.38684	16991.1
727.38562	8040.3
744.39539	58058.6
745.40094	18681.8
762.40601	459539.6
763.40924	169260.0
764.41248	24793.9
786.45752	54639.4
787.46307	44837.3
788.47021	5824.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YW
PEPMASS=788.41273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 361.1437) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YW
SCANS=4357
ADDUCT=[M+H]+
EXACTMASS=787.405429530172
FORMULA=N/A
SPLASH=splash10-03k9-0963140100-9be58b82eb208b8f06ef
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.07542	3604.7
103.05404	9907.4
104.0703	4645.4
105.06982	108623.5
106.07314	11128.3
107.04901	43494.5
107.08202	5464.9
107.0854	57780.8
108.05233	3413.3
108.08871	3967.3
109.02802	3551.6
109.06471	274618.3
109.10108	94550.3
109.1067	2862.8
110.06807	80457.7
110.10444	10509.0
111.04385	20748.5
111.06849	4540.1
111.07171	4345.9
111.08034	16976.8
113.0231	22007.5
113.05952	26537.5
114.06302	3321.7
115.03873	5572.6
115.05412	14141.2
115.09921	2668.7
116.07048	11955.1
117.06975	100236.1
118.073	9332.5
119.04903	9934.4
119.08545	82065.4
120.08835	6300.5
121.02834	4004.7
121.06462	32416.1
121.10104	62785.2
122.06803	3474.6
122.10437	7231.5
123.04391	171235.7
123.08031	13464.5
123.11666	51737.1
124.04728	12639.5
124.11997	5849.2
125.02321	4443.8
125.05972	15674.1
127.03885	10544.1
127.07505	6577.6
128.06181	13522.2
128.0703	15258.7
128.17033	2659.1
129.05428	6723.5
129.06491	5714.8
129.06973	119100.7
130.07307	16371.4
130.07735	4670.8
131.04897	13464.9
131.08545	83411.0
132.08862	8797.9
132.10168	5360.8
133.06468	39737.9
133.101	39682.6
133.10536	4625.3
134.07274	3055.1
134.10448	5980.9
134.68663	2750.4
135.0437	16337.7
135.08038	16947.3
135.11659	35441.7
136.12	4587.1
137.05972	32335.4
137.09604	4753.2
137.13263	5440.3
138.06308	3133.9
139.03883	193330.4
139.07521	15778.8
140.04214	13166.3
141.05449	105786.0
141.06966	44293.5
142.05788	8443.7
142.07782	4749.5
143.04935	3437.5
143.08539	74345.7
144.08861	8436.4
145.06462	30284.5
145.10109	67186.2
146.06837	3176.7
146.08107	98262.2
146.10442	7932.4
147.04393	41656.0
147.08017	43159.5
147.11668	63760.9
148.04703	3102.4
148.08345	4944.1
148.12004	9080.2
149.05968	45443.9
149.0959	8373.2
149.13242	53244.6
150.06273	3033.0
150.13548	5248.5
151.03896	28372.4
151.07539	17164.7
153.0546	18571.6
153.06981	16131.1
153.09084	8949.4
154.05753	2795.1
154.07722	3325.6
155.0704	25366.8
155.08542	101232.5
156.08853	12171.2
156.1019	20151.1
157.06487	22105.6
157.08575	3249.5
157.10089	61198.8
158.10446	5516.9
159.04419	4480.1
159.0652	30921.3
159.08029	25448.7
159.11676	46427.5
160.11971	6183.6
161.05969	16208.3
161.09608	9925.4
161.13242	69686.3
162.10014	2786.2
162.13557	5725.4
163.03897	8305.1
163.07526	65493.0
163.11143	4886.5
163.14786	16665.5
164.07883	6199.0
164.09177	12039.2
164.1512	3526.9
165.05455	104710.5
165.06969	8324.4
165.09085	42776.4
165.12732	5193.5
166.05795	8219.4
166.07811	5540.4
166.09427	5023.6
167.07021	103628.5
167.0854	59755.2
168.07353	6370.2
168.08871	6618.6
169.04936	32491.9
169.06468	11293.6
169.08545	3126.2
169.10107	66940.9
170.10449	6165.6
171.08032	31640.3
171.11674	76362.5
171.1279	2854.0
172.11986	9441.0
172.80597	2594.2
173.0596	17168.9
173.09592	22463.5
173.1324	47143.3
174.11235	232866.0
174.13565	9957.6
175.03879	9908.5
175.07533	28363.7
175.11606	72101.5
175.14803	55242.1
176.07826	3351.0
176.11691	18341.5
176.15137	5722.0
177.05453	20603.9
177.0907	9851.8
177.1272	6846.6
178.07718	4407.3
179.07025	13342.2
179.08548	26900.8
179.10603	3540.6
180.08844	3748.0
181.04941	5477.3
181.06494	6694.9
181.08571	45947.4
181.101	84707.0
182.08885	4350.8
182.10457	10453.7
183.06508	77146.6
183.08025	28850.2
183.10159	23599.9
183.1165	46651.9
184.06848	8609.3
184.12012	4031.0
185.05904	5057.9
185.0807	32065.5
185.09566	26367.3
185.1169	4508.2
185.13222	42386.9
186.08426	3312.0
186.13544	4319.9
187.0752	15042.8
187.11151	10069.4
187.14793	41989.7
188.15141	7645.2
189.05432	4612.3
189.09087	22182.3
189.12715	7147.3
189.1638	13746.2
190.09421	3996.0
191.07018	46271.5
191.08504	9171.6
191.10654	5566.2
191.14249	8071.0
192.07341	5193.4
193.04926	3880.8
193.08623	12809.1
193.10083	25623.5
195.08008	15554.2
195.11673	54327.6
196.12001	10629.9
197.05956	6849.6
197.08058	5730.2
197.09586	24517.3
197.13217	36959.9
198.09921	3686.6
198.13542	6092.5
199.07535	21764.1
199.09695	15982.9
199.11151	69104.5
199.14781	42256.0
200.11478	12442.1
200.15092	6208.7
201.09073	27195.0
201.12698	13923.7
201.16354	61373.1
202.09384	3549.6
202.16689	11488.0
203.07005	12400.1
203.10611	5806.9
203.14305	9430.5
205.08604	31281.8
205.10109	27184.6
206.08894	3560.1
207.0649	14844.7
207.08025	8050.3
207.10156	18440.2
207.11676	38081.9
208.11967	4148.5
209.08069	42343.6
209.09578	22137.5
209.13235	24065.6
210.08359	3614.0
210.09969	4308.1
211.07506	21401.5
211.09622	4299.0
211.11121	12766.2
211.13271	3361.2
211.14793	25539.2
212.15137	5042.9
213.0909	28439.4
213.12711	16113.4
213.1637	20392.6
214.09406	4536.9
214.1671	3186.2
215.07039	19361.1
215.10678	12550.7
215.14331	8687.8
215.17902	6245.2
216.10963	2686.2
217.08585	21655.0
217.10127	12615.2
217.12231	5911.6
217.15851	3613.0
219.08061	3775.6
219.10161	8344.7
219.11673	30541.6
220.10547	3254.1
220.11935	3459.9
221.0808	24748.2
221.09595	9454.6
221.13248	28678.6
222.08386	2958.5
222.13554	5560.5
223.0751	7972.1
223.09622	32153.5
223.11154	31827.6
223.14803	24979.8
224.09924	5492.8
224.11514	4388.9
225.07463	32140.4
225.09102	15307.4
225.12723	12331.8
225.16365	94097.5
226.09441	3510.9
226.13156	4718.8
226.1665	16416.4
227.0914	8578.4
227.1064	18948.1
227.1422	6382.5
227.17931	58131.5
228.18301	14358.1
229.08575	8717.8
229.10117	3166.3
229.12238	8384.7
229.14328	42924.6
229.15881	5972.5
230.14677	24827.4
231.10181	10110.2
231.11656	19660.6
231.13733	3457.2
231.14879	9118.0
232.12045	2626.4
233.08073	147530.7
233.09515	11346.9
233.1321	13421.1
234.08405	22123.0
235.07669	4234.6
235.09631	101185.4
235.11134	16280.7
235.1483	14064.3
236.0997	9895.8
236.11388	3038.2
237.09082	14257.1
237.11269	4508.5
237.12715	15578.6
237.16391	21106.1
238.09503	3539.0
238.13023	4806.5
238.16797	2989.4
239.06973	3523.5
239.092	6096.8
239.1064	23030.8
239.14287	9293.8
239.17946	21938.4
240.1824	3782.9
241.08578	9655.6
241.12199	63992.8
241.15823	10926.6
241.19481	46966.9
242.12582	13800.1
242.19785	11028.5
243.06523	3797.7
243.1011	19602.3
243.11542	6774.7
243.13812	5538.6
243.17458	4608.8
245.11742	7324.3
245.13231	15239.9
245.15317	7948.0
245.16504	2742.5
246.13799	3426.0
247.09618	8139.8
247.1114	11777.3
247.1481	16298.0
248.11559	4543.4
249.0907	6466.4
249.11205	10619.4
249.12717	21243.1
249.16402	15553.9
250.1666	4165.3
251.0912	85428.4
251.10631	35026.1
251.14323	5515.0
251.17924	87688.9
252.09479	11479.1
252.10921	4433.4
252.18306	12855.8
253.0865	5090.3
253.10718	95337.7
253.12186	13818.4
253.15862	4881.7
253.19572	19007.4
254.11101	13817.5
254.1243	4044.3
254.16113	3342.8
255.10104	10598.2
255.11668	5346.4
255.13809	8527.4
255.17424	11797.3
256.10483	4935.7
257.08069	64304.3
257.1171	12507.5
257.13196	9878.3
257.18967	3620.1
258.08389	10038.3
259.09622	26374.8
259.11127	10451.5
259.13373	4942.6
259.14783	12520.6
260.09952	4833.5
260.15094	5430.3
261.09058	6705.1
261.11188	16073.6
261.12704	9219.9
261.16351	12000.1
262.11636	4554.9
262.13055	3571.2
263.09296	3512.9
263.1062	10157.3
263.1431	15578.6
263.17883	9968.4
264.14554	3982.4
265.08649	5106.4
265.12231	25424.0
265.1582	8403.8
265.1947	17908.9
266.12595	7209.1
266.19925	4147.5
267.06403	4177.5
267.10196	13662.4
267.13788	19424.5
267.17435	14746.1
267.21063	11376.3
268.14185	5202.9
268.17767	4976.3
269.08014	3974.8
269.10165	45036.1
269.1171	17326.6
269.13223	7757.3
269.18982	267023.4
270.1933	49736.4
271.09634	5570.0
271.11783	3180.4
271.13239	6932.9
271.20615	26288.7
272.20901	4625.9
273.07492	8932.4
273.08923	3662.3
273.11191	8132.5
273.12781	7770.1
273.16364	7721.4
274.11511	4238.4
275.09146	112141.3
275.10626	11638.6
275.1272	9809.5
275.14264	9942.2
275.17908	25387.8
276.09512	17957.7
276.10934	4052.2
276.18326	5217.1
277.10669	12081.8
277.12225	18856.1
277.15802	6743.1
277.19455	28705.4
278.11084	5474.4
278.19809	6584.4
279.10065	3500.2
279.12225	11114.4
279.13766	13172.9
279.17444	8020.1
280.12616	3368.7
281.117	12517.7
281.1312	3740.4
281.1535	10619.7
281.18933	3423.8
283.0975	3741.4
283.11597	4987.9
283.13208	12793.8
283.14771	7680.8
283.16934	4903.7
283.20557	4899.1
285.07556	17199.6
285.11176	7457.7
285.12628	4206.4
285.1492	5701.5
285.16348	7052.5
287.09113	10600.3
287.10565	5488.8
287.12762	20477.2
287.14291	7582.9
287.17865	7042.1
288.13101	4625.3
289.10736	5423.5
289.12213	14239.5
289.14392	6427.3
289.15869	9986.0
289.19476	16024.0
290.19858	3920.8
291.08557	8482.2
291.10123	4483.1
291.13751	22728.5
291.17398	11179.5
291.20993	18855.4
292.17609	3438.7
293.10162	40299.8
293.11703	9921.3
293.1532	9035.6
293.1897	61129.2
294.1051	3975.6
294.19299	17528.7
295.11801	3210.9
295.13251	11064.3
295.16873	3905.6
295.20541	24089.0
296.20911	8743.6
297.11179	4671.4
297.13089	8334.6
297.14801	6395.0
297.16339	4126.5
297.18491	8668.5
299.12726	8642.5
299.14264	5849.4
299.16409	4807.2
299.1795	6390.6
300.13132	4748.3
301.1059	4918.0
301.12253	7410.1
301.14264	5309.0
301.15857	7281.1
301.19516	14445.0
303.08621	16991.5
303.13782	12873.8
303.17447	24801.1
303.20953	7764.9
304.08972	3211.5
304.14087	3205.4
304.17728	4104.2
305.10162	25059.7
305.11719	6828.5
305.15335	12030.4
305.19034	5154.1
306.19327	4290.4
307.117	4171.9
307.13278	12597.2
307.16913	9458.8
307.20566	6340.7
309.11139	5420.9
309.13025	5287.5
309.14783	24086.2
309.18469	22240.1
309.22144	7894.4
310.15005	5589.3
311.11139	12514.3
311.12787	12097.7
311.16309	6317.4
311.20029	196326.8
312.18607	4254.0
312.20367	44476.1
313.1217	7126.2
313.14279	7926.8
313.19412	9156.9
315.12122	6343.9
315.13745	7029.2
315.21066	10304.1
316.21375	4330.7
317.15326	12521.1
317.17303	3951.5
317.19025	15145.5
318.19379	5354.2
319.13214	11846.8
319.16885	12011.9
319.18811	4461.4
319.20551	28403.5
320.17267	3308.6
320.20779	6596.3
321.09677	15292.0
321.1131	4501.0
321.14792	11408.3
321.18469	99943.4
322.10022	3947.2
322.18811	21737.3
323.11215	23925.8
323.16342	5944.0
323.2001	5727.9
324.11438	3597.7
324.13089	5835.9
325.12192	3813.1
325.14182	3691.1
325.15948	5807.9
325.17776	3171.3
327.13834	7524.2
327.15851	46594.6
327.17697	3580.2
327.19357	5873.4
327.21182	4552.2
328.16235	10938.6
329.11835	5508.1
329.13632	5732.8
329.15356	8417.0
329.19016	9088.9
329.21103	10952.2
330.1926	3573.0
331.13419	3344.9
331.16949	4910.2
331.20636	5088.1
332.17627	3119.9
333.11292	3882.4
333.14856	16170.0
333.18439	3765.8
333.22098	14366.1
335.12741	5274.8
335.16394	6453.7
335.20056	26070.1
335.23615	11319.4
336.20413	8631.2
337.12534	3676.2
337.14371	9859.4
337.17947	8366.8
337.21588	21815.5
338.14587	4008.2
338.18158	4182.3
339.10532	4639.6
339.12308	3707.0
339.15836	5920.7
339.17636	4412.4
339.19498	68841.2
339.22836	3197.4
340.19891	17238.6
341.13834	6831.0
341.17261	5798.0
341.1908	6201.8
342.15628	3973.7
343.13278	8159.6
343.17007	4970.7
343.19025	9198.4
343.20737	3877.0
345.14825	9835.1
345.18533	14980.7
345.22083	7652.1
346.22406	3467.3
347.12729	11402.0
347.16382	8470.8
347.20004	17593.9
348.1308	4899.4
348.20477	3719.2
349.14383	4942.8
351.13852	4601.9
351.15872	12378.4
351.21191	3991.6
351.23135	4433.2
352.16281	4076.9
353.21094	9395.6
353.24588	3689.1
355.20605	4539.8
357.13245	3718.8
357.16733	4689.0
357.186	5607.7
357.20587	9663.4
357.22321	4662.5
359.12723	4132.2
359.16415	7339.3
359.1998	7461.6
359.23706	6327.3
360.20276	4465.4
361.12469	3372.7
361.18005	5809.6
361.21637	34098.4
362.21967	8247.3
363.1217	5015.1
363.15884	13149.8
363.19461	22627.5
363.23077	10240.2
365.13828	7557.8
365.17459	8016.8
365.21124	15370.6
366.21356	4047.7
369.13223	4639.1
369.16806	5809.7
369.22101	10979.6
370.22543	5076.1
371.16394	11832.1
371.23682	10109.5
372.20386	3632.4
372.24033	3510.7
373.21619	6214.4
375.23126	9922.4
376.23511	4132.3
377.13788	4397.2
377.21121	8775.1
377.24643	6451.0
379.20493	5904.2
379.2265	79768.1
380.22968	21691.4
381.20395	12811.1
383.14886	11555.5
383.20004	4739.2
383.22202	16669.4
384.22391	4518.3
385.18073	6028.8
385.21591	10614.6
387.15988	4368.1
387.19595	4390.5
387.23154	6372.5
389.21115	7316.0
389.24573	4345.8
391.22565	7863.0
392.22949	4422.7
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393.24207	6081.1
395.21979	4426.3
397.18109	4235.8
397.2153	14483.9
397.23715	147164.7
398.21936	5033.1
398.24097	38913.6
399.14212	4408.1
399.24786	3780.6
401.15909	11379.6
402.16318	4580.6
402.24985	4289.1
403.15344	4713.2
403.18936	3895.3
403.22699	38907.0
403.25101	5732.0
404.19278	3662.7
404.22964	12101.0
404.25363	4312.0
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405.24158	7915.5
407.14832	5103.4
407.22144	3973.5
409.23645	24741.1
410.24084	8715.2
411.19305	5675.2
413.21143	6609.1
413.24762	3619.1
414.21402	3767.3
415.18951	3556.4
415.19873	3522.8
415.22623	30583.6
415.26111	3984.4
416.22952	8884.6
417.24197	11232.8
419.16986	10124.7
420.17163	3075.1
421.16275	4007.8
421.23663	73175.5
422.23941	23378.2
423.1792	4164.5
423.25113	6253.4
427.24896	9290.4
429.20615	6156.3
429.27762	3740.4
431.22046	4966.8
431.25583	8005.3
433.23706	23484.8
433.27109	3231.1
435.18015	3584.6
435.25174	20793.5
437.24612	3338.3
439.18982	4543.5
439.24677	50048.5
440.24976	17368.5
441.24146	7734.7
442.24448	3947.4
447.21341	4769.1
447.34775	6582.2
449.22839	3869.4
451.24457	16342.5
452.24994	4525.1
453.19031	6190.0
453.27768	5391.5
455.18469	7796.9
455.2576	11140.1
455.28937	4248.6
457.19974	8990.7
457.23511	4673.1
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458.27853	4331.2
459.25229	8272.6
460.25787	6630.5
463.26257	12480.0
464.26465	4099.3
465.27716	3704.8
469.26001	5903.8
473.19553	11307.0
473.26941	12699.0
474.19901	4410.7
474.27066	4025.5
475.2124	13600.7
475.24835	3081.1
475.28448	20972.6
476.28885	4979.3
477.26154	6817.0
479.25809	13676.5
480.258	4200.4
481.27319	25528.4
482.27692	8089.9
483.25378	5664.2
483.28815	15740.9
484.29233	7448.8
485.24796	21288.9
486.25433	5231.8
491.20563	15916.2
491.27832	12323.4
492.21036	6474.1
492.28339	7301.2
493.22174	21061.4
493.29504	17095.5
494.2233	7049.7
494.29761	7129.4
497.26862	16696.3
498.27225	7224.3
499.28363	36887.1
500.28622	10711.6
501.26575	5489.5
501.29904	24252.6
502.30203	14122.7
503.27921	7081.5
505.255	3842.3
507.25131	29126.2
508.25671	8319.8
509.21817	14216.6
509.26273	29565.4
510.21967	6340.6
510.27161	12030.0
511.23175	12307.3
511.26984	3866.7
515.27716	14732.9
516.28198	4820.8
517.25873	5328.7
517.29382	35969.6
518.30066	5019.9
519.27319	5179.5
519.30884	28226.7
520.31219	7413.4
525.26306	62943.6
526.26666	21152.9
527.27802	69302.7
528.28125	28195.8
529.25433	5061.8
529.29022	6512.8
533.28998	5669.6
535.30383	16865.6
536.30737	4664.9
537.3186	17406.4
538.32471	5148.5
542.32263	9176.2
543.2738	137186.5
544.27692	52323.3
545.28876	148106.3
546.29205	56988.3
547.26215	3890.2
547.30206	17852.6
548.30518	4708.1
549.28406	5879.6
558.32489	6775.7
559.33032	14716.2
560.33234	30733.5
561.28436	224899.0
562.28778	98625.1
563.29889	316956.7
564.3028	145128.6
565.2713	4417.1
565.31238	37242.8
566.31396	10362.3
567.29376	7627.8
579.29474	318316.7
580.29828	129691.7
581.30975	185713.9
582.31372	76440.6
582.35962	4951.1
583.31702	8661.7
597.30511	98457.1
598.30884	39239.9
599.32007	51001.9
600.32379	23218.7
601.33118	4550.5
607.28711	9891.2
615.31677	57373.6
616.32013	21609.1
617.32715	9851.7
625.29773	29881.5
626.30157	10721.2
633.32593	8577.9
682.39484	4029.4
700.40369	4216.1
708.37311	25893.8
709.37378	8884.5
726.38245	45320.4
727.38446	26497.8
742.37793	4028.5
744.39319	7568.9
745.39789	6583.5
748.3916	6112.3
749.39282	4665.2
762.40601	48755.7
763.40814	25044.0
764.40955	7216.6
770.37244	35578.5
771.37494	21536.5
788.38086	159604.3
788.46747	160577.4
789.38397	83361.1
789.46979	53874.4
1010.64392	3394.6
1123.86951	3677.2
1135.00171	3846.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YX
PEPMASS=793.486312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 366.2173) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YX
SCANS=4358
ADDUCT=[M+H]+
EXACTMASS=792.479011515634
FORMULA=N/A
SPLASH=splash10-001l-6940000000-9384edfe068ebed1de42
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.01858	8120.0
55.05495	21284.7
57.03422	19310.8
57.07064	5457.1
61.02575	3446.6
61.02913	58676.5
65.03917	3755.5
67.05492	79874.8
69.03416	28151.1
69.07057	30251.7
70.15786	3803.2
71.01333	1920.3
71.04983	9842.1
73.02911	29865.1
73.77355	1561.7
74.09675	2030.3
75.04483	3303.3
79.04957	2872.0
79.05481	65784.5
81.0341	12436.0
81.07049	79388.4
81.07512	1269.9
81.07607	2439.2
83.04959	7728.8
83.08623	13522.2
83.73004	1916.4
85.029	63257.6
85.06532	10055.5
86.09682	8116.2
87.04436	5188.5
91.03956	48033.7
91.04878	2791.5
91.05473	55969.1
93.06366	1806.0
93.0704	69448.3
95.04953	7702.7
95.07915	3358.2
95.08601	74724.1
97.02232	3242.4
97.02895	44830.3
97.06541	10548.5
97.10165	5448.4
99.04418	5683.3
99.08083	4626.9
101.02381	6723.7
101.05998	2286.7
103.03903	3709.6
103.05489	3142.0
105.0453	1990.6
105.07033	51230.3
107.04955	3934.4
107.07821	3304.7
107.08591	49596.2
107.60283	2202.7
109.02872	5901.5
109.0649	7766.5
109.10154	29377.0
111.08073	7728.8
113.06007	3600.3
115.03933	3773.8
115.05454	2485.2
117.0556	2375.9
117.07017	35464.3
119.08584	51146.3
121.06492	4100.5
121.1015	38792.4
123.08075	9971.1
123.11725	8448.4
124.99952	2090.7
125.09635	6697.8
127.03901	15873.3
128.06227	4362.4
129.05466	15713.8
129.07013	33180.9
130.07726	2413.5
131.08572	47738.4
133.10138	41812.1
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135.117	28699.9
137.09619	4567.0
141.06998	16813.2
142.07874	2011.8
143.08566	31521.6
145.04941	6786.4
145.06355	1910.3
145.10123	51120.1
147.0804	5126.5
147.117	30330.2
149.09572	12575.8
149.13255	14351.4
151.11163	4636.0
153.07008	5008.0
154.07753	2607.0
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155.08563	26401.2
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157.10139	37792.2
159.11696	42613.6
161.09625	8983.3
161.13257	18126.6
163.11205	8734.9
163.14839	4727.2
165.07037	4947.4
165.12785	2310.1
167.08562	17087.4
168.09303	2725.4
169.10132	33814.1
170.10907	3286.3
171.10254	2149.8
171.11671	42717.5
173.0963	4089.4
173.13268	26687.0
175.11176	7364.4
175.14851	9747.5
177.12749	4650.4
178.07617	2254.4
179.08549	11835.8
180.09352	3253.3
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183.1172	40981.9
184.07373	27887.4
185.07625	2838.9
185.09602	3970.9
185.11635	2794.8
185.13272	30004.7
187.11186	6322.1
187.14821	16781.7
189.12714	6471.3
189.16412	5512.5
191.08626	3680.6
191.14388	2501.6
192.09354	3172.5
193.10118	17973.0
194.10948	2917.6
195.11722	31921.3
197.09729	3288.3
197.1144	2790.9
197.13274	34706.0
199.11121	5871.8
199.12924	2129.8
199.14891	19901.2
201.12733	7365.5
201.1638	10038.4
203.08589	1893.1
203.10771	1970.5
203.14258	2996.9
203.17917	4104.1
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206.10916	3502.4
207.11722	19288.0
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209.13266	29267.9
210.13931	2291.8
211.11198	3799.0
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213.16472	12299.7
215.14275	5214.5
215.17931	7895.0
217.10089	4248.2
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224.15514	2141.7
225.12689	6416.2
225.16479	16345.7
227.14255	4751.2
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237.16412	20991.9
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241.15891	4327.3
241.19427	6408.3
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248.155	2428.9
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250.17049	2001.5
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251.17937	10802.2
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255.14011	2323.1
255.17194	3114.3
255.21135	2455.5
257.1311	3606.4
257.18695	2390.0
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261.16248	14774.5
262.1713	2403.5
263.14316	5389.9
263.17917	20040.9
265.16171	2314.6
265.19537	11961.8
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271.14484	4366.4
273.16388	8852.3
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281.18854	4556.3
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301.19379	5984.4
303.17722	3978.9
303.21246	5167.3
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305.22552	6599.4
307.20514	4159.6
313.18991	2797.5
315.21042	6442.1
317.18863	4464.5
317.22699	5914.6
319.2038	5326.8
319.24243	4495.2
321.22162	3578.0
327.21002	3207.1
329.22702	5303.1
331.20203	3335.7
331.24203	3353.2
333.2197	3550.0
333.25958	2770.5
341.22626	3253.6
343.24533	3177.3
345.21909	4129.2
345.26096	2632.6
347.2356	3819.2
349.25385	3959.4
359.23569	2539.2
361.25357	2712.0
373.25269	3107.8
385.25067	2585.7
387.27054	2814.1
391.26004	2918.8
397.2446	2468.8
415.29996	2214.9
425.27917	2071.3
441.31573	3271.2
451.29654	3163.0
469.30612	3369.0
509.32645	2581.1
521.38123	5595.3
533.35413	2024.8
535.34088	1841.3
539.38745	13470.0
557.39795	3253.3
561.35687	3932.4
562.36401	3004.0
613.42297	6460.1
629.41254	2826.7
631.43567	101365.0
793.48944	10007.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YY
PEPMASS=794.4331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 367.1641) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YY
SCANS=4359
ADDUCT=[M+H]+
EXACTMASS=793.425799819579
FORMULA=N/A
SPLASH=splash10-000b-0953010000-62d286ae6999ad020ec3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05957	6372.0
102.05491	9435.3
103.05421	10514.0
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105.03334	11350.5
105.06987	210773.7
106.07314	11325.3
107.04912	51605.1
107.08552	111475.4
109.06475	32384.7
109.10118	169323.5
110.06004	7353.6
110.10443	5261.7
111.04403	33551.2
111.08046	22422.6
113.02333	34713.9
113.05962	42166.1
115.03889	32059.0
115.0543	25122.7
117.06982	188224.4
118.07317	10128.3
119.04897	10575.1
119.08553	182777.0
120.0889	5081.4
121.06043	4420.4
121.06474	70898.1
121.10114	109206.5
121.7429	3957.4
122.06824	3949.0
122.10451	6043.1
123.044	100138.9
123.08028	24817.0
123.11672	123274.0
124.04707	6208.8
124.1202	8116.3
125.02335	19996.3
125.05962	25176.2
125.09609	6271.1
127.0391	6032.8
127.0753	15280.8
127.92365	4138.8
128.06242	17771.0
128.07048	80655.7
129.05452	18801.8
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130.07739	4740.4
131.04903	27275.2
131.08548	215031.2
132.08875	7424.1
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133.09601	6767.1
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134.06813	3718.7
134.10446	5209.6
135.04387	14015.8
135.08034	34611.9
135.11673	66441.6
136.1199	4268.5
137.0596	65706.2
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139.03888	759339.6
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140.04216	29466.2
141.05453	145035.2
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142.07774	5192.8
143.08548	169789.4
144.0887	9459.7
145.06471	49014.1
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145.1069	7316.8
146.0811	516675.4
147.0439	15927.4
147.08009	88181.3
147.11673	111962.2
148.11995	7616.8
149.05969	76443.7
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149.13246	103543.2
150.13582	4318.7
151.03893	10245.2
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153.05455	17461.9
153.06969	19605.3
155.07025	84347.3
155.08545	143678.7
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157.06476	34534.2
157.08615	5986.7
157.10117	95205.5
158.06789	5600.1
158.10455	5242.6
158.24776	3862.3
159.06534	4772.5
159.08041	43034.9
159.11681	80658.8
159.12282	6420.4
160.11998	5510.7
161.05965	19465.6
161.09595	23162.8
161.13243	113712.1
162.13597	8671.6
163.03894	4540.8
163.07533	62733.0
163.11147	4917.7
163.14793	42172.1
164.0916	38827.4
165.0546	138469.1
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165.09088	60533.8
165.09711	4137.2
165.12741	6868.1
166.05771	6670.1
166.07835	4274.6
167.07025	371413.9
167.0853	102728.3
168.07368	26248.7
168.08861	7446.4
169.04939	5073.0
169.06512	13006.5
169.08592	7645.5
169.10107	131280.9
170.1044	7587.4
171.06508	10350.1
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171.11674	99459.6
172.12009	8641.7
173.05975	18807.9
173.09595	39413.4
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176.15152	11473.7
177.05458	46515.3
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178.0779	8965.4
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179.0854	62497.0
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181.06477	11477.2
181.08606	34341.6
181.10101	124978.1
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182.74271	4199.8
183.06517	156800.2
183.07294	8000.9
183.08034	46980.2
183.10132	23939.6
183.1167	70706.5
183.1245	4499.5
184.06866	13174.5
184.12006	6423.5
185.05991	11863.4
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185.09573	35123.6
185.13243	63467.7
186.08382	7927.0
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187.0755	35121.1
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187.14798	65099.0
189.09085	31269.7
189.12749	6006.3
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191.07016	46178.2
191.08531	27837.0
191.10696	6502.7
191.14279	26921.0
192.09294	4073.1
193.0863	21455.7
193.1011	67030.2
194.10428	6228.2
195.08031	22914.9
195.11668	83016.3
196.12016	8286.0
197.06013	6168.7
197.08191	4905.0
197.09605	44090.8
197.13222	51808.2
197.14069	3808.8
198.13586	9920.7
199.0753	28024.8
199.09718	4700.6
199.11171	46481.9
199.14799	102589.5
199.15674	6236.9
200.15114	5102.6
201.05479	5851.0
201.09082	42671.4
201.12727	18380.0
201.15451	4774.3
201.16362	143294.8
201.62296	4109.5
202.09428	5898.2
202.1669	16222.3
203.06984	8570.0
203.08446	7559.7
203.09259	5099.4
203.10696	13176.9
203.1431	9055.9
203.17946	7495.9
204.09386	6712.7
205.08658	18246.8
205.10121	73546.6
205.15913	9020.4
207.06528	11566.5
207.08061	14165.7
207.10187	25475.9
207.11678	89382.1
208.12067	6594.4
209.08081	65580.5
209.09583	36367.3
209.13234	45377.8
211.07547	16939.6
211.09657	10871.3
211.11163	37113.5
211.14804	47113.6
211.15726	4406.1
213.09088	29236.9
213.12738	23748.4
213.16373	42232.0
214.16702	6095.9
215.10693	25295.6
215.14314	8198.6
215.17973	12303.3
217.086	19034.9
217.10124	34625.5
217.12273	7805.5
217.1584	8860.2
217.6328	3809.9
218.10869	7548.3
219.10135	20445.5
219.11681	69008.1
220.12082	5701.4
221.09622	39785.3
221.11612	4908.9
221.13249	91721.8
222.10043	4296.0
222.13698	7054.6
223.07524	9762.5
223.09656	8461.6
223.11177	47645.6
223.14822	32226.3
225.09097	35003.3
225.1125	7548.4
225.12769	21909.1
225.1638	74663.2
225.17389	6322.9
226.16806	6842.6
227.07111	5722.6
227.09184	17239.8
227.1066	36630.9
227.1434	12112.1
227.1794	43425.0
228.10954	4733.5
229.0863	11252.3
229.10181	15947.6
229.12259	18589.1
229.15939	11881.8
231.08107	5177.1
231.10181	28911.8
231.117	41020.8
232.12383	5766.0
233.09605	22280.6
233.11914	7353.0
233.13246	53188.1
234.10156	3959.1
234.13702	8067.8
235.09695	164525.5
235.11198	32606.5
235.14804	34325.3
236.10027	14156.5
237.09132	29007.2
237.11263	14866.9
237.12714	31339.2
237.16353	20659.1
239.10658	34136.3
239.14267	28115.2
239.17934	17788.2
240.11128	4751.0
241.08675	7502.2
241.12233	48993.5
241.15863	25285.4
241.19499	69766.3
242.19838	8545.5
243.10217	28027.8
243.11546	21840.1
243.13776	7876.5
243.17528	9378.4
245.09665	8918.7
245.11798	11921.6
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246.1366	4693.5
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247.11229	31837.5
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251.1066	50565.4
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251.17929	60785.3
252.18492	6064.7
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253.10756	84046.4
253.1227	33988.0
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255.10202	17650.7
255.1161	8206.1
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256.10709	4839.3
257.09625	5458.7
257.12006	26575.3
257.13303	28854.4
257.15366	5234.9
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261.09125	8866.0
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261.12781	21537.2
261.16428	16831.8
263.10663	31291.1
263.12854	8644.1
263.14368	43678.3
263.18024	13989.8
264.11078	7940.6
265.12244	50079.0
265.15842	27456.7
265.19516	28298.2
266.12665	6225.9
267.10223	10622.2
267.11658	5939.5
267.13776	48473.5
267.15005	4042.1
267.17526	6004.6
267.21106	15466.7
268.14243	10650.4
269.11786	31693.7
269.13278	10945.0
269.15396	8898.2
269.18976	44589.2
271.09671	10583.5
271.1333	18878.1
271.14868	15823.5
271.16913	5612.2
272.15369	4930.7
273.11279	25520.6
273.12811	22987.6
273.15042	5945.9
273.16287	19960.7
275.09247	4723.3
275.10638	5193.6
275.12845	18057.1
275.14383	17064.4
275.17941	46530.6
276.1842	6446.4
277.10815	8972.5
277.12183	39179.4
277.15848	25733.7
277.19522	55764.8
278.19937	11196.5
279.10226	9535.5
279.12305	30078.6
279.13876	30303.4
279.1748	9246.6
279.21152	7145.1
281.11789	22629.1
281.13223	8477.4
281.15359	25120.7
281.19073	4381.6
283.13339	24295.2
283.14893	23462.7
283.17007	8881.2
283.2059	8721.0
285.11249	18739.3
285.12927	14509.1
285.14935	13791.8
285.16425	12983.0
285.18546	5503.2
286.17102	7091.6
287.09201	14073.4
287.10809	8165.0
287.12842	42769.9
287.14395	20497.0
287.17969	10578.3
288.13214	5799.9
289.10828	6602.2
289.12192	19023.6
289.1431	10395.8
289.15958	14962.3
289.19513	23485.9
290.12833	4473.3
291.13797	58748.5
291.1752	12006.7
291.21048	37555.8
292.14188	4479.3
292.21539	8820.0
293.10257	6270.1
293.11774	22831.5
293.13312	4788.9
293.15427	14604.4
293.18948	37237.2
293.22656	14061.1
294.12042	4504.7
294.15784	8111.0
295.13376	29088.9
295.147	7222.6
295.1701	10243.0
295.20563	22200.9
297.11304	13760.3
297.13251	15314.3
297.14932	13015.7
297.16428	8389.5
299.12845	24726.4
299.14377	8905.0
299.18048	13888.9
300.13242	6053.2
301.108	4660.0
301.12384	11691.1
301.14429	17054.7
301.15985	13119.6
301.19467	24677.7
302.12759	5514.6
303.08755	5769.8
303.12195	6743.0
303.13882	36084.5
303.15863	7404.7
303.1741	33026.3
303.20978	18179.8
304.14175	5709.2
304.21497	5529.5
305.03271	4149.6
305.10287	33558.8
305.11838	10557.8
305.13831	4629.5
305.15363	21544.4
305.1911	13366.5
305.22662	9381.9
306.1051	5044.5
307.11765	8558.7
307.13379	24305.4
307.17029	6162.7
307.20648	5104.0
309.14841	79085.0
309.16455	9038.3
309.18512	10886.3
309.22134	24143.0
310.15225	9312.3
311.12823	14301.9
311.1445	9695.7
311.16425	12733.7
311.20038	79467.4
312.20447	6107.0
313.12637	4245.7
313.14374	22047.5
313.16006	6736.6
313.19623	9675.1
315.12286	7524.9
315.13898	13608.4
315.15884	9086.6
315.17538	4660.1
315.21021	32145.5
317.11783	9763.3
317.15408	26484.0
317.19064	20546.4
317.22772	17110.1
318.15765	4202.2
319.13318	21147.5
319.17044	13522.7
319.18753	2933.4
319.20551	79900.8
319.24246	4162.0
320.20947	11041.9
321.09778	14134.3
321.14893	8127.9
321.1662	7974.9
321.18448	59954.8
321.20044	4423.2
321.22165	6616.6
322.18973	13033.8
323.1134	45963.2
323.12927	14803.8
323.14615	5012.1
323.16501	10316.2
325.14392	10558.3
325.16074	7227.7
327.13931	12166.3
327.15881	144248.4
327.2121	5458.6
328.14508	4559.9
328.16351	17396.6
329.12158	5253.0
329.13776	6225.5
329.15552	19634.0
329.19125	9304.5
329.22665	5900.9
331.13403	11490.5
331.15265	6417.0
331.17093	7830.7
331.18942	5537.8
331.2074	8067.2
333.11319	14331.9
333.14944	11899.0
333.18564	6668.9
333.22058	41208.3
335.12875	11154.9
335.1651	14367.1
335.19965	26137.9
335.23679	40703.4
336.20685	5150.9
336.23944	5720.8
337.14334	23369.8
337.17813	18039.4
337.21582	46935.1
338.22009	5711.5
339.12305	8445.1
339.14096	6338.6
339.15826	7127.3
339.19617	15053.0
341.13922	16835.2
341.1568	7863.4
341.1738	5839.7
342.1972	4232.4
343.13425	8040.1
343.17029	17429.8
343.20685	14696.9
345.13208	7135.8
345.15005	15603.0
345.18494	20493.3
345.22284	12106.8
347.12961	11492.7
347.16486	19167.1
347.19928	22322.1
347.23648	9005.0
348.2052	7317.7
349.14554	4817.6
349.21719	5992.6
351.16037	11510.8
351.23257	13686.4
353.13834	9415.4
353.15662	6372.0
353.17441	7826.6
353.21057	8260.8
353.22775	17426.5
353.24927	13142.1
354.23056	5382.9
355.13507	6720.5
355.15308	7070.2
355.1709	10666.1
355.20782	6145.5
355.24371	6792.2
357.13144	7484.0
357.15036	8869.0
357.18726	6320.1
359.12872	7936.7
359.14792	6814.7
359.20142	8421.8
361.14511	13089.4
361.18091	10750.3
361.21616	70286.8
362.22083	6013.4
363.15994	10170.0
363.19485	20352.7
363.23059	22440.6
365.13889	11227.6
365.17435	24674.9
365.21066	32325.2
366.17947	5474.7
369.18588	5555.0
369.22266	8665.4
371.16592	15336.3
371.23804	20520.8
373.14502	8414.8
373.18393	5690.6
373.21643	6092.0
373.25378	14911.4
375.142	5384.8
375.19775	4711.2
379.15506	7936.2
379.19125	7052.1
379.2265	160747.3
380.22937	29529.4
381.16895	6789.4
381.20624	9999.6
381.22427	7413.7
381.24133	20874.2
383.14758	18182.4
383.22366	18681.9
385.14371	5457.4
387.19598	9833.1
387.23398	11096.5
389.17715	6318.0
389.24866	6424.4
391.15515	8918.6
391.19135	6007.1
391.26248	6866.3
393.15344	4518.3
393.18668	12193.7
395.16943	5787.3
395.20105	6363.5
395.23843	12690.4
397.23715	371894.0
398.24057	69184.9
399.23322	34903.5
401.15778	27174.5
405.17053	6973.0
405.24353	6828.9
409.16718	8838.3
411.16711	5518.7
411.19669	9004.0
413.17911	7745.9
413.21402	12765.3
413.2482	14944.9
415.19211	4170.8
415.26526	12229.6
417.21628	7132.6
417.24167	34076.1
418.24777	6325.5
419.16824	17756.6
423.18307	6938.3
423.23141	5524.6
423.25546	15716.3
427.19409	4562.6
431.22867	8100.7
431.26022	13930.5
433.20221	7984.0
433.2749	6150.0
435.2525	76693.0
436.25858	14351.3
439.19424	18164.5
439.2648	18154.8
441.2413	20750.5
442.24576	6754.5
447.34875	7653.2
449.23383	5757.6
454.26755	4918.8
457.20276	16097.8
457.27322	21984.3
459.25528	16627.4
461.27069	5726.5
463.26187	23668.6
464.26956	5532.6
465.24429	8585.6
465.27933	7574.6
466.24631	5272.8
475.21133	22754.8
475.28461	40530.4
476.21606	6729.3
476.28934	7670.9
477.26349	20269.4
478.26657	5324.3
481.27338	37278.9
483.25735	6651.1
483.28738	29071.5
484.29596	5256.6
485.27109	9151.4
491.25638	26706.0
493.22336	29159.0
493.29465	54165.7
494.29965	17325.2
495.27838	4313.9
499.28387	26878.6
500.28983	10719.2
501.26532	11171.4
501.30267	44558.4
502.30612	12213.0
503.28146	8012.9
509.26755	64893.1
510.27359	17281.9
511.23273	37534.4
511.30865	11523.1
512.23889	5039.9
517.29871	14479.2
519.31042	67486.7
519.34302	5277.0
520.14319	4998.1
520.31696	5872.2
527.27905	106533.1
528.28094	25604.0
537.31989	25105.4
545.28955	189412.7
546.29211	42924.4
555.33185	5680.3
563.30029	323896.2
564.30365	83400.3
565.31952	5950.7
570.73718	4799.0
581.31079	245774.9
582.31458	63452.4
599.32159	88194.7
600.32538	25402.3
641.33575	5187.6
664.3905	6164.3
682.39874	7041.2
726.38837	7577.9
744.15399	4524.8
744.39673	9506.3
762.40527	54571.0
763.41406	12658.8
775.62238	5018.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004YZ
PEPMASS=794.430639
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 367.1616) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004YZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004YZ
SCANS=4360
ADDUCT=[M+H]+
EXACTMASS=793.423339233446
FORMULA=N/A
SPLASH=splash10-00kk-0942010000-3bf7cc05718260aaddce
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05984	3424.8
102.05515	2452.8
103.05452	2293.3
104.07059	7924.1
105.06989	48377.2
106.0732	10753.7
107.0492	12775.4
107.08547	37398.5
108.08877	7203.4
109.06475	15630.8
109.10115	36253.8
109.94781	2190.0
110.06023	1998.7
110.06818	2586.6
110.10456	7617.7
111.04407	11649.2
111.08054	2202.3
113.02328	11446.5
113.05977	9404.9
113.62672	1851.0
114.06297	3863.6
115.03866	2553.1
115.05412	5960.7
117.06987	45480.0
118.07312	11828.2
119.04926	3096.3
119.08548	46585.9
120.08877	7720.7
121.06486	17391.6
121.10111	23349.2
122.1046	3670.2
123.04408	26054.0
123.08041	8451.7
123.1167	20411.3
124.04752	5296.3
124.08321	2116.6
124.12016	8492.8
125.02333	3568.4
125.05965	6540.7
127.07539	3036.9
128.06236	5582.6
128.0706	21179.1
129.05435	5085.9
129.0658	2181.9
129.06976	54553.2
129.07387	5997.8
130.07324	16025.6
131.04912	4842.1
131.08553	47600.4
132.08875	11605.4
133.06461	15342.0
133.09259	2365.0
133.10112	22868.9
134.06819	3386.2
134.10445	8408.3
135.04407	2314.2
135.07162	2219.3
135.0808	4126.8
135.11676	15036.9
136.12015	7006.7
137.05966	16094.8
137.09604	3217.6
137.13287	2501.4
138.06284	4089.4
139.03889	174481.3
139.07529	7076.5
140.04218	44467.8
140.04735	2916.0
141.04317	6678.7
141.05458	28368.9
141.06978	19684.4
142.05772	11631.5
142.07306	7971.9
143.08553	35450.4
144.08902	13811.6
145.06465	15452.3
145.10107	25236.0
146.08112	137116.5
146.1044	9125.9
147.04382	5982.8
147.07941	18026.2
147.08543	18155.0
147.11679	28205.2
148.04724	2311.4
148.08446	8647.5
148.12019	8575.3
149.05963	22213.8
149.13243	20018.1
150.0631	6233.2
150.13583	7490.2
151.07533	6348.1
153.05438	6308.3
153.06987	4429.1
155.07027	16204.9
155.08545	26285.0
156.07364	6083.3
156.08896	6788.5
157.06487	7017.7
157.10135	16776.0
158.06789	3866.7
158.1046	6876.6
159.08043	9888.3
159.11688	17374.0
159.77766	2162.5
160.08386	7710.7
160.11974	10223.4
161.05957	5448.9
161.09627	5237.6
161.13248	26062.1
162.06334	2576.7
162.13557	5046.5
163.0753	16621.5
163.14812	7027.7
164.07877	4255.1
164.0919	7891.7
164.15176	2409.6
165.05467	40970.7
165.06978	4678.9
165.09065	13455.8
165.12741	2345.9
166.05789	10153.9
166.09425	5004.5
166.72171	2423.3
167.07028	84149.8
167.08551	25902.6
168.07353	30141.5
168.08871	8335.3
169.04919	2226.3
169.06468	4892.1
169.10115	30999.4
170.10458	10293.3
171.08046	11855.8
171.1167	23221.4
172.08377	4714.4
172.11978	11915.2
173.05968	6822.6
173.09602	8534.1
173.13251	16501.8
174.11237	2870.3
174.13571	8981.0
175.07521	8575.9
175.1115	3726.7
175.14807	24377.0
176.07829	3380.3
176.15175	13582.4
177.0546	10452.8
177.09077	4418.0
178.05818	6744.6
178.09415	3690.3
179.08536	14097.5
180.08873	6977.9
181.08575	6664.3
181.10101	23716.0
182.08896	2436.2
182.10449	11831.5
183.06509	34987.8
183.08041	7414.2
183.10139	7642.5
183.11638	10317.8
184.06839	12522.3
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184.12004	6612.4
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186.13579	6483.5
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187.1478	12679.4
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188.15144	4637.8
189.09087	5367.9
189.16383	6059.2
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191.14345	4390.8
192.07335	3706.2
192.08871	5520.9
193.08568	5473.8
193.1013	15291.7
194.10457	6216.3
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196.12019	8711.8
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198.09924	4691.5
198.13585	3071.6
199.07549	5518.2
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200.15147	8761.5
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202.16685	19260.9
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210.1358	5399.1
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211.11183	5771.0
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213.09102	8401.9
213.1273	3201.0
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214.16685	5400.2
215.1068	5176.5
215.1427	4236.2
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217.08578	4163.9
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220.12021	8116.7
221.08041	2395.7
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222.09988	3529.2
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223.11197	10856.1
223.1481	8674.6
224.11499	4395.5
224.15179	4806.7
225.09103	6332.4
225.12721	2749.4
225.16417	12851.1
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226.1306	4238.8
226.16737	10666.6
227.10666	2994.3
227.14279	5750.1
227.17946	8101.5
228.10988	3554.9
228.14708	2253.7
228.18288	7986.1
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230.08939	2208.8
230.12495	3006.4
231.10229	5347.5
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232.1201	6385.0
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234.13623	4820.6
235.07561	3353.7
235.09645	34455.5
235.11139	7498.7
235.14842	5379.5
236.0999	17412.5
236.11533	4476.5
236.15105	6244.6
237.09111	5108.1
237.10197	3952.1
237.11362	2474.8
237.12753	6298.4
238.09464	2416.0
238.13173	3547.2
239.10646	6646.8
239.14349	5650.0
239.1795	5920.5
240.10992	6694.8
240.14677	3217.1
241.12204	6855.1
241.15866	3783.8
241.19525	11574.8
242.12573	5092.9
242.19833	8712.9
243.10141	6670.8
243.11761	2144.3
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244.10474	3238.6
244.12009	3506.2
245.11771	2739.2
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246.13647	4753.6
247.11176	5202.7
247.14832	6812.1
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249.09116	4857.4
249.11226	5989.5
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250.1311	8405.1
250.1678	3180.3
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253.12061	3640.5
253.15886	2977.9
254.1106	8393.3
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256.12003	2912.4
257.11688	4053.4
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258.13541	3033.1
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261.11182	8446.3
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265.15872	4213.4
266.12546	6144.6
266.19788	3090.0
267.10065	2971.4
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267.21152	4124.2
268.14099	4600.6
269.11761	3817.5
269.13156	3578.7
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270.12054	3578.9
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276.18317	5301.5
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277.19498	9991.0
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283.13306	3272.5
284.15103	3118.5
285.11249	3210.1
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285.1636	3062.8
285.18365	3276.0
286.13055	5093.8
287.09106	4414.5
287.12811	7210.6
287.14249	3282.3
289.12268	3637.1
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290.12604	3105.5
290.16208	3503.3
290.19858	3258.4
291.13803	7362.5
291.21121	4618.0
292.14154	8376.5
292.17834	3320.3
292.21457	7578.8
293.11694	3217.0
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293.19034	5043.2
294.19455	5326.5
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300.13077	3853.5
301.14264	2566.4
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303.1387	4204.4
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305.10147	9152.8
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306.10516	3919.0
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312.20435	12160.9
313.14334	5366.4
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316.21381	3013.2
318.15695	3349.9
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320.13599	5440.1
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322.18753	14013.5
323.11212	7075.7
324.11536	7627.9
327.1395	4000.1
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328.16263	17448.0
332.17416	2803.4
333.22089	5291.5
334.15152	2983.5
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335.19952	4942.7
335.23599	3513.4
336.20401	6513.9
336.23962	4607.1
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337.17899	3372.8
337.2164	3695.6
338.21948	8487.1
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342.14267	3055.5
343.20468	3015.6
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348.13135	3225.8
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351.15842	3102.4
354.23117	5223.5
361.17917	2645.3
361.21609	8978.4
362.2196	15257.1
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364.16333	3529.7
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366.14212	2763.0
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372.24045	3176.9
374.25461	4591.0
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380.22955	29036.9
381.20673	3232.8
381.23453	8462.9
383.14877	3908.7
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398.24069	71327.6
399.24393	21578.6
401.15942	6908.0
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405.24326	3449.3
418.24527	6725.8
432.44659	2417.6
435.25241	9331.3
436.2562	12359.7
437.25824	6535.4
438.24905	2430.2
440.19312	4441.6
447.34619	4296.2
458.20554	3151.3
458.27698	6019.5
459.20789	3104.4
460.25665	3101.9
461.25952	2573.8
464.26788	3987.5
466.2814	3963.1
476.21564	3195.8
476.28751	7463.9
477.29034	3442.3
481.27438	4983.6
482.27692	7857.8
483.28845	3187.3
484.2923	6006.8
484.58374	2816.9
492.26175	6810.8
493.22452	2707.5
493.26154	3942.5
493.29492	4025.9
494.22379	5821.2
494.29813	6959.6
495.30194	5297.2
500.28751	5845.6
501.2951	5297.1
502.26971	3723.6
502.30392	8227.0
503.30618	3514.1
509.26825	7080.7
510.271	12648.3
511.23743	3312.2
511.27423	3720.9
512.23578	3856.2
517.29407	5018.1
518.29828	5071.2
519.30658	4224.9
520.31451	11360.5
521.31647	7118.2
525.26343	4844.0
527.27783	7733.2
528.28278	20730.8
529.28418	7666.8
538.32288	5245.4
543.27179	4522.1
545.29053	11632.7
546.29309	39140.5
547.29633	15343.3
561.28534	2967.2
563.30005	21637.7
564.30347	58965.4
565.30652	35961.4
566.31116	4139.0
579.29456	8061.5
581.31256	11707.2
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598.31201	3492.9
599.31873	6160.7
600.32434	15190.1
601.32666	8653.9
684.39478	2782.9
698.3902	2911.8
699.39618	2632.5
742.37921	5105.5
743.38184	3625.5
763.41107	14831.1
764.41022	7221.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Z0
PEPMASS=794.434115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 367.1651) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Z0
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Z0
SCANS=4361
ADDUCT=[M+H]+
EXACTMASS=793.4268149623421
FORMULA=N/A
SPLASH=splash10-001a-0941010000-29fc1f08e3bd8a7cf430
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.11231	1801.6
105.07013	9379.8
107.08549	6905.3
108.42516	1561.4
109.06501	2146.6
109.10139	6746.3
113.05983	5380.4
117.07009	10905.6
119.08571	6565.6
119.46117	1673.1
121.10132	6016.8
123.04405	2673.7
123.08044	3046.7
128.07068	2238.4
129.06972	8457.3
131.04941	2419.0
131.08571	9818.4
133.065	2302.3
133.1013	7148.5
134.09668	2239.3
135.08075	1901.1
135.11699	3755.1
139.03917	43401.7
139.07584	4215.3
141.05458	5833.7
141.07018	3271.9
143.08559	7082.8
143.57368	2081.3
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145.10132	7331.7
146.08136	21236.0
147.08064	3250.1
147.1172	8941.4
148.21713	2124.5
149.09624	5683.9
149.13286	5139.4
151.07564	7960.2
151.11249	2194.4
155.0858	6658.8
157.10153	4967.2
159.08105	2743.6
159.11728	5036.3
161.13258	7441.1
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165.09117	3144.8
167.08578	5327.7
169.1011	5136.3
171.11705	6086.8
173.09627	4109.6
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174.13588	2103.2
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177.05486	3435.0
177.0912	9795.1
177.12721	1965.0
179.08577	4451.6
181.10141	6723.6
183.08096	2175.4
183.10194	5290.7
183.1169	3195.3
185.06052	1835.2
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187.11247	2178.5
187.14819	9024.4
191.1069	4279.3
193.08618	10199.1
193.1013	4363.6
193.12241	7711.5
195.08138	1968.7
195.10165	16742.5
195.11697	5347.3
197.13263	3178.0
199.14818	3839.2
201.09085	1967.1
205.10187	2606.3
207.11707	4084.5
209.09671	2473.0
209.13257	4629.2
211.09682	5421.0
211.11194	2735.8
211.14815	7160.2
213.09084	2506.3
213.11235	11859.9
213.16382	4395.4
219.10172	6540.6
219.11719	3537.1
220.10683	1930.4
221.09697	2550.4
221.13246	3682.4
222.93974	1839.5
223.11198	2590.7
225.09149	3092.6
227.17982	3845.4
231.11742	2297.0
235.09663	6450.6
235.11246	2694.8
235.13301	1925.7
235.14886	3623.6
237.11304	3978.1
237.1638	6717.1
239.10765	2660.2
239.17924	2537.5
241.12251	2326.6
245.13206	2343.3
251.17958	5260.7
259.14877	2759.1
261.164	5240.8
263.10535	2097.5
263.12857	4793.4
263.17877	2232.9
275.12885	2419.5
277.19513	4663.7
279.1748	4778.5
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281.13858	12859.7
287.1282	3390.9
287.14352	2246.3
291.17505	2220.1
295.17014	2888.2
297.18494	8153.8
299.1286	2621.6
301.19485	1969.9
305.19034	9034.4
307.16928	4048.7
308.17252	1662.9
314.01666	3040.1
314.03058	2773.7
319.20636	2915.5
321.22061	2374.7
323.20105	4082.0
325.18005	2188.5
333.13327	2645.2
347.2012	7367.9
351.14294	2584.3
365.21039	9928.1
366.21558	2310.0
383.22165	14680.7
385.21808	2094.0
390.53964	2100.7
396.70535	1826.0
421.23798	4401.4
424.23804	2152.6
461.27042	3503.1
498.30682	2095.9
507.31204	2825.3
514.31256	2086.3
515.3161	3763.6
523.28387	5289.7
530.66504	1876.6
541.29462	6575.4
559.30609	10072.4
560.30914	2202.3
566.31366	2112.6
577.31781	17522.4
578.31989	3979.9
595.32672	9390.7
613.33881	2686.6
770.61621	2072.3
780.62109	1667.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Z1
PEPMASS=796.407829
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 369.1388) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Z1
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Z1
SCANS=4362
ADDUCT=[M+H]+
EXACTMASS=795.400529306356
FORMULA=N/A
SPLASH=splash10-014i-0962010000-c6c8c4cb2007f56e625d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05415	8995.9
104.0706	9735.2
105.03327	6068.2
105.06989	124312.6
106.0731	6874.7
107.04915	38217.3
107.08549	44610.3
108.05228	2930.9
108.08884	3555.5
109.02854	3875.4
109.06477	33638.8
109.10117	51914.3
111.04402	14799.4
111.08035	13608.3
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113.05972	26632.2
115.0051	2564.8
115.03893	11951.9
115.05413	25641.4
117.06982	170310.0
118.07301	3930.5
119.04894	8410.3
119.08553	65808.9
119.62476	2686.7
121.02834	5998.2
121.06475	41277.0
121.10119	33058.9
122.10474	3131.8
123.04398	182174.9
123.08046	6730.6
123.11675	41168.0
124.04743	5576.9
125.02312	6523.1
125.05966	11619.7
127.03877	6808.5
128.06206	16269.0
128.07057	18545.9
128.07452	3046.6
129.05453	7218.0
129.06979	156129.2
130.0732	9297.5
130.07764	4166.3
131.04903	25738.8
131.08549	114400.0
132.08881	6416.8
133.06467	46328.9
133.10103	35203.5
134.10422	4141.5
135.04396	20842.1
135.08032	19479.4
135.11664	27759.0
136.19069	2765.8
136.28281	3471.0
137.05963	38161.3
137.09564	3894.9
137.13214	5672.1
137.90154	3006.9
139.03888	205308.7
139.07533	11326.0
140.04221	6790.0
141.05455	139865.6
141.0647	5055.7
141.06975	75125.1
142.05768	4936.6
142.07303	5531.8
142.07765	6868.0
143.08549	110221.0
144.08878	5311.4
145.06485	32082.8
145.1011	54487.3
146.0685	4678.6
146.08107	164185.6
146.10403	3550.6
147.04396	54533.6
147.08025	41113.9
147.08504	4151.9
147.11667	44800.0
148.04697	3599.0
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148.2843	2611.6
149.05956	37290.0
149.09619	6067.4
149.13248	29573.0
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151.07558	14404.7
153.05475	18742.5
153.06982	21009.5
153.09096	9334.1
154.07765	3703.9
155.07024	38203.5
155.08543	144950.2
156.08826	5291.1
157.06477	23947.7
157.10117	82990.8
158.10442	6272.9
159.06514	29439.6
159.08038	33762.1
159.11687	40844.3
160.12027	5229.3
161.05969	25525.8
161.09615	14109.1
161.13251	46111.0
162.13542	3745.9
163.0388	8529.5
163.07526	65990.7
163.11182	7133.9
163.14804	6777.7
164.09181	13430.0
165.0546	130566.6
165.06952	17008.1
165.09105	25208.6
166.05783	5963.8
166.0777	12786.7
166.09512	4426.6
167.07018	68701.1
167.08545	85338.8
168.0739	5687.8
168.08818	4335.9
169.0495	23189.1
169.06483	11609.7
169.10112	109133.4
170.10469	5950.3
171.08031	32016.8
171.11678	67620.4
172.11993	4701.6
173.05989	16184.1
173.06612	3461.2
173.09605	20659.7
173.13232	26988.4
174.1123	3718.3
175.03885	10531.2
175.0755	21051.2
175.14798	33010.0
175.96184	3230.8
177.05475	23305.2
177.09059	7246.6
178.07793	6328.5
179.06993	14635.4
179.08533	46032.9
180.0883	5392.8
181.04935	8881.2
181.06459	8578.6
181.08585	59015.2
181.10103	122623.1
182.10475	8638.5
183.06512	106690.7
183.08032	29720.3
183.10159	12611.2
183.11667	55193.5
184.06802	5135.2
184.11951	4752.8
185.05957	12785.6
185.08089	16599.6
185.09627	22858.7
185.13231	31538.5
187.0755	17058.3
187.11145	13526.8
187.14796	27618.8
188.15082	4270.8
189.05481	7130.6
189.09117	20428.1
189.12692	6898.8
189.16377	3656.2
191.07031	52769.2
191.08542	13663.9
191.10654	4693.2
191.1433	3178.7
192.09299	3553.3
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193.08577	8557.0
193.10115	45207.0
195.08026	18736.8
195.11665	84699.7
196.1198	3828.2
196.15573	3488.6
197.05956	4588.2
197.08034	8005.5
197.09586	28115.8
197.13232	36622.0
199.07526	28280.7
199.09723	14736.8
199.11159	77406.9
199.14775	31997.2
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203.10617	11905.7
203.14319	3795.9
205.08598	41436.1
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207.06534	20480.8
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207.10159	19863.4
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215.07053	22894.8
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219.10146	9930.4
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233.1326	31155.7
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235.11153	21817.1
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237.09106	17029.9
237.11194	4946.9
237.12721	17429.4
237.16344	8138.0
239.09157	5093.2
239.10658	25263.8
239.14319	9553.8
239.17938	18859.6
241.08585	12762.3
241.12233	63726.6
241.15878	7518.5
241.19533	24774.8
242.10997	4118.6
242.1261	6893.7
243.06586	6038.7
243.10168	13099.1
243.11688	16768.5
243.1371	4644.9
245.09561	6782.6
245.13243	22532.5
247.0755	4108.0
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247.11174	20794.3
247.14793	16136.8
249.07759	3357.9
249.09116	10297.1
249.11197	9971.5
249.12718	20443.4
249.16364	14661.8
251.09131	83224.9
251.10645	37731.2
251.1432	9931.3
251.17944	70259.5
252.09512	6881.3
252.10915	4172.4
252.18326	5888.4
253.08617	7239.5
253.1069	34748.7
253.1221	16675.1
253.15915	8499.3
253.19461	17672.1
255.1011	9725.2
255.11639	13535.8
255.13808	7105.6
257.08096	65361.0
257.09503	3400.6
257.11688	10547.8
257.13232	14815.4
258.08527	4524.1
259.0965	18645.5
259.11154	13786.8
259.134	6032.0
259.14789	21826.7
260.1532	4324.4
261.09106	4078.1
261.1123	11622.4
261.12759	13799.8
261.16394	11179.5
263.09433	4204.1
263.10596	17628.2
263.14291	16372.9
265.08514	5153.0
265.12216	27867.5
265.1582	10702.2
265.1951	11616.2
267.06586	4023.6
267.10144	8437.6
267.13809	10319.7
267.17447	18053.1
267.21021	8541.4
269.10181	45059.6
269.11713	20974.2
269.13242	11244.6
269.18997	255412.3
270.1055	4486.7
270.19345	31236.6
271.09756	5297.9
271.11176	5056.6
271.13345	6599.9
271.14795	9251.3
271.2059	11728.1
273.07535	13318.9
273.11188	8560.8
273.12747	12497.0
273.16382	11310.5
273.17972	2857.2
275.09143	95118.6
275.10568	6367.5
275.12851	4856.4
275.14319	14409.9
275.1792	24328.2
276.18277	3584.9
277.10666	10748.0
277.12213	11972.7
277.15921	6259.3
277.19479	15162.4
278.19824	3859.2
279.10135	7904.6
279.12265	5695.5
279.13782	13155.1
281.11719	9542.6
281.13095	5972.1
281.15332	5184.5
283.13217	9399.9
283.14795	11781.0
283.20505	4639.5
285.0755	23955.2
285.11197	11880.0
285.12756	7518.8
285.14908	5870.0
285.16367	19306.6
287.09186	10801.6
287.10599	4897.6
287.12805	10371.8
287.1431	10938.8
287.17966	5139.7
289.10736	5119.3
289.12238	15482.0
289.14319	4428.4
289.15872	4824.1
289.1947	9340.7
291.08636	4672.9
291.12259	4928.6
291.138	13878.5
291.17365	6671.1
291.21057	9311.2
293.10175	23656.5
293.11713	11086.8
293.13239	4718.0
293.15341	7094.5
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294.19415	7828.0
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295.1322	9380.7
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295.16864	4345.8
295.20459	15271.6
297.11215	7390.1
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297.14844	4486.3
297.16394	7374.8
297.18515	4523.2
299.10645	4968.9
299.12787	9672.1
299.14307	8982.6
299.17917	13203.2
301.1069	6530.3
301.12219	7319.6
301.15884	8821.7
301.19498	12598.3
303.08609	19160.4
303.12228	6932.7
303.13861	12375.7
303.17407	22685.7
303.20975	5904.1
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305.11716	6672.6
305.15375	5845.3
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305.22815	3529.2
307.13269	10260.0
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309.18301	17245.5
311.11133	4273.3
311.1275	12339.6
311.14371	4890.4
311.16296	4601.3
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311.20032	128004.2
312.20374	15869.2
313.10596	5981.3
313.1232	4486.0
313.14301	8400.5
313.15912	5623.1
313.19528	11417.2
315.13782	9671.6
315.21021	4009.9
317.13611	4911.3
317.15347	10722.0
317.19003	12311.1
319.13245	9621.0
319.16922	8906.6
319.2056	12385.7
321.09708	24260.3
321.14813	7946.2
321.16495	4201.2
321.18454	75681.3
322.18851	9717.5
323.11188	11304.1
323.12796	5553.7
323.14493	4058.6
323.2179	3185.5
325.14255	5931.7
325.16006	4889.7
325.19498	8314.7
326.164	3726.9
327.10239	3189.1
327.13858	7073.7
327.15866	13998.9
327.17532	9476.9
327.19388	7197.2
329.11761	4403.0
329.13638	5081.7
329.15405	3585.4
329.18948	9759.0
329.20947	6791.8
331.16898	5971.5
331.20505	5429.3
333.11237	3872.2
333.14828	13614.5
333.22177	7617.3
335.12793	6910.4
335.18283	3421.5
335.20016	18921.1
337.14273	12011.5
337.17926	9825.6
337.21524	6473.8
339.10556	4972.9
339.12296	4592.4
339.15936	9033.5
339.17673	4896.3
339.1951	40792.7
339.21158	4603.5
340.1994	4675.0
341.13614	5301.7
341.15466	6194.9
343.16925	6462.2
343.1886	6373.9
343.20663	6267.0
345.18457	17266.7
345.22095	5564.3
346.18823	3453.0
347.12817	8579.4
347.16364	7582.4
347.20053	8562.6
349.19543	7251.7
351.12213	3987.8
351.15771	15659.0
351.21005	9715.7
353.15347	8671.6
353.19003	8495.6
353.211	10967.5
355.16898	13535.6
357.18588	6243.8
357.20407	4927.0
357.22296	6540.4
359.12869	5424.0
359.16394	6280.1
359.20029	12037.0
359.23703	4249.5
361.18011	3839.6
361.21588	11152.6
363.15942	8962.8
363.19501	11305.3
365.13879	8787.5
365.21106	6974.2
367.15189	4339.0
369.18579	8447.1
369.22159	21164.9
371.1647	5942.7
371.20111	14643.5
371.23633	5166.4
373.17868	5438.0
373.21555	7559.2
375.15881	4242.5
375.19513	3670.6
375.23193	7322.3
377.21085	6913.5
377.24747	4592.3
379.20679	6274.4
379.22733	18205.1
381.15155	4060.4
381.18484	6756.6
381.20654	9072.6
381.24063	3811.4
383.14755	4991.0
383.20056	4987.5
385.21631	10903.9
387.16089	4358.8
387.23148	8354.1
391.22714	7485.3
393.18457	5231.1
393.24243	7001.0
395.20102	15118.0
397.18097	6536.4
397.21588	18116.8
397.23749	16518.9
399.19519	6465.7
399.23123	4596.4
403.22635	32215.6
404.23032	3816.8
409.23767	16112.9
411.19644	5724.5
413.20969	24386.6
415.19025	3873.2
415.22638	26534.3
416.2291	5768.7
417.20575	4118.9
421.21255	4117.8
421.23746	40334.7
422.23996	11647.0
423.25623	4687.3
425.1601	4255.8
427.1893	4353.6
429.27896	5057.1
431.22049	34259.6
432.22632	4185.4
433.21262	4133.8
433.23773	17929.1
437.24835	4290.9
439.24905	27929.7
440.25061	11338.6
447.2179	4513.9
447.34845	5816.0
451.22522	5674.7
453.19101	3668.4
455.18677	5803.3
455.25793	9499.6
457.20123	6083.2
469.23569	16919.5
473.19559	12856.3
473.26801	8397.3
473.30322	5068.0
474.20065	3798.6
475.2511	3939.4
479.25778	13665.9
481.27328	11130.4
489.24173	8552.5
491.20557	13826.2
491.28256	6557.6
492.20898	3703.3
495.24799	3699.7
497.27097	19990.5
498.26999	6373.3
499.28403	18092.0
500.29059	4839.4
501.29831	3590.3
507.25516	22853.0
508.25854	5076.0
509.21597	9069.7
509.26669	9047.5
510.28839	3385.3
511.23746	5039.2
515.27826	13668.7
517.29749	21026.6
518.2937	3548.8
525.2644	48062.1
526.26678	13843.8
527.28003	14915.3
533.29004	5344.8
535.3045	9274.1
543.27472	98593.4
544.27911	22201.8
545.28833	21850.6
553.29443	9757.6
561.2865	128346.5
562.28943	28080.5
563.29944	24602.7
564.30109	3944.9
579.29749	113033.0
580.30066	31805.5
581.31097	27034.9
587.85425	3986.7
597.28729	42442.8
598.30536	10323.0
599.32013	8416.7
615.29254	33381.9
616.30219	6672.9
633.30438	8700.8
742.37494	3952.8
762.40228	5803.4
769.68787	4833.6
796.39069	7789.7
797.38934	5386.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Z2
PEPMASS=796.411392
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 369.1424) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Z2
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Z2
SCANS=4363
ADDUCT=[M+H]+
EXACTMASS=795.404091838157
FORMULA=N/A
SPLASH=splash10-032c-0972120000-a69f237eb04ef618a25b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05988	6978.3
101.88927	6471.5
102.68864	5923.0
103.05429	22036.3
105.03365	7352.4
105.07002	279928.2
105.72455	5842.2
106.07311	8210.1
107.04926	120574.5
107.08564	139679.2
109.02866	8474.2
109.06499	106561.6
109.09762	14194.8
109.10132	226529.8
110.10463	8064.6
111.04421	39092.8
111.08058	52945.8
113.02345	70545.0
113.05981	103023.1
115.03898	13025.3
115.05431	43067.5
117.07001	304506.5
118.07341	9344.0
119.04566	6411.6
119.04924	40774.4
119.08143	8664.3
119.08567	177518.1
120.40356	6787.0
121.02843	18135.5
121.06489	85508.3
121.10132	143491.9
122.10474	11063.8
123.04417	729408.1
123.0805	17703.7
123.11693	145081.0
124.04745	18800.8
124.12046	9900.1
125.02336	24183.9
125.0599	30219.3
125.09628	7381.9
126.90591	6558.0
127.03906	18969.8
127.07542	12666.9
128.06189	22019.3
128.07047	8859.4
129.06999	274871.3
130.07339	15389.6
130.07771	8178.4
131.04926	91926.4
131.08568	239625.6
132.08875	9317.5
133.06493	120897.9
133.10135	103847.7
135.04417	91440.9
135.08061	38892.5
135.11696	101978.1
137.05983	92303.9
137.0961	14387.0
137.13257	17812.0
138.06332	7315.6
139.03896	48658.7
139.07545	45400.2
141.05472	451210.8
141.06996	117037.5
142.05818	17911.8
142.07793	11018.4
143.04939	9578.5
143.08571	227727.8
144.08897	17333.2
145.0649	76397.7
145.10127	145250.0
146.08128	47107.4
146.10446	8510.3
147.04424	198551.7
147.08049	94815.0
147.11153	10967.9
147.11694	149267.1
148.11996	12732.4
149.06	100768.9
149.09634	10341.9
149.13266	114219.4
150.31064	6308.3
151.03918	160158.0
151.07562	36085.8
151.11198	7216.0
151.97366	7472.5
153.05479	77822.3
153.07014	53254.0
153.09129	41436.8
154.07782	17450.3
155.07048	69099.9
155.08571	348377.2
156.08923	22739.1
157.06505	47877.5
157.10144	235134.2
158.10475	22895.0
159.0441	16798.9
159.06549	135028.6
159.08055	59037.6
159.11705	104258.9
161.05983	73010.2
161.09624	23196.6
161.13268	171605.7
162.13602	14072.0
163.03905	50970.2
163.07559	217910.6
163.11182	27173.0
163.14832	49352.0
164.11617	5991.0
165.05487	419699.2
165.06972	38714.0
165.09134	18035.8
166.05806	23301.7
166.07773	18643.8
167.07043	30081.6
167.08577	149293.1
168.07404	6621.8
169.04974	169135.5
169.06479	41397.8
169.10136	239113.7
170.1042	10107.2
171.08064	93718.9
171.11702	203841.1
172.12047	15393.5
173.05992	43850.3
173.09651	53251.1
173.13275	114437.5
175.03905	52762.5
175.07544	70426.3
175.11165	10859.5
175.14839	121404.6
176.15173	16637.1
177.05479	33727.6
177.09108	42142.3
177.12753	12812.0
179.07042	66964.7
179.08586	81607.7
181.04967	31628.8
181.06499	29218.8
181.08612	207155.1
181.10135	246498.2
182.08987	10403.1
182.10463	19734.8
183.05711	14123.9
183.06537	288798.1
183.08047	89035.6
183.10187	8095.7
183.11702	110292.5
184.06848	15894.9
184.1205	7594.6
185.05989	36352.7
185.0963	71943.9
185.13264	94036.3
187.0755	54143.9
187.11192	33422.6
187.14827	86940.9
189.05479	27844.2
189.09122	51485.6
189.1273	18432.3
189.16396	17697.9
191.0704	188373.5
191.08536	27840.5
191.10655	12753.3
191.14342	11036.4
192.07309	7740.1
193.0498	28624.9
193.08635	14821.4
193.10124	78201.1
195.06581	8475.2
195.08043	53582.4
195.11696	175619.7
196.12062	7474.3
197.06003	15074.1
197.08138	30632.0
197.09612	52853.7
197.13257	100308.4
199.07555	88644.2
199.09735	62952.3
199.11185	289021.8
199.14824	135773.2
200.11522	26526.0
200.15169	8603.9
201.05461	9620.7
201.09154	38812.1
201.12741	43571.3
201.16374	88034.2
203.07025	54731.1
203.08534	10084.1
203.10645	19939.6
203.1431	18826.8
204.07401	6743.3
205.04988	9259.0
205.0862	163632.8
205.10107	67478.3
206.08983	9813.3
207.06555	105495.2
207.08083	23392.0
207.10188	35164.2
207.11694	68546.9
208.1203	8268.6
209.08109	44201.7
209.09625	51228.1
209.13283	72979.5
210.09915	7855.2
211.07564	68174.2
211.09698	7825.6
211.11171	38217.6
211.14819	76945.6
212.15201	9014.2
213.09113	64665.6
213.12758	53418.4
213.16385	81021.2
214.13129	7120.5
215.07047	94818.1
215.1069	47267.8
215.14339	29674.6
215.18011	14748.5
217.08656	56149.5
217.10147	28332.8
219.06543	11738.4
219.08058	14527.6
219.10179	13195.4
219.11716	80120.1
221.08113	97607.6
221.09634	48056.1
221.1328	57271.2
223.06071	8317.1
223.07579	46193.6
223.09674	98792.2
223.11226	91479.2
223.14827	63581.8
224.11552	13122.0
225.07582	64580.5
225.09137	57404.3
225.12801	33226.0
225.16406	346151.0
226.16832	29815.7
227.07062	21354.6
227.09247	8720.2
227.10692	46250.3
227.14301	17749.9
227.17973	201311.2
228.18324	11815.9
229.08629	39682.7
229.10165	22602.0
229.12309	20722.2
229.19487	6852.8
230.09024	8997.7
231.06563	27559.4
231.10175	25276.1
231.11722	47624.0
231.13824	12284.1
233.08118	692503.8
233.09569	45329.5
233.13228	37238.2
234.08469	41139.6
235.07664	15753.6
235.09705	51675.7
235.11188	45196.1
235.14867	24179.4
237.09108	56446.6
237.12788	47113.6
237.16408	46863.8
239.07059	8684.9
239.0921	25287.0
239.10687	63335.6
239.14326	24013.7
239.17961	55919.0
240.18407	6643.3
241.08667	47295.5
241.10971	13787.7
241.12254	235780.5
241.15874	26013.7
241.19543	150471.9
242.12599	19188.9
242.16246	10948.4
242.19908	13372.6
243.06613	32931.2
243.08977	8300.1
243.10184	41802.3
243.11717	27760.5
243.13794	15172.4
243.17389	9823.1
245.08087	14185.0
245.09679	14519.5
245.11809	10759.3
245.13269	30979.9
245.15404	18481.0
247.097	35223.0
247.11171	48421.2
247.14839	21977.8
249.07614	21781.8
249.09142	32606.5
249.11276	33210.1
249.12775	43891.1
249.16396	40748.8
251.09166	341685.4
251.10677	125440.9
251.14343	11844.2
251.16647	14261.4
251.17973	258837.3
252.0955	18668.7
252.1833	38505.7
253.08611	23500.2
253.10733	66275.9
253.12233	28491.1
253.15894	18497.5
253.19527	70228.6
255.10179	22974.6
255.11673	19639.7
255.13821	27879.5
255.17564	16254.3
257.08112	303525.8
257.11755	35780.9
257.13278	32183.6
257.15302	15294.9
258.08484	17910.2
259.09689	36328.5
259.112	31868.9
259.13339	15034.3
259.14835	22115.8
261.09137	24866.7
261.11334	12482.5
261.12796	31483.5
261.16455	18487.6
263.10733	40776.7
263.12964	10289.6
263.14383	22669.7
263.17941	15695.3
264.11179	7825.8
265.08682	7966.2
265.12253	64568.6
265.15924	13269.2
265.1954	38165.3
267.06561	22894.9
267.10168	36815.2
267.11514	12479.4
267.13812	24934.0
267.17453	58202.9
267.21066	25679.4
268.21432	7138.1
269.08127	13397.9
269.08633	10630.7
269.10223	199559.1
269.11758	39113.2
269.13272	16499.6
269.19028	1002380.8
270.10538	13359.2
270.19363	106796.9
271.09637	19409.1
271.11087	13357.1
271.1337	17151.7
271.14816	11730.0
271.20615	54665.3
273.07632	53292.8
273.09	12797.6
273.11285	17583.6
273.12781	32029.0
273.14929	8602.6
273.16391	13655.6
274.16971	7308.7
275.09186	407060.1
275.10663	38081.0
275.14325	23926.9
275.17944	73977.4
276.09515	30560.5
277.08597	10303.1
277.10712	36011.7
277.12256	24983.7
277.15915	13817.2
277.1955	49980.1
279.10172	29734.3
279.13736	32003.3
279.1749	13225.7
281.11847	33272.0
281.13199	11740.2
281.1539	17466.7
281.19003	10792.0
283.09702	15709.2
283.1109	8806.4
283.13293	24979.7
283.14804	17579.6
283.20627	14824.5
285.07651	91832.0
285.11221	26902.3
285.12769	23198.2
285.16336	14491.2
285.22095	9399.2
287.09171	29197.9
287.1073	17874.3
287.1282	17083.4
287.14343	25193.3
287.17981	12527.2
289.10806	13027.1
289.12204	34238.1
289.14481	7678.3
289.15945	19024.4
289.19519	47177.9
290.94977	7214.7
291.0863	17691.9
291.10196	19205.3
291.12344	10216.3
291.13785	44888.5
291.17459	20286.9
291.21094	31027.9
292.17767	7440.3
293.08603	11045.0
293.10214	63288.2
293.11768	42865.4
293.15439	21282.2
293.19031	182735.5
294.19366	17734.5
295.09735	12448.1
295.11719	17526.6
295.13263	18467.1
295.14798	13315.9
295.16968	14451.7
295.20581	71339.0
296.17307	9564.7
296.2095	10226.5
297.11261	15570.7
297.1286	7755.3
297.14896	11428.9
297.16415	7538.9
297.18552	14944.2
299.09146	7954.3
299.12808	12762.4
299.14359	27641.8
299.17975	17526.7
301.10666	9852.9
301.12234	19974.2
301.15875	25862.1
301.19495	21413.8
303.08658	96155.4
303.10199	12017.5
303.12256	16841.2
303.13843	37276.8
303.17484	49844.7
303.21152	11329.0
304.09009	11717.0
305.10178	15536.5
305.11765	24443.0
305.15411	27903.6
305.19052	19352.1
307.13312	36471.4
307.16992	14179.6
307.20621	18053.7
309.112	10403.7
309.12839	9805.0
309.14862	17765.7
309.18549	61220.4
309.22119	11183.7
311.0929	11240.5
311.11209	21413.3
311.12845	17396.4
311.20084	566428.2
312.20407	71077.6
313.10709	13190.8
313.12381	12807.9
313.14264	7610.3
313.15958	7921.9
313.19534	40481.8
313.21417	14612.9
315.12256	12105.9
315.13861	26093.5
315.17459	9471.0
315.21078	21479.4
317.11746	19501.3
317.15442	20646.0
317.18994	42540.2
317.22647	7629.2
319.13333	38487.0
319.1702	41339.5
319.20569	42530.6
321.09708	70883.0
321.11343	15860.0
321.14841	18204.5
321.18515	346800.9
322.18832	35582.7
323.1279	15496.3
323.16235	8109.7
323.2002	11250.6
325.14316	14114.6
325.17862	10851.0
327.13846	27399.2
327.17593	15716.2
327.19562	24764.9
327.21231	10321.5
329.10059	10955.7
329.11823	10093.7
329.15497	12902.8
329.19086	22853.8
329.21143	17781.0
331.13254	17731.3
331.20624	17193.5
333.14911	28154.8
333.18494	12156.6
333.22125	20788.3
335.12881	11478.1
335.20078	80830.9
337.14377	24536.9
337.18024	16884.3
337.21701	25963.5
339.10693	37667.5
339.1246	11593.3
339.16019	20910.1
339.19565	199396.0
340.19989	27149.1
341.13708	10629.8
341.15524	13400.2
341.1727	8526.1
341.19064	18518.7
341.22769	10202.3
343.13364	16904.0
343.17084	12547.5
343.19034	23177.2
343.2077	13762.1
345.11417	10174.3
345.14978	35977.7
345.18515	38918.2
345.22198	18776.1
346.15298	9481.0
347.12949	10468.9
347.20074	22041.7
347.23691	17566.7
349.14471	9159.1
351.15839	30489.4
351.21143	22899.4
353.21106	22455.1
355.11734	11312.5
357.13199	11164.7
357.15118	9545.4
357.18594	12704.1
357.20612	37189.7
357.22244	21833.7
359.16461	15742.0
359.20139	32757.1
359.2373	26992.8
361.14453	16286.5
361.21686	36062.5
363.12296	19040.4
363.15936	17697.5
363.19531	43646.2
363.23184	12329.7
365.21158	23503.7
367.17032	12876.9
367.20709	9096.7
369.13345	17401.4
369.17053	21517.5
369.22235	52110.8
370.2251	9190.4
371.20044	12766.9
371.23895	16627.8
372.12173	7414.8
373.21683	35478.2
375.23215	34872.0
377.1373	16092.9
377.17542	12878.8
377.21155	23516.4
377.24741	24406.6
379.15366	10094.7
379.20648	18108.4
379.22751	52272.5
380.23117	15445.6
381.13254	18244.8
381.20703	23028.9
383.16696	9243.0
383.22278	12652.1
385.18015	21863.0
385.21664	54289.5
387.16086	16572.2
387.23212	26040.1
389.13892	18263.6
389.21228	11287.7
389.24893	10174.7
391.2261	38422.9
392.23056	12799.4
393.22079	8404.4
393.24313	17719.3
397.21655	80641.9
397.23795	10298.1
398.21909	15752.9
403.15411	13853.5
403.22778	108298.9
404.23111	18764.7
407.14859	22722.8
409.17938	22119.2
409.23709	104129.2
410.24136	18073.6
411.19611	13206.8
411.23047	8739.5
413.24817	12613.0
415.15381	16132.1
415.22687	113211.6
416.23193	15053.6
419.16492	12897.0
421.20779	11199.5
421.23764	213283.1
422.24164	32631.7
425.15851	12519.8
427.19296	12740.0
427.24814	11264.6
429.20535	14196.5
431.19031	9354.6
431.22528	8008.1
431.25827	8032.1
433.23746	108782.7
434.24127	15371.4
437.17642	30722.3
437.24933	14280.9
439.17285	8446.5
439.2485	140165.2
440.25198	24985.6
445.20322	11582.5
447.2171	19427.0
447.25278	12039.5
447.28818	8084.0
447.34811	12002.1
451.24695	36532.1
452.25107	13137.4
453.19147	12703.9
453.27811	14631.2
455.18811	33664.0
455.22314	7150.1
455.25687	33114.3
455.29059	7368.6
457.23654	14257.1
459.18091	11425.1
461.24731	21009.6
473.19601	49940.9
473.26901	39731.9
474.27298	12738.2
475.24805	12948.2
479.25964	51550.4
480.26196	8287.1
481.27396	37348.5
482.27704	11788.6
483.25204	13144.2
489.24265	27838.9
491.20782	62749.9
491.28021	69282.8
492.21115	10290.7
492.28198	13228.7
497.27032	75852.9
498.27441	14190.6
499.24939	13293.5
499.28406	70062.6
500.28793	18790.4
501.26294	16150.2
507.25327	104345.4
508.25763	19250.5
509.21539	49377.3
509.29208	33095.3
510.21979	9126.8
510.29428	8212.7
515.27979	66116.4
516.28442	13043.7
517.29504	111714.4
518.29877	22840.0
525.26404	231820.5
526.26788	53117.9
527.22461	9452.7
533.2901	26390.9
535.30634	53560.1
536.30865	10054.7
543.2746	410678.2
544.27826	84306.9
561.28522	554856.9
562.28839	130175.3
565.28119	14181.8
579.2959	646697.7
580.2995	128349.3
597.30634	219242.0
598.31085	48501.0
615.31818	62712.5
616.3219	13977.7
713.71283	7898.2
742.38574	10731.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Z3
PEPMASS=796.410058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 369.1411; sirius atomic difference: 18C, 25H, 8O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Z3
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Z3
SCANS=4364
ADDUCT=[M+H]+
EXACTMASS=795.402757757874
FORMULA=N/A
SPLASH=splash10-05us-0962010000-42a43f9a34163d5f54a5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05407	7506.8
104.07069	13289.7
105.03347	5906.7
105.06989	81281.0
105.60656	2006.1
106.07323	3237.5
107.04912	40021.4
107.08215	3558.4
107.08555	55542.8
108.08906	3359.9
109.02845	3585.5
109.06482	46916.0
109.0976	3743.9
109.10121	57967.4
110.06018	4518.1
110.10416	2021.4
110.23899	2159.9
110.94652	2310.2
111.04408	18113.4
111.08054	14005.2
113.0232	19232.4
113.05973	14300.1
113.91	2137.5
115.03889	2471.8
115.05439	11727.6
116.07052	2086.7
117.06986	80961.9
118.07309	3376.7
118.43851	2121.9
119.04931	12868.8
119.08553	59001.7
119.57452	1951.9
120.9542	1940.2
121.02824	6577.3
121.06476	27787.6
121.10117	44275.2
122.10456	4876.9
123.04402	129689.4
123.08035	10766.0
123.11694	20683.3
124.04748	7719.5
125.02344	13342.6
125.05974	9234.2
125.09629	4638.1
127.03884	6816.6
127.07533	3503.5
128.06203	7612.1
128.0705	25940.7
129.05453	3453.5
129.06984	82588.8
130.07301	3248.1
131.04916	21303.5
131.08556	94380.5
132.08885	4887.4
133.06483	33823.7
133.10117	43825.3
134.06802	2628.2
134.10394	2820.8
135.04402	15737.7
135.08052	13802.6
135.11681	25874.3
137.05969	19476.5
137.09604	9772.6
139.03894	76394.6
139.07521	10869.9
139.11182	3898.7
140.04268	2477.7
141.0546	69746.9
141.06979	30923.1
142.05801	3491.7
142.07805	5099.4
143.08551	59429.2
144.08855	5921.2
145.0648	32684.2
145.10121	50082.8
146.08116	132743.7
146.10446	2878.5
147.04402	43016.7
147.08009	33657.4
147.11682	39471.6
148.08371	3420.1
149.05971	48582.1
149.09601	9355.3
149.13252	20152.8
151.03908	30899.7
151.07535	9149.6
151.1116	4242.3
153.05455	13591.4
153.06999	14939.1
153.09096	4880.1
154.07774	3783.1
155.07037	15604.3
155.08545	71182.2
156.08881	4808.0
157.06497	21211.3
157.10127	45133.5
158.10429	4131.4
159.04379	5639.4
159.06538	14811.8
159.08044	17173.2
159.11685	32061.8
160.08401	2409.5
161.05989	17850.1
161.0961	11255.3
161.13255	46150.7
162.1356	5112.8
163.03912	12387.0
163.07541	39627.7
163.11147	13380.4
163.14793	5197.0
164.09189	16176.9
165.05467	85690.8
165.06979	7171.0
165.09091	25962.4
165.12746	3510.7
166.05788	4832.1
166.07765	4636.2
167.07027	45720.8
167.07713	3752.9
167.07864	3171.6
167.08557	42894.0
167.10616	2759.9
168.0735	4055.0
169.04955	23082.2
169.06491	7189.6
169.10121	44248.8
170.10419	3794.4
171.08037	24309.2
171.11678	40386.4
172.08362	3563.8
173.05991	14570.3
173.09604	20179.4
173.13246	29771.6
174.11244	6382.3
175.03868	9161.5
175.07521	23305.2
175.11166	8957.8
175.14815	17392.5
177.05461	27820.3
177.09074	6723.0
177.1272	7183.9
179.07033	17352.1
179.08543	19217.9
181.04964	6108.7
181.06476	7656.7
181.08591	26701.4
181.10109	54631.2
182.10451	4094.8
183.06517	42465.8
183.08037	27440.1
183.10237	12209.5
183.11685	28532.9
184.11963	3384.6
185.0594	3608.0
185.08116	13408.2
185.09595	23020.8
185.13249	40382.5
186.09943	4277.6
187.07535	18649.0
187.11171	11449.0
187.14795	43577.5
188.15105	4011.9
188.464	2430.0
189.05446	6312.1
189.09077	17569.8
189.12712	11401.1
189.16339	4458.6
191.07024	46592.3
191.08533	6688.0
191.10638	8921.4
191.14272	4438.9
193.04959	4869.5
193.08597	10086.2
193.10115	24310.2
194.41447	2383.0
195.06505	3820.2
195.08034	16519.3
195.11684	40117.6
197.05954	3896.5
197.08113	3916.0
197.09587	23498.3
197.1324	26556.6
198.13548	2932.1
199.07524	19814.1
199.09642	6297.3
199.11174	50455.9
199.14803	34978.3
200.11469	6851.2
201.05421	5188.9
201.09094	16505.0
201.12784	12190.6
201.16374	27816.7
202.16745	5225.9
203.07013	17631.9
203.08476	5683.9
203.10675	7426.6
203.14319	5354.6
205.08603	24664.4
205.10098	22021.3
206.08968	3496.2
207.06538	18915.2
207.08028	7813.9
207.10143	10884.6
207.11665	25446.2
209.08104	33202.2
209.09607	17619.6
209.13257	19238.4
211.07545	17078.8
211.11179	16837.4
211.14806	52027.7
213.09079	24258.8
213.12721	13734.6
213.16379	42040.6
214.09441	2981.6
215.07031	17335.6
215.10695	15181.8
215.14357	7367.3
215.17969	3990.4
217.08607	21080.3
217.10139	10657.5
217.12241	7853.2
217.15837	2701.3
219.08003	6218.1
219.10149	6733.4
219.11697	22505.4
221.08087	16955.1
221.09631	19415.8
221.1322	17265.5
223.07526	5452.6
223.09642	17812.9
223.11168	26415.2
223.14792	20512.8
225.07582	13583.2
225.09123	20532.6
225.12721	11568.8
225.15364	4456.5
225.16389	43199.6
226.16788	5030.2
227.06993	3850.4
227.09155	3576.5
227.10667	16389.7
227.14311	12213.8
227.17953	21267.8
229.08606	10519.4
229.10155	4277.6
229.12253	5405.4
229.15865	5945.2
231.08107	3851.1
231.10159	8162.8
231.11729	14283.2
231.17477	3181.3
233.08084	97171.4
233.09586	14436.5
233.11714	6977.2
233.13249	11485.6
234.08443	5719.3
235.07602	3685.0
235.09653	30019.4
235.11169	13549.8
235.14799	12291.8
236.09987	2626.3
237.09145	15611.8
237.11253	3211.3
237.12726	13416.5
237.16376	37271.6
238.16696	3479.7
239.09195	5223.0
239.1067	25199.8
239.14307	12276.6
239.17924	18641.8
241.08626	16416.2
241.12231	41119.0
241.15836	13360.1
241.19542	8830.0
242.12541	4164.8
243.06497	3888.6
243.10152	15008.1
243.11676	6315.1
243.13812	3282.3
243.17499	2651.8
245.0808	5136.0
245.09639	5475.2
245.11967	3161.3
245.13264	10803.2
247.0759	3877.5
247.09666	9923.3
247.11171	15032.4
247.14809	9229.6
248.15207	3120.4
249.07593	3319.7
249.09091	10570.6
249.11256	6638.3
249.12762	13484.4
249.1638	10456.2
250.09662	2638.1
251.0914	45377.9
251.1066	23744.7
251.14264	7392.0
251.1796	27861.4
252.10959	3333.2
253.08542	7198.5
253.10692	24626.2
253.12193	8406.0
253.15865	14041.7
253.19493	7531.4
254.10963	4841.6
254.16286	3532.0
255.06581	2698.4
255.10182	14049.9
255.11693	6658.2
255.13811	10484.5
255.16081	4312.2
255.17424	81317.5
256.17789	8366.0
257.08102	39921.7
257.09561	3941.1
257.1171	10432.0
257.13272	6581.1
257.19009	11375.8
258.08395	6485.9
259.0972	30762.1
259.11151	6395.7
259.13367	5055.2
259.14786	10378.7
260.10019	4319.1
261.09052	7112.3
261.11188	14993.1
261.12708	15231.3
261.164	10038.3
262.13089	3225.0
263.09207	3727.2
263.10629	10688.1
263.14288	6166.0
263.17935	12973.0
265.08649	4098.0
265.10916	3482.6
265.12204	15350.9
265.15842	8562.7
265.19489	7323.9
267.06522	4986.0
267.10287	13466.8
267.11624	4399.3
267.13791	9713.0
267.17432	33244.3
269.08054	7116.9
269.10211	21365.0
269.11728	18113.1
269.13113	4419.5
269.15335	7050.7
269.19012	52141.0
270.19394	7652.0
271.09634	6582.6
271.11172	6692.1
271.13309	3974.2
271.14767	4884.7
271.20517	5972.6
273.07626	4990.9
273.09088	3582.3
273.11212	6567.7
273.12787	8108.2
273.16312	4302.4
275.09155	57341.6
275.10602	4962.7
275.14346	3240.3
275.1799	12083.1
276.09473	7046.5
277.10727	17549.8
277.12262	9653.9
277.15875	7702.7
277.19516	6656.9
279.10138	6181.6
279.12292	6123.4
279.13821	12471.6
279.17426	28808.6
280.17715	4561.9
281.08102	2761.4
281.11795	13105.1
281.1546	5188.6
281.1897	9967.0
283.09692	4203.4
283.13257	8982.7
283.1467	3771.6
285.0755	7857.9
285.11203	12088.9
285.12766	8093.1
285.16315	8249.4
285.18466	8569.8
287.09192	14834.5
287.10599	5056.2
287.12796	7174.5
287.14322	10428.8
287.1792	6203.4
289.10742	3974.4
289.12262	10380.9
289.15872	10105.2
289.19467	5268.2
291.08603	4487.6
291.10144	6275.4
291.138	10536.0
291.17374	12002.5
291.21063	4416.4
293.10172	13224.8
293.11749	9318.8
293.1539	6060.9
293.19037	22638.7
295.09659	3993.2
295.11749	5295.1
295.13281	7225.1
295.16867	12915.5
295.20523	4965.1
297.11252	4386.4
297.13214	3087.0
297.14883	3641.1
297.16702	4741.2
297.18491	60660.6
298.18777	6677.7
299.10999	2478.9
299.12784	6822.9
299.14297	4457.3
299.1796	5793.3
301.10672	5076.6
301.12222	6629.2
301.14261	4476.9
301.15863	5506.5
301.19534	4406.5
303.08658	12024.0
303.10193	3763.3
303.12167	4375.1
303.13773	10157.8
303.17508	9769.4
303.21063	4298.1
305.10184	28128.1
305.11719	5222.3
305.13828	3569.6
305.15359	12617.2
305.19022	8015.1
306.10532	6785.1
307.11673	3476.7
307.13321	7483.1
307.16931	39337.4
308.17334	6248.2
309.11197	5006.1
309.14856	5922.9
309.185	24699.3
311.11151	3056.5
311.12854	8099.5
311.20035	34869.6
312.2041	4956.3
313.10648	5589.8
313.12292	3624.6
313.14264	4197.9
313.16028	5074.8
313.17947	6671.6
313.19504	7099.8
315.12198	5859.4
315.13766	8358.0
315.17401	7744.6
315.19348	3069.1
315.21063	6453.4
317.1178	4402.5
317.13681	2992.4
317.15356	7648.8
317.17273	3107.3
317.1904	10275.0
319.13403	11776.8
319.16919	10169.4
319.20566	7880.4
321.09659	16509.1
321.11176	3129.5
321.14896	8522.1
321.18488	31190.4
322.18909	4070.9
323.11234	12487.2
323.12842	4590.7
323.16272	4543.7
323.19955	3368.3
325.10608	3804.9
325.125	3166.8
325.14334	9910.2
325.1796	28320.5
327.12192	2795.5
327.13867	8284.0
327.15884	15145.3
327.17682	3684.1
327.19476	16545.2
329.10196	4321.9
329.13657	4896.7
329.15491	5256.5
329.17276	4502.4
329.19064	3650.3
331.13382	5572.6
331.16928	6463.1
331.20578	7104.7
332.20868	3674.3
333.14789	7608.0
333.18466	8293.2
333.22125	6327.4
335.12878	4804.0
335.16479	4770.1
335.20053	19336.5
336.20477	3357.5
337.14444	3562.9
337.17944	15159.3
337.21521	4844.8
339.10672	3973.2
339.15884	8917.8
339.19446	19509.4
339.21173	2919.6
341.13724	4756.8
341.17322	3047.1
341.19113	3171.5
343.11566	4767.6
343.1344	4033.4
343.16916	6170.2
343.18808	5282.0
343.20682	5791.7
345.13077	3503.0
345.14929	5511.1
345.18439	8916.8
347.16403	6798.3
347.20044	7329.8
349.12778	5182.9
349.18015	5760.3
349.21576	5559.8
351.12167	5535.2
351.15903	10176.9
351.19461	4962.0
351.23117	5841.9
353.21118	3146.7
355.18884	4658.9
357.15039	3556.2
357.16772	3323.7
357.18674	4030.8
357.22214	6386.5
359.20111	16868.1
360.20862	2818.9
361.1264	4021.4
361.1799	6694.8
361.21631	8783.7
363.12363	3273.5
363.15854	6641.8
363.1947	12175.7
363.23199	4428.8
365.13821	3160.2
365.17453	6035.6
365.21112	7259.2
366.21698	3520.1
367.18973	3750.7
369.16843	3605.8
369.22159	4536.3
370.17303	3463.4
371.2009	7905.3
373.14557	3164.2
373.21628	7695.5
373.25046	3139.1
375.1955	3052.1
377.13748	3603.6
377.21097	17379.7
379.18997	8091.9
379.22681	6383.5
383.20181	6688.7
384.2049	4681.7
385.17978	4738.0
389.13913	3034.1
389.21201	11996.4
391.13635	3195.1
391.22623	4211.9
395.16452	4082.4
395.22122	28896.5
396.22467	3255.9
397.21671	7733.6
397.24002	2939.9
401.20996	12880.6
403.22647	8107.4
405.17004	3083.3
405.20612	2928.4
407.14813	4538.6
407.22226	17963.9
408.22327	3395.5
409.23764	6643.6
412.24432	2835.3
413.2077	3617.7
413.23215	9759.8
415.22745	11869.3
419.22162	15119.6
420.22363	3970.8
421.20294	3779.7
421.23752	13131.8
423.1601	3048.0
425.15796	6026.0
425.23288	13525.0
427.19019	8788.6
429.20462	4706.9
430.25809	6640.2
431.22192	3466.2
433.20758	2974.9
433.23636	17080.7
437.1748	9282.3
437.22882	3388.6
439.2482	6120.8
441.24179	4080.1
443.22052	4054.7
447.21463	3592.0
447.35025	5031.7
455.18491	7038.3
455.25809	4684.7
457.20145	5484.5
459.25311	6487.2
463.2095	2518.0
465.24094	6663.6
467.25592	3318.7
473.19577	12086.3
473.26874	6487.1
475.2121	6444.0
477.2627	8964.2
479.2579	9406.4
481.2728	5220.3
483.25198	10558.4
485.23364	3379.1
485.26755	13393.4
491.20676	14637.4
491.27942	7487.3
492.21439	3408.8
493.23969	11507.3
497.26859	12156.9
498.23392	7149.0
499.28336	18031.4
500.28848	3754.6
501.2637	6941.8
502.26688	2977.1
503.27972	10002.0
507.25336	17424.6
508.25568	3052.4
509.21649	7147.6
509.28973	6589.8
511.2493	26292.8
512.24957	6867.8
515.27844	9508.1
516.27948	3531.9
517.29431	21242.8
518.29932	3569.4
521.28955	9157.8
525.26294	32824.7
526.26654	7711.4
529.25909	43706.4
530.26056	7881.0
533.28925	4586.5
535.30621	14901.9
543.27368	55220.3
544.27576	11002.3
547.22809	4450.9
547.26868	72570.8
548.27081	13921.4
561.28479	75788.4
562.28833	17149.7
565.23621	3541.9
565.27954	74611.2
566.2832	20462.5
579.2948	71586.3
580.29919	19312.1
583.29016	17056.2
584.29443	5203.0
597.30499	31652.3
598.30939	5590.8
615.31653	9393.7
649.77112	2993.3
662.36932	4342.6
666.36237	3311.8
680.3775	10116.0
684.37305	4337.1
698.39014	17313.1
706.35577	5597.5
710.35187	3292.3
716.40143	4426.4
724.36804	9189.9
728.36255	8735.5
729.36884	3654.7
742.37982	27022.6
743.3797	6859.9
746.37744	4249.3
760.38837	13666.6
764.3822	4226.2
778.39905	11668.7
779.40491	3802.6
795.43256	15085.0
796.43372	6592.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Z4
PEPMASS=798.426287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 371.1573) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Z4
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Z4
SCANS=4365
ADDUCT=[M+H]+
EXACTMASS=797.418986879032
FORMULA=N/A
SPLASH=splash10-0hhj-0963130000-f980151125e202715ae7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05412	7395.2
105.03323	4929.3
105.06985	110355.1
106.07327	6953.5
107.04913	27905.9
107.08549	97726.2
107.5005	3896.5
108.08867	4452.8
109.0648	139592.4
109.10117	118111.8
110.10438	9176.3
110.92776	4357.2
111.04398	18215.8
111.08027	14913.6
112.55899	3931.7
113.02323	24098.5
113.0597	26702.3
114.53057	3966.1
115.03887	18432.4
115.054	5272.9
115.7014	3884.3
115.72317	4117.4
117.06984	109846.8
119.04922	7096.7
119.08547	90570.3
121.06474	36679.1
121.10113	81282.6
123.04385	51248.3
123.08028	17685.8
123.11674	55174.9
125.02314	11512.0
125.05957	5635.9
128.06209	6546.9
129.05469	27485.9
129.06982	89512.2
131.00847	3959.1
131.04892	10452.9
131.08546	137459.4
132.08878	6135.7
133.06468	22606.6
133.10112	52808.7
135.08026	15607.5
135.11668	50006.2
137.05968	55195.3
137.09613	7825.2
137.13245	11369.6
139.03888	276746.4
139.07538	16260.9
140.04225	16177.7
141.04892	7656.2
141.0545	137783.5
141.06981	39160.2
142.05774	7913.3
143.08551	67096.0
145.06485	23706.3
145.10109	90181.6
145.86121	4023.6
147.08034	47023.7
147.11671	68287.2
148.12006	4517.9
149.05965	52709.7
149.09599	12231.5
149.13254	59890.3
150.13594	8460.8
151.0387	6881.7
151.07539	13820.8
153.06982	7662.9
155.07024	86385.9
155.08542	62006.1
156.10275	4241.7
157.06473	21269.7
157.10112	52739.6
158.36945	5055.6
159.08038	21473.3
159.11676	49606.6
160.12009	6112.0
161.05957	11684.7
161.09604	11279.8
161.13255	64439.3
162.1357	8340.3
163.03876	5227.1
163.07532	50791.3
163.11127	8312.5
163.14804	29710.7
165.05457	140891.7
165.07008	8821.4
165.09103	66948.2
165.12732	6322.9
166.05794	5755.3
166.09406	6106.6
167.07024	156972.5
167.08533	51633.1
168.0735	8604.5
169.06451	6031.4
169.10114	48380.1
170.10411	4796.5
171.08041	33015.0
171.11679	46746.2
173.05981	9948.7
173.09619	24893.7
173.13251	61263.8
174.11234	104813.5
175.07503	24213.8
175.14812	68015.7
176.15134	6751.2
177.05453	32391.7
177.09111	10020.5
177.16403	5302.5
179.07021	5743.3
179.08551	36392.9
181.08595	33019.2
181.1011	53008.6
183.06522	147741.1
183.07993	25629.2
183.10158	39351.3
183.11627	27953.2
184.06841	9835.5
185.05963	10145.0
185.0806	37709.1
185.09569	22866.6
185.13242	35387.1
187.07515	20676.3
187.1115	9360.9
187.14801	52716.9
189.09085	18317.4
189.12782	5488.7
189.16362	16898.4
190.96179	4314.5
191.07021	29292.9
191.08516	16047.7
191.1062	9556.3
191.14262	17193.8
193.08578	11922.1
193.101	40589.9
194.10527	4375.6
195.08009	13569.8
195.10208	4880.8
195.11678	46767.5
197.09589	30647.2
197.1326	26037.3
198.0993	6323.2
198.13623	4283.7
199.075	15941.0
199.11162	26559.4
199.1479	57579.1
201.09088	34745.1
201.12733	10938.0
201.16362	238218.8
202.16737	23758.2
203.08459	6583.9
203.14352	4923.4
203.1796	11761.3
205.08598	8081.6
205.1011	28152.6
206.10902	4518.9
207.06508	5102.7
207.08018	14024.4
207.1017	23732.0
207.11671	38493.9
209.08098	44133.9
209.09595	24114.9
209.13248	29211.7
211.07526	16764.2
211.09575	7771.2
211.11151	25610.0
211.1483	28879.3
213.09079	21390.4
213.12738	9649.9
213.16376	32289.2
213.59712	4018.1
215.06973	4942.9
215.10692	21180.8
215.12769	16748.4
215.14285	6804.3
217.08592	18093.4
217.10094	12538.1
217.12253	5693.0
217.15892	7119.2
219.08055	7089.5
219.10161	12554.5
219.11703	35521.5
220.12003	7599.8
221.09596	22602.7
221.1324	30710.7
222.13635	4682.6
223.0753	7982.2
223.09612	8875.0
223.11166	36336.1
223.14824	18663.6
225.09119	22364.1
225.12712	14609.6
225.1637	47574.9
226.17075	6119.9
227.09077	9000.2
227.1064	24968.7
227.17943	37535.2
229.08617	11152.7
229.12224	5187.1
229.15894	4731.8
231.08107	4473.6
231.1017	17691.0
231.11685	24144.0
233.08066	12030.6
233.09621	10044.0
233.13245	30472.0
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235.14813	18391.5
236.09969	6982.6
237.09094	18898.6
237.11174	8763.0
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237.16365	16349.0
239.10634	28104.2
239.14281	13211.4
239.17947	13939.4
241.08617	8241.2
241.12221	37393.6
241.15836	5339.4
241.19516	33473.0
242.12592	4861.5
242.19843	8351.8
243.1019	15549.4
243.11687	10002.3
243.13826	6360.0
243.17412	5565.4
245.09622	4164.2
245.11865	9839.1
245.13219	28944.4
247.09616	5744.8
247.11171	21740.9
247.14809	19810.4
249.09108	7364.4
249.11346	7499.1
249.12724	26976.7
249.16383	23932.9
250.13069	7849.9
250.16696	5049.7
251.0937	7292.8
251.10654	35648.6
251.14323	15619.6
251.17889	35314.2
253.1069	110732.8
253.12199	25420.4
253.15837	8055.5
253.19507	25542.2
254.11044	9600.5
255.10127	11949.8
255.11571	5243.8
255.1377	11612.3
255.17473	6673.1
257.09628	5070.1
257.1171	24839.8
257.13248	16667.4
259.09647	36250.1
259.1105	8503.5
259.13443	5950.3
259.14725	19876.5
261.09109	4813.2
261.11197	23503.2
261.12729	15625.2
261.16333	16190.0
263.10684	9727.1
263.12839	5453.2
263.14221	19436.2
263.17963	11806.8
265.12207	34792.3
265.15787	10223.0
265.19531	14464.3
266.19849	5533.7
267.10178	11610.7
267.13828	25796.8
267.17407	11910.5
267.20984	8002.5
269.08112	5319.6
269.11716	23032.3
269.13116	7405.6
269.19034	34900.8
270.19275	6834.3
271.09607	9007.8
271.13269	18266.3
271.14807	12319.1
271.20508	13575.5
273.11194	15233.3
273.12753	12154.7
273.16336	6799.6
275.09128	13035.8
275.10626	9943.2
275.12875	8621.1
275.14276	8794.0
275.17853	29632.9
277.10641	13021.5
277.12225	28372.9
277.15936	11463.7
277.19485	28122.3
279.1012	5908.4
279.1225	15254.1
279.13797	20212.4
279.1741	10846.7
279.21082	6569.1
281.11646	12868.3
281.13123	9199.0
281.15344	11541.2
281.19098	6877.0
283.09692	4596.0
283.13272	15087.2
283.14771	11546.0
283.20505	5396.7
285.09705	4729.5
285.11206	8824.5
285.12738	14041.3
285.14883	8911.6
285.16302	9316.5
285.18512	6239.2
287.09164	20434.7
287.10593	7125.3
287.12769	19645.2
287.14194	7812.4
287.17892	8390.6
289.1214	20444.8
289.14328	8168.9
289.15771	4901.2
289.19473	12532.7
291.10184	5311.5
291.12244	9155.7
291.13751	36790.2
291.17459	6919.7
291.21063	20263.9
293.10199	9300.4
293.11734	16264.6
293.15201	8356.2
293.19012	30064.7
294.19269	8256.2
295.11813	7048.9
295.13297	24873.2
295.20538	15809.5
297.11218	8406.0
297.12762	5262.8
297.14865	12141.8
297.16418	9389.5
299.12741	10578.7
299.14264	12167.8
299.18008	7459.9
301.10666	8965.9
301.12115	7393.7
301.14331	8031.1
301.15891	10548.2
301.19461	14934.3
303.08655	11357.1
303.12305	9179.9
303.13803	23361.7
303.17416	18418.8
303.20975	12185.0
304.17841	4407.9
305.10156	40557.4
305.11728	16420.8
305.13748	4355.6
305.15363	17163.8
305.18951	7728.9
306.10571	5510.6
307.1329	15989.2
307.16968	5283.9
309.1123	6646.1
309.14822	44370.8
309.164	6507.1
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309.22086	11945.2
310.15155	6304.8
311.1275	16104.3
311.14362	8763.1
311.16214	8979.3
311.20047	81515.0
312.20432	9407.5
313.12393	5038.8
313.14282	19413.0
313.15863	8382.6
315.12155	8805.7
315.13806	10825.5
315.15823	7934.0
315.21054	17021.2
317.11679	7333.3
317.13672	7345.0
317.15311	21437.2
317.18951	9488.5
317.22641	10256.9
319.13248	14493.0
319.16916	12169.9
319.20599	41364.9
320.20871	10147.3
321.09631	29541.9
321.1127	9399.6
321.14816	11148.8
321.16672	7436.7
321.18488	50946.7
321.22061	9683.1
323.11227	38846.3
323.12775	7379.9
323.16382	7396.3
323.20023	6977.7
325.1423	8386.2
325.1593	9773.2
325.1778	5013.7
327.12231	12350.3
327.13885	11251.7
327.15891	73003.8
327.17682	7065.8
327.21127	7515.7
328.16254	6387.0
329.13678	6836.6
329.15359	13772.1
329.19043	5227.4
329.21042	10134.2
331.1326	8962.5
331.16995	8385.6
331.20575	8285.5
333.11395	8454.0
333.14886	9785.9
333.18439	8727.8
333.22134	14226.0
335.16364	12160.8
335.20099	19809.0
335.23672	21496.0
337.14291	20620.4
337.21609	20876.5
339.15833	7778.6
339.19482	11399.6
341.12082	6837.7
341.1387	11910.4
341.15607	7726.1
341.2269	5028.4
343.16891	14236.2
343.20459	10153.2
345.13287	14804.0
345.14957	11371.2
345.18625	23220.3
345.22144	6821.6
347.12796	13627.3
347.16479	10147.9
347.20163	27169.1
347.23593	12825.1
349.14374	9210.6
349.1803	5834.6
351.15765	8788.8
351.23102	7694.8
353.1376	9421.4
353.22675	9533.7
353.24637	5685.0
355.15341	11884.4
355.17209	5331.8
355.20599	7078.8
357.22153	7299.8
359.12845	4984.6
359.14682	7964.6
359.20032	10701.9
361.1438	6075.5
361.18057	8551.6
361.21625	34505.6
362.2182	7852.0
363.15921	15727.3
363.19513	13560.6
363.23172	14428.3
364.16354	4590.8
364.19925	5576.7
364.23688	5157.5
365.138	8794.9
365.17456	17503.4
365.20999	29458.4
366.21414	6088.0
367.17145	7668.6
371.16525	7208.0
371.23758	6778.3
372.15216	5187.3
373.14432	8397.3
373.16254	7166.0
373.18225	5938.8
373.21533	16406.6
373.25259	13589.6
375.1604	6495.0
379.15216	5105.6
379.22617	84911.4
380.22955	13743.8
381.2045	7184.9
381.24222	15865.0
382.56345	4974.1
383.14755	29153.2
383.22028	26078.0
387.19608	9010.8
387.2309	6623.0
387.26764	6832.0
389.21005	6326.9
389.2482	11850.5
393.18481	11697.1
395.2016	5960.8
397.21188	8200.5
397.23688	165577.4
398.24063	23621.6
399.23193	20925.0
399.25317	5725.4
400.23572	6664.7
401.15778	29297.3
402.16061	5288.7
405.17038	6103.6
405.20575	8871.9
405.24207	11018.7
408.22861	4991.8
409.16388	12341.7
409.23819	8259.1
411.19519	7424.4
413.1749	5637.7
413.24805	11949.4
415.19183	5910.2
415.22446	7737.0
415.26273	14561.3
417.16794	6668.4
417.2413	33536.8
418.24448	6557.5
419.1698	18025.9
421.17932	6083.7
423.23096	5010.0
423.25467	9810.4
425.24704	7432.6
431.25836	11508.7
433.27328	7426.1
435.25296	60511.3
436.2561	15258.9
437.19806	5853.3
439.18979	15987.9
439.26245	9324.3
441.242	15527.9
443.25772	7873.5
446.62982	4489.5
449.27106	7900.6
451.20996	9163.0
453.26517	14902.8
455.20667	5832.9
457.19916	17901.3
457.2735	17077.2
458.27777	5339.3
459.25339	28892.4
460.25626	7599.3
461.2684	11928.3
463.2616	25276.8
465.24457	6070.1
465.27832	17688.6
467.259	10026.1
469.22464	4810.7
475.2124	35003.7
475.24231	5506.5
475.25253	5031.0
475.28342	37632.8
476.21585	6456.5
476.28891	5924.9
477.26288	12507.6
481.27277	25290.2
482.27823	9023.1
483.25238	13870.9
483.28873	23157.6
484.28992	6668.9
491.25845	21352.3
493.22186	30819.6
493.29565	33770.7
494.224	7788.4
494.29752	10057.0
496.3158	5177.9
499.28357	21995.4
500.29047	6140.2
501.26257	10783.1
501.29956	39981.5
502.30344	10325.4
503.27893	7177.5
509.26785	76878.3
510.27197	13680.9
511.23309	30691.2
511.30701	5165.8
512.23749	6332.5
517.2948	12844.6
519.3111	26050.4
520.31256	8884.9
527.23846	6331.8
527.27875	119788.9
528.28058	24257.2
529.24054	10571.3
537.32062	14820.6
545.28931	224112.1
546.29279	65655.9
563.30023	371099.1
564.30353	100470.8
581.31067	301280.8
582.31366	89622.9
584.34113	6212.6
599.32166	94158.7
600.32373	18974.2
605.30798	7266.7
617.33044	9871.6
623.32141	7730.4
629.30823	6244.1
673.33618	6935.7
691.34827	9945.0
709.35608	10600.9
727.36768	9668.4
745.38171	6131.7
765.35229	5042.9
798.46216	19034.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Z5
PEPMASS=798.4264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 371.1574) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Z5
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Z5
SCANS=4366
ADDUCT=[M+H]+
EXACTMASS=797.419100478279
FORMULA=N/A
SPLASH=splash10-01qa-0942120000-c40e890465531c49dac4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05414	2097.8
105.03357	1910.8
105.06985	20163.2
107.049	9011.8
107.08537	13254.7
109.06472	21357.5
109.10114	21846.5
111.04396	3498.8
111.08032	4399.7
113.02317	4544.6
113.05958	5266.4
115.05418	1793.7
117.06978	22365.2
119.08546	22850.1
121.06472	9575.3
121.10123	12108.3
123.04389	8853.2
123.08027	5350.3
123.11683	10391.3
125.02328	2114.5
125.05926	2742.1
129.05469	4528.9
129.06976	16438.0
131.04893	2546.2
131.08548	28517.9
133.06462	8532.4
133.10103	11078.6
135.11674	10338.5
137.05974	10940.3
139.03885	44067.1
141.05455	21212.4
141.06979	6444.5
143.08543	16110.1
145.0645	1937.3
145.10126	12865.7
146.08089	2226.8
147.08029	8828.5
147.11664	13367.7
149.05956	7102.9
149.13255	11836.2
153.05452	1909.5
155.07021	14678.9
155.08577	11379.7
157.06476	2370.9
157.10129	10416.7
159.08078	4530.7
159.11699	11549.2
161.05991	3789.9
161.09586	3132.9
161.13228	12845.3
161.83557	2127.7
163.07527	7557.7
163.14812	6653.9
165.05457	21794.1
165.06964	2951.9
165.09068	9096.4
167.07024	26689.9
167.0854	8545.9
168.07344	1833.5
169.10094	11722.0
170.56146	1975.9
171.08026	5489.1
171.11687	11853.4
173.09636	5190.2
173.13242	14180.9
174.1123	8086.4
174.11891	1877.5
175.07518	2960.3
175.14828	9481.6
177.05469	5250.9
177.09097	2461.3
179.08545	6579.3
181.08568	6384.1
181.10109	11789.1
183.06531	25561.8
183.08078	3073.5
183.10172	2625.2
183.11684	5169.8
184.06885	2267.5
185.08061	6613.9
185.09584	3679.9
185.13223	8231.7
187.07536	2851.6
187.11186	3672.5
187.14804	9785.9
189.0907	5205.6
191.06979	6990.1
191.08549	2792.6
191.10631	3586.6
191.14297	5467.4
193.08586	3947.1
193.10089	6605.1
194.71291	1748.9
195.08028	2672.5
195.11665	6760.1
197.09557	2831.2
197.13199	6672.4
199.07552	4176.2
199.11189	4622.4
199.14819	12229.0
200.15102	1907.1
201.09094	5502.7
201.16354	43047.5
202.16733	2257.1
203.17943	3300.9
204.08624	2290.7
205.10139	2921.3
207.08063	2400.2
207.10118	2454.1
207.11681	7329.6
209.08089	10838.6
209.09566	4514.7
209.13268	3020.9
211.11183	4395.9
211.14821	5672.1
213.09067	5072.5
213.12724	2183.8
213.16414	2224.8
215.10664	4202.5
217.08575	3531.9
217.10086	2086.3
219.10172	4177.1
219.11673	7588.7
221.13211	4732.9
223.11166	5543.6
223.14738	3516.0
225.09096	2637.3
225.12712	4690.2
225.1637	8418.3
227.10657	3448.7
227.14301	2190.1
227.17928	5505.1
231.11682	3250.5
233.08092	3497.8
233.09534	3452.5
235.09647	16307.1
235.1114	4464.8
235.14784	4253.6
236.09978	2069.6
237.1268	3545.5
237.16391	2599.0
239.10622	2947.6
239.17987	2530.7
241.1221	7418.3
241.19516	4091.4
243.10155	4792.2
243.1167	2836.5
245.13214	5516.9
247.11061	2866.3
247.14688	4502.2
249.12744	6707.7
249.16339	3302.9
251.10634	5714.3
251.14352	2407.4
251.17915	6494.5
253.10738	19010.1
253.12032	3618.8
253.1946	4610.0
254.11166	2273.5
255.10167	3030.6
255.13837	3832.5
257.11853	3157.0
257.13266	5509.9
259.09665	3603.4
259.14838	2563.7
261.11182	4679.7
261.12723	2098.8
261.16351	3273.9
263.1062	3163.0
263.14331	3600.1
265.12244	6299.3
265.15823	2761.8
267.10123	2241.1
267.13766	4566.7
269.11694	2760.3
269.19	5320.2
271.09659	2061.3
271.13354	2428.8
271.14767	2410.8
273.1637	3589.5
275.09116	6607.0
275.10617	2917.0
275.17938	3117.3
277.10712	2120.0
277.12219	4966.6
277.19513	5167.7
279.138	3763.5
279.17496	3120.2
281.11783	4156.2
283.09702	2543.5
283.133	4767.4
283.14783	2475.1
287.09137	3378.3
287.12729	3895.3
287.14215	2336.6
289.12186	2718.5
289.19528	3687.0
291.13846	4780.9
291.21094	5387.4
293.10144	2719.2
293.15292	2982.3
293.18973	6944.8
295.13266	4044.2
295.20529	3713.1
297.11249	2600.0
301.19504	3158.4
303.08612	2482.4
303.13745	2607.4
303.17438	4601.7
305.10141	6510.9
305.11737	2647.8
305.15323	3003.4
307.13263	4532.6
307.16959	2595.6
309.14841	8280.5
311.12686	3515.1
311.19983	15794.0
313.1431	5274.3
315.20981	2577.3
317.15344	2171.5
319.13217	2888.0
319.20538	6354.8
321.18503	6919.1
323.11237	6874.2
327.14044	3080.4
327.15887	10932.0
328.1622	2746.9
329.1532	4086.1
333.11255	2877.1
333.14731	2723.5
335.12891	2409.8
335.16479	2507.2
335.19977	2565.4
335.23657	2895.3
337.14279	4413.2
337.21631	5317.1
339.15836	3305.5
339.19525	4099.9
343.16949	3514.5
345.1853	2996.9
347.12646	2319.5
347.16473	4688.2
347.20047	5000.7
348.2066	2572.1
351.12253	2751.7
353.15356	3184.2
355.15366	4337.5
361.21555	6752.8
363.194	3154.5
363.23053	3457.2
365.13742	3334.2
365.21057	4489.6
371.16617	2382.2
379.2262	14055.2
381.24231	2882.9
383.14789	5154.4
383.22253	4354.5
397.2366	23049.1
398.24051	5379.9
399.23209	3977.8
401.15857	6371.0
413.21277	2240.7
413.24954	2463.5
417.24246	4878.0
419.16925	4425.2
435.25278	8800.2
439.19174	2635.6
441.24261	4550.1
443.259	3206.6
447.34528	2639.7
453.26508	3112.1
457.20139	3648.7
457.27283	2443.8
459.25174	4270.6
463.26227	2714.6
464.26523	3017.9
465.27844	3187.6
475.21191	3854.1
475.285	3392.6
477.26392	6277.4
481.27579	4166.9
489.57263	2026.3
493.22308	4263.4
493.29407	4511.4
499.28387	6941.5
501.3002	6435.2
503.2803	2542.4
509.26892	12129.2
510.27139	3165.9
511.23209	4644.9
517.29279	2758.2
519.31012	5748.8
527.27875	15922.0
528.28278	2756.2
531.27295	2264.2
545.28943	32668.2
546.29279	8590.2
549.28644	3849.9
556.3111	2206.4
563.25781	3917.9
563.29987	53600.4
564.30469	13840.7
581.31067	45719.2
582.3147	10930.5
599.31903	15181.3
600.32428	2916.7
734.38733	2701.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Z6
PEPMASS=804.463379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=30.11
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 377.1944) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Z6
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Z6
SCANS=4367
ADDUCT=[M+H]+
EXACTMASS=803.45607890625
FORMULA=N/A
SPLASH=splash10-0uea-5976332140-8c4ec46598daee7d9057
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=qTOF
INSTRUMENT_VENDOR=Agilent
INSTRUMENT_MODEL=N/A
IONIZATION=ESI
CHROMATOGRAPHY=LC
55.05394	169.0
67.05453	300.7
69.06945	182.7
71.04807	26.0
73.03902	18.1
79.054	480.3
79.14811	66.2
80.05738	123.8
81.03429	1621.2
81.07013	248.7
81.1655	16.9
81.24757	9.8
81.56651	17.3
82.03894	67.2
83.04923	442.6
83.08378	191.0
84.05016	137.2
85.02785	93.3
85.75339	39.5
91.05441	295.1
91.0945	7.0
93.03207	120.9
93.06961	528.1
93.11332	5.2
95.04967	313.9
95.08669	457.5
95.12156	13.0
95.14054	29.2
95.28423	7.1
96.8268	26.2
97.06525	891.9
97.1077	13.1
99.04399	330.4
101.06011	208.0
103.05155	70.4
105.07321	371.1
105.12238	6.0
106.07027	70.3
106.46608	39.5
107.04803	40.0
107.08755	121.0
109.06308	22.2
109.09144	208.6
110.06767	47.2
111.078	274.5
113.06149	133.4
117.06955	383.7
118.06968	81.8
121.06773	176.1
121.09789	86.7
121.10997	24.4
123.08067	734.0
123.26846	38.9
123.31628	5.0
125.05931	262.6
125.09512	54.2
125.6061	62.3
125.68292	14.0
127.07284	332.3
129.06795	90.5
129.14259	28.7
131.08632	672.9
131.14601	13.2
132.08669	195.8
132.12459	11.3
133.10368	86.6
133.57948	11.4
135.08485	8.7
137.09671	111.1
139.03682	101.1
139.08124	5.2
140.07863	55.0
141.06787	226.7
141.09105	276.9
141.134	10.0
141.16263	5.0
141.487	8.8
143.08229	201.7
145.1003	150.3
148.1171	152.0
148.15906	33.1
149.09357	535.7
150.09679	50.1
151.07494	263.3
151.10938	80.1
153.09311	97.5
157.09924	230.6
158.10182	51.3
159.06296	52.5
159.09171	277.6
159.11034	175.0
159.15842	11.8
159.33511	20.3
159.80435	25.0
161.09409	48.1
161.13062	161.1
163.07173	49.1
163.10834	210.6
166.07648	21.0
167.06784	29.0
167.1089	446.0
169.09373	247.9
171.11867	46.1
171.71257	25.0
172.11996	60.5
173.23596	17.6
174.13913	9.0
175.10814	83.0
176.37959	21.1
176.39868	39.2
176.42575	16.3
177.08804	390.6
177.12904	153.3
177.15611	14.4
177.61913	69.2
179.10582	313.7
179.13182	26.4
182.10228	35.6
183.11774	102.6
185.13452	238.9
185.18192	5.2
185.21027	6.0
187.14934	52.2
189.166	39.0
190.10995	235.5
191.11087	110.8
193.0976	44.8
193.11937	72.4
195.10023	170.1
196.10129	141.2
197.12973	45.9
199.11516	78.2
199.14572	149.2
200.15186	78.6
201.13223	173.6
201.28899	29.4
201.66927	22.2
201.69827	5.0
203.10315	186.2
203.15692	6.0
203.18169	6.0
204.14992	164.9
205.11913	137.7
207.09236	24.6
207.14171	129.9
207.45421	28.8
209.67668	21.1
210.1366	70.3
211.10884	79.0
211.1312	343.8
211.14517	358.7
211.22499	10.1
211.81236	15.8
212.11411	83.7
213.12538	94.9
213.34711	23.3
215.08595	18.4
215.15332	17.3
217.12083	141.5
217.15648	315.8
217.22675	15.0
218.22894	85.3
219.11739	139.5
219.13516	188.8
219.198	7.0
221.12172	87.3
222.11636	138.5
223.13544	177.2
223.20872	6.0
225.12506	98.5
227.13867	150.0
227.15668	101.0
229.12994	164.8
229.16057	162.7
231.13681	140.7
232.13785	16.2
233.15477	142.8
235.16603	32.0
237.15988	140.5
238.1301	152.9
239.17975	33.4
241.10571	112.9
242.14676	138.9
243.13873	62.1
244.14165	110.3
244.17151	15.2
245.13092	108.5
245.15005	212.0
245.2153	5.0
247.12363	51.4
247.15135	67.3
249.13821	128.9
249.18578	111.5
249.24225	5.0
250.03838	31.2
250.15521	41.4
251.14149	136.0
251.17268	219.7
251.25705	5.6
253.15721	51.4
255.13423	199.0
255.67053	161.9
256.14465	170.8
257.11526	116.1
257.15533	138.0
259.14359	37.1
260.15665	138.0
261.14883	49.4
261.18411	51.9
262.1893	18.0
263.1337	140.7
263.1738	192.6
263.23154	6.0
263.25485	5.1
265.65695	143.2
265.69702	23.3
269.15878	67.0
269.19135	5.2
271.16827	130.5
271.18564	152.8
272.17203	123.1
272.18661	67.0
273.15228	171.4
273.18488	35.1
275.14133	50.9
275.16272	60.2
276.12958	100.9
276.16296	63.7
277.18982	164.2
279.16681	60.2
281.17761	154.0
281.2504	6.0
281.67035	118.0
282.20456	98.0
282.24075	12.6
285.1799	133.1
285.67847	161.1
285.74219	13.8
286.14542	84.4
286.18048	193.8
287.15585	25.0
287.20181	15.5
289.17331	36.2
289.42737	36.4
290.17728	33.0
291.17078	151.8
291.21024	120.2
293.18781	103.0
295.17645	80.7
297.19144	138.4
299.20435	77.1
300.67487	42.2
301.18781	90.4
302.18076	93.3
303.16861	140.5
305.17688	139.4
307.19144	138.2
307.69421	32.8
308.64902	75.0
308.66962	13.3
310.19031	131.6
310.2691	7.0
310.8645	255.4
310.94559	24.1
313.2081	33.0
314.21872	63.0
315.19492	149.9
315.71658	36.7
316.19473	27.5
317.17224	130.3
317.19067	269.6
317.25562	22.1
318.20953	34.1
318.40176	8.0
318.62494	13.0
318.8707	18.0
319.1525	35.6
319.20297	97.1
321.16714	32.1
321.18585	33.1
322.77448	11.2
323.18829	51.7
323.67242	174.9
323.76419	5.2
325.19443	133.0
326.17529	112.4
327.17996	39.2
329.17639	38.7
330.18558	29.4
331.19199	63.4
332.21622	9.1
333.16013	74.2
333.20416	54.0
334.21118	145.4
334.2644	10.1
334.28342	27.5
334.53	192.1
334.58847	14.0
334.71094	110.4
335.18292	136.6
336.56192	58.3
338.25671	17.9
338.71838	45.0
339.20007	35.1
339.22656	94.1
340.19684	70.8
341.21097	59.4
342.20847	41.0
342.25342	96.0
343.20221	104.7
345.17477	26.6
346.20578	181.1
346.25107	44.2
348.2002	12.2
350.18808	109.2
351.21286	429.9
352.1973	25.7
352.23288	49.7
356.22467	113.1
357.21167	219.3
357.71695	150.6
360.19202	53.8
361.2052	147.8
361.93124	17.0
362.22424	153.3
362.27512	10.1
365.21121	51.0
365.24826	12.4
367.22391	123.6
367.78586	20.1
368.24002	66.7
369.23618	60.0
370.22833	125.6
370.99176	15.1
371.08548	14.3
371.21951	62.2
374.23355	53.0
375.22983	24.9
375.69202	24.3
377.22565	75.4
377.47879	161.3
378.54669	23.1
379.19742	93.8
379.24274	18.2
380.22516	91.0
380.27951	7.0
382.72543	113.1
383.23993	43.9
384.74033	70.2
385.26297	17.0
386.24179	71.8
387.72852	140.2
388.23062	52.2
389.31516	11.0
390.23392	174.0
391.2204	49.2
394.22998	79.0
394.71295	43.0
395.23749	60.1
397.23691	86.0
397.43091	6.0
398.25186	69.2
401.2319	76.7
401.26511	100.3
402.20471	28.0
402.23349	7.0
403.22278	32.0
403.64685	22.7
404.23825	26.6
404.37292	17.9
408.23825	87.5
409.25424	145.0
410.74554	134.3
410.81445	5.3
411.6683	7.3
412.26074	63.6
416.58209	141.1
419.27127	20.7
421.25919	55.7
427.23947	89.7
429.26825	54.0
430.24567	44.1
431.26193	250.5
431.30933	23.1
431.34335	14.1
432.25415	111.3
435.2663	49.0
437.25763	53.8
438.25473	203.0
438.31827	16.2
439.25754	121.0
441.27325	64.3
441.81168	19.0
443.2261	107.0
444.12704	59.1
445.27609	97.1
446.24582	32.8
447.77353	47.4
448.11194	76.3
451.28174	108.4
451.32462	10.0
452.99469	29.5
453.29797	10.3
455.27576	94.9
457.44147	7.6
458.06082	10.2
459.28552	117.7
461.2832	90.4
462.30286	99.1
463.26651	78.0
463.30823	57.9
464.28128	144.1
464.78882	132.0
465.28735	76.3
465.77631	89.0
467.27893	72.5
469.25461	50.3
471.27597	76.0
474.94025	42.0
475.27457	78.8
475.30368	31.6
479.28973	35.0
480.29459	43.0
480.31738	46.2
481.30057	60.0
482.1286	20.9
483.26114	82.1
483.28735	81.2
483.798	128.5
483.88068	8.0
485.25119	59.6
486.31461	13.0
487.14182	20.2
487.16565	39.1
487.29568	122.2
487.38052	5.1
489.27753	36.6
489.98468	46.0
490.36938	34.0
494.28787	81.6
495.2861	31.6
496.29849	16.0
496.36694	14.1
497.31802	25.1
499.30557	10.1
500.31641	24.8
501.30032	126.0
501.35175	9.6
502.3075	109.3
505.30481	171.1
506.29532	48.0
508.29904	19.0
510.26334	75.8
514.33459	61.1
515.30219	66.2
516.30469	47.6
516.79614	102.8
516.85907	8.0
517.271	9.6
518.81097	50.4
518.85986	33.0
522.29114	204.8
523.30347	110.5
524.33191	48.7
525.32556	108.8
528.32245	14.0
529.3136	20.8
532.31757	67.3
534.20166	12.2
534.31409	5.0
535.63855	119.7
536.32617	148.0
536.42883	5.0
538.33679	51.2
539.33124	74.8
543.82678	25.2
543.89227	28.5
544.19647	16.3
544.33203	100.2
545.30286	72.9
546.31012	160.1
546.39062	18.0
548.3338	11.1
548.64307	27.0
551.35083	152.8
553.32074	97.0
555.34491	72.9
555.39532	12.0
558.3327	111.8
565.33472	185.2
567.81256	106.9
572.32928	91.2
573.52563	40.1
574.34949	49.1
575.35052	49.2
575.47449	9.2
578.07898	115.1
578.13922	15.2
582.35339	10.9
583.36047	169.4
584.29492	15.1
584.79724	6.3
585.33398	75.2
585.36005	70.9
586.99756	81.8
587.35596	21.3
587.45789	19.0
591.33856	39.1
592.37683	40.5
594.33533	50.7
595.31995	83.3
596.86963	48.9
597.37146	137.2
598.69354	123.3
598.84088	51.1
599.35931	64.2
603.38226	61.1
606.02618	125.4
606.11688	7.2
608.35559	114.7
608.40979	18.1
610.03308	8.0
611.35419	87.6
613.39526	77.3
617.38666	59.5
617.98102	33.1
619.30347	40.4
619.35962	105.6
621.38104	64.4
621.41077	15.2
623.36755	70.7
625.33911	85.8
625.44135	5.0
627.37549	14.3
629.37592	32.6
631.37396	39.4
635.33905	23.2
635.87085	15.8
636.86505	57.0
639.37201	160.3
642.38861	43.5
647.39392	126.5
647.91644	20.5
649.8891	33.6
650.38879	34.2
653.35022	152.5
658.3598	116.0
658.414	49.0
659.41125	28.0
660.91022	52.3
665.31354	55.3
665.39948	27.0
669.02148	13.1
669.43945	111.9
671.34229	41.0
673.40576	35.0
676.42328	40.4
676.98163	10.0
678.38635	59.9
679.40704	41.9
682.38959	164.6
682.43292	83.6
683.36053	15.5
683.39838	17.0
683.46198	5.0
685.41614	106.3
687.91528	16.5
689.40125	56.2
689.92377	80.7
691.4071	41.1
691.8999	33.9
693.34564	48.5
694.45331	6.0
697.92877	114.3
699.4137	63.8
699.78418	13.1
701.35938	13.4
701.64233	19.1
703.39246	149.0
706.52271	8.9
707.34283	42.2
707.38263	56.0
708.46735	50.2
709.36084	100.5
713.42792	21.3
717.39661	26.0
717.44391	33.4
720.39709	40.4
721.88654	51.9
724.7428	29.6
725.33044	29.1
730.28052	65.4
735.44495	17.0
735.47437	29.2
742.44873	157.1
745.42957	58.8
745.46277	41.1
746.4212	82.4
748.45605	7.1
749.4632	46.5
753.43524	36.4
753.96576	43.4
754.375	67.1
757.24225	18.1
757.48254	28.7
759.44611	85.5
763.49774	46.2
764.29688	19.4
768.29639	13.6
768.46246	43.0
776.21844	172.0
778.45587	39.7
778.99878	26.2
779.13214	206.7
779.28009	14.1
779.47418	72.1
783.44757	43.0
783.91516	36.0
785.44244	118.1
786.448	46.2
787.3493	11.7
788.51837	9.8
791.37103	259.1
791.48865	35.1
793.78198	37.8
799.81476	6.1
801.40973	106.9
803.44019	135.4
803.96753	26.6
804.46289	3675.3
804.74066	9.0
804.82501	31.0
804.92834	54.5
805.01233	10.1
805.07941	26.2
805.13208	19.1
805.33777	9.1
805.46423	340.6
805.65338	19.2
805.70837	56.4
805.776	47.6
805.82013	67.1
805.85211	56.8
806.13647	12.5
806.18494	12.1
806.42639	13.2
807.45941	23.1
808.10803	10.6
809.48145	26.7
812.43408	13.0
816.49078	82.4
826.51367	63.8
829.44135	129.4
834.52228	37.0
839.50909	31.0
840.85876	21.0
843.49475	31.9
845.47949	51.7
859.52661	37.2
860.0426	44.1
861.16412	20.1
861.49628	34.0
877.4762	20.9
878.52441	15.9
883.36218	13.5
885.54413	7.0
886.55786	24.3
886.93042	13.0
887.53595	35.2
889.03564	138.5
889.10669	12.0
890.22278	118.5
892.36188	15.1
893.00702	115.2
895.49957	55.4
910.09058	11.0
911.51782	8.9
913.78143	42.2
916.75	39.4
917.13336	8.4
921.53638	18.3
923.54431	24.9
927.00677	51.1
938.57037	60.7
938.66003	5.6
941.46759	30.2
942.56287	18.4
942.95984	70.3
944.54144	64.7
945.98547	42.3
947.55908	60.0
948.59326	25.9
949.37457	7.1
949.58215	108.4
951.6308	21.3
953.52301	58.0
962.55817	30.6
968.58234	55.1
971.48834	14.3
978.18976	30.1
980.78088	148.2
980.89801	8.0
988.21912	54.6
991.58215	39.2
994.55157	36.2
996.51227	42.6
1009.30737	189.3
1009.43317	7.1
1009.47736	9.0
1015.58649	7.0
1021.62073	33.2
1022.62433	14.8
1024.0802	78.4
1024.17102	5.0
1024.57153	27.2
1028.36829	44.2
1033.07483	34.9
1035.09583	16.6
1045.62415	31.2
1051.65784	19.1
1065.65442	24.0
1067.60815	23.3
1073.12219	85.2
1073.18799	14.0
1087.43213	51.7
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1118.07373	40.3
1123.64429	20.2
1126.87207	11.2
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1145.61731	14.0
1162.97998	109.8
1163.14807	9.0
1164.10876	58.1
1170.8031	10.4
1174.53906	13.8
1177.78357	17.1
1179.65637	18.5
1184.19666	28.3
1194.62549	21.9
1203.17432	61.7
1254.74109	40.9
1256.74011	42.9
1307.73279	15.4
1309.78198	20.2
1319.65479	32.2
1329.71741	124.2
1380.80005	37.6
1388.72498	6.2
1395.7522	36.3
1478.89001	29.0
1481.76733	24.7
1503.87817	9.0
1543.80054	14.3
1593.23596	21.1
1601.87024	88.2
1662.26892	74.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Z7
PEPMASS=812.442186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 385.1732) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Z7
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Z7
SCANS=4368
ADDUCT=[M+H]+
EXACTMASS=811.434885822449
FORMULA=N/A
SPLASH=splash10-01qa-0954130000-4ee55fc83948794eb3c4
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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106.07323	2667.9
107.04899	9611.5
107.08551	34353.9
109.06474	23131.6
109.10117	47020.3
111.04405	7281.6
111.08036	6962.1
113.02327	6426.5
113.05973	15535.5
113.94709	2164.0
115.03893	8176.4
115.05422	5310.0
117.06985	33758.9
119.08551	41561.7
121.06454	13831.4
121.10118	31829.2
123.04393	20434.1
123.0804	2565.7
123.11676	29753.9
125.02344	3311.6
125.05971	3797.4
125.09611	2283.8
127.07526	2376.6
128.06236	2899.0
129.05461	14050.4
129.06534	2951.1
129.06981	34542.0
131.08548	58998.4
132.08873	3778.2
133.0649	11423.7
133.10109	27759.9
133.57254	2094.1
134.10483	2161.2
135.04356	2169.1
135.08034	8009.4
135.11678	22861.6
137.05974	23827.8
137.13243	3989.5
139.03888	131989.0
139.07526	5137.5
140.04228	4081.9
141.04936	4361.7
141.0545	59606.1
141.06973	12897.3
142.03633	1927.5
142.05786	4355.8
143.08531	25864.1
145.06456	8617.6
145.10112	43990.7
147.08018	7910.5
147.11673	27084.2
149.0596	15879.2
149.09605	4627.6
149.13254	26836.1
151.07535	3989.1
153.05493	5007.3
153.06975	4304.8
155.07025	35229.9
155.08531	27490.1
156.07356	3989.6
157.06483	5897.6
157.1012	23215.8
159.08041	10187.1
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161.05975	5882.6
161.09608	6568.2
161.13245	24432.4
162.13538	2975.3
163.07547	10197.6
163.14795	18841.2
165.0546	57270.6
165.06972	4575.4
165.09108	8895.8
166.05775	3221.0
167.0703	44045.6
167.08536	22229.5
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170.10402	2735.8
171.06487	2983.2
171.08047	11163.6
171.11688	18642.7
173.0594	3363.3
173.09587	6655.8
173.13242	31896.7
174.11244	8444.9
175.07538	9294.4
175.1116	2620.1
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177.05446	9841.4
177.09077	4455.9
177.16345	3133.7
179.08546	14889.4
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180.26849	2282.2
181.06485	4080.3
181.08588	10485.8
181.10091	23184.9
182.40974	2062.9
183.06511	75276.8
183.08023	6994.1
183.10155	3957.6
183.11674	16399.5
184.06839	4171.9
185.05952	3472.2
185.08086	11872.6
185.09619	10344.2
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187.0751	9270.7
187.11157	8166.7
187.14799	22115.2
189.09094	6983.1
189.16356	8476.0
191.07011	7906.0
191.08534	2926.5
191.10654	3686.9
191.14284	12953.4
193.08614	4132.2
193.10118	17709.3
195.08028	6121.2
195.11649	20127.9
197.09589	7441.5
197.13271	12483.3
199.07516	5115.5
199.09651	2912.7
199.11166	8328.3
199.14787	22144.1
200.15117	2477.7
201.09087	13899.2
201.16359	129287.2
202.16663	13163.9
203.0715	2660.6
203.14291	2967.3
203.17943	9396.2
205.08582	7224.6
205.10114	13110.1
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207.08063	3258.9
207.10158	3863.4
207.11653	18032.0
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211.07562	6440.3
211.11159	8607.0
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213.09084	9983.9
213.1637	12332.4
215.10648	6783.3
215.14288	3559.8
217.08571	7853.5
217.10129	8078.0
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219.11688	15475.6
221.09608	6159.4
221.13226	17810.5
222.09906	2919.8
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223.11177	9528.9
223.14812	9347.5
225.09081	9394.1
225.12737	8649.7
225.16402	16749.0
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229.12204	4610.2
231.10135	3938.2
231.11662	8507.2
233.08125	2879.6
233.0959	5745.5
233.13258	12896.3
235.09634	30762.0
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235.14818	7884.3
237.09109	6789.5
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237.12735	6660.2
237.1637	8363.8
239.10651	10162.8
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241.1021	2628.8
241.12245	10830.7
241.15816	5828.5
241.19489	8580.3
243.10127	7355.4
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251.17892	14209.2
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253.1221	10540.0
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255.10074	5263.6
255.13829	6691.7
257.11667	7044.1
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261.16357	6080.4
263.10654	4124.5
263.14273	6367.6
263.17914	5280.6
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265.19412	3912.9
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268.14178	3397.5
269.11694	8362.3
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271.20526	2944.5
273.11182	10877.9
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275.10614	4206.5
275.12756	6117.5
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275.17929	9299.0
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277.15866	6730.1
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278.65857	2619.4
279.12317	4478.0
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279.17401	5975.3
280.90369	2521.1
281.11713	8182.7
281.15326	4160.9
283.11081	3623.1
283.13242	8469.1
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289.12244	4567.5
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617.32269	2913.9
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653.40399	2421.5
655.323	3416.1
691.34357	2939.9
709.36029	3094.7
727.3728	4843.0
728.36871	2901.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Z8
PEPMASS=819.502436
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 392.2334; sirius atomic difference: 26C, 32H, 3O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Z8
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Z8
SCANS=4369
ADDUCT=[M+H]+
EXACTMASS=818.495135672399
FORMULA=N/A
SPLASH=splash10-05o3-5930000000-c4481496af243a9c8ef0
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive HF
IONIZATION=ESI
CHROMATOGRAPHY=LC
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117.06142	3360.7
117.0703	46453.8
117.07973	2285.1
119.08594	56744.9
119.95844	1612.9
121.06516	3809.4
121.10154	43754.9
121.11133	2406.1
123.08091	8762.8
123.1173	7872.3
125.09663	4276.3
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128.06334	3660.4
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129.07018	39302.9
130.07832	3037.0
131.07433	1981.8
131.08578	58987.1
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133.10149	59368.2
133.11125	1476.9
135.08104	11312.6
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137.09605	4765.5
137.13289	2730.3
141.06987	15820.8
142.07777	2666.9
143.08585	37311.5
145.05005	5318.8
145.06503	1928.5
145.10149	54517.8
145.1147	2468.6
147.08043	6375.0
147.11702	38678.9
149.09642	14346.3
149.13266	14593.3
149.35651	2219.5
151.11185	3905.4
153.07068	2761.4
154.07698	2067.6
155.0714	2840.9
155.08565	26595.4
156.09361	2983.7
157.08856	1513.8
157.10141	39490.6
157.1162	1950.2
159.08095	4022.8
159.1172	42720.0
159.37123	1611.9
161.09596	11296.3
161.13268	20992.9
161.42332	1491.9
163.11168	6179.9
163.1483	5335.8
165.07059	3043.0
166.07773	2370.2
167.08583	15536.1
168.09357	3666.0
169.08665	1662.9
169.10126	37480.4
171.08182	2589.2
171.10127	3189.9
171.117	35242.6
173.09616	6463.0
173.13274	26271.5
175.1124	8947.8
175.14841	8679.1
177.1268	2529.0
177.1637	1756.1
179.08592	10595.3
181.10176	26233.5
181.11969	1838.8
183.08066	2098.8
183.10149	1249.1
183.11708	30838.2
184.07397	13081.0
185.07797	2045.5
185.09579	4097.1
185.11658	4142.4
185.13295	29246.0
187.11188	7424.7
187.14862	14275.1
189.12808	3379.0
189.16383	4190.8
191.08649	2702.3
191.10612	1778.4
193.10152	14260.2
195.09764	2468.3
195.11708	31003.3
197.09747	3404.7
197.13309	35117.8
199.11378	8750.0
199.14836	26912.2
201.12753	7208.1
201.16364	8981.6
203.08687	1593.1
203.1433	3628.2
205.10147	9917.8
207.11801	15967.7
207.13857	2716.9
208.12444	3827.0
209.13261	25607.2
210.14085	2049.7
211.11205	5179.4
211.14867	17911.2
213.12779	5802.4
213.16428	7843.0
215.14346	3727.5
215.18037	3575.1
217.10085	4948.7
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219.13692	2276.8
220.12279	2274.8
220.39369	7366.8
221.13344	20086.3
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223.11229	4254.5
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225.12714	5722.1
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227.17947	5201.8
229.10057	2408.4
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236.15677	2470.0
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239.14294	4294.7
239.17946	7532.0
241.15785	3707.1
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243.11661	3791.5
243.17647	2018.5
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247.14853	13626.0
249.12784	3618.0
249.16367	11897.0
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251.14613	3724.0
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255.11479	2463.1
255.17465	2588.0
257.13223	2392.8
258.14233	2365.1
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260.15533	2099.4
261.13235	1951.4
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262.13684	1860.8
262.17081	2206.3
263.14438	4687.7
263.17996	15108.9
265.15945	4248.1
265.19531	13426.1
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267.21085	5909.5
271.1467	4131.4
273.16409	8577.0
274.17105	3534.9
275.14606	3301.5
275.17599	8382.3
277.15854	4888.9
277.19547	8257.8
279.17361	5401.2
279.21176	4300.9
281.19058	7045.2
281.22433	2561.6
283.20602	11117.9
285.16357	3487.2
285.22055	2054.6
287.17947	5202.3
289.1629	2942.1
289.19519	5616.5
291.17447	3083.9
291.20776	3685.3
293.18915	3738.0
293.2251	2425.3
299.17679	2108.3
301.19473	5399.0
303.17496	4888.0
303.21085	4752.3
305.1907	3346.6
305.22632	3423.1
307.20602	4226.2
307.24207	2150.1
309.22269	1963.4
311.17819	2414.2
313.19501	3905.3
315.20959	3583.0
317.18906	2869.9
317.22729	3233.6
319.20435	4565.7
319.24197	2793.9
327.21112	4934.7
329.18863	2126.0
329.22739	5459.0
331.20496	3743.5
331.24356	3386.9
333.22	2618.3
337.21579	2270.6
339.21191	2481.9
341.22717	2546.7
343.2023	3138.2
345.22073	2860.9
357.24765	2776.9
366.55499	1989.6
373.25482	2744.2
411.26242	2019.7
495.31836	2705.1
526.56689	2080.1
535.34082	2167.5
547.39313	2796.4
565.40564	5280.5
573.38507	3730.1
588.3797	1852.9
639.43793	4536.3
657.4519	59827.4
819.50391	5977.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004Z9
PEPMASS=838.42065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 411.1517) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004Z9
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004Z9
SCANS=4370
ADDUCT=[M+H]+
EXACTMASS=837.413350266538
FORMULA=N/A
SPLASH=splash10-00li-0952010000-31c45723a9ff440a6604
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.049	8747.2
107.08549	22602.7
109.06474	49700.4
109.10104	22878.8
111.04394	2942.7
111.08033	2557.5
113.02325	8476.0
113.05943	3869.8
115.03911	2029.5
115.0545	2007.4
116.07053	2272.3
117.06976	24371.1
117.38116	1901.4
119.08543	21685.3
119.31671	1842.5
121.0648	10661.7
121.10117	11964.0
122.00401	2040.0
123.04388	14250.4
123.08036	5324.4
123.11674	5276.2
125.05968	2648.7
129.06978	26356.5
130.07317	3967.3
131.04904	4206.1
131.0856	21870.7
133.06458	10217.2
133.10109	19308.1
135.11673	15235.2
137.05963	6877.9
139.03886	106268.4
139.0753	4308.5
140.04231	4378.2
141.05457	12641.3
141.06978	11535.5
143.08545	26339.5
145.06474	8953.7
145.10112	18028.0
146.08081	3414.6
147.04402	3975.4
147.08026	12455.0
147.11667	14635.4
147.22821	2205.2
149.05978	15395.5
149.13243	6668.0
151.07533	3245.3
153.05408	2266.2
155.07007	7949.3
155.08553	18621.5
156.06523	5225.6
156.10236	2554.8
157.06461	3267.6
157.10126	13600.8
158.08105	4644.4
159.08028	4086.6
159.11684	14865.9
161.09593	3039.3
161.13248	18574.6
163.07542	12241.9
165.05447	13175.9
165.06958	3348.9
165.09099	18125.2
167.07024	48515.6
167.08533	12819.3
169.10095	14299.3
170.10458	2041.7
171.08041	5157.5
171.11682	16724.6
173.05943	3035.8
173.09612	5205.4
173.13245	10036.1
174.11238	29925.2
175.07561	5665.9
177.05453	9061.8
177.09088	2348.4
179.08531	6902.9
181.08565	5729.5
181.10092	16401.8
183.06551	9697.4
183.08029	6028.2
183.10176	9656.7
183.11676	8132.2
185.05974	5398.9
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185.09615	5777.2
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187.07562	3906.7
187.11185	2887.8
187.14803	7195.5
189.09082	5944.5
191.07021	14715.8
191.0854	2844.3
193.08574	3861.3
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195.08017	3970.3
195.11696	12309.0
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199.11153	5081.9
199.14792	7237.2
200.09161	4397.3
201.09109	5266.1
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203.09137	2471.2
203.10577	3189.4
205.08562	4230.8
205.10097	9345.9
207.08015	2380.2
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207.11678	11995.6
209.08069	19706.7
209.09608	6046.3
209.13226	6516.9
211.0751	3217.1
211.11153	2611.5
211.14825	16202.6
213.09081	4539.0
213.12759	2775.9
213.16382	9918.3
215.10718	2841.6
217.08566	2689.7
217.1011	3095.5
218.10223	21824.2
219.10185	4515.2
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221.09619	3179.4
221.13286	10631.4
223.09639	3844.8
223.11162	8403.2
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225.09032	4515.9
225.12747	5957.6
227.09093	4663.4
227.10628	5368.8
227.17972	12878.3
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231.10118	3925.5
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233.1322	6081.7
235.09656	37198.4
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236.10042	3101.5
236.11275	4378.2
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238.16942	1980.5
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241.12172	14476.3
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245.09671	2784.1
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245.13237	9958.9
247.11212	4630.4
247.14799	5684.7
249.09042	2853.9
249.11284	3923.7
249.12704	8794.7
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249.67151	2109.1
251.10612	6655.1
251.17876	4974.9
253.10683	35676.1
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253.19479	2881.4
254.1105	3231.4
255.10139	2964.9
255.13882	2479.1
255.17426	8696.8
257.11673	4677.8
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263.14252	7959.4
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267.17316	2008.9
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275.17911	3786.5
277.12198	4075.3
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287.09146	4929.2
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323.11203	7395.8
323.16138	2282.9
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351.19461	4024.8
365.17429	4680.8
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383.19821	2015.0
383.22116	59729.3
384.2247	8401.1
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391.22577	2814.0
399.23053	2268.8
399.26645	2619.8
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421.23779	7168.3
427.22668	2439.3
443.25562	3758.4
447.34512	3221.0
449.24667	2276.7
457.20129	5430.3
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475.21265	3621.4
477.24225	3862.0
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485.26752	5064.2
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488.28687	4848.7
493.22256	6358.4
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511.23016	3514.9
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523.30542	7826.2
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532.27789	10007.7
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550.28815	9556.7
558.32794	2895.9
567.29523	33545.3
568.29803	9265.1
585.30463	4096.2
658.30426	2590.6
681.80664	2426.8
838.45667	6981.4
870.26929	2195.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZA
PEPMASS=866.489122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 439.2201); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZA
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZA
SCANS=4371
ADDUCT=[M+H]+
EXACTMASS=865.4818222764001
FORMULA=N/A
SPLASH=splash10-0ap0-0963130000-c7ccaebe9ed51469a83d
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.06982	47678.4
107.04906	6222.3
107.08543	66787.6
108.08886	3632.5
109.06479	16902.4
109.10101	17845.5
111.044	42852.0
111.08018	6164.6
113.05958	36302.4
113.09603	5827.5
114.06289	2967.8
115.03884	4080.2
115.05383	2969.3
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119.04907	3557.8
119.08543	34308.8
121.02818	2849.3
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123.08009	11058.3
123.11665	8907.4
124.07166	2277.2
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125.09626	5564.4
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127.07508	4214.4
128.07065	2179.2
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130.05769	5389.2
131.04913	4108.6
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131.0854	47456.9
132.08894	2901.2
133.06468	13149.3
133.10103	53733.1
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134.10439	2274.5
135.08037	17916.9
135.11688	12475.1
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137.09595	5291.6
139.03899	3841.3
139.0751	7736.2
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143.0854	41180.0
144.08875	2473.6
145.04919	13162.3
145.06467	8937.0
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145.436	2452.6
146.08105	22442.6
146.10466	3064.9
147.08026	11173.3
147.11674	33377.8
149.05949	9498.8
149.09589	11470.1
149.13252	7353.1
151.07526	8814.9
151.11162	7949.4
153.09087	2798.5
155.07014	62292.9
155.08549	22915.4
157.0648	4543.9
157.10118	31641.6
159.06505	17797.9
159.08038	10557.3
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161.05954	8833.8
161.0961	12898.8
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163.07547	21444.9
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165.05461	24641.6
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167.07039	12619.2
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169.10097	32973.8
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171.08032	6378.1
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173.09625	18620.1
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175.07532	10560.2
175.11168	8366.5
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177.09071	5952.2
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183.10149	2744.3
183.11679	33429.2
185.08095	20327.1
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185.13243	22928.6
187.11159	17118.9
187.14792	17127.6
189.09015	3788.3
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189.16367	2681.9
191.07014	5213.9
191.08508	2997.1
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197.08095	16054.4
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267.1225	15944.3
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268.12628	2717.1
269.13889	4439.0
269.15323	4720.5
269.18964	5417.0
271.13284	14756.6
271.14767	4733.4
271.16861	4727.8
271.2056	2848.8
273.12436	2600.4
273.14911	4431.0
273.16391	9012.0
273.18484	20394.2
275.12784	2480.5
275.14273	3952.0
275.16479	3738.2
275.17889	24952.2
276.14435	9336.9
276.1825	4088.6
277.14355	10039.9
277.15872	9258.5
277.19553	5602.4
278.8226	2387.6
279.13736	10889.5
279.15985	5034.9
279.17374	13695.7
281.13861	4299.6
281.1535	16156.9
281.18985	29029.5
283.13272	5130.6
283.15353	34231.9
283.16913	2662.0
283.20493	3469.4
284.15765	2864.3
285.13327	3110.4
285.14835	6719.7
285.1637	5771.9
287.16394	4784.0
287.17889	5838.4
289.14319	15019.5
289.15845	9737.9
289.19473	10795.9
291.1597	3987.2
291.17435	8494.5
291.20932	5305.1
293.1377	11086.8
293.15329	5241.9
293.18991	23273.2
293.22556	4030.7
294.19379	3626.8
295.15359	11471.0
295.16949	5899.4
295.20575	11103.0
297.1481	18606.5
297.18475	7546.1
299.17953	6686.7
299.20047	9058.1
301.159	6970.2
301.1785	4112.6
301.19482	4278.3
303.15884	6387.7
303.17392	5610.3
303.21124	3612.9
305.15338	14276.4
305.17307	3550.5
305.19009	5040.1
307.15302	5952.6
307.16928	3804.8
307.20538	11850.1
309.13266	9191.5
309.14853	3945.5
309.18433	5743.7
309.22104	4860.8
311.14764	3129.4
311.16446	4995.9
311.18011	2807.4
311.20056	4330.7
313.16174	4515.1
313.17874	4591.8
313.19476	9957.0
313.21365	3833.4
315.15854	15545.3
315.17352	4380.7
315.21094	11292.6
317.15393	4800.1
317.18961	8839.8
319.15335	5186.4
319.16943	7211.6
319.18829	2809.5
319.20602	5321.9
319.24142	4462.2
321.14948	2663.9
321.168	4743.9
321.1846	6565.0
321.22079	4819.6
323.16394	15569.2
323.18478	8015.2
325.21631	29200.2
327.15881	2960.6
327.21243	3232.1
327.2326	3911.5
329.17416	6221.4
329.2261	5207.0
331.17041	8036.3
331.20654	13363.3
333.16882	25336.5
333.18591	4591.7
333.22101	13512.1
335.16501	3013.1
335.19968	7142.7
337.17935	5215.2
337.19711	3001.6
339.19376	3287.2
339.21094	16569.0
339.23175	5914.3
340.21478	2937.9
341.17438	14456.9
343.16959	3810.4
343.20782	2867.1
345.16833	3802.5
345.18689	3605.4
345.20566	6420.5
347.23688	5980.1
349.18045	5710.8
349.21585	5908.6
351.1795	9565.2
351.23145	7452.2
352.18268	3444.2
353.17575	3266.2
353.2262	9068.3
355.20761	3466.5
355.24231	3268.1
357.16925	3422.2
357.20316	5113.7
357.22296	22326.2
359.18314	5319.7
361.20065	4520.1
363.1778	4446.2
365.24649	4363.9
367.19073	4842.2
371.2377	10836.6
373.1998	18536.8
373.2196	2392.8
373.25183	11872.7
375.233	20547.1
376.23584	4451.4
381.22144	6779.5
387.21671	6031.7
389.2117	3035.2
389.24789	12142.6
391.1889	3821.4
391.2088	13497.4
391.2627	8188.1
393.24271	9613.6
399.23535	30426.3
400.23602	3820.0
405.22681	5401.3
407.22089	5631.4
407.25888	2906.7
409.22125	4959.7
409.2717	3033.1
411.21591	4248.8
411.2529	2889.3
412.22418	3610.4
413.23337	4029.3
415.26056	2722.6
417.24521	51301.4
418.24542	7552.6
421.23877	2875.6
425.23001	11066.3
431.2428	3811.8
433.23685	5702.7
435.25583	49063.0
436.25745	7426.7
437.2326	2648.3
443.24274	9976.4
444.24637	3513.4
447.3457	3807.2
451.24658	3562.3
453.26318	30907.2
454.26569	3859.0
456.24835	3063.6
463.24677	4322.5
469.25766	7302.9
471.27301	5961.2
475.28354	5142.2
481.25797	5532.4
483.289	9797.6
501.29977	64450.5
502.302	8836.9
519.31006	203288.0
520.3136	43028.2
537.32056	176724.7
538.32434	27456.6
539.33752	4925.5
555.33142	176986.5
556.33472	26846.1
573.34332	19765.9
574.3443	4323.2
589.97443	2619.5
599.73041	2742.5
631.36237	3247.8
649.37354	4438.1
667.38269	6471.0
685.39319	7210.3
703.40344	4275.6
711.55298	2503.9
736.42316	9776.4
837.7619	2727.9
865.46692	2729.6
866.48834	7424.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZB
PEPMASS=868.50381
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 441.2348) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZB
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZB
SCANS=4372
ADDUCT=[M+H]+
EXACTMASS=867.496510058506
FORMULA=N/A
SPLASH=splash10-0095-0952110000-27876bf9db7232a76caf
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05415	2604.5
104.07059	13899.5
105.06988	108028.3
106.07323	8196.2
107.04914	10567.9
107.08547	93995.4
108.08869	5668.7
109.06479	54725.7
109.10116	62850.6
110.06014	3059.8
110.10438	4309.0
111.04392	19575.7
111.08034	14898.1
113.05965	105047.3
113.09605	22306.9
114.06286	4216.6
115.03903	4445.2
115.05446	5222.9
117.06978	31689.9
118.07341	2680.3
119.04915	3303.3
119.08552	69567.8
120.08903	4071.6
121.06467	19194.2
121.10109	57105.5
122.10468	4322.1
123.08027	22546.8
123.11679	32636.7
125.05967	197241.8
125.09603	25490.2
126.06306	8018.0
127.07535	5917.3
128.07051	36461.6
129.05455	32002.0
129.06973	21002.1
130.05806	4250.2
131.07025	66364.7
131.08551	78755.3
132.08878	7206.6
133.06473	9940.0
133.10112	124525.0
134.10451	6898.2
135.0804	12879.9
135.11681	34967.2
135.55591	2567.9
136.12007	3497.6
137.05972	10694.5
137.09602	12940.6
137.1324	8276.0
138.06323	2532.9
139.07533	24281.8
139.11182	7445.8
141.05438	6019.4
141.06963	12742.9
141.09103	5254.6
142.0778	3022.1
143.07027	250798.9
143.08549	57481.1
144.07343	13909.1
144.08876	2484.1
145.06474	8756.6
145.10114	114397.6
146.08113	325600.6
146.10442	7283.4
147.07965	15201.7
147.08507	6752.2
147.11674	54595.2
148.09679	4362.0
149.05959	9750.8
149.09607	21837.8
149.13257	23722.3
151.07535	5229.2
151.11177	25453.3
152.34702	2266.2
153.09091	13066.2
155.07024	15581.3
155.08539	33276.0
156.07336	2842.0
157.0648	4369.5
157.08636	12343.8
157.10123	68282.6
158.1048	8730.7
159.06526	13869.9
159.0807	9785.4
159.11685	62438.1
159.12357	2995.6
160.12025	3726.1
161.09616	20427.8
161.13261	34719.6
162.07602	3653.5
163.07549	6653.9
163.11186	12428.3
163.14816	11086.4
164.09172	57587.9
165.09097	9148.0
167.07036	27745.5
167.08559	11954.1
167.10632	2596.7
169.08595	10228.5
169.10121	46627.4
170.10448	7401.6
171.08055	6199.7
171.11681	55638.3
172.09679	5084.7
173.09608	15346.1
173.13248	43667.6
174.13516	4194.2
175.11197	24072.0
175.14806	15874.5
177.09053	4823.4
177.12743	10689.9
179.07037	5907.2
179.08562	10951.5
179.10645	5960.4
179.14275	4096.0
181.08572	5775.7
181.1012	37809.0
181.12241	6049.7
182.10449	4736.5
182.83519	2570.3
183.0652	9508.7
183.08035	4560.2
183.10208	3826.8
183.11685	67429.8
184.11989	3892.4
185.0811	15251.1
185.09595	11818.8
185.13243	38901.5
186.13545	2859.6
187.11177	23376.8
187.14799	33903.8
189.0909	7400.2
189.12727	10687.9
189.16391	8331.7
190.1075	6345.8
191.06995	6875.7
191.10648	21008.4
191.14337	6124.2
192.10979	5729.5
193.0862	3646.4
193.10124	18630.3
193.12231	7753.2
193.15871	3467.5
194.09018	2898.2
195.10228	3196.2
195.11671	49574.3
195.12463	4173.4
196.11967	4522.0
197.09628	5561.7
197.13234	54435.4
198.1356	4470.7
199.09665	8121.5
199.11134	18901.2
199.14789	38020.9
199.15669	2846.6
200.15172	4161.7
201.12727	22564.8
201.16364	7707.8
202.07967	2474.3
203.1067	7671.1
203.14299	11435.0
205.10123	9486.8
205.12219	21676.7
205.15828	4944.7
207.11676	31913.6
207.13812	9715.6
209.0808	7041.4
209.09596	5787.3
209.13243	52978.9
210.13571	8063.0
211.09631	6549.7
211.11176	16915.5
211.14816	47885.7
212.15125	4611.3
213.11209	6704.4
213.12756	17341.9
213.16364	17319.2
214.10721	4759.9
215.10645	5609.0
215.14302	22321.8
215.17886	3287.1
216.14644	5101.6
217.10126	4644.0
217.12256	9816.0
217.15886	8785.5
219.10156	4468.0
219.11716	14816.3
219.13802	7719.8
220.12064	4352.8
221.11696	6536.2
221.13258	41891.1
221.15327	3173.6
222.13554	4898.6
223.11174	11050.0
223.14818	38702.0
224.15208	6469.1
225.12714	21514.6
225.16367	27998.3
226.1312	2779.7
227.09131	7748.3
227.10686	7160.0
227.12776	169298.4
227.14304	23850.2
227.17941	9012.5
228.10959	2514.4
228.13167	15547.5
228.14468	2311.5
229.12207	6977.3
229.15851	8415.5
231.11665	10235.4
231.13802	8987.6
231.17468	3900.8
233.1174	10420.3
233.13242	21993.2
233.15361	6814.8
234.13535	3343.4
235.13556	4501.5
235.14796	29654.1
236.1515	5236.3
237.11218	4534.0
237.12759	10915.0
237.16389	55700.1
238.13054	3065.8
238.16711	4299.0
239.10724	2851.4
239.12914	16508.2
239.14265	22870.6
239.17859	12150.3
240.18237	3480.0
241.12265	6020.7
241.15863	13387.8
242.16264	3324.6
243.13773	17099.7
243.17346	5412.1
245.11699	2319.1
245.13214	11609.7
245.1537	4122.9
245.18954	2859.5
247.11179	3706.6
247.14784	28041.2
248.15276	5640.2
249.11232	4447.3
249.12735	6019.5
249.16374	27004.8
250.16811	3831.6
251.1279	20030.0
251.14307	16528.8
251.17924	30546.0
252.146	4553.5
252.1826	3646.8
253.10712	2919.0
253.12167	5642.6
253.1458	3869.6
253.15858	20818.4
253.19504	44105.3
254.16284	4654.9
254.19795	4066.6
255.13803	14090.2
255.17448	19271.0
256.177	3283.8
257.11835	3596.7
257.14035	4321.0
257.15353	14338.2
257.19	4304.0
258.13376	21291.1
259.13489	4605.5
259.14807	17183.8
259.16919	5260.2
260.15256	4196.6
261.12717	6452.7
261.14944	3880.1
261.16376	30270.2
263.14291	18744.8
263.17926	32740.4
264.14749	4000.0
264.1828	5104.4
265.14551	4261.4
265.15878	28992.9
265.19516	13377.3
266.16229	3269.1
267.13791	6398.7
267.17462	12822.9
267.21106	2633.2
269.15326	14832.3
269.18964	6068.9
269.94272	2379.9
270.15738	4486.1
271.13342	4064.7
271.14749	6102.3
271.16873	16972.2
271.20569	9485.5
272.20993	2978.6
273.14825	7265.2
273.16394	15891.9
273.18518	6154.8
275.14337	6430.0
275.16528	4026.2
275.17834	15694.7
276.14417	95958.7
276.18323	3628.5
277.14554	5400.4
277.15881	12295.3
277.19519	18128.1
278.16229	4446.7
278.20065	2707.0
279.13757	3803.6
279.15982	4041.7
279.1741	20277.9
279.21066	5877.7
280.17859	3811.7
281.15399	26336.5
281.18982	23523.3
282.1571	4476.6
282.19373	5280.3
283.1554	3434.6
283.16946	14787.5
283.20596	10150.7
285.14899	6066.6
285.16446	8869.7
285.18448	11576.2
287.14328	3623.5
287.1637	7042.5
287.17963	16752.7
289.15875	15737.6
289.19537	11166.8
290.16452	3605.9
290.19797	5357.8
291.13788	3393.8
291.15997	5154.2
291.17453	12615.2
291.21072	8429.9
293.15378	11808.8
293.18994	15256.2
293.22623	4254.7
294.15536	8247.3
294.19379	2927.5
295.16965	8292.2
295.20554	32850.1
296.20923	6075.9
297.13071	2549.2
297.14902	6856.9
297.16821	3114.0
297.18433	16371.7
297.22177	3896.0
299.16428	17633.0
299.17981	8909.9
299.20026	14143.4
300.18411	3055.4
300.2037	3844.7
301.15866	6073.3
301.18057	4374.0
301.19583	10264.5
301.21524	3181.3
303.15884	6478.0
303.1745	11179.4
303.19446	3208.3
303.21033	13002.6
305.15329	6845.6
305.17404	3837.8
305.18985	12731.3
305.22617	4751.1
306.1582	3179.2
307.16885	12931.5
307.20566	19735.2
309.14816	5738.9
309.18503	11307.3
309.22101	6656.6
311.16434	7722.2
311.18317	3188.6
311.20004	17139.4
312.20465	5473.0
313.16074	2570.3
313.1792	4453.6
313.1969	5297.3
313.21619	28869.2
314.21915	6407.5
315.17493	6017.6
315.19464	3321.9
315.21155	8260.9
316.17813	2873.0
317.15564	4297.2
317.1734	12938.7
317.19046	10879.2
317.22699	9673.3
318.22955	3339.9
319.1698	6086.5
319.1893	3515.1
319.20639	12820.9
319.24182	12729.4
320.24689	3915.2
321.16879	6455.9
321.18546	10858.7
321.22107	16954.5
322.22473	2703.4
323.16394	5916.2
323.20114	12971.4
323.23657	3732.7
325.17905	11550.1
325.21622	9440.5
326.21918	3617.5
327.19464	4551.6
329.17447	6594.7
329.19141	5901.1
331.16946	3776.2
331.20554	6909.6
331.24225	5008.8
332.17374	3325.0
333.1684	5148.0
333.18564	7775.6
333.22189	11721.0
334.17252	3389.2
335.16748	3098.9
335.18509	12675.8
335.20239	4887.0
335.23724	11723.9
337.17978	5414.1
337.19794	3668.7
337.21722	4085.9
337.25333	14134.5
339.19574	4780.2
339.23206	9376.9
341.17426	5824.2
341.19376	3056.5
341.20923	4884.2
341.22897	12923.4
343.18945	4572.2
343.24307	4786.9
345.16849	4132.9
345.18698	4528.5
345.22095	8090.9
345.25708	3053.7
347.18512	10075.8
347.20276	5710.9
347.23767	5979.5
349.2175	5498.2
349.25323	3335.1
351.19632	3431.6
351.23129	5045.9
353.17535	3971.6
353.24701	8206.8
355.19025	3688.1
357.20462	4451.9
357.22363	4708.7
357.42609	3019.5
358.22537	5212.7
359.18469	4997.0
359.23697	24488.1
360.24146	3734.7
361.1987	3959.6
361.25238	11590.4
363.19577	4424.6
363.2319	9193.6
363.26892	2992.8
365.21219	5158.4
365.24747	12399.5
367.22659	4430.4
369.20508	3599.2
371.23749	6902.2
373.254	15990.4
375.2326	5359.2
375.26828	11440.4
377.24771	14177.9
379.22662	7965.9
379.26315	26707.0
381.242	5938.7
383.21994	7306.2
383.23969	5883.6
385.25336	5644.0
389.21191	4296.8
389.24829	4760.2
391.22784	4607.5
391.26239	13507.9
393.27869	7769.1
394.28342	3961.3
395.22073	5676.8
395.25769	4759.9
397.237	5692.5
397.27353	29367.3
398.27606	3468.7
399.21469	5371.9
400.23776	3265.7
401.22772	6276.0
401.25174	21966.4
403.26337	8258.5
407.22348	4897.5
407.25858	8069.3
409.23755	6032.2
409.27301	11665.6
413.23242	7788.8
415.29996	2688.2
417.24249	7208.8
418.24588	8680.8
419.26089	29478.5
419.28839	4132.3
420.26169	6306.7
421.2738	7691.2
423.254	3738.3
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427.24619	5360.1
429.24167	4034.2
431.26089	3891.9
433.24069	2693.7
435.25369	15990.1
436.25766	8682.2
437.26834	32661.5
438.27213	6939.3
441.31662	3030.8
447.25293	9049.6
447.28662	5792.2
447.34625	8465.9
448.25958	3789.2
448.34961	3129.1
451.32025	5297.0
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454.26697	6644.3
455.27982	9469.8
459.2934	4793.7
459.32593	10347.1
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461.30554	4206.2
463.28525	5998.9
465.26382	10983.1
471.2753	3317.2
472.66586	2420.6
473.29083	3939.9
477.29968	9202.9
477.33685	18824.7
478.33832	5312.2
479.31479	3756.3
481.29504	5825.1
483.27359	10533.8
485.27249	3974.6
485.30356	12597.6
495.31067	11353.4
495.34769	6204.7
501.29794	3049.4
502.30411	5560.8
503.31549	77184.3
504.31854	18756.6
505.33044	2920.3
509.3273	3341.3
513.32422	3370.9
519.30908	11999.1
520.31293	22464.6
521.32581	230636.7
522.32947	44387.2
537.32117	9222.7
538.32483	27352.4
539.33636	153004.4
540.3396	41475.5
555.32996	6817.7
556.33466	16304.7
557.34613	30612.2
558.34723	5402.7
577.35248	6827.1
589.35187	7714.8
604.50183	2861.4
615.36877	4946.6
633.37903	9238.3
651.39032	17867.9
652.39087	4927.8
666.40002	7103.1
669.39923	7266.2
670.40417	4004.3
684.40997	41613.7
685.41516	8950.8
696.30334	2819.4
702.42072	37408.4
703.42487	12063.6
720.43127	31194.1
721.43414	12623.4
768.66827	3141.2
814.47461	6129.7
815.479	3924.6
832.48254	19836.8
833.48523	8590.7
850.4942	17654.2
851.49274	5015.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZC
PEPMASS=878.526391
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 451.2574); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZC
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZC
SCANS=4373
ADDUCT=[M+H]+
EXACTMASS=877.51909143862
FORMULA=N/A
SPLASH=splash10-052g-0940001000-26d070ab5bdf4dde792e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.06994	28905.4
107.04908	5216.6
107.08556	32101.3
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111.04408	16435.6
111.08051	6570.0
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113.096	2228.4
117.06987	15961.6
117.71645	2121.1
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121.10121	18997.9
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123.11684	12025.7
125.05976	11105.4
125.09619	12443.4
127.07529	6400.6
128.062	2477.5
128.0705	7817.8
129.05453	7218.5
129.0699	26379.3
131.08554	30466.8
131.87404	2396.4
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133.06477	9000.5
133.10115	27143.6
135.08028	3733.2
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137.09621	5117.0
137.13248	3473.9
141.06979	8813.0
141.09094	4800.9
143.07054	10132.4
143.0856	21720.8
144.089	2110.7
145.10123	58144.2
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146.08122	38300.9
146.10437	3065.8
147.08034	26571.2
147.11688	26113.7
149.05969	4649.9
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157.10139	34313.4
158.10432	2666.7
159.11694	30600.7
159.23753	2097.9
161.0961	7512.4
161.1326	18165.8
163.11163	7286.1
163.1483	5996.8
164.09177	2779.7
165.07027	2322.8
165.09106	26613.6
165.12735	2905.8
167.07016	6038.5
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169.10127	21261.7
171.0804	3017.7
171.11696	26775.1
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173.13266	17122.1
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175.11174	10961.3
175.14828	9622.5
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179.14314	2128.1
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183.07973	1964.1
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184.12004	2788.9
185.09631	5399.4
185.13243	22557.7
187.11147	7148.6
187.14832	10439.1
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191.10674	3793.0
191.14282	2289.2
193.08592	72073.0
193.10043	5367.0
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194.08916	2036.4
195.11681	16944.8
197.09624	4305.8
197.11723	2778.0
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197.1459	1902.7
198.13535	1933.8
199.11137	6836.1
199.14821	13453.0
201.12701	3939.0
201.16342	5643.5
203.10614	2678.5
203.14299	4093.5
203.17924	3329.5
205.10114	4595.3
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207.10117	5710.4
207.117	12398.8
209.08063	5630.9
209.11693	6086.6
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211.09662	28657.0
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211.14781	13468.0
213.12788	5254.7
213.16367	8028.6
215.14293	4968.2
215.1796	5637.1
217.08614	6074.5
219.10101	2009.7
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221.13251	18522.6
223.11182	4184.3
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225.12721	7907.9
225.16399	10227.2
227.14308	7064.8
227.17947	3899.3
229.10753	16063.4
229.15852	3631.1
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233.11641	3295.3
233.13249	10397.5
235.09622	7325.5
235.11182	3595.7
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237.11253	2428.8
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237.16379	15292.3
239.14313	10464.6
239.17909	6778.6
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251.14314	8464.9
251.17918	8840.8
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287.1792	4323.6
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293.22549	2011.0
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343.20532	4353.3
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433.22308	4467.6
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697.43054	6222.4
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825.49823	3459.1
842.50385	8086.5
843.51105	2239.6
860.51526	6056.1
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END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZD
PEPMASS=880.541133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 453.2721) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZD
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZD
SCANS=4374
ADDUCT=[M+H]+
EXACTMASS=879.533832806829
FORMULA=N/A
SPLASH=splash10-0532-0930000000-b18090b7e638064581ad
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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125.05968	12250.4
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133.06468	5105.7
133.10117	40978.1
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139.03882	5784.9
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861.48114	3834.5
862.48364	3332.1
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880.50122	3046.7
881.50726	2766.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZE
PEPMASS=880.542348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 453.2733) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZE
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZE
SCANS=4375
ADDUCT=[M+H]+
EXACTMASS=879.535048202812
FORMULA=N/A
SPLASH=splash10-05o1-0951001000-a608603b551d2d08b725
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05982	4825.7
103.05438	7314.0
105.03367	2971.1
105.07002	272942.2
105.07278	4318.3
106.0733	14953.7
107.04927	45583.0
107.08564	251966.5
108.08901	13014.2
109.06496	61861.7
109.1013	124804.4
110.10473	7613.9
111.04421	11470.9
111.08055	21646.8
112.08398	2886.5
113.02342	8094.2
113.05983	4282.1
113.09619	60360.2
115.05433	8019.7
117.06583	2807.4
117.06998	86122.2
119.04941	24065.6
119.08567	131086.4
120.08913	10186.9
121.06492	56700.3
121.10129	92322.0
121.10564	2948.9
123.04416	13442.4
123.08055	61306.8
123.11693	46338.0
124.08405	4825.8
125.0601	12463.6
125.09623	116230.1
125.10094	4337.1
126.09958	8026.8
127.07545	45795.5
127.11176	5257.3
128.06215	11539.0
129.0547	17234.2
129.0656	5165.2
129.06999	55297.9
130.07358	3124.3
131.04926	5083.9
131.0806	4841.5
131.08568	164309.8
132.08893	9353.2
133.06493	44791.3
133.09625	6392.8
133.10132	148808.8
134.10464	8342.0
135.04416	7421.0
135.08055	77191.4
135.11691	160951.5
136.08377	3551.6
136.12059	12565.5
137.0598	7124.0
137.09628	33730.9
137.13264	8709.0
139.07527	16519.6
139.11169	19962.3
141.05482	3836.5
141.06998	23850.3
141.09108	12768.7
142.07774	6088.5
143.07039	8877.2
143.08571	87727.8
144.08893	5555.8
145.0649	20203.5
145.10133	178094.4
146.08107	2952.2
146.10455	11182.0
147.0806	37154.4
147.11702	105329.8
148.08414	4416.8
148.12025	6369.6
149.05981	14667.0
149.09639	54325.8
149.13271	24923.6
150.09959	3491.4
151.07553	83311.2
151.10576	3845.9
151.11189	81239.1
152.07933	3470.7
152.11525	4863.4
153.0701	5577.7
153.09119	19993.2
153.1277	5767.3
155.07051	20508.0
155.08572	58854.1
156.08867	4135.8
157.06512	11645.0
157.10139	117386.0
157.10789	4360.6
158.10478	6894.7
159.08061	50973.2
159.11218	2733.9
159.11703	100849.5
160.12059	2591.3
161.09624	39743.9
161.12595	4404.9
161.13269	91762.3
162.13588	6853.7
163.07564	7196.5
163.11194	27905.3
163.14835	12255.7
165.05426	2718.9
165.06981	3223.2
165.0912	38004.1
165.12769	12213.1
167.0705	22501.4
167.08565	27909.5
167.10649	14914.3
168.09373	4172.6
169.08611	448586.8
169.10121	86702.6
169.10867	4288.5
170.08931	20807.8
170.10468	6373.5
171.08081	13846.7
171.11703	105210.8
172.12038	8058.4
173.05978	3348.3
173.09625	46264.0
173.13268	61377.4
174.09962	5225.9
174.13608	3335.8
175.07559	11580.6
175.11192	77977.9
175.14816	23651.5
176.11545	6365.6
176.15173	2646.5
177.09109	49170.4
177.12755	49796.0
177.16364	3694.5
178.09467	5893.6
178.13071	4915.1
179.08554	14027.9
179.10667	14099.5
179.14343	23132.4
179.3349	2452.7
181.08545	3025.7
181.1013	59914.3
181.10864	5090.3
183.08069	11677.4
183.10175	32862.6
183.11702	112970.1
183.12497	5995.4
184.12067	10096.4
185.08119	19859.8
185.09621	29269.2
185.13271	92230.6
186.13631	5851.8
187.09669	42791.2
187.11163	25789.1
187.14825	36831.7
189.09125	9612.7
189.12744	27510.5
189.16411	10956.6
190.13106	3666.4
191.10686	42258.7
191.1433	8108.6
193.08627	16271.8
193.10124	31773.9
193.12236	43221.0
193.99522	3195.5
195.10185	78005.5
195.11673	67964.7
196.11996	6033.5
197.09624	13410.8
197.13266	79883.8
197.13988	2135.3
198.13576	7539.0
199.11185	48359.1
199.14825	68427.5
200.15189	5561.0
201.09126	41160.1
201.11212	7568.5
201.12769	47383.4
201.16405	35763.4
202.09402	3008.6
202.13113	4915.4
203.10664	22749.8
203.14313	21053.5
203.17885	5979.6
205.10159	14654.7
205.12244	11275.4
205.15862	6444.5
206.10912	4096.3
207.10179	4549.1
207.11719	37828.2
209.09627	9721.6
209.11719	12268.9
209.13277	69942.1
210.13617	8069.7
211.0966	10784.1
211.11212	24840.8
211.13283	7222.5
211.14838	67303.4
212.1524	4315.9
213.1124	58383.4
213.12741	39788.7
213.16409	57604.2
214.1163	3748.6
214.13493	2782.3
215.10695	6878.3
215.14333	31505.1
215.17958	22851.9
217.086	4947.0
217.10211	4395.0
217.1227	44787.8
217.15932	10492.9
218.10843	2955.6
219.10185	82688.2
219.11722	28789.4
219.13788	4989.5
219.17572	3688.0
220.10512	8898.1
221.11757	27928.4
221.1328	58889.9
222.13826	4269.5
223.11208	9127.8
223.13301	4784.1
223.13675	4091.9
223.14853	57875.4
224.1519	9224.8
225.12766	25862.7
225.16412	41223.6
226.13144	3512.2
226.16812	5431.8
227.10667	14585.9
227.14343	33487.6
227.1796	26979.8
228.147	2895.2
229.1064	2887.6
229.12274	11057.3
229.15881	19363.6
229.19586	8202.1
231.11548	2703.9
231.12318	8295.8
231.13824	5774.7
231.17575	6406.1
232.12541	2781.7
233.11928	4335.5
233.13295	35068.0
233.15385	5332.7
235.11287	4598.4
235.13324	69953.2
235.14842	58586.5
235.8595	3444.8
236.13638	6892.3
237.11244	57254.2
237.12747	18678.5
237.16418	36549.5
238.11604	4432.5
238.16772	4753.4
239.12814	28878.5
239.14333	28883.9
239.17947	36760.9
240.18369	4749.2
241.12222	4039.6
241.15887	24213.0
241.1955	31375.4
242.19846	4737.1
243.10207	4097.4
243.11699	4408.4
243.13815	8860.4
243.17465	9229.5
244.1241	2679.7
245.11884	21353.2
245.13109	19202.3
245.15428	9667.2
247.11281	3430.6
247.13341	12551.3
247.14847	32818.5
248.13712	3035.1
248.15244	3926.9
249.12758	12057.9
249.16394	50194.4
250.16769	5108.5
251.12822	10649.8
251.14349	13052.5
251.17981	35808.9
253.14372	131344.2
253.15877	24702.7
253.1954	30007.3
254.14751	8033.0
255.12335	34708.3
255.13704	6121.4
255.17439	16520.6
255.2112	3982.4
256.12772	2805.1
257.13272	9148.6
257.15381	15475.5
257.19067	5413.1
259.14825	24790.5
259.16998	7497.3
260.1557	3115.2
261.11227	9017.6
261.16428	40056.2
262.16849	7395.7
263.1282	52346.4
263.14355	14576.0
263.17981	41584.0
264.13138	7351.2
264.18362	8812.4
265.14383	31114.9
265.15906	28342.0
265.19537	25055.7
266.19867	4652.1
267.138	3947.4
267.17432	27099.8
267.21164	17517.2
269.13361	5893.7
269.15375	5427.0
269.19046	12019.2
271.13309	3709.2
271.1524	15544.6
271.16953	7097.3
271.20572	5618.3
272.15601	4420.5
273.13324	10113.5
273.14938	4588.5
273.1637	22383.9
274.1701	4882.8
275.14386	6789.5
275.16455	27556.8
275.17981	37900.5
276.1832	6157.2
277.15936	20586.2
277.18073	4453.4
277.19507	25605.7
278.20068	3434.9
279.1235	7847.2
279.13776	3494.1
279.16049	5230.9
279.1745	36511.3
279.21106	17515.5
280.17932	5807.2
281.1387	218973.2
281.19016	24597.5
282.1424	20661.4
283.15405	40333.1
283.16986	10726.7
283.20526	13780.5
284.15775	5498.8
285.14874	11658.7
285.16397	20270.8
285.18475	4304.0
285.22119	12787.3
286.17041	3361.8
287.1445	2786.5
287.16516	4979.7
287.17978	25615.5
288.18591	4305.9
289.15906	9519.9
289.19528	26406.0
291.15912	7919.0
291.17465	20139.5
291.21072	23113.5
292.17923	3798.1
292.21576	3295.3
293.15607	4420.4
293.17508	58746.4
293.19064	19193.0
293.22717	8824.5
294.17859	6519.7
295.16953	7560.1
295.20642	8892.6
297.16776	8468.7
297.18561	17219.2
297.2215	5849.4
299.14938	89118.9
299.17978	12017.3
299.19861	3189.6
300.15268	6353.9
300.18533	3265.2
301.14383	5095.2
301.16058	3978.3
301.17996	5729.7
301.19559	20302.8
301.21274	4755.3
302.20041	4150.9
303.13611	3157.6
303.15936	18454.6
303.17496	15732.3
303.21103	21120.0
305.17441	6709.3
305.19046	18114.9
305.22681	12158.5
306.19476	4989.1
307.15372	3311.6
307.16974	4900.8
307.20578	20094.2
307.24219	5990.4
309.16968	22925.9
309.18582	6561.3
309.22131	18725.2
310.22568	3578.0
311.16446	5755.3
311.18176	8029.2
311.2012	10830.1
311.23743	3714.2
313.17935	3944.6
313.19595	13226.4
315.17645	3448.7
315.21103	16391.2
316.21432	4295.1
317.19077	16213.5
317.22678	10150.7
319.20575	15390.3
319.2421	6079.6
321.1698	72524.5
321.18524	5293.8
321.22086	15136.3
322.17276	9295.2
323.18326	3795.0
323.2012	8734.3
325.17932	4457.0
325.19601	6701.6
325.21704	11664.3
327.17624	6489.2
327.19464	3598.6
327.21133	12200.2
327.22879	3313.1
329.17496	7468.2
329.19226	5695.8
329.22702	11206.1
331.17126	5052.2
331.19049	7835.3
331.20596	11133.1
331.2421	14182.8
332.24741	3712.8
333.22232	14883.2
333.25763	3916.5
335.20078	7982.2
335.23782	14868.2
337.19757	4129.6
337.21704	5420.0
337.25412	5405.9
339.17981	8334.5
339.21216	8809.3
339.23038	5182.4
341.22678	6640.0
342.23029	2954.5
343.18927	6634.6
343.20767	4077.9
343.24265	10700.5
345.1861	5774.2
345.22229	15588.5
345.25803	7391.9
347.18558	7105.1
347.23721	9567.0
347.27335	6986.5
349.18051	3480.4
349.21701	9049.7
351.23239	8953.8
353.21149	10215.1
353.24796	16942.5
355.1897	5181.9
355.24283	5888.5
357.186	3989.9
357.22278	6029.4
357.25757	22345.2
359.20139	4216.4
359.2373	9558.7
361.21844	5578.9
361.25275	10445.2
363.19574	9559.4
363.23273	12905.2
363.26852	6143.5
365.2485	5390.2
365.28433	10697.3
367.24402	4021.9
367.26273	3702.4
369.22293	3621.9
369.25812	6133.8
371.2016	4854.8
371.22125	7190.0
371.24014	5750.9
371.27377	5054.1
373.20059	6495.1
373.25302	16677.6
373.28952	6120.5
374.25681	5403.3
375.19614	4247.5
375.23233	3490.1
375.26883	50803.1
376.27191	8918.7
377.2482	7243.6
377.28571	6390.5
379.22845	4228.7
379.26447	7333.0
381.20505	5774.0
382.21155	3185.2
383.27292	6338.1
385.25369	9015.5
387.21539	5342.2
387.26865	4434.3
389.2121	4290.0
389.24875	7399.4
389.28464	10253.0
391.20981	3444.8
391.26392	8501.8
391.30048	8267.6
393.27908	22704.3
397.29053	3317.2
399.2149	4659.1
399.26797	5890.5
401.28464	9026.9
403.2645	17150.2
404.26703	3382.6
405.22726	5306.3
405.28052	3122.4
407.29678	4220.6
411.23428	4210.1
411.29169	3691.9
413.28561	2946.0
415.30099	15480.5
417.27939	12475.9
419.29578	10528.7
421.23853	5347.1
421.27353	5554.9
427.24954	3882.7
427.29996	12885.6
433.31119	18722.2
435.2908	5801.3
441.31525	19994.3
442.31784	6417.9
443.29471	6881.5
443.33099	2893.4
445.31055	26854.8
446.31412	5298.5
447.25369	5246.0
447.34738	5009.9
448.25995	4322.3
451.32306	3443.1
455.29565	4828.3
459.29355	4638.8
459.32617	75107.4
460.32855	15959.1
461.34109	7211.4
463.32178	8481.7
465.26529	10971.8
466.27167	7346.1
467.28098	4111.8
471.2894	4751.1
475.28525	5080.9
477.33722	20920.4
478.34064	4806.9
483.27429	6426.1
495.29108	3209.4
499.35498	2899.2
501.29709	3336.2
505.29828	3303.9
511.31711	3599.7
513.30011	5375.5
515.31732	7296.1
525.33429	5794.3
531.31061	3593.3
533.32782	3689.1
543.34827	7399.4
549.3205	5612.8
551.34045	3407.2
559.34369	7037.6
561.35791	7295.8
565.36761	5813.9
571.34381	3184.7
579.3678	4875.2
583.37561	12616.5
584.37964	3434.0
589.35236	9372.7
591.38354	6609.9
601.38995	16875.3
609.39404	43737.0
610.39954	14718.0
619.39929	6050.6
620.39941	4389.5
627.40533	103689.4
628.40857	39168.1
645.41559	166271.1
646.41895	63574.7
646.46777	2233.3
663.38348	2438.1
663.42627	104795.0
664.4295	38132.4
681.43683	64109.3
682.4411	18955.8
699.4458	30285.4
700.45282	11284.2
726.30292	3600.9
744.76611	3291.1
757.20703	3081.8
823.60864	3271.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZF
PEPMASS=884.499869
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 457.2309) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZF
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZF
SCANS=4376
ADDUCT=[M+H]+
EXACTMASS=883.492568908214
FORMULA=N/A
SPLASH=splash10-0ap0-0963130000-c0b9d96eab204f694c74
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.68797	3787.7
101.05957	3526.9
103.05401	9414.8
105.03335	8262.6
105.06981	202976.2
106.07312	10957.8
107.04906	25713.0
107.08543	196303.4
107.08868	3739.5
108.08862	11505.4
109.0279	3524.4
109.06468	35328.1
109.10107	54008.5
111.04397	117821.8
111.08021	13743.4
112.04729	3655.8
113.05957	94230.4
113.09598	40272.9
115.0388	8995.6
115.05408	12425.7
117.06976	81273.4
117.46877	2804.5
118.07307	3889.4
119.04893	9634.6
119.08117	5699.7
119.08544	107784.2
120.08876	5939.7
121.02802	4920.4
121.0647	55492.8
121.09692	4154.5
121.10107	73135.0
123.04402	12139.4
123.08045	21302.6
123.1167	52157.4
125.02309	5184.2
125.05957	106239.5
125.09595	16906.3
127.03873	11319.8
127.07503	10501.7
128.06169	9718.4
128.07047	6489.8
129.05446	297144.6
129.06976	69052.0
130.05777	8629.7
130.30032	3304.6
131.04887	8993.9
131.07013	39290.6
131.0854	151618.1
131.72716	3107.3
132.08865	9831.6
133.06479	22895.5
133.10106	219719.8
134.07237	12635.7
134.10442	13821.3
135.08028	51387.5
135.11659	42842.1
137.0596	59147.4
137.09587	12741.0
137.13232	13413.3
138.06305	4471.7
139.03877	12757.1
139.0752	44354.9
139.11145	6694.6
141.05447	58326.4
141.06973	28799.0
142.07782	5188.6
143.07016	122299.6
143.08542	104813.8
144.07368	6393.5
144.08891	6517.1
145.04939	26821.2
145.06467	24875.9
145.10106	170529.0
146.08102	39544.2
146.10435	11046.9
147.04372	6542.0
147.08022	49142.3
147.11665	74011.7
149.0598	19145.2
149.09619	33893.8
149.13232	24209.7
150.09933	3801.6
151.07544	28289.0
151.11156	30122.6
153.05463	11319.6
153.06984	4205.0
153.09077	7972.2
153.1266	3479.3
154.07777	4459.8
155.07018	188887.1
155.08533	62266.2
156.0735	8207.9
157.06474	5055.8
157.08595	28581.1
157.10112	106910.5
157.10762	5250.7
158.104	5970.7
159.06519	53020.7
159.08011	36318.3
159.11674	109592.2
160.11996	5594.7
161.05956	20432.7
161.09601	32102.0
161.13235	47102.5
162.13591	4478.1
163.07527	56171.5
163.11179	22957.3
163.14796	13275.7
164.09183	6559.7
165.05453	65451.2
165.06915	8485.3
165.09077	12480.6
165.12726	6837.2
166.05794	4509.4
167.07024	38044.1
167.08528	26821.1
167.10657	7896.1
169.08566	9849.2
169.09412	6656.1
169.10106	109763.6
170.10399	6637.7
171.06468	4828.7
171.08029	20651.0
171.11673	146675.7
172.12004	6561.1
173.05942	3378.3
173.0807	5702.6
173.09592	40819.3
173.13232	81743.1
174.13535	5535.1
175.07529	23616.4
175.11165	33953.3
175.14796	32388.6
176.15134	3754.9
177.09081	16471.9
177.12766	16065.4
179.07013	53273.6
179.08546	13718.5
179.10634	11207.9
180.073	5108.0
181.04929	12519.1
181.08575	107594.0
181.101	70663.8
181.12202	6408.4
182.08907	3423.5
182.10428	3702.3
183.06506	153583.0
183.07915	7335.3
183.10161	7474.9
183.11665	73723.1
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185.09592	30672.5
185.12402	3303.5
185.13235	67351.1
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187.11157	50656.1
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188.15146	5264.8
189.09108	15999.7
189.12718	22634.2
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190.13013	3761.4
191.06995	12259.5
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191.14241	4719.8
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195.11662	82744.8
196.12009	6548.8
197.0806	49267.7
197.09558	21530.0
197.11815	4712.1
197.13231	107472.3
198.13599	5619.8
199.05971	28770.4
199.0963	151740.7
199.11076	33569.4
199.14801	81923.9
200.09979	6858.8
200.15143	7456.8
201.07556	88204.9
201.09073	9322.4
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201.16347	15459.4
203.10646	32304.4
203.14311	12264.0
205.08594	4992.1
205.10133	17897.8
205.12219	7312.4
207.06506	12101.8
207.10144	12858.7
207.11661	48822.3
209.08069	49291.4
209.09598	11374.2
209.11736	3935.2
209.13225	72009.2
210.13582	4506.8
211.09627	74779.9
211.11156	45632.6
211.14799	43944.6
212.09993	5364.4
212.1152	4099.6
212.15129	9179.2
213.09038	14274.1
213.112	156761.2
213.12706	43817.6
213.16382	25036.2
214.11536	11456.6
215.10684	12892.0
215.14302	184555.0
215.17924	5703.1
216.11078	3698.8
216.14641	16047.4
217.08488	4578.7
217.12239	14483.3
217.15875	25227.0
219.10135	14371.4
219.11674	38687.6
219.13777	5795.4
221.09622	4903.6
221.11726	25854.2
221.13242	65677.8
222.13599	7205.5
223.11174	26267.6
223.1326	3974.7
223.13625	3340.7
223.14812	46142.6
225.07582	23922.1
225.09207	4828.8
225.11218	7246.0
225.12726	41059.2
225.16356	28035.6
226.16661	4248.0
227.09128	58759.1
227.10863	5954.1
227.12761	113568.1
227.14282	42031.8
227.1794	19133.0
228.13123	6649.2
229.10706	5751.2
229.12224	25263.7
229.15858	9991.7
229.19545	5843.4
231.10165	26400.6
231.11696	15396.1
231.13802	10391.4
232.12416	4178.2
233.11713	9368.8
233.1324	59711.2
233.1528	4963.6
234.13695	5886.3
235.09721	6008.1
235.11147	16557.2
235.13553	5717.4
235.14801	63685.8
237.0919	3848.9
237.11205	34498.3
237.12718	42464.8
237.16373	68880.8
238.16647	6028.6
239.10785	7074.6
239.12773	93772.6
239.14285	39181.9
239.17902	27835.2
240.13084	7668.0
241.12256	15304.7
241.14323	48915.9
241.15846	17154.6
241.19496	13535.5
243.10197	7683.4
243.12306	6623.5
243.13786	21192.5
243.17432	12741.7
245.11699	9095.7
245.13211	30723.1
245.15338	15180.1
247.11137	6202.3
247.13298	17661.2
247.14801	50429.0
248.15266	5998.8
249.11197	40447.6
249.12698	18398.9
249.14877	7607.5
249.16357	36278.2
250.16826	6308.2
251.10643	9867.4
251.12769	10311.1
251.14285	35717.3
251.17909	56131.7
252.14995	4381.6
253.10976	4883.6
253.12202	21682.8
253.14447	6723.7
253.15817	36363.7
253.19481	34575.4
254.1987	4499.6
255.12242	12998.8
255.1378	23215.6
255.17416	60884.5
255.2104	5683.3
256.12592	3968.3
256.17758	5367.9
257.11719	9999.6
257.13263	12279.2
257.15378	11627.8
257.19049	8493.5
258.1366	4375.4
259.133	15809.0
259.14804	40404.7
259.16913	7168.5
260.15414	7271.8
261.12701	15584.0
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261.16364	41434.4
262.13049	3481.6
263.1062	4973.3
263.12741	18484.4
263.14288	39412.7
263.17914	51970.4
264.18365	5926.2
265.10754	5478.2
265.12201	11411.2
265.14365	8876.4
265.15857	32552.9
265.19476	23771.8
266.16211	3627.6
267.12244	51053.4
267.13757	22480.8
267.17432	14269.4
267.21112	5765.7
268.12592	9449.4
268.13983	4165.8
269.11731	6488.2
269.13733	14279.4
269.15359	22513.5
269.18976	22153.8
271.13275	43880.5
271.14804	16960.9
271.16901	12426.0
271.20471	15198.9
272.13647	5756.2
273.12601	4942.4
273.14822	17504.0
273.1636	22902.8
273.18472	59627.0
274.16708	4943.7
274.18787	6105.4
275.12766	9889.5
275.14301	18148.8
275.1647	7286.3
275.17902	65532.4
276.14508	13131.1
276.18341	8849.6
277.12128	4564.4
277.14328	33537.4
277.15866	34994.6
277.19482	25609.8
278.16336	3675.3
279.13773	22515.1
279.15894	14919.9
279.17438	46473.7
279.21033	4201.6
280.17786	4190.1
281.11725	6170.4
281.13916	7263.4
281.15317	39864.5
281.18982	65388.9
282.15775	4563.9
282.19308	3954.2
283.11841	6858.4
283.13306	6104.3
283.15433	92820.4
283.16931	12839.8
283.20544	45225.6
284.15622	9138.7
284.17157	3903.1
284.20929	7618.9
285.1326	11124.8
285.1481	14298.8
285.1637	14502.4
285.18454	6115.7
286.17007	4493.6
287.12793	5868.8
287.14264	11941.1
287.16391	10003.8
287.17923	24822.7
289.12656	5608.2
289.14322	36513.7
289.15909	18935.0
289.18045	5551.7
289.19492	32532.6
290.16232	5304.7
291.13763	11681.8
291.1586	10412.2
291.17429	26180.3
291.21014	13812.2
292.14182	3257.7
293.13773	21692.6
293.15366	29057.4
293.18973	64754.9
293.22644	8537.8
294.14096	3972.4
294.19348	9845.6
295.13382	5170.5
295.15341	22720.4
295.16949	21310.7
295.20523	25660.5
295.24149	5359.6
296.20923	5110.3
297.14816	41631.8
297.1637	12051.2
297.18457	27510.9
298.15189	6668.8
299.14481	4001.0
299.16367	11767.1
299.17926	30548.8
299.19818	23488.7
300.18463	6959.5
301.14246	7622.7
301.15891	14014.4
301.17892	10964.2
301.1951	17707.1
301.21506	6269.7
303.13974	6572.6
303.15842	12512.9
303.1745	16819.4
303.19394	3724.6
303.21051	14263.2
305.1384	3650.9
305.15353	46638.4
305.17401	16109.1
305.18884	18243.1
305.22614	7843.9
306.15652	4525.7
307.13458	3660.2
307.1535	23741.7
307.16928	15210.3
307.20554	33564.1
308.15707	4803.8
308.20984	4308.7
309.13278	20092.9
309.14844	11436.3
309.16519	3471.0
309.18478	7564.3
309.22122	9154.5
311.14871	7160.0
311.16397	7938.3
311.17944	9806.6
311.20038	54446.8
312.18561	3755.6
312.20352	5984.8
313.14267	5160.4
313.16302	7796.9
313.17917	6998.5
313.19498	28152.7
313.21619	8696.8
314.19891	5212.6
315.15887	42930.9
315.17484	14032.4
315.19528	4248.6
315.21045	31113.6
316.16113	4711.8
316.21402	7403.1
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317.18973	25404.3
318.15857	4857.7
318.19406	7024.0
319.15323	7503.3
319.16928	23611.6
319.18643	4335.7
319.20575	23745.0
319.24167	6382.1
321.15091	5732.4
321.1683	20309.3
321.18518	10514.5
321.22116	14676.2
321.25754	5308.9
323.16391	54656.0
323.18481	27857.2
323.20114	6925.1
323.23691	13656.8
325.16318	5471.2
325.17957	11830.6
325.19666	5597.7
325.21582	77029.9
325.7558	4604.7
326.21921	7230.1
327.1586	11325.0
327.17636	6854.5
327.19522	7883.4
327.21194	7297.0
327.23093	5744.6
329.15555	7404.4
329.17267	17251.1
329.19022	11435.4
329.20862	7607.5
329.22668	13778.2
331.15292	4706.8
331.17151	22047.5
331.19019	5560.4
331.20609	45330.4
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333.16858	55901.8
333.18561	9549.5
333.22119	39113.8
334.17294	7069.6
334.22592	4987.9
335.16397	8800.0
335.18304	7770.0
335.20178	6002.0
336.20575	3967.6
337.18039	17172.7
337.19742	5213.1
337.21609	9073.4
337.25327	6967.6
338.18286	3925.6
339.15881	5635.8
339.17725	7422.9
339.19458	6745.0
339.21075	37164.6
339.23172	12516.8
340.16519	6075.2
340.21466	8829.2
341.17355	24707.8
341.19272	3447.3
341.2088	4348.5
341.2269	8358.7
341.24774	8518.0
343.16937	13527.5
343.18985	8065.6
343.20752	4404.7
343.24261	13049.7
345.1691	9244.3
345.18564	8044.2
345.20554	11948.9
345.22363	6268.3
346.17175	4620.9
346.22711	4335.1
347.18439	10292.3
347.20166	8779.9
347.23584	18914.2
349.17987	12490.4
349.19748	4420.7
349.21713	23257.8
350.21808	4557.3
351.17975	17967.6
351.19745	5955.1
351.23132	20223.6
353.17404	6255.1
353.22723	21162.0
353.24631	5551.3
353.9133	4592.7
355.18753	19529.6
355.24265	6700.5
356.19296	3931.1
357.20557	13513.4
357.22305	71201.3
358.22482	9004.3
359.18402	21210.7
359.23599	8582.2
360.24078	3779.9
361.17975	11774.2
361.19907	7269.6
361.21771	6926.8
361.25214	5292.8
363.17752	7583.1
363.19641	5661.0
363.23135	8179.6
363.26804	7092.9
365.17429	4066.5
365.24673	8220.9
367.18933	17663.1
369.20462	5193.1
371.18326	8933.2
371.20132	9038.6
371.23804	35207.5
372.2413	6395.7
373.19922	48022.7
373.25214	32987.2
374.2038	5025.8
374.25519	3886.6
375.19641	6093.2
375.23233	54089.8
375.26859	8117.5
376.23502	9299.1
377.24719	8195.7
379.18982	6826.4
381.22443	18534.2
381.24146	4600.3
385.19983	6671.0
385.23688	4904.5
387.2168	12179.1
389.21075	14316.6
389.24835	25668.9
391.20987	37426.0
391.26245	19493.1
393.20502	7961.8
393.24182	22156.7
393.27979	6052.9
395.22095	7651.1
395.25778	7032.0
399.23511	102231.1
400.23596	9291.7
405.22513	7689.6
407.2215	34486.9
407.258	13930.3
408.2244	7344.9
409.21988	6360.6
409.27399	5835.2
411.21542	10069.8
411.25098	4296.0
413.23184	15027.3
415.22586	5974.9
416.2316	5989.5
417.22324	27190.3
417.24182	118608.4
418.24982	25057.5
419.25827	6056.9
421.23773	11379.0
421.26746	3479.1
423.21658	5441.8
423.25186	5168.0
425.23151	44118.7
425.26929	3995.8
426.23438	9632.2
429.22534	4952.9
431.21909	5687.6
433.23853	16101.3
434.24496	4884.6
435.25568	141724.0
436.25906	22827.2
437.26828	4876.0
438.2395	9951.8
439.24805	8676.6
441.22833	4126.1
441.26132	5997.0
443.24139	41958.1
444.24561	9965.4
445.23761	7534.4
446.24179	5030.2
447.25317	6399.8
447.34619	9384.9
449.23111	4898.0
451.24805	26324.7
452.25137	6715.5
453.26318	92412.2
453.29483	5636.0
454.26694	16636.8
455.24213	7086.0
456.24908	9829.8
457.31155	7571.8
459.25537	4063.0
459.2886	4154.4
459.32669	5491.0
461.25256	8774.7
463.24976	19413.3
464.25305	9537.7
465.26175	9178.2
469.25882	17810.5
471.27307	14492.0
475.28525	7356.0
475.32047	7705.8
481.25809	26747.0
482.26263	5909.8
483.28952	30797.5
484.29346	6531.6
485.3049	11153.0
489.29813	5894.3
493.297	7728.9
493.3295	4092.3
495.30814	4293.5
499.26907	5658.7
501.29956	141465.2
502.3031	23728.8
503.31476	45657.4
504.319	7891.7
511.30652	4157.4
518.2973	4230.5
519.31	603129.6
520.31366	116120.9
521.32532	49882.4
522.32861	9387.7
535.30511	4734.7
536.30853	3919.2
537.32056	583638.1
538.32397	128307.5
539.33582	89828.9
540.3396	20931.2
555.3313	501203.8
556.33496	107731.9
557.34723	45610.3
558.34979	14221.5
573.34149	41826.5
574.34515	7959.4
595.3418	4466.8
613.35254	5056.3
631.36206	8575.2
649.37244	22593.7
650.37415	7513.8
667.38269	20197.2
668.38556	4367.7
685.39459	34116.5
686.39655	13840.5
700.40863	6294.1
703.40405	9812.2
716.16565	3767.0
718.41541	7621.9
736.42633	5844.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZG
PEPMASS=890.488792
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 463.2198) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZG
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZG
SCANS=4377
ADDUCT=[M+H]+
EXACTMASS=889.481492218021
FORMULA=N/A
SPLASH=splash10-052v-0941000000-266d0d397b577cf0e23b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.97937	2365.2
101.05955	3553.3
102.05489	2494.7
104.07047	5967.7
105.03326	4766.0
105.06989	92790.5
106.0732	4327.7
107.0491	21837.0
107.08553	81113.8
108.08865	3927.1
109.06485	14342.0
109.1012	84368.2
109.10489	5259.5
110.10445	4521.3
111.04038	5134.8
111.04401	56382.6
111.08031	16651.5
111.11675	3536.4
113.02328	61956.0
113.09606	20260.7
115.03887	2995.3
115.05425	12787.1
117.06989	69028.0
117.07406	4568.8
118.07307	2171.7
119.04893	4274.3
119.08553	97485.7
120.08887	3602.6
121.06478	18039.5
121.10114	71627.2
122.10458	3301.9
123.04401	19403.9
123.08035	35345.1
123.11682	31459.9
124.08366	2616.6
125.02334	8653.3
125.05973	49731.3
125.09607	26197.3
127.07535	6773.9
127.11174	7821.8
127.37762	2530.9
128.06206	11584.8
128.07057	10734.3
129.05467	27399.3
129.06984	108279.1
130.07318	5058.6
131.0491	8894.1
131.08554	92181.4
132.08893	5973.2
133.06479	34899.7
133.10117	83331.0
134.10432	5522.1
135.04402	3607.0
135.08029	12816.1
135.11679	55704.8
136.11993	2824.3
137.02335	8787.6
137.05966	8157.2
137.0961	10174.0
137.13248	10477.1
139.03896	288795.1
139.07529	8478.6
139.11183	10056.6
139.86755	2397.8
140.04221	8746.5
141.0547	3675.0
141.06995	35013.7
141.09134	11647.0
141.09599	2287.1
141.12778	2287.6
141.2872	3035.6
143.07037	28282.0
143.08031	4763.1
143.08553	62776.6
144.08873	4678.2
145.06476	22020.3
145.1012	95834.4
146.08119	63401.3
146.10426	5877.0
147.04378	3736.9
147.0804	84633.8
147.11682	66473.5
148.08389	5859.6
148.12018	4138.2
149.05983	20618.6
149.09616	26539.2
149.13246	28757.4
151.03903	4488.9
151.07533	23754.3
151.11183	28450.3
153.05466	4431.4
153.06985	10924.5
154.07771	4538.5
155.03392	11334.6
155.08556	48325.9
157.06499	15094.6
157.10132	63660.4
158.10461	5668.4
159.08058	18783.7
159.11697	72755.6
160.08348	4235.2
161.05988	5958.1
161.08066	2981.8
161.09607	18955.1
161.1326	49418.0
162.09929	2779.2
162.13585	6834.0
163.07559	17691.9
163.11226	3736.2
163.14815	19561.4
164.09239	2711.0
164.15163	3075.5
165.05455	10091.2
165.0699	9263.3
165.09111	77760.7
165.12724	6063.1
166.07846	4399.3
167.07048	11925.4
167.08572	39231.1
169.06471	4122.8
169.08592	13466.2
169.10129	56341.6
171.08044	22688.6
171.11691	57985.4
172.12027	3407.8
173.04468	3152.5
173.0598	7509.6
173.09618	18231.3
173.13251	49620.5
175.07533	46846.8
175.11201	11882.3
175.14813	35182.8
177.05455	7722.5
177.09093	16547.4
177.12756	7836.9
177.16388	8154.8
178.07762	3438.1
179.07022	4460.1
179.08546	24202.4
181.08644	2409.1
181.10118	59504.7
181.10931	3488.3
183.06512	7795.7
183.08063	14410.3
183.10176	3549.6
183.11682	49890.8
185.05978	3638.0
185.09605	25814.3
185.13249	40273.4
186.13551	3543.7
187.07529	14024.5
187.11145	9723.9
187.1481	28118.7
188.15157	3306.0
189.09099	48833.4
189.1272	6530.1
189.16388	14979.1
190.09433	4752.1
191.07072	15352.6
191.08536	12127.4
191.10686	8587.1
191.14279	6791.8
193.08595	220308.1
193.09966	30173.4
193.15851	2682.2
194.08942	12462.9
195.06499	4341.8
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195.1019	2998.6
195.11671	42356.9
196.11975	4790.4
197.08112	5954.8
197.0961	25719.9
197.13235	49085.0
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199.11145	18674.9
199.1481	28006.8
201.09077	16257.9
201.1272	7518.5
201.16374	21516.9
203.06966	2765.0
203.08539	4201.0
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203.14305	5775.4
203.17921	2685.4
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205.1011	21403.1
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207.11679	39092.2
209.0809	26099.2
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211.07527	7013.8
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212.09993	6598.5
213.09102	16222.2
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215.1795	15091.1
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217.10147	10351.5
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217.15854	3338.5
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219.1169	29064.1
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221.0809	16450.6
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222.13628	3752.1
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224.15097	2563.7
225.09152	11412.6
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225.16376	18123.9
227.1068	16889.6
227.14299	6431.2
227.17938	15178.4
229.08655	6110.4
229.10707	45417.9
229.12233	7235.0
229.15807	3207.3
229.1951	5094.1
230.10953	6299.4
231.10164	7550.9
231.11687	22272.9
231.17421	4786.7
233.09598	9152.2
233.11792	5993.4
233.13266	25893.8
235.09653	83999.1
235.11128	11198.2
235.13234	2277.0
235.13716	2854.6
235.14828	19693.2
236.09967	6020.3
237.09106	7108.6
237.11238	7695.5
237.12752	17124.0
237.1633	13918.9
239.10652	19162.7
239.1431	11567.9
239.17947	15743.6
241.12224	18916.2
241.19498	12942.0
242.12569	3294.9
243.10135	5597.6
243.11694	6960.1
243.13814	7490.1
245.09685	4345.9
245.11731	11842.4
245.13249	20030.0
247.09598	2838.9
247.11172	6231.7
247.14799	20500.3
249.12755	27038.5
249.16389	14699.6
251.10646	19070.7
251.12888	4479.1
251.14299	18700.6
251.1796	11588.8
253.10707	22247.9
253.12228	24202.7
253.15866	8171.1
253.19499	8947.4
255.10217	5535.3
255.11574	5811.3
255.13736	12644.6
255.17323	5219.3
257.11737	9397.0
257.13239	15419.3
258.1395	3367.5
259.09717	2929.3
259.11133	4448.5
259.13467	4621.4
259.14801	19041.7
259.20578	8535.3
261.11197	18940.4
261.12741	12065.2
261.15024	3664.2
261.16339	16082.1
263.10641	8604.1
263.12827	5940.2
263.14304	16036.9
263.17941	12174.6
265.12207	14149.9
265.15884	8435.2
265.19482	7765.4
267.10156	10586.4
267.13773	19599.1
267.17374	4959.2
267.21097	4253.5
269.11765	7911.1
269.13205	3236.6
269.15369	9423.9
269.19031	4215.4
271.11859	5628.5
271.13281	13821.2
271.14819	9897.5
273.11334	2788.7
273.12735	7687.3
273.16321	12472.9
274.16959	2929.1
275.10663	4105.3
275.12747	8638.4
275.14301	12889.1
275.17932	10248.6
277.12204	11713.2
277.14404	4328.7
277.15866	10895.7
277.19543	8477.3
279.12262	13010.6
279.13818	13030.8
279.17422	4010.6
279.21057	2897.2
281.11722	10354.2
281.13181	2477.0
281.13858	2437.4
281.15384	6511.8
281.19003	4482.3
281.22574	3415.7
283.13275	9138.0
283.14835	8298.2
283.16864	4176.4
283.20517	4963.0
285.11182	7225.4
285.12692	4820.9
285.14819	7351.7
285.16367	10113.2
287.10733	2106.0
287.11102	2672.6
287.12766	24373.8
287.14297	7836.8
287.16446	2891.2
287.17889	12227.4
289.12198	7033.5
289.14316	6485.0
289.15869	9769.6
289.19476	11275.7
290.14609	2577.9
291.13815	17063.2
291.17435	13430.9
291.21036	7637.4
292.14145	2466.3
293.11728	8051.0
293.13742	3763.9
293.15369	11116.2
293.18991	6753.6
295.13284	12698.9
295.14822	2433.0
295.16907	5709.3
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297.12689	5125.3
297.14795	9031.2
299.12738	7219.5
299.14316	7574.1
299.16232	3848.8
299.17926	7191.7
301.12277	3736.7
301.14322	10012.2
301.15869	7892.5
301.19501	6462.4
302.19849	3252.4
303.12277	4002.8
303.13797	9654.9
303.17426	13543.2
303.21103	3283.7
305.13788	22451.3
305.15427	9093.2
305.19012	5745.0
307.13281	7926.5
307.16904	5745.6
307.20593	6582.5
309.13333	3168.3
309.14783	11790.1
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309.18448	6002.5
311.12769	6152.5
311.16367	5843.4
311.17981	6258.9
313.14325	8503.1
313.1593	4261.2
313.17963	2775.7
315.12256	4135.1
315.13974	3280.6
315.15872	5973.9
315.17468	7326.3
315.21082	8831.4
317.12186	3162.9
317.13733	14434.3
317.15372	10309.2
317.19055	12728.1
317.22668	6626.0
319.1326	5328.3
319.16928	8799.6
319.20578	8742.0
321.14856	7608.5
321.16556	2745.5
321.18451	5990.8
321.22116	2769.7
323.1488	41727.7
323.16525	5869.7
324.15158	4060.7
325.14276	5332.4
325.15982	3798.3
325.19504	3448.3
327.14157	3292.0
327.15863	15232.3
327.17517	5828.5
327.21014	5618.0
329.15427	5803.1
329.18985	7260.5
331.11673	16080.7
331.1347	4073.7
331.16913	10997.6
331.2056	6040.6
332.12067	2984.2
333.14883	5789.5
333.22025	5008.3
335.16412	7893.1
335.20172	3544.8
335.23672	4727.7
337.14276	4785.4
337.16183	3773.4
337.18021	5613.6
339.1221	3838.3
339.1582	5670.2
341.17319	5704.1
341.19156	3685.8
341.22571	5270.6
343.17111	3855.4
343.20517	7330.2
345.18549	6306.1
347.16434	5400.7
347.2005	9124.2
349.12744	39891.2
349.14362	4229.7
349.17957	9183.4
349.21521	3075.9
350.13095	4260.5
351.15979	4138.6
351.19333	2939.4
351.2327	2658.5
353.1745	3972.9
355.17026	5524.3
355.20697	4723.5
357.13196	3086.8
357.18701	3831.3
357.22153	4858.2
357.2572	3473.5
359.20129	5558.0
359.23654	7742.8
361.21622	5975.1
361.25247	5628.6
363.19666	4370.8
363.23209	2864.9
364.14075	3187.6
365.17419	5583.1
367.13821	66043.5
367.18973	4505.8
368.1424	6964.0
369.1684	3700.6
369.22198	6235.7
371.20053	7643.2
373.18008	6493.8
373.25223	4903.6
375.2684	3853.9
377.21146	8483.8
377.24792	9865.5
377.28378	4236.5
379.1532	4680.0
379.18985	6460.0
379.22565	3791.0
381.25555	2753.5
383.23883	4142.3
385.16412	5506.2
385.25262	7596.2
387.23114	10460.0
389.17529	4326.2
389.21078	7327.7
391.15381	2917.9
391.18988	7430.6
393.20602	3275.1
393.27966	5000.1
395.19943	3701.5
395.23712	3702.4
397.16339	3721.9
397.25217	2874.9
399.23141	2865.0
399.26874	6312.2
401.24753	5162.3
401.28262	4526.4
402.25143	3614.0
403.26273	8993.9
404.26447	3804.0
405.16931	4115.4
405.24103	4522.7
407.22021	12467.8
409.16498	5306.5
409.20111	5648.9
415.17441	5028.8
415.2648	3263.4
417.16806	3401.6
417.27792	2719.4
417.46014	2520.5
419.22083	3722.0
419.25735	7763.3
421.27448	3888.9
425.2334	8601.2
425.28552	2983.4
426.23688	3606.8
427.17429	7099.3
427.26196	10090.8
433.186	9721.4
433.23535	2710.9
437.2702	4028.2
443.25803	3224.4
445.18533	9247.5
445.27328	12575.2
446.27576	5777.2
447.3476	4999.4
449.26935	4206.2
453.19019	3155.4
453.24118	4292.1
459.25323	4217.6
461.26718	3145.3
463.19495	3752.4
463.28247	26488.5
464.2865	5054.4
471.25281	4295.5
479.28107	3618.2
481.29446	12077.3
483.28903	3518.3
483.32523	5479.6
489.26337	5032.3
501.22562	4283.2
501.29977	6022.7
501.33405	3001.4
507.27383	6306.0
507.54437	2877.6
509.26935	3288.2
509.30478	6337.6
510.63727	3143.9
519.31104	5401.4
527.31567	17419.1
528.31921	3226.6
535.3396	4477.1
537.2464	7105.3
543.34955	3481.4
545.3233	11682.9
546.3288	3345.9
549.33514	4626.7
555.25812	5662.7
563.27368	3306.6
563.33685	11424.7
564.33911	3132.8
581.28864	5396.4
585.35828	3411.7
586.35651	3359.8
599.29797	7009.0
603.36926	24150.7
604.37085	7710.9
605.30927	4190.9
611.37085	6704.4
617.31049	7533.8
619.34119	5805.1
621.37842	18872.9
622.38147	9858.0
629.38348	9905.8
630.38867	3377.8
635.32031	7206.9
637.35138	15751.9
638.35333	3451.0
647.39569	6387.6
648.39655	3714.1
653.33417	3291.1
655.3631	28617.6
656.36517	9221.8
665.40656	3941.4
673.37427	41961.0
674.37793	12005.1
683.41632	4334.7
691.38385	34501.2
692.38586	14789.6
709.39447	15905.7
710.39465	6693.5
727.40314	22928.1
728.40784	8684.3
810.47205	2902.4
854.46405	3416.8
872.47638	3308.2
890.48773	15209.9
891.49432	6344.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZH
PEPMASS=899.484087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 472.2151) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZH
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZH
SCANS=4378
ADDUCT=[M+H]+
EXACTMASS=898.476787238976
FORMULA=N/A
SPLASH=splash10-066r-0984250000-d78b5b9a1d01913ae792
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.0595	3359.2
103.05409	6920.1
104.07027	5040.6
105.03334	5781.1
105.06984	251494.4
106.07321	25190.9
107.04903	27059.0
107.08545	174323.1
108.08872	15632.9
109.06467	31530.9
109.10111	50504.9
111.04398	119531.7
111.04791	4878.7
111.08046	16145.9
111.32549	2969.0
112.04729	8746.6
113.05965	78254.4
113.09605	21725.1
114.06299	6952.6
115.03886	11170.1
115.05408	14440.8
117.06979	107775.5
118.07306	9448.0
118.78025	2983.6
119.04892	8384.3
119.08547	110854.6
120.08885	9885.8
121.02821	5092.1
121.06469	52300.1
121.10106	58732.1
122.10435	6367.7
123.04382	15803.7
123.08031	25362.1
123.11671	26089.6
125.02302	4825.6
125.05962	156325.7
125.0642	7508.4
125.09599	16739.1
126.06281	14925.1
127.0389	6649.2
127.07522	4801.3
128.06189	6965.3
128.07047	11255.8
129.05449	302171.2
129.06979	69131.2
130.05782	14727.5
130.07309	7675.5
131.04881	5356.8
131.07016	35325.7
131.08542	147497.6
132.08887	18727.1
133.06462	36835.5
133.10106	321439.9
134.07242	15105.8
134.10434	40992.6
135.04373	3547.0
135.08035	37113.9
135.11674	43050.4
136.08356	3621.8
136.12009	4114.8
137.05957	42528.3
137.09596	13585.4
137.13231	4597.0
139.0388	72799.6
139.07513	33709.6
139.11172	9759.8
139.29428	2782.9
140.04224	5777.1
141.0545	46043.0
141.06964	35734.8
141.09071	3775.6
143.07018	225799.5
143.0854	95089.9
144.07364	19130.0
144.08865	10568.4
145.04956	23562.3
145.06477	27232.6
145.10104	124008.0
146.08104	92797.9
146.10443	14576.3
147.04395	8531.8
147.08003	37487.2
147.11667	57036.7
148.08356	6757.6
148.12006	6726.4
149.0596	24122.4
149.09622	20614.5
149.13229	16551.7
150.0631	3378.0
150.09953	4228.3
151.07547	15006.1
151.11156	37080.7
152.11523	3679.4
153.05443	7089.0
153.06969	7263.8
153.09077	9387.1
155.07018	118566.7
155.08533	82897.6
156.07385	5474.5
156.08852	6281.1
156.0941	3965.4
157.06493	18089.2
157.08578	23666.3
157.10114	77117.6
158.08916	3161.6
158.10448	8659.1
159.06512	65597.8
159.08032	27746.1
159.11671	82554.3
160.12016	8639.8
161.05969	13186.7
161.09598	29997.5
161.13239	37186.5
162.09927	5188.6
162.13557	7583.1
163.07523	47207.3
163.11165	14524.5
163.14803	6589.5
164.07858	5263.9
164.09169	24009.9
165.05449	53015.0
165.07021	3005.4
165.09097	11994.0
167.07019	33627.8
167.08519	33800.5
168.07344	5146.1
168.08792	3319.1
169.06497	6005.5
169.08563	8421.8
169.10107	113363.4
170.10445	15794.8
171.06543	5286.8
171.08043	19924.6
171.11668	160364.6
172.08321	4548.9
172.12006	17696.7
173.05962	12846.5
173.08043	8212.9
173.09596	34009.4
173.13242	88821.0
174.09915	6690.1
174.13557	7234.6
175.07513	34203.7
175.11156	22394.9
175.14796	22928.5
176.07907	3767.7
177.09099	20944.3
177.12715	8419.3
178.07729	3846.7
179.07005	31912.6
179.08542	23729.4
179.10638	8343.2
180.07399	5352.8
181.04901	6817.4
181.0645	3525.4
181.07846	6119.1
181.0858	72639.7
181.10117	59664.3
181.12219	6770.8
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501.29938	94752.6
502.30255	32053.6
503.2785	18876.3
503.31168	6258.6
504.28204	5242.7
505.2951	12094.6
506.29703	7359.5
507.27396	7060.1
507.31	27670.9
508.31332	7471.5
511.23233	4772.2
513.26422	26297.2
514.26581	4867.3
515.27869	27805.5
516.28381	14924.4
517.29321	11102.4
519.31012	418757.3
520.31348	132530.0
521.28534	5082.7
521.32013	13828.7
523.30487	7065.8
525.32117	13465.0
526.32422	7455.7
529.24286	3971.4
531.27393	81451.4
532.276	27498.3
533.2887	67377.9
534.29169	39324.5
535.30408	27972.0
537.32068	441695.2
538.3244	127737.5
538.36682	5380.9
539.33221	23901.1
549.28412	263302.7
550.28778	92056.1
551.29938	112228.6
552.30341	65407.7
553.31403	20225.5
555.3313	444261.4
556.3349	142542.2
556.37787	7226.1
557.3421	16725.6
559.27026	3823.6
567.2951	247967.9
568.29816	80610.9
569.30939	90162.3
570.31366	49267.7
571.32141	14026.1
572.32745	3933.9
573.34186	77883.4
574.34479	22869.7
585.30548	183982.7
586.26666	5809.2
586.30908	59821.7
587.31854	41453.4
588.31897	14539.1
589.33105	5830.1
603.31592	144330.0
604.31891	51747.1
613.3551	5101.1
631.36353	4729.7
643.32721	3606.1
645.33984	3534.0
648.50702	3474.5
649.37329	17304.3
650.37805	6515.6
656.3819	3832.9
667.383	12834.6
668.38336	5188.8
670.39264	4530.7
671.39789	5302.8
679.34772	8339.9
681.36133	6236.2
685.39276	28139.1
686.3988	7801.5
688.40479	12380.0
689.40717	21108.1
697.35815	8756.7
703.4046	7695.6
704.40955	9091.0
715.36139	4640.9
716.38458	4612.7
718.41461	4107.5
732.39435	9348.7
733.3913	10407.0
734.38721	3752.4
750.4043	22152.4
751.40698	18191.5
818.46576	10824.8
819.46777	15721.6
876.44012	3250.9
880.4707	24480.6
881.47107	28625.1
882.47437	6522.9
896.45947	6831.7
897.4632	6059.5
899.48438	3232.2
958.35864	3717.7
1000.03003	3453.0
1648.34058	3835.6
1668.2666	4120.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZI
PEPMASS=908.499264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 481.2303) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZI
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZI
SCANS=4379
ADDUCT=[M+H]+
EXACTMASS=907.491963928437
FORMULA=N/A
SPLASH=splash10-052p-0952000000-108d56dd071d11496937
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05947	4419.5
102.37357	3133.3
103.05421	11316.3
105.03349	7093.0
105.06995	171087.0
106.07333	7920.6
107.04919	47435.8
107.08559	133770.2
108.08899	6254.1
109.02836	3858.5
109.06482	17090.4
109.10125	164083.0
110.10466	7970.8
111.04413	77735.8
111.0804	28347.7
111.1168	3591.5
112.59161	2930.2
113.02333	106029.6
113.05993	3804.9
113.09613	39994.9
114.85516	3228.7
115.0543	16860.6
117.06992	143886.3
118.07315	7245.0
119.08562	174164.3
120.08898	10159.8
121.02833	3302.3
121.0648	34568.3
121.10122	112337.3
122.10448	6947.3
123.04418	32620.0
123.08046	89997.9
123.11686	53745.8
125.0233	5400.3
125.05978	65394.7
125.09615	73848.3
126.09915	3966.0
127.07533	6332.9
127.11176	14017.0
128.06184	24159.7
128.07042	3285.2
129.05464	46989.4
129.06987	173528.3
130.07332	5385.6
130.0777	7245.2
131.03386	5899.0
131.04916	18532.1
131.08559	172997.8
132.08914	16309.7
133.0648	78240.2
133.06976	4275.4
133.10121	140765.6
134.06812	6210.0
134.10478	9323.0
135.04391	9106.6
135.08041	19690.6
135.11685	105576.1
136.12015	8163.5
137.02325	14683.6
137.05975	18239.8
137.09598	23848.7
137.1326	22521.3
139.03899	389505.6
139.07536	12295.1
139.11179	25438.2
140.04237	12320.1
141.05464	10032.0
141.06984	56408.3
141.09087	24804.2
142.07286	4112.0
142.07784	7310.8
143.07034	49603.1
143.08559	119899.4
144.08875	8714.5
145.06493	25674.5
145.10123	169832.6
146.08115	48683.3
146.10451	9564.4
147.04399	10912.0
147.08047	160139.4
147.11685	95074.6
148.08372	6749.0
148.12004	5596.1
149.05975	39168.8
149.09619	42911.1
149.13258	63296.0
151.03902	10382.7
151.07541	48005.2
151.11186	106572.0
151.14838	5552.3
152.11519	10693.7
153.05495	11478.5
153.06989	21467.1
153.09123	3334.1
153.12743	6297.9
154.07759	6076.1
155.03381	13847.2
155.08556	114155.2
155.09192	5564.4
156.09378	5065.1
157.06476	21248.9
157.09474	5621.9
157.10133	118823.0
158.10422	5786.6
159.08051	30434.4
159.11694	113384.6
160.12019	9911.8
161.05989	14737.4
161.08107	4169.4
161.09622	34039.2
161.13254	98938.8
162.13657	5464.9
163.07556	32275.6
163.11168	16749.3
163.14822	35924.6
164.1517	4020.2
165.05479	14902.6
165.07007	13395.0
165.09114	155093.0
165.12749	11762.7
166.07767	5723.0
166.09435	10098.5
167.07027	40275.0
167.08556	67468.3
167.10661	10687.4
168.07385	4567.0
168.08823	4230.2
169.0495	3644.1
169.06464	11773.1
169.08598	72130.8
169.1013	116393.1
170.10431	6342.2
171.08058	42492.8
171.11691	115260.1
172.08417	6608.0
172.12029	6402.4
173.04459	6102.7
173.05966	19565.2
173.09621	36409.3
173.11708	3353.9
173.13255	84696.3
173.13956	6834.7
174.09895	3502.0
174.13586	7283.7
175.07545	70857.4
175.1118	15928.5
175.14827	63247.0
176.07884	4404.5
176.15155	3729.5
177.05492	7496.0
177.09113	21844.8
177.12762	11769.7
177.1638	9626.6
179.07051	15637.4
179.08554	41150.8
179.14317	8571.2
180.09422	4865.6
181.065	7951.0
181.08603	7478.9
181.10126	95756.1
182.10484	6095.2
183.06531	14160.1
183.08044	26523.3
183.10263	6191.8
183.10904	6554.6
183.11694	105710.7
184.11932	6528.6
185.05969	5880.0
185.08125	8096.5
185.09622	36720.2
185.13248	86082.1
186.13536	8074.6
187.07561	29330.0
187.11179	27122.6
187.14818	60725.0
189.09103	74082.1
189.12746	13937.2
189.16399	30139.4
190.09418	7087.7
191.07019	29593.7
191.08548	11544.1
191.10651	24049.4
191.14291	14236.2
192.0735	3705.3
193.08598	448707.7
193.101	45461.6
193.1588	7763.0
194.08951	19856.6
194.53964	3388.3
195.06531	10288.1
195.08044	22841.0
195.10269	3859.1
195.11684	82764.2
195.12515	6375.1
196.12013	11292.7
196.59813	3785.4
197.08124	15342.6
197.0961	38484.8
197.13249	71273.6
198.13617	4785.3
199.07506	24275.2
199.11171	37863.1
199.14822	76563.4
200.15132	9018.5
201.0546	3769.1
201.09103	29788.3
201.12733	18676.4
201.16354	34289.5
203.07042	5357.1
203.08536	11271.2
203.10657	12075.8
203.14308	13132.0
203.17938	10684.5
204.09341	5978.5
205.08644	27708.5
205.10115	39030.5
205.1588	11767.1
206.08939	5594.8
207.08038	12820.9
207.10207	29946.9
207.11699	71317.4
208.12012	6308.1
209.08109	60479.0
209.09602	26123.1
209.11714	12696.4
209.13255	66382.9
210.08417	6929.1
210.10042	4023.5
210.13554	5847.5
211.07552	14076.8
211.09659	206532.3
211.11137	35519.9
211.14813	57474.8
212.10014	9375.5
212.15169	6779.7
213.09094	29241.4
213.12738	30141.1
213.16382	58955.7
214.13071	4550.9
215.09232	4529.1
215.1069	27461.8
215.14314	15462.6
215.17973	26913.7
217.08621	43387.2
217.10181	15543.6
217.1227	13872.3
217.15895	9509.1
218.0887	4461.3
219.10164	26258.2
219.11696	42322.5
221.08087	27825.4
221.09636	17079.4
221.13278	58772.7
222.13716	3807.6
223.07544	6293.5
223.09669	7655.6
223.11182	40841.0
223.14832	51061.5
224.11444	4217.8
224.15186	3571.8
225.09119	30433.3
225.11243	6625.6
225.12752	40813.9
225.16388	43471.2
226.16743	4244.8
227.09206	19014.7
227.10654	30043.9
227.1432	23543.4
227.17973	31646.7
229.10721	119373.5
229.12231	18230.2
229.15891	9409.8
229.19495	8814.1
230.1104	11595.7
231.10201	20499.9
231.11697	31767.2
231.13783	3736.6
231.17427	9315.8
232.10558	3431.2
232.12389	4654.8
233.08081	10584.3
233.09619	10882.4
233.11768	19425.2
233.13257	40206.4
233.18965	3471.0
234.13657	5555.5
234.85393	3706.9
235.09663	121926.4
235.11151	22342.3
235.13354	11132.3
235.14832	44108.6
236.10054	5894.5
236.15297	6663.4
237.09123	15110.7
237.11497	6623.3
237.12762	34144.2
237.164	38614.8
238.13158	5173.9
238.16765	3734.1
239.10672	37922.8
239.14287	22956.0
239.17963	35735.2
240.11034	3913.7
240.18567	4244.3
241.08572	7003.5
241.12245	33892.1
241.15839	11259.3
241.19501	20879.0
242.1985	4978.4
243.10178	26556.9
243.11716	9837.1
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245.09676	5009.4
245.11745	13728.0
245.13269	35963.2
245.1899	5936.1
246.13747	5229.1
247.09761	5953.5
247.11162	19689.5
247.14844	47631.1
248.15239	4332.5
249.09067	5881.8
249.11259	12181.7
249.12744	39123.1
249.15251	4996.3
249.16377	28567.5
251.09291	6465.1
251.10689	26826.7
251.12805	11541.9
251.14316	31299.9
251.17972	25770.0
253.10735	35231.9
253.12257	39828.9
253.15941	15588.9
253.1953	30323.7
254.12579	4118.8
255.10265	7473.5
255.11778	3781.3
255.13724	19245.2
255.17445	10784.7
257.11728	26967.7
257.13251	15957.2
257.15344	5343.2
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258.13684	4633.4
259.09653	22071.5
259.11166	10466.9
259.134	6220.3
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259.20627	5878.3
260.10031	5013.6
261.1123	79015.4
261.12759	16906.9
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262.11603	8960.7
262.16742	4314.3
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263.17944	24370.9
264.18256	5169.5
265.12198	30488.2
265.15869	25014.4
265.19507	27650.6
267.10126	8784.1
267.12375	3910.4
267.13757	30220.3
267.17471	11212.2
267.21097	12797.0
269.11731	21818.0
269.13153	8163.7
269.15344	7967.5
269.19034	11828.1
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271.20569	12534.2
273.11264	5999.8
273.12793	14495.5
273.14978	5453.4
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275.10718	8268.8
275.12775	15781.0
275.14328	17201.6
275.1795	23252.0
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276.18369	6502.4
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277.19537	15217.5
278.11063	9846.8
279.12286	116691.3
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279.17407	17349.4
279.21127	11015.8
280.12625	11331.8
280.14148	4120.1
280.17807	4567.7
281.10275	3605.5
281.11746	14241.2
281.14026	3595.2
281.15332	20114.8
281.19012	13172.8
283.0975	4040.7
283.13284	18398.7
283.14853	8988.0
283.16882	7447.1
283.20645	9941.8
285.11282	16608.3
285.12704	5393.9
285.14816	14701.3
285.16354	14253.3
285.22086	3983.6
287.12793	33712.7
287.14307	15813.3
287.17941	12265.4
289.12259	12707.6
289.14346	10264.2
289.15891	23513.7
289.19504	22567.0
290.16324	3867.6
291.13818	32209.4
291.17429	16254.5
291.21088	20790.9
292.18121	3992.0
293.1174	5360.7
293.13858	8611.6
293.1539	19696.1
293.1897	10781.7
293.2262	8610.4
295.09485	4025.2
295.11734	8072.0
295.133	22419.2
295.14838	6099.9
295.16946	8781.6
295.20502	9612.7
296.12115	8037.0
296.17468	3221.2
297.11322	5179.8
297.13287	30117.1
297.14899	14712.4
297.16309	6773.6
297.18475	3871.2
297.22137	4990.2
299.12778	9452.1
299.14362	7971.1
299.16373	6445.1
299.17969	13182.1
301.10727	19808.3
301.12225	6392.9
301.14346	7871.3
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301.19559	12037.6
302.11053	10561.5
303.12271	38037.8
303.13834	17326.1
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305.15424	22251.5
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307.13235	19062.8
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307.20599	10149.0
307.24179	6761.7
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309.18402	15939.5
309.22131	15299.6
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311.18024	8457.8
311.20047	5085.8
311.23712	7052.1
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313.12527	6793.9
313.14319	12084.2
313.15927	7082.8
313.19495	8097.5
315.13892	13509.3
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315.17429	10777.3
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317.11752	4544.1
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320.12091	7564.6
321.13297	16488.5
321.14954	15583.1
321.18469	20204.1
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323.14893	55060.8
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325.14352	10626.5
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331.13501	5396.3
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333.14859	15186.7
333.18539	19659.3
333.22168	14090.1
335.16479	10389.3
335.2005	9638.7
335.23743	13686.4
336.2403	5084.4
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337.17957	9186.5
337.19742	4083.5
337.21609	7785.8
337.25278	6591.7
339.15942	13541.9
339.19412	7405.2
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341.19193	5821.6
341.22556	5707.1
343.17044	7964.4
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344.17603	4224.0
345.14914	10150.5
345.16727	4799.7
345.18665	15365.1
345.2218	10832.6
347.16547	13309.6
347.20059	17849.9
349.12677	40976.9
349.14514	9243.1
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349.25259	5636.6
351.15979	10424.9
351.23099	4202.6
353.17462	10995.1
353.19254	7644.8
353.24719	26346.2
355.13788	10830.1
355.17154	5777.6
355.20636	4753.6
357.18576	9057.7
357.25681	7926.1
359.16495	7138.5
359.20029	13621.8
359.23688	17237.8
359.2738	4916.5
361.14368	7644.3
361.18149	4959.3
361.21613	14873.9
361.25226	24064.7
363.16013	8866.7
363.1951	5206.5
365.17499	7778.7
365.21078	4388.9
367.13831	88297.9
367.18973	7887.5
368.14142	6123.6
369.22168	9116.8
371.2016	12015.9
371.23688	4311.2
373.18057	13228.7
373.21616	9665.4
373.25266	10614.7
375.19556	7887.8
375.23181	5839.5
375.26904	16186.6
377.21039	9347.1
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378.25079	9450.2
379.15359	10649.0
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379.26395	7557.4
385.1636	9481.4
385.21683	6930.2
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386.2562	3774.6
387.15915	5984.5
387.23215	26012.9
387.26871	4449.5
388.23575	7261.9
389.21252	22058.3
389.28235	4101.7
391.15387	5007.3
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395.22113	4457.2
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397.25342	7770.2
399.19714	4899.2
399.26917	6628.9
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545.3255	30690.6
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563.33759	16330.8
567.34973	7394.3
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571.30487	5162.4
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593.36609	5623.3
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603.36719	24439.5
604.37103	4987.8
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611.33179	7977.3
611.37659	15784.3
612.375	4672.7
617.31079	14995.8
619.34204	17405.3
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622.38055	8784.1
627.36847	8003.9
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635.32159	18555.3
637.35309	43752.6
638.35443	10547.6
647.39667	31493.4
653.33405	6188.6
654.34839	7434.8
655.36316	74609.3
656.36731	18410.5
665.40424	11919.0
672.36218	5554.9
673.37354	112906.3
674.37781	26539.8
690.37201	11388.0
691.38428	101243.3
692.38739	22861.7
709.39392	46637.7
710.396	16264.2
727.40497	37355.8
728.41107	8045.3
810.48199	6837.6
828.48639	13979.1
854.46332	6866.3
890.49146	13889.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZJ
PEPMASS=910.515098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 483.2461) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZJ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZJ
SCANS=4380
ADDUCT=[M+H]+
EXACTMASS=909.507797741756
FORMULA=N/A
SPLASH=splash10-000b-0951000000-0aff0c92bdcc809090a7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05421	2265.1
103.52604	2296.4
105.0336	3177.3
105.06993	43178.5
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107.04926	13449.5
107.08554	70021.5
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110.10437	2858.2
111.04409	8678.9
111.08048	12535.4
113.05957	5499.9
113.0961	17779.1
115.05407	6101.6
117.06985	37248.3
118.07323	2257.9
119.04943	2985.9
119.08554	43871.5
119.78844	2313.0
120.08877	3247.3
121.0287	3433.7
121.06469	10390.4
121.10126	31725.5
122.10448	4164.2
123.04421	7883.2
123.08042	18072.4
123.11675	18141.6
124.08363	3224.5
125.02343	9369.1
125.05967	10094.5
125.09612	41486.2
128.06216	4044.8
128.78078	1998.9
129.05481	5152.7
129.06992	36934.3
131.04919	5557.9
131.08557	73094.7
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133.10118	49980.0
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136.08383	3198.5
136.12013	5433.3
136.83566	2378.5
137.05984	4238.1
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137.13239	4254.1
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139.039	94711.0
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139.11179	7923.9
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176.0166	2141.8
177.09116	36369.9
177.12737	6712.7
178.07758	2883.9
179.0854	9285.0
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181.10123	29418.6
183.08047	8931.4
183.11693	31692.7
185.09636	7895.2
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186.13609	2506.0
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187.11195	10761.4
187.14821	9105.8
189.09071	4950.0
189.12706	3696.1
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191.08548	2915.4
191.10686	12677.8
191.14383	2694.6
193.08612	18030.1
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193.12227	13105.2
194.43138	2511.0
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195.116	35051.1
196.10498	10253.3
197.09598	9262.1
197.13249	24821.8
199.07555	4290.0
199.09665	2701.5
199.11153	13646.1
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201.09108	13677.0
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201.1636	9878.3
203.10672	9014.1
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205.1013	8575.4
207.10149	3235.7
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211.09665	6804.1
211.11183	11263.1
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211.14822	21247.9
213.09103	5860.4
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213.1636	13968.4
214.11565	5146.1
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215.17937	7890.0
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219.10191	20792.3
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225.12752	7549.4
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227.14319	6689.7
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229.12227	5113.4
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263.10699	5180.2
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675.38831	25151.5
676.3916	11185.0
693.401	13410.4
694.40222	2984.0
812.49304	4325.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZK
PEPMASS=922.514177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 495.2452) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZK
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZK
SCANS=4381
ADDUCT=[M+H]+
EXACTMASS=921.506877158231
FORMULA=N/A
SPLASH=splash10-0a4v-0941001000-e4b951d8d27a2b783954
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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165.1274	2905.8
166.09399	2271.5
167.07037	4597.5
167.08546	17039.0
169.086	8463.4
169.10132	24857.8
170.10451	2735.5
171.08029	4834.1
171.11702	20459.4
173.04459	2345.1
173.05988	2517.8
173.09615	11545.1
173.13239	22023.9
175.07539	22743.7
175.11195	3475.4
175.14833	19446.4
177.05467	4962.1
177.091	9617.3
177.16377	3127.8
179.07068	2846.5
179.08546	10308.5
179.10693	3476.2
181.08656	1951.3
181.10121	24781.4
183.06525	8982.7
183.08058	4932.8
183.10214	2625.9
183.11688	23514.6
185.09607	9056.3
185.13246	25183.9
186.96962	2179.6
187.07542	5655.5
187.11195	5902.8
187.14787	18628.8
189.09059	14865.3
189.12674	2894.3
189.1638	8536.9
191.07014	8945.2
191.08501	3084.1
191.1064	4035.9
191.14331	7190.5
191.79425	2173.9
193.086	101354.8
193.10005	15619.4
194.08914	6697.2
195.08029	5549.8
195.11681	17007.8
197.0807	2527.8
197.09607	10430.2
197.13268	13269.6
199.07536	4630.0
199.11163	10023.2
199.14816	16004.3
201.09088	9003.2
201.12764	4774.0
201.16385	7220.7
202.78877	2069.2
203.07106	3037.8
203.10623	2889.3
205.10129	9230.8
205.15944	2380.3
207.1015	9540.8
207.11674	22344.2
209.08072	9718.6
209.09605	7713.4
209.11749	2606.1
209.13255	20340.5
211.09659	49121.7
211.11201	8240.6
211.14789	10517.6
213.09094	6456.7
213.12749	6636.0
213.16415	10918.5
215.1069	6976.7
215.17934	6951.9
217.08585	12650.5
217.10104	3953.9
217.15941	2972.8
219.10144	5323.7
219.11713	13683.6
221.08089	4599.6
221.09608	5112.2
221.13264	17118.2
223.07544	2146.3
223.11185	8412.4
223.1483	13463.0
224.15147	3409.2
225.09125	4118.9
225.11287	3119.8
225.12732	7137.4
225.16364	6985.4
227.10686	4791.2
227.14278	3620.7
227.17953	7317.7
229.10768	23595.0
229.15932	4045.9
231.10164	3853.7
231.11697	8960.7
233.09579	3843.1
233.11707	2590.2
233.13257	12855.8
235.09656	34794.8
235.11128	6170.2
235.14807	13426.2
236.09981	2353.3
237.09091	5499.9
237.11185	6285.8
237.1274	9555.4
237.16365	10352.0
239.10677	10939.0
239.1431	8639.2
239.17984	6040.1
241.12247	7558.8
241.19463	5405.4
243.10226	4639.5
243.13849	2128.3
243.17381	3241.6
245.11758	3402.8
245.13271	8504.6
247.11151	5484.7
247.1478	10945.6
248.64456	2167.5
249.11414	2672.1
249.12733	11584.4
249.16394	9365.4
251.1068	7904.4
251.12827	3146.7
251.14261	8052.5
251.17978	6011.1
253.10725	10973.3
253.1225	14489.5
253.19609	5563.0
255.10199	4936.6
255.13718	2518.6
257.11832	4821.1
257.13242	4293.1
259.09756	2802.2
259.11169	4054.5
259.13348	3848.8
259.1481	10216.8
259.20544	5949.0
261.1123	11763.2
261.12656	4352.0
261.16412	5224.7
263.14297	5404.9
263.17941	4424.2
265.12225	5710.5
265.15836	3446.9
265.19559	4458.7
267.13797	6809.6
267.17413	4136.3
269.11786	6367.7
269.15308	3067.0
269.19119	3173.4
271.11841	4005.6
271.1326	8871.4
271.14764	5146.0
273.11313	2243.8
273.12671	3227.6
273.14917	3113.6
273.16357	7218.7
275.12854	4537.1
275.14276	7977.7
275.17944	6417.2
277.12244	5970.6
277.15881	5401.0
277.19452	4352.8
279.12274	10338.6
279.13806	9319.6
281.11731	7469.1
281.15396	4955.1
283.13312	5936.3
283.14749	3365.2
285.12729	2971.4
287.12781	11438.7
287.14285	4377.2
287.17899	5573.8
289.12186	5467.5
289.14371	4788.5
289.15894	6302.9
289.19495	5378.0
291.138	8000.0
291.17447	2829.1
291.21106	5291.9
292.18146	2337.9
293.15289	5623.9
293.18982	3622.4
295.13297	8488.0
295.16888	3252.4
297.13257	3897.7
297.14844	3289.3
297.16391	4018.2
299.14243	3603.2
299.18018	3927.0
301.14331	3644.0
301.15866	5919.8
301.19476	3106.2
303.12262	6563.6
303.13809	4324.8
303.17438	6335.0
303.21066	3280.0
305.12115	3096.7
305.13818	12556.7
305.15378	4981.4
305.19031	4608.3
307.13278	5401.9
307.16922	3521.0
309.14828	7578.7
309.16422	3681.6
311.12753	2745.4
313.14297	5327.7
313.19458	2633.3
315.14044	2274.8
315.15939	6096.8
315.21082	3532.5
317.13797	6540.9
317.15399	6373.9
317.18927	4622.1
317.22641	5028.4
319.13223	3701.0
319.16882	4784.2
319.20593	3703.4
321.14832	3709.0
321.18478	3662.7
322.21857	2367.5
323.14856	15821.1
323.16489	3819.5
325.25427	3105.4
327.15891	8704.3
329.15482	3785.6
329.19135	2396.1
329.22629	4932.5
331.1174	7788.2
331.1521	2824.0
331.16983	5233.0
333.14835	3478.9
333.18604	3140.0
335.16379	5495.2
335.19965	2982.2
341.15475	2911.4
341.17361	2914.9
341.22595	3416.2
343.16986	4363.4
345.18637	4027.8
345.22183	2533.9
347.20062	3297.2
347.23767	2335.5
349.12689	16699.4
349.1467	3178.3
349.18051	5042.7
349.2149	2988.9
353.17374	3075.8
354.58588	3003.9
357.2576	4359.3
359.16418	3173.2
359.20193	4992.1
361.14276	2894.0
361.18011	3717.9
361.21579	4963.0
361.25336	3458.7
363.19669	4028.6
365.21008	3852.7
367.13821	31019.8
368.14255	2992.2
375.26828	4394.5
377.24744	9097.1
379.15314	2892.5
379.18954	2611.8
383.18427	2639.7
387.19611	2422.0
387.23288	5076.7
387.26782	2676.0
389.21173	6364.1
391.15366	3009.4
391.18967	4024.5
393.20667	2775.1
397.16327	3439.3
401.24719	3205.9
403.26215	6717.4
405.16907	3645.1
407.1879	2576.0
407.22177	8194.9
409.1633	3816.6
409.20184	3460.6
413.21078	3446.4
415.17505	3769.0
417.16913	3006.3
417.27945	3304.7
419.25653	3550.1
419.29568	3756.9
425.22784	2629.0
425.25012	3418.9
427.17365	3281.9
427.26193	5949.0
431.22122	2552.3
431.25815	2693.7
433.18521	3169.9
445.18527	7829.9
445.27216	15417.6
446.27551	3815.7
453.24222	3486.8
463.28384	18051.8
464.28656	4633.8
471.25461	4417.0
477.26379	3072.2
481.29459	13626.0
482.29901	4667.4
483.32477	2692.0
489.26355	4185.5
499.32272	3550.2
501.33405	3194.3
505.24146	2944.3
509.30505	5454.1
519.23871	3087.9
527.31561	10349.0
536.34729	2436.2
537.25269	2883.4
545.32642	8166.3
561.27991	2576.2
563.33685	10965.2
585.3576	4518.9
593.36566	2961.5
599.29901	6471.2
603.36823	13400.9
604.37061	3160.3
605.31116	2760.1
609.35895	2828.2
611.37567	4298.9
617.30933	7412.6
619.34064	4537.1
621.37885	11178.4
622.37885	3270.5
629.38446	8375.3
635.32245	6738.8
637.3537	10492.6
644.87134	2442.9
647.39355	7477.3
655.36163	27263.4
656.36383	4589.8
673.37354	45261.9
674.37836	12255.7
691.38409	32955.9
692.39008	10884.7
709.39404	12551.3
727.40619	20371.4
728.40796	8944.3
890.48792	4788.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZL
PEPMASS=924.494097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 497.2251) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZL
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZL
SCANS=4382
ADDUCT=[M+H]+
EXACTMASS=923.486796972743
FORMULA=N/A
SPLASH=splash10-0ar0-0963001000-c1fcb3ae421b3fb9a28e
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05412	27837.2
105.03347	15779.8
105.06985	272702.4
106.07313	19538.5
107.04906	81196.2
107.08546	236814.6
109.02843	14320.5
109.0648	62227.9
109.10114	293570.9
110.10452	10774.9
111.04399	151160.0
111.08034	97009.1
113.02325	241748.2
113.05957	17975.1
113.09601	67696.0
114.02662	7073.5
115.03873	6008.9
115.05416	39567.8
117.0698	240433.4
119.04916	26390.5
119.08549	237865.6
120.0887	8150.8
121.02811	8348.7
121.06469	145160.5
121.1011	198812.3
122.10452	7625.3
122.39245	5857.6
123.04395	231284.5
123.08037	94854.5
123.11671	107951.7
124.04745	9268.7
125.0231	15101.2
125.05953	31292.6
125.09609	107017.6
127.03884	21512.5
127.07529	11212.3
127.11168	28844.1
128.0619	32748.3
129.05449	93015.1
129.06978	211869.4
130.0775	9791.9
131.04912	53397.3
131.08546	280648.4
132.08888	11797.4
133.06474	139441.1
133.10106	200457.2
134.10439	9725.9
135.04395	60794.7
135.08034	82330.0
135.1167	178451.8
136.12013	10211.3
137.02321	10885.7
137.05962	93494.8
137.09601	57021.1
137.13246	33902.7
138.09879	8794.1
139.03876	60223.9
139.07523	93591.0
139.11148	25847.5
141.05458	44249.0
141.06979	89884.0
141.091	8890.2
142.07761	16558.4
143.04938	12391.7
143.08553	194172.1
143.09113	12817.0
144.08871	16723.4
145.06474	105514.0
145.1011	225777.8
146.08109	14852.8
146.1041	10172.9
147.04398	87295.2
147.08038	97011.5
147.11139	12754.7
147.11679	150543.1
147.12265	7462.1
149.05968	142691.0
149.09616	46575.6
149.13248	82018.3
150.13541	8013.0
151.03882	42249.8
151.07535	191046.0
151.11171	126469.4
152.07852	17270.5
152.11488	12685.4
153.05461	49352.2
153.06982	29085.8
153.09111	12931.9
155.03406	10023.6
155.04901	13316.4
155.07027	8499.7
155.08553	161481.3
155.10677	18534.7
156.08839	11397.6
157.04968	11467.8
157.06496	43977.8
157.08611	14309.6
157.10127	192263.7
158.1041	9368.3
159.04387	17315.7
159.06488	6842.8
159.08049	71237.9
159.11688	199445.1
160.11998	11694.2
161.05962	59104.4
161.09605	61221.6
161.13251	158389.8
162.06322	7469.4
162.13576	15763.3
163.02657	5889.6
163.03893	7444.3
163.07539	111473.4
163.1116	18584.8
163.14809	72632.7
164.11456	7553.3
165.05452	63288.8
165.07002	19951.6
165.09085	43130.9
165.12727	21887.0
166.07779	17771.9
167.07033	129217.2
167.07703	10648.0
167.07852	10766.7
167.08549	141171.1
167.09241	4989.2
167.56201	5982.6
168.07379	13420.1
168.08804	7346.7
169.06465	32620.6
169.08601	29517.9
169.10112	208386.6
170.10384	15525.8
171.08037	104153.9
171.10986	13071.4
171.11679	178913.5
172.08377	9542.3
173.05968	76293.4
173.09598	70435.4
173.13249	134830.1
174.13545	13917.1
175.03906	11815.9
175.07529	49972.9
175.11197	30442.2
175.14801	103872.1
177.05447	33674.8
177.09085	27181.7
177.12747	15472.9
177.16379	21079.4
179.07027	84020.5
179.08556	77121.6
180.09393	7758.1
181.04938	9409.3
181.06474	17220.3
181.086	34961.2
181.10107	163749.5
182.10445	11034.6
183.06531	30409.7
183.08028	54058.6
183.10161	14314.3
183.11678	149433.7
184.11967	6926.2
185.05942	15277.2
185.08084	71475.1
185.09595	57845.7
185.13245	114399.1
187.07538	80489.2
187.11162	43698.7
187.14795	105644.9
188.15117	7346.0
189.0547	18729.0
189.09087	116551.8
189.12712	21662.5
189.1638	45537.5
190.09436	10255.5
191.07016	169818.3
191.08548	18613.2
191.10655	14902.5
191.14265	34717.0
192.09276	10638.7
193.04861	7585.9
193.08609	36466.3
193.10095	82203.4
195.06557	35580.2
195.08026	42597.4
195.10112	9481.5
195.11667	130344.1
197.05978	13410.1
197.08089	67964.1
197.09569	62253.2
197.13229	126633.7
198.0992	7497.7
198.13493	12934.1
199.07518	64190.4
199.11148	79460.7
199.14798	103854.8
201.05466	19265.1
201.09058	32093.8
201.12724	21342.6
201.1636	77474.6
202.13026	7572.3
203.06993	24862.2
203.0853	17550.2
203.10619	30928.1
203.14284	16710.9
203.17941	17329.9
205.08585	181946.0
205.10068	54081.4
205.15865	10575.5
206.08897	10104.2
207.0654	42932.7
207.08037	25399.0
207.10159	98635.3
207.11671	105106.8
208.12219	6504.6
209.07062	13151.7
209.08075	271673.6
209.0954	41118.8
209.13245	108664.7
210.084	20856.0
211.06021	8954.7
211.07494	31094.5
211.11179	43493.8
211.14799	89565.6
212.15166	9391.0
213.07578	16577.4
213.09087	85418.3
213.12724	38140.7
213.16362	86757.5
214.09433	9323.6
214.16714	8197.9
215.07007	37038.8
215.09148	18430.6
215.10672	47520.6
215.14272	8083.4
215.17943	39296.1
216.18242	7486.7
217.08578	59163.0
217.10136	31153.8
217.12207	14008.0
217.15904	11041.4
219.06509	20198.1
219.08061	7391.8
219.10135	20456.1
219.11685	77820.6
219.17444	8169.8
220.12009	9124.0
221.08054	14532.5
221.09613	52482.3
221.1324	101872.7
222.13629	8814.9
223.07539	36359.5
223.09642	53180.4
223.11168	81823.9
223.14803	82077.3
225.07591	18686.5
225.09113	45673.2
225.1122	29375.1
225.12744	52035.7
225.16374	82353.2
226.17171	7509.3
227.06998	11458.6
227.09134	51246.5
227.10661	42585.7
227.14294	26099.9
227.17953	50344.2
228.14616	8153.2
229.08543	39124.8
229.10133	15972.6
229.12227	19912.6
229.15826	17216.7
229.19478	9003.4
231.06537	7611.5
231.08096	10354.7
231.10155	135453.9
231.11662	43478.6
231.17424	10994.2
232.10555	8079.8
233.08087	96119.8
233.09598	34585.3
233.11737	25859.5
233.13234	65222.5
233.19002	7754.2
234.08464	8251.2
234.13516	8910.6
235.07507	17660.5
235.09659	52903.7
235.11127	59231.8
235.13336	8658.7
235.13531	10261.9
235.14769	65449.0
236.15199	9207.8
237.07584	12478.8
237.09081	66827.4
237.1274	52457.6
237.16353	61196.7
239.06984	7609.7
239.10657	61544.9
239.14296	47737.0
239.17931	44417.8
240.18483	6106.2
241.08595	40815.0
241.10834	13628.7
241.12207	70919.5
241.15874	24492.8
241.19479	25048.6
243.10187	32855.8
243.1167	33126.1
243.13795	17443.2
243.17445	8361.9
245.08095	12782.2
245.09563	18151.0
245.11896	6970.1
245.13271	42683.2
245.18977	8153.7
246.13795	8873.1
247.09795	47738.1
247.11162	40814.4
247.13513	9886.9
247.14789	72229.8
249.07721	9038.9
249.09192	40834.2
249.11205	116124.6
249.12718	33099.9
249.16347	53884.6
249.71701	6764.9
250.11459	16455.3
250.16823	8290.8
250.21861	7291.2
251.09138	81791.4
251.10657	79645.8
251.12927	12210.4
251.14279	38459.6
251.17926	53950.0
252.09528	7087.7
252.11021	10561.9
252.14644	6590.1
252.18288	8917.6
253.08571	19399.5
253.10756	11989.6
253.12207	37427.2
253.15813	30696.4
253.19489	24931.0
255.1015	56123.2
255.11584	12223.0
255.1382	17541.8
255.17435	13661.1
257.08102	7509.0
257.11713	29484.6
257.1326	33590.9
257.19006	16296.1
259.09653	359142.4
259.11105	26490.5
259.13428	12268.4
259.14825	38654.7
260.09961	38622.6
260.15326	8850.8
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261.12732	44692.1
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263.10663	36904.6
263.14294	55363.1
263.17935	31453.5
264.10889	7634.3
265.086	24873.6
265.10681	24290.8
265.12244	42058.1
265.15875	41371.5
265.19473	42239.1
266.08871	10838.7
267.10172	34560.8
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267.17389	36653.1
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283.09674	131766.2
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286.13522	9051.7
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287.12738	26988.6
287.14304	29700.0
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289.15881	23097.8
289.19446	19084.0
290.12723	7442.5
291.12286	9551.1
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291.21054	60484.4
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293.22641	26422.0
294.1402	8576.6
295.11768	315843.1
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295.20532	8510.9
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297.12997	20949.6
297.14844	17632.4
297.1637	27813.4
297.18372	39475.9
298.16745	6806.0
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299.14368	27761.6
299.17923	18406.1
300.14691	9341.9
301.10693	403924.7
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301.15857	33289.3
301.19449	13346.9
302.11032	38327.1
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303.13815	36858.6
303.17368	30306.6
303.21085	19380.9
304.17996	8114.1
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305.13766	9807.4
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305.18933	18579.2
305.22617	12607.2
307.11441	8521.0
307.13297	26728.6
307.14944	15328.8
307.1691	21136.2
307.20575	15912.5
307.24283	9881.5
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311.12747	21435.9
311.1431	16450.7
311.16336	10119.2
311.17999	14479.2
311.19952	12812.2
311.237	8467.3
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313.12759	74641.3
313.14377	17429.7
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315.13831	25755.2
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315.17419	16223.0
315.21082	17057.7
316.14261	7645.8
317.10199	39114.7
317.11758	14011.3
317.13681	13773.3
317.15338	35568.7
317.18973	26603.5
317.22647	38369.0
319.11746	478203.1
319.16788	41406.7
319.20511	14331.9
320.121	42302.0
321.13162	14064.2
321.14859	15774.6
321.1846	56216.4
321.22119	9809.1
323.1279	24024.4
323.1459	8098.1
323.1644	18751.7
323.18127	13403.0
323.20117	15293.3
323.23703	17853.6
325.10648	8700.9
325.14215	10366.3
325.15894	25898.7
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327.1214	12736.8
327.13818	19703.0
327.15628	10754.7
327.17377	16867.5
327.2113	9342.5
329.1015	50804.8
329.11868	8234.0
329.13657	14376.5
329.15363	19820.0
329.18994	12685.8
331.13342	19034.5
331.15182	11621.1
331.16928	26778.9
331.20532	8125.5
331.24097	9348.0
333.1326	19118.4
333.14847	20480.3
333.16663	10841.2
333.18527	24093.6
333.22141	15533.2
335.11115	14938.2
335.16406	16657.8
335.19949	9823.2
335.23663	113122.8
336.24091	18590.6
337.1087	4465.5
337.12753	120946.0
337.14398	12189.8
337.17807	11215.6
337.19672	8910.6
337.25275	7668.0
338.13043	11330.8
339.13974	13208.4
339.15842	15065.1
339.17627	10629.2
339.19354	9511.9
341.13705	14996.9
341.15567	11431.0
341.17184	8918.2
341.19025	21692.9
341.22662	7645.6
343.13428	12722.2
343.15167	10222.2
343.16983	20041.2
343.20544	15145.5
344.17319	7761.2
345.14917	31753.1
345.18472	24282.1
347.11172	44210.0
347.16461	20955.2
347.20047	11187.3
349.14297	14755.0
349.16168	9677.1
349.17856	36644.4
349.21527	10329.9
351.15808	15740.5
351.17651	11479.9
351.23227	18659.1
353.12183	14097.1
353.15436	12817.1
353.22733	7778.3
353.24734	122785.7
354.25122	18360.2
355.11829	14724.6
355.17081	10544.6
355.2424	12082.8
357.13101	9350.6
357.18518	19947.4
357.22205	9435.3
357.25735	9566.0
359.16531	13885.3
359.20059	16441.1
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360.23883	10142.4
361.1803	11313.1
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361.25278	17586.0
363.15915	18007.0
363.19498	17322.1
365.12177	57983.8
365.17291	11143.2
366.1268	9327.6
366.87079	7336.3
367.16992	10590.5
367.18985	18889.3
369.18533	10711.5
369.22183	15989.8
371.12784	9567.7
371.16376	23059.2
371.20065	20159.3
371.23602	10589.5
373.18015	15938.2
373.21579	9742.9
375.19421	16452.1
375.23135	21943.2
375.26831	15265.1
377.1376	11669.7
377.24719	158369.6
378.25146	20403.5
379.13428	9468.4
379.24234	9177.3
379.26242	18397.4
381.168	13471.1
383.20145	13089.7
383.23544	8559.1
385.18112	13298.9
385.21646	15966.1
387.14041	13071.1
387.16132	12690.7
387.19458	13618.0
387.23239	56749.5
388.23584	7684.4
389.17578	28994.2
395.23651	11321.5
395.25824	72807.6
396.26187	11767.3
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397.1796	21109.0
397.21854	8689.4
397.25262	10919.5
399.19522	17167.0
399.23135	12935.2
400.23749	8218.1
401.15967	8885.3
401.20966	10442.8
401.24841	14966.1
403.15274	9829.1
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403.26309	18081.4
405.15326	13837.3
405.20486	14680.4
405.24191	88542.7
407.14838	13552.3
407.22122	8656.6
409.16724	8151.6
409.25299	9661.4
411.1958	12091.9
411.23239	14666.8
411.26822	8248.9
413.15927	13794.5
413.21057	12664.1
415.18973	13597.2
415.26404	13424.7
419.2579	13978.7
421.164	15651.1
421.21848	7389.6
421.27475	11109.2
423.25378	47916.6
424.25644	7386.5
425.15945	22607.3
425.21194	10893.8
425.24622	13566.0
427.26303	23493.3
429.2417	15164.5
431.17044	21189.9
431.22208	13654.3
431.25797	23334.4
433.2374	7609.7
437.17432	8322.4
437.20978	13017.6
437.24448	9196.4
437.28085	6997.1
439.17404	13748.0
439.2258	14175.5
439.26251	17849.9
441.24252	14395.0
443.16812	12677.3
443.2189	9961.6
443.25745	14120.4
445.27451	28298.1
446.27698	8628.9
447.17889	10911.1
447.34677	10128.0
449.24454	8261.2
453.20215	8399.1
455.29263	13577.2
457.2374	23821.1
457.26993	14857.0
458.27927	14845.2
459.25348	14183.3
461.17883	15315.6
461.27698	6684.1
465.18985	9211.3
469.18564	8649.0
469.23697	22298.3
473.19681	10449.2
473.23264	7944.2
475.24945	13656.9
475.28308	15272.5
479.29306	19568.5
481.27344	40323.7
481.30438	8125.4
483.25424	7235.3
487.24805	26342.8
497.3031	23394.2
499.21191	9197.2
499.28357	27102.8
499.31784	11928.5
501.29919	18896.6
505.26099	12511.2
507.28973	31969.5
515.31323	11126.6
517.22278	21482.2
517.29468	14973.5
523.28619	15312.3
523.32001	8248.7
525.30017	53092.1
535.2323	24286.8
536.23602	7783.4
541.3302	23983.8
543.30902	67623.5
544.31311	16686.4
549.26172	11306.1
551.27594	20106.5
553.24371	20756.9
553.29376	6995.0
559.3421	12081.8
561.26141	13793.8
561.32104	37057.2
562.2644	8496.0
562.32404	9824.0
563.31512	7949.3
565.33105	14715.0
567.27081	9244.3
569.28998	17070.3
571.25702	8707.8
579.27478	28754.8
579.33063	12108.6
583.34137	19585.5
585.28448	15722.2
587.29742	19424.7
589.32965	18324.7
591.30621	14167.4
591.34625	17086.5
593.32477	8802.0
597.28363	25472.4
599.31732	15272.3
601.35333	12888.4
603.29358	18805.9
607.3418	15709.7
609.31567	11368.0
609.36096	33729.1
611.32886	8434.9
615.29529	48162.3
616.29724	14915.3
617.32556	49588.2
618.32965	12445.9
621.30377	12651.3
625.35089	28275.2
627.32727	16785.7
627.37421	31784.6
628.37073	12495.9
633.30566	57457.2
634.31244	12628.8
635.33643	104033.1
636.33917	23724.8
643.36108	13742.5
645.37817	27753.5
651.31653	28569.4
653.34705	223680.1
654.3504	46147.5
663.39154	13925.6
671.35748	292734.8
672.36078	68714.3
689.36841	332944.4
690.37085	92951.5
707.3786	200762.3
708.33051	7482.0
708.38226	55409.4
725.38916	142643.0
726.39258	53521.4
743.39789	41136.6
744.40442	17896.1
817.57849	8378.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZM
PEPMASS=926.510455
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 499.2415); spectral match to CCMSLIB00005732936, Massbank:EQ314002 Nystatin|(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-Amino-3,6-dideoxy-?-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-di [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZM
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZM
SCANS=4383
ADDUCT=[M+H]+
EXACTMASS=925.5031551854
FORMULA=N/A
SPLASH=splash10-052b-0962000000-1b7c65b86603128adeff
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05428	2450.1
105.0699	48421.0
106.07315	2515.0
107.04913	34034.4
107.08549	65810.4
108.08881	3703.4
109.02822	2501.6
109.06486	25232.6
109.10118	38351.8
110.10487	2921.4
111.04399	19736.4
111.08045	5655.2
113.05959	5220.0
113.09613	14225.8
115.05415	3786.4
117.0699	38970.5
119.04895	5446.9
119.08552	34297.3
120.08909	2379.0
121.06478	14406.0
121.10114	28133.7
123.04398	5409.7
123.08044	18171.9
123.11658	9369.7
125.05969	20871.3
125.09605	25465.3
127.07522	6278.1
128.06181	6797.5
129.05464	20765.1
129.06982	42812.3
131.04913	12268.4
131.08556	45768.1
132.08859	3564.1
133.06477	37001.1
133.1012	25960.6
135.04399	17579.5
135.08029	9031.3
135.11679	35759.4
136.12024	2399.0
137.05954	10051.5
137.09615	4081.3
137.13264	3249.4
139.03882	8022.1
139.07545	6961.6
141.06979	11849.2
141.09088	4695.6
143.0703	3246.8
143.08553	33404.6
144.08896	2614.5
145.06502	11760.8
145.10127	38444.4
146.08093	6502.6
147.08032	23278.3
147.11678	14490.4
148.08408	2230.2
149.05971	18060.7
149.09615	13605.9
149.13229	6239.5
151.0388	4357.7
151.07533	23713.5
151.11183	23021.1
152.11485	2603.4
153.0545	9643.1
155.07028	14503.4
155.08566	24768.6
157.0648	10234.4
157.10127	26948.9
158.10454	2928.2
159.04431	2635.8
159.0806	10203.0
159.11162	2831.8
159.11697	25490.5
161.05974	5871.8
161.09587	6003.9
161.13261	31188.7
163.07547	12197.1
163.11179	5591.4
163.14867	3413.0
164.09189	3386.0
165.0544	5686.5
165.06987	3891.6
165.09077	10139.0
167.07021	17885.2
167.08577	14777.9
169.06456	4879.7
169.08627	14679.1
169.10127	28035.9
171.06525	18550.8
171.08044	17535.2
171.11682	26418.6
173.05951	9062.8
173.09607	18498.4
173.1326	17433.9
175.07526	21460.7
175.11166	6590.0
175.14795	9245.3
177.05434	2929.7
177.09065	5462.7
177.1272	8736.0
179.07028	4002.8
179.08542	8627.5
179.14285	4721.6
181.06477	5549.7
181.08589	12837.7
181.09436	2742.5
181.10118	22788.9
182.10349	2466.1
183.065	4889.3
183.08052	13431.6
183.11682	24942.0
185.08092	13990.0
185.09607	6116.0
185.13251	26311.1
187.07555	5973.1
187.0963	5476.1
187.11174	5257.6
187.14792	8582.8
189.07573	3330.7
189.09094	11596.8
191.06979	4926.4
191.08588	2296.8
191.10652	20905.2
192.10977	3299.5
193.08592	57763.8
193.10088	9035.0
194.08904	3852.2
195.06543	4833.5
195.08035	3785.3
195.11691	17929.1
196.12039	2813.0
197.08124	2805.7
197.0959	14771.7
197.13248	15425.1
199.07491	8299.8
199.0966	10795.5
199.11154	7520.0
199.1481	20465.1
200.09972	3288.2
201.09074	10806.4
201.16362	6464.2
203.09137	3163.1
205.10106	7235.5
205.12161	2698.2
207.08054	3078.4
207.10165	11484.3
207.11665	13806.6
209.08054	5352.6
209.09587	4328.4
209.11702	14584.6
209.1324	16568.8
210.13647	2733.4
211.07513	4451.0
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211.11183	7668.5
211.14793	14863.2
213.09102	6347.4
213.12773	2864.3
213.16403	12373.6
213.17285	2139.2
214.16786	2634.2
215.07039	2798.5
215.10707	15716.6
215.1158	3762.5
215.17918	5021.0
217.08603	16311.8
217.10091	2420.1
217.12247	3626.4
219.10141	15406.5
219.11681	8051.8
221.09564	7472.0
221.13239	12825.8
222.13649	2263.3
223.07495	2491.5
223.11177	8454.8
223.14824	14428.3
225.09081	5940.2
225.11237	4327.4
225.12706	6505.3
225.16351	7785.8
225.97733	2162.6
227.09155	2702.8
227.10616	5470.8
227.1281	2720.8
227.14291	3045.9
227.17897	9611.6
229.10742	27051.5
231.10141	5391.8
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233.0972	4073.8
233.11736	22591.4
233.13231	10403.8
235.09641	14535.7
235.1114	5299.4
235.14822	13960.6
237.09157	3146.8
237.11198	7932.5
237.12709	8384.4
237.16345	8763.5
239.10645	6431.3
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241.08556	2622.6
241.12245	7014.3
243.10133	15055.6
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243.1734	3245.7
245.11726	4214.8
245.13168	4097.6
247.14841	6691.7
249.09059	3797.6
249.12709	6889.3
249.16359	8293.3
251.10677	4472.3
251.12747	20610.3
251.14146	5194.3
251.17914	8162.8
252.13139	3244.7
253.08665	2689.3
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253.19501	6217.0
255.10201	2871.2
255.12253	12351.1
255.13654	3764.1
255.17412	3082.4
257.11722	9451.5
257.13156	5012.1
257.15323	2985.9
257.18976	3752.0
259.11215	2657.8
259.13242	6898.8
259.14722	3940.0
261.0997	3362.0
261.1123	39643.2
261.12671	5755.2
261.16324	6354.1
263.12808	4202.2
263.14282	6982.6
263.17935	8116.4
265.12177	6009.4
265.15939	5271.4
265.1951	8929.2
267.10159	27531.3
267.13739	3242.4
267.17383	7416.3
267.21051	2353.2
268.17834	2643.9
269.11728	3723.5
269.13907	15540.5
269.15256	3713.5
269.19012	4156.4
270.14185	3203.4
271.13284	5741.3
271.14774	3508.4
273.12653	4645.9
273.16345	4668.4
275.14169	3794.8
275.17883	3449.1
277.10745	4446.5
277.12137	4093.2
277.14352	3614.7
277.15823	3928.8
277.19485	7597.2
279.12283	73265.6
279.13727	6769.5
280.12521	6582.2
283.14832	2697.7
283.16849	3485.7
285.11215	32882.1
285.16357	4741.5
286.11499	3508.7
287.12762	3997.3
287.1434	3308.4
289.12247	3887.2
289.19458	2487.4
291.13849	3451.0
291.17441	3924.2
291.21078	4765.4
293.15411	4011.2
293.18985	3469.7
295.16858	2385.5
297.1333	179329.0
298.13681	19013.1
299.14407	2936.8
299.17944	4737.9
301.1066	5111.8
301.12195	3573.7
301.19525	5890.2
303.12274	44197.5
303.13782	3567.9
303.17438	3104.2
303.2106	3025.2
304.12582	7188.8
305.13821	4727.8
305.15421	5075.6
305.19009	3540.1
307.13165	3267.3
307.16815	2617.4
309.14844	3986.1
309.18689	2741.8
309.22131	3237.2
309.71533	4285.2
309.72879	3885.3
309.74316	5073.8
309.76004	5780.2
309.77838	5189.0
309.79669	4493.1
309.81696	3585.8
309.83539	2467.5
311.12714	3663.0
311.14389	2641.5
311.16251	3668.8
313.10715	3707.3
313.14624	3466.3
313.16415	19291.8
313.19492	2803.1
314.16705	5161.1
315.14383	51892.4
315.17236	2954.4
315.21075	4791.6
316.14709	6190.9
317.15381	4867.8
317.22644	7054.5
319.11636	4006.4
319.13278	3562.7
319.16916	3201.6
319.20609	4452.1
321.11487	3333.6
321.1333	56418.9
321.15015	2599.8
321.18372	2832.9
322.13531	2857.9
327.15833	3008.7
329.15341	2772.8
331.11697	4374.6
331.17017	2864.6
333.22104	4520.2
334.224	2800.4
335.16428	2678.9
335.23627	6053.4
337.12814	12664.9
338.1817	3089.9
339.14313	14410.1
339.17419	3171.3
343.16977	3636.3
343.20593	3752.6
347.20081	3202.9
349.12744	10745.0
351.15875	2547.0
351.23096	4210.6
353.24777	7202.3
355.13803	6142.6
361.17911	2883.5
363.17731	3383.2
367.13712	2867.3
367.18799	2739.5
369.18539	2803.2
369.22174	2431.3
373.21664	3741.4
377.24759	21580.2
379.1543	3314.5
379.19025	2700.0
381.18802	4158.4
393.24399	3584.1
395.25784	10888.5
397.16309	4597.0
405.18994	4821.4
405.242	6865.6
406.1937	2636.0
407.22244	3681.2
415.1749	2982.8
427.26205	2553.0
429.24512	2505.2
433.18512	4484.1
445.27399	2987.6
463.28458	3800.5
469.27106	2787.8
471.2901	2540.8
493.22256	3570.0
507.28586	2844.6
535.28601	3423.8
543.31219	3096.0
551.28021	2547.7
567.34387	2585.0
571.30432	6627.8
611.37476	3472.9
619.34082	5093.5
627.36908	3135.0
629.38586	3576.7
637.35229	13793.4
638.3548	4177.5
647.39728	3027.0
655.36267	20175.3
656.36578	5225.2
673.37292	31601.0
674.37982	2598.8
691.38239	26354.1
692.38861	4033.4
709.39478	7740.6
712.62384	2776.8
727.40051	3415.9
855.5451	2775.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZN
PEPMASS=926.510839
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 499.2418); spectral match to CCMSLIB00000569857, MoNA:1049899 (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-Amino-3,6-dideoxy-?-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabic yclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZN
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZN
SCANS=4384
ADDUCT=[M+H]+
EXACTMASS=925.503538990427
FORMULA=N/A
SPLASH=splash10-052b-0972000000-b6c292f36b2c0a3769e5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05965	4682.2
103.05439	2411.7
105.06999	68533.1
106.07304	3072.7
107.04918	25876.8
107.08192	3739.0
107.08561	76594.6
108.08872	3230.9
109.02857	2633.7
109.0649	16345.8
109.09752	2783.0
109.1013	57429.2
111.04413	14327.2
111.08046	18677.0
111.11722	2595.7
113.02336	4003.3
113.05983	24672.3
113.09617	34210.1
115.03925	3176.1
115.05431	8656.3
117.06995	56034.0
118.06524	2762.8
118.07314	4430.3
119.04913	9330.0
119.08564	73772.5
119.39322	2228.7
121.02823	5569.1
121.06489	28676.1
121.10126	40083.4
121.49772	2202.2
123.04404	31725.9
123.08061	25605.2
123.11684	24672.7
124.90376	2829.1
125.02341	3221.3
125.05984	7011.1
125.09618	57375.8
127.03899	3647.3
127.07536	5894.2
127.11192	2972.1
128.06212	8380.6
128.65521	2093.9
129.05457	7649.8
129.0699	48299.5
131.04929	9370.7
131.08563	78432.7
132.0891	2331.4
133.06488	31823.5
133.10132	38935.8
135.04414	11724.4
135.08049	42200.5
135.11685	50493.8
136.08397	2750.8
136.12032	2319.0
137.0598	23793.6
137.0961	17092.4
137.13251	4009.2
139.03906	10182.6
139.07541	20979.9
139.11191	8117.3
139.94765	2458.1
141.05476	17098.4
141.06987	26098.7
141.09085	4827.4
143.07045	3664.1
143.08566	53940.7
145.06493	18562.5
145.09546	3263.9
145.10127	61688.5
146.08119	10794.2
146.10469	4259.1
147.03412	2064.4
147.04428	9624.6
147.0807	31795.0
147.11693	32806.1
149.05995	19911.5
149.09615	16826.4
149.13278	5654.0
151.03922	7856.1
151.07549	40032.6
151.11188	35675.6
153.05449	5293.1
153.06998	8893.5
153.0912	4667.3
154.07825	3208.1
155.07024	15025.3
155.08577	32109.6
157.0649	14362.7
157.10139	44741.6
159.06555	4469.9
159.08067	15324.2
159.117	39291.1
160.11992	2969.4
161.05972	13729.3
161.09619	17352.3
161.13268	35333.1
162.13579	2703.6
163.03938	4068.0
163.07562	24444.6
163.11172	8515.9
163.14838	4253.5
164.09195	3020.6
165.05489	8445.2
165.06987	4541.3
165.0912	15721.7
166.07835	2427.4
167.07042	40078.7
167.08565	24683.0
167.10625	2790.1
168.07353	3350.4
168.08861	2907.8
169.06494	5713.5
169.08633	11429.6
169.1013	46515.5
170.10435	5931.0
171.08063	17444.6
171.11702	41411.5
172.12024	4586.7
173.05981	10190.9
173.09622	22555.9
173.13271	25421.1
174.09943	2867.0
175.07545	37660.3
175.112	8599.2
175.14838	7392.3
176.07915	4054.1
177.0549	5281.4
177.09103	8760.9
177.12733	12583.7
179.07034	20275.3
179.08575	16524.1
179.14362	4293.4
180.07356	2245.9
181.06487	4978.1
181.08626	21127.2
181.10118	37533.8
182.10434	2960.4
183.08041	15878.8
183.10194	3100.9
183.11694	51277.2
184.12044	3597.6
185.06003	6788.6
185.08101	5504.4
185.09637	11693.5
185.13261	37241.0
186.13548	2863.6
187.07515	12360.1
187.11208	16876.3
187.14809	19068.0
189.05464	3054.9
189.09109	22237.5
189.12758	3644.4
189.16394	2998.1
191.07031	22702.6
191.08537	4008.0
191.10689	20764.1
193.08615	33713.7
193.10101	21244.7
193.56297	2795.5
195.08046	7218.3
195.10173	5776.8
195.11705	34841.0
196.12018	2685.5
197.08105	18763.9
197.09583	18160.6
197.13252	45558.6
199.07518	13864.0
199.09656	13759.0
199.11163	15788.6
199.14822	24172.9
201.09096	21353.8
201.12723	10041.7
201.16393	10016.2
203.07025	7283.6
203.10663	7905.4
203.14322	3802.3
205.08641	8265.2
205.10101	13204.1
207.06557	3981.4
207.08069	4390.8
207.10181	37313.7
207.11691	30157.7
208.12102	3377.6
209.0811	27701.7
209.09619	13659.6
209.11696	5032.9
209.13246	26800.8
211.075	6454.4
211.09659	18345.7
211.11177	10911.1
211.14821	28531.2
213.09134	16765.7
213.12769	10873.0
213.16385	22335.6
215.07074	3296.3
215.09155	6546.3
215.10684	26277.0
215.1434	2698.5
215.17966	6250.0
216.11095	3150.6
217.08632	24438.0
217.10146	9728.2
217.12265	5191.7
217.15857	4657.8
219.06563	4440.4
219.08032	2984.8
219.10191	26277.1
219.11684	15976.9
221.09656	11710.6
221.13275	29533.9
223.07542	7270.9
223.09662	3783.7
223.11171	12741.4
223.14848	26349.3
225.09154	15265.1
225.11249	25039.2
225.12782	10295.4
225.16394	26135.7
226.11595	3230.7
227.07056	3725.8
227.10666	14468.7
227.14328	7028.1
227.17955	11556.9
229.08614	6261.0
229.10797	16340.2
229.12317	4236.5
229.15883	6450.8
231.10242	12920.7
231.11681	10160.3
231.17467	3211.9
233.08095	4689.5
233.09718	5549.6
233.11769	24620.8
233.13278	21794.6
235.09711	19127.0
235.11174	10184.2
235.13512	5276.3
235.14839	21354.6
237.09117	8238.0
237.11203	10347.1
237.12784	10318.0
237.16367	20107.8
239.10689	22136.6
239.13007	2516.8
239.14342	9333.0
239.1801	14752.8
240.18318	3095.4
241.08615	9421.3
241.12262	13062.4
241.15858	6797.3
241.19524	3438.3
243.1017	27681.5
243.11554	5065.1
243.13841	3627.1
243.17465	6753.2
245.11786	6098.6
245.13257	11649.9
247.11256	4856.1
247.14844	15854.6
249.09099	7950.9
249.11229	8807.7
249.12727	6600.2
249.1637	20729.6
251.0936	2666.3
251.10683	10636.2
251.12798	22850.3
251.14304	11271.2
251.17955	16702.7
253.10722	14086.3
253.1226	11350.0
253.15868	5982.8
253.19533	10983.4
255.10167	9406.4
255.11397	2745.0
255.12462	2953.1
255.13855	7476.3
255.17392	4509.6
255.21182	2689.4
257.11725	13669.5
257.13266	8101.0
259.09686	7745.8
259.11142	5123.2
259.13431	5871.3
259.14832	12356.5
261.09155	3861.1
261.1124	49229.1
261.12738	12198.8
261.16376	15134.1
262.11661	3423.6
263.10678	8456.1
263.12793	9307.1
263.14337	9824.3
263.17966	9866.5
265.12231	15329.1
265.15891	9132.5
265.19586	15662.0
267.10172	18506.3
267.13837	9094.9
267.17432	3623.7
267.21063	6233.5
269.11746	7773.1
269.14001	17404.9
269.18976	8674.2
270.1416	3646.7
271.11511	4059.3
271.13306	4212.5
271.14819	9942.6
273.1124	4244.3
273.12756	7710.3
273.15024	4350.9
273.16431	9059.7
274.13205	2889.0
275.10748	5426.7
275.12799	7115.1
275.14313	10605.7
275.17947	12981.0
277.10721	7114.9
277.12259	11066.1
277.15875	7546.3
277.19543	12303.9
279.10028	4621.9
279.12314	113229.1
279.13815	10352.2
279.17474	6626.0
279.21051	3788.6
280.12573	12432.9
281.11722	8416.9
281.13818	4917.9
281.15378	7387.9
281.18964	6716.0
282.98575	2935.5
283.1326	6499.2
283.14798	6052.2
283.20569	6748.8
285.11276	25531.3
285.12701	3866.4
285.1496	3880.8
285.16269	11308.9
286.11572	2701.1
287.12805	6269.7
287.14438	11050.9
287.17929	10031.6
289.12231	4451.1
289.14432	3230.4
289.15973	5187.8
289.19504	6625.3
291.13773	12973.1
291.17422	6266.8
291.21066	9881.1
293.1174	8751.7
293.13831	3524.1
293.15393	5980.5
293.1907	2749.2
293.22699	3549.8
295.11826	4231.6
295.13297	7312.9
295.14935	4286.3
295.20508	3156.6
297.13354	210112.5
297.16226	5546.2
297.18536	4880.7
298.13721	17387.0
299.12836	5853.2
299.14346	4514.3
299.18045	5693.7
301.10651	6843.5
301.12262	5399.9
301.14337	3721.1
301.15921	9221.1
301.19537	4885.6
303.12289	61860.9
303.13849	9530.9
303.17465	7786.8
303.21057	4640.8
305.11707	3674.6
305.15384	9909.2
305.19061	4987.0
307.13306	3144.4
307.2067	3033.0
309.14871	4286.8
309.16522	4700.5
309.1843	4131.1
309.22125	5980.2
311.14404	5638.5
311.16464	6725.9
311.18085	3715.7
311.2005	3157.3
311.23648	4331.4
313.1076	6001.8
313.12494	2885.9
313.14337	5738.2
313.16049	7239.5
313.19498	3660.2
315.12354	5239.6
315.14197	9519.5
315.15872	6013.3
315.1749	6205.2
315.211	6397.5
316.14606	3282.3
317.13733	5058.3
317.15396	9438.6
317.17236	3189.0
317.19073	8060.3
317.22696	4725.5
319.11731	11535.6
319.13422	5147.3
319.15274	3101.3
319.16974	9352.0
319.20532	4756.9
321.13333	71557.6
321.14886	5990.2
321.18494	7440.1
322.13605	6475.8
323.14667	4917.5
323.16428	5602.1
323.18109	4485.5
325.1597	3256.1
325.19562	5729.7
327.13898	5204.9
327.15793	5469.2
327.17535	4359.6
329.13699	4395.0
329.15414	6553.9
329.18988	4513.3
331.11752	13951.4
331.16968	7681.3
333.13297	6176.6
333.14926	7318.7
333.18491	5893.1
333.22113	3516.4
335.1644	7095.0
335.19913	4262.4
335.23669	8508.6
337.12817	20270.5
337.17856	5446.9
338.13202	2687.4
339.14328	29211.8
339.17551	3793.0
339.21249	3558.7
340.14517	3203.5
341.15567	3792.0
341.19202	4844.6
343.17007	5561.6
343.24344	3451.6
345.13257	3365.0
345.186	5915.4
345.22156	3624.1
347.16406	5512.0
347.18262	3364.0
347.20224	5514.8
349.12814	23882.8
349.17868	3882.2
349.21545	2740.2
351.15781	5102.3
351.17624	3341.6
351.19479	3505.5
353.15625	3998.5
353.17416	4783.5
353.22803	3403.0
353.24802	12148.7
355.13751	7488.4
355.17056	5650.0
355.20667	4497.3
355.24133	2896.2
357.18726	6058.1
357.22177	3206.7
359.1644	3602.0
359.2009	4711.3
359.23792	5271.0
361.18024	4897.8
361.21594	8207.9
361.25296	3345.8
363.15842	3920.8
363.19476	4670.7
367.13794	12103.1
367.17139	3609.9
367.20731	4056.1
369.18637	4925.0
369.22232	5233.3
371.14841	4907.0
373.18045	3780.9
373.2171	7616.8
377.20984	4351.4
377.24796	15064.7
379.15436	5259.4
381.16934	6248.2
381.19016	4118.0
381.22198	3689.6
383.23593	3251.0
385.16318	4550.3
385.21762	4371.4
387.19522	4729.7
387.23245	5360.7
389.15848	5700.3
389.21063	4166.3
391.19235	3286.7
391.22574	3857.8
395.23712	5000.1
397.21744	5320.9
401.16043	3206.2
401.21207	3847.2
401.24805	4301.1
403.22842	2669.6
405.24335	7326.5
411.17841	4620.2
413.2114	4695.4
413.24783	5345.8
415.22739	5853.6
419.25778	3556.0
423.17773	3342.1
423.23026	3700.3
425.24817	7726.9
429.1915	7615.3
433.18518	5707.8
433.23749	3671.9
439.26212	3158.1
441.24274	10988.8
447.20328	3100.5
447.34726	3921.6
451.22504	3942.6
457.27258	4184.4
459.25336	7132.7
463.26025	2754.6
463.29773	2918.2
465.28033	5113.9
471.25058	2869.3
479.25861	3840.6
479.29382	3630.7
481.23886	4062.2
481.27335	6222.2
483.25409	2644.9
483.28851	4395.1
489.27444	2510.8
499.24823	3475.7
499.28351	4272.6
501.29996	7733.2
507.28885	9021.4
517.26715	3000.5
519.31165	3172.4
523.24701	4057.7
525.29913	6556.7
527.31592	4002.5
535.284	7213.7
541.2583	7909.6
543.31061	6022.0
553.29486	11371.6
554.29663	3887.1
559.26868	8653.9
559.34015	3654.0
571.30542	10829.4
572.30701	5461.9
575.31525	3405.4
577.2818	3582.0
581.28833	3061.6
585.34454	4456.7
589.31628	7851.0
593.32159	4220.4
599.30115	3769.9
607.32642	4381.6
609.3576	6268.9
611.33472	7398.4
611.37604	4066.5
617.31055	3881.0
619.34265	6801.2
627.36676	4087.9
629.34015	4409.1
629.38379	8516.0
637.35425	17933.6
638.35541	5631.7
647.35199	3852.2
655.36353	30425.7
656.3653	6733.2
673.3736	40381.0
674.3775	6083.5
691.38422	28982.3
692.3844	6116.6
709.39746	11620.8
727.40417	5983.7
775.5744	2962.0
851.05493	3411.3
872.47607	3280.1
924.91943	2991.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZO
PEPMASS=930.484295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 503.2153) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZO
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZO
SCANS=4385
ADDUCT=[M+H]+
EXACTMASS=929.476995227118
FORMULA=N/A
SPLASH=splash10-000j-0972001000-1cb813c3ef9de27b3afc
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.04913	13655.7
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109.06479	12594.5
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114.65882	2011.5
115.0542	6714.3
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121.06474	11646.2
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123.08037	4769.8
123.11689	2587.8
128.06184	3639.9
128.07036	4355.0
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130.0732	2079.0
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131.08553	24106.1
133.06453	10701.5
133.10097	7203.1
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137.05969	2542.1
138.41133	2003.2
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140.04219	3845.7
140.45366	2577.6
141.05446	6012.4
141.06987	11240.3
143.08549	20971.0
145.06462	9504.3
145.10101	16867.5
146.08116	39339.6
147.04395	5434.7
147.08037	15560.1
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149.05975	29924.0
149.09616	2650.1
153.06993	4540.0
155.07011	3231.2
155.08559	18206.5
157.0648	9774.3
157.1011	19808.8
158.75424	2083.3
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159.11711	9856.8
161.0596	6203.6
161.09613	4192.0
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163.0753	15236.9
164.09167	14043.5
165.05449	19369.3
165.06996	7072.9
165.09082	6474.0
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167.07027	39579.4
167.08537	18436.8
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169.10104	24164.6
171.08044	9798.1
171.11656	11091.2
171.20216	1926.1
173.06004	4442.7
173.09598	7588.9
175.07509	10827.1
175.11137	2796.7
175.14793	2649.7
177.05455	29717.0
177.09111	6041.2
178.36826	1995.6
179.0856	11160.2
181.06491	4031.1
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181.10106	19106.2
183.06519	2605.1
183.08054	10301.6
183.11684	19436.9
185.05922	3001.8
185.08087	15109.2
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187.07503	9593.6
187.11159	6476.8
187.14832	2638.7
189.09088	6850.3
191.07008	11712.1
191.08516	3217.0
192.09286	2476.6
193.08585	4195.3
193.10094	12712.2
195.08035	5213.4
195.11676	16688.9
197.09602	11196.2
197.13231	10112.9
199.07498	8763.9
199.11133	11853.5
199.14764	2881.6
201.09087	9847.5
201.12723	3879.6
203.1064	4901.8
205.08621	4676.3
205.1012	7292.8
205.82541	2418.1
207.08003	4114.3
207.10153	5228.7
207.11676	16861.9
209.08099	15383.9
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209.13237	23810.6
211.07491	4724.9
211.11165	31152.1
211.14792	3989.3
213.09093	6931.1
213.12735	2724.1
215.10655	5660.6
217.08582	8702.2
217.10164	3438.2
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219.08005	3555.5
219.11688	10076.8
220.12448	2434.6
221.09576	6496.9
221.13242	14846.1
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225.09123	5304.5
225.1275	8275.9
225.16357	10757.1
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227.14299	2805.4
229.08604	2157.4
229.10091	3309.7
229.12231	4760.3
231.10184	3043.5
231.1167	7267.5
233.09605	2762.8
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237.16417	14749.0
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241.08531	4992.7
241.12215	7674.5
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249.12753	13137.5
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253.12221	7778.2
253.19518	3358.9
255.13759	4302.1
257.11783	3374.8
257.13232	6328.5
259.09604	13143.0
259.11002	2167.3
259.1478	8021.0
261.11206	6421.8
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263.14255	11795.0
263.17935	9101.6
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267.17422	6540.2
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283.16919	2697.5
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667.36145	5579.1
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678.35175	5978.7
695.35663	25551.5
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714.37024	3825.6
724.30188	2750.7
731.3786	3493.6
793.34949	2975.0
832.461	5873.0
850.4707	4197.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZP
PEPMASS=944.500305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 517.2313) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZP
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZP
SCANS=4386
ADDUCT=[M+H]+
EXACTMASS=943.493004525336
FORMULA=N/A
SPLASH=splash10-000j-0951000000-e6117fd04ceaa4de7182
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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140.26021	1955.0
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147.04419	2652.8
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149.05975	13750.0
149.09612	2494.5
149.13309	2104.1
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157.06502	6276.6
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165.05482	10653.2
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167.08577	6114.5
169.1013	15071.1
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171.08061	4539.2
171.11673	12054.5
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174.11285	3580.4
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339.12259	2803.1
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345.14951	2392.0
353.19226	2330.9
357.18463	3366.5
359.20078	2762.8
363.15869	2435.4
367.20578	3261.9
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373.17935	2263.4
387.16025	3195.0
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429.81339	2500.3
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441.41687	2140.4
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473.30563	3812.9
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665.38385	4162.5
673.35333	5515.3
691.36456	11524.3
692.36279	2910.9
709.37244	7201.5
710.37494	2657.1
727.38293	7963.9
728.38098	2429.0
745.3869	2656.1
942.34503	2474.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZQ
PEPMASS=944.500861
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 517.2319) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZQ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZQ
SCANS=4387
ADDUCT=[M+H]+
EXACTMASS=943.493561427255
FORMULA=N/A
SPLASH=splash10-000i-0962001000-35e4aa26ac2c86b880ec
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.16286	2564.8
102.61568	2347.0
103.05421	4470.2
104.07059	3155.8
105.0333	2903.0
105.06985	24774.6
107.04906	18580.7
107.0854	13244.9
109.06479	9190.6
109.10114	9837.9
111.04403	4731.1
111.11655	2333.3
113.02345	11177.7
113.05967	3986.3
115.05428	8068.3
115.2033	2357.8
116.06185	2930.7
117.06982	33642.4
117.52571	2324.7
118.31036	2170.2
119.0855	19685.2
121.06487	17067.9
121.10117	10723.8
123.04402	23801.9
123.08035	6770.8
123.11687	3114.8
125.05949	2538.8
128.0621	4948.7
128.07062	10731.1
129.06984	33736.7
130.07339	2280.2
131.0491	5721.1
131.08554	35251.1
133.06483	16832.5
133.10114	9332.2
135.04399	4076.1
135.08047	10713.8
135.11667	2682.8
137.05956	6905.7
137.09595	2345.3
139.03894	206164.2
140.04227	8395.6
141.05446	9975.6
141.06979	18653.1
142.078	3458.7
143.04938	2735.5
143.08553	32508.0
144.05688	3084.0
145.06485	14946.5
145.10124	18243.0
146.08115	66826.4
147.08028	21405.0
147.08484	2946.9
147.11661	6187.6
149.02267	2631.0
149.05969	37689.7
149.09619	5375.0
151.03908	2823.8
151.07544	3178.8
153.05469	3442.0
153.06984	7692.9
155.07036	5571.9
155.08542	23243.5
157.06483	12159.3
157.10109	24309.7
159.08063	12147.7
159.11696	9984.6
161.05988	9254.0
161.09618	10603.4
161.13275	4578.3
163.07538	15006.1
164.09178	24282.3
165.0546	21942.0
165.06966	3538.0
165.09105	9059.4
166.84238	2356.8
167.0703	61432.7
167.08539	18527.2
168.07408	3143.2
169.06477	9633.2
169.10117	30408.0
170.10446	3803.3
171.0804	14752.4
171.11676	12736.3
173.05972	4822.0
173.09589	12187.7
173.13284	5457.8
175.07547	16979.2
175.112	3168.7
177.05461	48416.3
177.09114	5347.5
178.07751	4542.6
179.0856	9338.1
181.06467	6339.6
181.08582	3465.6
181.10121	22538.7
183.06508	3466.9
183.08052	10225.4
183.11678	26557.6
185.05978	4656.5
185.0808	18850.2
185.09615	19532.2
185.13252	10227.7
187.07535	16075.4
187.11156	7669.2
187.14841	3817.1
189.09094	11331.0
189.16353	2725.6
191.07011	19801.3
191.08499	5296.0
191.10629	2809.5
192.07405	2667.6
193.0862	3692.6
193.10121	17865.5
194.07272	2770.1
195.08037	10529.7
195.11688	27397.1
196.11955	2953.1
197.05951	3973.6
197.09595	12396.8
197.1324	21370.2
199.07518	15668.7
199.11137	12810.7
199.14795	9795.4
201.09105	11226.1
201.12709	8313.5
203.10645	7981.5
205.08621	5076.0
205.1011	11508.0
207.08032	3117.7
207.10158	7124.3
207.11693	30887.1
209.08081	25837.4
209.09554	12889.6
209.13246	28379.4
211.11179	34543.0
211.14848	12452.2
213.09119	12333.7
213.1272	7424.8
215.08575	3399.9
215.10698	11016.2
217.08597	10011.3
217.10124	4845.4
217.12263	5532.1
219.08009	2964.8
219.10156	4879.1
219.11699	19054.2
221.09628	9755.7
221.13235	19552.6
223.07495	4308.6
223.11174	17613.2
223.14809	15365.5
225.09085	7546.9
225.12708	11873.3
225.16397	8050.9
227.1069	15867.1
227.17931	6069.7
229.08571	3882.5
229.10159	4190.0
229.12222	8082.3
231.10181	4216.6
231.11702	9880.6
233.08029	3417.6
233.09604	3611.6
233.13264	16527.0
235.09663	16817.6
235.11172	15893.0
235.14799	12627.3
236.11484	3021.2
237.09128	4775.9
237.12761	19413.5
237.16368	8479.9
239.1066	8941.8
239.14313	7496.0
239.1794	11848.1
241.08575	4136.1
241.10146	3354.8
241.12234	8665.7
241.19554	3625.8
243.10161	8992.3
243.11681	6297.3
243.13818	4799.6
245.11794	6833.4
245.13243	9069.1
245.15446	2069.8
247.11156	10708.1
247.14799	13464.3
248.11786	2741.4
249.12733	16816.1
249.1642	7116.6
251.10675	4920.0
251.14316	7598.0
251.17957	10184.9
253.10738	4967.1
253.12242	11083.8
253.15886	3928.7
253.19504	4762.7
255.10373	2608.6
255.1171	4947.2
255.13849	6153.7
255.17392	4081.6
257.1167	2872.0
257.13187	3175.8
257.15305	3049.4
258.1387	3000.4
259.09674	16561.0
259.11179	6813.1
259.13507	3096.0
259.14828	8709.5
261.11197	9623.5
261.12732	12023.0
261.16345	12132.9
262.13251	2376.2
263.10632	3304.4
263.12997	3784.3
263.14334	9507.2
263.17972	10427.5
265.12143	10492.1
265.15857	6664.8
265.19534	11029.0
267.13785	9550.1
267.21048	5938.3
269.08087	6036.6
269.11771	3345.1
269.13193	5718.7
269.15402	3945.4
271.09619	5595.1
271.11151	5034.7
271.13312	4626.1
271.14801	6587.8
273.12772	10149.3
273.16406	9520.0
275.091	3614.8
275.14288	7368.7
275.1795	11035.3
277.10773	4659.5
277.12201	4537.0
277.15839	6491.9
277.19482	11188.7
279.12253	11481.8
279.13776	6617.6
279.17407	8798.3
279.21085	10048.0
281.11783	3989.1
281.13379	3751.2
281.15369	3129.5
281.18961	10378.1
283.1344	4309.4
283.14825	6303.1
285.11191	4124.4
285.1268	3801.2
285.16391	5523.0
285.18307	2987.6
287.09143	38271.7
287.10675	3458.5
287.14307	9049.2
287.17908	11837.2
288.09509	7236.9
289.12241	3659.6
289.15955	6336.4
289.19525	9398.4
291.13791	5963.9
291.17398	6064.6
291.211	17430.2
292.21481	3135.3
293.15344	7487.3
293.19003	19250.0
295.14767	4140.7
295.20538	3291.1
297.12848	2301.3
297.14816	2940.9
297.16357	7143.4
297.18423	5166.0
299.14261	4283.0
299.17911	6511.6
301.12366	3150.1
301.15851	5737.8
301.19443	5790.7
303.13751	3607.1
303.17429	6982.5
303.21045	4286.1
305.10181	36204.9
305.15295	5118.0
305.18948	12037.5
305.22708	4487.2
307.11646	2909.0
307.13272	3670.6
307.14841	2551.9
307.16867	3022.2
307.20584	5610.5
309.11319	2966.2
309.14755	4351.8
309.16461	3406.8
310.16953	2433.8
311.12735	3121.3
311.14383	4235.9
311.18076	3067.1
311.20023	8145.5
312.20392	2731.3
313.1586	4694.2
313.19495	3797.0
315.13828	2584.6
315.17444	6449.8
315.21057	9514.4
317.18964	9089.0
317.22653	7027.3
318.37656	2530.2
319.16934	5195.2
319.20587	15657.9
321.22156	3022.4
323.11237	44426.0
323.16321	4725.5
323.18054	4535.0
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325.19467	5367.0
327.17545	4234.0
327.21201	5708.2
329.15448	5289.2
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331.20581	9047.5
331.24139	3408.3
333.14902	2922.7
333.18466	6981.5
333.22122	4849.1
335.18106	3862.1
335.20068	5685.2
337.14111	4781.8
337.21472	4377.9
339.17453	4579.2
341.15411	2702.8
341.19046	4459.3
341.22672	4885.7
343.2052	5040.2
345.14676	3122.1
345.18497	3531.0
345.22113	7624.3
347.16272	3118.3
347.20059	5603.6
347.23703	4072.7
349.21475	3711.4
351.13864	3006.4
351.15729	3818.8
351.21136	3638.7
352.16	2533.4
353.1904	3428.8
355.2059	3625.6
355.24142	4133.9
357.15021	3055.9
357.22162	5926.5
363.1749	4072.5
365.1907	4128.0
365.24673	3148.2
369.18423	4214.8
369.22076	3907.6
369.2576	4379.7
371.23581	5253.8
372.23874	2624.8
373.18018	3107.9
375.15823	5018.3
381.18475	3284.7
381.22122	3539.3
383.23767	3901.0
387.19724	2574.9
387.26862	6966.0
389.21161	3881.8
389.24802	4726.4
393.18643	2862.4
395.20004	8126.2
395.23734	4401.2
395.27332	2629.9
397.21545	4410.6
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399.19394	3071.7
403.26337	3583.5
409.21671	3480.9
411.26706	5039.3
415.26303	3559.5
419.27487	3882.1
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421.25226	7490.2
423.26907	4873.1
425.24887	2458.6
429.24261	3811.3
435.26846	4424.5
437.21088	3315.3
437.28439	6040.3
439.26239	3992.8
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440.26529	2830.8
441.27713	3017.0
447.34625	4452.4
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451.22574	4343.5
457.27167	3113.3
463.26367	6537.5
465.24289	4245.1
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467.25848	7523.3
473.23312	3199.9
473.30331	3966.9
479.29385	8849.0
481.27664	3629.9
481.31015	5724.9
483.28952	4127.9
489.27866	3067.3
497.30487	4416.2
499.32059	7428.4
504.30096	2610.7
507.28799	6722.0
515.31494	2960.9
525.29999	8179.9
539.25861	3582.6
543.2511	3527.8
543.31146	9862.8
559.2821	3565.0
571.24792	4561.2
581.32776	4422.5
585.26099	4715.6
587.34747	2780.5
595.31201	3160.6
609.33563	6704.1
611.35248	5415.0
619.37927	5694.8
621.28455	3846.3
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627.34705	6690.7
628.35034	2894.9
629.35907	10971.2
637.33087	6369.2
645.30981	2806.8
645.35895	10723.5
646.35822	4849.8
647.37122	14981.6
648.37964	3550.9
655.3421	12360.7
656.34271	3860.4
657.37976	4323.3
663.3692	6575.1
665.3855	10866.6
666.38678	5082.4
673.35101	19194.3
674.3559	5670.2
681.37842	5501.3
683.39209	9672.1
684.39783	2983.8
691.36273	27074.0
692.36688	12623.5
709.37238	24464.6
710.37469	6788.0
727.38501	25564.4
728.38458	8709.9
745.39227	2847.2
828.46478	3605.4
846.47699	6408.4
864.48187	3067.5
865.47931	3335.8
894.47028	2834.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZR
PEPMASS=980.520426
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 553.2514) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZR
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZR
SCANS=4388
ADDUCT=[M+H]+
EXACTMASS=979.513126402709
FORMULA=N/A
SPLASH=splash10-000m-0952000000-aff24aea3bba7dfd2d3f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05978	4127.6
103.05439	8477.7
105.03355	7370.1
105.06993	168014.3
107.0492	35194.4
107.08556	153037.3
109.06477	25776.9
109.10126	181284.7
110.06012	6502.4
110.10453	8255.4
111.04408	82590.6
111.08048	30143.3
113.02334	107903.1
113.05968	8537.5
113.09609	49718.2
114.05493	14881.8
115.05431	21955.8
117.06991	117084.2
119.04917	5872.0
119.08558	184943.0
120.08898	8089.9
121.02867	5036.4
121.06477	37346.6
121.10123	142430.8
122.10456	8666.1
123.04415	38552.7
123.08044	101595.7
123.11684	63360.0
125.02328	4819.2
125.05979	90383.5
125.09612	81156.2
126.05466	8610.0
127.1117	12035.7
128.06201	16137.7
128.07065	35456.9
129.05463	32405.3
129.06508	9208.5
129.06987	176321.6
130.07335	6298.2
131.03366	6321.3
131.04903	27703.4
131.08554	193511.5
132.06544	25235.3
132.08894	8148.4
133.06479	62153.1
133.06923	6379.1
133.10115	134078.2
134.10446	5876.0
135.04416	7439.6
135.08054	22243.4
135.11679	118369.0
136.12054	4530.2
137.02324	15185.5
137.0596	17154.7
137.09613	24159.2
137.13246	23260.5
139.03899	484945.9
139.07538	6823.4
139.11176	21450.9
140.04259	11461.3
140.07048	8216.9
141.05453	7596.6
141.06981	63851.8
141.09091	30238.3
142.073	5735.1
142.0863	16494.5
143.07047	56415.0
143.08557	120628.3
144.08922	4900.2
145.06497	41512.3
145.10121	172602.0
146.10429	5638.0
147.0441	7927.6
147.07458	8937.4
147.08047	178533.6
147.11685	95748.0
148.08388	5781.0
148.12012	6058.0
149.05984	33146.9
149.09615	53172.9
149.13266	51520.9
149.94104	3900.8
150.59203	4451.1
151.03917	5729.9
151.07552	47204.4
151.1118	95350.8
152.11507	3987.6
153.05467	5834.9
153.07001	17675.8
153.12729	10208.0
155.03412	20581.1
155.08557	111447.6
156.0656	16416.5
156.09361	4699.5
157.06483	20381.8
157.1013	129174.0
158.08151	7067.3
159.08049	35401.0
159.11696	139654.6
160.11987	6501.6
161.05966	12333.5
161.08078	5902.8
161.09605	37572.2
161.13255	103830.4
163.07553	31992.6
163.11163	13476.1
163.14832	43578.1
165.05479	17651.3
165.06996	12383.1
165.09111	158259.0
165.1275	11104.8
166.09427	7479.6
167.07042	30904.3
167.08559	74127.7
167.10704	5097.5
169.06516	9921.8
169.08591	47276.4
169.10121	120403.3
169.55348	4488.6
170.08136	13366.5
170.1039	5985.4
171.08031	26216.7
171.11688	103943.1
173.05934	19559.2
173.09622	33929.9
173.13246	80095.3
174.13577	6828.1
175.07538	77531.7
175.11169	20771.6
175.14807	59071.0
176.09171	14749.3
177.05479	12542.5
177.09094	28517.4
177.12752	14495.3
177.16379	8797.8
179.0701	16445.5
179.08556	48462.9
179.14366	5832.4
181.06509	7804.3
181.08617	11484.7
181.10123	111119.6
182.08121	16804.0
182.10384	5440.6
183.06529	20419.6
183.08035	36469.5
183.10164	15882.2
183.11688	110044.8
185.05988	11237.4
185.08124	5456.6
185.09619	41629.8
185.13258	99724.5
186.13576	5556.5
187.07544	35043.2
187.11176	25731.4
187.14809	67506.5
189.09103	91277.1
189.12723	16121.8
189.16386	32901.7
190.09412	8177.2
191.07031	25690.0
191.0853	13695.3
191.10652	24234.7
191.14297	18359.5
191.17963	5347.8
193.08595	454726.1
193.09955	62692.0
193.1586	5759.9
194.08929	23590.1
195.08052	21903.1
195.10231	5159.8
195.11679	103704.1
197.08092	14351.9
197.09613	49632.1
197.13243	80617.2
199.07533	18786.5
199.11156	35932.2
199.14798	62515.1
200.09169	216797.9
201.09052	34657.8
201.12727	13946.9
201.16364	38820.9
201.20982	4646.0
203.10632	16966.1
203.14326	8649.4
203.17934	9748.0
204.09303	6186.8
205.0864	30627.1
205.10121	39717.9
205.12216	4704.1
205.15849	9230.4
206.81487	4873.0
207.08075	7242.8
207.10178	36141.6
207.11684	95031.5
208.11995	5168.1
209.08083	63522.2
209.09604	28380.1
209.11748	5531.3
209.13248	84879.4
211.07556	13732.7
211.09654	237844.9
211.11156	47778.7
211.14841	44668.2
212.09975	5676.3
213.09091	28810.6
213.12773	25148.8
213.16367	49365.3
215.07143	5159.5
215.10672	31196.1
215.14328	19929.9
215.17955	39285.0
216.08665	5089.7
217.08604	57584.8
217.1012	16732.9
217.12236	14748.3
217.15919	8046.5
217.19548	4741.4
218.10229	119734.9
219.10193	24428.8
219.11687	48879.4
221.08086	31117.4
221.09598	15882.5
221.13258	71280.6
222.1355	6811.7
223.07567	8172.8
223.09641	15046.1
223.11182	39492.6
223.14845	44486.2
225.09125	29231.9
225.11192	6500.7
225.12737	35330.3
225.16373	38851.1
227.09178	16633.7
227.10672	44569.0
227.14276	19808.5
227.1795	33769.0
229.10713	122090.4
229.12233	18244.7
229.15849	8193.4
229.19511	7531.7
230.10992	6393.5
231.08011	5767.6
231.10172	15529.5
231.11661	28718.1
231.13799	5372.2
231.17456	10981.3
233.08063	7731.5
233.09636	12721.1
233.11736	16202.3
233.13251	50332.0
234.09668	7240.7
235.09651	158451.6
235.11162	28931.7
235.13304	13884.5
235.14813	46544.9
236.10072	9063.4
236.1131	36099.3
236.15193	4478.5
237.09116	14247.8
237.11221	13385.2
237.12743	45585.3
237.1636	34108.6
239.09465	7149.9
239.10634	42834.3
239.14319	20449.0
239.17938	41416.7
240.11089	6133.4
241.08499	5068.4
241.12273	25377.0
241.15874	15288.2
241.19475	22665.4
243.10182	14829.7
243.11678	16421.5
243.138	9214.0
243.17397	10486.9
243.21071	5122.6
245.09657	4331.6
245.11832	9654.9
245.13257	46469.9
245.19016	7416.4
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247.11169	20613.1
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249.09106	6703.7
249.1136	7002.0
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249.16371	39073.8
251.09406	4953.3
251.10686	29370.3
251.12933	9347.9
251.14304	32322.6
251.17943	28949.0
253.1071	43432.4
253.12225	41959.3
253.15819	21744.2
253.19473	25308.6
254.10828	4624.3
254.1257	4669.0
255.1012	13284.2
255.11713	8669.4
255.13785	21465.4
255.17383	9471.8
255.21149	4534.7
257.1171	25187.3
257.13223	17095.2
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259.09683	6193.5
259.11212	5446.5
259.13419	7453.1
259.14774	34878.8
259.20581	15865.4
260.1543	4106.5
261.11218	71224.7
261.1272	20079.9
261.16415	30267.8
263.10678	14252.5
263.12891	10209.6
263.14301	28281.5
263.17944	23070.8
265.12207	31240.8
265.1586	29127.7
265.19534	23224.4
267.10193	8389.9
267.13797	27921.4
267.17493	12449.1
267.21133	9481.0
269.11707	12797.3
269.13126	9085.0
269.15396	9891.1
269.19009	15585.1
271.11649	15346.0
271.13284	26703.9
271.14822	25527.0
271.20596	13890.0
272.15552	3950.1
273.11356	7689.9
273.12729	17586.6
273.15033	5239.6
273.16342	28259.8
275.10641	8421.1
275.12784	17981.6
275.14301	24585.3
275.1795	24237.7
277.12198	23011.1
277.14487	5244.1
277.15866	16376.4
277.19537	21433.5
279.12274	98369.2
279.13788	23414.5
279.17459	16080.1
279.21191	7050.4
280.12601	6680.4
281.11728	17490.2
281.15329	27144.3
281.19025	5196.5
281.22543	7195.5
283.13281	24196.2
283.14835	11614.5
283.16907	9370.8
283.2066	5083.4
285.11362	20755.1
285.12665	7925.6
285.14957	7247.2
285.16391	21046.1
285.22205	5953.2
287.1275	35074.2
287.14349	13914.8
287.17868	21324.1
289.12262	13086.8
289.14316	13832.9
289.159	25187.2
289.19498	26322.0
291.12296	8692.0
291.13724	31083.5
291.1741	21578.0
291.21088	18428.8
293.11688	7881.8
293.13931	6643.8
293.15323	26371.8
293.18982	6939.5
293.2258	8353.9
295.13373	23011.0
295.14948	9316.2
295.16867	11047.4
295.20575	6767.0
297.11676	3926.9
297.13333	29316.0
297.14871	14551.5
297.16382	12474.5
297.18381	7017.9
297.22116	5378.1
299.12708	11419.7
299.14328	8006.1
299.16324	4665.1
299.17941	14017.7
300.18668	7342.0
301.1073	6039.2
301.12375	6299.2
301.14313	11238.0
301.15848	16932.5
301.19504	13379.1
303.12271	35625.5
303.13815	17082.4
303.1582	8210.7
303.17459	16877.2
303.21008	10256.0
305.1203	5414.1
305.13791	31062.1
305.15384	21723.8
305.18979	19841.9
305.22644	5081.9
307.13339	11330.0
307.15164	4260.6
307.16907	19809.0
307.20572	10017.1
307.24246	6297.3
309.13239	6002.4
309.1485	36264.8
309.16394	7801.1
309.18451	9094.3
309.22144	20865.2
310.15146	4823.8
311.12784	9762.8
311.16409	14671.0
311.18039	10499.2
311.23593	5497.8
313.10657	9642.5
313.1239	5693.5
313.14331	17355.7
313.15948	8410.4
313.19504	13430.0
315.12302	4720.4
315.13947	12825.3
315.15884	12552.1
315.17453	15554.1
315.21066	17791.7
317.13736	10347.2
317.15363	15558.5
317.19016	11381.5
317.22659	14068.0
319.11749	16464.0
319.13351	8282.7
319.16983	27046.0
319.20554	13915.6
321.13333	11854.4
321.14835	10070.3
321.16516	5616.8
321.18555	11408.5
321.22183	5369.4
323.14865	71578.0
323.16504	11115.1
323.19983	6660.6
324.15161	7866.6
325.14304	12707.7
325.19507	12107.9
325.21518	4653.5
325.25253	11395.8
327.14087	7886.2
327.15808	28828.2
327.17621	7178.8
327.21146	7437.0
327.23141	8391.1
329.15344	10736.5
329.17236	5941.3
329.19019	14438.5
329.22635	9275.7
331.11758	28982.9
331.13522	7770.7
331.15125	5467.6
331.17065	24176.7
331.20557	13141.6
331.24115	10074.6
333.14856	15614.2
333.18521	10963.0
333.22104	8971.5
335.16428	17246.9
335.20035	9648.4
335.23721	17666.3
337.12799	10918.2
337.14462	8291.6
337.1622	4757.7
337.17947	9928.3
337.21567	6467.3
337.25314	4486.4
339.15869	9673.5
341.15491	6663.4
341.17279	7743.0
341.19177	7016.1
341.2262	11538.0
343.16983	9339.4
343.20602	16470.9
343.24261	11068.6
345.15027	8087.9
345.1853	12470.4
345.22156	14537.3
347.16415	15850.0
347.2005	19176.3
347.23734	5818.6
349.12769	59382.3
349.14539	7700.3
349.17987	16110.9
349.21524	6893.9
349.25204	5332.9
351.15842	9425.7
351.19492	8327.3
353.17267	7802.6
353.22803	5738.3
353.24762	22773.7
355.17166	8104.8
355.20694	5148.1
357.22137	5653.8
357.25745	14809.1
359.16486	9054.0
359.20007	13769.3
359.23676	22102.1
359.27274	7438.3
361.14233	6154.1
361.17963	13500.5
361.21738	19751.9
361.25241	21435.4
363.15912	10184.6
363.19525	11071.3
363.23206	8105.4
365.17413	9040.8
367.13818	147392.8
367.19003	11687.5
367.24289	5240.6
368.1413	11581.8
369.18604	5307.4
369.22125	6364.3
371.20078	12653.5
371.23746	6228.4
373.17993	12165.2
373.21698	9034.4
373.25275	16282.9
375.19534	11285.9
375.23151	10492.1
375.26871	14103.2
377.17526	7875.6
377.21069	13868.8
377.24808	30881.1
379.18918	8121.2
379.22577	7114.2
381.16931	9547.2
383.23782	7589.4
385.18237	5081.5
385.25272	16017.3
386.25589	4592.3
387.19531	8068.6
387.23297	24668.3
387.26865	5713.3
388.23679	4473.9
389.21198	24077.9
391.15375	7674.0
391.18927	8188.9
391.22665	9642.3
391.26318	6512.3
393.2793	14225.4
395.25653	21482.1
397.16428	5538.4
397.25369	4969.1
399.17914	6252.7
399.23233	8333.3
399.26865	17213.5
401.24777	22172.0
401.28427	11018.7
402.28571	5656.9
403.22357	6528.1
403.26361	31056.6
405.16971	9787.5
405.24283	19217.3
405.27942	6825.8
407.22137	48060.8
409.1655	12934.9
411.2327	8577.7
413.24731	5898.2
417.17038	9691.3
417.20386	6927.0
417.2428	5179.0
417.27863	14690.8
419.25821	21927.9
419.29471	26168.3
420.29733	5630.4
421.18588	5187.2
421.27515	12321.1
423.21921	5397.0
425.23264	14199.0
425.2515	5102.0
427.17499	17000.9
427.26352	26140.2
429.20309	5167.1
431.18491	5322.3
431.25858	8237.7
433.2363	6425.8
437.26941	9987.2
441.18954	5213.5
441.24118	7588.3
441.2804	4702.3
443.25916	7927.9
445.18558	17995.2
445.27338	71731.2
446.27637	12891.0
447.86386	4589.1
453.24112	10473.8
457.23599	4914.5
459.25244	7433.9
461.26941	5591.4
463.1962	13154.0
463.28342	119748.9
464.28867	22577.4
465.20459	5098.6
467.24396	7545.2
467.2796	5560.1
471.25314	12150.7
475.21353	6578.9
477.21368	4938.4
481.29361	34788.6
483.21497	5712.0
483.29025	6261.7
483.32483	7303.2
489.26254	8388.7
491.29111	7917.0
499.32129	9951.4
501.22629	6273.6
501.30008	10897.6
501.33453	6303.7
505.24219	8214.7
509.30466	13944.2
510.3056	7192.6
517.33136	6481.3
519.23706	10221.9
519.31079	6958.6
527.31604	32954.1
528.31964	5687.2
535.34088	7038.9
537.24774	10040.1
545.32635	38883.2
546.32721	7487.6
549.3338	6501.6
555.2608	9457.9
561.362	6135.2
563.33698	24797.6
564.3396	5168.0
567.34686	6420.9
569.28839	6648.7
571.30499	8635.6
573.32458	5076.3
581.28925	15754.6
584.24646	4930.3
585.3559	7595.9
587.30054	6541.7
591.34344	5942.6
593.32391	7748.8
593.3656	8632.3
599.29877	17528.9
601.33148	12400.3
603.36719	48654.9
604.3725	6532.2
605.30957	12462.3
609.35785	7502.1
611.33087	10370.6
611.37756	19667.7
617.31189	22056.9
619.34052	18765.8
621.37872	56953.9
622.38074	10046.8
627.36572	8571.4
629.38715	33617.8
635.32037	21542.8
637.35193	47975.4
638.35498	8922.3
647.39844	36031.3
653.33105	6598.8
655.3631	92149.6
656.36658	20705.6
665.40588	13962.0
673.37335	155723.4
674.3797	31933.9
691.38434	130976.9
692.38611	37156.9
709.39453	58732.6
710.39703	14386.5
726.31622	5004.8
727.40424	61866.8
728.40784	6737.9
846.48621	6234.5
890.46875	13400.2
908.47638	18097.4
909.48438	5485.6
926.48804	19533.5
927.49567	6734.0
944.49548	17855.1
962.50677	14459.9
1001.55963	5007.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZS
PEPMASS=996.515611
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 569.2466) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZS
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZS
SCANS=4389
ADDUCT=[M+H]+
EXACTMASS=995.508311178095
FORMULA=N/A
SPLASH=splash10-0ar0-0973001000-eea055ac43d5a18aa2ac
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05418	23062.6
103.11845	3895.3
105.03359	12633.2
105.06995	199086.6
107.04919	78359.6
107.08556	185732.4
107.6811	4211.0
108.16977	4175.6
109.02834	11320.4
109.06483	34914.2
109.10124	231465.7
110.10484	5258.4
111.04409	116106.1
111.08044	63712.1
111.11699	6895.2
113.02332	171204.7
113.05981	16863.8
113.0961	52686.6
115.03881	6565.6
115.05424	29062.8
116.75269	5544.4
117.06992	178671.5
119.04938	26572.9
119.08557	198820.4
121.02827	11037.1
121.06482	100742.7
121.10117	132394.3
122.10476	6237.1
123.04407	161423.6
123.08046	86737.4
123.11685	92268.8
124.0472	7373.2
125.02308	5283.3
125.05974	26100.9
125.09616	86731.3
127.03907	10822.5
127.07524	10545.5
127.11173	20019.9
128.06194	33413.3
129.05466	77697.9
129.06506	9905.0
129.06985	180867.5
130.07762	7289.0
131.04907	55426.8
131.08556	205402.8
132.08897	9751.8
133.06476	110302.0
133.09633	9986.0
133.1012	156843.8
135.04404	50565.9
135.08037	53272.9
135.11678	144235.9
136.04713	5543.0
137.02336	9930.7
137.05968	57214.1
137.09612	45556.9
137.13252	25074.5
139.03896	31443.3
139.07542	85129.3
139.11176	29969.1
140.04216	6555.4
141.05472	47428.1
141.06978	68447.1
143.04924	6149.0
143.08562	170982.0
144.08878	8594.4
145.06491	47654.4
145.10124	157492.2
146.10448	13004.7
147.04411	73042.2
147.06526	7262.3
147.08047	80868.1
147.11685	147204.0
149.05983	114481.5
149.09621	39867.7
149.13255	77189.7
151.03905	35445.7
151.07547	146161.0
151.11186	121832.9
151.14812	5492.1
152.07874	6822.8
153.0547	25065.5
153.07008	21882.8
153.09145	6497.7
153.12753	9464.5
154.07802	5691.3
155.04942	7297.0
155.07025	13062.6
155.08554	133806.4
155.10687	13749.5
156.09377	5836.5
157.04988	4986.3
157.06512	37950.1
157.08614	13648.9
157.10127	125637.5
159.04422	15739.6
159.06557	9349.2
159.08055	50883.1
159.11702	146562.3
160.12018	7444.6
161.05981	39854.8
161.09622	46047.6
161.13261	125686.2
162.13605	5956.2
163.03903	10032.5
163.07544	68369.8
163.11185	15235.3
163.14827	42520.2
165.05479	64450.5
165.06987	21504.0
165.09085	22387.5
165.1274	19837.5
166.07814	6931.9
167.07034	119599.3
167.0856	104665.8
167.89044	4726.6
168.07379	7386.9
168.09389	6304.4
169.04945	6529.9
169.06496	23828.1
169.08601	21687.7
169.10123	141782.2
171.08054	72197.1
171.11691	133852.8
173.05981	68135.2
173.09631	45333.6
173.1326	100137.3
174.13591	8218.7
175.03911	7206.9
175.07544	35007.7
175.11169	25147.5
175.14818	75810.0
176.15184	6487.8
177.05472	21179.5
177.09109	19939.9
177.12733	15533.9
177.16383	12875.6
178.07777	4930.9
179.07039	80277.9
179.08568	51181.3
179.10675	9093.7
179.14296	14984.2
181.04964	4664.7
181.06477	21266.5
181.08603	16702.0
181.1012	137492.0
181.10889	9721.2
182.07231	4713.6
182.10922	5553.6
183.06535	17827.2
183.08043	58601.9
183.1169	128700.8
183.46817	5484.1
184.12012	6928.4
185.05991	25257.1
185.08113	49188.7
185.09615	70687.5
185.13254	102150.0
186.09895	4807.7
187.07535	65246.4
187.11172	35416.9
187.14819	74085.1
189.05457	18804.3
189.06256	5516.4
189.09111	82137.2
189.12772	8639.0
189.16394	42746.4
191.0703	142947.2
191.08553	17667.8
191.1062	9556.1
191.14288	27207.5
193.04979	5172.1
193.08664	24683.1
193.10121	69754.7
193.15895	12484.5
195.06514	27800.5
195.08032	39136.3
195.11687	104878.3
197.05981	19198.0
197.08112	54255.7
197.09593	57359.3
197.13249	90287.5
198.09962	4832.7
199.07527	49661.7
199.0968	5608.5
199.11189	57053.0
199.14796	71847.1
200.09164	32751.5
201.05452	12081.6
201.07616	5301.9
201.09114	44191.3
201.12752	24096.0
201.1638	56139.9
202.16689	6392.0
203.07014	10000.5
203.08568	9600.9
203.10655	34044.0
203.14313	14227.8
203.17937	10763.5
204.09413	4885.6
205.08603	143226.1
205.10091	48497.0
205.12216	7393.8
205.15894	13677.0
206.08932	5678.3
207.06548	32289.1
207.08026	22333.6
207.10175	85470.0
207.11668	81737.7
208.10519	5236.4
209.08092	220111.2
209.09564	43858.7
209.13254	95521.5
210.08456	12307.4
210.13721	6325.2
211.07565	34937.0
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211.11166	28625.7
211.14824	74009.3
213.07614	10785.3
213.08118	5586.1
213.09091	69801.8
213.1274	25712.2
213.16389	79910.4
215.0703	32223.1
215.09148	18242.3
215.10674	37300.8
215.14304	21373.0
215.17976	23241.0
217.08624	47333.1
217.10147	26224.7
217.12239	11394.7
217.15891	11481.7
218.10187	32112.0
219.06525	19518.3
219.08058	11051.4
219.10167	13225.2
219.11696	54987.8
221.08093	13328.2
221.09642	43554.9
221.13268	77212.3
222.13623	6698.6
223.07533	21289.8
223.0966	29697.3
223.11206	50020.5
223.14827	74301.3
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225.16389	69236.5
227.09164	35969.5
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233.09615	25078.6
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233.13266	37557.3
233.19008	7183.9
234.10229	5231.1
235.07561	6689.7
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235.11098	41015.6
235.14825	61202.4
236.11322	26575.9
237.07596	14087.5
237.09116	45800.5
237.12727	28718.0
237.164	50793.9
238.09349	5080.8
238.16949	7154.0
239.07095	8042.6
239.10674	39933.3
239.14302	31282.1
239.17964	37701.5
241.08615	40631.0
241.12198	53361.8
241.15839	19569.0
241.19485	20683.5
243.10158	27660.9
243.11707	17150.3
243.13824	9093.8
243.1752	10306.4
245.09619	8577.4
245.11774	10409.9
245.1326	37060.7
245.15292	5830.6
245.19038	10027.0
246.13977	6338.0
247.09821	34453.9
247.10994	34244.3
247.14813	51158.9
249.0762	9106.2
249.09108	25368.8
249.11224	91560.1
249.12752	33883.1
249.16354	42477.6
251.09154	74379.3
251.10672	63720.9
251.12825	11975.4
251.14326	31837.9
251.17923	42546.7
252.14809	5470.7
252.18279	6006.4
253.08604	10145.7
253.10809	10151.8
253.12256	36216.9
253.15845	22448.5
253.19527	18287.0
254.16196	5851.7
255.10153	43571.4
255.1167	14946.4
255.13766	11455.4
255.17487	8739.3
257.08099	14026.8
257.09549	7768.9
257.11938	28615.4
257.13254	27506.5
257.15387	7889.1
257.18948	6456.0
259.09674	269491.8
259.11157	18779.0
259.13348	9973.2
259.14804	17450.7
260.10016	23571.7
260.15436	7098.0
261.09109	21320.0
261.11227	15782.0
261.12759	34566.0
261.164	53550.7
263.09341	6950.2
263.10651	24624.5
263.13104	5496.2
263.14313	36648.2
263.17923	26157.1
265.08594	13591.1
265.10736	13134.5
265.12244	47106.1
265.15909	28954.0
265.19559	33474.8
267.10181	17902.8
267.12268	58087.1
267.13785	26727.2
267.17426	35291.9
267.21124	24801.4
268.12665	6082.5
269.10135	14935.4
269.11703	31626.1
269.13257	12788.2
269.15384	9896.9
269.19019	13882.6
271.09683	11769.5
271.11169	14168.8
271.13306	20768.7
271.14841	26109.0
272.12057	6006.3
273.11212	34415.2
273.12738	26739.7
273.16357	20549.4
275.09143	18445.6
275.10663	18554.6
275.12708	18582.3
275.14316	31777.6
275.17978	23053.7
277.1073	531013.6
277.12183	32643.0
277.15884	18124.9
277.19547	20978.2
278.11047	29603.2
278.3399	5631.1
279.10159	19887.0
279.1225	13387.6
279.13681	25617.4
279.1745	25160.3
279.21088	9681.6
281.08099	8699.2
281.1174	20677.4
281.13153	8774.6
281.1535	24916.7
281.19006	24922.3
283.09668	123484.4
283.11224	10074.0
283.1329	25408.1
283.14832	13844.8
283.1701	9267.1
283.20596	8681.1
284.10077	8052.3
285.11221	15425.6
285.12958	19911.8
285.16391	15202.4
285.22153	19653.0
287.10699	18770.4
287.12759	17945.8
287.14282	23684.8
287.17896	12428.8
288.14767	5554.8
289.10699	20464.2
289.12244	25917.1
289.14392	6892.1
289.15878	15689.9
289.1954	18940.2
291.12271	11959.6
291.13824	33305.5
291.17441	17408.7
291.21057	43797.6
293.10272	11565.2
293.11743	25920.3
293.13388	6158.3
293.1366	6127.8
293.15302	23973.6
293.19019	18012.5
293.22638	18788.6
294.12018	7092.8
295.11783	269697.2
295.13269	18833.5
295.14819	13103.5
295.16959	9716.5
295.20599	7768.1
296.12146	7137.0
297.11169	17532.8
297.13055	14228.9
297.14853	9980.6
297.16434	9171.6
297.18433	21824.3
299.09155	17046.6
299.10782	8897.2
299.12769	23823.3
299.14349	16064.1
299.16388	6348.5
299.17947	9886.0
301.10721	316032.5
301.12222	18555.0
301.14346	11936.8
301.15875	25539.4
301.19519	17629.6
302.11063	23704.0
303.12241	19553.0
303.13824	32589.2
303.17413	28635.5
303.21063	14677.2
305.11752	12891.9
305.15381	31950.6
305.19034	17048.1
305.2265	11269.9
307.11664	5365.6
307.13251	16524.6
307.14877	6650.6
307.16888	13039.2
307.20645	7110.0
307.24228	8739.4
309.11209	8437.5
309.12994	10389.2
309.14859	16037.8
309.16357	10498.3
309.18509	12552.8
309.22147	25522.4
311.09216	22326.2
311.10956	6432.0
311.12744	13894.9
311.14294	8611.6
311.16321	5444.8
311.17987	12150.4
311.20001	10452.8
311.23709	11121.6
313.10678	15261.9
313.1275	44364.7
313.14355	15428.8
313.15897	15415.7
313.19528	13444.9
315.12234	7990.4
315.13992	14786.9
315.15793	6197.2
315.17429	13171.7
315.21149	9950.6
317.10199	37475.6
317.11789	7649.4
317.1369	7354.2
317.15372	22048.0
317.1911	14011.8
317.2261	28141.7
319.11771	374006.6
319.13135	17328.7
319.16788	24603.4
319.2049	11064.1
320.12067	37226.1
321.1322	10949.7
321.14886	12419.8
321.18491	36615.7
321.22101	13196.1
323.12756	10995.9
323.14517	6954.6
323.16379	12647.5
323.17996	12254.9
323.20102	14966.1
323.23694	17378.3
325.10541	7342.8
325.14291	11118.0
325.16083	8895.5
325.17764	6129.2
325.19574	10998.9
325.25259	10703.2
327.12146	9684.3
327.13831	17830.8
327.15833	10476.1
327.17477	15243.8
327.21127	11049.3
329.1019	37423.9
329.13632	9948.7
329.15372	18357.8
329.18988	11643.2
329.2251	6877.3
331.13287	14808.1
331.15131	9093.7
331.1687	22959.2
331.20615	7147.2
331.24146	6926.1
333.13168	7883.6
333.14874	15126.6
333.16638	7671.2
333.18497	17413.0
333.22131	19110.6
335.11166	23908.7
335.16428	9961.9
335.20013	8004.5
335.23706	102324.2
336.24048	13933.2
337.10803	5780.0
337.12784	92647.3
337.1441	11158.4
337.1604	7228.4
337.17819	7450.2
338.13104	8266.9
339.12115	7976.6
339.15817	8967.2
339.17709	6365.8
339.19501	15938.2
341.13669	6574.2
341.15518	10532.8
341.19086	10994.6
341.22629	9387.9
343.13513	7877.9
343.15201	9007.6
343.16971	17410.6
343.20572	10579.7
343.24295	7675.0
345.1489	24665.2
345.18506	20930.5
345.22141	9789.3
347.11191	23783.8
347.13046	7748.9
347.16446	18538.8
347.20029	10336.9
347.23633	6687.5
349.14386	12639.9
349.18015	13947.3
349.25464	5310.3
351.15869	11620.3
351.19412	9084.6
351.21268	5779.4
351.23071	8242.6
353.12225	15614.7
353.15518	8540.6
353.17245	8236.2
353.19077	12184.4
353.24744	96304.9
354.25153	12507.1
355.11737	7661.8
355.13629	11555.3
355.15411	10583.9
357.14944	6684.9
357.18539	9197.0
357.22189	9095.5
359.12894	7662.6
359.16388	14909.9
359.20126	13392.6
359.2366	37796.0
361.16071	8310.8
361.1799	11278.4
361.21643	19605.0
361.25357	17623.7
363.12268	8203.7
363.15933	17816.5
363.19525	10314.5
363.23218	7313.0
365.12222	45863.5
365.17392	8748.3
367.17142	5767.3
367.19095	14406.3
369.1333	12973.0
369.16754	7905.7
369.18695	8938.9
369.22064	14001.4
371.12894	7724.7
371.16489	15087.2
371.20035	16598.9
371.23694	8946.1
372.20563	6501.6
373.12506	6058.7
373.14551	8144.8
373.17935	13862.2
373.21649	9524.6
373.25137	10443.1
375.15762	9479.0
375.19479	10729.0
375.23337	13209.9
377.13889	11342.8
377.1738	14591.1
377.24774	132224.6
378.2507	16632.2
379.26382	12979.2
381.22198	13525.1
383.16577	11037.3
383.20013	15507.9
383.2384	5619.8
385.18088	11165.0
385.21783	10232.1
385.25238	13193.7
387.14392	16557.9
387.19632	10558.3
387.23187	44427.0
388.23785	6375.8
389.13821	10739.1
389.17502	16459.3
389.21106	9860.3
391.18958	8767.7
395.14801	7392.7
395.20184	7181.3
395.23615	10137.7
395.25754	61292.2
396.26202	8177.7
397.14249	6648.8
397.21652	10681.9
397.2536	9988.0
399.19635	9620.2
399.23221	9712.8
399.26724	13463.2
401.21121	11091.6
401.24783	16959.3
401.28326	5821.7
403.2637	19453.2
405.15375	7567.4
405.24292	66605.6
406.245	5353.6
407.14743	5753.7
407.18506	8858.0
407.22202	6874.4
409.21796	7506.5
409.2532	5517.6
411.19589	9301.5
413.15866	7316.4
413.2106	9220.2
413.2471	15514.0
414.21927	5540.2
414.2489	5487.0
415.19043	7861.4
415.26392	10730.3
419.25894	24021.1
421.16397	11109.9
421.27496	10138.7
423.1619	7747.0
423.23141	6180.1
423.25348	42755.7
425.15958	12665.6
425.21057	12661.0
425.24704	15623.1
427.26379	13833.6
429.17102	6516.3
429.20419	10441.1
429.24405	7493.5
431.16956	10414.3
431.22211	7600.0
431.25983	10918.2
433.16458	12387.4
437.26978	7300.1
439.17651	8985.4
439.263	12648.1
441.24237	18475.6
441.27777	6823.9
443.16922	9213.3
443.22275	8812.5
443.2579	18640.2
445.27307	17903.8
447.2175	7974.7
447.34683	8958.1
449.17847	7709.1
451.17499	6844.3
451.22684	9595.6
453.24258	7614.7
453.27768	12315.9
455.2229	5708.5
455.25708	7442.4
455.29251	12654.8
457.18649	8110.0
457.23611	14956.1
457.27448	15526.9
459.25195	13106.7
461.17969	11706.8
461.27618	6116.6
463.19165	5681.2
463.25943	10309.1
463.28741	13216.1
465.19177	7510.6
469.18561	13611.1
469.23648	14363.2
475.25073	11490.1
475.28323	10077.7
479.20676	7155.3
479.29514	12568.0
481.20068	9857.5
481.23853	7098.6
481.27197	21800.1
483.28824	13204.0
487.24759	20645.4
489.2298	5370.9
495.32355	7193.7
497.3038	22737.2
499.21027	17013.3
499.28418	22184.6
499.31812	8920.3
501.29861	8668.4
505.2612	13311.1
507.28931	19882.8
517.22211	12438.1
517.2948	16886.7
518.29883	5132.9
521.23212	7604.1
523.23773	5565.9
523.28363	10035.7
523.32129	6131.8
525.30029	40882.6
526.30194	11844.0
533.26709	9111.9
535.23206	19605.8
541.32953	13298.3
543.30951	49077.1
544.31195	7926.8
547.32031	11269.9
549.26178	5842.0
551.2804	8371.3
553.24249	9382.0
555.26984	5478.0
557.25128	5674.0
559.34186	8673.2
561.26038	12656.6
561.32172	29262.2
565.33044	10947.4
567.27344	15539.5
567.3114	7362.1
569.28955	14527.4
571.31824	6266.7
573.29681	6667.5
579.27368	22652.5
579.33344	7817.9
583.3418	16903.8
585.284	12061.2
587.29944	10827.9
589.33197	11169.0
591.30786	14065.9
591.34784	14470.3
594.31348	5365.0
597.28406	25629.7
599.31152	7069.6
600.31824	7743.9
601.35553	10389.9
603.2934	11462.4
607.34357	23656.9
609.31854	12178.2
609.35883	21108.1
615.29535	29815.3
617.32654	52112.4
618.32654	6913.8
619.36121	9036.3
621.30206	9575.4
625.34991	23512.3
626.35626	5200.0
627.32367	7572.8
627.37305	32565.1
628.37555	5834.1
628.46161	5687.6
633.30499	39914.3
635.33643	83716.7
636.33966	13193.0
643.36121	13809.2
645.34058	17909.2
645.38855	21302.7
651.31598	21846.5
653.34717	148179.4
654.35083	37525.1
661.37256	6621.8
663.34613	10834.8
663.39435	9398.5
671.3584	241235.4
672.36255	53098.7
689.36859	277979.3
690.37195	59724.9
707.31848	9369.9
707.37891	154630.5
708.38171	35589.8
725.38989	128975.2
726.39563	24750.5
743.39893	27159.1
775.69574	5814.9
939.66003	4848.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZT
PEPMASS=1011.658007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 584.389) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZT
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZT
SCANS=4390
ADDUCT=[M+H]+
EXACTMASS=1010.650706605281
FORMULA=N/A
SPLASH=splash10-0a4i-0941000000-c01c293a22451bd8e950
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05408	6651.3
105.06986	161629.6
106.07327	11989.0
107.04911	28505.2
107.08547	208115.7
108.08881	14405.8
109.06476	102534.7
109.10116	85578.9
110.06822	4776.2
110.1045	5291.8
111.04398	17360.5
111.08041	57872.0
113.05949	24897.2
113.09591	8640.2
115.05405	5186.3
115.07534	10996.3
117.06985	52869.9
118.07323	6648.2
119.04889	4210.6
119.08547	168414.4
120.08886	12319.4
121.0647	45475.9
121.1011	113337.4
121.10562	3853.6
122.06792	3165.2
122.10458	5477.8
123.04407	5464.6
123.08034	125669.1
123.11674	35772.8
124.08376	10090.9
124.1202	3226.1
125.05954	16808.3
125.09601	91344.3
126.09939	5971.3
127.07523	32162.1
127.11166	8259.4
128.06201	10271.8
129.06981	21534.3
129.09097	10278.4
130.07759	3903.8
131.04897	5157.2
131.08548	119265.4
132.08882	8406.3
133.06465	19442.2
133.10107	256590.9
134.10437	36463.6
135.08031	94970.2
135.11671	98568.8
136.08365	8986.7
136.12016	5598.6
137.05954	18490.8
137.09599	66157.1
137.10112	5571.3
137.13222	22563.7
138.09924	6553.9
138.13577	4118.7
139.07527	31738.0
139.11174	17390.5
141.06963	8108.3
141.09097	17405.9
142.0777	6188.8
143.07021	7385.5
143.08548	75620.4
143.1066	29239.4
144.08878	7545.2
144.09386	3220.6
145.0647	13510.2
145.1011	163399.1
146.1046	22322.1
147.08035	53549.2
147.11671	146683.3
148.08376	3201.0
148.12009	21898.8
149.05951	5836.3
149.09605	58722.1
149.13248	49294.8
150.09927	4422.8
151.07535	37405.0
151.10628	4425.0
151.11169	34151.2
151.14815	5236.1
152.07895	2700.4
153.09097	54697.9
153.12737	6180.3
154.09451	8108.4
155.08534	32572.4
155.10646	14725.4
156.09389	4223.8
156.11035	3085.8
157.06508	3067.3
157.08607	3757.0
157.10117	104774.8
158.10443	13668.2
159.08043	27647.4
159.11684	221534.6
160.08345	3446.4
160.12009	26494.9
161.0593	3507.3
161.09604	80102.3
161.10091	3171.5
161.13245	114177.7
162.09938	9207.5
162.13545	12744.0
163.07518	18892.1
163.11165	69714.3
163.14801	25771.1
164.11513	7999.5
165.09099	34554.4
165.12741	42899.7
166.09444	6032.4
166.13107	5103.8
167.04959	2514.6
167.08531	8256.9
167.10672	29790.4
169.08583	8679.7
169.10121	53186.5
169.12199	12459.2
170.10435	3620.8
171.08047	9756.2
171.10146	18074.9
171.11676	105057.2
172.12009	12240.3
173.09607	31751.9
173.13243	96995.4
174.09937	4588.5
174.13565	10486.3
174.3251	2485.3
175.07544	6692.7
175.11166	140841.2
175.14801	41741.5
176.11505	17481.4
176.1516	3388.1
177.09081	26029.4
177.12732	66799.6
177.16385	8308.3
178.13075	6335.3
179.08559	4178.6
179.1066	41336.6
179.14282	22972.6
180.10956	4508.2
180.14604	2817.7
181.08589	9541.6
181.10051	19509.0
181.12221	26014.5
182.03548	2789.0
183.10172	20668.2
183.11678	82258.2
183.13799	9843.7
184.12016	12300.4
185.09587	25979.8
185.13246	86585.4
186.09898	4306.8
186.13565	11559.8
187.11163	58076.8
187.14799	61865.9
188.11516	8341.3
188.15123	10705.0
188.728	2692.2
189.09088	14542.7
189.11206	7438.0
189.12721	68077.0
189.16373	36756.4
190.13074	6284.2
190.16679	5954.1
191.10652	41025.0
191.14268	20801.2
192.10977	4032.0
192.14597	3072.6
193.08577	22147.7
193.10104	5695.4
193.12221	113249.2
193.15858	4422.5
194.08922	4363.4
194.12543	16383.4
195.10191	13016.1
195.11668	40916.8
195.13774	13368.6
196.11987	4444.6
197.09564	3972.1
197.11717	12362.4
197.13237	63157.9
198.13582	10406.0
199.11174	17975.5
199.14786	63759.3
200.15143	11175.8
201.09084	3726.7
201.1272	76508.3
201.16356	34329.1
202.13065	10245.8
202.16702	6549.1
203.10635	13503.1
203.14291	52174.3
203.17923	8940.5
204.14638	4326.3
205.12227	81723.3
205.1586	21322.9
206.12561	16961.2
207.10181	14940.2
207.11676	17578.2
207.13791	32221.4
207.17438	4152.5
208.12103	3305.3
208.14052	4054.8
209.09587	4463.2
209.11716	16443.1
209.13225	41234.5
209.15349	3370.6
210.13571	4383.4
211.09621	5591.4
211.1116	19022.1
211.13283	13958.7
211.14799	50722.8
212.11511	5507.4
212.15169	8700.7
213.12714	49868.0
213.16342	42886.8
214.13103	6592.6
214.16714	7682.1
215.10649	3621.2
215.14314	39058.6
215.17914	21564.2
216.1463	5230.7
216.1823	2973.0
217.12202	22510.7
217.15845	21272.1
217.19441	4216.7
218.12624	3635.2
219.10185	8326.9
219.13785	99097.4
219.17403	4350.5
220.14131	20437.7
221.11745	12162.6
221.13268	16977.2
221.14439	3674.8
221.15352	31012.4
222.1208	6409.1
222.15685	3256.6
223.11108	3596.5
223.13287	37620.6
223.14835	36366.7
223.16943	4693.3
224.13605	8053.7
224.15154	8009.1
225.11206	6364.4
225.12718	11580.3
225.14856	9922.1
225.16373	49626.7
226.16736	3309.4
227.14288	28095.2
227.1796	24655.4
228.14606	4312.0
228.18269	5229.0
229.1223	23928.7
229.15869	31558.9
229.19545	12504.1
230.1256	5478.3
230.16177	5437.3
231.13792	66297.6
231.1743	11875.8
232.14113	9472.4
233.11719	3945.6
233.13295	12647.8
233.15331	30378.3
234.15666	5385.1
235.13301	7401.4
235.14803	22063.8
237.12773	6920.4
237.14848	34592.7
237.16359	31936.8
238.13344	2980.3
238.15219	4488.5
238.16716	4804.0
239.14305	19262.1
239.17932	24504.3
240.18271	4485.9
241.12285	4297.0
241.14375	7097.2
241.15848	26856.8
241.19518	16003.3
242.16211	4673.3
243.1382	8983.7
243.17409	31206.1
243.2108	3513.5
244.17813	5446.1
245.11674	5604.7
245.15343	20570.1
245.18987	15303.4
246.15698	4673.9
247.13272	58549.5
247.14781	12125.8
247.16899	17099.0
248.13638	10551.3
249.12741	4629.1
249.14841	42803.2
249.16362	20575.9
249.18457	5503.1
250.15141	10673.7
251.14294	18450.8
251.16426	12972.8
251.17926	18132.9
252.16783	5041.8
252.18253	4765.4
253.14668	4259.6
253.15872	24851.6
253.19481	16214.5
254.19939	3653.8
255.13789	5282.1
255.16255	3107.6
255.17384	16018.7
255.21085	14999.7
256.17776	5128.5
256.21371	5818.4
257.15353	12379.0
257.18991	11833.6
258.1571	4701.5
259.14816	5073.9
259.16922	44331.3
259.20511	4390.0
260.17252	10291.2
261.14905	6347.0
261.16351	14161.5
261.18524	18626.1
263.14291	5997.8
263.16531	5449.4
263.17914	17768.6
265.1434	23362.1
265.15854	9611.3
265.19492	16105.3
266.14713	6040.5
266.19858	4602.6
267.15887	10896.0
267.17432	17851.1
267.21082	4908.4
269.15363	20871.2
269.17551	4310.5
269.18979	16759.7
269.2265	3764.2
270.15704	6043.6
271.14786	4055.6
271.16934	34905.5
271.20535	7674.9
272.17203	8035.1
273.14877	4243.5
273.16318	5529.3
273.18494	16271.0
273.22134	6927.9
274.1879	3796.0
275.16403	18913.7
275.17923	9576.4
275.20062	15689.5
276.16779	4959.4
276.1825	3904.4
277.15866	6585.6
277.17966	15246.4
277.19504	11484.2
278.18381	5338.7
279.17422	10172.7
279.21082	8640.1
281.1904	13345.5
281.22641	4409.0
283.15399	3343.0
283.16922	6607.8
283.20529	18582.0
285.18521	6778.4
286.1875	3846.3
287.16434	45481.3
287.17859	4557.4
287.20038	14180.0
288.16745	6511.9
289.18027	37329.2
289.19479	6016.9
289.21594	3802.1
290.18332	5034.1
290.19867	3235.5
291.17426	7323.3
291.19504	8953.4
291.21091	13193.5
293.17447	8400.2
293.19025	6924.6
293.2265	3932.0
295.16888	5756.3
295.2056	9169.5
297.18411	12649.4
297.22098	9863.4
297.25742	3800.8
299.20047	29147.7
300.20395	5668.3
301.17978	8975.6
301.19583	5863.7
301.21597	25933.0
302.18332	3106.2
302.21881	4637.0
303.17426	3015.9
303.19507	9532.1
305.17459	125427.8
305.18896	4959.7
305.22571	7656.1
306.17798	38026.9
307.19165	4719.4
307.20569	10200.7
309.18497	7128.0
309.20444	4530.8
309.2215	10439.1
310.18796	4913.6
311.2009	16243.4
311.23715	5517.2
312.20325	5513.6
313.17978	14741.1
313.19604	5538.2
313.21597	13149.6
314.18362	3408.2
315.19528	25790.3
315.21118	4569.7
317.19168	3003.4
317.21033	9341.5
317.22653	4288.1
318.21378	4157.6
319.19061	8705.9
319.20697	5592.2
319.22488	4939.9
319.24237	5128.1
321.22092	10013.4
323.18372	5115.6
323.2009	7501.5
323.23682	7303.9
325.21609	17936.9
325.25281	9814.6
326.21942	3877.1
326.2554	4457.7
327.19519	9313.7
327.23059	7418.2
328.19858	3746.7
328.23453	4283.9
329.19119	3867.5
329.21042	15075.0
329.24774	3655.0
330.21423	4356.2
331.19016	17569.2
331.20728	3949.7
331.22659	8612.6
332.19382	4976.5
333.20557	7863.5
335.20142	4011.1
335.22037	4491.9
336.24225	3241.4
337.1991	4319.4
337.21735	4426.5
337.25211	7116.0
338.22018	3925.4
339.23196	10961.7
341.211	4700.9
341.24734	17048.9
342.25116	6117.1
343.22556	7019.0
343.26279	19249.5
344.26648	7155.8
345.20526	9427.1
347.22134	8696.8
349.19901	15486.7
351.23239	4788.8
352.23578	5761.1
353.21078	5316.8
353.24667	5215.3
355.22632	7863.8
355.26276	4860.0
357.22134	4497.2
357.24112	6698.9
359.25748	8524.1
361.25311	5385.9
361.2738	8650.9
362.90417	3100.4
363.21356	3761.9
363.23257	4241.6
363.26764	4934.8
365.21042	4538.5
365.24826	4877.4
365.28317	3748.2
367.20926	6109.0
369.2428	9387.3
371.22049	4057.1
371.25693	6161.9
373.23633	4329.0
374.23785	3256.9
375.27097	3506.5
377.24936	3722.2
379.22528	6260.1
379.26321	6403.9
381.2417	10239.1
381.27823	7245.9
383.25684	4278.6
385.2377	3289.0
387.25116	4453.0
389.24829	4567.0
389.28348	3719.1
391.29953	3875.1
393.27795	6818.0
395.25748	4137.1
395.29401	5849.6
397.23654	4344.2
397.27167	3448.0
399.25314	8288.0
405.24136	4004.0
405.31601	3536.3
407.258	12232.8
407.29382	14355.3
408.29727	3728.9
409.27368	3637.4
409.31009	6273.1
411.28848	4640.1
417.28003	3298.1
419.29391	6337.0
423.25156	13667.4
424.25635	7305.1
425.2677	18118.5
425.30313	6761.9
429.29913	6868.7
433.31015	4412.1
437.30533	6628.8
439.28339	6517.7
441.26352	8594.0
442.26288	4461.9
443.27924	8992.1
444.31876	3156.5
445.19684	2740.3
447.34772	4423.0
453.29782	2976.1
459.32626	4359.7
461.30682	3040.6
471.28918	3331.7
475.26984	4153.0
477.33829	3256.1
479.3157	3848.7
481.32971	3574.4
487.32013	4355.1
489.29898	14974.0
489.33331	4616.4
491.31503	4305.6
493.33038	5207.1
494.336	3479.0
503.35031	6513.8
507.30838	19954.3
509.32553	4653.9
511.34198	3485.6
515.35168	3684.6
519.34656	3441.3
525.32166	15603.4
529.47577	2922.0
535.37946	4705.8
536.38153	6529.6
537.39404	3344.6
542.2099	3153.1
543.33105	7009.6
549.35626	3156.9
553.38721	3156.6
561.39166	3739.1
571.37677	3303.3
573.12933	3158.4
598.24713	2862.9
607.40192	4706.4
608.40295	3070.0
609.42084	3361.0
613.42505	3937.2
619.43262	6470.5
625.41461	3967.9
647.42847	4508.3
656.4422	3152.7
679.4696	4314.2
783.50421	3154.9
784.87183	3433.7
831.55475	15624.1
832.55872	3220.7
841.55249	4331.0
848.5481	4547.1
849.56464	34614.1
850.5686	8938.3
852.25342	3594.6
862.11261	3325.6
866.56055	7463.5
867.57532	45719.9
868.57935	17519.5
880.84552	3146.5
884.57538	6668.8
885.58539	48353.6
886.58771	14943.2
902.58264	4992.6
903.5965	34468.7
904.59808	9436.1
920.59399	3790.0
921.60321	11880.2
939.61102	3154.8
961.56482	4221.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZU
PEPMASS=1013.675181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 586.4062) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZU
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZU
SCANS=4391
ADDUCT=[M+H]+
EXACTMASS=1012.667881000343
FORMULA=N/A
SPLASH=splash10-0a4j-0931000000-326de62c87ef7de3d37c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.53255	2380.9
105.06984	78130.3
107.04906	13515.7
107.08546	126675.7
108.08878	2848.6
109.06473	62374.2
109.10112	54151.2
110.10444	5187.6
111.04395	4420.9
111.08035	44632.8
113.05968	5253.7
113.09583	9694.8
114.3209	2287.8
115.05378	4180.7
117.06976	29632.1
119.04919	3258.1
119.08547	91448.1
120.08833	2904.3
121.06469	27289.4
121.10104	78221.4
123.0803	80682.4
123.11665	23505.9
124.08379	2990.1
125.05971	8697.6
125.09599	61560.5
127.07519	14258.2
128.06184	7798.7
129.06972	17264.5
129.09117	3217.1
131.08539	56443.8
133.06467	8480.5
133.10106	118558.2
134.10423	5990.4
135.08029	47518.5
135.11671	57082.3
136.08389	3252.9
137.05956	10733.1
137.09605	39761.8
137.13235	14664.9
138.09918	3386.6
139.07518	15113.0
139.11162	10263.7
141.06982	6611.8
141.09085	9766.9
142.07777	5007.1
143.0699	2990.1
143.08548	46739.9
143.10649	31659.7
145.0645	4064.4
145.09552	5298.2
145.1011	106119.7
146.10434	6118.8
147.08031	25003.9
147.1167	91202.5
148.11998	5552.5
149.09608	34987.9
149.13231	26906.1
151.07532	16305.4
151.11162	25541.2
152.51724	2732.4
153.06961	2772.0
153.09102	22935.5
153.12721	5776.9
155.08524	9353.7
155.10643	11310.6
157.1011	49256.3
159.0802	8702.0
159.11673	115886.3
160.11995	5639.0
161.09595	39747.6
161.1324	69343.5
162.09949	2844.9
162.13574	4722.0
163.0753	5985.5
163.11168	55818.2
163.14822	13297.3
164.11511	2622.6
165.09102	18632.5
165.12727	27006.9
167.10654	18714.4
167.14246	3163.2
169.08557	3405.6
169.10106	30943.8
169.12236	7354.2
171.08034	4314.7
171.10149	16010.3
171.11673	67808.6
172.11998	3085.0
173.09615	18783.8
173.13245	57609.2
175.11168	37993.2
175.14812	32404.5
177.09091	7073.0
177.12724	48161.2
177.16368	5057.8
179.10677	24410.4
179.14294	15463.3
179.14986	3038.8
181.101	9786.5
181.12199	11010.7
183.10136	12145.5
183.11671	31920.8
183.13728	3791.3
185.0959	7667.3
185.13239	68696.5
186.13591	4610.7
187.11154	23020.0
187.14803	46010.7
188.1147	3068.6
189.09052	4549.1
189.11226	4582.3
189.12711	40497.4
189.16362	19461.7
190.16672	3977.2
191.10655	28562.4
191.14308	15512.9
191.17937	3026.9
193.10063	4168.5
193.12212	29190.8
193.15874	3818.6
195.10188	3858.3
195.11667	21635.5
195.1378	8894.3
197.09557	2622.9
197.11719	9501.8
197.13237	42088.4
199.11145	9676.8
199.14792	41940.6
200.11588	2212.1
201.12715	33271.3
201.16364	17262.5
203.1064	7004.2
203.14293	30117.7
203.1794	6490.5
205.12218	26693.1
205.15834	10987.7
206.12517	2972.3
207.11627	4522.1
207.13777	23181.1
209.11716	7602.6
209.13239	26066.4
209.15311	4567.5
211.11203	4446.7
211.13268	6561.2
211.14798	37616.2
212.15123	3225.3
213.11163	3049.2
213.12737	26718.9
213.16365	30255.7
214.16827	2894.9
215.14288	26593.2
215.1797	16203.9
217.12213	9447.3
217.15852	9843.0
219.138	28788.9
219.17393	7499.5
220.14148	3006.1
221.11664	3577.4
221.13274	12254.4
221.15366	20036.0
223.13303	6941.4
223.14812	20215.7
224.45349	2583.0
225.12703	6894.5
225.14804	4341.5
225.1638	31568.5
227.14275	16492.9
227.17903	21404.0
229.15851	18293.6
229.19531	7056.9
231.13788	32282.0
231.1743	12844.7
233.13235	3580.3
233.1537	19522.3
235.13235	3978.2
235.14783	13675.8
236.15276	2479.2
237.14914	22619.6
237.16309	20076.3
237.86842	2723.0
239.14273	9405.2
239.17896	24597.9
241.15868	16868.6
241.19524	6903.3
243.13829	4286.5
243.17415	23590.1
243.21085	2641.2
245.13354	2595.5
245.15379	7466.7
245.19003	9074.3
247.13269	4596.3
247.14827	4158.7
247.16942	6535.4
249.14842	25478.1
249.16383	10428.6
251.14275	7486.4
251.16422	10565.4
251.17789	12516.0
252.18234	2829.4
253.15854	16666.4
253.19498	16498.2
255.17401	17411.7
255.2106	5997.7
257.15414	5802.3
257.18973	8091.4
259.16888	16265.8
259.20593	4545.7
261.16348	7347.6
261.18481	12031.1
263.16406	4381.8
263.17905	10046.7
265.14398	3093.8
265.15878	5334.2
265.18137	3201.0
265.19424	13326.9
267.16068	4971.3
267.17419	9735.4
267.21036	6675.7
269.15372	3066.7
269.19	7707.4
269.22668	3823.9
271.16925	24736.6
271.20502	9265.0
273.18478	15324.4
275.16422	3480.3
275.17841	4587.5
275.2005	7960.7
277.17914	10340.2
277.19495	7528.6
279.17429	7645.6
279.21005	5888.3
281.19025	8478.5
283.16919	3679.6
283.20569	11834.1
285.18451	6007.9
285.22131	8787.2
286.18665	2984.2
287.16397	6103.6
287.20059	8277.3
289.1795	27304.6
289.19507	7288.0
289.21548	3026.1
291.17487	4046.2
291.19492	9723.4
291.21033	6056.7
293.18997	6426.0
293.2262	11124.5
295.20523	11893.1
297.18494	11992.2
297.22147	9211.8
299.2005	10752.3
301.19586	3156.0
301.216	12536.4
303.19531	7495.2
305.17462	3877.3
305.21008	3818.7
305.22617	4038.2
307.19	17406.5
307.20526	4080.8
307.24197	4140.1
309.22104	8759.8
311.20074	10375.7
311.23657	5985.3
311.25363	2752.5
313.21649	9849.3
315.19476	13047.8
317.21112	8111.8
317.22702	4389.7
319.20596	6040.7
319.22516	3872.8
321.2056	6290.7
321.22162	7418.1
323.20117	3511.1
323.23682	5985.1
325.21603	6580.1
325.25174	5651.2
327.23163	7894.6
329.21091	13313.1
329.22803	3279.5
329.24689	4216.6
331.20673	3820.9
331.22617	5221.0
333.20557	16347.2
333.2413	2723.8
335.23718	4484.6
337.21677	5306.9
337.25266	4267.4
339.23148	7625.3
341.24753	6854.4
343.22617	6068.3
343.2627	10399.2
345.22092	3338.8
345.24109	3700.1
349.25287	5326.9
351.21405	5936.3
351.23279	5755.0
351.2663	5008.6
353.2478	6969.1
355.22635	5218.2
355.26202	3306.1
359.25784	4424.8
361.27261	3689.4
363.23126	5904.1
363.26901	4167.4
367.22644	3274.1
367.26352	3134.7
369.24194	5355.8
371.25757	7877.2
379.2623	3443.6
381.24185	5258.5
383.25815	3149.1
387.25211	3745.1
391.29706	3057.3
393.27869	6900.0
395.25909	5487.2
395.29474	7574.6
399.25223	3139.0
405.27872	4826.1
407.25723	8952.7
409.2731	4157.8
409.31042	4373.2
411.29022	4767.4
413.26617	3245.7
419.29373	4519.6
421.30829	4915.1
423.29196	5066.3
425.26901	9353.0
437.30508	3093.8
439.32025	3605.5
441.30191	2713.8
443.28018	4632.5
455.29263	4844.1
461.34122	4732.0
463.32077	4897.1
473.30591	8229.3
481.3298	4790.0
485.34128	4509.0
491.31302	12836.0
509.32501	18037.9
515.35028	3331.1
519.34711	3435.2
527.33484	5034.0
545.34717	3442.0
599.18433	2713.6
663.47229	3387.3
670.46521	3230.9
673.3902	3148.7
715.48615	3380.3
733.49951	3206.9
754.14655	3542.0
815.55609	5173.6
833.57422	13286.6
834.57251	7032.8
851.58112	31307.7
852.58301	12318.9
869.59167	34855.6
870.59644	15942.8
887.60229	28725.8
888.604	8689.3
905.61523	11944.4
923.62427	5952.8
941.63422	2989.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZV
PEPMASS=1038.562766
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 611.2938) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZV
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZV
SCANS=4392
ADDUCT=[M+H]+
EXACTMASS=1037.55546619174
FORMULA=N/A
SPLASH=splash10-006t-0973101000-fe60675ca356a61291a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.0474	10196.3
101.02351	11506.9
101.05973	31343.0
103.0542	35242.1
104.07074	14484.2
105.03382	12143.5
105.06993	499782.7
106.07346	14845.5
107.0492	258646.9
107.08556	410280.9
108.05218	9512.8
108.08895	22222.6
109.02843	17522.6
109.06481	120277.5
109.10123	423176.2
110.10446	15572.9
111.04411	87510.2
111.08053	96933.1
113.02312	44362.2
113.05971	275349.7
113.09608	106434.2
115.03903	22738.7
115.05416	67441.9
117.06989	446078.2
118.0731	25390.0
118.07748	9695.7
119.04922	80995.2
119.08559	506616.7
119.0899	24398.2
119.31544	9836.8
120.0887	13738.8
121.0285	29223.7
121.06481	184979.1
121.1012	304282.8
122.06807	12906.6
122.10461	12190.1
123.04405	218907.4
123.08038	187434.2
123.11689	173691.8
125.05963	66210.9
125.09615	311896.9
126.09966	16474.8
127.0388	21753.1
127.07538	28847.3
127.08324	9680.2
127.11165	18999.1
128.06203	63365.6
128.07077	22233.3
129.05455	77474.2
129.06989	433975.8
130.07344	16446.4
131.04921	69276.3
131.07033	86542.9
131.08554	478905.3
132.08902	17412.1
133.0648	304413.9
133.10118	308142.8
134.06798	18947.1
134.10435	18520.8
135.0441	65780.0
135.08044	297659.7
135.11681	317738.7
136.08366	12442.4
136.12048	20621.7
137.05978	203203.2
137.09607	86261.2
137.13248	38939.3
139.03915	64435.4
139.07536	145118.1
139.11179	39489.9
141.05455	165589.2
141.0699	197761.0
141.09103	36159.6
142.05811	12207.0
142.07787	18580.0
143.04935	26427.7
143.07027	16000.4
143.08557	482540.1
144.0889	27937.6
145.0648	173676.0
145.1012	451282.9
146.06827	11127.7
146.08118	218834.8
146.10446	12879.8
147.04419	71347.5
147.08041	292836.8
147.08617	14567.6
147.11115	14926.3
147.11687	281254.1
148.08365	26418.0
148.12019	20226.6
149.02371	10851.6
149.05983	133332.2
149.09621	131091.1
149.13251	63513.0
151.03906	96013.8
151.07539	292930.5
151.1118	209064.1
152.06197	14527.4
152.07867	10743.3
153.05469	54691.0
153.06995	47738.9
153.09119	64730.1
154.07771	11206.3
155.07034	163299.8
155.08553	302682.7
156.08859	14477.6
157.05016	10129.2
157.06496	130934.0
157.08626	11452.9
157.10129	365889.8
158.10452	21753.9
159.04427	28013.0
159.06549	43935.5
159.08052	143224.4
159.11688	300492.5
160.12047	15338.9
161.04433	10581.0
161.05983	121023.8
161.09624	127360.6
161.13255	251255.9
162.09889	10718.8
162.13567	13709.6
163.03911	16759.7
163.07538	233766.4
163.11186	50223.5
163.14835	39716.9
164.09198	80567.2
165.05472	72187.8
165.06975	45753.0
165.09108	165411.2
165.12738	21340.8
166.07773	20379.1
167.07034	208066.4
167.08551	199743.0
167.10718	24179.6
168.08902	14894.5
169.04958	18198.8
169.06491	34122.3
169.08618	102369.1
169.10124	385868.4
170.10991	11164.2
171.04417	11281.8
171.06525	10557.3
171.08035	169129.8
171.11687	428769.5
172.08397	9946.1
172.12015	31707.1
173.05977	101416.2
173.09615	201141.5
173.10309	16838.8
173.1326	277189.6
174.03487	12195.6
174.09895	8780.0
174.13597	22885.8
175.0394	16721.1
175.07539	287620.0
175.11176	58174.2
175.14816	110988.4
177.05437	60754.3
177.091	114029.2
177.12746	55390.9
178.0948	12113.6
179.07042	185786.8
179.08562	132316.5
179.10657	25438.6
179.1434	17065.9
180.09323	10532.7
181.06479	32961.9
181.08603	154446.1
181.10123	312609.4
181.1221	31085.1
182.10388	17918.5
183.08052	96912.3
183.11688	388390.1
184.12056	30741.5
185.05986	36430.1
185.08095	27249.0
185.09625	115102.1
185.13254	332807.0
185.14085	15838.9
186.09949	10242.4
186.13568	32630.5
187.07535	107236.3
187.11182	133554.4
187.14809	172614.9
189.05424	15535.6
189.09103	200566.6
189.12752	41411.0
189.16391	41004.5
191.07031	203826.0
191.08537	31068.9
191.10661	172389.0
191.14265	14625.4
192.07314	11910.3
192.10924	12958.5
193.08604	338680.7
193.10092	168266.5
193.12291	10256.6
194.08966	21707.6
195.06511	24575.4
195.08061	62066.7
195.10287	55596.1
195.11681	344837.3
196.11986	11450.9
197.06015	18341.3
197.08101	188446.6
197.09569	125660.5
197.11803	16454.7
197.13246	372575.5
198.08365	15157.1
198.09889	15450.1
198.13594	29776.1
199.07527	123648.5
199.09656	104067.1
199.11148	99649.5
199.14813	361375.3
200.15161	38808.4
201.05472	30387.7
201.09088	180606.9
201.12715	73595.7
201.16376	116121.6
203.07034	43020.0
203.08533	10399.6
203.1067	85006.6
203.14316	14295.8
203.17976	19018.4
205.08607	60198.6
205.10115	93615.4
205.12234	26502.2
207.0649	30559.5
207.0806	22456.2
207.1019	234335.7
207.11687	212166.4
207.1382	12757.7
208.0885	9434.3
208.10483	19526.8
209.0598	13152.1
209.08095	264394.3
209.09589	92724.9
209.11787	69561.0
209.13249	321416.6
210.08495	16026.0
210.13594	13904.5
211.07535	40007.6
211.09666	198724.0
211.11165	94223.7
211.1384	19942.6
211.14822	294635.3
212.09984	12663.4
212.15166	28552.4
213.09093	130238.3
213.11211	26997.7
213.12737	104809.9
213.16386	205328.7
214.09483	11587.8
215.07034	13552.2
215.0914	34396.9
215.10689	216586.5
215.14276	49779.3
215.17909	44947.1
216.11031	11714.8
216.18336	11754.5
217.08614	182050.4
217.10078	58207.2
217.12231	61426.0
217.15889	19718.8
217.1945	11095.9
218.08881	10905.7
219.06529	18338.3
219.08093	12604.6
219.10172	200916.9
219.11703	152169.6
220.10535	14986.3
220.12117	14141.4
221.09616	96601.2
221.11691	14566.5
221.13261	251090.6
222.13594	25363.4
223.07544	44539.8
223.0968	21922.0
223.11195	109390.4
223.14832	256270.4
224.15263	13077.8
225.07661	10294.8
225.08017	13283.3
225.09106	113890.6
225.10138	22391.1
225.11221	238647.8
225.12766	87146.9
225.16394	229378.8
226.11531	12480.1
226.16733	20352.5
227.07037	14853.9
227.09145	16910.4
227.10689	96054.7
227.12804	15575.0
227.14342	60730.8
227.17949	118098.0
229.08641	66230.2
229.10765	179278.5
229.12143	50708.4
229.15875	25245.1
229.19536	22552.3
230.11034	14395.5
231.10173	85146.4
231.11705	87246.0
231.1378	17546.9
231.17484	38367.4
233.08102	12252.1
233.09621	46960.0
233.1174	212139.7
233.1326	166768.6
234.12033	21491.1
234.13747	12487.7
235.07635	19576.3
235.09666	160253.4
235.11176	63062.4
235.13327	41248.8
235.1483	176984.0
236.15118	11797.0
237.0759	12639.3
237.09122	74952.2
237.11255	83722.3
237.12659	65433.9
237.16396	216047.3
238.16707	18926.7
238.78572	9966.9
239.1068	122690.8
239.14323	85163.3
239.17952	158113.4
239.19135	12991.6
240.10988	19640.6
240.18533	14093.2
241.08629	66791.1
241.09778	10745.6
241.12215	99798.1
241.15907	49797.6
241.19492	104293.3
243.10175	193287.9
243.11705	47251.0
243.13728	53243.9
243.17458	42186.5
245.08086	20348.4
245.11748	62048.3
245.13257	113539.4
245.18968	11974.3
246.13864	12938.1
247.09692	25920.0
247.11208	58757.6
247.13385	22956.6
247.14812	149229.4
248.15341	16910.3
249.09114	60932.0
249.11235	49987.9
249.12772	77843.9
249.16391	167091.1
250.16785	23527.4
251.10739	111814.9
251.12801	226310.7
251.14311	85810.7
251.1795	181733.1
252.13115	10551.2
252.18364	22325.6
253.08589	25645.4
253.10721	112116.2
253.12241	73158.0
253.15872	60055.1
253.19507	102393.1
255.08992	10132.8
255.10266	48232.4
255.1225	51972.8
255.13806	50637.4
255.17418	38389.8
255.21065	13263.2
257.08148	16221.3
257.09644	18687.0
257.11743	147093.6
257.1326	81701.2
257.15366	21438.9
257.18985	39122.5
258.134	21268.2
259.09641	38392.2
259.11185	30435.4
259.13348	52361.5
259.14828	108661.0
260.15155	12019.1
261.11255	408450.5
261.12762	64808.4
261.16391	129876.2
262.11536	28524.3
262.16818	10869.4
263.09256	17479.4
263.10693	57165.0
263.12799	77312.1
263.14322	85418.8
263.17978	127601.1
264.14688	10362.0
264.18314	10280.9
265.1225	88453.3
265.14523	11989.9
265.15869	50886.7
265.19507	126394.8
266.20056	18714.6
267.10208	181533.6
267.11621	20884.1
267.13754	64066.6
267.17413	60288.5
267.21082	56486.0
268.1051	24962.2
269.11765	81510.7
269.13818	181424.5
269.15332	32737.0
269.19	129853.9
270.1412	21606.8
271.09641	30490.3
271.11774	62777.8
271.13312	58382.4
271.14633	89128.6
271.16953	20137.0
271.20569	21678.6
272.15564	11601.5
273.112	42474.0
273.12775	53451.5
273.14908	15425.5
273.16367	132215.2
274.16946	12571.8
275.10681	29907.5
275.1279	62083.3
275.14328	77165.5
275.16495	9416.1
275.1792	146563.5
276.14456	97975.7
276.18396	16688.8
277.10663	27670.4
277.12259	72473.5
277.14395	28942.1
277.15729	53739.7
277.19519	116516.6
278.19998	17327.7
279.12308	723887.2
279.13794	87244.1
279.17404	57380.4
279.21051	45486.3
280.12637	60255.1
280.13919	11808.4
281.11826	66344.2
281.13522	30735.6
281.15393	40005.2
281.19037	35330.3
281.22775	10570.0
283.09683	17006.9
283.11163	13765.4
283.1329	53060.9
283.14886	60877.5
283.17044	22664.0
283.20569	41413.1
284.1543	16829.9
284.20969	15917.2
285.11246	333918.9
285.12793	30429.4
285.14816	40659.2
285.16403	107302.4
285.22144	27962.1
286.11618	24537.8
287.10626	18572.4
287.1279	68685.3
287.14471	64134.7
287.17911	72801.9
288.1507	11720.7
289.10693	30779.6
289.12271	54353.6
289.14352	37304.7
289.15909	58953.5
289.19492	99120.0
291.12271	20144.9
291.13843	66541.4
291.1601	12409.0
291.17441	62819.9
291.21066	101960.6
292.14319	12463.0
293.11716	30136.5
293.1377	33352.1
293.15402	65597.6
293.18985	30667.6
293.22647	32909.3
294.15506	109107.2
294.1918	11481.3
295.09705	16630.7
295.11844	15361.5
295.13306	60606.4
295.15158	34069.1
295.16946	31813.3
295.20618	34089.0
297.13342	1226977.8
297.14737	64694.5
297.1636	46657.2
297.18494	38791.2
297.22211	14853.8
298.13675	83123.1
298.16971	12449.1
299.1275	37554.3
299.14432	46753.8
299.16397	21676.9
299.17917	57718.8
301.10696	41157.9
301.12259	30021.9
301.14383	67577.5
301.15915	57477.4
301.19504	53793.2
303.1228	565432.3
303.13818	63153.8
303.15921	36638.2
303.17398	76064.5
303.21112	40290.0
304.12619	39922.3
304.14224	15350.5
305.11728	16811.1
305.13794	35730.7
305.15393	73667.0
305.18982	43502.0
305.2265	21812.8
306.15762	11978.9
307.13318	47105.2
307.14996	25035.4
307.16983	42085.5
307.20621	25972.9
307.24234	11557.0
309.12802	15554.4
309.14853	52014.9
309.16519	23856.2
309.18439	22614.2
309.22092	56852.6
311.1275	34822.0
311.14386	28696.5
311.16422	27755.0
311.18002	60388.1
311.20065	20689.7
313.10754	51673.6
313.12427	19622.8
313.14359	43217.3
313.16284	74041.1
313.19492	78331.0
314.16614	14447.6
314.19922	15902.2
315.1225	30929.8
315.14273	92620.6
315.15927	35271.7
315.17294	56093.4
315.21094	69045.0
316.21439	11685.7
317.11813	18170.2
317.13779	27493.5
317.15396	65317.1
317.17441	19990.4
317.19	58492.5
317.22601	61999.4
319.11722	50690.8
319.13318	39565.4
319.15262	18914.8
319.16965	67924.6
319.20514	53410.6
321.13327	832261.6
321.14807	54540.5
321.16577	21060.3
321.1839	92519.5
321.22159	24632.4
322.13663	63229.1
322.1713	12767.1
323.12775	21484.6
323.14719	36614.2
323.16449	34024.6
323.18005	37795.0
323.19781	15612.2
323.2374	12126.5
325.12393	13079.5
325.14331	34362.5
325.15948	30194.3
325.18005	27092.1
325.19601	36333.9
325.21509	12050.0
327.1221	18202.8
327.1384	24800.8
327.15894	37065.7
327.17474	42125.8
327.21088	56779.0
327.23059	18376.6
329.13779	30852.2
329.15585	59547.8
329.17444	20888.9
329.19031	41939.7
329.22742	24482.0
331.11719	101359.2
331.13245	11773.7
331.1532	26099.7
331.1705	83317.1
331.20636	36244.7
331.24265	16492.0
332.17511	11842.5
333.13297	28192.1
333.14975	48573.0
333.16632	22062.9
333.18475	43714.3
333.22171	30791.3
334.189	10190.2
335.16428	51127.1
335.1839	30220.3
335.20239	55003.1
335.23642	104912.5
336.18683	17281.5
336.2056	11277.7
336.24112	16545.3
337.12686	43519.1
337.15976	23656.7
337.17975	40197.0
337.19611	24711.7
337.21484	15554.7
337.25272	14109.4
338.20139	12172.5
339.12344	15728.0
339.14337	333088.6
339.15915	28042.8
339.19537	43261.8
339.21326	19475.1
340.14749	29235.8
341.13803	29360.1
341.155	23045.3
341.17477	32173.8
341.19308	53216.5
341.22696	41572.5
343.13483	15488.7
343.15207	21347.5
343.1713	57481.3
343.20633	19796.9
343.24191	22987.7
344.17368	12721.6
345.1489	37561.5
345.18732	47670.9
345.22205	37650.3
347.12985	13485.3
347.14819	21345.1
347.16687	55151.4
347.20102	44110.0
347.23843	12722.1
349.12753	149385.6
349.14337	13909.1
349.17758	47408.0
351.15884	41230.1
351.1759	23515.3
351.21127	31993.5
351.23108	16657.8
353.15488	22438.7
353.17426	40111.9
353.19101	31500.3
353.2103	18085.4
353.22726	31064.3
353.24814	84753.1
354.25156	18878.0
355.15311	27907.7
355.17035	29339.6
355.18845	23433.7
355.20847	50520.8
355.24265	23309.6
357.13217	26420.5
357.15173	20385.5
357.16879	18505.6
357.18628	32193.6
357.22238	27472.5
357.25818	15403.7
359.14713	21184.9
359.16495	39552.4
359.20187	93182.9
359.23706	38221.3
361.14444	15339.5
361.18051	53119.7
361.21652	65253.8
361.25305	28859.9
363.15924	24841.1
363.19595	47777.9
365.17441	36048.0
365.19336	14737.0
365.21143	30374.5
367.13531	54643.2
367.20761	18974.7
367.24207	13556.5
369.13306	11706.3
369.16946	40876.2
369.18625	31575.0
369.22284	52054.8
369.25867	19153.4
371.14853	35317.9
371.16626	22220.6
371.20111	37072.9
371.23795	26939.9
373.14465	14816.0
373.18069	21009.7
373.2178	59959.1
373.25253	17054.7
375.14108	14985.9
375.16171	18460.1
375.19424	20771.9
375.21368	13069.5
375.23273	34159.0
377.17664	24231.7
377.20859	75060.0
377.24719	101202.4
379.1543	40933.1
379.19064	35909.7
379.2269	26207.2
379.26343	14833.3
381.16943	28812.6
381.18906	20574.4
381.22202	30432.9
382.18994	11420.4
383.14771	21104.5
383.2038	52913.8
383.23758	14923.7
385.16446	39546.2
385.21716	45571.5
385.2522	18357.5
387.15826	14052.7
387.17761	20875.9
387.19794	21340.0
387.23187	79938.3
389.15729	27056.5
389.17648	25733.9
389.21133	27004.0
391.15335	16904.0
391.19083	18517.5
391.22714	15488.3
393.16779	46093.6
393.2226	16172.9
395.2023	19442.3
395.23737	23859.5
395.25772	22059.8
397.16254	51100.3
397.21808	86037.9
397.25244	36342.2
398.25662	12603.5
399.1788	19590.6
399.20004	12647.8
399.23224	57815.3
401.21252	52752.9
401.24741	26030.3
403.17465	30776.4
403.22729	21575.8
403.26593	14893.6
405.16754	21924.6
405.19006	39014.3
405.21945	16684.9
405.24179	61704.6
406.24838	14065.8
407.18457	42354.0
407.22128	20566.1
409.16437	24952.3
409.21646	22615.9
411.17764	56795.0
411.23108	19908.3
411.26944	17080.1
413.21088	30520.3
413.24673	63133.4
415.17487	64041.7
415.2269	86104.6
415.26334	31813.2
417.20737	16111.5
417.2428	34913.9
419.16968	24385.2
419.22302	21623.8
419.25974	23864.6
421.2356	18895.8
423.20239	25814.1
423.23129	38946.6
423.25223	17325.2
425.1951	61242.0
425.24686	50180.4
427.17572	29716.9
427.22662	22438.6
427.2645	15355.2
429.18802	58608.2
429.24011	19134.7
431.22263	27502.1
431.25919	23715.4
431.63226	10421.2
433.18567	37250.5
433.23868	37485.4
433.27118	11736.5
437.28171	15783.1
439.22733	18903.4
439.26361	37647.0
439.2973	11012.1
441.21277	15949.6
441.24091	105031.5
441.27084	11895.2
441.28354	10850.2
442.24667	14230.4
443.20493	46189.1
443.25647	53990.2
445.18692	28781.6
445.23865	18139.3
445.27475	33194.8
447.20151	42229.7
447.34717	17318.4
449.24576	18707.9
451.19614	24501.2
451.22687	22660.1
451.2579	15843.9
453.24234	25780.0
455.26141	10248.5
457.27362	37365.6
459.25305	118976.7
459.28659	15119.9
460.25644	25588.4
461.21625	22570.8
461.27011	43381.5
463.19467	17893.7
463.25906	13387.1
465.27872	37530.3
467.25775	29284.2
469.23685	29074.8
471.25232	13786.5
473.23428	15192.1
475.28488	30854.0
477.22983	15365.9
477.26395	49959.2
479.25558	19055.8
481.23883	14583.4
481.27344	52098.5
481.30673	13810.5
483.25577	17202.7
483.29001	64343.4
484.29355	15465.2
485.26932	28231.1
489.27975	54336.3
490.28351	17536.7
491.24307	21931.5
491.2948	18146.9
493.27274	31850.8
494.2746	11749.0
495.23837	15757.4
497.23285	23098.4
497.26797	14972.4
497.3056	19757.8
499.28339	40476.2
501.26608	16948.2
501.30066	75952.8
503.27936	13578.8
507.25339	23983.5
507.28949	110749.9
508.2944	22330.6
509.26385	14664.8
509.30539	40237.3
511.28351	53610.7
513.25049	29839.4
515.24213	17175.6
517.26923	54770.9
519.31421	13385.3
523.24762	21835.0
523.2829	14447.3
523.32184	12036.3
525.26154	20899.0
525.29913	118880.4
526.30182	16740.7
527.28052	13346.1
527.31396	43136.0
529.25256	10597.1
529.29517	29032.3
531.26202	26704.2
535.28406	133937.7
536.28827	30459.9
539.27472	13290.3
541.2569	22242.9
543.27399	27121.7
543.31116	89899.9
544.31555	13793.8
545.271	26602.0
545.32465	21952.5
547.30945	14101.5
551.3136	15390.4
553.29504	255945.3
554.29816	50447.6
555.3147	12068.6
559.26984	12028.8
561.2851	22696.4
561.32361	23867.7
563.27887	21588.0
565.33099	16806.8
567.34644	20113.7
569.32581	15083.2
571.30566	257594.5
572.31183	45875.9
573.33087	14818.8
575.30676	19722.0
578.33551	11061.1
581.2887	53440.7
582.29315	11916.2
585.35791	27598.7
587.29871	13383.8
589.3161	168559.8
590.3205	45024.4
591.34589	31444.9
593.32208	43576.4
593.36627	16377.6
595.34082	22793.2
599.30017	58920.4
600.30383	13912.8
601.32886	32732.0
602.33142	18248.9
607.32715	90406.5
608.32971	16856.4
609.35889	54794.3
611.33203	50023.6
611.37769	18788.1
613.35553	12868.0
617.30908	49040.2
618.31659	14549.5
619.34094	79073.2
620.34412	15050.9
625.33514	19554.5
627.36816	42197.1
629.34186	44370.1
629.38605	39724.2
630.34717	15972.1
631.3645	13675.3
635.32251	37183.5
637.3526	196830.6
638.35608	35634.2
645.37701	20408.4
647.35364	28351.1
647.40295	46756.8
653.33295	14856.4
655.3631	341210.2
656.36627	88172.3
665.36261	20441.5
665.41162	22546.0
673.37372	473505.7
674.37701	111824.6
683.41864	14275.3
691.3844	431577.3
691.44482	22450.2
692.38788	141476.3
701.42639	11733.4
709.39441	170165.5
710.39893	38912.5
718.28778	10723.3
727.40564	96233.5
728.40936	32724.2
745.41516	24982.0
792.46814	13023.0
828.48322	12889.0
890.48291	17224.7
908.49829	17885.1
1038.56055	43906.4
1039.57043	18577.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZW
PEPMASS=1038.563085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 611.2941) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZW
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZW
SCANS=4393
ADDUCT=[M+H]+
EXACTMASS=1037.555784678396
FORMULA=N/A
SPLASH=splash10-052b-0972001000-b5b0a77bfbc970232136
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05433	7296.7
105.06998	51082.2
107.04922	25401.7
107.0856	70183.9
107.0891	4328.7
108.08864	3323.6
109.02844	2818.5
109.06487	10341.3
109.10129	42558.8
111.04434	12860.7
111.08057	8767.2
112.07554	2586.9
112.85635	2571.1
113.05975	33289.4
113.09608	12889.3
115.05408	6422.9
117.06994	39505.1
119.04923	5815.0
119.08567	47492.2
121.02821	3173.5
121.06496	20972.5
121.10128	36438.5
123.04411	18908.8
123.08051	17609.5
123.11698	19305.9
125.05963	2777.8
125.09626	36720.8
126.83796	2353.2
128.062	3450.1
128.07068	6034.3
129.05469	5237.8
129.0699	28359.9
130.07304	3286.3
131.04922	8944.6
131.0704	16665.2
131.08556	46283.1
133.06483	29319.3
133.1012	36271.5
135.04416	10314.2
135.08057	25272.1
135.11688	46948.1
136.12035	2540.4
137.05974	15014.8
137.09613	7701.4
139.07553	18572.1
139.11183	4266.6
141.05463	12243.9
141.07008	18561.3
142.07817	3180.4
143.08569	36806.3
145.06487	13353.1
145.10127	44970.8
146.08124	59493.4
146.10446	3145.4
147.04434	2905.8
147.08028	18601.4
147.11694	23542.6
149.05981	8058.8
149.09627	10030.4
149.1326	9535.0
151.039	6996.9
151.07553	21829.5
151.11183	31694.0
153.0546	4420.9
153.06976	4620.5
153.09126	3456.4
155.07042	10793.4
155.08562	30417.2
157.06505	11519.6
157.10133	31245.0
159.0652	8628.9
159.0806	15943.3
159.11697	32079.2
159.92888	2720.6
161.05983	9287.4
161.09619	10686.8
161.13258	47652.8
161.13869	4331.5
162.13519	2731.3
163.07556	19431.7
163.11198	6640.0
163.14839	3717.7
164.09171	13037.3
165.05467	3244.9
165.06969	3077.1
165.09116	17732.8
166.07788	5436.3
167.07037	27872.7
167.08566	16663.3
169.0648	4107.6
169.08585	7760.5
169.10126	36511.2
171.08038	14086.0
171.1169	32755.9
173.06	7948.9
173.09616	16429.7
173.1326	23295.7
175.07556	28169.7
175.11183	6915.7
175.14822	7095.3
177.09132	10174.9
177.12753	8501.5
177.16324	2454.6
179.07037	13200.4
179.08569	10308.3
179.14325	3557.4
181.08597	14300.4
181.10117	25667.4
183.08047	11248.8
183.11691	34223.2
185.05965	4941.5
185.08104	2953.8
185.09605	10539.4
185.13249	30271.7
187.07536	9306.5
187.11198	12209.8
187.14798	19033.9
189.09114	21183.3
189.12778	5133.4
189.16379	5431.8
191.07051	15933.6
191.08621	3989.3
191.10712	14436.1
191.36665	2470.1
193.08633	22013.8
193.10117	17516.1
195.06523	2595.5
195.08058	7030.9
195.10208	4291.2
195.11684	25192.0
196.12042	3755.9
197.08118	17013.2
197.0959	18636.4
197.13243	27861.7
199.07506	14274.4
199.09622	7609.2
199.11166	10826.1
199.14827	28560.6
201.0547	5218.4
201.09084	13415.1
201.12738	4128.2
201.16348	12085.5
203.06943	6283.6
203.10693	5581.8
203.14334	4705.8
205.10146	7202.9
205.12241	3419.9
207.08086	3976.0
207.10172	22013.3
207.11638	17155.2
209.08098	22026.0
209.09639	8851.5
209.11739	6287.2
209.13275	26945.0
211.07558	5049.5
211.09688	16063.4
211.1118	10384.2
211.14845	23554.6
213.091	8353.5
213.12737	5845.4
213.16391	18741.2
214.10687	2908.2
215.09187	4293.6
215.10678	26388.0
215.14323	4342.0
215.17963	6254.8
217.08574	16630.2
217.10149	6115.2
217.12273	3905.5
219.06499	3608.2
219.0804	2838.2
219.10197	20666.9
219.11716	10859.0
221.09641	8135.2
221.11688	3064.1
221.13277	18106.7
223.07481	4365.0
223.11208	10046.1
223.14854	17990.6
225.09119	16702.8
225.1123	29121.2
225.12752	8489.9
225.16379	20585.0
227.10698	9269.9
227.14319	5221.0
227.17961	15425.1
229.08664	4411.2
229.10802	17199.1
229.12276	3859.1
229.159	3957.7
231.10164	7421.7
231.11752	6002.3
231.17508	3057.9
233.09584	3011.1
233.11754	20665.1
233.13216	12454.8
235.07562	2970.0
235.09688	15968.8
235.11211	9716.4
235.13329	3536.9
235.14841	15877.7
237.09102	4972.4
237.11206	5463.5
237.12741	9350.0
237.16412	15964.5
239.10695	10129.2
239.14343	9871.7
239.17957	12944.4
241.08638	3229.8
241.12279	9120.1
241.15771	4664.1
241.19502	8520.2
243.10158	22075.0
243.11414	4420.4
243.17479	6887.1
245.08098	2835.6
245.118	5916.2
245.13248	9654.4
247.1122	7709.1
247.14854	13085.4
249.09161	6053.6
249.11433	4738.2
249.12784	10683.7
249.16342	12486.7
251.10693	8736.5
251.12788	14906.7
251.14314	7667.6
251.17995	12524.5
253.08667	2971.2
253.10741	11793.7
253.12244	8754.8
253.15889	3141.7
253.19547	5767.7
255.10208	5198.1
255.12329	6641.9
255.13724	5700.8
255.17426	3121.7
257.11749	13017.7
257.13275	6864.3
257.18976	2990.3
258.13342	3637.4
259.112	3535.9
259.1485	9363.1
261.091	2600.2
261.11255	44205.6
261.12656	6060.9
261.16391	8975.6
263.09247	4296.1
263.10666	6468.4
263.12842	3806.2
263.14352	6850.4
263.1796	10870.5
265.12213	6834.0
265.15881	4092.4
265.19556	9815.2
267.10162	17968.2
267.12369	3078.0
267.13852	8327.1
267.17523	4005.5
267.21008	5721.2
269.11728	6091.5
269.13907	16123.7
269.18982	10371.7
271.11462	3674.7
271.13312	6489.6
271.14859	8429.1
273.11319	5331.3
273.12799	4792.8
273.16385	9253.1
275.1069	4991.3
275.12827	5548.0
275.14319	9685.8
275.16571	3264.4
275.18024	7975.5
276.14401	24356.1
277.10812	3879.5
277.12268	10158.1
277.15964	5550.7
277.19528	9053.4
279.10092	5772.3
279.12326	95340.5
279.1384	11686.3
279.17429	5660.6
279.21112	4981.0
280.12637	6392.2
281.11768	3400.6
281.13757	3627.9
281.15329	4796.9
281.19	3023.5
283.13351	5698.9
283.14786	4150.5
285.11276	18452.1
285.12674	3888.6
285.16446	8214.8
287.12747	5606.2
287.14368	5062.4
287.1806	5837.5
289.10767	3553.3
289.12292	4740.5
289.14371	2677.7
289.15933	5452.6
289.19528	8486.7
291.13824	6255.3
291.17398	5421.9
291.21069	8464.1
293.13739	2543.0
293.15369	4251.7
294.15524	9895.0
295.13312	5899.3
295.20642	2939.5
297.13354	188015.9
297.16226	5265.2
298.13687	14121.1
299.12839	4379.1
299.14441	9057.2
299.17999	4684.3
301.10693	6096.5
301.14426	5645.5
301.15909	6385.7
301.19385	3792.4
303.1228	35034.6
303.1384	8799.6
303.17477	5385.9
303.21158	2736.5
304.12665	5276.3
305.13785	4790.2
305.15436	4814.7
307.13306	8086.5
307.16937	5976.3
307.20435	3266.7
309.14871	4235.8
309.16525	3795.1
309.18478	5411.3
309.22189	4426.5
311.14386	6209.7
311.1637	3875.9
313.10727	3411.5
313.12421	3245.5
313.1423	7052.4
313.15836	4617.0
313.19476	3281.5
315.12326	3553.4
315.14328	13581.9
315.17514	4993.4
315.21109	6269.1
317.15411	8155.7
317.18985	5407.4
317.22717	6924.1
319.11771	10040.9
319.13336	5952.0
319.17026	6146.7
319.20596	6174.0
321.13333	53447.1
321.1489	5110.4
321.16489	3830.1
321.18423	4474.5
322.13742	5402.6
323.14874	4790.3
323.16519	4016.7
325.14359	6033.6
325.16083	3401.7
325.17865	3814.4
327.15857	5773.0
327.17551	3638.2
327.21179	3467.8
329.13828	6012.9
329.15411	6363.8
331.11679	16563.8
331.1525	4363.2
331.17017	9206.4
333.13303	4548.7
333.18466	6740.8
333.22253	3716.6
335.16379	4772.2
335.23737	8692.5
337.12805	8732.7
337.17834	3703.5
339.12527	5312.4
339.14349	34077.6
339.19397	3997.2
341.19171	5478.1
341.22739	3323.7
343.16992	6868.2
345.18576	6168.9
349.12787	18433.7
351.2316	4531.7
351.26715	2978.9
353.17291	3743.3
353.19159	3522.7
353.24817	7625.4
355.13507	3672.0
355.17047	4509.1
355.20642	5870.8
358.19049	3217.3
359.16583	4260.9
359.20078	5517.0
359.23721	6541.6
361.1803	7115.5
363.16	6704.0
363.19543	3244.0
367.13776	5641.4
367.2421	3758.9
369.18488	6839.8
369.22211	5915.1
371.147	3660.3
371.20264	4589.1
371.2373	4106.7
373.14413	3608.5
373.18018	3911.9
373.21686	6093.1
375.19724	3454.0
375.23199	4922.8
377.17572	5610.7
377.24796	15939.9
379.15451	4432.7
379.18948	3457.6
381.16895	3795.0
387.19632	4439.2
387.23254	7659.7
389.21283	3403.0
391.15436	6460.3
391.19171	4829.7
391.22711	3623.6
395.25879	6944.2
397.16434	3456.9
399.23267	4816.0
401.24829	5805.4
405.24316	10740.4
409.16525	5505.7
411.18115	7556.2
415.22745	5297.7
415.26505	2964.9
417.24185	4230.4
419.25784	6315.6
423.25525	5742.3
425.24771	4907.5
427.17465	8461.7
427.26294	3604.8
429.19165	3424.7
431.22391	3850.4
433.18597	5624.5
437.19785	2869.8
439.26361	6087.0
441.24387	8721.0
443.2157	2350.4
443.25815	3042.3
445.1864	9938.3
459.25351	6345.9
463.19464	2925.0
463.26089	4872.6
475.28409	3370.2
481.27298	4072.1
483.29074	5492.8
489.28104	3308.0
499.28366	5351.5
501.29971	7408.8
509.30365	3577.9
511.28333	4910.0
515.24475	3276.4
517.30023	3685.8
523.32104	5453.3
525.2998	8470.8
533.30377	3374.7
535.28479	8147.6
543.31067	10126.2
549.33612	4019.9
553.29541	16130.8
561.32257	4492.1
565.28278	3750.1
571.30579	12224.3
572.31049	4330.2
579.93567	2676.9
585.35913	3333.0
587.30035	4042.2
589.31519	9776.2
593.32239	5843.5
599.2998	6382.6
601.33398	4344.2
607.32489	4009.0
609.35608	4305.6
611.33325	7347.8
611.37762	5810.2
617.31311	4280.1
619.33997	11856.8
627.36609	3134.7
629.34644	9500.4
629.39026	4851.3
630.39264	3155.9
637.35364	29929.0
638.35394	5841.8
647.35468	6004.6
648.36041	5102.7
655.36279	46950.1
656.36743	10150.7
673.3739	53608.0
674.37598	9261.3
683.41693	4878.1
691.38464	50165.6
692.38605	14008.2
701.42749	2880.8
709.39459	20636.8
710.39697	4345.7
727.40442	10150.0
872.47498	9680.8
889.47412	3139.1
890.4884	25343.6
891.49579	5786.6
908.50055	68255.3
909.50464	16984.7
1020.54926	5374.3
1038.56531	17873.4
1039.5658	4843.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZX
PEPMASS=1040.57876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 613.3098) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZX
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZX
SCANS=4394
ADDUCT=[M+H]+
EXACTMASS=1039.571459615754
FORMULA=N/A
SPLASH=splash10-06rb-0952101000-d16e638d0ff99a18d233
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05982	29451.2
101.80697	3450.7
103.03899	6239.4
103.05434	19726.3
104.0705	5045.1
105.03349	12494.0
105.06989	339821.2
106.07324	9297.7
107.04652	1839.5
107.0491	120125.3
107.08551	598138.7
108.08895	23047.4
108.34803	3529.5
108.96455	3502.1
109.02848	6307.9
109.0648	69163.0
109.10118	439740.1
110.10453	8935.7
111.04402	48932.8
111.08042	67285.0
111.11684	4589.3
113.02327	22242.9
113.05967	106932.6
113.09604	47821.1
115.03907	9367.1
115.05422	39682.1
115.07545	8686.8
115.11007	3806.2
115.48104	3779.1
116.06213	7234.2
117.06985	323498.3
118.06501	4452.2
118.07331	7619.1
119.04931	19149.7
119.08552	359814.8
119.11947	3965.8
120.08894	9422.8
121.0284	29419.0
121.06479	67191.4
121.10114	333463.3
122.10458	8233.3
123.04405	60453.0
123.08035	137668.1
123.11678	193755.0
124.08379	4356.2
124.1202	5155.1
125.02338	36875.9
125.05969	98412.1
125.09606	274614.8
126.09934	5009.7
127.03909	6887.1
127.07127	4099.2
127.07539	14679.7
127.11197	5026.6
128.06197	43801.9
128.07054	23607.0
129.05455	40665.8
129.06981	282063.8
130.07333	9067.1
130.07773	8287.4
131.04898	24402.8
131.0703	80698.2
131.08549	525164.4
132.08888	16979.8
132.09334	5554.9
133.06476	105057.5
133.06963	7909.3
133.10114	407975.5
134.10448	10428.7
135.04388	18222.5
135.0752	8892.3
135.0804	231122.3
135.11674	486456.1
136.08366	9613.5
136.12009	25257.1
137.02321	3838.6
137.05968	26160.2
137.09605	52316.9
137.13242	33000.4
139.03891	819791.7
139.07541	22199.8
139.11159	31481.1
140.04234	25666.8
141.05461	26616.1
141.06979	127455.4
141.09088	16576.3
141.12758	5047.4
142.07771	11056.5
143.07025	80806.2
143.08551	273631.4
144.08884	8755.3
145.06487	76066.5
145.10115	386137.5
146.0753	9501.8
146.08113	190281.6
146.10443	18003.3
147.04428	6267.8
147.08035	140508.9
147.11676	233870.7
148.08421	5058.3
148.12033	6012.9
149.05969	42380.7
149.09613	218723.7
149.13251	69841.5
149.13814	6179.1
150.09947	5143.7
151.03893	14816.7
151.07535	66207.2
151.11177	181121.6
151.14803	8026.3
152.06209	3883.7
152.11536	6328.4
153.05444	11902.4
153.06981	25601.7
153.091	235105.7
153.12752	10233.2
154.07765	12340.6
154.09435	7554.8
155.07042	16983.9
155.07915	8689.8
155.08548	183490.9
156.08852	7045.2
157.04964	35898.7
157.06485	51570.1
157.10124	276424.1
158.10471	10512.2
159.04431	8993.4
159.06561	7744.9
159.08049	182912.7
159.11684	260749.5
160.08394	6504.1
160.1198	7775.3
161.05984	24782.3
161.08107	16769.9
161.09607	90190.2
161.13251	509245.6
162.13588	23360.8
163.07536	46179.0
163.11192	31509.0
163.14809	41987.2
164.09177	75035.4
164.15138	4983.9
165.05457	20767.2
165.06981	26980.6
165.0909	34618.7
165.12747	16416.1
166.07784	7411.8
167.06476	2587.3
167.07033	113332.2
167.08553	130945.1
167.10686	17658.0
168.08826	4672.5
169.06505	14484.4
169.08598	72572.7
169.10114	239377.1
170.1042	5874.2
171.08054	62802.4
171.10162	9749.3
171.11679	250280.8
172.08304	4260.7
172.09608	4075.8
172.12022	16488.6
173.05945	32579.8
173.09615	160105.4
173.13251	168686.0
173.14011	8511.0
174.13605	5271.2
175.03914	4186.9
175.06021	14429.7
175.07535	93301.9
175.11174	111090.0
175.119	7389.9
175.14818	80406.1
176.07854	5195.5
177.05472	11150.2
177.09099	279803.7
177.12733	80574.4
177.164	6391.4
178.07794	6535.0
178.09462	11053.9
179.07027	8691.0
179.08551	60962.1
179.10661	21096.4
179.14299	55514.5
181.06454	14946.6
181.08629	23827.9
181.10115	179936.8
182.10959	6915.3
183.06526	15241.9
183.08038	49497.7
183.10175	12255.7
183.11681	234400.5
184.11978	5419.9
185.05969	14399.8
185.0817	9008.1
185.09604	84299.7
185.13249	186891.3
186.13542	5398.1
187.07529	61263.3
187.09586	4375.8
187.11176	73050.7
187.14804	139090.8
188.15155	6212.8
189.05458	8593.8
189.09094	63431.9
189.12735	26324.6
189.16368	47592.3
191.07022	14547.0
191.08549	19899.9
191.10654	106146.0
191.1429	15448.3
192.0936	5857.3
192.10976	9315.4
193.086	101729.3
193.10094	92873.4
193.12228	83941.3
193.89748	4069.4
194.0892	6428.5
195.08272	22633.7
195.10155	930995.3
195.11595	224867.5
195.46144	3933.1
196.10515	37197.5
196.11906	5161.0
196.12573	4566.1
197.08131	7252.9
197.09596	68452.4
197.11766	9099.7
197.13242	191832.9
198.10002	4882.8
198.13589	11298.9
199.07533	38984.5
199.09715	18532.5
199.11162	99366.1
199.14807	182822.2
200.11504	7568.4
200.15125	8308.5
201.09093	128870.1
201.1274	55598.1
201.15437	5942.2
201.16367	110339.6
202.09424	6407.0
203.06998	12107.4
203.08633	7254.5
203.10652	82265.0
203.14299	20113.2
203.1795	15063.7
205.08611	59650.8
205.10109	66691.1
205.12241	23927.0
205.15871	7196.1
206.1093	4483.7
207.08098	10618.1
207.10223	30148.9
207.11679	134169.4
207.13776	5245.0
209.08134	19647.1
209.0961	41202.4
209.11758	55937.5
209.13242	172943.0
210.13596	8715.9
211.07536	21496.3
211.09648	63258.5
211.11163	79629.9
211.12111	6297.3
211.13309	20572.9
211.14809	141381.6
212.07761	4142.8
212.15613	7579.7
213.09132	54459.6
213.11209	639874.8
213.12692	74139.5
213.16368	139338.7
214.10663	4816.0
214.11551	18709.0
214.13116	6845.9
214.16721	5389.0
215.07024	7017.4
215.08562	13344.8
215.10677	72923.0
215.1431	26860.9
215.17963	59420.9
216.09323	5593.1
217.08586	22153.3
217.10112	28548.9
217.12251	46285.6
217.15871	27212.9
219.08034	7525.8
219.10172	150807.1
219.11697	93594.9
219.13792	13483.5
219.17447	14366.6
220.10503	6426.4
220.12271	7140.6
221.08101	25061.1
221.09605	32948.4
221.11743	84469.0
221.13264	150518.6
222.13702	5698.3
223.07533	10531.5
223.09653	19683.2
223.11177	67365.4
223.13176	5254.6
223.14816	130511.5
225.09081	48646.2
225.11226	15849.0
225.12744	78736.0
225.16379	113641.8
226.09474	5135.0
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227.10674	79391.3
227.12772	18619.3
227.14304	49279.8
227.17938	70379.1
228.18388	4648.8
229.0863	11409.3
229.10796	10137.4
229.12254	58838.4
229.15845	20999.4
229.19514	17536.8
231.10181	29810.9
231.11737	43876.7
231.13876	15617.1
231.17422	22713.1
232.12419	5808.6
233.08141	8060.2
233.0963	16201.1
233.11751	46225.4
233.13266	113180.0
234.14062	8539.6
235.09673	58308.6
235.1118	39728.4
235.13345	26397.9
235.14827	109276.5
235.15999	7072.2
236.11591	4482.1
236.15254	5096.6
237.09283	23403.7
237.11232	103701.5
237.12755	77837.2
237.16379	100705.2
238.13094	4924.6
238.16776	11036.9
239.09157	11980.1
239.10681	65532.7
239.12804	35274.2
239.14279	47252.7
239.17941	106243.2
240.11098	4847.8
240.14716	5511.1
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241.08612	10056.6
241.12234	86937.9
241.15837	31848.2
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242.16164	4720.6
242.19931	3901.7
243.10184	36346.5
243.11696	22341.5
243.13782	31192.5
243.1745	17700.7
244.12442	4888.3
245.09717	8863.6
245.11746	97571.3
245.13268	71958.1
245.15359	13933.8
245.18974	7775.4
246.12117	4487.0
246.13649	7180.2
247.09694	13685.6
247.11206	28986.4
247.13321	31138.6
247.14824	109505.9
247.1609	5699.6
248.15442	4928.5
249.09154	13079.9
249.11223	17456.0
249.12767	54835.1
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249.16371	89576.9
250.13245	4140.8
250.16713	4474.4
251.09315	9399.8
251.10652	52157.5
251.12822	14746.7
251.14322	62176.7
251.17934	83263.4
252.18571	7581.0
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253.12245	63871.7
253.14403	22401.4
253.15892	52523.7
253.19516	61908.2
255.10365	18885.8
255.12273	67020.1
255.13805	48472.1
255.17429	22376.2
255.21107	10021.7
256.12552	5424.5
257.11746	45816.9
257.13339	25603.9
257.15369	16065.8
257.18976	18885.3
258.13263	18437.2
259.09729	5355.7
259.11212	13559.3
259.13333	30911.0
259.14838	65216.0
259.16956	8098.6
259.20584	7150.7
260.15335	8174.6
261.11234	27869.2
261.12756	39716.1
261.14926	13283.2
261.16342	87167.2
262.16797	6181.7
263.10687	23983.6
263.12799	70140.5
263.14319	57926.8
263.16571	5042.0
263.17938	62265.7
264.13129	4362.0
264.14679	5684.3
264.18417	7026.5
265.10858	5008.2
265.12213	66297.7
265.14365	43551.3
265.15894	44063.1
265.19498	69458.5
266.19986	7030.5
267.10172	12645.2
267.13785	63288.7
267.17477	25580.4
267.21091	23634.5
269.10242	21580.3
269.11743	62631.4
269.13251	23721.5
269.15363	36704.2
269.19009	15333.5
270.13852	4015.1
271.11139	9034.0
271.11783	5333.9
271.13306	65357.4
271.14856	46679.4
271.16907	9094.2
271.20581	15301.8
272.13666	6912.0
272.15317	4814.9
273.11197	16314.0
273.13217	26962.0
273.1488	23019.1
273.16315	57266.1
275.10696	9382.6
275.12775	24428.2
275.14337	41741.8
275.17917	62139.7
276.1442	86581.3
276.1839	6824.0
277.10788	6222.7
277.12234	32611.9
277.14407	17091.9
277.15903	39123.2
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280.16266	26667.2
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281.15375	42721.8
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283.16965	13479.1
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287.10922	5172.3
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313.14331	27538.7
313.16028	20819.1
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315.159	29717.7
315.17831	46179.4
315.21017	34390.8
316.12628	7014.5
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317.12198	4304.3
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317.15408	46252.8
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319.133	15807.7
319.15259	7550.7
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321.133	31870.5
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355.24219	11063.2
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357.1662	5969.7
357.18613	16578.2
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362.21887	8006.5
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363.13983	5059.4
363.15967	22403.8
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365.21106	11696.0
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367.24268	14526.6
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371.18149	6118.4
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373.25327	16418.8
375.15955	7925.1
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375.26779	30958.6
377.15848	11217.0
377.17664	8879.1
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377.24744	72738.2
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383.18237	20150.7
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383.27371	9296.8
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385.25336	34625.2
387.17538	5623.9
387.19891	18919.9
387.23218	53126.6
387.26852	7446.2
389.1741	7579.5
389.21198	34838.9
389.24835	13461.8
391.18958	11893.2
391.22766	12598.1
393.16962	13170.4
393.20572	18066.5
393.2439	10339.9
393.27844	31890.7
395.2016	6653.7
395.22025	9087.3
395.2388	7060.0
395.2594	18244.6
397.21555	15640.2
397.23676	10044.3
397.25717	8504.8
399.18066	18248.8
399.2002	5201.3
399.23306	11225.9
399.26868	18922.0
401.19354	9172.8
401.21548	8286.3
401.24823	42714.3
401.28394	25217.7
402.25244	6236.9
403.17044	6259.6
403.19205	6302.8
403.22772	15163.0
403.26367	37225.4
405.20621	16356.1
405.24188	27415.6
405.28033	5291.3
407.18591	7979.6
407.2207	59345.2
409.19971	10041.5
409.25507	9249.3
411.1806	11873.4
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411.2692	7072.4
412.23624	5490.0
413.1937	9576.3
413.21442	7471.0
413.24713	15276.9
415.22687	21352.3
415.26453	9456.5
416.23276	7920.7
417.18857	37435.5
417.24414	11004.1
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419.22351	7190.7
419.25861	64536.7
419.29465	56042.9
420.29944	6311.7
421.20215	6885.0
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421.27478	12821.0
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423.25476	10075.2
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425.24786	12971.3
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427.26303	56802.8
428.2681	9810.7
429.18906	19350.8
429.24301	17977.1
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431.22507	9424.3
431.25861	12649.2
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433.20038	7991.2
433.23849	16632.5
435.25467	11023.2
435.28833	4857.8
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437.27078	13388.6
439.263	8502.5
439.2973	5812.6
441.20419	6867.6
441.24164	12571.5
441.27948	8130.0
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443.28879	6462.2
445.24133	11083.7
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447.25433	16262.8
447.3472	11932.2
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449.27109	13961.5
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455.20712	9197.3
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457.272	7114.3
459.21609	18785.3
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465.27625	17283.4
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467.29446	11605.6
467.32941	6685.3
468.2998	4503.9
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469.271	8827.6
471.24234	7304.0
471.29004	6888.0
471.32394	4157.9
473.26721	7471.4
473.2739	9355.3
475.24619	5909.2
475.28253	5852.8
477.2261	26513.9
477.27567	5800.3
479.2438	20052.8
479.28033	11586.6
481.29446	62533.3
482.30014	7366.3
483.25403	4475.7
483.28891	20981.5
483.32468	8068.2
484.29407	6674.2
485.27374	6723.4
485.3056	14441.7
485.33963	5669.4
487.24969	5094.4
487.28366	9099.0
489.2641	8817.3
491.29575	21619.9
492.29669	7234.4
493.31082	7340.8
495.23755	22512.4
495.28845	14821.5
496.24292	8716.8
497.25571	14657.4
499.24814	11586.4
499.28333	11689.6
499.32135	11976.1
501.26712	7149.4
501.30133	24365.3
501.33618	8437.6
503.24442	5739.0
503.31616	8367.0
505.26056	5346.7
507.27866	8543.8
509.26898	7523.1
509.3049	35315.0
509.3382	7371.0
511.24527	7108.3
511.2825	11790.7
511.32059	16737.3
513.24988	15286.7
513.29895	31889.9
517.26019	12986.2
519.28717	13849.4
519.34601	5107.7
521.25421	5528.9
523.26953	5661.0
525.33667	8139.7
527.27838	12337.1
527.3158	42035.2
529.29559	5621.1
529.32861	24152.4
531.27576	6254.1
531.31183	25296.4
533.29321	6009.2
533.3396	9344.1
535.27576	12360.5
537.29565	24042.7
537.36163	7153.6
539.31671	10536.3
541.29456	11859.6
543.27435	8749.0
543.30994	6591.7
543.34589	10357.4
545.28864	19183.1
545.32697	36753.8
546.29218	4978.8
546.32971	5984.1
547.27869	6350.0
547.34222	13329.3
549.28357	6024.3
549.32831	6037.1
551.35266	19935.3
553.29401	14365.0
553.33179	8338.3
555.3089	35683.6
555.34637	6058.3
556.31506	5850.5
557.33044	15952.2
559.30255	20551.6
561.33148	8352.3
563.29895	19053.1
563.33789	16142.1
565.29596	17121.2
567.3454	15564.2
569.36334	34957.6
569.40076	7003.0
570.3656	9480.9
571.30505	26497.9
571.37952	6230.0
572.31012	8808.8
573.31964	41316.0
574.32404	5329.1
575.34137	19512.7
577.32904	11552.5
577.36902	18642.3
579.34589	30062.2
581.3111	6795.8
583.30615	27806.1
585.32758	6829.6
587.37213	71104.9
587.41119	6599.6
588.37512	9168.6
589.31616	35263.3
590.3222	6053.1
591.33289	19685.7
593.36108	26666.8
595.33862	30569.4
595.37958	46503.4
596.38373	10849.8
597.35675	43061.4
598.35852	9810.6
601.31561	41782.2
603.34424	32879.0
605.3833	42915.6
606.38782	5786.8
607.32837	15289.4
611.37354	21264.0
613.35089	31395.4
613.39301	70025.9
614.349	6739.9
614.39294	18972.4
615.3681	74694.1
616.36908	7853.2
619.32806	37324.8
620.3302	5215.6
621.35706	92317.2
622.35944	16643.8
623.39557	19662.8
629.38458	5782.9
631.35999	26116.0
631.40436	74825.1
632.40442	12251.4
633.38013	5560.9
637.33746	17447.6
639.3681	240199.3
640.37146	40399.4
649.37195	11993.2
649.41528	54154.6
650.41644	8610.7
657.37854	476177.5
658.38226	84287.4
667.42419	32958.0
668.42535	5942.5
674.37531	5493.1
675.38916	409309.7
676.3924	77366.2
685.43109	32941.4
689.05188	4942.8
693.39941	264208.0
694.40369	52991.1
707.39337	7067.1
711.41028	57402.2
712.41315	10595.6
729.42035	47608.5
730.42676	10022.9
743.41571	6668.7
769.43109	8382.4
787.44031	5002.0
812.49384	27888.8
820.4646	5941.5
830.50409	33622.7
838.46875	9080.8
856.4848	17438.9
874.49341	23221.8
875.49792	5666.3
892.50293	32486.8
893.50903	11714.9
942.55621	13749.9
960.56616	20636.8
961.57086	5444.5
986.54181	5419.8
1004.55603	14393.9
1022.56653	45524.9
1023.56879	10457.7
1040.58948	4753.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZY
PEPMASS=1044.677001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 617.408) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZY
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZY
SCANS=4395
ADDUCT=[M+H]+
EXACTMASS=1043.66970124229
FORMULA=N/A
SPLASH=splash10-0a4j-0952000000-b2aa9a0f9cd29c62b968
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.02319	3945.4
101.05955	9678.5
103.05406	7124.3
105.06979	214576.5
107.04903	37321.2
107.0854	352692.6
109.06469	205438.2
109.10107	207098.6
109.10493	7893.5
111.0439	38512.1
111.0803	98457.6
111.1171	4376.5
113.05955	48465.4
113.09607	18795.9
115.0541	11638.6
115.07521	58459.0
116.06213	3223.2
117.06969	44763.3
119.04883	9333.0
119.0854	294654.8
121.06467	99688.1
121.10102	195815.2
123.04391	14056.2
123.08028	244108.5
123.11667	75380.2
125.05952	47930.7
125.09595	159853.0
127.07529	34471.7
127.11161	7835.2
128.06178	5955.8
129.05449	3077.8
129.06967	27681.7
129.0909	17686.8
131.04872	5500.2
131.08044	5675.0
131.08539	140591.6
133.06459	35698.0
133.10103	480826.2
135.04408	5209.1
135.08026	183899.9
135.11664	217066.6
137.0596	33550.9
137.09596	119949.2
137.10054	2858.5
137.13229	65780.1
139.07518	54702.4
139.11156	30820.2
141.05438	9227.0
141.0696	15875.6
141.09079	45997.8
141.12726	5743.0
142.0777	10214.3
143.07018	83788.0
143.08546	97961.0
143.1066	74214.1
145.06447	25050.7
145.09485	4913.1
145.10103	274003.8
147.08028	105716.0
147.11667	310641.5
149.05963	15196.1
149.09607	127393.2
149.10201	7271.7
149.1324	108698.5
151.07527	101442.3
151.11166	79153.9
151.14816	6901.0
153.09091	145402.2
153.12733	20888.0
155.07022	9172.3
155.0854	21553.9
155.10658	38750.4
156.09348	7457.4
157.06468	5969.1
157.08611	10830.7
157.10114	176561.4
159.06552	5099.9
159.08043	57391.2
159.11679	366385.9
161.05997	5078.5
161.08104	3971.8
161.09604	137881.3
161.13239	289841.6
163.0751	39299.3
163.11168	129335.8
163.14807	51704.1
165.08383	4191.6
165.09094	104162.4
165.1273	115300.3
167.08568	9919.3
167.10651	53546.4
167.14299	9249.4
168.0934	5145.5
169.08607	18414.4
169.1011	84243.1
169.12207	30811.5
171.08051	15046.4
171.10146	42008.9
171.11668	138061.7
173.09596	61278.7
173.13235	173435.8
175.07542	9422.3
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175.14799	96673.8
177.09085	60408.5
177.12724	115997.8
177.16383	26051.1
179.08582	4423.9
179.10645	75316.4
179.1429	50810.9
181.08565	19898.9
181.10115	26294.4
181.12207	52542.8
183.1017	28316.0
183.11664	118324.8
183.13765	20508.1
185.08086	3281.3
185.0959	37109.7
185.11852	5029.0
185.13226	134006.8
187.07491	5458.0
187.11151	103855.5
187.14795	136080.1
189.09062	27756.5
189.11263	18590.0
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189.16348	96963.0
191.10638	80473.7
191.14281	50881.8
191.17911	30069.0
193.08635	18412.2
193.10168	10093.2
193.12207	346208.9
193.15842	12926.0
194.10869	4735.5
195.10167	49762.2
195.11658	61297.6
195.13762	30676.6
197.0959	11758.4
197.1179	19579.2
197.13217	106794.4
199.09679	6459.3
199.1115	50170.0
199.14789	128212.8
200.11942	3572.7
201.09067	12552.0
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201.16347	92718.7
203.10646	46492.5
203.1429	98392.1
203.17923	33154.6
205.12213	171862.9
205.15863	45000.8
207.10133	38239.1
207.11668	25264.5
207.1377	61631.4
207.17432	21517.0
209.11708	50721.0
209.13213	57756.0
209.15359	13386.5
209.18982	7121.1
211.09598	5129.9
211.11156	31719.9
211.12248	5761.1
211.13263	58709.1
211.14778	86110.9
213.11185	7224.9
213.11623	4506.5
213.12701	80131.3
213.16344	90947.2
215.10638	8789.9
215.14291	82770.3
215.17932	29636.2
217.1221	41034.6
217.15855	30752.0
217.19525	4248.0
219.10207	16963.7
219.1165	9986.4
219.13785	231380.3
219.17371	16677.5
221.11725	43386.8
221.13222	21257.9
221.15347	59296.8
223.09645	4884.5
223.11124	8868.2
223.1328	100916.9
223.14796	71229.4
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225.12727	26245.9
225.14867	18495.7
225.1636	72523.1
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227.14297	52132.6
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229.12213	59765.7
229.1586	55890.1
229.19516	26858.5
231.13785	113984.4
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231.21028	8787.5
233.11763	8550.7
233.13252	14724.8
233.15338	127034.6
233.1899	4342.0
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235.14761	32601.9
235.16907	10978.1
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237.12854	5630.5
237.14841	119038.3
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239.14291	32765.0
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241.15857	58921.7
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255.13788	11142.7
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257.15332	36153.8
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261.12769	5414.8
261.14835	15566.5
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261.18436	28668.5
263.12756	10380.5
263.14227	6969.7
263.16391	19030.6
263.17929	27800.5
265.14337	66616.4
265.15845	24009.9
265.17993	13124.1
265.19492	27543.4
267.13748	10132.8
267.15897	37996.2
267.17432	34481.9
267.21021	22417.9
269.15323	63712.3
269.17496	11857.5
269.18991	33494.2
269.22647	7203.3
271.16895	65192.2
271.20609	16504.8
273.14893	7821.5
273.16312	6916.1
273.17047	4143.4
273.1846	45192.1
273.22116	30319.6
275.14313	4210.9
275.14868	4420.3
275.16406	54752.2
275.1792	15336.2
275.2002	36735.7
277.1586	12277.6
277.17981	43782.2
277.19498	20210.2
279.15994	6615.5
279.17422	22568.2
279.21063	15394.1
281.15335	8288.2
281.17542	7360.1
281.1897	40897.2
281.2258	8911.0
283.15363	16909.9
283.16953	23007.1
283.20511	30539.2
283.24158	4846.2
285.14838	11569.1
285.16345	3816.9
285.17014	4694.4
285.18472	23744.3
285.2211	8629.9
287.16397	121984.7
287.17844	7879.2
287.19952	21549.6
289.16171	5430.0
289.17947	41740.7
289.19504	16411.4
289.2157	9257.0
291.15909	5664.4
291.17432	11478.9
291.19507	16821.4
291.21078	12409.3
293.15723	5643.2
293.17441	31992.8
293.18997	14334.4
293.21091	11241.3
293.22629	10566.7
295.16922	17040.9
295.19006	9015.8
295.20486	24540.6
295.24185	10569.3
297.18439	23477.9
297.2211	16987.0
297.25717	19190.6
299.16449	4660.8
299.18231	7333.7
299.20016	77494.6
299.2175	4231.4
299.23581	7678.6
301.17999	20742.3
301.19556	10437.2
301.21588	39019.2
303.1582	17506.6
303.17587	4129.5
303.19528	12881.7
303.21045	7610.0
305.17444	350461.1
305.18887	15765.9
305.22614	9841.6
307.17026	5680.7
307.18939	8371.8
307.20557	20136.1
307.22305	3046.5
307.2424	8383.9
309.18466	23715.3
309.20288	4738.9
309.22107	11527.9
311.18494	6276.9
311.20056	27317.8
311.23663	10280.6
313.164	6576.6
313.17972	43841.1
313.19675	6234.3
313.21533	27125.1
313.25192	7107.8
315.19501	43673.1
315.21167	4375.3
315.2305	7254.1
315.26813	7847.7
317.19186	5997.7
317.21069	58506.1
317.22665	7554.4
319.18884	17560.9
319.20547	12587.4
319.22617	7420.7
319.24249	9241.5
321.18518	7217.6
321.20422	4091.3
321.2222	15793.6
323.185	49777.9
323.20111	18848.1
323.23697	14492.3
325.17914	5454.1
325.19659	4349.0
325.21512	34814.1
325.25238	36718.1
327.19495	29728.2
327.23169	11510.3
329.1911	6598.6
329.21082	21953.9
329.24649	5954.2
331.18994	52960.6
331.207	7951.0
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331.24387	6175.9
333.18652	5370.5
333.20486	32071.3
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333.27768	3999.5
335.20059	14435.7
335.22131	26690.0
335.23746	8162.7
337.19864	5289.5
337.21716	16816.9
337.25308	9307.6
339.21417	3773.4
339.23151	17948.5
341.21103	14126.1
341.24713	63051.9
343.20599	7086.5
343.22681	25879.8
343.26276	115201.2
345.20465	46352.0
345.22363	5927.5
347.20251	5920.8
347.2211	11722.6
347.23853	7535.7
349.19934	48323.2
349.21634	7620.6
349.25391	7746.6
351.23218	14188.4
351.26794	6146.1
353.21143	9470.7
353.24759	13297.0
355.22757	17537.7
355.26279	8373.8
357.2049	4290.7
357.24237	10854.4
359.21915	6803.2
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359.25714	43758.6
361.21741	7627.6
361.23532	5367.5
361.25305	9905.5
361.27249	48936.8
361.2926	3628.5
363.21436	48069.4
363.23529	6348.3
363.2673	6558.8
365.21149	4607.7
365.24719	14448.5
365.28299	4766.4
367.2099	10313.8
367.23026	15377.6
367.26257	5010.3
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369.27817	5859.2
371.22095	8590.8
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373.23697	8365.8
375.23193	5069.6
375.25089	5947.2
377.24683	8577.4
377.2674	8506.3
377.28729	6017.8
379.22586	8790.4
379.26306	10757.0
379.30093	9152.6
381.24149	24138.5
381.27798	6730.9
383.22058	4526.6
383.25684	4723.3
383.29578	3883.9
385.23535	17218.0
389.23099	10209.8
389.25198	3989.3
389.28384	27641.8
391.26212	9227.4
391.29916	11482.3
393.22604	9852.4
393.27945	9538.5
395.258	10365.1
395.29474	8867.0
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397.2739	13006.2
397.30994	6283.0
399.2515	25009.2
399.28894	6574.0
401.2309	4091.0
403.26398	5548.5
404.2514	3202.0
405.24207	7979.7
405.27765	9061.4
407.26218	6348.2
407.29419	77348.0
409.27182	6256.2
409.31006	23763.9
411.28998	12740.5
413.26697	5506.5
413.30533	4471.4
415.24695	14536.2
417.26178	10331.2
418.38007	3536.9
419.29501	10811.1
421.27472	5619.6
421.31085	5195.5
423.2514	29251.1
423.28909	8260.7
425.26797	5720.2
425.30453	49010.3
427.2601	5618.8
427.2962	3855.5
427.32248	6731.5
429.30145	8594.5
431.29248	4005.4
433.30984	8401.5
435.23825	4939.5
435.2886	12281.4
437.27481	3614.0
437.30478	14623.0
439.24774	16425.7
439.28146	5892.8
441.26273	51838.3
443.28989	4760.6
443.31552	27313.5
445.26031	4388.9
445.30832	5202.3
447.27621	4105.7
447.34857	6792.4
448.35022	3909.5
449.30634	7318.7
451.28934	4662.5
451.32083	11307.2
453.29953	8727.6
455.31674	9859.0
457.25848	13775.0
457.31024	4126.5
459.27133	19061.7
459.32574	8768.5
461.28485	4656.5
461.30652	5672.6
461.33954	4194.3
463.31992	6640.2
464.01965	3595.3
471.29672	4754.8
475.26859	10880.2
475.31934	5254.8
477.33481	16678.6
479.31647	6458.5
485.34003	13501.8
487.28217	6131.3
487.31732	4164.9
489.30157	4572.8
489.33566	6309.7
491.31635	6881.2
491.35217	5440.1
495.34644	5021.6
497.33353	5381.1
503.35263	20670.3
505.29379	24822.2
505.3288	6445.9
507.3096	7570.7
507.34537	4946.3
509.32623	7225.4
513.33478	5724.1
515.35187	5540.9
517.3689	4386.6
519.33582	4218.9
521.36243	9832.9
523.30487	37744.8
523.34155	6133.3
525.37152	5430.2
531.34692	10068.3
533.36249	9119.3
535.34314	4444.6
539.37354	6555.1
541.31641	26184.1
541.36578	4580.7
543.34558	4338.1
543.38318	21528.1
549.35651	11075.6
551.37201	8699.7
553.35077	5176.3
553.39026	6140.2
559.32727	14098.0
559.37231	5509.1
561.39313	17399.7
565.39087	5728.8
567.36865	7886.6
569.38501	11467.7
571.40375	30322.4
573.39117	3504.9
579.40527	11266.3
583.41089	3735.0
585.37903	9400.9
587.3913	3889.7
589.38806	12067.0
599.41168	5206.3
600.07208	4299.3
601.41888	5718.7
607.39801	15304.0
609.42133	3692.4
611.40887	7723.7
617.41888	9922.8
619.41162	6510.4
625.414	6154.5
629.42035	13096.6
635.43109	7092.7
637.42413	12792.6
639.42926	4682.0
643.43201	5119.7
647.42999	13264.2
653.44482	3624.1
655.43713	15998.0
661.44952	4817.7
665.44238	14818.5
673.44604	19605.6
675.43146	4497.5
681.43469	4047.4
683.44861	12241.3
691.45856	14825.9
693.44122	4402.0
695.46582	5074.7
713.47662	6342.7
715.4577	4577.4
717.4751	3877.9
723.48651	4632.9
743.49426	4796.3
747.48395	5559.1
765.48987	4815.2
769.49689	3306.9
775.51813	5041.6
783.52069	4004.0
793.51184	4434.5
801.53033	4651.0
807.50739	5811.2
811.52972	4380.4
819.54077	7006.1
825.51562	3836.2
829.54126	4954.7
847.55011	20843.5
865.56049	59693.4
883.57153	103212.2
901.58118	116497.2
902.58612	6044.9
919.59186	85746.4
937.60284	48882.2
955.60834	9100.8
990.68475	6291.5
1025.73901	3613.3
1026.70801	5037.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB000000004ZZ
PEPMASS=1054.595023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 627.326) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB000000004ZZ
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB000000004ZZ
SCANS=4396
ADDUCT=[M+H]+
EXACTMASS=1053.587723033725
FORMULA=N/A
SPLASH=splash10-0bti-0952001000-560e1a02c57a0748da06
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05974	21747.9
103.05421	16603.2
104.07047	5737.8
105.03354	7785.3
105.06996	247731.5
105.07352	12488.8
106.0733	7452.9
107.04916	91452.4
107.08558	449625.9
108.0526	5476.8
108.08888	17451.6
109.06487	49822.8
109.10126	344955.8
110.10455	15600.6
111.0441	42448.5
111.08046	46390.7
113.02322	14790.0
113.05974	85519.0
113.09611	47349.3
113.44807	4652.5
115.05418	28184.5
115.07538	9623.2
117.06989	239656.5
118.07336	7218.3
119.04926	21738.5
119.08559	285534.9
120.08907	5229.1
121.02848	22719.6
121.06475	52258.7
121.10121	263379.5
122.1047	9275.8
123.04412	40421.8
123.08046	76386.4
123.11684	133535.9
125.02346	36794.3
125.05984	62686.7
125.09617	214578.9
127.07543	11284.1
128.06212	24832.7
128.07056	17801.6
129.05464	32241.2
129.06516	10891.4
129.0699	182260.2
130.07312	5984.7
131.04909	24621.6
131.07031	58024.1
131.0856	374048.8
132.08896	13379.4
133.06479	77603.6
133.10121	291733.9
134.10448	6981.5
135.04414	17280.7
135.08049	152481.1
135.11682	381926.8
136.12018	13491.6
137.05983	33370.8
137.09601	47827.3
137.13254	19107.6
139.039	646055.8
139.07527	26426.0
139.1118	27103.5
140.04218	19693.0
141.0549	27468.9
141.06984	96723.9
141.091	9061.2
142.07768	8710.5
143.07034	61396.7
143.08559	204536.3
144.08867	11179.1
145.06482	55810.5
145.10123	314936.6
146.07579	10437.2
146.08122	150235.2
146.10455	14835.8
147.04349	5305.2
147.08046	106604.0
147.11682	163425.5
148.08374	5308.3
148.12015	5925.7
149.0598	34909.2
149.09621	149298.9
149.13257	60983.3
150.09938	7656.3
151.03923	24076.5
151.07542	58947.5
151.11189	126368.3
151.14801	5061.6
152.1153	6750.6
153.05461	12197.2
153.06998	20720.2
153.08522	10582.6
153.09111	150785.8
155.04919	7599.4
155.07043	18986.3
155.07974	8274.2
155.08562	134001.7
157.04962	29533.7
157.06506	50571.4
157.10136	208636.0
158.10454	13978.8
159.04439	9490.0
159.06538	6099.0
159.08055	119354.8
159.11699	182353.6
160.08392	5456.9
160.12033	9209.1
161.0598	30277.2
161.08095	12525.5
161.09619	64384.2
161.13258	374199.5
162.136	17090.7
163.07556	35505.3
163.11156	25403.6
163.14809	42125.1
164.0918	56665.2
165.05475	26339.1
165.06996	21463.5
165.09076	28065.8
165.12755	15107.9
166.0778	9385.5
166.59528	4837.1
167.07043	74680.7
167.0768	8126.8
167.07805	6134.8
167.08542	71205.0
167.10648	5585.9
169.06506	12310.8
169.08597	20946.2
169.10129	166281.7
171.08029	41342.2
171.10963	11127.7
171.1169	178413.9
172.08363	5485.8
173.05966	22609.6
173.09621	114229.0
173.13254	130547.9
174.09888	5770.5
174.13576	8604.6
175.07553	60793.7
175.11191	76253.8
175.14824	55613.4
176.07898	7371.0
177.05432	12982.6
177.09113	198318.2
177.12753	57647.2
177.16362	10047.7
178.09378	8313.3
179.07028	19138.9
179.08572	49066.5
179.10669	23206.9
179.14301	43578.7
180.09348	8050.3
181.06462	11615.4
181.07915	5277.9
181.08569	24728.5
181.10124	135867.6
183.06511	15089.2
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585.35394	6837.6
587.3736	54273.8
588.37616	10816.5
589.31573	37548.6
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593.3606	15731.0
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595.38098	33949.9
596.38208	13831.7
597.35785	28358.1
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601.31415	27487.1
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611.37262	15012.8
613.34937	14663.1
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615.367	45428.9
616.37012	7639.7
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622.36066	15664.4
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632.29187	6071.9
632.40308	15716.7
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637.34906	9996.1
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640.37244	44624.2
649.41272	52358.8
650.41486	6572.6
653.34589	9118.4
655.36139	27282.1
657.37885	365176.7
658.3822	72452.2
667.42072	39723.5
668.42303	6438.0
671.35529	12407.3
673.37421	26374.0
674.37946	10899.4
675.38983	293079.1
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689.367	15619.4
691.38446	15206.0
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693.40009	231520.0
694.40363	45056.5
707.37939	9858.0
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711.41022	41898.1
729.42175	45943.2
730.42474	7390.5
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794.4801	9850.0
812.49445	26143.7
813.49554	8065.0
820.45636	9869.7
830.50763	38810.8
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838.47284	6850.2
856.4881	25192.5
874.49164	22726.3
892.49994	26803.2
893.51105	12371.9
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960.56763	23826.9
986.5351	6779.3
1004.55804	11150.4
1022.5675	51554.7
1023.56824	9772.3
1036.547	6856.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000500
PEPMASS=1054.655823
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 627.3868) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000500
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000500
SCANS=4397
ADDUCT=[M+H]+
EXACTMASS=1053.648523379078
FORMULA=N/A
SPLASH=splash10-002b-0894000200-6e7622e5f0199261bbe1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05974	6555.4
102.75071	2254.1
105.06986	13928.6
107.08559	21379.8
107.93336	2491.5
109.06483	44878.0
109.10128	12428.4
111.04404	3356.3
111.08041	9369.6
117.06984	4876.8
119.04904	4437.7
119.08556	35770.7
121.06477	18885.3
121.10121	20225.2
123.08032	15341.5
123.11668	5302.7
125.05975	13858.6
125.09643	2253.8
127.07523	3651.5
128.10692	2453.3
129.05052	2257.8
129.06989	6787.8
131.08551	24800.5
133.10112	23277.0
135.08063	4518.6
135.11684	5528.3
137.05969	6730.9
137.09622	3320.7
139.07527	19324.0
139.83144	2446.9
140.10687	7443.4
143.07042	4691.8
143.08539	16506.6
145.06487	6608.8
145.10117	28175.0
147.08043	27557.3
147.11678	25245.7
149.05966	4086.7
149.09074	1469.6
149.09613	38705.6
149.13245	3841.8
150.09119	3657.7
151.07533	8367.0
151.11185	9881.4
152.10695	18202.2
153.09105	2876.5
154.12274	4284.8
155.08542	2954.2
157.06464	3038.3
157.08609	3020.9
157.10126	27400.5
159.08041	20061.7
159.11684	39816.2
159.86974	2274.0
161.09602	27442.4
161.13271	5123.6
162.0994	2517.9
163.07545	6833.3
163.11177	8898.1
165.09105	6463.2
165.12741	8784.1
169.10112	8211.7
171.11667	18997.6
173.09636	13358.4
173.13222	18460.0
175.0753	7864.4
175.11188	28536.3
175.14827	7652.4
177.09114	25215.5
177.1273	6372.5
177.164	4193.5
178.09485	2503.4
179.10669	6210.0
180.10187	6503.8
181.10127	4086.9
183.11691	11984.9
185.09612	6897.9
185.13242	23833.0
187.11188	18855.4
187.14825	10098.9
189.09108	5596.0
189.12753	8728.7
189.16417	3188.1
191.10678	4485.9
191.14314	7324.5
192.10168	4368.2
193.10054	2661.5
193.12219	17665.6
194.15422	2930.4
195.11673	7538.1
197.09622	4253.6
197.13281	13287.4
198.11287	2717.2
199.11192	10778.1
199.14819	11892.0
201.12729	23558.3
201.16394	3576.2
202.13087	2958.6
203.10632	14120.0
203.14297	28008.7
204.13832	3601.3
205.12242	26232.5
205.15855	6751.0
206.15399	7036.1
207.11678	5238.6
209.13228	5491.0
211.11166	12763.8
211.14825	5339.1
213.12735	13545.6
213.1635	5274.7
215.14319	8049.5
217.12242	6100.9
217.1588	8843.9
218.1539	6089.3
219.13803	35041.4
220.13345	3211.1
220.16965	65793.5
221.11736	3314.1
221.13223	5835.1
221.17299	5084.5
223.11154	4584.3
223.13283	19496.1
223.1483	7820.1
225.12767	9713.0
225.1636	4710.8
227.14322	6861.9
227.17975	2693.0
229.12239	22112.6
229.15852	3852.1
230.15413	4118.5
231.13792	24730.2
232.16959	4729.4
233.15373	5708.0
235.11134	2760.4
235.14828	3767.3
237.12759	5398.4
237.16382	6611.1
239.14331	7870.6
239.17912	3861.1
241.12238	2933.3
241.15865	6723.4
243.13867	5417.7
243.17461	7429.3
245.15376	3831.8
246.14911	12557.3
247.133	34010.1
247.14642	5055.8
248.16454	155486.6
249.12813	3301.4
249.14859	7143.5
249.16777	14021.6
250.18013	7741.0
251.14317	8321.9
252.19618	8204.2
253.15848	6932.6
255.13765	2931.0
255.17426	7107.8
257.15384	6271.4
258.14893	4278.4
259.14883	2967.1
261.14938	3209.8
261.16449	4295.0
263.1431	7526.0
263.17905	3812.1
265.14346	12415.1
265.15656	5636.7
267.17432	8058.7
269.15372	4724.1
269.18954	5603.5
271.16956	4422.9
271.20642	2837.8
272.20059	7085.8
273.16489	3367.5
274.14276	3353.0
274.21643	39481.4
275.17929	7797.5
275.21979	2875.6
276.15942	86828.5
276.23312	2944.7
277.16171	9966.7
277.19489	4674.6
278.17511	5005.1
279.17477	5181.2
280.19092	48085.5
281.15402	3259.4
281.19318	7515.7
283.17029	3730.5
284.20056	22053.9
285.18423	3334.9
286.21655	11895.3
290.21133	30109.3
291.172	13959.3
291.21243	3430.3
293.19052	5395.2
297.18445	3669.7
299.20129	3378.1
301.19553	3189.9
302.21136	83430.9
303.21338	6649.7
304.22708	16653.7
305.19	4550.1
307.20645	4601.1
308.18594	17753.4
309.18652	6659.0
311.20099	3297.8
312.1955	7461.4
313.17822	2981.2
314.21219	3078.7
314.24854	5049.0
316.26254	2621.1
317.14984	10484.0
317.19019	4266.6
318.20636	21433.5
319.20746	5240.9
320.22186	64128.8
321.22479	11349.2
322.2381	8353.9
323.20218	4381.7
327.06934	3171.5
330.18832	3407.5
330.20639	44934.1
331.20767	9530.7
332.22198	7634.7
334.23734	6917.9
335.20105	4371.5
335.23914	4017.5
336.25339	9176.1
337.21603	3658.5
341.4259	2649.4
342.24197	5281.8
345.22144	8037.3
346.71558	3146.8
347.23715	4691.0
348.21692	65372.2
349.2196	12095.0
352.24835	44307.8
353.25208	4622.3
358.27457	3951.6
362.2323	4257.7
363.23187	9623.3
365.24817	5013.3
367.22675	4555.0
368.25912	3818.6
371.19604	11541.7
373.21606	4735.3
380.24271	19223.9
381.24295	2967.8
384.25357	2736.7
386.26904	3776.5
391.22623	7207.2
394.27383	8403.2
411.25287	2974.8
418.30984	3327.0
420.29001	5336.3
422.26785	2738.7
433.27509	2523.0
434.30557	3781.1
436.32132	5829.6
439.25946	6029.7
444.28818	7360.8
445.27313	3120.3
446.30557	3085.8
448.28461	2492.5
452.31781	3534.5
462.29904	5202.1
464.31625	7971.8
467.25375	15172.0
480.31058	4798.9
481.29166	3077.8
493.30481	5327.9
509.29971	4173.5
521.30109	5232.6
537.33398	3818.2
539.31085	5618.9
557.34314	3595.8
564.388	3210.5
565.36877	4768.1
573.3606	5425.7
577.90125	3060.8
582.39337	4383.0
593.36316	7060.2
600.40607	4032.7
611.37451	11371.9
620.40997	3942.1
628.40887	3316.9
629.38397	7111.1
632.43054	3635.7
643.39868	3443.9
646.42438	3240.6
647.3938	4806.0
664.43628	12513.4
665.4342	3105.0
676.89465	2894.1
682.44781	20505.5
683.45038	3237.2
692.42938	4052.0
696.4613	4183.3
700.45667	17398.0
701.45923	6843.4
710.44061	12413.0
711.44281	4267.4
718.46759	22389.7
719.46936	8395.2
720.09747	2984.7
728.45288	34186.3
729.45599	7144.2
732.4834	12522.0
733.48645	4938.3
746.46191	56049.1
747.46436	12968.8
750.49255	43321.1
751.495	10333.7
760.47833	9455.8
765.5072	3063.2
778.48889	53661.5
779.49219	12498.2
782.51868	22860.9
783.52667	3382.3
792.50085	3139.6
810.51434	33614.2
811.51715	7829.8
901.5318	3896.7
902.53961	2918.4
919.54565	7932.0
920.55127	3218.0
951.56805	4989.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000501
PEPMASS=1070.587769
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 643.3188) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000501
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000501
SCANS=4398
ADDUCT=[M+H]+
EXACTMASS=1069.580469354585
FORMULA=N/A
SPLASH=splash10-0592-0983001000-30a41a19bd7a399b66b3
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05986	4683.9
105.06993	67805.7
106.07332	2802.0
107.04918	29637.1
107.08195	4423.5
107.08559	80924.3
109.06492	19048.6
109.09747	4671.5
109.10124	74438.1
111.04415	11492.9
111.08046	15008.3
111.13676	2485.5
112.47776	2527.9
113.02332	6317.2
113.05976	35897.7
113.09615	17263.2
115.03922	4031.3
115.05429	10617.1
116.85946	2762.7
117.06994	54432.1
119.04929	8109.0
119.08562	62961.4
121.02828	4681.8
121.06487	32864.1
121.10124	52840.9
122.10463	3046.1
123.04412	28758.8
123.08045	23865.4
123.1169	31271.4
125.0599	8360.3
125.09618	56911.1
126.09962	4471.0
127.03915	5826.6
127.07559	3270.3
128.06201	9791.8
129.05455	7752.3
129.06992	53126.5
130.05789	2858.3
130.07774	2868.5
130.08644	3194.5
131.0493	10982.1
131.07034	16320.3
131.0856	76659.8
132.08894	5941.9
133.06487	39264.9
133.10121	44065.1
135.04424	6250.6
135.08034	37152.8
135.1169	72584.9
137.05969	20944.3
137.0963	14446.3
137.13286	5216.0
139.03897	11522.2
139.07542	26112.3
139.11183	6696.6
141.05473	20493.4
141.0697	24749.3
141.09102	7207.8
142.07799	4491.4
143.08563	50348.2
145.06488	16677.4
145.09554	3065.3
145.10129	61972.1
145.94777	2959.7
146.0813	48881.5
146.10428	3126.8
147.04424	10142.6
147.08043	32874.2
147.11691	41365.0
147.17714	2491.3
148.08388	2659.1
149.05977	17054.0
149.09616	18673.6
149.13263	11385.4
151.03888	4268.9
151.07553	33270.0
151.1118	47042.1
152.11504	2603.3
153.05469	8374.4
153.07013	3174.0
153.09123	6619.5
154.07777	2982.3
155.07053	18617.4
155.0856	41702.1
157.06485	14055.7
157.10136	47516.0
159.06581	4071.8
159.08067	20221.9
159.11703	41955.6
161.05995	9727.5
161.0963	15433.4
161.13261	64012.7
163.03955	3640.0
163.07556	27430.9
163.11191	7501.1
163.14867	5667.2
164.078	2855.8
164.09154	14307.1
165.05469	9852.5
165.06953	3706.9
165.09113	26026.3
167.07033	36856.4
167.08572	23307.2
169.06487	4867.3
169.08583	12902.5
169.10133	50488.8
171.08057	22859.6
171.11696	44999.8
172.11993	3020.0
173.05963	10778.8
173.09621	26975.5
173.13269	32961.7
175.07547	29989.5
175.11182	9055.9
175.14832	14835.3
177.05499	4681.0
177.09122	12347.0
177.12746	11471.0
177.16425	3196.1
179.07047	22917.1
179.08572	17823.9
179.14301	5869.9
181.06458	4360.0
181.08612	22479.1
181.1012	35082.1
181.12233	6171.4
183.08075	13704.8
183.10173	2923.7
183.11702	44840.8
185.0596	6714.9
185.08112	5553.3
185.09612	16738.7
185.13258	45389.0
186.13576	3018.0
187.07539	12981.3
187.11182	12498.3
187.14825	33665.4
189.05496	3896.2
189.09114	29739.7
189.12762	4747.8
189.16379	11123.9
190.0946	3339.9
191.07037	25735.6
191.08553	5314.9
191.10674	20313.0
193.08603	48823.3
193.10057	21614.3
195.06543	3804.6
195.08049	7485.7
195.10194	6500.2
195.11685	44746.0
197.08099	21581.3
197.09596	23042.6
197.13249	42669.8
199.07555	17663.1
199.09691	13771.4
199.1118	11468.8
199.14822	36501.4
200.15195	3829.5
201.09108	25860.1
201.12737	11665.8
201.16394	24626.0
203.07031	7408.9
203.08604	4655.5
203.10654	4704.4
203.14339	3834.7
205.08607	7601.3
205.10129	16304.6
205.12251	3396.8
207.06529	3664.2
207.08076	7206.2
207.10187	34661.8
207.11668	26261.8
209.08095	39543.6
209.0963	9590.0
209.11729	11723.2
209.13263	39151.5
211.07564	7698.1
211.09666	30857.8
211.11137	13816.7
211.14813	33628.3
212.15132	3081.5
213.09117	16593.6
213.11211	5519.9
213.12756	9106.6
213.16388	34669.3
215.07033	6154.2
215.09167	10842.6
215.10689	27038.5
215.17995	11539.9
217.08636	21432.3
217.10155	9729.3
217.12282	3822.8
219.10164	24136.4
219.11699	17847.9
221.09644	14710.7
221.1326	31577.9
223.07527	8509.2
223.11194	17339.3
223.14836	27524.8
225.09142	23882.2
225.11229	34739.1
225.12758	12223.7
225.16396	27553.5
226.13007	2939.4
227.10667	14728.7
227.14337	6291.8
227.17957	9911.2
229.08615	6526.6
229.10783	22595.2
229.15881	4496.8
231.10202	13968.9
231.11681	10356.0
231.17558	4168.5
233.08125	3744.9
233.09692	5384.8
233.11763	30711.5
233.13214	20782.8
235.09717	25538.1
235.11127	15220.4
235.13326	5179.3
235.14832	24080.6
237.09111	10590.0
237.11226	12175.0
237.12756	18222.7
237.16408	30652.4
239.09622	2927.6
239.10689	18320.0
239.14331	14072.5
239.17978	23906.4
241.08633	8657.8
241.10794	3119.6
241.1225	11343.6
241.15868	7292.1
241.19521	13305.7
243.10204	24209.1
243.11649	4859.7
243.13844	4765.3
243.17451	7179.9
244.10571	3210.3
245.09528	3634.9
245.11734	8396.1
245.13281	17598.4
247.09737	4297.3
247.11191	9170.7
247.14828	20295.7
249.09103	3990.8
249.11316	13208.6
249.12766	10714.0
249.16373	21319.1
249.8295	2889.0
251.09273	5452.1
251.10716	12222.7
251.12804	35586.9
251.1433	9293.2
251.17964	22543.1
252.18463	3065.6
253.1073	18207.1
253.12236	11279.7
253.15897	8172.8
253.19537	13911.4
255.10138	7574.6
255.12268	9921.2
255.13828	7484.4
255.17451	5379.3
257.11731	18441.1
257.13284	12150.6
257.15363	4678.4
257.18985	5166.4
258.13382	6427.5
259.09705	5808.1
259.11163	10805.4
259.1337	6649.7
259.14795	12365.2
261.11261	70442.9
261.12723	9828.2
261.16379	17639.7
262.11658	4898.9
262.16885	3093.6
263.10696	11201.4
263.12851	7395.8
263.14359	8784.8
263.17947	15887.9
265.12283	12917.0
265.15909	16189.5
265.19525	15958.8
267.1019	22850.6
267.12347	4991.6
267.13824	9639.2
267.17459	9534.9
267.21091	9228.2
269.11722	9130.6
269.13892	37529.9
269.18967	14574.8
271.09729	3309.5
271.1171	10274.6
271.13306	11487.7
271.14865	15237.3
271.16965	4330.9
271.20584	5818.4
273.11301	7379.8
273.12799	8727.9
273.16385	9525.6
275.12766	7423.9
275.14355	9435.9
275.17889	18393.5
276.14444	15921.3
277.10754	5961.3
277.12292	8485.9
277.14523	4796.5
277.15915	9959.3
277.19534	10920.4
279.12308	152044.1
279.13779	10459.4
279.17456	10192.2
279.21078	3138.2
280.12619	9094.1
281.11841	5831.1
281.13724	8206.7
281.15399	7683.4
281.1904	6469.3
283.09662	4257.4
283.13321	8023.1
283.14832	5303.5
283.20566	6060.5
285.11218	33815.0
285.12686	3841.4
285.14883	3301.9
285.16406	8320.5
285.22153	4217.0
286.11581	3847.4
287.10638	3471.7
287.12778	6784.1
287.14709	6521.3
287.17975	11630.6
287.20047	3294.7
289.108	4530.6
289.12274	6033.3
289.14377	5982.3
289.15897	9091.1
289.19525	12433.3
291.13828	11298.5
291.17358	6142.3
291.21158	14907.5
293.11789	4327.3
293.13785	4310.9
293.15359	8911.7
293.18939	4204.5
293.22702	5858.8
294.15488	14040.9
295.09695	3179.8
295.11746	3598.9
295.13293	6940.0
297.13354	312271.4
298.13684	22509.4
299.12796	5614.6
299.1438	12425.0
299.17984	3956.5
301.10733	7925.9
301.1235	5259.9
301.14349	9587.6
301.15952	7109.4
301.19531	7104.5
303.12299	80308.5
303.13821	8507.7
303.15839	3150.4
303.17438	10447.7
303.21124	4951.1
304.1261	4865.4
305.13834	6016.3
305.15402	9806.5
305.19006	4747.1
305.2272	3183.0
307.13361	7153.4
307.16986	6092.9
307.20618	3767.1
309.14832	5584.2
309.18631	4115.2
309.22125	10732.3
311.12741	4296.2
311.14349	3163.7
311.1803	6897.3
313.10696	5236.3
313.14359	6524.2
313.15903	6550.8
313.19568	6406.0
315.12259	6830.0
315.14279	29994.4
315.16028	5477.7
315.17493	5838.4
315.21094	5990.0
317.13809	5049.6
317.15497	10816.3
317.19153	5132.9
317.22675	7901.2
319.11774	15239.0
319.13275	6105.7
319.15259	3393.3
319.16956	11203.8
319.20502	7906.1
321.13336	119961.0
321.14822	5666.6
321.18533	9188.4
321.2211	3794.4
322.13666	9020.9
323.12784	4091.4
323.14749	5774.6
323.16483	6150.7
323.23749	4875.7
325.14233	5614.5
325.16013	5764.2
325.19583	5169.1
327.15845	5037.3
327.17532	4830.9
327.21097	5931.0
329.13828	5078.3
329.15552	6052.4
329.19229	5404.4
329.22672	5983.7
331.11768	17179.2
331.13553	3489.9
331.15292	6362.2
331.16992	5939.8
331.20657	3741.3
333.14883	7761.6
333.18533	8626.2
333.22162	4975.3
335.16431	5761.2
335.20038	4308.1
335.23691	23744.9
337.1282	11258.5
337.17957	6519.3
339.12384	4740.6
339.14355	66888.1
339.15921	4495.3
339.17627	4301.6
339.19443	4065.4
340.14673	4916.2
341.1554	4289.0
341.17236	3939.4
341.19067	8366.2
343.17007	9885.8
343.20602	5610.7
345.14938	5027.6
345.16763	5890.6
345.18576	6473.5
347.16464	8760.9
347.20148	5306.9
349.12741	27407.0
349.18076	7716.7
351.23135	6400.0
353.15607	4416.5
353.17368	6040.0
353.19275	4694.1
353.24759	22740.1
355.13681	3755.7
355.17169	5617.3
355.2074	5497.4
355.24261	4856.4
357.15186	6211.9
357.18564	7304.6
357.22153	6081.6
359.20169	11276.3
359.23785	5922.4
361.17957	7992.2
361.21692	6567.1
361.25272	6644.8
363.15936	8950.7
363.19583	3581.5
365.17484	7475.1
365.2114	6294.1
367.13821	10691.2
367.2074	4165.4
369.16708	3532.0
369.18652	5663.1
369.22214	8179.6
371.14856	6563.9
371.20178	6761.5
373.21698	6368.8
375.1615	3956.4
375.19604	7652.3
375.23233	4983.2
377.21133	4305.2
377.24768	26433.8
378.25278	3508.0
379.15173	4183.1
379.18991	4975.5
379.26306	5026.3
381.16824	6594.2
381.18954	6627.0
381.22263	5576.1
383.23788	5548.6
385.16269	4377.3
385.21704	5528.8
387.17844	3545.6
387.23264	10652.3
389.21252	3040.8
389.24915	3524.8
391.15234	3420.3
391.18973	5098.6
393.16913	5867.0
395.20142	3111.1
395.23663	6457.1
395.2587	8083.3
397.16495	7961.2
397.19666	4072.7
397.21899	4472.3
397.25287	5582.9
399.23312	6619.9
399.26852	4175.1
401.21271	6648.7
401.24734	5368.0
403.22705	6078.0
403.26303	4279.4
405.242	16890.6
406.24625	4249.3
407.16809	4100.0
409.216	5693.2
411.18066	8874.8
411.26794	3574.7
413.21539	3289.4
413.24835	10289.2
415.17389	6512.9
415.22665	8097.8
415.26508	3895.7
417.24347	4456.4
419.21988	3531.9
419.26001	8294.8
423.25375	12687.7
425.2485	9061.2
427.17374	4420.6
429.19205	11058.6
429.24185	3382.0
431.25897	3463.3
433.18427	4471.7
439.22736	3681.8
439.26196	4598.9
441.24347	8173.0
443.25836	10662.7
445.18478	3797.9
445.27457	11576.2
447.34888	4903.5
451.22693	4843.3
453.27744	3529.1
455.2081	3811.5
457.24023	3505.7
457.27249	5867.9
459.22211	3523.8
459.25162	13166.2
461.26938	7957.4
463.26013	5020.1
465.27866	4611.4
469.23535	4336.2
475.21082	5073.5
475.28488	7524.2
477.2276	4940.7
477.26273	5343.0
481.27081	6286.4
483.21924	3696.9
483.28906	8877.7
491.24774	4020.9
493.22061	5495.4
499.28592	6527.7
501.29956	10656.7
507.28964	9769.7
509.30453	5887.7
511.24725	4186.3
511.2836	3551.0
517.26959	3614.9
519.31366	4916.3
525.29926	15782.0
527.31708	5195.2
535.28412	12308.7
536.28986	3864.6
543.27252	5933.2
543.31073	13467.7
544.31189	3720.8
545.28198	4713.9
545.32495	5743.4
553.29517	25342.7
561.28351	4877.1
561.32281	4779.8
567.34607	8011.2
571.30548	30055.7
572.30762	6092.9
579.29382	3956.7
581.29016	8736.7
589.31659	30582.3
591.34418	6586.4
593.32288	5913.4
599.29956	8578.8
607.32538	9303.4
609.35962	13520.2
611.33167	16732.4
611.37494	7728.7
613.35083	3766.8
617.31085	8309.3
619.34222	16902.8
620.34467	8383.2
627.36938	8814.1
628.37158	3634.5
629.34424	9441.0
629.38397	11442.2
637.35297	44134.3
638.35687	7457.3
647.35693	8941.0
647.39941	6288.4
655.3631	82256.9
656.36719	19556.6
665.36499	4338.9
672.50323	3589.9
673.37378	119155.4
674.37836	30612.8
691.38422	103345.6
692.38989	19926.7
706.84045	3241.4
709.39368	42901.5
710.39624	10512.2
727.40356	30056.2
728.41058	7098.3
745.41565	4797.3
828.49084	4702.7
890.48755	10108.3
908.49438	3764.7
1019.90277	2996.3
1020.54889	6320.6
1038.56177	9362.0
1039.56543	5670.6
1090.25769	3776.2
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000502
PEPMASS=1090.187547
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 662.9185) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000502
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000502
SCANS=4399
ADDUCT=[M+H]+
EXACTMASS=1089.180246577798
FORMULA=N/A
SPLASH=splash10-001i-0952102000-6c272b880cbc96451ae6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05981	2526.2
103.05426	4464.9
105.0699	66869.1
106.07331	7458.1
107.04914	48582.6
107.08549	114543.4
108.05236	6315.4
108.08878	8191.4
109.06481	70426.8
109.10117	58999.8
110.06806	5075.9
110.10449	3127.1
111.04406	5250.6
111.08042	30726.4
111.11685	12964.9
113.05967	5281.8
113.09595	6671.4
113.12734	2824.5
115.05428	6089.9
117.0698	55186.6
118.07314	2622.9
119.04923	4280.7
119.08551	69256.7
120.08871	5043.8
121.06475	30038.7
121.10114	79923.2
122.10435	5541.7
123.04395	7945.5
123.0803	32171.0
123.11681	42985.5
124.12035	3436.0
125.05975	20528.8
125.09599	12690.3
127.07548	12621.2
128.06181	6110.5
129.06973	39716.9
130.07303	4029.4
131.0491	26032.2
131.08554	82686.0
132.08871	6539.0
133.06474	47546.6
133.1011	68641.0
134.07237	13112.8
134.10429	7096.9
135.08034	36023.2
135.11682	33394.5
136.12021	4831.8
137.05968	8062.9
137.09607	27482.8
137.13245	94378.4
138.13585	7526.5
139.07538	11551.5
139.11163	30532.1
140.11482	3637.0
141.06958	25287.3
141.09091	9155.9
142.07782	3615.3
143.0701	5990.4
143.08554	44245.2
144.08862	5296.4
145.06471	26321.8
145.1011	62814.6
146.1044	7891.6
147.08038	35255.8
147.11682	58371.2
148.12013	4589.7
149.05956	4304.5
149.09625	29707.0
149.13246	47073.6
150.13568	3581.6
151.07539	25774.5
151.11159	15887.5
153.06996	4240.1
153.09106	21349.8
153.12737	6089.4
153.82555	2832.4
155.06995	2922.6
155.08546	31918.1
155.10635	6782.8
156.08861	3297.6
157.06488	12272.3
157.08582	2762.8
157.10121	46151.6
159.08046	29879.0
159.11688	38266.5
161.09615	37939.3
161.1324	22705.6
163.0753	11979.6
163.11166	32797.9
163.14815	39050.8
164.15138	3394.5
165.07008	3703.3
165.09091	15916.1
165.12737	51804.5
166.09413	3127.8
166.13092	4241.5
167.0701	6433.4
167.08554	26226.5
167.10678	7203.4
167.14304	16430.1
169.08597	7699.3
169.10114	53801.6
169.12198	4395.5
170.10429	6035.8
171.08046	14564.0
171.10121	3092.5
171.11684	32452.7
173.09612	11536.1
173.13242	35127.3
175.07538	5511.4
175.11168	33705.4
175.14809	50985.3
176.11504	3664.9
176.15164	3849.5
177.09102	35789.9
177.12712	13099.6
178.09418	4668.5
179.08514	6127.5
179.10655	25786.4
179.14281	5059.2
181.06485	7951.6
181.10115	26968.8
181.12228	10455.6
182.10463	5398.6
183.08057	18635.0
183.10184	6013.4
183.11684	42514.1
184.1196	4389.6
185.09602	28562.1
185.1326	23849.8
186.0994	3911.1
187.07507	6653.8
187.11171	30363.4
187.14828	14432.1
188.11485	4460.3
189.09105	9935.3
189.1272	27778.1
189.16373	20354.4
190.13065	3845.1
191.10634	13877.8
191.14297	53854.4
192.14619	6566.9
193.10104	12477.6
193.1223	11719.8
193.15842	12808.4
194.50929	2847.1
195.08031	5134.4
195.10135	8034.5
195.11659	19141.1
195.13792	7111.2
196.11966	3195.3
197.0961	11900.2
197.1174	32943.5
197.13231	19941.6
198.12047	5054.7
199.11143	23060.0
199.14793	28811.8
201.09087	23352.9
201.12695	22292.8
201.16347	18013.4
202.13058	3003.9
203.10643	21982.4
203.14278	4688.5
205.10127	6688.8
205.12222	43227.6
205.15865	9783.8
206.12547	4443.8
207.10156	3601.5
207.11671	12033.6
207.13773	10600.2
207.17383	4930.5
209.09618	20772.5
209.11731	6676.0
209.13243	15433.0
209.15355	12184.8
211.1116	48186.5
211.13254	6282.8
211.14809	15592.7
212.11528	4846.1
213.09074	3231.7
213.1274	19660.3
213.16409	8406.7
215.10652	10035.1
215.14325	13319.0
215.17976	14677.9
216.18262	3002.5
217.12222	9811.1
217.15891	23159.9
219.11659	6739.6
219.13797	24525.7
219.17453	2780.9
221.09624	3912.2
221.11703	11203.4
221.13249	16235.8
221.15366	7647.2
222.13594	5585.0
223.11157	4259.6
223.13312	28024.0
223.14787	15690.0
224.1151	3121.4
224.13666	4598.7
225.09103	4061.2
225.12737	18380.1
225.16399	11176.4
227.10675	45840.6
227.1429	8590.3
227.17949	11901.6
228.11006	4792.7
229.12233	89433.2
229.15907	8859.6
230.12541	13722.0
231.13802	30839.7
231.17412	10590.0
233.13222	7504.8
233.15381	11154.0
233.18968	10012.4
235.11157	4248.8
235.13263	6632.9
235.14845	12839.2
235.16901	19080.2
236.15157	5787.8
237.12721	9796.3
237.14848	7399.4
237.16386	8050.2
237.18428	3229.9
239.10654	3542.1
239.14279	17620.8
239.17905	5552.9
241.12222	5522.7
241.14392	12886.3
241.15794	18628.7
241.1949	11458.6
243.13806	10563.5
243.17406	20428.7
245.11737	34030.4
245.13072	4781.3
245.15364	6069.0
245.1902	11368.3
246.12094	3977.1
247.13289	31162.3
247.14767	9374.8
247.16876	7587.6
249.12718	7911.5
249.14851	72602.9
249.16162	6221.0
249.18445	6319.1
250.15187	11908.1
251.14297	11680.0
251.16451	7532.7
251.17984	6449.0
251.20113	7590.5
253.15865	6701.5
253.17973	11311.2
253.19498	7671.3
254.16104	3243.2
255.13817	11548.7
255.17381	3660.3
257.15387	21365.0
257.19012	9227.0
258.15714	3385.4
259.14844	5895.5
259.15652	3660.7
259.16885	18076.5
259.20596	4844.9
261.14865	6739.8
261.16312	6669.7
261.18478	21292.4
262.18817	5367.6
263.1438	4629.5
263.17972	5548.4
264.14755	3004.8
265.12207	5726.7
265.14474	3935.3
265.15875	10088.3
265.19476	7177.5
267.13812	12643.2
267.15915	24993.8
267.17441	12458.8
267.21051	4476.6
268.16229	3905.3
269.15323	14430.5
269.19012	13134.9
270.19333	4049.0
271.16968	6635.7
271.20599	6337.7
273.14899	5711.6
273.16397	4129.8
273.18512	7442.3
275.14258	4130.7
275.16428	5777.7
275.17828	5095.2
275.2005	8539.8
276.14557	3440.1
277.15851	9125.9
277.18036	6230.5
277.19498	7005.7
277.21619	4566.7
279.15952	4609.7
279.17429	5615.3
279.19559	13520.4
281.15399	8289.2
281.18875	2945.1
283.14777	3346.5
283.16986	17901.5
283.20523	5193.6
285.14862	9329.7
285.16867	8998.6
285.18466	9046.6
287.16382	7725.6
287.2001	10770.7
289.15878	6677.1
289.18005	4782.7
289.1947	3535.9
289.21588	3560.5
291.15927	3271.2
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291.21014	3549.8
293.15366	13400.6
293.19006	8899.9
293.21014	3325.1
293.2261	5305.4
295.16962	20814.4
295.18896	3316.7
295.2048	14083.4
296.17276	4550.3
297.18503	4823.4
297.2059	5274.1
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301.16019	4286.9
301.17944	13509.0
301.19522	5326.6
301.21622	13998.2
302.1824	3396.7
303.15836	5947.9
303.1741	5574.7
303.21106	3900.9
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305.15399	3852.7
305.19058	4531.8
305.21088	5459.2
307.16943	7466.0
307.20673	4954.8
309.14789	4439.1
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309.18454	13434.7
311.16467	16871.8
311.18146	3977.7
311.20099	9459.9
311.23691	7573.6
312.16748	6253.9
313.17926	8772.8
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314.22025	3413.2
317.19006	6776.8
319.16971	9114.3
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319.2066	6437.0
319.22568	4770.5
321.18488	10662.1
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323.2001	4963.0
325.17871	4641.1
327.19534	5534.7
327.21255	3928.8
327.23117	4700.8
329.1748	9484.5
329.21008	4119.8
329.24683	5906.4
331.22568	7200.7
333.18478	5875.5
333.22122	4500.6
335.20102	10002.3
337.1799	11233.2
337.19772	4039.5
337.21597	4369.2
339.19525	5215.0
339.23169	6608.9
341.2482	3626.7
345.18549	7513.5
347.20148	5722.6
347.22	4354.6
349.21735	4558.7
349.25314	7260.2
351.26846	3461.3
353.17456	4355.4
353.21188	7699.3
355.18961	24616.2
355.2272	3957.5
356.19397	4138.9
357.20563	6375.6
357.24207	6588.1
361.21597	8094.5
363.19577	9890.8
363.23056	4886.5
365.21057	4425.3
367.06812	3152.9
367.26318	40758.5
368.26715	9443.8
369.20529	9072.1
369.27893	3238.0
371.19974	4440.1
371.22037	5550.6
373.23737	4824.0
377.21088	3871.8
377.24719	3284.5
379.22702	10810.1
381.20605	12527.1
381.24066	3711.9
382.20856	3411.8
383.25778	12403.8
385.24969	5286.1
385.27359	73071.2
386.27667	13879.6
389.21194	14607.9
389.23291	5076.3
390.21387	4922.2
397.23749	7553.1
397.2735	4221.0
399.21582	9374.1
401.26782	17007.5
403.22672	4692.4
403.28455	73233.1
404.28683	16327.4
405.24167	4056.7
407.22385	15318.6
408.22446	3963.9
415.22519	5114.4
415.24991	4320.0
415.28323	6663.5
421.23669	7583.9
421.2952	13703.3
422.29938	6766.1
423.23105	3304.8
425.23099	13536.1
426.23792	4386.2
430.24515	4861.7
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1197.79053	3630.4
1502.40894	3948.8
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1701.21045	3570.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000503
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1357.92175	2991.5
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BEGIN IONS
TITLE=GNPS2LIB00000000504
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
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INCHI=N/A
INCHIAUX=N/A
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MS2_EXPLAINED_INTENSITY=N/A
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267.13834	9337.7
267.17416	15659.8
267.21045	5423.4
268.16608	12706.3
269.12842	7840.3
269.15381	7166.3
269.18991	28857.6
270.11255	78510.9
271.11581	11413.8
271.16888	13699.2
271.181	8591.3
271.20544	6507.6
272.12784	5413.4
272.1853	4596.9
273.14941	4605.2
273.16333	11332.6
273.18506	14231.3
274.1438	5687.3
275.12881	4639.1
275.14313	9104.0
275.1785	17796.1
275.20059	10672.9
276.16	6384.8
277.14432	4747.9
277.15866	13935.4
277.19498	19968.0
279.15976	5513.3
279.17468	30202.3
279.21054	15075.1
280.17764	6776.0
280.19083	83208.1
281.13852	19396.0
281.15353	10221.5
281.19141	20942.3
282.14185	3947.5
282.19458	3907.6
283.15421	22337.5
283.16821	6937.8
283.2056	17846.7
285.16455	3890.0
285.19156	6304.9
285.22131	5918.7
287.16519	5167.9
287.1796	14415.2
287.20081	6074.9
288.12338	9524.0
289.15948	6322.5
289.19427	18636.4
290.17496	3910.7
290.20032	4796.0
291.17413	11298.7
291.21057	9510.1
292.17902	6163.9
293.18985	21099.3
294.19424	4372.0
295.17014	11926.6
295.2056	42571.3
296.18613	4552.0
296.20917	9495.9
297.13269	3804.3
297.19073	17609.8
297.2211	17836.7
299.17908	11067.8
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300.13397	15322.8
301.15921	4888.6
301.17874	3507.8
301.19543	15207.3
301.21655	11792.0
302.22049	3571.7
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303.19534	8113.1
303.21127	7547.6
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306.1701	9947.4
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313.216	9429.9
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329.24738	11257.8
331.20581	13901.3
333.18518	8496.8
333.22137	7752.6
335.1839	5520.8
335.20178	7169.3
335.23718	9898.2
336.09787	24197.8
337.08252	23994.1
337.10059	5616.1
337.21622	11448.5
338.19693	23480.2
339.17102	9952.7
339.19675	5674.8
340.0813	19614.8
340.12921	7620.1
340.2121	53510.6
341.08432	4862.2
341.21414	11894.6
342.08591	3835.7
342.20981	7540.8
342.23331	3808.6
343.22617	11500.0
343.24341	8105.4
345.2215	7747.3
347.20139	7815.0
347.23758	6648.3
349.21597	9847.2
349.2529	16546.9
350.21906	3573.7
350.25543	3653.1
351.23303	9916.8
352.17584	8468.2
352.22964	3803.6
355.19034	8227.9
355.2258	6209.2
356.19501	19368.8
356.29495	3967.1
357.20038	4535.1
357.22165	3527.6
359.23706	5863.1
361.21622	6115.7
361.25259	16133.9
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364.2113	11305.7
365.24802	7961.2
366.06097	7188.4
367.2269	4704.9
367.2634	5455.8
369.24152	3913.4
371.23715	7516.2
373.20108	7668.2
373.22284	20420.3
373.25269	10398.2
373.32156	7356.6
374.20758	7165.7
374.25775	6503.2
375.13474	6199.7
375.26846	10540.1
379.22852	3908.2
379.26303	7086.1
381.14648	5801.7
381.27869	6557.2
382.2428	4035.8
384.20166	43296.5
384.25262	9128.9
385.20361	10689.0
385.22644	4904.7
385.25394	8150.2
387.21463	19630.2
387.26801	6834.7
388.2193	4484.9
389.24765	8111.5
391.23447	56947.8
391.26083	6371.9
392.16135	6144.1
392.23782	14858.0
393.14386	31573.5
393.27863	18811.7
394.14551	7076.4
394.23849	3855.9
394.28168	7792.5
395.25919	6299.9
396.26077	6268.0
398.23361	3561.0
399.26987	21366.3
400.19626	10962.4
400.27139	4461.2
401.24799	5634.3
401.28433	3650.7
402.16772	4267.9
402.2822	4880.4
403.26373	7003.4
404.16006	3866.0
404.24277	20002.0
405.24738	5619.2
405.28012	7259.9
406.28369	4690.4
407.13409	4484.8
408.20129	12428.5
409.13937	10865.2
410.17117	4643.5
411.28467	3747.9
412.24893	14653.9
413.21912	4020.4
415.26196	5101.9
417.27921	9724.8
418.13989	10029.8
418.28558	3687.3
419.12387	9078.0
419.26038	4621.6
422.13483	6024.2
422.17154	5339.3
423.29007	5102.1
424.25626	9832.6
425.284	8110.4
427.15051	6292.9
428.14499	56951.2
429.14819	17282.3
429.2771	5274.8
430.2428	34848.6
431.24844	8727.3
431.29395	35873.8
432.29855	8993.9
433.27457	4050.2
437.30646	3695.0
441.14148	6982.7
441.28018	8972.7
443.29431	21326.1
444.27219	26507.5
444.30112	6159.3
445.2767	5367.0
446.30807	4888.8
447.28766	4175.0
448.15125	5182.4
449.18201	7931.2
449.30457	13070.2
450.1665	14907.7
450.25818	3373.4
450.31088	9132.2
451.12491	60640.6
452.10678	12180.9
452.12973	14706.1
453.11188	4822.5
457.31116	9915.1
462.30115	5829.5
463.32037	20839.6
464.27905	3987.3
464.32227	11405.5
468.15146	42854.1
468.27475	4287.7
468.30981	6699.5
469.13501	284826.0
470.13919	61186.4
475.28531	11184.9
475.32114	49067.3
476.32324	15635.4
477.17731	9718.1
478.16245	19123.9
478.33032	4596.0
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480.10425	11822.9
481.33093	5889.9
486.16269	12829.5
487.14554	175684.8
488.14886	45993.4
488.26328	28133.3
489.26816	10348.1
489.33578	7736.3
491.31467	5420.0
493.29724	3691.9
493.33136	17834.5
494.33313	6562.9
495.18884	8060.5
495.34744	10029.7
496.30618	13817.5
497.13004	7948.0
497.1651	7422.3
497.30801	4354.4
498.11392	9128.4
503.15973	3804.4
503.31348	6241.4
504.34656	8789.1
506.32455	5109.2
507.3111	7842.4
507.34683	49970.4
508.34814	20866.8
512.28784	4311.2
519.30884	6260.8
520.31171	3937.4
525.35657	12484.1
528.33228	13227.4
529.33508	8670.5
532.34241	23844.2
533.16669	14962.6
533.35065	5401.6
534.15942	10326.8
536.37305	9812.1
537.32227	3815.2
539.18182	12692.2
539.3371	5293.5
539.37335	22177.9
540.37256	16060.5
547.33789	4657.6
548.37518	20918.2
550.19568	19541.7
550.34998	4007.7
551.17822	11711.9
551.33441	14590.4
552.17615	8950.9
554.19348	5915.8
556.36481	3918.2
557.38245	3693.5
558.35596	8188.7
560.18127	7248.6
561.16498	6126.2
564.36847	77403.1
565.37183	31467.7
566.3775	5451.6
567.21973	9497.2
568.203	52400.2
569.20862	17905.6
572.32269	4631.8
576.36871	39331.8
577.20984	4700.0
577.37079	13376.5
578.15295	13554.1
579.37	4484.8
580.16663	5904.1
580.39917	23823.3
581.40308	10464.2
582.38031	12572.4
583.36304	7958.3
586.21442	27096.4
587.21613	8986.7
590.19012	12235.9
590.38361	14642.6
591.38104	4774.6
594.37927	5550.6
595.38312	4364.9
596.19788	11544.1
596.3949	23658.1
597.39777	11968.7
605.20367	12862.4
606.20734	4243.4
607.21637	4414.0
608.20166	31729.1
608.35657	14480.6
608.39667	111922.7
609.20575	11143.5
609.35876	5865.7
609.39923	40134.5
610.40186	7581.7
612.42664	6996.7
614.20923	5955.0
618.18365	5669.6
620.21381	4508.3
620.35931	4580.4
622.40912	7538.9
623.21356	16470.4
624.21844	5459.2
626.40967	16513.2
633.19836	12857.1
635.20807	4697.5
636.19507	7304.8
640.2439	6015.8
640.42169	172623.8
641.42432	59609.1
642.42804	10150.8
648.21008	8792.7
649.19922	7144.0
652.38306	28892.4
653.2207	13709.9
653.38806	13002.7
654.21594	4269.1
658.43323	18310.2
659.43494	9588.3
670.39801	7385.0
671.23132	8876.7
672.22913	5185.1
674.22168	4361.9
677.22357	7348.2
684.41016	58648.6
685.41443	27936.2
702.42102	9497.4
703.42352	7801.8
710.24469	4474.7
716.33014	3841.3
720.23077	5544.8
738.2406	20752.8
739.23883	5285.3
748.22833	13815.9
749.22266	11276.9
755.27057	5692.9
756.25287	18115.0
757.25189	6357.0
765.25079	24561.6
766.23486	96701.0
767.2392	33128.7
768.24652	7679.4
783.26208	36272.7
784.2475	83669.4
785.24982	37962.2
786.25165	8559.9
798.26996	6028.6
802.25909	4716.9
816.28088	10565.2
819.29651	13305.3
836.31995	10220.9
837.30902	36877.8
838.31213	21874.9
839.31189	6766.1
847.28876	5841.4
854.3382	7720.5
855.31964	25390.3
856.31879	9053.7
864.31659	8748.1
865.30322	36257.0
866.30756	15847.0
882.33112	38614.6
883.31696	57613.3
884.31866	31709.7
904.31451	4186.7
905.30768	3936.0
921.33649	6819.0
922.32776	26296.7
923.32886	12270.5
939.35327	15572.7
940.33441	24499.0
941.3429	10126.7
961.33923	4698.0
980.34558	4999.0
996.3692	10997.3
997.37122	10053.6
998.36523	5532.7
1008.41382	4114.0
1008.71222	4598.6
1014.69855	6281.7
1025.43604	5257.2
1032.70569	3811.7
1048.70483	4518.7
1049.37231	4860.6
1049.71252	4550.7
1050.71594	8512.1
1058.68567	5496.7
1066.72339	9824.1
1067.37805	7843.8
1067.72131	6290.5
1068.72852	25071.5
1076.40198	6674.8
1076.69348	6682.9
1085.38623	9848.7
1086.39392	5958.9
1092.69641	4962.8
1093.70422	4843.8
1094.71008	19068.3
1103.39819	7618.4
1104.39795	5082.0
1110.70312	23216.6
1111.70264	25955.2
1112.7196	95307.3
1277.52661	5939.8
1294.54138	10640.0
1295.53589	16876.5
1312.55701	35074.7
1313.55273	23361.9
1314.55054	12604.2
1428.82812	3926.5
1635.27942	4660.3
2145.90991	4328.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000505
PEPMASS=1111.727557
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 684.4586; sirius atomic difference: 41C, 64H, 8O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000505
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000505
SCANS=4402
ADDUCT=[M+H]+
EXACTMASS=1110.720257332035
FORMULA=N/A
SPLASH=splash10-003r-0941010000-2886232806cdfd498bb6
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.71749	2574.9
105.06982	56410.1
106.07297	3593.8
107.04906	6931.7
107.08193	5259.9
107.08544	60529.4
108.08857	3474.4
109.02834	2718.4
109.06474	15174.3
109.10113	54315.9
111.04404	3518.8
111.08041	6370.1
111.11668	2860.3
112.02332	2552.6
113.05952	5377.3
115.05427	3627.8
117.06978	23132.4
119.08548	140178.5
119.62246	2667.5
120.08887	7244.9
120.14497	2337.7
121.06464	27850.9
121.10108	74461.2
122.1044	3699.7
123.08025	12545.4
123.11677	48215.2
125.05969	8608.8
125.0961	5678.2
127.07524	25683.2
129.05457	2633.6
129.06978	15017.0
131.08549	58143.5
133.06477	10929.7
133.10112	88100.1
134.10443	4022.8
135.08037	20633.2
135.11153	5244.0
135.1167	66495.0
136.12007	2893.0
137.05946	5014.0
137.09592	26644.6
137.13226	12496.0
139.07518	6705.6
139.11166	3477.6
141.0696	11788.0
141.09085	5889.8
143.07021	14152.8
143.0854	27223.6
145.06458	4399.8
145.09546	4678.2
145.1011	64816.5
146.10431	6010.8
147.08032	20093.9
147.11671	50180.8
148.12022	4346.3
149.09599	17675.5
149.13242	29743.3
150.13574	3086.8
151.07529	5462.5
151.11188	10199.2
153.0909	10864.3
155.08562	18178.2
155.10634	6060.6
157.10123	41283.6
159.08043	7011.4
159.11061	5032.3
159.11682	65502.3
161.09599	39923.9
161.1324	39133.5
162.09991	2975.4
163.07513	9544.5
163.11183	24959.4
163.14793	12254.7
164.96965	2581.2
165.09097	47538.7
165.12759	2640.5
167.08533	5472.2
167.10654	4120.2
169.08612	18053.0
169.10103	39562.1
171.08064	3305.2
171.11668	36775.1
172.12071	3217.4
173.09619	7122.3
173.1324	50955.0
174.13571	4935.6
175.11176	19703.1
175.14804	76579.1
176.15141	4918.5
177.09079	4766.9
177.12741	7678.9
177.1635	6904.3
179.08524	3913.7
179.10661	27637.7
179.14331	3055.5
181.08559	14586.2
181.10098	15493.5
181.12187	7837.5
183.10152	193518.7
183.11639	36566.7
183.30823	2377.5
184.105	11287.1
185.07103	2438.0
185.09573	4238.2
185.13222	39447.1
187.11183	15098.6
187.14815	34435.1
188.15079	3011.3
189.09058	14219.4
189.12718	10248.9
189.16368	15839.0
191.10658	5729.1
191.14294	13806.5
193.1011	4421.6
193.12201	5560.9
195.1167	17773.4
197.09592	4735.1
197.11696	9857.8
197.13234	41082.9
199.09624	12301.1
199.11156	8266.2
199.14795	23427.9
201.11201	32482.0
201.12691	17388.2
201.16359	56781.5
202.16739	4572.6
203.14287	9168.8
203.17975	3106.5
205.12219	5686.0
206.17067	2445.5
207.10133	14112.0
207.11662	12502.9
209.13196	19372.6
211.11153	4949.2
211.14809	29093.6
213.12729	16368.4
213.16371	20566.6
215.1429	21970.7
215.17952	8279.9
217.12238	3616.3
217.15863	6772.3
219.13776	3402.4
221.11725	3909.6
221.13229	13403.0
222.64668	3002.6
223.09607	7361.9
223.13281	8353.6
223.14807	25804.5
225.11203	16572.3
225.16391	10715.1
227.14293	9702.6
227.17947	17449.0
228.18239	3325.5
229.12234	2925.5
229.15852	7560.5
229.19496	21198.3
231.11678	3471.6
231.13731	2952.1
233.13217	7825.1
235.14799	16481.4
237.16386	25654.4
239.1431	10583.3
239.17906	9359.1
241.14433	4100.4
241.15848	10116.2
241.19461	12658.7
243.1228	6537.1
243.17471	3820.9
243.21095	7399.7
245.13193	2971.3
245.15358	4481.3
247.14752	5424.8
249.12756	3305.3
249.16386	10332.7
251.14288	7147.4
251.1794	12800.6
253.14311	3357.3
253.1582	6648.0
253.19502	80676.1
254.19792	6812.6
255.17387	7201.8
255.21017	16111.8
257.15393	4505.7
259.14816	7133.2
259.16928	5669.1
261.14972	2889.6
261.16388	6687.1
263.14371	3670.9
263.17944	4127.3
265.15817	4533.1
265.19479	10033.7
267.13794	3476.7
267.17352	4397.1
267.2103	9294.3
269.13904	2848.6
269.18967	5708.8
269.22574	11826.3
271.16925	4313.8
271.20557	55647.5
272.20847	5094.7
273.1481	11725.2
273.16333	6695.7
273.18451	3586.0
275.17941	6864.4
277.19531	9537.2
279.16003	3641.4
279.21066	39692.2
280.21436	3146.2
281.15372	10347.6
281.19037	2594.8
283.16885	5410.7
285.14944	2899.0
285.16397	4289.2
287.17911	3175.7
287.23669	3271.5
289.19476	4795.6
291.15863	13344.8
291.21066	7158.1
293.18991	4940.0
293.22644	22802.1
295.15375	4698.9
295.20514	14320.9
295.24234	10515.2
297.22119	23996.3
299.16422	3275.5
299.18008	3907.2
301.1795	4729.2
301.19553	4399.5
303.15863	9334.8
303.21066	5665.3
305.17419	3306.6
307.17041	3908.9
307.24225	2710.9
309.16922	6847.6
309.18546	3476.8
311.20096	5374.6
311.23657	31901.5
312.23984	2819.5
313.17972	4467.1
313.21613	10949.9
315.23169	21293.9
317.17474	7040.5
317.22614	7485.2
319.20593	5635.5
321.16919	25718.5
321.1842	2875.1
322.17252	4268.1
325.17944	3456.9
329.24686	21503.4
330.25052	3748.0
331.19009	4207.7
331.24182	4189.0
333.18527	4426.2
333.25757	11407.0
334.26053	3704.3
335.18475	27427.4
335.20172	3541.1
339.19513	4781.1
343.18982	5252.7
343.24231	3617.9
345.2056	6142.2
347.20044	4267.1
349.19904	3663.4
351.19476	3225.2
351.26831	9303.8
357.20572	4648.6
357.25775	4129.7
359.27289	6724.5
361.19855	3407.8
367.22745	3437.8
371.22232	4583.2
375.21533	3536.3
375.26761	6203.7
378.28424	2907.0
379.22812	3920.7
383.27332	4924.8
389.23117	3155.8
395.22031	3709.4
397.23859	3372.5
401.24896	3179.3
401.28326	3317.0
408.25293	2879.1
411.25302	2860.4
419.2587	4904.4
419.29358	6104.6
424.09875	2622.5
427.24701	3930.0
431.32959	5774.7
437.26852	9542.7
437.30411	3315.7
445.25827	4402.4
449.34152	5922.5
455.27896	8016.4
457.31201	12300.7
467.3522	3489.8
475.32095	27736.6
476.32251	5954.3
493.33105	93521.6
494.33444	17087.6
511.34122	100262.8
512.34576	17816.9
513.32263	3031.7
528.33813	6061.7
529.35211	87971.5
530.35474	14308.6
547.36249	36666.8
548.3656	9975.4
560.37683	2907.1
687.50024	2896.4
703.8548	3401.7
918.76544	3355.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000506
PEPMASS=1149.095982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 721.827) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000506
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000506
SCANS=4403
ADDUCT=[M+H]+
EXACTMASS=1148.088682493195
FORMULA=N/A
SPLASH=splash10-00l2-0965270100-e71b197c8a5d85c50f69
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05412	14387.7
104.07049	13351.8
105.03341	3958.0
105.06986	145673.3
106.07323	10977.7
107.04905	31488.3
107.08203	6737.5
107.08549	116177.1
108.08879	13045.9
109.06475	13955.6
109.09751	7150.1
109.10116	115058.6
110.10428	9126.1
111.04411	22636.7
111.08026	11251.5
113.02325	26294.8
113.05965	21612.7
115.03889	12341.6
115.05412	20743.9
117.06982	127048.2
118.07309	9076.6
119.04912	7771.6
119.08546	124810.1
120.08887	7637.6
121.02815	4571.7
121.06467	38065.9
121.10109	67976.8
122.10423	5044.4
123.04391	67129.7
123.08035	23031.5
123.1168	35922.2
125.02328	6175.4
125.05963	18860.2
125.09585	4978.9
125.685	3424.6
128.06223	16223.7
128.07045	43904.1
128.427	3766.5
129.0545	11858.9
129.06975	128454.9
130.07307	11910.9
131.04904	8579.1
131.08543	132268.8
132.08879	13922.7
133.06465	31482.9
133.10109	96714.8
134.10439	8779.7
135.04362	6732.4
135.08037	15556.9
135.1167	77437.0
136.12009	7730.3
137.05969	42193.2
139.03886	558009.8
139.0753	17683.2
139.54117	3976.2
139.54593	4232.9
140.04227	33531.9
141.05446	84961.5
141.0697	57507.2
143.04884	4962.6
143.08545	75427.2
144.08873	7224.5
145.06474	39708.4
145.10109	94782.3
146.08107	318717.8
146.1042	7610.5
147.04391	8976.5
147.08015	62333.8
147.08467	5324.2
147.11671	102282.3
148.0843	6429.9
148.12013	9492.1
149.05965	66409.9
149.06944	3740.1
149.09615	20472.4
149.12711	4664.3
149.13242	42148.5
150.06332	3984.0
150.13564	3812.2
151.03891	6765.5
151.07526	15428.6
151.11153	11631.1
152.06146	4223.5
153.0546	6675.7
153.06958	16734.4
155.0703	55471.6
155.08542	78000.6
156.07341	5183.9
156.08871	11005.5
157.06485	17484.3
157.08575	5476.4
157.1012	69969.6
158.10469	3920.0
159.08038	32355.1
159.11066	6553.0
159.11681	82938.0
160.12015	10693.3
161.05983	21453.2
161.09602	18598.8
161.13242	109406.4
162.13593	13969.6
163.07538	57316.1
163.11157	5535.5
163.14821	11364.2
164.09181	45825.0
165.05461	87427.1
165.06964	12150.1
165.09093	95215.9
166.05792	8382.4
166.07761	7870.0
166.09439	8504.0
167.07021	245720.0
167.08528	65073.9
168.07353	21509.9
168.08865	6185.9
169.065	7318.3
169.08562	5763.0
169.10115	60118.5
170.10446	8085.6
171.08023	25527.8
171.11665	88883.0
172.12004	10250.8
173.05962	14629.9
173.09602	28766.2
173.13243	58721.3
173.48666	3660.7
173.73459	3712.2
174.09898	4089.5
174.13559	9435.8
175.0753	38116.8
175.11147	10995.5
175.14818	20486.2
176.15157	5572.8
177.05452	23701.3
177.09106	16853.1
177.12718	26243.5
179.07042	8241.2
179.08549	45693.4
180.08861	4176.4
181.0647	6956.1
181.08589	47399.6
181.1011	80795.4
182.08928	4527.3
182.10426	7442.7
183.06514	107676.5
183.07997	33118.0
183.10136	47060.7
183.11664	59216.7
184.06868	7857.1
184.11987	3929.1
185.0596	10847.1
185.08069	77949.1
185.0957	25946.3
185.13235	75528.3
186.08403	6990.8
186.1355	8431.5
187.07527	29048.0
187.14801	140085.7
188.15146	18039.0
189.05428	4673.9
189.091	22504.8
189.12708	12513.4
189.16373	7544.4
191.07002	50176.7
191.08525	11980.2
191.10631	5572.0
191.14278	5896.8
192.07343	4481.0
193.08623	21654.6
193.1011	52136.5
194.10364	4375.3
195.06497	4514.6
195.08029	15410.4
195.11671	63494.8
196.12003	11112.8
197.0959	22854.6
197.13231	49777.8
198.09923	4547.9
198.13521	6175.9
199.07539	20122.4
199.09689	8656.4
199.11157	26935.0
199.14789	36043.1
200.1149	7451.5
200.15161	5336.6
201.09085	30842.9
201.1275	16419.7
201.1637	11768.8
202.09425	4891.1
203.06985	4674.8
203.08429	8941.1
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203.1427	10297.4
204.09459	4532.5
205.08633	21032.2
205.10121	42688.1
206.10472	5855.6
207.06531	5767.0
207.08044	11032.3
207.10158	35094.9
207.11678	58964.9
208.10455	4671.7
208.1207	11070.2
209.08073	86518.8
209.09575	24992.7
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210.08476	7313.6
210.13588	10446.8
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211.14801	95244.4
212.15195	14460.7
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213.1272	15734.8
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214.16685	9600.2
215.06978	4106.9
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215.1068	23120.2
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216.10934	4794.8
217.08604	19219.6
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219.11684	48516.5
220.12019	8477.1
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221.09605	18810.5
221.13249	52086.2
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223.07521	12815.9
223.09665	9523.3
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224.11517	8541.6
225.09068	24538.5
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225.12756	25889.1
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226.13097	4745.8
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227.14308	16013.8
227.1794	79208.7
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229.12227	12893.8
229.15898	5709.1
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232.10583	5249.8
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233.13246	33922.0
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237.10164	5326.0
237.1124	13519.9
237.12718	19142.1
237.16365	68422.2
238.09395	4472.7
238.16722	7546.5
239.10632	26474.4
239.1431	16598.1
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240.11015	7695.8
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245.1172	15681.9
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249.11212	16836.8
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277.15887	16375.8
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366.21402	69871.5
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368.19324	7578.8
369.18491	9075.3
369.20627	21626.7
371.14572	5746.2
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373.14334	8295.8
373.16293	7146.0
373.21588	14633.1
374.14563	4760.5
375.14124	6625.0
375.23181	8536.5
377.17517	5761.0
377.21207	8476.6
379.19006	4841.2
381.16928	8040.5
381.22263	8400.6
383.15005	20888.5
383.22144	660964.1
384.15204	7946.1
384.22464	156754.8
385.14334	5830.9
385.21365	25645.8
385.23734	7770.6
386.18329	4701.6
386.22171	7271.9
387.16055	6895.7
387.1951	14713.5
389.17477	6214.1
389.21063	4860.7
391.15344	9222.0
391.22693	18647.0
392.15771	4692.5
392.2301	5988.5
393.1839	12312.8
393.20688	7197.2
393.24335	5578.1
393.72684	4985.9
395.19949	6723.7
397.18112	6291.9
399.15952	5619.6
399.23206	10840.6
400.23746	5155.0
401.15781	30539.7
401.21027	5178.3
401.24728	14927.3
402.16306	8000.6
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403.15356	5160.0
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403.22675	47113.7
404.23044	9756.1
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405.2045	8812.9
409.16473	12098.9
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410.2197	5386.8
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411.23132	5095.4
413.17542	6900.8
413.2106	12837.8
415.26508	4177.3
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417.27902	4747.8
419.1673	27363.2
419.22244	7831.2
419.25766	10517.0
421.17917	8782.2
421.2366	75785.1
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428.23135	5231.4
429.20685	9728.2
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435.22699	3905.9
435.25607	5941.6
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449.1973	7264.7
449.24976	31928.6
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457.20203	32906.1
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464.21747	4265.2
467.207	4827.1
467.25806	56743.9
468.26163	16692.6
469.23929	7028.6
469.27261	48570.9
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471.25177	15389.4
472.25391	5344.0
475.21115	44242.2
476.21445	16934.0
477.24216	39410.8
478.24536	16296.3
479.27942	52963.4
480.21045	4329.9
480.28247	17539.1
481.25726	4929.5
485.26834	46942.6
486.27176	11548.2
487.24905	5003.7
487.28366	101523.9
488.28763	29621.5
489.26407	7387.4
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490.26776	4635.1
493.22214	50213.7
494.22556	7706.0
495.25308	147543.3
496.25647	58675.0
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497.29047	16042.7
503.27823	24168.0
504.28192	9034.5
505.26022	7684.2
505.29437	103707.0
506.29797	35231.2
507.30576	5585.2
511.23239	49730.1
512.23547	13997.4
513.26318	300590.3
514.26672	89177.2
515.27094	15770.3
523.30499	61500.3
524.30847	19346.1
529.24231	10445.6
531.2738	641771.1
532.27728	228300.9
533.28101	34623.3
534.28418	4841.8
541.31616	21826.9
542.31744	12200.5
549.28442	1155822.1
550.28772	383995.9
551.29388	68708.9
552.29736	5214.1
567.29498	944066.8
568.29834	326500.6
569.30243	64690.1
574.24939	4504.3
585.30554	338895.2
586.30914	128748.5
587.31055	23453.4
603.31586	99559.1
604.32068	34142.2
605.32434	7916.5
650.36591	6340.1
668.37909	13405.2
669.38495	7789.8
686.39258	16997.7
687.39252	6646.7
712.37006	18849.5
713.37097	4784.8
730.37909	43841.5
731.38287	23718.8
732.38751	8063.2
748.39001	525753.9
749.39301	230165.1
750.39557	43658.9
1197.35608	4701.1
1410.82593	5367.7
1984.9613	4293.3
2094.8811	4609.7
2256.64795	5373.5
2305.75806	5108.0
2313.01392	4671.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000507
PEPMASS=1155.132466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 727.8635) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000507
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000507
SCANS=4404
ADDUCT=[M+H]+
EXACTMASS=1154.125165999897
FORMULA=N/A
SPLASH=splash10-01qa-0953170100-e38ee3c81de7b291b942
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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104.07045	7623.1
105.06983	31916.3
107.04911	8023.5
107.08547	28755.7
109.06466	14615.7
109.1011	34394.8
111.04389	5064.9
111.08056	4598.9
113.02315	9406.1
113.05961	5711.3
115.03859	2669.8
115.05404	3219.9
117.06985	30723.5
119.0855	38892.6
121.0646	11494.1
121.10101	22086.6
121.19508	3024.4
123.04401	19539.9
123.08047	4738.6
123.11684	24935.8
124.12028	4205.5
126.56356	2827.8
127.07529	5143.2
128.06207	3065.0
128.07043	17528.5
129.05415	3762.3
129.06979	34510.7
130.07327	3698.4
131.08553	35418.6
133.06444	5295.4
133.10103	14357.1
135.08035	7652.0
135.11671	18056.6
137.05936	6466.8
139.03894	80962.0
139.0753	3259.8
140.04224	5948.0
140.9351	2707.0
141.05449	37344.7
141.06976	13606.5
142.0778	3035.7
143.08539	20705.0
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145.1012	31461.7
146.08113	152581.6
147.07973	13431.0
147.08537	5348.1
147.11694	20002.1
148.12013	2911.6
149.05959	13091.9
149.09619	7974.6
149.13249	20968.2
155.0701	15607.0
155.08539	22047.3
156.07414	3303.2
156.08876	2596.7
157.10112	19031.5
158.10425	3464.4
159.08015	3877.5
159.11674	20094.9
160.12018	4760.6
161.05992	3912.5
161.09602	5204.9
161.13252	26945.1
162.13568	3146.1
163.07523	11902.0
163.14798	10366.9
164.09167	27784.7
165.05457	20948.6
165.09085	23036.3
167.06381	4319.7
167.07031	50598.9
167.08559	16678.5
169.10118	15810.2
171.08022	7573.5
171.11678	25208.2
173.05948	3914.3
173.09599	4551.9
173.13251	18678.8
175.07545	5185.5
175.14824	25570.1
176.15152	4324.6
177.05426	3958.9
177.09096	4207.1
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179.08545	7073.9
181.086	12396.6
181.10118	19733.1
183.06509	31838.9
183.08029	5107.1
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183.11667	16925.2
185.08076	15025.8
185.09624	3051.7
185.13248	17670.8
186.0847	3873.6
187.07515	5621.2
187.11133	4045.8
187.14804	9823.4
188.15135	2947.1
189.09085	5756.0
189.12744	3175.2
189.16338	8337.5
191.07028	6203.6
191.14264	4793.1
193.08566	4897.3
193.10135	8813.4
195.07986	2918.7
195.11662	16940.7
197.09567	4352.8
197.1322	18032.9
199.07497	4105.3
199.11157	6461.2
199.14809	20243.6
201.09074	4174.9
201.12689	6783.3
201.16348	43524.1
202.16705	10465.8
205.10109	8227.9
205.12181	4475.6
205.15828	2873.5
207.10147	8913.3
207.11661	12037.3
208.10512	3199.6
208.12004	2716.0
209.08098	17470.2
209.09576	4735.4
209.13225	16589.8
211.09651	2603.2
211.11122	7886.0
211.14793	13401.4
213.12701	5240.5
213.16325	8513.6
215.10623	4575.2
215.17899	3543.5
217.12268	4769.6
219.10147	3077.1
219.11687	7947.9
221.09621	4358.5
221.13237	16625.2
222.13579	3580.6
223.09647	3622.3
223.11179	8424.6
223.14839	13903.3
224.15155	3267.2
225.12737	6471.9
225.1637	19564.4
227.09132	4592.6
227.1067	3401.1
227.14308	3155.1
227.17926	15298.8
231.11658	7393.1
231.13707	3011.9
233.07997	2978.1
233.09554	3729.9
233.13252	8373.7
235.09645	42029.6
235.10974	5523.5
235.14818	6240.3
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237.12672	5897.3
237.1633	13837.3
238.16664	2987.2
239.10675	6373.1
239.14256	6167.3
239.17932	3941.1
241.12263	6386.9
241.19501	21408.9
242.19911	3307.9
243.13751	4418.9
245.11809	2737.8
245.132	10778.3
247.14786	8691.5
248.15292	3351.1
249.12738	10385.9
249.1638	9142.8
249.69293	2842.7
251.10684	6520.3
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251.17938	16517.6
253.10683	31729.9
253.12163	8087.2
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255.13802	6927.9
255.17459	4368.2
256.104	3506.7
257.11801	6193.3
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259.09659	11375.7
259.14841	5380.2
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263.10645	3134.2
263.14334	4774.7
263.1788	3681.8
265.12231	10873.4
265.15854	5217.6
265.19504	3870.2
267.13788	7697.5
267.17316	3284.5
269.11777	4049.5
269.18988	13199.2
271.20532	5808.8
273.16385	4438.5
275.09079	3482.3
275.12692	6530.4
275.1423	5190.4
275.17957	8692.1
277.10809	3287.4
277.12244	4835.9
277.15927	6480.8
277.19467	9121.9
279.1738	6470.4
281.15286	5276.9
281.18896	3101.8
281.22623	3808.4
283.13284	4899.5
285.18463	3472.7
287.09085	4894.2
287.1275	7154.9
287.14258	3295.8
289.19473	6062.7
290.53098	2926.8
291.12231	3816.4
291.13818	5786.8
291.21042	16374.0
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293.17316	3079.8
293.18967	10437.0
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297.18472	12755.0
299.12732	6285.3
299.1644	3188.7
299.17972	5098.4
301.15863	3262.0
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303.1373	6469.7
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305.22644	9158.5
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309.13235	4746.9
309.14853	13181.2
309.22092	5117.7
311.20074	28252.9
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315.15741	3203.4
315.17444	4549.8
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317.15488	3964.5
317.19092	4289.8
317.22635	7081.7
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319.20609	13359.8
321.14874	6634.7
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327.15854	20614.7
327.17505	3482.1
328.16223	6069.3
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387.19577	3659.8
387.26831	10630.1
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398.24133	27442.8
399.2435	3775.4
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519.31024	19088.5
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527.27856	42210.5
528.28284	18872.8
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534.32935	45616.9
535.33636	7730.0
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546.29272	30222.0
547.29785	6050.6
551.33661	123865.8
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553.34381	10459.6
563.30017	175108.9
564.30402	54745.4
565.30951	11388.1
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570.34998	10446.8
575.24994	3965.2
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599.32172	61753.9
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696.41205	12803.3
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716.42371	4184.6
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744.39154	8261.1
762.40546	81608.5
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1857.18933	3554.2
2096.37207	3905.3
2240.31787	3745.7
2344.44067	3485.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000508
PEPMASS=1155.702547
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 728.4335; sirius atomic difference: 38C, 64H, 13O); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000508
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000508
SCANS=4405
ADDUCT=[M+H]+
EXACTMASS=1154.695246674384
FORMULA=N/A
SPLASH=splash10-0a4i-0941000000-ca59b7a4bb1a4863865b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05971	7950.4
102.22529	2631.1
103.05434	6886.2
105.06992	170084.0
105.07293	3301.2
106.07324	4632.2
107.04913	42493.0
107.08553	244194.5
107.08931	6711.7
108.08886	7713.2
109.04854	3017.5
109.0648	154884.0
109.06866	3570.7
109.1012	119478.4
109.10498	5361.1
110.0681	4479.9
111.04406	27301.4
111.08042	85378.4
113.05962	17369.8
113.09608	9663.4
114.08247	3128.9
115.05401	10339.1
115.07542	8499.3
117.06988	68536.2
118.07333	3940.7
119.04906	5792.3
119.08555	214512.1
120.08874	8115.2
121.06477	65912.5
121.10117	142590.0
121.10561	5334.0
123.04407	6126.9
123.08041	153378.0
123.11677	42143.8
124.08378	9104.4
125.05964	18582.9
125.09611	102713.9
125.10085	3530.8
126.09911	3135.4
127.07544	20223.1
127.1118	3732.1
128.06204	12381.8
129.05438	3558.0
129.06985	42146.1
129.09103	7455.0
130.07776	4779.2
131.08551	124408.7
131.0892	3090.9
132.08904	8342.3
133.06471	26020.7
133.10117	233496.3
134.10423	7569.4
135.04417	3538.3
135.08041	114779.3
135.11679	124706.1
135.12146	3160.9
136.08385	4907.8
136.12025	4452.9
136.67781	3288.4
137.05959	23042.1
137.09081	3378.7
137.09607	85448.8
137.13246	30991.5
138.0995	6248.4
139.07527	38356.9
139.11185	20635.3
141.06981	11756.4
141.09102	16641.1
142.07776	8905.0
143.04286	3338.4
143.07042	3751.0
143.08551	98997.9
143.10661	54880.3
144.08859	6576.1
144.09355	7374.2
145.06459	16239.6
145.10117	210074.5
146.10429	8394.0
147.08032	60106.6
147.11086	4238.9
147.11682	157804.5
148.11986	7398.0
149.05974	7174.5
149.09612	62335.5
149.13248	71096.4
150.13576	3551.4
151.07542	46386.3
151.11176	43029.1
153.06987	3749.3
153.09105	59508.4
153.1274	10393.7
155.07008	3255.0
155.08554	35460.1
155.10651	15324.1
156.09393	3867.0
156.28703	3453.9
157.08646	4720.3
157.09462	3389.4
157.10127	111283.2
158.10463	5936.9
159.08054	32365.9
159.11008	7859.8
159.11687	264858.0
159.12367	6228.5
160.12022	10424.2
161.09607	107301.2
161.13248	160632.9
162.09955	3836.9
162.13596	4370.9
163.07527	20162.5
163.11169	94752.7
163.14807	29598.2
164.11533	4838.5
165.09099	40625.6
165.12733	56110.0
167.08533	5024.3
167.10667	37081.3
167.14305	6248.6
169.08572	8455.6
169.10112	60306.7
169.12254	15967.0
170.10454	4876.1
171.08034	10195.7
171.10164	26958.5
171.11682	137843.1
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172.11995	10597.5
173.09598	40931.0
173.13251	120021.1
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175.14812	52643.5
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177.16373	11480.2
178.13057	4503.2
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179.14288	30102.2
181.08569	12684.7
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182.12567	3662.2
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187.14812	88765.4
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191.10655	36495.6
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205.12228	79625.7
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207.13789	51296.3
207.17383	6931.4
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211.11197	20039.4
211.13249	13453.2
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213.12737	63044.0
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214.16721	8815.2
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215.17957	21900.8
217.12244	26085.4
217.15855	18293.6
219.11612	5529.0
219.13805	71716.0
219.14896	4183.8
219.17404	5631.1
220.14107	4409.3
221.11719	8557.9
221.13243	20461.1
221.15359	42721.0
223.11134	5739.2
223.13263	24496.1
223.14819	50095.0
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225.11238	8710.6
225.12766	17972.6
225.14806	5091.8
225.16394	64856.7
226.16762	5008.2
227.14325	29674.8
227.17958	35446.0
229.12225	29805.7
229.15889	38026.6
229.19501	9594.6
231.13805	78683.0
231.17485	18343.9
233.1171	5481.5
233.13353	14474.8
233.15349	61928.3
233.19043	3386.7
234.15715	4157.5
235.11234	4407.0
235.13293	8729.4
235.14819	22395.6
235.16927	9887.7
236.1517	5195.1
237.12773	9301.8
237.14853	50909.2
237.1636	38890.5
238.15213	3772.0
239.12807	3896.6
239.14307	19308.5
239.17934	35236.3
240.18303	3346.3
241.1227	5046.7
241.15855	35414.3
241.19505	25905.4
243.13811	11526.9
243.17433	59489.1
243.21158	5525.8
244.17699	5006.8
245.15379	20529.9
245.19006	11609.3
247.13275	43007.1
247.14771	12974.9
247.16862	15944.9
249.12848	5107.0
249.14861	48174.6
249.16357	26571.4
249.18484	4790.1
250.15233	3558.5
251.14275	12997.2
251.1642	23424.2
251.17941	29512.1
253.14589	5448.1
253.15866	44720.3
253.19504	18159.5
255.13782	8265.6
255.16037	6196.1
255.17418	40358.8
255.211	18009.3
256.17813	3262.7
257.15421	18366.4
257.18973	19495.4
259.14792	9756.0
259.1691	26831.5
259.20569	8920.8
261.15054	3998.2
261.16388	17353.3
261.18491	30479.4
262.18781	4052.2
263.12793	3138.7
263.14273	5214.7
263.16425	9555.2
263.17938	24209.8
265.14328	14596.1
265.15909	16626.9
265.18164	4900.9
265.19507	23615.7
267.138	3662.6
267.15875	12378.6
267.17432	17473.8
267.21042	14100.2
269.15381	11775.6
269.17569	5241.8
269.18958	23198.8
269.22635	4547.7
271.16907	71948.4
271.20566	11437.9
272.17224	5489.9
273.14877	4512.2
273.16376	7649.9
273.18509	30564.1
273.22119	9197.3
275.16394	17283.3
275.17929	16842.1
275.2005	11800.5
277.15866	9994.2
277.17981	12852.6
277.19525	18770.3
279.1597	6587.2
279.17441	13314.8
279.19632	4690.8
279.21094	11215.2
281.19003	19877.8
281.22577	4640.4
283.15414	4155.2
283.16934	11476.6
283.20557	34444.3
285.16425	3423.5
285.18454	19656.1
285.22168	8210.8
287.16388	21338.6
287.17892	7128.4
287.2002	8464.9
289.16211	5115.7
289.18005	74552.2
289.1951	9631.6
289.21448	3605.1
290.18283	5791.5
291.17389	7354.7
291.1955	12037.2
291.211	9545.8
293.17459	15453.2
293.19019	13811.3
293.21075	6742.6
293.22592	8034.4
295.1701	9627.5
295.20602	14969.4
297.18561	14877.2
297.22137	9576.7
299.16455	6737.9
299.18091	4329.5
299.20059	19152.8
299.23715	6527.4
301.16068	4470.7
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301.1955	8442.3
301.21579	26794.2
302.21979	4520.7
303.19553	10233.6
303.21106	6965.8
303.23215	4207.2
304.19922	3750.5
305.17444	14977.5
305.18985	6929.8
305.22653	7941.8
307.17172	3833.6
307.19003	19942.7
307.20599	12785.0
307.24161	6817.1
309.18549	5710.3
309.20505	5417.2
309.22192	16348.1
311.20007	25741.0
311.23679	7819.4
313.17944	16140.4
313.19879	5310.1
313.216	26245.9
315.19519	8015.2
315.21185	3631.9
315.23123	6251.6
317.19153	5761.1
317.21103	12068.1
317.22714	6108.9
318.21475	4285.5
319.19009	15045.2
319.20636	12140.9
319.22684	8394.9
321.22162	13756.9
323.20062	8192.6
323.23663	12079.8
325.19986	3463.3
325.21637	15724.1
325.2532	8268.6
327.21234	5512.6
327.23108	8209.3
329.19092	5195.4
329.21075	23465.5
331.18903	20895.5
331.20612	6458.9
331.22546	7052.9
332.19385	3440.5
333.22205	7007.6
335.2204	7250.3
335.23813	6028.6
337.19919	5701.4
337.21674	9132.7
337.25177	6918.8
338.69714	3659.4
339.23206	14526.6
341.21014	7246.5
341.24701	25758.1
343.22656	5183.7
343.26254	19259.9
345.22229	6656.4
345.242	7151.8
347.20197	5460.1
347.21902	14495.6
349.1991	21181.6
349.25317	4719.7
351.23099	9315.2
353.21109	5117.7
353.2464	13980.4
355.22632	12839.4
357.24243	11301.3
359.25668	22550.1
361.25403	4214.9
361.27353	11166.3
363.23224	11148.8
363.26895	7132.0
365.21185	6301.6
365.24667	9097.0
365.28442	7090.5
367.22723	6637.1
367.26166	5565.5
369.24271	10482.4
369.27893	3537.2
371.25815	7178.8
373.23718	9585.5
375.25232	4931.2
377.24762	7854.3
377.26801	6855.3
379.22693	5635.5
379.2626	9569.9
381.24207	12614.4
381.27902	5200.6
383.22092	7475.3
383.25772	6267.2
385.23535	5748.3
387.26987	5422.7
389.24683	10901.3
391.26334	9240.9
391.29837	4633.2
393.27963	14644.0
395.25693	6230.2
395.29507	7238.7
397.27328	6567.4
399.25284	11796.6
401.28662	4009.5
403.2623	4360.0
403.29965	5004.7
405.24194	4186.9
405.28018	4020.5
407.25818	25314.2
407.29437	14818.2
408.29837	3504.8
409.27332	8508.5
409.31064	5395.0
411.29062	7435.3
415.30045	4167.7
417.28098	4861.6
419.29425	11872.0
421.27435	8690.9
423.25574	4820.7
423.28891	5554.9
425.26688	34244.3
425.30484	8369.1
426.27225	7437.1
427.28281	5338.4
429.30072	6833.9
431.29361	4321.5
433.27396	3820.1
433.30927	6299.2
435.28903	9564.2
437.26846	6077.6
437.30273	3994.0
439.28473	5821.2
439.3223	3394.7
441.26364	6249.4
443.27789	25091.2
443.31	3641.8
444.28134	4254.4
447.34985	5411.1
449.30438	5913.3
451.32114	3833.0
453.30093	6664.3
459.32251	4765.8
461.30496	4867.4
471.28952	7344.2
473.30487	7352.4
475.32239	6369.8
475.35535	4814.4
477.33395	4582.4
479.31491	6067.5
485.34323	5802.6
489.29959	19947.5
491.31491	10393.3
493.33121	4858.8
495.34766	4770.0
497.32892	3975.8
501.68558	3782.0
503.35379	4258.8
505.33203	4584.6
507.31158	24466.2
508.31506	3715.1
509.32776	6778.5
523.341	6635.4
525.32104	18483.9
531.34521	8314.1
533.35992	3741.4
537.35724	3700.9
537.39496	4881.9
543.33307	10965.8
543.38196	3839.2
546.63916	3298.1
549.3584	8557.1
551.37189	5130.4
561.39246	5487.5
571.37885	4020.1
579.40594	4388.1
579.53467	3487.6
581.39703	3447.5
583.40149	3604.4
601.42487	6018.3
619.43781	5656.7
625.41693	3989.9
647.43219	8871.2
650.42444	3930.7
655.43219	4047.4
661.45728	7304.3
665.43842	5695.0
667.44885	4696.6
673.44495	4837.3
679.47107	12059.6
691.45587	6840.9
695.46478	4187.0
697.48108	12468.3
715.48907	4379.7
726.66119	3124.2
733.49976	3790.4
749.49988	6411.6
777.52295	3902.2
785.53735	4477.2
795.534	7219.3
813.54297	11833.8
831.5564	19926.3
832.55609	5202.7
841.56158	4374.0
849.56549	50973.2
850.56696	12271.8
867.57703	73079.2
868.58081	23754.8
885.58722	70159.5
886.59009	25011.9
903.59875	45150.3
904.59851	14811.8
921.60791	19278.0
922.6142	6241.5
939.61896	5539.3
1047.63794	4934.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000509
PEPMASS=1156.103423
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 728.8344) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000509
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000509
SCANS=4406
ADDUCT=[M+H]+
EXACTMASS=1155.096123305799
FORMULA=N/A
SPLASH=splash10-00m1-0965280100-f11f02aecee9e83fd76b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.0542	4357.0
104.07059	6462.7
105.06991	65245.0
106.07316	5474.7
107.04905	18789.6
107.08547	46026.9
108.74979	2508.6
109.06483	8628.8
109.1012	46347.2
110.10441	3485.8
111.04396	10390.3
111.08026	3499.6
113.02319	9189.6
113.05966	9151.0
115.03883	6135.0
115.05407	10976.1
117.06985	56781.6
118.07318	3807.0
119.049	4420.4
119.08552	54034.2
119.27444	2829.2
120.08877	4813.9
121.06471	17235.9
121.10112	32907.7
123.04395	17159.2
123.08032	9045.2
123.11695	20752.5
125.02305	3444.2
125.05978	10475.0
127.03889	2981.8
128.06203	6399.7
128.07059	18559.1
129.05487	2893.3
129.06981	60608.4
130.07317	4759.7
131.04881	4803.0
131.08548	53301.3
132.08887	4770.1
133.06482	14139.0
133.10103	33053.5
135.08035	11498.5
135.11679	37141.9
136.12001	4507.8
137.05963	14075.2
139.03891	225052.8
139.07529	5174.2
140.04224	12127.6
141.05455	36516.0
141.06979	27344.4
143.08559	37287.3
144.08896	5451.5
145.06461	18337.8
145.10126	35161.3
146.08115	106738.7
147.04388	6912.5
147.07988	25533.4
147.08511	6379.4
147.1167	40905.4
148.08379	4606.6
148.12027	3542.0
149.05965	34198.8
149.09587	4893.7
149.13258	25074.0
150.06294	4577.5
151.07533	10130.5
151.11186	4263.3
153.05411	4447.8
153.06973	7154.3
155.07031	22095.2
155.0854	36302.3
156.08862	3031.2
157.06476	8053.5
157.1012	30872.6
159.0804	15747.2
159.11693	31426.6
159.42635	3011.2
160.11995	3550.7
161.09607	7228.3
161.13252	55471.2
162.1358	7438.2
163.07536	22859.0
163.11212	4100.8
163.14796	7139.8
164.09149	13030.2
165.05458	41187.3
165.06978	4806.9
165.09096	34873.9
165.1274	4690.0
166.09419	5317.7
167.07031	95518.3
167.08539	26138.6
168.07343	6969.5
169.06494	4559.0
169.10121	28383.3
171.08041	6914.0
171.11682	32715.5
172.12003	3405.6
173.05983	4243.3
173.09593	10508.8
173.1324	29022.1
174.1358	3636.2
175.07533	13089.9
175.14844	17161.2
176.07785	3278.4
177.05463	14580.1
177.09088	6635.0
177.12704	5634.5
179.08545	15523.2
181.08591	19179.9
181.10107	35724.0
182.10411	4581.4
183.0652	46603.9
183.08038	12304.8
183.10167	16996.8
183.11667	26912.6
184.06857	5604.6
184.11929	3914.1
185.08086	41260.9
185.09598	12946.2
185.13245	29915.4
186.0999	2697.2
186.10977	3170.7
187.07526	13105.6
187.14799	55858.7
188.15152	7967.0
189.09096	12134.0
189.12749	3990.2
191.07024	22774.6
191.08502	9769.9
191.10701	4668.4
191.14281	4880.6
192.07361	4134.6
193.086	7080.3
193.10121	20335.8
195.08038	12145.6
195.10167	3371.5
195.11676	24213.3
197.09575	8407.0
197.13251	21178.7
198.13535	3603.0
199.07524	13244.2
199.11142	9847.3
199.1479	19445.0
201.09076	16744.2
201.16357	25470.5
203.09186	4259.7
203.1068	5974.8
203.14307	3623.7
205.08577	6318.9
205.10103	17228.2
206.10432	3508.9
207.08133	3801.7
207.1019	15248.4
207.11711	23154.3
209.08087	34214.7
209.09631	10062.9
209.13239	11935.5
211.07553	3839.8
211.09637	6645.5
211.11156	11590.9
211.14809	30119.8
212.15105	4308.6
213.09073	9987.5
213.12764	6438.3
213.16367	26421.8
215.10643	5453.1
215.14304	5233.7
215.17932	4219.2
217.08585	9361.3
217.10144	9429.1
219.10182	9895.9
219.11691	17384.9
221.09608	9594.7
221.13295	13702.6
222.13605	4412.4
223.07582	5747.7
223.0961	4446.5
223.11194	13094.9
223.14824	13931.9
225.09119	11709.9
225.11185	4589.1
225.12714	4314.8
225.16391	17448.3
227.09154	6484.0
227.10655	11135.8
227.14288	4982.9
227.17943	33293.7
228.18315	5565.9
231.10161	7964.5
231.11684	9942.5
231.13876	3032.5
233.08064	6045.5
233.09572	8244.0
233.1329	13726.0
234.13553	3445.2
235.09653	103029.1
235.11049	7905.1
235.14796	12684.0
236.09935	15941.1
237.09064	6386.4
237.11238	6406.3
237.12749	8914.8
237.16389	27232.5
237.63345	3187.8
239.1066	11297.2
239.14336	10407.3
239.1792	11353.4
241.08653	3548.7
241.12212	24369.9
241.15831	5313.1
241.19513	7168.3
243.10159	8853.9
243.1169	8557.0
244.10521	3499.2
245.11635	3385.7
245.13251	14305.4
247.11156	8926.5
247.14825	12250.8
249.09155	4425.3
249.11227	10623.1
249.12756	17964.1
249.16391	7013.6
250.13142	3935.3
251.09264	4166.9
251.10667	14410.1
251.14304	7633.1
251.17923	22218.7
253.10722	88674.7
253.12129	9028.5
253.15875	6834.0
253.19501	9693.8
254.11024	10774.7
255.10109	6624.0
255.13788	8324.3
255.17439	19136.5
257.1178	6972.7
257.13235	5736.4
257.19019	10603.5
259.0965	19234.2
259.10962	4118.8
259.13312	5394.9
259.14838	8788.3
261.11209	18581.0
261.12677	7429.2
261.16373	14165.8
263.1066	11824.7
263.12897	5629.8
263.14337	10930.2
263.17969	17729.2
264.18338	4427.0
265.12207	14491.6
265.15884	8786.1
267.10208	6234.8
267.13776	18714.4
267.21057	4202.7
269.11697	12077.8
269.19006	11650.3
271.09595	4186.4
271.13342	8070.3
271.14786	5238.4
271.20599	4934.4
273.1123	5449.0
273.16324	3900.7
275.0914	8305.6
275.10568	5699.5
275.12759	9831.4
275.14261	4531.5
275.17923	13048.8
277.10742	5111.2
277.12259	7812.7
277.1582	9207.1
277.19498	17220.1
279.12283	6945.9
279.13763	8017.7
279.17422	14004.6
279.21054	6436.1
280.12732	3049.6
281.1167	5118.0
281.15411	6517.4
281.18982	5168.0
283.13278	4771.1
283.14804	5146.9
283.16895	5452.3
285.11288	6352.5
285.14908	4174.9
285.16354	6425.7
287.09225	4781.7
287.10791	3596.4
287.12766	24430.2
287.14261	4384.7
287.17917	6943.5
289.12192	7884.3
289.14417	5916.2
289.15869	8213.5
289.19458	5734.9
291.13834	22744.5
291.15359	3661.6
291.17468	7953.7
291.21097	9312.9
293.10303	5773.7
293.11707	7145.9
293.15347	10559.0
293.18948	13018.5
295.13272	14077.5
295.16916	8901.0
295.20523	10103.2
297.13181	8318.5
297.14832	5501.0
297.18484	48335.7
298.18835	8000.5
299.1275	13824.6
299.14243	6854.0
301.12259	5434.2
301.14294	7742.5
301.15875	4705.2
301.19562	11159.2
303.13803	7627.1
303.15915	5128.6
303.17435	13490.2
303.21039	5534.3
305.10178	28005.5
305.11688	5143.0
305.15326	7454.4
305.19012	21901.6
306.19324	4818.7
307.1174	3787.3
307.1337	6126.0
307.16971	22580.6
308.17383	3837.3
309.1485	32402.3
309.16455	4723.5
310.15213	5668.6
311.11246	6842.5
311.16495	4886.8
311.20001	35626.7
312.20444	7924.9
313.14349	9055.2
315.13858	4917.0
315.15744	4924.4
315.17624	5603.4
315.19446	6374.3
315.21078	6272.1
317.13696	4192.2
317.15387	11073.7
317.1904	5638.9
319.13354	6257.9
319.16907	6257.4
319.20572	21432.8
320.20877	7012.5
321.09634	7665.6
321.1478	6041.6
321.18555	20156.7
321.22159	18230.9
322.18909	6540.2
322.22485	5970.4
323.11221	23764.9
323.12823	3931.4
323.16385	6065.6
323.20029	23555.8
325.17935	5964.0
327.13925	6799.4
327.1586	65776.5
327.17615	4289.2
328.16263	14055.7
329.15359	8369.2
329.19113	6196.6
329.24194	3292.6
331.11661	4860.7
331.13455	4888.3
331.17029	5607.8
331.20544	4132.9
333.11139	5569.8
333.18494	9273.5
333.22137	9869.0
335.23685	7823.5
337.14328	9411.7
337.21567	14933.2
339.13956	4270.2
339.15845	6483.4
339.19458	8141.8
339.21198	6072.3
339.23016	4247.0
341.15402	4975.3
345.14932	6236.5
345.18546	7163.3
347.12759	9635.5
347.16473	8206.4
347.20035	40576.9
348.20316	9683.8
349.14316	4127.2
349.18011	13170.1
349.21667	8492.6
351.19537	5934.3
353.13733	5048.8
355.15271	4266.1
357.22134	3774.3
359.1647	5430.0
359.20081	6446.4
361.18045	4949.7
361.21591	13329.5
363.15891	9757.2
363.19574	10527.0
363.2309	4385.0
365.13733	4336.6
365.17438	6286.4
365.21118	101370.2
366.21405	23870.4
367.17017	4688.9
367.22656	6239.4
369.20465	6709.7
371.16492	4645.3
373.14404	4323.5
373.16235	4061.4
373.1821	4126.0
379.19	3700.2
379.22647	36645.7
380.23007	10700.2
383.12683	3927.9
383.14923	10472.5
383.22159	211293.2
384.22501	44217.5
385.14459	4028.7
387.19675	5355.5
391.15353	7629.3
391.22641	6625.6
393.151	3990.9
397.23709	86023.1
398.24011	15414.1
399.23193	7159.4
401.15982	12148.8
401.21185	4383.3
401.24695	7024.3
403.22678	12368.0
405.20514	4873.5
411.19617	3912.7
413.17471	4588.5
413.21173	6074.5
417.16873	3349.6
417.24185	8396.0
419.17007	11981.2
421.18033	5701.9
421.23651	20497.5
422.24042	5906.7
423.17868	4167.0
425.2478	7660.8
427.22726	3832.9
428.2312	3563.1
431.18665	5532.4
431.22079	3369.7
435.25339	13409.5
439.1897	9124.8
440.19489	3651.0
441.2428	6861.7
443.25842	9701.9
445.23718	10847.8
447.21719	7070.0
447.24915	3469.1
449.19193	3332.5
449.24655	11092.9
450.25085	5210.3
451.26248	7856.2
452.26343	3526.9
457.20181	15697.3
459.25366	5199.8
461.2684	19644.4
462.05231	4124.7
462.27176	7151.3
467.2594	15384.2
468.26135	5576.2
469.27417	15253.4
471.25211	4030.0
475.21173	20451.9
475.28363	10418.8
476.21341	5790.8
477.24127	13589.2
478.24554	6043.2
479.20624	4029.2
479.2789	10883.0
480.2829	5240.7
481.2742	10222.8
483.28983	10367.8
484.29031	5810.0
485.26859	12857.9
486.27258	6016.5
487.28433	29257.9
488.28766	9301.5
489.26202	6612.9
491.25677	5865.8
493.22137	26048.8
493.29449	9041.6
494.22467	5011.7
495.25244	50731.6
496.25595	17712.6
499.28409	7196.1
501.29959	11982.4
502.30252	5953.3
503.27893	10314.7
505.29468	39881.2
506.29709	10508.1
509.26709	20263.3
510.27188	5599.0
511.23334	22416.5
511.2662	4650.3
511.30658	4290.4
512.2359	9713.6
513.26331	87587.5
514.26685	30240.9
519.30927	15200.6
520.31317	7927.2
523.30597	16162.7
524.30798	4669.5
527.27936	32094.5
528.28265	13766.5
529.24219	3887.7
531.27411	211467.2
532.27728	69382.8
533.28088	12297.0
537.31958	11146.3
538.32617	4346.9
541.31531	7407.8
545.28998	101844.3
546.29297	30278.6
547.29742	8119.7
547.62213	2939.9
549.28448	349418.5
550.28796	129811.0
551.29211	27157.1
563.30017	181285.9
564.30365	64216.4
565.3075	11028.8
567.29504	308126.9
568.29883	94480.0
569.3028	20647.2
581.31091	144350.7
582.31433	50956.3
583.31598	4869.4
585.30609	111185.2
586.31	36769.0
598.50354	3388.6
599.32196	41744.0
600.32471	11970.7
603.31519	19980.2
604.31934	8841.7
614.28827	3381.6
617.33081	8899.6
618.33661	2958.8
650.62695	4185.0
668.37976	4655.1
670.94897	3329.2
682.38934	3812.0
686.38782	7670.5
687.39301	4404.2
712.36523	7286.8
726.37848	3694.9
730.37885	16822.8
731.38287	6907.5
744.39429	8908.2
745.40015	3407.0
748.39008	165294.0
749.39362	72667.5
750.39612	13766.1
762.40619	54296.6
763.40924	22409.5
764.41492	4982.9
977.70441	3182.6
1181.93091	3386.7
1285.2677	3847.6
1466.06567	3311.2
1529.57849	3491.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050A
PEPMASS=1157.770372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 730.5014) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050A
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050A
SCANS=4407
ADDUCT=[M+H]+
EXACTMASS=1156.763072446148
FORMULA=N/A
SPLASH=splash10-0560-0952010000-894e874d810f403ffee1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.04762	2959.6
101.05988	3974.8
103.05418	4131.1
105.06989	207875.2
106.07301	7465.9
107.04916	15915.0
107.08553	195187.4
108.08901	6395.0
109.02897	2540.5
109.06481	49166.7
109.10119	149364.3
110.10441	7133.5
110.789	2753.9
111.04394	3453.7
111.08046	16294.8
111.11676	8846.6
113.05959	10895.6
113.09616	4255.7
115.05426	7477.0
117.06987	45000.1
118.06494	3670.7
119.08552	317674.0
120.0889	15935.7
121.06476	63702.3
121.10114	225243.5
121.10558	8132.8
122.06764	3856.2
122.10449	9043.5
123.08031	36301.5
123.11675	137605.8
124.12009	8373.5
125.05971	18220.1
125.09603	18373.0
127.03895	11042.5
127.0753	37428.4
128.06187	7423.2
129.05476	5564.2
129.06984	43576.6
130.07773	3698.1
131.08551	155232.2
132.08879	3440.3
133.06482	17546.3
133.10114	270487.0
134.10448	12307.3
135.08032	60514.5
135.11673	211499.0
136.08376	3228.7
136.11989	7690.6
137.05975	22118.8
137.09601	62215.9
137.13252	43992.3
139.0755	15440.6
139.11176	11160.4
141.06985	14612.0
141.0909	34480.2
142.07787	3812.4
143.07025	33340.3
143.08554	74292.1
145.06477	7271.2
145.1011	200617.8
146.10434	12248.2
147.08035	46189.3
147.11678	135147.6
148.0833	4018.3
148.12024	6205.8
149.05997	3000.6
149.09608	33237.0
149.13248	102350.5
150.13574	4957.5
151.0755	23517.4
151.11172	23441.4
151.14781	3565.6
153.09094	46865.1
155.07016	12283.8
155.08551	38296.5
155.10648	19108.8
157.10121	86912.1
159.08037	8755.9
159.11681	155400.3
160.11974	7356.1
161.09608	70572.2
161.13249	93087.9
162.13597	3712.5
163.07526	24577.6
163.11169	75915.9
163.14801	42870.3
165.09097	95671.6
165.12756	9874.7
167.06979	3030.2
167.08534	10248.1
167.10687	16315.3
169.08585	45683.2
169.09248	4201.8
169.0939	3900.3
169.10117	52087.8
170.08887	3512.3
171.08052	7884.6
171.10933	4982.5
171.11679	115569.6
172.12015	8545.6
173.09595	16548.1
173.13246	169916.5
174.13602	6596.4
175.11159	25708.9
175.14809	265938.5
176.15131	21818.6
177.09109	10647.5
177.12733	28912.4
177.16389	22420.2
179.08578	5182.3
179.10666	75746.7
179.14304	8737.1
180.10962	2862.7
181.0858	29325.9
181.10115	37247.1
181.12221	28641.5
183.10153	440187.9
183.1165	87958.4
184.1051	23056.3
184.12006	9823.8
185.09599	9719.3
185.12415	5054.1
185.13245	105587.0
186.13553	5396.6
187.11162	29177.0
187.14809	103450.0
188.15103	8377.5
189.09088	27042.5
189.12737	52620.2
189.16368	78895.0
191.10663	8210.2
191.14297	64502.6
192.14604	5712.7
193.08629	5281.9
193.10103	15075.4
193.12215	8881.7
195.10248	4575.1
195.11681	55223.3
196.11998	3752.8
197.09592	4821.4
197.11754	41672.3
197.13226	108127.6
198.13583	6450.7
199.09639	43150.4
199.11171	10797.6
199.14803	87554.2
200.15112	6453.3
201.11218	76073.4
201.12679	28641.4
201.16364	198349.8
202.11537	6191.4
202.16672	18945.7
203.10609	5113.7
203.14316	36298.8
203.17952	16805.3
205.0858	7195.6
205.1223	19319.8
205.15872	9188.8
207.10165	47827.8
207.11661	21068.4
207.13791	13757.1
208.10477	4879.5
209.1171	8007.5
209.13242	60533.6
210.13535	5509.1
211.11162	13677.9
211.1481	115868.1
212.15131	4477.3
213.12759	26851.5
213.16367	68307.4
214.16748	5928.5
215.10675	3165.5
215.12775	4142.2
215.14328	37585.6
215.1794	30269.7
217.12271	7422.1
217.15865	27363.1
219.11676	17212.3
219.13824	8742.2
219.17468	5395.3
221.11728	5406.0
221.13228	39893.9
221.15285	3052.5
223.09657	18137.0
223.13316	20433.9
223.14807	60307.6
224.15176	3549.2
225.11206	49869.8
225.12701	16051.3
225.16376	89944.9
226.11557	6485.6
226.16722	7225.1
227.12769	4548.0
227.13176	4584.2
227.14308	38256.5
227.1795	75607.6
228.18265	8681.8
229.12305	5169.8
229.15863	50048.6
229.19524	79487.1
230.19849	10954.7
231.13788	9226.3
231.17455	14003.8
233.13264	25157.2
233.15376	16198.8
235.13329	9760.3
235.14819	43485.9
236.1523	4313.4
237.12732	5341.2
237.16379	77183.2
238.16745	4250.3
239.12833	4466.4
239.14275	13490.5
239.1795	32904.2
241.14359	9123.0
241.15881	29886.8
241.19453	16678.4
243.12326	11480.0
243.13789	21458.7
243.17426	30486.2
245.13232	6236.0
245.15329	10769.1
245.19026	17541.5
247.1481	28613.6
247.16895	6492.1
249.12723	3758.9
249.16368	56924.6
250.16905	4673.7
251.12822	5021.2
251.14308	10314.3
251.16592	2982.1
251.17928	63650.8
253.14381	8230.4
253.15875	23836.8
253.19461	20259.5
255.17448	35316.6
255.21074	163484.9
256.2142	20847.3
257.1535	9546.8
257.19006	4264.7
257.22607	24305.8
259.14847	13482.7
259.16931	11570.5
261.14856	8449.9
261.16382	27098.1
263.14294	8747.3
263.16531	5217.3
263.17917	42119.7
265.15872	18578.1
265.19492	31061.1
267.13791	4929.4
267.17386	20675.3
267.21072	145770.6
268.2139	14528.8
269.13846	14296.8
269.15417	9889.0
269.1897	22214.1
269.2262	24606.1
270.22913	5049.1
271.14804	4938.2
271.16925	12783.6
271.20486	4680.5
273.16385	26105.2
273.18436	15740.5
275.1655	6329.5
275.17941	24700.4
277.15872	9373.6
277.18085	5837.4
277.19504	17627.4
279.15958	4016.8
279.17404	14315.7
279.21103	10960.8
281.1535	13093.1
281.1763	4422.6
281.18921	16536.9
281.22629	27158.5
283.16934	9926.9
283.20538	15469.2
283.24213	23452.4
285.18619	6832.8
285.22122	164299.5
286.22488	11423.7
287.14835	4712.7
287.16412	26193.8
287.1796	14294.5
287.2009	8732.5
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288.18399	4056.6
289.18054	5524.9
289.19516	25808.5
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291.17426	8641.8
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293.15344	3528.6
293.1748	6252.9
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294.22986	12690.6
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295.20578	5969.9
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309.16898	6735.5
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309.25754	42413.4
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415.26285	12913.8
415.30002	11544.3
423.25327	13828.2
423.32571	7563.5
425.26886	8297.4
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427.24765	8938.1
429.26419	4133.9
433.2746	13609.2
433.31003	13927.7
441.26407	9742.5
443.33041	9985.7
445.26004	7941.6
445.34592	16432.7
447.34723	6275.1
451.28427	37718.9
451.32016	9739.1
452.28793	7022.6
453.31622	3478.8
459.27405	12396.3
461.34	8422.2
463.26984	6330.1
463.32639	4647.9
463.35583	18350.3
464.35971	3841.5
469.29507	31804.6
470.29785	9831.9
471.32571	41508.7
472.3317	4313.9
477.2821	4639.2
477.83026	3233.6
481.36722	10045.8
487.30597	9651.4
489.3089	1931.8
489.33618	106451.2
490.34052	24624.9
507.34674	311211.4
508.35028	54493.5
525.35724	329457.0
526.3606	56600.7
527.33746	11465.1
543.3678	234993.0
544.37054	40777.6
561.3786	107027.3
562.38165	19606.2
663.44684	3591.6
858.18201	3696.0
865.80206	4021.3
888.94952	3228.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050B
PEPMASS=1159.697743
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 732.4287); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050B
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050B
SCANS=4408
ADDUCT=[M+H]+
EXACTMASS=1158.690442728278
FORMULA=N/A
SPLASH=splash10-0a5a-0941000000-b0f15fbd1dc84271deb7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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121.10123	49024.3
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133.06473	11312.1
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134.10474	6342.7
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137.05972	6412.2
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137.13249	9161.1
139.07541	9014.1
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141.06976	6159.7
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155.07001	2690.7
155.08572	14611.2
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157.10736	4492.8
159.08054	9173.0
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169.12247	4617.8
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199.14815	32483.6
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889.58215	28860.8
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907.59076	11967.8
908.59668	5487.0
1052.63599	3277.8
1080.81445	3166.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050C
PEPMASS=1163.112151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 735.8432) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050C
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050C
SCANS=4409
ADDUCT=[M+H]+
EXACTMASS=1162.104851216667
FORMULA=N/A
SPLASH=splash10-000t-0964170100-776b65188116828325af
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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104.07052	3625.1
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125.05981	3293.7
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137.05959	7865.2
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142.073	3227.3
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145.06467	10603.5
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148.11992	5980.5
149.05978	16878.1
149.09613	3938.4
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183.11674	17772.1
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185.0963	5892.1
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215.14203	2516.6
215.22118	2696.5
217.08537	8536.8
217.10109	8126.7
217.1221	3295.9
217.7347	2784.6
219.10143	6214.2
219.11681	20165.2
221.08022	3147.2
221.09618	3673.7
221.13203	13153.3
222.13596	4786.5
223.07494	3864.8
223.09642	5793.8
223.1116	9046.3
223.14793	8790.5
225.0907	12330.7
225.11156	3860.7
225.12759	8537.2
225.16365	9602.6
227.09079	5385.3
227.10675	8710.1
227.17966	21040.5
229.10017	3275.2
229.12248	4166.1
229.15915	2994.0
231.10138	4093.1
231.11708	5790.4
232.12067	2878.4
233.09581	4963.9
233.1185	2416.6
233.13232	9213.9
235.09648	77190.0
235.10939	4726.7
235.14801	10801.9
236.09999	9259.2
237.09126	6389.1
237.11179	4121.3
237.12698	5562.3
237.1637	11904.2
239.10655	10581.2
239.14264	3754.7
239.17902	3014.1
241.08594	4943.2
241.12262	14453.6
241.1946	15080.7
243.10158	6913.4
243.11635	4979.1
243.1741	3534.5
245.11691	5785.5
245.13254	7601.1
246.13583	3592.3
247.11159	7224.5
247.14822	5199.2
249.09119	2669.9
249.11301	5253.4
249.12717	10301.0
249.16338	8306.7
251.10649	12416.5
251.14227	5285.4
251.17938	15539.7
253.10706	57011.9
253.12138	7729.1
253.19475	12517.4
254.11064	3890.4
255.10132	4072.4
255.11508	3248.9
255.13771	7155.0
255.17424	10584.1
257.11804	6342.4
257.1322	6065.0
259.09653	18786.2
259.1109	5333.6
259.133	3281.5
259.14813	3260.9
261.11212	11984.0
261.12643	4281.3
261.16339	10085.1
263.10678	4587.6
263.14285	12905.4
263.17944	9182.5
265.12216	11055.0
265.15826	7426.8
265.19507	5339.2
267.10123	5885.1
267.13788	14854.5
269.11786	13550.7
269.13113	4177.0
269.18954	10156.1
271.13235	4938.7
271.14746	5447.8
271.20575	9682.0
272.15262	2666.0
272.80124	3207.1
273.11224	5917.8
273.1261	4811.6
273.16351	5784.7
275.09192	5567.2
275.14246	6243.9
275.17926	10408.0
277.10739	4869.2
277.1214	5873.2
277.15903	3278.7
277.1951	8158.0
278.19763	3760.7
279.1015	3392.2
279.12222	11160.8
279.13699	5831.5
279.17426	7475.7
279.21039	3892.7
281.11798	4295.6
281.13208	4509.4
281.15332	5453.2
281.18979	4260.1
282.15646	2848.7
283.14798	3029.3
285.11221	4400.7
285.12677	7990.9
285.14914	3342.5
285.16284	4836.4
287.09088	5508.7
287.12775	14730.4
287.14151	3981.4
287.17892	6592.8
289.12064	5712.0
289.14404	5359.4
289.15854	7673.7
291.13803	12460.9
291.17422	3353.7
291.211	5455.5
293.10242	4663.8
293.11746	4827.1
293.15305	7398.2
293.19019	13905.1
295.1329	6910.6
295.16922	3529.0
295.20612	5654.8
297.13278	5473.1
297.14841	4855.4
297.18454	13628.5
298.18832	3037.7
299.12802	10688.2
301.10663	3568.8
301.14392	4981.5
301.15936	3480.1
301.19489	5946.8
302.20056	3998.4
303.13736	6509.7
303.17438	9117.8
303.21078	4758.4
305.10217	17810.3
305.11716	4302.8
305.15359	3097.5
305.18976	10528.8
307.13266	6147.7
307.16907	10400.6
309.14755	20055.9
309.18503	5310.9
309.2211	5240.8
310.15155	8614.6
311.1275	4802.2
311.14304	5202.5
311.20041	35394.1
312.2034	7541.2
313.14301	5942.1
313.15921	3981.5
313.19522	4592.6
317.13666	4072.6
317.15268	6084.5
317.18936	5779.1
319.13297	9375.7
319.16943	6383.2
319.20605	22974.0
320.20856	4710.5
321.14804	8396.5
321.18481	19091.8
321.2218	5747.1
322.18842	3805.4
323.11246	18657.2
323.20102	6525.0
325.17914	3862.3
327.13922	6194.0
327.15869	46548.5
328.16275	7053.0
329.15378	7390.0
331.16971	5288.0
331.203	3663.3
333.11118	4739.5
333.18436	7745.8
333.2207	7487.2
334.22452	4695.2
335.12628	3583.7
335.19989	7431.6
335.23529	4199.0
337.14279	7818.3
337.21555	11448.8
338.21942	3931.1
339.19397	6217.4
341.15512	3510.5
343.13293	3430.2
343.20602	4086.9
345.14908	4793.3
345.18607	4225.1
347.12753	6258.9
347.16449	6371.6
347.20007	17870.0
348.20291	3921.3
349.17984	5540.1
349.21667	5501.4
351.19473	4952.0
353.22696	3387.3
355.15366	3681.9
355.24274	3991.0
357.22144	3185.4
359.19958	4248.8
361.14294	4099.4
361.1788	4547.4
361.21545	13365.3
362.2189	4443.5
363.19522	6278.7
363.22986	2968.5
365.13876	3596.7
365.17645	5348.3
365.21078	46334.7
366.21411	9946.6
369.20517	4353.4
372.16974	3160.0
373.16315	4129.8
377.1593	3512.7
379.22672	35026.1
380.2298	9553.7
383.14911	8031.0
383.22137	107717.7
384.2251	28584.9
385.21771	4686.1
391.15402	4569.9
391.22659	5838.9
393.18451	4901.6
397.23691	106803.0
398.23947	22438.9
399.23141	6377.4
401.15909	11481.6
403.2269	6868.6
405.20523	5170.1
409.16568	4836.9
411.1951	7579.8
413.20895	3891.4
415.26321	3881.7
417.24265	5831.6
418.24576	3288.0
419.17007	10509.4
421.23694	13190.7
427.2261	5609.1
435.25247	9397.5
436.258	3245.9
437.19617	4342.6
439.19162	3973.9
443.25674	5341.6
445.23734	6412.3
449.24438	3716.7
457.20062	9185.7
457.27475	4079.2
459.25327	7156.7
461.26968	8811.9
467.25635	8389.9
468.26111	5482.6
469.27225	5602.7
470.27762	3685.9
475.21228	12785.9
475.28342	8860.9
476.21243	3414.1
479.27841	6217.1
481.27194	7377.6
482.27539	4434.3
483.29071	14313.0
485.26825	7113.6
487.2496	4367.8
487.28421	9906.3
488.28723	6000.3
489.25964	3871.4
491.2565	6767.2
492.2623	3166.5
493.22198	20358.3
493.2941	7383.8
494.22491	4406.5
494.29715	5215.1
495.25281	17518.4
496.25641	4361.6
497.28888	5210.3
499.28406	9149.4
501.29803	24585.9
502.3031	5260.6
503.27789	7193.5
505.29437	11421.0
506.29904	5130.2
509.26788	26207.9
510.27094	9945.2
511.23218	12128.4
512.23578	5970.3
513.26367	35033.1
514.26678	11634.9
519.30988	18305.9
520.31348	3660.1
523.30505	12457.1
527.27856	49621.0
528.28247	9428.0
531.27405	84470.4
532.27649	29840.8
533.27972	4873.9
537.31964	15169.6
542.79938	3658.5
545.28931	105811.7
546.2923	38376.6
547.29828	4786.9
549.28436	154949.8
550.2876	53323.7
551.29218	11959.9
552.30243	3511.8
563.30005	202173.8
564.30328	76152.6
565.30774	11360.7
567.24963	4863.0
567.2951	149055.8
568.29883	41922.9
569.29889	9281.7
581.31073	167366.9
582.31396	56474.0
583.3183	8581.5
585.30548	57087.9
586.31006	19784.1
599.3219	45831.4
600.32526	18256.9
603.31549	9414.0
604.32166	3485.6
617.33014	8918.9
686.38959	3262.0
700.40912	5348.9
726.38574	5622.4
726.68683	4240.1
730.37946	6289.9
731.38098	4600.9
744.39392	9426.1
748.38977	86786.2
749.39349	37005.3
750.39172	4646.8
755.5188	3476.5
762.40533	51280.0
763.40729	27715.2
764.40839	5113.1
1258.70703	3697.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050D
PEPMASS=1164.102525
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 736.8335) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050D
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050D
SCANS=4410
ADDUCT=[M+H]+
EXACTMASS=1163.095224756514
FORMULA=N/A
SPLASH=splash10-00nb-0975270000-4c70d9cfeb6b13af27a9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05395	6847.5
104.07029	8742.8
104.76046	2935.0
105.0698	108007.3
106.07301	6707.1
107.04901	31627.2
107.0854	81111.2
108.0518	3349.7
109.06477	20907.9
109.10106	90852.6
110.10442	4272.4
110.81084	3031.3
111.04387	17696.4
111.07994	12275.7
113.02332	21242.2
113.05957	22761.7
115.03864	5576.5
115.05372	12142.7
115.45253	3205.8
116.06156	3257.2
117.06976	104594.9
118.07259	9911.5
119.0488	10892.3
119.0854	84540.1
120.08811	3540.6
121.06471	32791.8
121.10105	54890.3
122.0675	3526.1
122.10393	6135.6
123.04391	128804.6
123.07995	10926.4
123.11667	29033.9
123.62431	3238.6
124.04707	7188.4
124.11993	4382.7
125.02305	5972.2
125.05911	12659.3
127.0386	5546.0
127.0748	3843.8
128.0621	17893.5
128.0704	25029.5
129.05428	7528.0
129.06969	110470.3
130.07268	11743.2
130.09879	3308.7
131.04909	16571.6
131.0854	101466.2
132.08835	10094.8
133.06055	3452.3
133.06456	32413.6
133.101	60567.8
134.10387	7938.3
135.04343	14504.6
135.0802	19097.7
135.11665	46994.3
136.11983	3520.7
137.05956	30699.8
137.09558	5091.5
137.13203	9093.5
138.0929	3603.7
139.0388	279478.4
139.07486	12221.7
140.04201	22405.8
141.05443	117688.2
141.06966	44874.4
142.05756	6097.6
143.08542	75361.8
144.08853	7957.7
145.06462	32590.2
145.09583	4448.8
145.10103	68385.2
146.08101	166039.6
146.10393	9657.0
147.04401	26574.7
147.07997	53274.2
147.08498	6055.8
147.11665	85169.8
148.08322	7041.3
148.11969	9083.8
148.24039	3684.0
149.05963	58140.9
149.0956	7188.4
149.13237	41419.5
150.06284	4452.1
151.03883	27884.0
151.07483	14718.9
153.05446	18076.0
153.06931	11629.3
153.0903	5509.5
155.07011	35576.9
155.08531	100418.4
156.08855	9066.2
157.06474	20888.8
157.10112	65726.9
158.06744	5091.3
158.10397	9421.7
159.04333	5704.0
159.06505	22261.8
159.08018	24090.8
159.11089	5125.3
159.11671	68856.3
160.11981	7503.8
161.05954	22566.8
161.09557	13742.8
161.13234	87864.2
162.13504	8940.4
163.03857	9106.4
163.07518	55883.4
163.11148	3691.7
163.1476	12628.7
164.07822	6833.9
164.0916	16470.1
165.05446	99731.3
165.06932	13290.5
165.09081	51818.8
165.12691	5378.6
166.05762	8661.5
166.07797	4577.4
166.09375	5168.2
167.07014	124415.0
167.08534	55620.0
168.07338	7885.0
168.08801	6970.8
169.04955	27035.0
169.06442	8555.8
169.08551	6228.1
169.10107	74351.4
170.1037	6236.2
171.0649	5449.0
171.08026	30784.8
171.11012	4437.4
171.11668	71621.1
172.08296	6215.5
172.11951	9562.5
173.05934	21365.6
173.0656	3352.6
173.09579	20379.6
173.13219	48897.5
174.13528	4383.5
175.03825	9902.9
175.0752	30983.2
175.11096	9238.7
175.14806	31488.5
177.05469	19732.7
177.09056	10651.9
177.12675	15433.8
178.07713	4454.0
179.06973	10452.7
179.08553	40467.0
180.08861	5270.7
181.04936	6768.9
181.06447	6720.2
181.08574	41152.4
181.10097	95363.7
182.104	14256.7
183.065	82380.7
183.08011	30627.9
183.10152	29213.4
183.11644	44876.7
184.06784	9362.9
184.12056	4430.2
185.05936	8783.6
185.08058	41665.4
185.0957	19475.8
185.1252	4043.3
185.13234	58724.9
186.13501	7147.1
187.07544	18398.6
187.11118	12042.2
187.14787	88488.1
188.15088	10283.4
189.09059	22837.6
189.1268	8384.4
189.16348	6920.9
191.06998	43257.8
191.08485	9566.0
191.10571	5792.5
191.14227	3482.3
192.07266	5078.4
193.08554	7063.3
193.10112	31871.2
194.10416	4412.8
195.07986	12585.1
195.11655	46365.4
196.11954	5209.9
197.05948	6073.6
197.08038	6643.8
197.09557	26023.9
197.13231	34686.9
198.13542	8204.4
199.07524	22186.3
199.09589	11393.9
199.11139	65270.2
199.14787	42369.8
200.11491	6474.6
200.15126	5568.2
201.09053	22264.0
201.12718	16522.7
201.16356	31258.3
202.09328	3905.3
203.06947	12696.4
203.08466	5600.3
203.10561	8491.6
203.14233	6035.9
205.08588	29839.9
205.10083	30276.1
206.10361	3797.8
207.06522	19452.8
207.07988	10180.4
207.10165	26433.4
207.11656	46026.0
208.10519	3779.1
208.11935	6932.1
209.0807	48942.7
209.09543	23370.7
209.1322	39997.9
210.08362	6345.2
211.07483	13360.6
211.0961	7710.3
211.11156	18372.5
211.14807	64815.4
212.15161	5658.4
213.09084	23302.6
213.1274	15699.4
213.16344	36776.6
214.16647	5560.7
215.06998	10068.5
215.10597	11726.1
215.14258	8216.5
215.17949	7030.3
217.08582	21581.8
217.10049	12703.0
219.08061	4616.8
219.10167	16034.2
219.11682	36344.5
220.11986	7636.8
221.08043	16755.2
221.09604	18413.6
221.13223	36478.2
222.08298	3693.5
223.0746	10003.7
223.09639	34154.1
223.11179	34211.9
223.14813	29750.6
224.11508	5083.4
224.15067	4419.1
224.4677	4012.2
225.07558	9031.7
225.09087	20798.6
225.11166	5348.0
225.12743	15944.1
225.15369	5444.9
225.16365	64685.8
226.16647	10837.3
227.09053	8014.4
227.10637	15421.4
227.14272	16042.5
227.17923	79399.6
228.18282	17961.3
229.08571	7854.0
229.10054	8411.0
229.12195	8998.3
229.15784	8795.8
231.10187	16871.4
231.11716	17918.5
231.13745	4429.9
233.08067	116351.2
233.09521	11688.1
233.11682	6166.9
233.13191	25209.1
234.08366	13054.9
234.13446	4836.9
235.07579	5967.1
235.0963	139219.9
235.11082	14709.8
235.14821	21108.2
236.0993	16338.6
237.0916	19952.5
237.11198	9320.7
237.12679	19660.7
237.1539	4202.0
237.16377	51599.3
238.0939	5477.8
238.16795	4842.3
239.1066	31636.4
239.14232	17656.4
239.17921	34877.9
240.18236	9297.9
241.0854	9427.6
241.12209	63654.5
241.15823	9997.6
241.18434	3726.2
241.19501	32726.6
242.12505	13250.4
243.10188	20006.3
243.11565	17147.2
243.13719	9859.0
245.08165	4722.0
245.09555	6871.2
245.117	6904.7
245.13188	24279.6
246.13588	4177.0
247.09608	12109.2
247.11124	23138.9
247.14784	16645.9
249.07529	4402.1
249.09058	8296.6
249.11162	17683.9
249.12671	31643.2
249.15186	3808.8
249.16322	20043.1
250.16705	4587.6
251.09084	82049.7
251.10602	40843.2
251.1427	9902.1
251.17926	70098.8
252.09496	7209.1
252.18213	11084.7
253.086	6194.4
253.10643	129337.8
253.12135	27456.1
253.15833	9540.7
253.19478	18216.7
254.10985	14011.5
255.10091	12199.8
255.11447	4191.9
255.13736	11977.4
255.17409	29704.2
255.20969	4862.8
256.17667	6137.0
257.08066	53804.9
257.11655	16040.9
257.13016	5857.8
257.15302	4091.2
257.18903	11060.8
258.08368	8974.0
259.09595	27288.8
259.11115	10433.2
259.1337	6239.4
259.14764	21070.5
260.10019	4730.8
260.15146	4161.9
261.08987	5242.5
261.11139	24117.4
261.1268	17558.8
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262.11499	5037.3
262.1662	4707.0
263.1058	12215.2
263.12854	7462.0
263.1427	17437.2
263.17917	30330.2
265.12201	37821.5
265.15796	12372.5
265.19476	13911.8
267.10086	9000.6
267.11539	4301.4
267.13779	24714.8
267.17392	16767.9
267.21048	7410.6
268.14148	4740.2
268.17746	4567.4
269.07986	6059.4
269.10132	36369.4
269.11661	26607.9
269.13184	8404.0
269.15314	10056.6
269.18973	270398.2
270.10495	5715.8
270.1196	3838.9
270.19302	41869.9
271.09561	4085.1
271.11606	6610.1
271.13254	8483.5
271.14777	13150.3
271.20551	17884.5
273.07562	8627.9
273.09085	5495.4
273.11295	7233.1
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275.12698	12709.4
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276.09402	13532.9
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277.15836	11896.6
277.1947	39242.9
278.1976	7436.2
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303.12231	8034.8
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305.22681	4507.2
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310.15103	12572.1
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311.2002	125784.5
312.20395	27016.4
313.12314	5415.2
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313.15924	5234.7
313.19397	9407.6
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315.12061	4956.3
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315.19464	4951.5
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317.11688	4603.0
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317.17197	4571.6
317.19012	15717.1
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319.13217	9786.9
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319.20557	30723.6
321.09604	21706.8
321.14813	11125.4
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322.09924	6171.7
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323.16357	8356.7
323.1813	7710.2
323.20004	33773.8
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326.18036	4393.2
327.12115	5363.1
327.13773	11452.7
327.15833	82554.9
327.19269	5435.4
327.21201	5271.6
328.16205	18770.9
329.13675	8241.0
329.15405	4552.0
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329.20886	6067.0
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331.20508	5779.2
333.11154	11751.3
333.14886	18426.0
333.18533	15844.9
333.22064	10259.0
335.12683	8828.4
335.16348	10766.2
335.19958	27156.3
336.20276	4920.5
337.14359	13132.7
337.17908	9586.6
337.21545	15243.8
339.10571	5398.7
339.15942	16237.2
339.19424	67353.8
339.22958	7249.4
340.19882	11877.7
341.12048	6270.4
341.13736	5705.4
341.15427	7215.0
341.18869	10801.6
341.22607	6334.0
343.11676	5497.6
343.15115	4837.1
343.16895	9676.4
343.18927	11863.7
343.20728	5081.2
344.19312	7507.2
345.14819	15015.5
345.18439	8535.8
345.22046	6413.5
347.12793	8261.0
347.16382	9866.6
347.20026	64908.9
347.2356	6942.7
348.20331	13290.4
349.14423	8025.9
349.17889	20321.4
349.21515	16994.0
350.18475	5046.4
351.15887	19245.3
351.19406	20462.5
352.16187	7158.0
353.13647	7517.1
353.15506	7423.5
353.2099	7812.1
355.15152	5817.9
355.17029	5336.5
357.18582	5078.7
357.20322	6007.1
357.22128	11689.1
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359.14633	6772.3
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361.14386	7981.6
361.17853	4763.2
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365.13715	10723.0
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365.2106	170534.7
366.21402	41756.8
367.18884	6538.7
367.22467	11693.9
369.20364	7600.8
369.22333	6083.9
370.20847	6191.1
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371.23615	6208.8
373.14383	6452.4
373.16266	4990.1
373.18185	4965.5
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375.19394	6032.3
375.23126	12118.4
377.13882	8151.2
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377.21042	10736.5
377.24588	8384.3
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380.22977	5552.8
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383.14783	13508.7
383.22119	340997.7
384.22427	63693.1
385.14215	4674.4
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387.16028	5019.7
387.19565	6154.3
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389.21027	6093.5
391.15308	4665.4
391.22592	21667.4
392.22971	4839.8
393.18411	9584.1
393.24249	5870.4
394.18872	4769.3
395.14557	8113.8
397.16217	5411.0
397.21509	13751.6
397.23801	13913.6
399.15872	5035.3
399.19626	4210.4
399.23019	7794.8
401.15723	18097.0
401.21121	8207.5
401.2478	8933.7
402.16235	5001.3
403.22668	64927.3
404.22876	17575.8
405.20645	5556.3
407.14819	8590.9
409.16116	4228.1
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410.23898	8401.0
411.19482	9652.8
413.17465	5757.6
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415.22632	26601.1
416.23001	7679.0
417.20651	6019.1
419.16904	14916.4
419.21991	6028.8
419.2572	4975.8
421.23682	129497.5
422.23914	29946.6
423.24628	4328.1
425.15686	4643.6
425.24734	5510.0
427.19028	9111.3
427.22388	7448.1
429.20596	9587.2
431.18518	3987.0
431.22037	11133.4
433.20901	4674.0
433.23618	22423.1
434.24091	6871.6
435.17957	9012.5
439.18967	7323.7
439.24677	75520.9
440.1955	4520.8
440.25122	16714.2
443.25748	11257.1
445.20541	4499.5
445.23679	8851.6
445.27316	4508.6
446.24219	4689.3
447.2511	8680.8
447.34741	5057.0
449.08435	4020.1
449.19678	6138.0
449.24673	11676.1
450.25046	5537.9
451.24753	9787.7
452.25262	6046.9
453.1908	5725.4
453.24072	5871.3
455.18338	7562.7
455.25726	7979.5
457.20193	20345.1
458.20474	7034.7
461.24011	5079.6
461.26971	27402.2
462.27243	9181.9
463.24799	6554.3
464.25406	4628.0
467.25803	23799.9
468.25888	8046.6
469.23779	6771.2
469.27203	28695.1
471.25061	5988.1
473.19449	8623.9
473.2677	17346.1
474.19962	7338.7
475.21045	25563.5
476.21298	6699.6
477.24173	21313.6
478.24338	7015.7
479.20792	4395.1
479.25247	11131.3
479.27945	20650.6
480.28256	7895.3
481.27173	8317.3
485.26813	18352.8
486.27097	14185.4
487.24951	6078.9
487.28317	52254.1
488.28784	15953.5
489.23944	6659.0
491.20731	16878.9
491.24118	3846.8
491.27954	21780.4
492.21072	4899.3
492.27927	4963.9
493.22198	36724.7
494.22357	8045.3
495.25232	65680.7
496.25607	26206.2
497.26611	13302.2
499.28445	24572.5
500.28589	7137.4
502.26605	5027.8
503.27905	21371.8
505.2587	4641.8
505.29413	52483.1
506.29596	16222.2
507.25113	31137.1
508.25443	8047.1
509.21698	14317.3
509.29224	17331.4
510.21964	7565.8
511.23166	29435.0
512.23773	6222.1
513.26331	148155.6
514.26593	51475.6
515.27563	21070.6
517.29382	27732.1
518.29694	6849.9
519.3092	8444.8
523.30469	27388.4
524.30701	6812.2
525.26251	68490.8
526.26648	29546.1
527.27179	6545.2
531.27362	358450.2
532.23846	7534.6
532.27704	115343.6
533.28198	23005.3
535.30621	19692.1
541.31476	11253.9
543.27386	149147.7
544.27716	56564.6
545.28534	14553.6
546.2937	10977.6
549.28394	636495.1
550.28748	215014.1
551.29175	36703.7
552.30188	6568.7
561.28418	309387.6
562.28741	125587.6
563.29504	39484.1
564.30267	9664.8
567.29468	492269.5
568.29803	170421.2
569.3028	22390.2
579.29462	467536.6
580.29797	159380.5
581.30438	32519.4
582.31238	6973.8
585.30493	165620.3
586.30878	65686.4
587.31244	4099.0
597.30511	145229.6
598.30957	47048.2
599.31604	11948.7
600.32257	5029.0
603.31604	48680.7
604.31927	10697.4
613.30103	4616.9
615.31622	87371.5
616.31909	26266.8
617.32245	6400.5
633.32648	19786.9
634.3291	13954.8
664.33044	4629.7
668.37567	8144.5
686.3927	5710.1
712.37048	10378.2
730.37744	25173.3
731.38214	6385.5
748.38934	273522.5
749.39282	106899.9
750.39502	23041.8
762.40601	9248.5
778.39935	5925.9
891.28729	3372.6
899.3692	3873.2
972.56604	4382.5
1061.88098	4771.7
1201.73938	3968.1
2160.05078	5396.8
2286.74683	5800.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050E
PEPMASS=1170.119692
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 742.8507) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050E
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050E
SCANS=4411
ADDUCT=[M+H]+
EXACTMASS=1169.112392247476
FORMULA=N/A
SPLASH=splash10-01ot-0965260100-b3e2ff32c4350275ddc5
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
102.05473	25255.7
103.05409	36703.4
104.07047	65507.7
105.03334	21741.8
105.06974	696114.8
106.07315	56544.9
106.70744	8714.3
107.04897	177467.2
107.08534	441858.4
108.05222	8728.3
108.08866	32275.1
109.02807	11621.0
109.06467	91447.8
109.10103	569528.1
110.10441	46061.1
111.04385	121223.1
111.08031	72651.0
111.11655	10152.0
113.02311	142526.3
113.0392	7990.8
113.05955	105905.8
114.02666	8185.6
114.36922	8641.9
115.03875	62595.5
115.05405	93412.7
116.06189	13538.1
117.06969	629062.5
118.07301	40828.2
119.04898	35119.2
119.08537	587200.6
119.08981	6656.1
120.08863	53398.2
121.02814	12206.9
121.06463	201554.2
121.10098	459712.5
122.0678	13357.9
122.10441	29979.3
123.00743	9292.7
123.04382	300536.2
123.08022	120146.6
123.11662	419587.2
124.04726	22429.8
124.11996	31791.2
125.02312	46136.5
125.05954	106495.2
125.09589	23410.3
127.03843	14013.6
128.062	65496.6
128.07039	191667.5
129.01773	9670.1
129.05431	57098.5
129.06964	697768.2
130.073	55912.5
130.07726	13660.3
131.04889	85138.6
131.08534	628805.8
132.05223	8612.9
132.08844	58489.3
133.06454	182210.3
133.10098	339249.9
134.06776	13419.4
134.10437	42051.7
135.04393	40154.2
135.08023	95519.5
135.11658	279965.3
136.08385	8474.2
136.1199	21357.7
137.05443	13152.5
137.05951	179700.7
137.09589	36421.8
137.13228	68677.0
138.06287	13287.2
138.13585	9427.9
139.03876	2568615.2
139.075	57714.5
140.037	15822.1
140.04202	184224.2
141.0428	13944.8
141.05438	408229.8
141.06955	252272.8
142.05782	31267.8
142.07303	30621.9
142.07768	19700.5
143.04903	15544.1
143.07027	8864.5
143.08534	478319.0
144.08842	42646.3
145.06461	169708.6
145.10098	391207.7
146.08096	1587909.2
146.10387	47495.7
147.04378	56628.7
147.07993	332321.2
147.08434	40029.1
147.11658	460155.4
148.0835	37501.6
148.1198	42498.6
149.05956	347950.1
149.09596	57990.6
149.13231	431010.3
150.0629	32673.2
150.13562	34882.3
151.03873	26662.8
151.07523	59400.4
151.11177	10782.9
152.06175	15303.5
153.05441	43929.9
153.0697	75268.8
153.09091	14092.4
154.07753	21491.0
155.07014	300486.8
155.0853	468138.1
155.10643	9162.6
156.07339	14316.6
156.08813	43091.1
156.09419	11996.2
157.06468	113227.9
157.08626	18540.3
157.10101	320073.0
158.10445	34361.3
159.04387	11829.5
159.06496	21182.6
159.08025	136675.6
159.11662	308085.5
160.08376	20992.3
160.12009	27447.5
161.05931	62163.6
161.0959	67685.6
161.13228	511402.0
162.07576	26849.5
162.13533	51452.1
163.07518	292757.6
163.08026	5904.4
163.08217	11055.7
163.11137	29075.7
163.14793	203806.4
164.07854	25100.1
164.0916	173693.6
164.1512	28277.3
165.05446	506025.7
165.06953	58177.7
165.09076	529938.3
165.12732	43737.6
166.05774	44485.9
166.07755	12768.2
166.09418	41987.7
167.07008	1260056.2
167.08519	288380.5
167.10609	17858.6
168.07335	105337.4
168.08798	39585.4
169.04933	11027.1
169.06482	38764.6
169.0856	43765.0
169.10097	351972.2
169.46658	7528.2
170.06772	10025.3
170.10396	44052.9
171.08026	125220.1
171.11655	352627.8
172.08342	22624.0
172.11986	33870.8
173.05959	71500.9
173.09593	117993.0
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174.13562	35159.3
175.03867	11339.5
175.0752	151986.6
175.11165	32641.4
175.14793	513356.3
176.07858	14354.7
176.15115	69220.9
177.05429	128550.1
177.09068	61765.7
177.12733	10775.9
177.16339	28600.8
178.05763	12472.7
178.07721	18631.2
179.07011	44230.3
179.08524	210936.4
179.10652	15933.7
180.08879	28893.1
181.06461	25189.4
181.08571	187755.5
181.10086	427362.7
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183.06497	555110.0
183.07997	148958.0
183.09309	8851.0
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183.11656	261536.8
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184.06847	44499.8
184.08334	23300.7
184.10468	26118.0
184.11975	21897.7
185.05943	45127.4
185.08055	394150.8
185.0955	105893.8
185.13222	260707.7
186.08405	38218.4
186.09851	16310.8
186.13548	15567.6
187.07512	121927.8
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187.14786	245355.7
188.0782	11873.6
188.15071	37993.0
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189.12726	31764.4
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190.09383	16782.2
191.07004	215934.7
191.08481	83200.7
191.10626	32220.0
191.14268	100323.4
192.07344	24535.4
192.09329	10482.2
192.14594	7873.7
193.086	95511.2
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409.16235	52277.0
409.23737	24044.6
410.16818	12416.9
411.19745	55292.2
411.26804	29270.4
412.27151	13796.9
413.17453	36281.3
413.20883	45674.2
413.2485	65631.1
414.17844	10349.9
414.21521	11560.7
414.25018	21311.4
415.17047	12199.8
415.19144	18007.1
415.22531	27158.3
415.26349	52945.4
416.22998	11909.9
416.26791	14189.4
417.168	36243.9
417.2084	11675.3
417.24158	186797.2
418.24481	53646.7
419.1666	104511.6
419.2178	11222.7
420.17041	21711.7
421.15784	11450.7
421.1806	30575.1
421.25357	15367.5
422.18198	15474.1
423.18112	47702.2
423.23114	27757.8
423.25452	52503.7
424.23267	14249.4
424.25723	16065.7
425.24628	20106.9
427.17554	46989.6
429.20517	34387.3
429.23843	8744.8
429.2782	20141.3
430.20834	14636.4
431.18433	37908.5
431.22122	53251.6
431.25778	52045.3
431.29272	15063.3
432.22556	10979.4
432.26062	17545.9
433.19992	30461.5
433.23697	27070.8
433.27304	43017.6
434.2749	14049.2
435.18088	31393.7
435.25211	342008.3
436.25485	84428.8
437.198	37126.4
437.28317	23547.8
438.20065	15151.2
438.28711	13989.5
439.19144	109644.9
439.26117	72861.3
440.1926	45468.7
440.26611	22047.2
441.19293	26571.7
441.24179	88695.9
441.27124	11353.0
442.19421	10670.0
442.24548	19934.7
443.18518	16353.1
443.2222	10143.5
443.25604	34800.2
445.25223	15976.4
447.21912	13213.9
447.34653	32185.7
449.1955	41241.4
449.23318	35624.8
449.2692	38683.4
449.30167	13867.5
450.24533	9405.6
451.211	22322.7
451.28412	20903.2
453.19247	16541.8
453.26465	28172.2
454.19382	9819.7
455.20547	14626.1
455.26138	14875.9
455.29388	22197.7
457.20209	125194.3
457.27341	143101.7
457.3074	21583.3
458.20383	48983.5
458.2767	35797.6
458.31277	9212.8
459.21671	21984.7
459.25235	110224.6
459.28683	21407.2
460.25494	41326.5
461.1962	19737.6
461.23206	11048.5
461.26788	35592.4
462.26987	13114.4
463.26236	162517.4
464.2684	50173.6
465.24045	24759.9
465.27795	83806.7
466.24741	11806.7
466.28165	28365.0
467.20609	31087.7
467.26068	50092.9
469.22183	13167.5
471.19885	18426.1
471.28763	9911.7
473.21567	16663.9
473.24374	19402.4
473.30295	14420.1
475.21143	210410.2
475.28366	242590.3
475.3161	11849.7
476.21448	71645.4
476.28723	83704.0
477.22345	24753.3
477.26303	80983.7
477.29425	12312.2
478.26569	21028.1
479.27621	14174.3
481.27313	216450.1
482.27597	80159.9
483.25229	74160.9
483.2886	232054.5
484.25485	25579.0
484.29227	85429.5
485.21854	16315.7
485.26666	51577.6
486.27069	15703.5
491.25735	202848.8
492.26117	58541.2
493.22137	235296.3
493.29456	249374.6
494.22516	76080.6
494.29688	61888.0
495.23111	13561.8
495.30298	15545.1
497.25122	17916.1
499.28339	189318.0
500.28839	72256.4
501.26227	47965.6
501.29871	461150.0
502.26758	19378.1
502.30209	149531.1
503.27719	47978.6
503.31036	19171.5
504.28354	18533.7
509.26785	673048.1
510.27155	244477.4
511.2323	246790.6
511.27271	28182.1
511.30682	49792.9
512.23523	73713.2
517.29382	94086.7
518.29669	40701.2
519.27411	39951.1
519.30933	469046.5
520.27917	12895.9
520.31335	174173.0
521.2876	25073.4
521.31879	23033.6
527.27844	1222671.5
528.28174	461811.6
529.2428	63505.1
529.2868	57531.5
535.30377	21338.0
536.30841	17262.1
537.31995	236639.5
538.32373	94839.5
545.28906	2780630.8
546.29254	1019787.3
547.29639	172839.6
555.33099	87802.1
556.33319	29077.3
563.29968	4801111.5
564.30304	1743690.0
565.30756	333669.1
566.31659	38630.2
574.24841	35520.0
581.3103	4013015.0
582.31354	1401826.0
583.31732	222429.1
584.32477	26897.4
599.32074	1478973.6
600.32416	460799.6
600.37427	19475.7
601.32599	93691.4
617.3313	374726.4
618.33435	127889.6
619.33862	17439.1
623.32019	24255.9
641.33014	11861.1
664.38239	16178.1
673.33923	10807.7
682.39398	72634.6
683.39587	30131.5
700.40503	85375.8
701.40765	37134.6
708.37396	12156.8
726.38361	81022.8
727.38837	26510.6
728.39429	11627.3
740.64514	10210.8
744.39532	261613.5
745.39685	109351.0
746.40247	18378.4
762.40497	2129228.2
763.40833	987780.1
764.41101	187475.5
893.84161	10086.0
969.06445	10483.3
988.19495	9728.3
1112.96118	11589.3
1227.34766	10134.3
1710.31824	12635.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050F
PEPMASS=1170.120137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 742.8511) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050F
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050F
SCANS=4412
ADDUCT=[M+H]+
EXACTMASS=1169.112837201218
FORMULA=N/A
SPLASH=splash10-03dj-0965170100-b1906ffe9c849505992a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05423	6597.8
104.07063	8106.2
105.06983	43549.2
107.04907	14719.3
107.08564	31848.8
109.06497	8294.1
109.1012	40100.6
110.1046	2785.7
111.04391	7062.9
111.0806	4069.0
113.02328	12349.9
113.05974	7068.1
113.09555	2551.0
115.03895	7007.4
115.05429	4169.0
117.06573	3844.1
117.06985	46454.7
118.07323	3062.7
119.04915	4360.1
119.0855	45004.3
120.08889	6832.8
121.06471	16934.8
121.10117	28060.0
122.10435	3217.7
123.04395	29406.1
123.08051	9255.2
123.11674	23254.8
124.11998	4707.6
125.05977	7976.6
126.75088	2693.7
128.062	4975.7
128.07042	17155.4
129.06557	2579.2
129.06979	57818.3
130.07338	5078.8
131.08548	45500.5
132.08878	4937.2
133.06468	10959.4
133.1011	20013.5
135.04369	3082.6
135.08035	6835.2
135.11674	19977.2
137.05969	12991.3
137.08154	2747.6
137.1326	5556.6
139.03891	208598.1
139.07535	6208.9
140.04231	11928.0
140.99608	3093.3
141.05458	29270.3
141.0696	22816.9
142.05812	3460.1
143.0854	26528.0
145.06471	13207.0
145.10117	28184.9
146.08113	121116.9
146.10431	4055.0
147.04364	4262.8
147.08012	24073.8
147.08531	3572.8
147.11676	29983.0
148.12013	6197.8
149.05972	30751.4
149.09592	5271.4
149.1324	32687.8
150.13573	5523.5
151.03891	3106.8
151.07556	4515.9
153.06967	6913.1
155.07019	19541.3
155.08545	34506.7
157.06528	7179.3
157.10109	31362.4
159.08002	6212.6
159.11678	24956.0
161.05981	12572.2
161.09573	3326.7
161.13248	40632.1
162.13605	5199.9
163.07547	17429.5
163.11156	3513.3
163.14825	13491.7
164.09186	14383.8
165.05463	33107.5
165.09084	29790.2
165.1272	4425.6
166.09523	2953.6
167.07027	90204.1
167.08549	22557.2
168.07343	6761.5
169.06508	5352.2
169.10109	32341.4
170.10454	4154.7
171.08035	10584.4
171.11658	22672.9
173.05968	7170.9
173.09618	11367.4
173.13226	19720.6
175.07533	9207.9
175.11197	3774.3
175.14801	34705.9
176.15154	3575.9
177.0547	8745.5
177.09128	6416.0
179.08546	15260.1
181.08591	13396.6
181.10101	27807.6
183.0652	31172.3
183.08051	13620.2
183.10156	19359.9
183.1167	20636.9
184.06844	4457.5
185.05945	4367.1
185.08081	38514.2
185.09616	10685.8
185.13235	22084.6
186.08383	3432.7
187.07512	5537.4
187.11192	6591.2
187.14825	23006.7
188.15167	3539.4
189.09103	10960.0
189.16376	4959.3
191.07001	15473.2
191.08548	3538.0
191.10634	4183.8
191.14281	9964.7
193.08588	8869.5
193.10086	17175.7
195.08051	6943.7
195.11658	22442.7
197.09608	8468.2
197.13214	18185.7
198.11749	2761.4
199.07523	9611.3
199.11133	6546.5
199.14799	30925.5
200.15126	3602.0
201.09082	11670.4
201.16364	52490.7
202.1669	5614.1
205.08566	4449.8
205.10091	14053.6
207.06552	4523.3
207.08081	3919.4
207.10197	13055.8
207.11668	21587.2
208.12007	3175.7
209.08092	33220.0
209.09625	11981.7
209.13246	15161.5
210.13666	3176.1
211.0753	5500.9
211.09648	3209.1
211.11183	12462.4
211.14807	9501.3
213.09116	8904.7
213.1274	5569.2
213.16345	13955.7
215.10684	8048.2
215.17947	5960.4
217.08582	6768.5
217.1013	7794.0
217.12227	5177.7
219.10156	7387.2
219.11676	21118.2
220.12006	3877.6
221.09618	4982.3
221.13252	17411.9
223.07578	4129.7
223.09637	4225.0
223.1116	10799.9
223.14847	8636.3
224.11502	3665.0
225.09105	9436.6
225.11209	3979.6
225.12805	6919.4
225.1637	27837.7
227.09105	4412.4
227.10686	7872.0
227.17967	22307.9
229.08578	3985.8
229.10223	3622.9
229.12221	5035.5
229.15868	2986.4
231.10178	9726.7
231.11682	11273.2
233.08034	5392.3
233.1322	11768.7
235.09647	89043.1
235.11148	12819.7
235.14856	10705.2
236.09967	11172.3
237.0914	7286.5
237.11253	8335.1
237.12759	8941.6
237.16377	5720.8
239.1069	12814.8
239.14311	6994.4
239.17918	5529.9
241.12209	19222.2
241.15849	4578.7
241.19489	32482.4
242.12541	4030.0
242.19868	4810.7
243.10133	5264.0
243.11734	6081.7
245.11803	6606.7
245.13235	11947.5
247.1116	5026.4
247.14804	12580.6
249.09084	3689.4
249.11217	4895.4
249.12689	10238.2
249.16357	8577.8
250.16699	3370.7
251.10625	14243.6
251.14301	8138.9
251.17979	22278.1
253.10728	76940.4
253.12212	10014.2
253.19504	9287.2
254.11008	10371.6
255.10207	3894.5
255.13799	8375.3
256.92636	3310.9
257.11713	5818.9
257.13159	5034.1
259.0968	23333.9
259.11047	4711.5
259.1333	6084.6
259.14816	12528.1
261.1123	15420.1
261.12637	5878.7
261.16425	8094.7
263.10681	8541.3
263.1304	3425.9
263.14349	12671.6
265.12198	18897.9
265.15863	8313.0
265.19434	8823.7
266.12555	3958.4
267.1377	15251.6
267.17404	6302.8
267.21045	6627.9
269.10367	3077.9
269.11734	9515.4
269.13245	4245.7
269.19003	24220.2
271.14767	4541.1
271.20587	10120.0
273.11215	8160.1
273.12686	5026.7
273.16354	5307.9
275.09155	7606.7
275.10712	6915.0
275.12811	5396.0
275.14276	4686.2
275.17941	15604.8
276.18335	4135.1
277.10806	6538.9
277.12244	14806.5
277.15958	4922.3
277.19504	12943.2
278.19934	3766.8
279.08707	4086.2
279.12271	12565.6
279.13718	7169.5
279.21051	3758.4
280.14206	3436.0
281.11765	5346.9
281.15265	6145.4
283.13199	7729.0
283.14783	6443.4
283.20538	3378.3
284.13586	3134.4
285.11209	7062.9
285.12759	5531.1
285.14795	4200.7
285.16342	4107.8
287.09286	5443.6
287.12772	21014.5
287.14182	4795.7
287.17953	5099.8
288.09552	4050.1
288.13055	3801.2
289.12222	6615.4
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291.13806	14877.6
291.17438	6197.6
291.21057	20182.4
293.10254	5382.3
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293.15311	7636.7
293.19006	21333.7
293.22598	3734.3
294.1199	2875.3
294.19348	5885.1
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296.20828	3356.7
297.13272	6629.6
297.1485	4771.1
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301.14334	6784.2
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303.13828	9487.3
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305.10199	28740.9
305.1167	4356.5
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309.14835	25604.4
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315.13889	6822.0
315.15781	5071.4
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315.21066	8227.3
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317.15341	8639.6
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319.13266	7927.5
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320.20871	5803.4
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323.11246	24451.1
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325.1431	5123.2
327.13992	4019.2
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329.13687	3473.5
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333.11243	6527.0
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333.22107	17136.5
334.15491	3044.3
334.22473	6914.7
335.12735	3656.7
335.16467	7071.7
335.20068	12797.5
335.23706	20300.7
336.20407	4560.8
336.24072	3743.4
337.14355	9544.6
337.17883	4068.3
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338.18341	2953.2
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340.19998	2988.4
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345.22095	3818.4
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347.12741	7354.0
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351.15924	3037.8
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355.13376	4453.5
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363.15964	8605.3
363.19534	12805.3
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365.13727	6864.6
365.2095	13647.2
371.23782	3546.3
373.14401	6056.5
373.21716	5720.8
373.25323	5055.5
375.15991	4517.1
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380.23032	21602.4
381.16968	4251.4
381.20593	9939.7
381.2424	9434.2
383.14838	9096.6
383.22256	7279.8
385.16382	4830.1
391.15445	8238.4
397.23718	246586.4
398.24057	61703.6
398.39767	3557.1
399.159	3957.3
399.23227	5384.6
401.15778	16828.5
402.16278	5453.0
405.24158	7539.1
406.24585	3649.6
409.16162	4865.6
411.19595	4033.1
411.26959	3578.0
413.2106	5848.9
413.246	3296.6
414.25082	4266.3
415.2269	3889.6
417.16907	4131.9
417.24271	15880.0
419.1683	5234.2
421.17975	4423.0
429.20581	3795.0
431.25861	5844.5
433.20297	3299.9
433.272	3629.3
435.25189	28216.3
436.2562	7953.9
439.19135	6700.9
439.26318	5758.3
441.24191	5872.5
442.24536	4086.1
447.34552	3951.0
453.26263	4206.3
457.20013	9531.8
457.2739	10267.7
457.30597	3075.8
458.20657	3145.8
459.25238	8271.4
463.26331	18312.1
464.2666	4357.2
465.24005	3028.4
465.27881	8129.4
473.2467	4171.6
475.21298	14468.6
475.28406	19825.3
476.21219	6417.9
476.28928	3988.1
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482.27731	9756.5
483.25507	6339.8
483.2872	18951.6
484.29208	5928.6
486.27246	3676.6
491.25632	15637.3
492.25998	5531.6
493.22266	21595.5
493.29422	25598.9
494.22348	4424.2
494.29776	7769.1
499.28506	20340.7
500.28809	4563.4
501.26486	5492.1
501.29886	37773.2
502.27094	3803.1
502.30249	14240.6
509.2684	47352.9
510.27142	20493.6
511.23227	20018.7
511.27106	5069.8
512.23511	7313.2
517.2951	7115.2
518.29791	4728.3
519.30969	43447.5
520.31299	14108.7
527.27893	117372.3
528.2829	29450.8
529.28656	5778.8
534.04297	3430.6
537.32159	18973.5
538.32379	8684.9
545.28955	225947.2
546.29327	89656.8
547.29803	11297.5
555.3316	7662.4
563.30029	448503.8
564.30347	141762.4
565.30884	34008.7
581.31085	362981.2
582.31415	117563.3
583.31763	19528.8
599.32135	141738.0
600.32513	39206.2
601.32672	7831.9
617.33264	26348.1
618.33655	9061.7
682.39868	6676.1
683.39862	5328.7
700.40247	5447.4
726.38318	4721.3
744.39563	21801.0
745.3988	9010.3
762.40552	195178.0
763.40912	84234.0
764.40985	14969.4
2076.32495	3927.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050G
PEPMASS=1171.111852
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 743.8429); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050G
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050G
SCANS=4413
ADDUCT=[M+H]+
EXACTMASS=1170.104551934467
FORMULA=N/A
SPLASH=splash10-03dj-0973180000-b1cca3a5383b4d713e7c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.04909	10425.6
107.08547	28100.0
109.0647	6612.9
109.1011	21746.4
111.04398	7222.7
113.02332	4780.8
113.05954	4826.8
117.0699	28359.6
119.04903	3026.6
119.08543	20984.3
121.06466	10558.9
121.10104	12646.6
123.04397	25550.6
123.08044	6515.4
123.11671	17231.0
125.02328	2469.2
125.05967	3681.8
125.09637	2871.0
128.06169	5382.6
128.0701	3206.6
129.06979	27403.2
130.07304	5227.4
131.04915	6250.2
131.08549	24324.3
133.0648	5902.8
133.10115	14581.2
135.08029	2463.4
135.11673	9912.0
137.0596	6126.0
137.13255	3612.1
139.03889	80376.4
139.07507	3452.2
140.0423	3265.0
141.05463	20308.3
141.06989	12531.7
141.72644	2408.5
143.08556	24241.9
145.06471	7705.7
145.10114	19546.3
146.08122	32836.7
147.04402	8624.0
147.08014	12638.7
147.11682	14701.4
149.0596	15003.6
149.1326	15003.8
151.07529	3819.0
155.07022	9324.7
155.08549	19277.9
157.0648	5034.3
157.10124	16680.4
159.06537	5984.1
159.08035	3674.4
159.11699	13893.2
161.05992	4050.8
161.09602	4824.3
161.13251	20278.3
162.13591	3835.7
163.07536	10836.5
163.14809	5639.5
164.09187	4155.5
165.05452	25824.0
165.09094	17676.9
167.07027	35816.1
167.08548	15063.2
168.07346	4212.9
169.10104	17030.9
171.08041	5591.0
171.11679	22816.4
173.09607	3732.5
173.13222	17012.3
175.07527	8091.6
175.14813	10865.7
177.05376	3739.2
177.09059	4784.6
179.07104	2459.8
179.08528	6581.9
181.08583	10435.9
181.1011	18098.8
182.10504	2828.0
183.0654	21388.7
183.08044	5348.8
183.10162	9013.1
183.1169	8546.4
185.08096	16967.8
185.09601	4441.6
185.13242	11517.5
187.0752	4269.5
187.1113	3138.8
187.14812	12144.1
189.09074	5929.1
191.07013	13722.4
191.08458	2770.4
193.1011	7243.3
195.08047	3653.7
195.11665	20149.8
196.11981	3047.1
197.09613	6045.2
197.13231	10379.2
199.07529	4155.8
199.1115	9549.1
199.14775	12672.3
200.15118	2700.8
201.09099	5548.3
201.12735	4187.2
201.1635	15251.2
202.16672	5200.7
205.08582	8773.1
205.10127	6160.2
206.10454	3538.9
207.06563	3989.3
207.10161	7763.6
207.11679	8402.8
209.08128	14363.6
209.09576	5047.7
209.13274	9385.2
210.08371	3164.4
211.07581	3622.5
211.1479	7879.7
213.09099	6079.3
213.12706	6519.0
213.16362	8345.9
215.06992	4132.9
217.08575	7072.4
217.10089	2969.2
217.15883	2516.1
219.1171	7082.5
221.08051	6376.8
221.09578	3058.2
221.13248	9185.1
223.07574	4578.0
223.09666	12872.0
223.11147	4826.0
223.14792	4444.4
224.11514	2758.2
225.07564	3366.3
225.0907	3507.3
225.12761	7454.4
225.16368	19551.0
227.10666	3650.3
227.17924	14550.9
228.18312	3608.8
229.08636	5223.2
231.10118	4049.1
231.11691	3238.7
233.08089	17218.1
233.09601	2725.8
233.13321	3707.5
234.08463	3426.9
235.0764	2993.1
235.09653	35531.3
235.1096	3343.9
235.14795	4661.2
236.09966	5084.3
237.09137	3305.6
237.16438	4285.5
239.10645	6097.5
239.17966	6520.6
241.12215	13631.9
241.19507	16205.5
242.12617	2487.4
242.19778	3025.3
243.10095	4778.2
245.118	2544.7
245.13272	6356.7
247.14861	3545.7
249.11255	5064.3
249.12727	8195.3
249.16356	6038.4
251.09138	18870.8
251.1067	7925.6
251.14265	3820.5
251.17941	23080.7
252.18317	5607.0
253.10687	31926.7
253.12138	6945.4
253.15923	3912.1
253.19485	8839.6
254.11069	6368.9
255.10086	4699.8
255.13811	5017.5
255.17403	4648.6
257.0809	9697.4
257.11664	3681.5
259.09668	5569.4
259.13257	2775.4
259.14856	5251.0
261.11197	13757.0
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261.16306	5184.8
263.14346	3927.0
263.1799	3513.6
265.1225	7228.9
265.19501	5108.8
267.13831	6974.3
267.17438	3719.8
267.21143	3906.0
269.10202	9641.0
269.11642	5370.5
269.18982	60252.2
270.19305	12128.5
271.11905	2804.9
271.14694	3455.7
271.20627	7178.3
273.11237	3225.6
273.12775	2980.0
275.09183	22443.8
275.17923	7868.8
277.12204	7529.9
277.1954	6886.3
279.13751	4941.6
281.15408	6217.1
283.16898	2975.3
285.11191	3750.3
287.09256	4170.4
287.12814	7840.0
289.10721	4049.6
289.12155	3238.1
289.15851	3149.4
289.19449	4382.5
291.13873	6243.1
293.10162	11086.5
293.11679	3882.1
293.15286	6024.8
293.18967	15943.6
293.22745	3252.0
295.11853	3293.7
295.20566	5448.9
297.13138	3858.1
297.18503	6981.4
299.1792	4128.5
301.19418	2677.6
303.13766	4339.8
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305.10196	12156.6
305.15314	4713.6
305.18954	5203.7
307.16849	7195.3
309.14774	14691.9
309.18524	4045.6
310.15054	2860.9
311.20056	49355.5
312.20294	13129.9
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315.13907	2950.6
315.21069	5665.3
317.15372	2764.9
317.18918	3719.7
319.13455	3080.4
319.16931	3280.0
319.20557	9628.5
320.20779	4639.9
321.14862	4645.4
321.18488	18932.7
322.18756	4564.1
323.11188	6745.2
323.20013	3686.1
325.14343	3883.7
327.15823	23113.9
328.16211	2742.5
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333.22174	4698.6
335.20081	7760.9
335.23605	5014.6
337.21594	5679.9
339.19437	14550.8
343.18942	3992.8
345.18527	4551.8
347.20078	7814.6
353.21127	4712.0
359.20026	4409.9
360.20517	2944.1
361.21652	8912.3
362.21964	3366.1
363.15942	4821.1
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365.21097	15105.2
369.20599	5405.9
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435.2525	5922.4
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440.25055	5246.3
446.47269	2970.2
451.24619	3445.5
455.29269	3427.3
457.19952	3079.8
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467.25629	4370.5
475.21072	7411.6
475.28467	9688.6
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485.26532	3979.3
493.22339	5096.2
493.29486	5060.1
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497.26859	4489.3
499.28497	7518.1
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517.29419	11670.3
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525.26373	16010.0
526.26648	5684.5
527.27832	24805.9
528.28369	12624.7
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532.27625	7902.9
533.32562	6509.2
535.30273	3864.6
537.32043	3475.0
543.27399	40519.5
544.27728	11842.3
545.28876	60384.7
546.29205	26947.4
547.29767	5698.1
549.28436	49669.9
550.28748	16911.2
551.29547	5375.2
551.33612	12333.8
561.2851	66237.1
562.28821	23756.9
563.29968	108661.1
564.30371	41258.3
565.30682	9909.4
567.29456	34255.2
568.29663	11876.4
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580.29797	33355.0
581.31	88982.6
582.31433	36967.3
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585.30658	13053.7
597.30542	32855.1
598.30933	9096.3
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600.32501	9132.8
615.31567	21182.6
616.32123	4191.3
617.32642	4048.8
633.32483	7050.2
682.39594	4407.2
700.40204	9093.7
726.67273	3208.9
732.43066	5388.8
744.39368	6813.0
745.39832	2885.5
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750.3924	2955.0
762.40424	24586.7
763.40497	9242.4
769.40588	2936.2
780.41461	4923.9
977.65729	3352.4
1171.06543	3210.4
1477.95264	3861.1
2170.87524	4009.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050H
PEPMASS=1173.712564
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 746.4436); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050H
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050H
SCANS=4414
ADDUCT=[M+H]+
EXACTMASS=1172.7052641485411
FORMULA=N/A
SPLASH=splash10-0a5a-0941000000-4b2c5003e9cca1406cb1
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.05404	9036.7
105.03368	3064.1
105.06981	236234.1
105.51625	3689.3
106.07306	12441.2
107.04903	48813.1
107.08543	343608.7
108.05676	3303.4
108.08867	17572.4
109.06472	201620.0
109.10109	157706.7
110.0679	10527.6
110.10443	6519.8
111.04401	35750.9
111.08035	98945.0
112.08385	3665.9
112.97141	3243.3
113.05959	28278.1
113.09622	19499.6
115.0539	14476.7
115.07533	7360.3
116.06194	5174.0
117.06978	102082.0
118.07327	4308.9
119.04897	10946.4
119.08544	318033.2
120.08879	16897.3
121.06467	95703.7
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122.10439	6690.6
123.04383	13380.5
123.0803	228999.8
123.11664	62422.6
124.08352	9408.3
125.0596	33366.0
125.09599	146750.6
126.09925	9181.5
127.07517	41514.3
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128.0788	3432.6
129.06973	56559.2
129.09084	5463.8
130.07323	7686.7
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131.04869	4763.8
131.08543	203647.0
132.08884	8628.0
133.06459	36007.6
133.10104	353585.3
134.10442	25076.4
135.04378	7392.9
135.08028	182710.3
135.11665	169799.8
135.12183	8129.9
136.08363	13808.5
136.12003	14324.3
137.05949	32868.6
137.09601	131919.8
137.1324	40955.1
138.09924	7109.4
139.07527	55676.3
139.09593	3016.4
139.11162	29422.7
141.05437	6291.1
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141.12723	3502.7
142.07756	7769.8
143.0701	11780.0
143.08546	153062.2
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144.0936	6109.9
145.06474	28462.0
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146.10434	23725.2
147.08031	100649.2
147.08549	1837.3
147.08644	3182.5
147.1167	251866.7
148.08401	6446.2
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148.19284	2939.3
149.05966	12253.3
149.09024	7394.1
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149.13243	112464.1
150.09938	8721.8
150.13554	6823.6
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151.14812	6618.2
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153.06979	5553.6
153.09096	84910.5
153.12732	13727.4
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155.08539	42588.8
155.1066	29478.5
157.06464	4480.2
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159.08046	42063.2
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161.09607	137491.3
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161.13243	246042.0
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165.09088	58094.4
165.12733	85298.6
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167.10664	47785.0
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170.10428	5187.1
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171.10161	27071.3
171.11674	187264.8
172.11972	18485.4
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175.0752	6267.5
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176.15114	9017.9
177.09074	31110.8
177.12726	139641.9
177.16371	14723.1
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179.06967	5441.0
179.08504	4071.4
179.10649	72944.5
179.14288	41561.4
181.08577	20597.1
181.101	31157.7
181.12206	37283.9
183.08017	4048.2
183.10167	35303.7
183.1167	123461.7
183.13802	11097.7
184.12004	13336.4
185.09608	36819.9
185.1185	6672.0
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186.13593	14626.3
187.07478	4608.7
187.11157	97724.0
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187.15643	6894.6
188.11504	3765.3
188.15126	7045.1
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189.11333	19040.0
189.1272	132539.6
189.16353	57553.0
190.13043	12630.8
191.10654	57021.1
191.14281	41487.0
191.17894	7773.3
193.08568	6931.5
193.10124	15633.8
193.1221	115088.5
193.15862	6239.4
194.10939	2987.1
194.12531	16813.0
195.1017	30076.9
195.11662	77117.4
195.13774	20882.5
196.11897	3241.1
197.09572	9457.6
197.11777	21642.2
197.13219	112529.6
198.13541	7754.1
199.09677	3527.9
199.11168	41777.6
199.14793	123259.7
200.1145	4385.2
200.15128	13332.5
201.09077	3874.9
201.1272	87929.6
201.16359	63316.4
202.13042	10518.7
202.16673	4456.1
203.10614	28625.2
203.1333	5806.1
203.14291	107761.8
203.17931	13494.1
204.14641	9701.6
205.08649	6252.1
205.10149	4145.1
205.12221	121270.9
205.15846	38555.5
206.1254	8033.5
206.16231	3466.8
207.10143	22048.2
207.11656	31343.9
207.13779	62354.8
207.17429	8012.2
209.117	26303.0
209.13228	70338.3
209.15337	7737.8
210.13606	5941.5
211.11154	35901.0
211.1328	22748.3
211.14795	79899.1
212.15134	6844.2
213.12726	83754.2
213.16367	73458.6
214.13045	4651.9
214.16719	9607.1
215.10664	8216.7
215.14301	88553.8
215.17963	30193.8
216.14641	4304.2
216.18213	4875.4
217.12181	22282.6
217.15863	36259.9
217.19484	7485.6
219.10168	6088.4
219.1163	9991.8
219.13788	111889.0
219.17441	9338.4
220.14104	15803.9
221.11751	24687.7
221.13243	29070.4
221.15343	50297.6
221.36	3371.4
222.15685	7640.3
223.11174	6087.2
223.13271	52177.1
223.14795	64248.9
223.1689	8232.0
224.13593	5850.9
224.15198	4011.6
225.11188	9860.3
225.12735	24059.3
225.14809	9788.7
225.16364	87802.9
226.13014	4955.0
226.16685	12863.8
227.10634	4398.9
227.14293	41936.8
227.17928	49586.1
228.14647	7233.7
229.12225	32069.0
229.15854	44966.2
229.19481	14261.7
230.12561	5130.1
231.13783	106618.8
231.17438	30610.5
232.14101	11890.1
233.11691	6101.6
233.13293	19690.9
233.1534	76228.4
233.18999	5301.8
234.15646	7158.4
235.13374	27923.1
235.14772	42638.4
235.16895	8565.5
236.15106	4315.8
237.12724	11977.5
237.14822	76759.4
237.16345	57050.4
238.15132	6308.4
239.14291	31442.5
239.16635	4363.9
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240.18382	3719.0
241.12198	6157.6
241.14462	7347.0
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242.16168	8609.8
243.13802	17406.0
243.17436	83139.8
243.21048	8015.9
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245.13263	7152.7
245.15337	33745.2
245.18976	21844.3
246.1562	6185.3
247.13266	68343.9
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248.13603	10332.5
249.14835	69669.0
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249.18385	5879.2
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250.16824	3532.0
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251.16402	36878.8
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254.16196	5873.0
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255.17387	42177.2
255.21028	30914.4
256.17722	4316.1
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257.18961	35090.9
259.13327	5933.7
259.14771	8959.9
259.16895	57725.8
259.20535	13830.7
260.17252	4759.0
261.14807	11595.5
261.16339	22747.0
261.18481	44142.5
262.16779	3290.7
262.18701	3696.5
263.14215	4229.1
263.16418	14339.5
263.17908	28562.3
263.20044	4736.7
265.14313	35948.7
265.15851	22411.0
265.18057	6950.5
265.19476	37288.0
267.13748	7496.0
267.15872	27452.3
267.17407	26919.5
267.21063	22480.7
269.15277	25345.2
269.17548	6346.7
269.18988	31562.5
270.15707	6211.7
271.14713	5789.4
271.16916	81940.3
271.20526	15996.0
272.17227	7297.0
273.14951	4198.1
273.16376	9966.3
273.18472	36567.1
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274.18698	3305.5
275.14243	6909.6
275.16385	24140.5
275.17929	19418.0
275.20062	22078.0
276.16718	6019.3
277.15881	10393.4
277.17963	13721.5
277.19473	25066.6
278.18277	4421.9
278.19861	3967.9
279.15979	5816.2
279.17395	30502.3
279.19608	4928.5
279.21051	14036.7
281.15387	6661.7
281.17508	5439.0
281.18945	29370.1
281.22482	6321.4
283.15436	6432.2
283.16846	17709.5
283.20508	43724.4
284.15662	3527.4
284.20972	4569.3
285.16299	4466.6
285.18558	21648.6
285.22034	11142.0
287.16379	35212.7
287.17938	10338.0
287.20035	18284.7
287.23724	3463.5
288.16745	10202.5
289.17981	102288.7
289.19492	14711.7
289.21494	7755.9
290.18274	9918.0
291.17453	10053.1
291.1951	31203.6
291.21033	17037.3
292.17853	4134.0
293.17441	19507.6
293.18991	26403.8
293.21082	11878.1
293.22592	6809.8
295.1687	14953.1
295.19089	7227.3
295.2056	28623.4
295.24136	6829.1
297.1839	23560.4
297.22064	17206.9
297.2572	3449.7
298.18854	6505.5
299.16382	6447.2
299.18161	6186.8
299.20041	38581.1
300.20401	4817.0
301.16354	4336.7
301.17993	23740.8
301.19556	9866.0
301.21561	48201.3
302.21964	6581.3
303.1745	6576.1
303.1951	12695.1
303.21085	17562.6
305.17453	72844.1
305.19028	9291.1
305.21036	5995.2
305.2265	8188.4
306.17764	33123.9
307.18973	21825.4
307.20544	11663.4
307.24094	3734.4
308.2103	4358.1
309.18484	12353.2
309.20554	7915.8
309.22119	18290.9
311.16364	5372.3
311.18387	5983.5
311.20035	36545.1
311.2363	10372.4
313.18005	22559.8
313.19553	6826.0
313.21533	31231.2
314.18268	8854.3
314.22034	4561.7
315.17764	4434.4
315.19394	17701.6
315.21118	7150.0
315.23203	9640.1
315.26743	5421.0
317.18967	8861.8
317.21042	23473.5
317.22604	6781.2
318.21475	7509.9
319.18961	25179.3
319.2059	13240.3
319.22427	19354.4
319.24283	4259.5
321.20456	5613.3
321.2211	23457.5
323.18423	8531.3
323.2005	12625.5
323.23639	18189.9
325.19727	5794.1
325.21521	17627.1
325.25232	14952.1
326.21991	4527.9
327.19443	14662.5
327.21152	6217.1
327.23068	22459.9
329.19189	8289.0
329.21063	32114.0
329.22757	6634.0
329.24664	6000.9
330.21475	5610.3
331.18973	42106.8
331.20697	4328.5
331.22638	12341.2
332.19189	4359.1
333.20514	10259.6
333.22308	16006.4
333.25745	6267.3
335.20209	6005.9
335.22061	10981.1
335.23801	18603.1
336.24136	4221.0
337.19937	10992.7
337.21677	17673.1
339.19534	5983.8
339.23068	22544.1
341.19235	5630.7
341.21103	10495.3
341.24652	34367.9
342.25104	4246.6
343.20798	4513.9
343.22693	9477.5
343.2626	35424.3
344.26804	7292.8
345.20505	8087.0
345.22171	11425.8
345.24094	5679.2
347.21844	19978.2
347.23749	11585.6
349.19888	30704.7
349.21695	7678.6
349.25262	7878.7
350.20322	4849.5
351.23178	14078.3
351.26703	6236.9
353.21106	10452.2
353.24719	17967.2
354.25076	4817.0
355.22467	16947.8
355.26215	6031.5
357.24216	10600.6
359.22083	9662.9
359.25656	34613.4
361.21628	6433.4
361.25208	10892.7
361.27356	12773.9
363.23138	10417.8
363.26859	8460.7
365.20993	5991.2
365.2482	7773.0
365.28271	4832.3
367.20996	9924.0
367.22885	7805.5
367.26215	9669.7
369.24194	15796.5
369.27911	4604.9
371.2384	4393.4
371.25775	10085.3
372.24146	4627.6
373.21634	5401.5
373.2363	9240.2
373.25522	6034.3
373.28973	5290.2
375.23233	7481.6
375.2504	6805.0
375.27118	5320.3
377.24857	6052.0
377.28598	5158.8
379.22607	4312.4
379.26276	18903.1
379.29932	7679.9
381.24042	17614.0
381.27875	7960.3
382.28192	3830.9
383.21927	6350.8
383.25693	9600.4
383.29419	4526.3
385.23508	4859.7
387.25201	6358.8
389.24677	10849.0
389.28467	7210.0
391.26279	11359.5
391.29846	6321.8
393.24295	4363.8
393.2782	14485.2
394.28293	4201.5
395.258	9033.0
395.29343	5185.3
397.23599	6801.4
397.27332	13765.2
399.25143	20967.4
401.22922	4490.5
403.26456	4612.7
403.29938	5177.2
405.27936	7247.9
407.2569	35399.4
407.29425	25782.0
408.2981	7031.8
409.27332	9269.3
409.30936	12375.2
411.28821	17766.5
415.26175	4145.9
419.29367	7573.3
420.29727	5475.4
421.27335	12088.0
423.2529	14737.5
423.2887	5443.8
425.26791	48976.9
425.30466	23234.6
426.27124	5052.0
426.3089	4757.7
427.28415	12662.7
429.29968	9060.8
431.29291	7392.2
433.27194	7582.5
433.31033	5380.4
435.28909	10245.3
437.30457	11825.9
439.284	11103.0
441.26312	11210.8
441.29706	4934.9
443.2789	33702.3
443.31561	9355.7
445.28983	4675.3
447.34747	5222.4
449.30551	8426.6
449.34003	7592.6
451.28955	4155.1
455.28	4728.5
457.29074	4514.1
459.27139	5894.6
459.32446	12938.1
461.28815	4681.3
461.30502	3865.9
463.28619	3852.5
463.32001	9050.3
471.28693	9234.4
473.30475	12587.9
475.31967	6727.9
476.27405	4645.1
477.33658	11883.4
479.31619	6642.5
483.32501	4912.8
485.33817	4471.8
487.31934	5692.4
489.29852	30241.4
490.30191	5374.2
491.31339	12504.3
493.33066	8011.7
495.34326	4532.0
497.32236	4055.5
503.35049	8924.5
505.33017	12208.3
507.31122	36549.9
507.34592	4753.4
508.3143	5347.3
509.32617	12810.8
511.34097	4451.9
517.33032	6912.6
521.3623	7063.6
522.3634	4101.4
523.34222	6234.7
525.32104	23886.6
525.35883	3975.8
526.32507	4622.0
527.33527	6787.6
531.34576	6037.6
533.36139	4923.4
543.33289	15299.1
543.38263	7373.1
549.35632	8672.0
554.3938	5105.0
557.36023	4601.8
561.39203	8071.0
566.39258	5107.5
571.37573	5833.7
583.414	5798.9
585.39178	5151.0
589.38763	8995.7
599.4104	6341.8
601.4248	5862.9
603.4455	4622.1
607.39771	7738.2
611.40735	7438.1
613.42291	4002.1
617.42133	5842.0
619.43512	13001.3
625.41205	4656.0
637.42303	5016.7
643.43445	5786.1
645.45343	4966.9
647.42944	15079.9
649.44385	8890.6
655.43317	10000.1
657.45038	4970.2
661.45758	5690.9
665.44287	4681.4
667.45471	11369.7
668.45905	4220.1
673.44366	7936.5
679.47241	13772.8
691.45715	5250.7
695.46863	5195.6
697.48242	8543.0
707.47113	5854.7
715.49182	11152.7
749.49591	6995.4
773.49103	4196.3
795.53516	6985.2
803.54498	4678.9
813.54559	16840.4
814.54718	8160.0
831.55688	33269.2
832.55511	10194.7
848.55072	4437.0
849.5647	73290.8
850.57117	18199.8
867.57581	136360.5
868.57874	34004.0
884.57642	9081.8
885.58551	119828.9
886.58942	40020.8
902.58441	4898.2
903.59595	81382.6
904.59985	29661.0
921.60657	28812.2
922.61133	9899.5
939.61487	10967.9
1047.64172	5679.4
1053.71765	3749.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050I
PEPMASS=1177.709246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 750.4402) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050I
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050I
SCANS=4415
ADDUCT=[M+H]+
EXACTMASS=1176.701946351714
FORMULA=N/A
SPLASH=splash10-0a4j-0941000000-c8db658e638bc4be2a53
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05966	3440.2
105.06985	119293.3
106.07314	3168.3
107.04915	19135.6
107.08549	136967.6
108.08882	6620.1
109.02843	2556.4
109.06478	99580.3
109.10115	67606.4
110.1046	2678.1
111.04399	16530.6
111.08036	64184.9
113.05962	12004.6
113.096	9954.7
115.05421	11720.3
115.07553	3654.8
117.06979	43467.4
119.04902	3336.7
119.08549	149460.1
120.08881	7917.0
121.06466	44679.8
121.1011	82661.8
123.0443	4407.8
123.08036	89481.4
123.11668	29664.6
124.08364	3172.8
125.05962	13494.1
125.09612	58948.4
126.09964	3259.6
127.07534	15221.2
127.11162	4622.6
128.06195	10401.4
129.05423	3681.4
129.06982	37134.5
129.0909	17798.5
131.08545	100236.5
132.08862	6416.0
133.06482	14018.5
133.1011	160972.8
134.10443	6485.8
135.08032	76338.3
135.1167	80406.1
136.1198	2692.9
137.05959	16864.9
137.09602	72501.4
137.13246	12309.0
139.07536	31866.6
139.11162	12202.0
141.05408	3065.1
141.06978	7979.0
141.09077	10836.3
142.07771	4214.8
143.06993	3884.3
143.08545	69344.4
143.10655	23489.9
144.08864	5849.3
145.06453	12213.4
145.10112	149281.5
145.10696	7446.4
146.10434	7594.5
147.08028	42024.4
147.11676	126656.0
148.12018	7916.2
149.09615	54278.2
149.13237	44829.2
151.07526	20759.4
151.11174	31527.1
153.09102	37915.4
153.12727	5382.3
155.07007	5160.4
155.08557	15937.9
155.10651	13743.9
157.08597	16360.4
157.1012	80389.1
158.10451	3329.2
159.08043	24511.1
159.11681	177749.6
160.12018	11109.3
161.09604	70443.9
161.13245	79648.5
162.099	3411.7
162.13527	5407.9
163.07529	18142.3
163.11165	67119.9
163.14813	19569.2
164.11507	3266.3
165.0699	3392.1
165.09099	30870.6
165.1275	28220.6
166.13046	5517.4
167.08508	4829.7
167.10645	23228.5
169.08572	6310.2
169.10117	48784.9
169.12213	8323.1
171.08055	4743.7
171.10179	15523.2
171.11676	87588.8
172.12016	5763.4
173.09595	29559.3
173.13239	86407.2
174.1357	5839.7
174.55791	2649.0
175.07541	4231.1
175.11169	59927.1
175.14815	41215.5
176.11504	7643.6
177.09097	24586.1
177.12729	63612.7
177.16359	9434.2
178.13087	3929.6
179.08508	4914.1
179.10663	38539.7
179.14288	18219.2
181.06378	3006.1
181.08577	9482.1
181.10103	25216.0
181.12207	14303.7
182.12556	2567.0
183.10204	13404.5
183.11673	58823.9
183.13776	4311.8
184.11963	5958.0
185.09584	14801.0
185.11821	4300.7
185.13237	83363.0
186.13583	7878.0
187.11156	55588.4
187.14806	61011.1
188.11479	3458.1
188.15109	3304.4
189.09079	11755.6
189.11191	5413.7
189.12724	59119.6
189.16356	24723.7
191.10649	27963.6
191.14278	21713.8
191.17929	4541.4
193.08595	4894.8
193.10124	9687.2
193.12228	37437.7
193.15878	5700.4
195.10152	10381.2
195.11647	37307.6
195.13805	9810.7
197.09599	7779.4
197.11806	14510.4
197.13231	62212.7
198.13518	4290.4
199.1115	25282.5
199.14798	45613.6
200.15256	2772.5
201.09044	5019.1
201.1272	55456.3
201.16374	29540.9
201.7141	2865.9
202.13104	3650.3
203.10637	10440.9
203.13336	4257.1
203.14308	60861.8
203.17949	6159.3
205.12221	62486.9
205.15866	14332.7
207.10164	14892.5
207.11671	8873.7
207.13783	37031.8
209.09604	5512.7
209.11713	16137.1
209.13234	38945.3
209.15265	4440.9
211.11159	16951.5
211.13281	12648.3
211.14796	42082.4
213.12743	36392.0
213.1637	36337.1
214.16747	3584.2
215.10684	5799.7
215.14304	43649.6
215.17935	14662.1
217.12207	18587.0
217.15865	23003.8
219.11667	8439.0
219.138	46107.5
219.1745	5448.6
220.14133	4350.2
221.11726	8785.1
221.13214	16152.2
221.15352	28336.3
223.09691	4700.4
223.13298	36931.6
223.14809	29215.9
223.16902	4219.1
225.11243	6045.4
225.12738	13336.5
225.14807	7084.3
225.16382	45423.1
227.14297	33046.6
227.17967	26655.7
229.12202	13171.4
229.15855	29512.6
229.19519	7633.2
231.13783	51206.4
231.17441	12525.9
232.14265	3135.0
233.11757	4181.4
233.13243	11761.4
233.15346	35431.8
235.1118	4275.8
235.1333	13803.0
235.14783	27215.8
235.16875	4182.7
237.1273	6608.7
237.1488	25943.4
237.16309	24280.9
238.16814	3860.4
239.12755	3178.4
239.14299	14451.5
239.16753	3867.7
239.1792	26137.9
241.12158	3879.4
241.14609	4093.4
241.15846	30996.0
241.19508	10719.5
243.13794	10529.7
243.17424	31801.8
243.21071	4705.6
244.17833	3294.1
245.1174	3224.4
245.13202	3884.9
245.15332	17780.9
245.18954	7672.9
247.13283	27450.1
247.1479	9169.5
247.16905	12085.0
247.60091	2877.6
248.15565	3213.0
249.14848	42250.3
249.16345	17736.4
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250.16797	4437.2
251.12975	5306.7
251.1429	10880.7
251.16441	9307.8
251.17946	20519.0
253.14357	7920.5
253.15843	31655.2
253.19514	16294.2
255.1373	6189.8
255.16165	5436.2
255.17386	24385.4
255.21077	12029.5
256.21359	3041.8
257.15375	16760.9
257.19003	9421.9
259.13293	3646.6
259.14789	4474.7
259.16959	17656.3
259.2059	5486.3
261.14871	4690.1
261.16382	13970.6
261.18457	27161.0
262.16818	3274.6
263.14304	4241.4
263.16541	5751.7
263.17929	18056.5
263.20068	5046.7
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265.19501	16038.5
267.13788	3871.5
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267.17459	11044.2
267.21082	9419.3
269.15323	7716.3
269.18967	20957.6
269.22607	4360.6
271.16913	32942.3
271.20596	10021.8
273.14862	6506.1
273.16394	8692.8
273.18436	17991.1
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275.17935	15907.5
275.20078	4863.9
277.15903	5227.8
277.17975	11702.8
277.19507	13447.7
279.15955	4605.2
279.17422	11632.3
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289.17963	40497.9
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291.17404	6675.8
291.19553	4889.3
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319.22729	7730.4
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337.21616	9511.8
337.25244	3409.6
339.19501	3949.4
339.23187	10370.4
341.22748	5428.3
341.24698	7281.8
343.22589	5125.2
343.26154	3777.5
345.24213	9126.7
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347.25693	5828.4
349.20004	11715.7
349.21796	6145.0
349.25253	3968.3
351.23224	7918.4
351.26874	5145.9
353.21085	4680.0
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355.20673	3647.7
355.22644	10292.9
357.24219	8282.4
359.22113	4757.0
359.25665	4535.5
361.21616	4247.1
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365.24695	9298.7
367.228	4553.5
367.26224	5122.9
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373.23621	6362.1
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375.26889	6166.7
379.26315	13129.2
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383.25726	4298.3
385.23584	4796.9
385.27496	3277.3
389.24786	6948.2
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393.2413	7991.8
393.27786	16466.5
395.25775	6847.3
395.2951	5551.1
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399.25262	7199.8
403.263	3678.0
405.24405	3811.0
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407.259	14623.9
407.29388	3501.6
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411.25333	9856.0
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412.2923	3421.5
413.30432	4248.6
415.28601	7538.9
417.27917	4692.6
419.26361	4038.1
419.2934	7176.8
420.44843	3390.7
421.27362	6995.6
425.26785	26188.5
426.27069	3986.2
427.28381	3677.3
429.26248	5148.4
429.30038	6068.9
433.31033	3663.7
437.27011	5314.5
437.30441	6741.1
439.28391	8539.9
441.26309	3839.5
443.27951	9855.1
447.29337	3997.9
447.34811	7947.0
449.30368	4592.6
451.28363	3845.5
455.29401	6373.6
457.29532	4743.0
459.32632	4152.4
463.32281	4398.6
471.28979	5877.6
471.32556	3619.5
473.30515	5740.1
473.33954	4224.7
475.28259	5484.9
475.31763	4222.6
477.30014	3365.6
477.33698	6873.5
487.32172	3907.2
489.29926	12780.3
489.33533	5518.8
491.31607	10044.8
493.29422	6014.2
493.33087	3188.6
495.31128	5052.0
505.32999	3411.2
507.30981	15689.9
507.34503	5782.6
509.3251	5301.1
511.30511	4285.6
523.37878	4003.1
525.31964	18841.7
526.32361	3862.1
527.3396	3063.9
529.36511	5410.3
535.34167	6002.4
543.33716	3885.2
547.37769	7039.3
553.39227	3715.5
561.3465	3702.1
569.38788	3119.8
575.37335	5438.9
587.40875	4405.2
593.39221	3854.4
597.39148	4747.5
615.40082	3866.7
633.4151	6831.4
639.43835	4423.5
653.43939	5540.4
654.44379	3318.4
665.45691	5649.8
675.46143	4655.0
679.46906	3971.9
683.46838	5870.0
695.46014	3735.8
697.48486	4958.9
701.47809	6437.3
735.48114	3996.2
743.49036	3710.6
759.48224	3581.7
771.52222	4724.1
773.50726	4275.8
781.51715	5664.7
799.52716	12119.9
800.5318	3962.6
807.5426	4101.7
817.53864	21985.6
818.54156	9551.9
835.5506	42288.4
836.5542	18571.3
853.56073	83004.5
854.56238	30041.5
865.43378	4043.4
871.5708	72344.8
872.57495	29030.5
889.58276	58111.6
890.58588	21776.4
907.59137	18506.2
908.59161	8235.5
925.59967	6535.4
1125.53247	3449.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050J
PEPMASS=1178.120324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 750.8513) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050J
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050J
SCANS=4416
ADDUCT=[M+H]+
EXACTMASS=1177.113024141196
FORMULA=N/A
SPLASH=splash10-03di-0963180100-b1972ce29d700338fb0a
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.04909	6034.5
107.08544	18895.9
109.06475	5654.3
109.1012	19718.0
111.04406	2751.1
113.02323	6354.4
113.0597	6137.6
115.03906	2939.3
115.05431	6212.8
117.06979	24094.4
119.04896	3069.5
119.0855	19112.1
121.02853	2403.8
121.06458	7800.4
121.10105	13465.8
123.04401	23971.8
123.08029	5966.7
123.11681	11520.7
125.05981	3054.5
127.0386	3104.3
128.06189	3414.0
129.06972	22124.4
131.08543	20378.8
133.06447	4468.8
133.10129	11599.0
135.04343	2690.6
135.11673	11669.6
137.05968	6854.0
139.03886	68298.2
141.05457	21348.1
141.06967	9785.6
143.08548	13786.4
145.06464	5590.1
145.10118	10956.6
146.0811	38046.4
147.04401	3802.6
147.0802	8804.6
147.11678	14896.3
149.05971	9534.7
149.13235	13249.1
153.05463	3607.6
155.07014	9337.8
155.08562	17551.2
157.06462	2713.1
157.10109	15342.9
158.10486	3103.9
159.06526	4297.9
159.08066	3741.3
159.1167	10098.6
161.05984	4825.2
161.13249	18750.2
163.075	12783.4
163.14775	4747.2
165.0545	21388.6
165.06999	4529.7
165.09105	11205.4
167.07021	32700.8
167.08536	15082.5
168.07339	3853.4
169.101	13676.4
171.08029	5682.7
171.11671	11927.1
173.09581	4583.1
173.13246	10430.3
175.07503	5550.7
175.14809	14286.1
177.05472	2766.7
179.08539	8684.8
181.08571	7604.0
181.10097	16035.2
182.10396	3227.6
183.06525	19318.1
183.08044	6215.6
183.1017	4647.1
183.11699	4990.7
184.11993	2407.4
185.08061	13114.0
185.09579	4869.3
185.13246	6156.4
187.14809	9283.7
189.09071	4019.8
189.16414	3186.9
191.07024	8074.2
191.08508	4088.4
191.14354	4166.5
193.08626	3771.7
193.10097	8955.1
195.11671	8513.5
197.09604	4360.1
197.13205	4479.0
199.07501	5918.4
199.1113	15184.2
199.14784	7754.9
201.091	7480.8
201.16327	15268.8
203.14268	2492.1
205.08562	6993.6
205.10117	4744.5
207.10143	6143.2
207.11655	11401.3
209.08073	10371.1
209.13243	7551.8
211.07469	3710.9
211.11177	3201.4
211.14804	2750.8
213.12737	3921.9
213.16365	8367.7
215.10692	5159.8
215.17921	3912.6
217.08604	4280.5
217.10133	2617.0
219.11691	5456.2
221.08072	2359.7
221.09558	3376.6
221.13275	5497.0
223.09644	4292.1
223.11136	3375.3
223.14714	5529.6
225.07565	3532.6
225.12733	3477.2
225.16377	16602.0
227.10689	3942.5
227.17964	13379.1
228.18391	3179.0
229.08553	3084.4
229.1221	4244.7
231.10136	3023.8
233.0807	18097.0
233.09604	2803.4
233.13268	5784.1
235.09628	26531.7
236.09982	4708.3
237.09087	3527.0
237.16328	4335.6
239.10629	5353.7
239.1795	7486.3
241.12231	11411.8
241.15895	4150.0
241.1949	14617.7
242.12572	3234.6
242.2007	2955.6
243.10114	5821.6
245.13219	6063.7
247.11177	6305.2
247.14743	3382.0
249.1124	5718.7
249.12634	4731.8
249.16368	4949.2
251.09125	15764.1
251.10577	5939.1
251.14392	4144.8
251.17967	15810.0
252.18405	3249.1
253.10706	23997.7
253.12067	3840.5
253.15854	2978.3
253.19516	7560.3
255.10069	3367.3
257.08029	7466.4
257.11832	3246.6
259.09653	8943.5
259.14874	5227.2
261.11206	5524.6
261.12601	2897.4
263.14294	5315.2
265.12244	7557.7
267.13821	7198.8
267.17365	6122.0
269.10251	4882.2
269.11661	4598.5
269.18988	47692.8
270.19324	9308.9
271.20526	3227.4
273.16293	3404.2
275.09134	15111.4
275.10425	2852.7
275.12729	3467.5
275.17944	6792.6
277.12201	4663.1
277.19547	7858.2
279.12265	3950.9
279.13815	3548.2
283.13354	2642.7
287.12772	5887.5
289.12265	3211.6
289.19449	4714.5
291.13748	8171.8
291.21014	5727.6
293.10172	4176.3
293.15234	2890.6
293.18961	12260.7
294.19437	5504.4
295.13284	5028.9
295.16757	3111.3
295.20538	2773.2
297.11215	3010.6
301.19519	3066.8
305.10199	10071.9
307.13293	3532.8
309.14935	9301.7
309.18448	5986.6
309.22208	2956.9
311.11136	5872.7
311.20071	36751.3
312.20404	7878.3
313.14185	2677.7
315.21011	4028.2
317.15268	3959.9
317.19135	3662.0
319.20551	11047.5
321.09579	3722.1
321.18454	17567.7
323.11099	3366.3
325.14383	2812.1
327.14023	4390.9
327.15881	12550.4
327.19427	2982.0
329.21155	4153.0
333.11227	4890.7
333.22147	4763.3
335.20041	7198.6
335.23697	6147.6
337.2164	5606.6
339.16116	2632.0
339.19498	10419.8
345.18469	5259.8
347.2005	7035.1
353.15494	2760.3
353.24792	3130.5
359.20111	3288.1
361.1434	2914.6
361.21542	14533.9
363.15903	5684.0
363.19562	7943.7
365.13739	3219.3
365.1749	4343.8
369.22153	5250.9
379.22684	41607.9
380.23022	13497.7
381.23975	3114.9
397.21228	5822.5
397.23721	74308.5
398.24026	13522.1
401.15955	3988.8
403.17569	2668.5
403.22659	5021.3
409.23581	2674.2
415.22626	5235.1
417.17188	3437.7
421.23676	9862.6
422.24002	3884.7
435.25229	8788.3
439.18982	2970.4
439.24756	9037.7
457.27432	5078.2
463.26294	5656.7
475.21054	3921.9
475.28314	3103.7
476.21317	4300.4
477.26163	4978.7
481.27231	9766.6
482.27686	3618.6
483.28943	5232.1
491.20575	3223.9
491.25797	4694.1
493.22021	6907.6
493.29419	6784.6
499.28372	7050.5
501.26596	3637.5
501.29977	14301.2
502.3038	4722.1
507.25238	5712.0
509.21579	3062.0
509.26526	12559.3
510.27151	7256.2
511.23065	6626.4
517.2926	6028.3
519.27448	3152.4
519.31104	8292.2
520.3125	5185.2
525.26367	11803.2
527.27875	31846.9
528.28156	8155.4
535.30389	3870.3
537.3219	5970.9
543.27338	31138.4
544.27643	11228.8
545.28931	70384.9
546.29327	22645.8
547.30072	5078.1
561.28406	58997.8
562.28772	16138.8
563.30005	129417.9
564.30396	45014.6
565.30658	6817.5
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580.29791	35041.3
581.3103	118426.9
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597.30621	30943.4
598.30945	8931.0
599.32007	43924.8
600.32465	11638.0
615.31635	20169.3
616.31775	11136.4
617.32867	6671.6
618.33282	5583.8
633.32434	7745.8
742.37659	3572.9
744.39343	9569.1
762.40515	64967.6
763.40985	26220.0
764.4129	6031.4
778.40228	4985.0
1084.83008	3936.3
1561.45947	4413.5
1635.01892	3987.8
2241.98145	3654.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050K
PEPMASS=1179.105927
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 751.8369) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050K
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050K
SCANS=4417
ADDUCT=[M+H]+
EXACTMASS=1178.098626568475
FORMULA=N/A
SPLASH=splash10-02ea-0984270000-abfbd165be5df86c0c8c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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104.07036	5446.6
104.92343	4399.8
105.03343	3965.2
105.06629	7207.5
105.06979	141574.0
106.03635	4280.5
106.07307	13078.0
107.04901	48780.5
107.08208	5663.2
107.0854	79771.2
108.05215	3699.2
108.08883	5922.6
109.02819	8826.2
109.06464	46709.9
109.09756	5837.7
109.1011	110030.3
110.10449	7312.5
111.04405	19155.2
111.08018	15701.8
113.02315	25779.6
113.05959	43025.5
115.03864	4228.7
115.05407	18323.4
117.06974	132130.2
118.07307	14773.5
119.04901	11632.3
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481.2731	19914.6
483.2514	8207.4
485.26926	11185.1
486.27228	4472.1
487.25018	4349.3
487.28226	22814.5
488.28699	9651.7
489.2395	17171.4
489.29523	4591.6
491.20633	33445.1
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492.2095	13517.5
492.28214	13798.3
493.22025	14657.2
495.25397	35945.6
496.25436	12042.2
497.26752	53475.9
498.2717	15453.1
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505.29456	31221.8
506.29672	8234.7
507.25223	69022.6
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510.22034	12132.2
510.29132	5862.8
511.23126	13840.0
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515.27875	37316.9
516.28149	13179.5
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528.22998	6971.8
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535.30481	44071.4
536.30859	15290.7
543.27356	354770.8
544.27679	122475.5
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546.29242	15895.9
549.28412	307937.6
550.28723	95449.3
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553.31195	4259.7
561.28418	663291.4
562.2876	235152.0
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564.30231	32141.6
567.2948	262876.4
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580.2981	364504.1
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585.3053	84862.0
586.30847	33575.2
587.31104	7440.8
597.30536	335961.2
598.30847	110988.4
599.31519	31770.2
600.32367	8192.5
603.31616	19661.6
604.3205	6849.5
615.31592	232590.5
616.31946	69713.1
617.32294	10856.3
633.32678	55962.9
634.32977	15832.2
635.33649	5347.6
713.37115	5038.6
730.37708	15406.8
731.38306	6993.3
742.37561	10114.2
748.38916	144900.5
749.39362	55968.4
750.39667	14351.7
760.39026	8237.2
762.40375	12926.2
763.40729	10614.9
764.41333	6407.2
778.39771	8358.3
779.39783	6147.5
979.90918	4089.9
1521.44409	4416.1
1904.64502	5034.6
2098.34521	4637.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050L
PEPMASS=1187.111935
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 759.8429) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050L
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050L
SCANS=4418
ADDUCT=[M+H]+
EXACTMASS=1186.104634781895
FORMULA=N/A
SPLASH=splash10-01ot-0954160100-733567789f712c29c983
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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103.49115	2498.0
104.07043	4160.2
105.06983	52145.1
106.07294	2938.5
107.04905	17634.1
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109.06474	5909.7
109.10113	26916.8
111.04406	5569.2
111.08057	2953.3
113.02312	14605.8
113.0596	6209.6
115.03844	3362.3
115.05425	7978.8
116.11036	2748.7
117.06975	65065.1
118.07309	7113.7
119.08539	35202.4
121.06487	13371.6
121.10108	16310.5
122.10432	2981.7
123.04395	16539.6
123.08035	6618.3
123.11666	21228.4
124.03175	2752.8
125.05966	6636.7
128.06194	10120.5
128.0705	9240.6
129.05441	4695.7
129.06969	59278.1
130.0732	5617.8
131.04926	3730.4
131.08542	56803.4
132.08852	4153.4
133.06458	10474.4
133.1012	16096.0
135.08034	3747.7
135.11673	10038.2
136.12038	3092.5
137.05949	11677.4
139.03885	182716.3
139.07539	6660.7
140.04221	12442.2
141.0545	28501.3
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143.0854	36282.9
144.08871	3742.7
145.06448	15083.2
145.1011	26456.4
146.08109	96350.8
146.10406	2823.0
147.0435	3232.5
147.07986	24758.5
147.08542	3530.4
147.11667	19606.9
149.05939	20300.2
149.13243	18607.8
151.07521	4743.7
153.05441	3240.1
153.06976	6586.2
155.07047	14573.4
155.08553	38497.5
156.08882	3480.1
157.06459	7778.0
157.10126	23345.5
159.08006	7512.6
159.1167	11693.2
160.12035	3184.5
161.05931	3943.3
161.09579	5317.5
161.13246	23274.8
162.13589	3800.2
163.07538	17361.1
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163.14798	9334.2
164.09174	10786.4
165.05457	34086.8
165.06946	3314.2
165.091	31846.5
167.07019	70882.4
167.08563	24444.8
168.07365	5407.1
169.10112	27396.0
170.10437	5052.8
171.08029	8551.8
171.11703	21838.3
173.05977	3637.5
173.09596	6380.9
173.13255	19340.5
175.07524	8096.1
175.14796	21825.0
176.15125	3453.4
177.0545	8102.5
177.09048	3988.6
179.08533	17300.2
180.08867	3569.9
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182.10428	4975.4
183.06514	30841.0
183.08026	7802.4
183.10159	12426.4
183.11656	24245.8
185.05981	4775.5
185.08075	20259.5
185.09604	6635.2
185.13228	8413.3
187.07521	5653.5
187.11159	3691.4
187.14783	16731.8
189.09091	10007.1
189.16383	5155.5
191.07005	17076.9
191.08524	9178.4
191.10652	4137.6
191.14302	3528.8
193.08583	5408.8
193.10114	16185.7
195.08028	5628.8
195.11659	26650.0
197.09584	10840.9
197.13246	14499.6
199.07529	6772.7
199.0972	2988.0
199.11163	10363.6
199.14789	15078.5
201.0912	14464.4
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202.16682	3791.0
203.10652	5029.8
205.08614	6531.1
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207.08032	3181.5
207.10138	9500.4
207.11674	28695.5
209.0809	25544.8
209.0961	7473.4
209.13225	17924.1
211.07489	5231.1
211.1114	6541.4
211.14815	10057.5
213.09064	10251.2
213.12709	3015.1
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215.10663	7173.7
217.08571	8450.8
217.10135	4786.0
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219.11668	18760.7
221.09601	3931.5
221.13249	15469.2
223.07512	4299.2
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223.14806	6868.9
225.09084	8884.7
225.12724	10045.1
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227.09161	3210.4
227.10619	10341.6
227.17877	10655.0
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233.11571	3332.4
233.1321	14405.5
234.1355	3524.4
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235.11044	7387.6
235.14769	16523.2
236.09962	11804.4
237.09065	6514.0
237.11174	3168.6
237.12764	6498.5
237.16447	3759.9
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241.12228	15507.8
241.19519	19091.9
243.1015	5612.3
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245.13235	10929.9
247.1105	3720.5
247.14801	9881.0
249.09079	4712.0
249.1124	7038.3
249.12723	14738.2
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251.09094	3294.4
251.10629	11423.5
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252.18259	3025.9
253.10693	53043.0
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254.10979	9407.7
255.13763	3965.0
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259.11078	4492.4
259.1344	3887.9
259.14746	14034.2
261.11197	11083.2
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261.16376	10719.1
263.10651	3958.1
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263.17923	3461.7
265.12204	13954.8
265.15845	7299.3
265.19553	4882.4
267.117	4400.3
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271.09665	4222.2
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273.11182	5910.6
273.16336	3994.5
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276.18298	5891.0
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277.12253	8413.7
277.15799	5761.9
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278.12665	4102.9
279.10248	4085.4
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281.11746	4746.6
281.15225	4788.5
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287.12772	9850.1
287.1785	4958.4
288.13086	3644.3
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289.14331	3560.4
289.19431	4152.5
291.13745	14933.5
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301.19598	5215.4
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303.1221	4117.4
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580.27563	23694.5
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615.29498	68710.8
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633.30585	22900.6
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698.38647	4568.5
700.40356	5820.1
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762.4054	93914.7
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1435.75684	3658.3
1440.42957	3334.5
1635.06714	4101.5
1731.48364	3953.1
2295.01318	3720.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050M
PEPMASS=1191.724352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 764.4554) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050M
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050M
SCANS=4419
ADDUCT=[M+H]+
EXACTMASS=1190.717052240649
FORMULA=N/A
SPLASH=splash10-0a4j-0941000000-e66c40ae2f64f1bd3b21
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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139.0753	316056.9
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143.08556	844086.4
143.10664	530453.4
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673.44537	55461.5
677.45422	23455.9
679.46991	48917.2
689.47485	29863.4
691.4563	57603.6
695.46436	21217.2
697.48364	76024.1
715.49164	48586.2
731.48767	44023.9
733.5097	26167.3
749.49707	44094.7
763.52795	18217.5
773.49677	35984.8
777.52002	15595.0
785.5379	57318.4
791.5083	44062.3
795.5304	44867.5
803.54968	31330.7
804.54926	18594.9
809.52808	30763.3
813.54718	112044.6
814.54407	36846.5
821.56512	24468.7
831.55438	264122.2
832.55682	63269.7
841.56256	31675.1
849.56628	529825.7
849.64795	32119.1
850.56897	172116.8
867.57629	857369.9
868.58087	262463.0
885.58685	942017.8
886.59088	337105.2
903.5979	641488.0
904.60144	184510.5
921.60907	254861.8
922.60883	95152.8
939.62256	106909.7
940.62109	33015.0
978.70581	16611.1
1011.62048	25577.3
1065.64771	27606.9
1083.66077	25912.4
1154.42444	16222.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050N
PEPMASS=1191.723902
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 764.4549) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050N
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050N
SCANS=4420
ADDUCT=[M+H]+
EXACTMASS=1190.71660176912
FORMULA=N/A
SPLASH=splash10-0a4j-0952000000-acb2a383021ac1c11465
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.06985	56087.3
107.04905	16992.3
107.08548	137231.5
108.08873	7107.3
109.06477	97543.7
109.10115	62555.9
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111.08039	44603.4
113.05965	11435.9
113.09601	13090.1
115.05402	4451.9
115.07533	5223.7
117.06989	17330.7
119.08548	96340.5
121.06474	36294.4
121.10114	70144.7
122.06776	3010.3
122.10433	5147.7
123.04393	7917.0
123.08035	108761.8
123.11668	26591.8
124.08363	4630.2
125.05959	17392.4
125.09604	95105.3
127.07527	55905.7
127.11161	3378.7
128.06197	4153.9
129.06969	9324.1
129.09093	10439.6
131.08549	38900.1
133.06487	15403.8
133.10107	106019.2
135.04379	6095.7
135.08037	64994.9
135.11179	5613.6
135.11673	87093.4
136.08405	3451.2
136.12024	3477.6
137.05969	14776.6
137.09128	5100.8
137.09604	49475.0
137.13235	16330.6
137.17041	2610.0
139.07526	23086.9
139.11165	10978.7
141.09082	10543.7
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143.07051	4150.0
143.08554	29638.4
143.1069	14636.5
144.08852	3394.8
145.06471	4329.6
145.10114	95563.2
147.08031	29953.2
147.11674	100393.5
148.11993	5597.8
149.05972	4125.3
149.09608	39112.2
149.13251	36354.2
150.13591	4153.5
151.07532	38504.1
151.11176	31330.5
153.09097	43562.5
153.12733	7177.4
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155.08551	15457.6
155.10672	17822.7
156.49365	2750.0
157.10117	55054.4
159.08063	14403.5
159.11684	116725.0
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161.09613	56934.6
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162.13631	2991.9
163.07545	20276.1
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163.14804	22160.3
164.11533	4208.5
165.09111	21539.3
165.12741	48770.3
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167.14325	3317.6
169.08586	12404.9
169.10107	24311.9
169.12228	11334.1
171.08037	5185.8
171.10139	6460.6
171.11679	60308.2
173.09602	23722.2
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173.13248	66032.5
175.11171	48589.8
175.14804	38983.5
176.15144	2766.2
177.09087	12030.7
177.1273	48311.7
177.16348	4140.7
179.08543	3586.8
179.1067	38268.1
179.14301	15105.4
181.08603	16350.6
181.10081	4434.3
181.12213	31704.2
183.10144	24606.4
183.11676	35269.1
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184.8125	2482.9
185.09593	8749.8
185.13249	62722.0
187.11168	30716.3
187.14795	63338.7
188.15164	4920.5
189.09097	14629.7
189.1272	55424.9
189.16357	40810.1
191.10652	28259.4
191.14285	16046.1
192.10956	4282.6
193.10065	4649.2
193.12216	50657.4
193.15837	4959.7
195.10201	13244.2
195.11681	25047.9
195.13771	23029.8
197.09602	3997.6
197.11742	19826.1
197.13234	45907.8
199.11137	20364.1
199.1481	49214.8
201.12726	37512.8
201.16374	35551.7
203.10645	10843.7
203.14276	41497.7
203.17931	9499.9
205.08583	4866.6
205.11267	5006.2
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205.15868	22519.7
206.12508	3789.0
207.10127	24109.9
207.1171	7883.0
207.13805	33041.3
207.17424	13405.5
208.14122	4491.5
209.11734	20452.7
209.13245	20295.8
211.11163	10120.8
211.13335	20953.5
211.14812	32794.8
212.15138	4316.5
213.12735	30227.4
213.16368	30498.5
214.16676	4971.8
215.10648	6841.1
215.14301	39923.4
215.17915	16249.4
216.82245	2684.0
217.12218	15494.6
217.15855	19101.3
217.19505	4101.3
219.138	70647.7
219.17375	5485.3
220.14185	3486.1
221.1176	6879.5
221.13234	10523.1
221.15379	29009.0
223.13278	45878.8
223.14796	26430.9
223.16978	5292.3
225.11195	13520.8
225.12727	10188.1
225.14821	16352.3
225.16364	32700.8
227.12801	4813.8
227.14334	16641.4
227.17957	26865.0
229.12247	17053.6
229.15878	23822.3
229.19505	9587.8
231.13788	45532.6
231.17444	9712.8
232.14177	3293.8
233.13278	5386.8
233.15369	50818.9
234.15724	4129.4
235.1331	17743.0
235.14801	12028.1
235.16864	7513.8
237.12727	7497.1
237.14844	51453.7
237.1636	18543.7
238.1526	4668.7
239.12799	2907.9
239.14297	11702.7
239.16481	3580.6
239.17953	14571.4
241.14348	10346.5
241.15866	17491.7
241.19415	14799.9
243.13814	8950.8
243.17426	33490.5
245.15369	16211.6
245.18987	5893.8
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247.20531	3924.3
248.13661	5314.3
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249.18477	6913.3
250.15169	8655.9
250.16737	3067.9
251.14301	6266.9
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253.14381	3890.3
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255.174	29861.8
255.21088	26492.1
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257.15369	9396.8
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257.2261	3698.7
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261.14941	6187.2
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263.16434	12015.0
263.17865	6003.2
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273.22089	15152.1
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281.22656	4109.8
283.15463	5321.0
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285.18445	11626.4
285.22003	6422.7
287.16428	18259.3
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291.19522	14098.3
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517.33044	4254.5
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553.05731	3392.9
561.34412	8341.1
561.3938	8791.1
567.36987	7384.7
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589.38812	7641.3
597.36499	12616.4
609.41736	3518.6
611.40533	4752.4
625.40973	4150.6
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635.4306	3613.8
637.42603	3889.4
647.42792	3879.2
655.43152	4585.1
673.44495	9601.5
691.45734	17637.3
692.4563	6234.3
697.47052	4313.1
709.46613	13655.5
710.46667	4548.4
728.54266	3236.2
813.5423	5532.1
831.5542	6813.9
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850.56561	4410.7
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885.58606	13654.2
886.58777	8607.1
903.60223	13577.7
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1068.1864	3658.3
1071.17871	4397.8
1118.36487	3842.1
1158.28284	3410.2
1192.75647	4251.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050O
PEPMASS=1200.231691
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 772.9627; sirius atomic difference: 57C, 120H, -2O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050O
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050O
SCANS=4421
ADDUCT=[M+H]+
EXACTMASS=1199.224391123728
FORMULA=N/A
SPLASH=splash10-0aor-0951000010-57f4d912760ca780d15f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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125.09164	6179.5
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141.09091	18030.7
142.07751	8581.3
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144.0934	5020.6
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145.10109	155580.9
146.10425	11705.3
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147.11668	130993.3
148.08382	4059.8
148.1201	8296.8
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150.09915	6300.0
150.1358	11060.9
151.07533	31171.9
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152.11487	4378.8
153.06964	5696.9
153.09091	47933.4
153.12708	10265.7
154.09413	5980.3
155.08531	22923.3
155.10651	24239.7
157.08632	6289.4
157.09496	5926.7
157.10112	80117.2
158.10432	10210.0
159.08043	16519.1
159.11674	225315.6
160.11986	19213.9
161.09596	69443.8
161.13239	130431.1
162.09959	9340.5
162.13588	11011.0
163.07529	19111.5
163.11168	73483.9
163.14774	21212.2
164.11508	5903.4
165.09094	33966.2
165.1273	50933.0
166.09439	4837.5
167.10651	29510.6
167.14285	4423.1
168.09341	4167.1
169.08549	5537.0
169.10106	44221.0
169.12239	9821.9
170.10429	9205.7
171.08009	6698.3
171.10147	22774.6
171.11671	95948.7
171.12419	4650.1
172.11998	9454.3
173.09608	28098.0
173.1324	91629.9
174.1358	12242.4
175.07587	3870.3
175.11162	68378.4
175.14798	49641.2
175.6734	3214.0
176.11488	9490.3
176.15141	8635.5
177.09077	21202.6
177.12723	83207.9
177.1637	12563.0
178.13037	3846.1
179.10663	37737.8
179.1429	25636.7
181.08578	9403.8
181.10083	17514.5
181.12213	20328.2
183.10168	22862.7
183.11671	72603.8
183.13707	3705.3
184.11963	7083.3
185.09586	13773.8
185.13228	106793.4
186.13562	11370.0
187.07474	3889.4
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199.14793	67334.8
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217.15883	21460.8
219.11684	5702.2
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223.13304	27965.9
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224.15143	7153.5
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283.20529	25667.6
284.20871	6149.3
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287.20056	8898.6
289.17981	102831.4
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293.21115	3618.8
293.22626	8965.2
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295.16898	8620.8
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295.24161	4490.4
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297.22076	9107.3
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309.20566	7399.9
309.22131	11081.8
310.22388	3679.5
311.1842	5545.5
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313.17902	20632.3
313.21576	22899.9
313.25266	5417.0
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314.21997	4090.8
315.19501	10262.9
315.21136	5083.4
315.23148	8278.9
317.19159	6913.1
317.21033	16848.3
317.22635	5898.1
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319.18906	23755.1
319.20609	8495.1
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321.18454	6736.2
321.20416	6522.8
321.22116	12189.3
323.18362	5950.3
323.2012	4056.9
323.23666	16094.3
325.21579	10228.3
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327.19482	8864.8
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329.19083	5483.6
329.20978	29084.2
329.22754	5968.4
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333.20404	6842.0
333.22232	6613.3
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335.22015	7060.6
335.23679	9063.4
337.20016	8432.3
337.21637	13542.1
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341.21021	7868.8
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355.26215	4950.9
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361.21683	4695.6
361.25235	9583.8
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408.26025	3609.7
408.29712	5025.4
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415.28516	3724.2
417.26172	6625.5
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421.27313	11879.9
423.25235	10851.3
423.28842	6669.5
425.26822	56870.1
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426.27286	17343.5
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428.3251	3844.6
429.29837	14902.0
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435.3248	4557.3
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443.27859	28028.4
443.31659	10987.9
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449.30634	5660.8
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457.29419	11516.8
459.2742	7721.4
459.32495	5113.5
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463.32108	3822.8
467.3143	6302.4
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473.30258	9747.2
475.31747	10234.9
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479.31424	6244.4
484.64285	3446.7
487.31857	4132.0
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490.30322	9778.6
491.31491	12769.6
492.31912	4971.7
493.32764	10566.7
495.34698	5621.0
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505.33038	5302.4
507.31049	36431.4
508.31467	7214.7
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510.33081	4560.9
511.34198	11765.9
519.34613	6419.9
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523.34137	4411.4
525.32025	24539.2
526.32379	9965.3
527.3399	8851.5
535.34076	4415.0
535.37732	3704.4
537.3949	4698.2
541.35315	6664.9
543.33093	24703.9
543.37476	6452.1
544.33252	7122.4
549.35742	5112.6
553.3902	4462.6
555.40149	11549.4
557.34698	6291.1
561.34692	5656.9
561.39221	9938.5
567.40558	7345.1
571.37726	4392.1
575.36792	3596.3
577.38824	5775.8
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585.41864	4280.7
595.40045	4605.1
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599.40698	9795.5
600.41003	4173.9
601.42316	6251.9
603.39996	4637.8
607.3985	9031.1
609.41742	6808.2
617.41937	10976.1
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620.43646	7145.5
625.41498	6325.0
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639.4422	4803.2
647.42908	12737.9
648.43164	7169.1
649.44373	10788.6
650.45557	4450.1
655.43005	4288.9
657.44843	3950.5
661.45868	5245.7
665.44141	7659.9
666.4455	5884.3
667.4599	19598.1
668.45886	7543.3
673.44263	5141.7
674.44781	6260.6
679.47333	10472.6
680.47247	6306.8
681.47986	4761.3
685.45111	3847.7
691.45551	6472.6
697.48022	10684.3
698.48816	6625.5
701.48004	3587.5
709.46906	4930.8
710.46625	3864.6
713.4801	4880.3
715.49176	8596.3
716.49475	5952.4
717.46906	5352.2
731.48871	16278.4
732.49323	8479.9
733.50104	11579.7
735.48553	4146.9
749.4978	16826.9
750.50214	5028.8
757.49811	5190.4
759.51935	5605.4
777.52838	4074.8
785.53284	5988.9
795.52728	6159.1
802.54071	4226.1
803.54565	5326.8
804.55273	4811.7
809.52429	4403.1
813.54803	16450.0
814.54828	9302.8
821.55518	9549.5
831.55682	33219.9
832.55945	22414.7
839.56921	7371.2
841.56042	6254.0
849.56573	99756.6
850.56836	53875.1
851.5722	9287.6
857.57141	5879.1
867.49017	6441.4
867.57605	193832.6
868.57965	119327.8
869.58411	25153.6
885.5863	219711.9
886.58997	130040.0
887.59235	31925.5
903.59698	160015.9
904.6015	103059.7
905.60535	27458.7
921.60815	103846.8
922.6109	55549.6
923.61188	13660.4
939.61865	62349.2
940.62219	34940.6
941.61792	8013.3
957.6283	16785.1
958.63513	15401.7
995.3374	3555.7
1011.61786	4343.1
1029.61963	4801.1
1030.62842	6442.9
1047.63452	9420.9
1048.64148	7592.4
1065.64563	10387.0
1066.65137	5227.6
1084.66016	5246.0
1101.66699	5231.1
1119.67542	4048.7
1120.6792	4557.6
1368.83533	3912.6
2263.02393	4203.5
2303.43799	4184.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050P
PEPMASS=1205.740326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 778.4713) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050P
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050P
SCANS=4422
ADDUCT=[M+H]+
EXACTMASS=1204.733026466847
FORMULA=N/A
SPLASH=splash10-0a4j-0941000000-ab6a03d0921af79ac89f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05984	82570.0
103.05427	97162.8
105.06991	1931630.1
106.0732	93145.6
107.04917	380067.5
107.08554	2760422.5
108.08887	109856.9
108.39059	31506.5
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109.10123	1483916.5
110.06829	52923.3
110.10437	50850.5
111.04405	267260.1
111.08047	873955.6
111.11688	33025.7
113.05962	175495.6
113.09618	152906.1
115.05411	112949.9
115.07542	73333.9
116.06204	28854.1
117.06984	732907.9
119.04932	59974.8
119.08556	2490671.8
120.08891	86786.6
121.0648	800572.3
121.10119	1637123.9
122.10448	73239.4
123.04398	96010.1
123.08044	2044606.1
123.11689	487184.9
124.08388	81341.4
125.05975	215871.1
125.0915	72027.9
125.09613	1421542.5
126.09943	46252.4
127.0754	254930.1
127.11143	65892.1
128.06213	131725.9
129.06985	453672.0
129.09094	60878.9
131.08556	1649998.8
132.08904	65416.4
133.06477	250860.5
133.1012	2758340.5
134.10463	96340.3
135.08043	1527707.9
135.11684	1545952.0
136.08366	49890.0
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137.05972	353981.5
137.09613	1228353.8
137.13243	428592.3
139.07533	584754.1
139.11179	246556.2
141.06995	143244.9
141.09102	235269.4
141.12766	34112.1
142.0779	79691.5
143.07036	66532.8
143.08557	1132665.4
143.10669	749431.1
144.08862	49894.6
144.09395	64965.4
145.06487	303257.3
145.10121	2453457.5
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147.08043	750928.4
147.11684	2123227.2
148.12022	92150.8
149.05984	87111.1
149.09615	895561.8
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150.13606	73833.9
151.07541	442112.4
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151.1478	38451.6
153.06969	45889.2
153.09102	768256.0
153.12746	144416.3
155.07047	44638.9
155.0856	321310.4
155.10663	293192.4
156.0938	53417.9
157.08597	84311.5
157.0948	66596.8
157.1013	1295420.1
158.1044	40512.2
159.08051	343190.5
159.11694	3531578.0
160.12009	199534.8
161.08939	69700.4
161.09615	1316050.8
161.13255	1976684.8
162.09938	66860.4
162.13573	81374.8
163.07539	319516.8
163.1118	1281439.8
163.14809	323346.5
164.11517	58320.6
165.09109	596141.5
165.12749	685517.8
167.08611	142373.2
167.10681	483088.9
167.14317	54259.9
169.08591	96737.4
169.10123	759205.1
169.12213	166678.3
171.0804	120874.5
171.10161	355325.3
171.11688	1631479.4
172.12047	81359.9
173.04436	38679.8
173.09618	381042.6
173.13255	1405826.8
174.13583	63883.1
175.07506	42219.6
175.11182	1091568.5
175.14813	707439.9
176.11545	62383.7
176.15132	68117.7
177.09111	287638.1
177.12746	1161585.4
177.16385	155880.0
178.13057	54721.9
179.07051	50306.7
179.1066	607906.7
179.14313	332165.8
181.08597	172390.4
181.10115	306486.3
181.12228	332869.0
182.11009	44828.9
183.10182	320137.4
183.11685	892093.6
183.13829	77238.1
184.12021	50571.6
185.09607	245430.8
185.13248	1882543.9
186.1356	79526.0
187.07516	49338.8
187.11171	879698.9
187.14813	1238009.9
188.1516	50794.6
189.09109	203042.8
189.11221	114768.8
189.12735	1223129.8
189.16362	451012.3
190.13071	76634.6
190.16742	45551.8
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219.10133	32092.3
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219.13811	948613.7
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293.22678	95219.7
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311.23749	122820.6
313.17993	264070.9
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313.21573	324779.5
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315.21143	69560.8
315.23206	97473.0
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317.1922	59628.0
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317.22702	87175.9
319.19028	308632.9
319.20624	110929.3
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319.24203	72263.4
321.18457	70141.4
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321.22186	188433.5
323.18478	71156.6
323.20111	95817.4
323.23648	187559.9
325.17868	40853.4
325.19681	40823.2
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325.25253	118741.4
327.19489	44075.0
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327.2316	220191.7
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333.22189	97093.4
333.25806	57075.3
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335.22098	116767.0
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337.2002	88695.2
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339.19464	45002.9
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354.25101	50774.9
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361.27383	126166.7
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391.30054	35046.2
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395.25809	120692.0
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397.31125	51164.9
399.25104	189600.8
399.28983	46075.3
403.26215	79856.0
405.24258	71318.0
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407.29413	271637.7
408.26172	54415.0
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413.30591	51579.4
417.26105	57129.9
417.28247	47054.7
419.24347	48878.0
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421.2738	96353.4
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425.26874	648209.7
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426.2724	67354.8
427.28461	65606.5
429.30115	105218.2
431.29608	70169.6
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433.27609	42467.5
433.30905	41433.7
435.29068	52851.2
435.32812	40867.7
437.30521	134601.4
439.28357	183049.0
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441.30096	58828.7
443.27957	380382.9
443.31644	102275.2
444.28333	48181.1
449.30499	67665.5
451.28503	57491.4
451.32098	109188.3
452.34	35917.1
453.30267	57724.9
457.29623	36604.8
457.31076	39545.7
459.27884	35478.6
459.32263	55840.7
461.30344	98935.4
463.32068	79526.7
471.28564	61037.2
471.31537	59259.2
473.30481	190217.9
475.32077	75012.2
477.30093	65537.4
477.33533	101332.9
479.31485	52116.3
481.33365	44884.9
485.3389	50857.8
487.32227	51443.2
489.29944	238875.9
489.33282	45760.4
490.30447	45289.7
491.31622	133790.5
493.33203	71470.3
495.31369	46491.8
495.34769	89011.2
497.32883	95265.6
503.35275	43262.1
505.33154	87982.1
507.31058	421103.3
508.31506	71841.7
509.32428	153903.8
511.34149	64627.4
513.33435	73144.3
515.35071	60603.4
519.34656	72371.6
521.36371	52178.2
523.34387	68142.8
525.32135	386795.4
525.37061	65299.2
526.32428	47603.1
527.33728	113477.2
531.34784	82823.5
537.35889	48660.9
537.39429	69195.4
543.33325	226615.4
543.38263	109772.7
544.33905	42411.9
545.36267	37188.1
549.35992	94391.8
551.37433	48238.0
555.40509	73272.6
559.37555	48058.1
560.38409	40532.6
561.34943	70542.1
561.39386	112362.5
567.36877	49806.8
568.40735	36288.7
571.37756	81111.7
573.39294	61164.9
575.37262	42782.7
579.4054	83764.2
580.75098	32201.8
581.39697	91767.4
583.41345	39646.1
589.38873	94277.0
591.40619	48187.1
593.39319	36789.9
599.40985	67749.9
601.42603	53095.9
607.40594	49850.9
609.41968	61217.5
611.40747	55779.3
613.42657	45355.1
617.42139	64568.5
619.43982	140021.4
625.41437	95864.3
629.41888	77303.1
631.43542	88889.9
635.43085	42532.0
643.43207	54922.9
645.45264	35836.6
647.43121	164444.4
648.43646	42104.9
649.44647	97274.6
655.43481	87576.9
665.44012	105003.1
667.46313	146215.6
671.46497	34579.9
673.44733	109629.9
675.46484	46254.4
676.52478	37473.4
679.47278	141178.2
687.46271	33124.5
691.45422	121767.8
697.48505	160485.8
715.49182	116651.3
725.47534	52121.6
731.48682	55593.6
733.50385	42346.0
741.46411	34283.7
745.84125	36802.5
749.49957	94119.9
750.50195	53187.6
757.50116	45674.9
759.49768	46096.4
771.51794	43452.7
773.49774	71721.6
785.54059	92191.2
791.51471	62513.2
795.52881	92468.4
803.54926	79688.9
809.5224	69483.7
813.54608	217656.1
814.54846	48825.9
831.55585	442537.7
832.55829	129360.6
839.5752	54166.3
841.55878	36032.3
849.56622	972941.0
850.56982	328247.3
857.58118	44856.0
865.41382	37732.4
867.57697	1888719.4
868.58093	447725.5
885.58716	1981064.6
886.59222	494077.1
903.59747	1223653.0
904.60083	360124.5
921.60962	576914.7
922.60962	116268.9
939.61963	192123.9
940.61963	59652.8
957.62848	52144.9
1029.62842	59438.2
1030.6178	38858.1
1047.63452	70579.2
1065.64954	51972.1
1083.65137	36817.5
1172.96033	33863.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050Q
PEPMASS=1205.739576
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 778.4706) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050Q
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050Q
SCANS=4423
ADDUCT=[M+H]+
EXACTMASS=1204.73227608808
FORMULA=N/A
SPLASH=splash10-0aba-0941000000-5890f51010c8eef8640f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05981	5622.4
105.06983	97356.2
107.04907	20002.2
107.08547	133305.9
109.06127	5326.1
109.06475	67121.0
109.09746	5332.9
109.10112	63381.2
110.06803	2684.2
111.04408	14271.3
111.08035	25866.7
113.05962	8304.0
113.09579	8299.8
115.05412	5349.7
115.07537	3050.9
117.06973	30698.2
118.75647	2934.1
119.04921	5556.4
119.08549	96782.0
120.08906	3744.2
121.06469	33720.7
121.10114	70060.8
122.10429	3463.6
123.04395	3605.9
123.08032	87457.7
123.11672	24235.3
124.08385	4147.0
125.05969	13905.5
125.09603	61536.0
127.07523	7562.5
127.11147	3692.0
128.06174	4607.1
129.06969	20449.8
129.09076	4370.3
131.08044	2596.6
131.08545	86153.0
133.06458	12648.8
133.10107	125651.2
133.23553	2917.0
133.90526	3090.8
134.10448	8869.7
135.04425	3859.0
135.08034	55666.7
135.1167	73655.3
136.12044	2962.2
137.05945	11016.3
137.09601	41370.1
137.13254	10828.2
139.0753	20434.8
139.11171	12762.9
139.88245	2740.6
141.0697	9772.0
141.09076	9491.0
143.07011	3938.2
143.08025	5337.1
143.08543	60716.2
143.10654	24090.9
145.06467	7885.5
145.1011	120450.4
146.10423	3194.9
147.08032	29437.2
147.1167	91989.2
148.12033	6057.5
149.05965	3207.3
149.09605	58654.6
149.13245	36809.2
151.0752	12267.8
151.11166	30909.8
153.09079	27069.1
155.08551	17644.7
155.10649	10008.1
157.08601	3471.8
157.10115	75148.4
159.08038	13207.6
159.11678	125609.7
160.11989	5336.7
161.09599	48785.5
161.13243	79384.6
162.13582	6138.3
163.07516	13243.3
163.11162	39951.3
163.14813	37893.5
165.0909	23339.9
165.12717	22003.5
167.08519	4409.0
167.10646	19699.6
168.99165	2637.0
169.08588	5704.1
169.10098	22679.0
169.12183	9215.8
171.08041	4621.4
171.10147	10436.4
171.11671	57058.8
172.11975	4784.9
173.09595	32585.2
173.13235	113636.3
174.13603	6724.9
175.11169	49900.2
175.14801	31400.1
177.09094	8111.8
177.1273	36200.2
177.16389	5539.1
179.10635	20260.1
179.14287	10528.2
181.08574	6298.6
181.1011	12418.1
181.12222	13427.6
183.10132	11919.0
183.11671	64559.1
183.13826	4379.8
185.09615	6972.6
185.1324	81817.3
186.13568	7513.0
187.11166	24171.9
187.14803	41256.7
188.15166	3685.7
189.09021	6145.0
189.11221	4588.5
189.12732	33752.3
189.16359	28169.0
191.10678	20639.9
191.14284	44946.5
191.17934	3261.3
192.14676	3415.9
193.10049	4260.0
193.12224	34418.5
193.15858	4578.8
195.10158	5790.6
195.11659	30290.8
195.13763	10367.8
197.09639	2851.3
197.11752	6685.1
197.13226	53252.8
198.1375	2401.1
199.11156	16347.4
199.14793	66278.4
200.15114	5721.4
201.12715	43656.4
201.16359	23838.5
202.13046	5221.5
203.10646	7710.9
203.14305	42837.9
203.17931	4562.9
205.12238	25505.6
205.15877	14942.5
206.12534	6430.5
207.10129	16360.0
207.11694	9673.7
207.13799	15526.2
207.17438	4090.3
209.11717	10321.8
209.13246	29351.3
209.15327	5311.2
210.13536	3740.9
211.11168	6667.8
211.13269	11628.8
211.14807	39305.4
213.12726	23905.1
213.16344	20484.8
215.14288	26548.4
215.17934	8297.5
217.12215	12001.5
217.15871	32473.2
219.13803	47827.0
219.17407	3500.3
220.12386	3009.1
220.14159	3864.4
221.13257	10096.0
221.15387	21276.7
223.13249	16884.4
223.14775	19522.8
223.16914	3820.6
225.11255	2999.3
225.12756	14551.1
225.14883	2792.3
225.15259	3203.0
225.1636	28117.2
227.14285	32278.7
227.1795	16198.1
229.12234	12447.4
229.1584	24397.1
229.19511	9071.4
231.13814	19683.9
231.14813	3457.5
231.17422	6674.0
233.13248	5178.5
233.1535	16004.1
235.13268	10160.8
235.14771	19060.5
235.16879	4615.0
237.12816	3402.0
237.14888	30311.6
237.16309	22689.3
239.14291	7916.0
239.17941	31027.5
240.18309	2886.7
241.14252	3277.3
241.15858	16425.3
241.19505	12324.3
243.13768	7634.6
243.17427	12809.7
245.13303	4385.2
245.15344	36502.4
246.15706	3373.6
247.13255	20367.6
247.14783	8170.7
247.16896	17918.4
249.14844	19221.4
249.16283	21220.7
251.14214	6314.4
251.16411	12538.3
251.17929	18645.4
253.14439	3537.2
253.15787	10452.6
253.19482	10736.1
255.1378	4556.0
255.16116	2795.6
255.17427	16039.7
255.21097	13138.6
257.15372	3718.6
257.1897	25356.9
259.16898	11868.4
259.20535	6010.4
261.14807	3580.3
261.16302	4577.7
261.18463	6444.6
261.61826	2858.7
263.16397	14196.4
263.17935	7565.0
265.1434	11112.6
265.1586	10385.3
265.18097	3375.4
265.19519	9059.9
267.15927	8892.3
267.17407	24870.1
267.21042	4479.6
268.17789	4356.1
269.1535	5607.3
269.17599	4921.3
269.18973	17678.6
271.16925	12372.1
271.20563	9189.2
273.18475	33277.9
273.22156	10475.9
275.16354	8317.0
275.17868	6174.9
275.20071	22665.5
277.15829	3779.9
277.18073	3697.8
277.19507	10125.0
279.15997	3504.4
279.17438	7697.3
279.21002	8439.6
281.17603	3557.1
281.19012	12072.9
281.22638	4664.9
283.16895	12974.3
283.20514	11849.3
285.1702	2065.2
285.18466	51928.3
285.22031	4309.7
286.1882	3609.0
287.16373	7775.7
287.17938	5331.0
287.20026	11121.4
289.17969	5943.2
289.19641	4297.8
289.21683	7134.0
291.17392	3769.1
291.19455	7008.7
291.21039	7479.9
293.17456	7709.2
293.18979	10083.2
295.16925	5446.8
295.20502	12959.0
295.24289	4398.8
297.18466	5922.6
297.22101	12871.0
299.19977	6373.6
301.18011	14678.7
301.19467	3822.0
301.21579	6885.8
303.1954	90332.6
303.2103	3743.3
304.198	8015.6
305.17435	4876.5
305.18994	7314.2
305.21011	6417.8
305.22656	7044.8
307.18945	3329.8
307.20535	13798.3
309.18546	3058.2
309.22144	4761.4
311.20044	5136.6
311.23639	6407.7
313.17975	13589.6
313.21521	13172.2
315.19446	7389.5
315.21234	3473.6
315.23196	9989.9
317.22678	4579.5
319.18976	11072.8
319.20645	5287.7
321.2059	9353.1
321.22156	6909.4
323.20184	4207.6
323.23669	8746.9
325.216	12134.8
325.25247	4108.7
327.23209	5085.5
329.21024	3875.2
329.24643	6744.3
331.18967	20570.4
331.20755	4212.4
331.22681	7531.6
333.22247	6501.4
333.24213	6851.8
335.20224	3596.5
335.21988	4122.2
335.23761	7468.5
337.21667	6521.0
339.23239	6773.6
341.2471	10576.4
343.22662	12346.6
343.26331	14059.0
345.24176	4260.5
349.20059	15965.1
349.25369	3334.8
351.23196	7727.5
351.26962	3756.2
353.2471	8959.6
355.2262	4995.8
355.26382	3813.2
357.24182	6040.5
359.23813	5005.3
359.25815	9481.0
361.21622	3570.3
361.23691	9140.7
361.27264	6090.6
367.26315	4521.5
369.24252	5746.1
377.24802	4968.6
379.2634	4478.0
381.28165	3684.1
383.25677	4959.0
387.2511	4290.8
388.10352	3740.4
393.27838	5423.2
395.25775	11177.8
395.29437	4255.2
403.26181	6037.7
407.29425	13488.8
409.31033	6302.8
411.28891	5969.0
413.26846	5986.2
419.29446	4692.6
421.27292	23026.1
425.30429	13390.3
435.2883	5378.5
439.2843	24446.7
440.28677	4743.9
443.31589	7511.3
453.30148	4581.4
455.28192	5449.6
457.29297	15284.0
459.32385	2917.1
491.31424	3431.8
503.31393	9424.6
503.35114	4934.3
505.32922	6572.2
521.32611	17001.2
523.34045	9198.2
539.33807	13144.6
557.34784	4703.7
567.40509	3740.9
569.34747	3249.3
569.42096	4453.4
571.37939	4043.1
581.42194	3153.2
589.38617	5273.1
655.43481	4050.1
663.46063	4011.8
673.39423	4866.4
673.44727	4608.2
711.49664	5634.8
757.50256	3712.4
781.52466	4105.6
827.55865	9831.0
845.56958	10231.8
846.57355	4363.5
863.58264	29165.0
864.58411	6660.0
881.59076	51992.2
882.5946	15577.7
899.60193	61013.4
900.60406	15691.5
917.61292	38203.0
918.61609	11191.2
935.62445	15761.6
936.62756	4664.3
992.15558	3186.6
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050R
PEPMASS=1207.718497
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 780.4495) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050R
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050R
SCANS=4424
ADDUCT=[M+H]+
EXACTMASS=1206.711197246652
FORMULA=N/A
SPLASH=splash10-0a4j-0952000000-0ddccbe46382e9e577b7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.02338	9332.0
101.0598	13868.4
103.05418	18813.8
104.54891	6114.6
105.06989	343603.0
107.04917	55764.9
107.08554	491443.0
108.05679	6300.8
108.08885	12407.1
109.06483	295849.6
109.10121	252263.5
111.04411	37405.1
111.07682	12789.7
111.08047	155566.5
112.87435	6787.1
113.05971	74577.2
113.09611	38093.7
115.0542	20644.1
115.07541	30692.7
117.06982	85353.8
119.08556	483715.0
120.08885	14166.9
121.06053	4210.9
121.06477	151371.2
121.09679	14639.9
121.10119	278910.9
122.06803	5711.5
122.10452	12197.1
123.04399	11905.7
123.08042	508779.9
123.1168	79276.9
124.08369	12296.7
125.05968	79506.0
125.0961	195839.9
127.07529	77590.2
127.11182	18196.7
128.06212	15574.9
129.06981	46622.8
129.09085	13490.3
131.0491	15201.9
131.08554	239613.6
132.08893	10149.7
133.06477	61958.8
133.10118	701510.1
134.10443	25982.5
135.0804	276830.0
135.11679	273259.5
136.12006	12163.0
137.05963	44808.1
137.09608	187360.7
137.13235	47354.2
139.07541	91925.8
139.11169	34660.0
141.06979	18550.1
141.09105	69190.8
142.07794	15433.9
143.0703	26470.8
143.0856	183493.7
143.10675	62011.4
144.08844	7507.1
144.09351	13905.7
145.06493	51229.5
145.1012	449413.0
146.10445	13940.9
147.08043	160304.2
147.08621	8921.5
147.11682	428184.8
148.12006	12844.1
149.05974	45923.9
149.09618	167424.5
149.13252	130086.2
151.07541	174327.0
151.11182	104478.4
152.07861	6297.3
153.09105	185166.4
153.12738	14671.6
155.07068	7314.6
155.08557	51902.2
155.1066	54838.8
157.08595	25975.8
157.10129	236936.3
159.08054	75798.2
159.11691	557115.9
160.12025	17455.8
161.09613	213815.0
161.13252	347516.4
162.13574	20340.0
163.07542	45855.1
163.1118	203226.9
163.11879	9497.3
163.14833	78689.1
164.11531	9782.7
165.09105	132246.5
165.09793	9922.4
165.12749	118134.1
165.85689	7724.5
167.07054	13798.3
167.0854	16035.1
167.10663	105395.3
167.14279	15039.0
169.08606	27831.8
169.09402	6088.3
169.10126	123738.4
169.12244	40466.6
170.10443	14333.5
171.08047	26655.6
171.10165	38796.0
171.11688	221614.2
173.09602	87357.3
173.13257	268072.6
174.0999	8618.1
174.1357	9957.6
175.07553	18490.3
175.11176	424686.0
175.14816	179242.0
176.11505	17680.4
177.09102	97959.3
177.12732	187554.3
177.16354	26465.2
179.08574	8666.5
179.10667	124763.9
179.14304	44011.8
181.08582	32308.5
181.10094	29848.9
181.12213	74827.1
183.08061	12814.3
183.10164	53202.7
183.11681	166119.1
183.13803	15726.7
185.09627	60454.9
185.13249	238386.5
186.12801	7015.7
186.13615	12550.6
187.11169	154658.1
187.14812	218927.6
188.11465	10333.2
188.15102	7599.7
189.09111	35724.9
189.11183	16485.3
189.1273	135577.3
189.16385	106271.5
190.16676	8030.7
191.10674	122680.4
191.14314	54965.2
191.17934	17529.2
193.08618	29794.6
193.10085	25266.1
193.12228	495745.2
193.15852	15385.6
194.12553	19367.1
195.10167	87146.5
195.11676	91699.6
195.13782	42474.2
197.09621	18397.9
197.11829	29568.0
197.13237	158575.3
199.09653	7599.8
199.11179	79501.2
199.14807	162612.5
201.09096	9492.3
201.12735	192761.5
201.16379	103480.9
202.13034	14488.3
202.16689	7527.6
203.1066	88036.0
203.13406	13031.8
203.1431	158700.1
203.17943	26862.0
204.147	8353.4
205.12236	264585.2
205.15865	68611.7
206.12512	10041.6
207.10156	39642.3
207.11671	34594.2
207.13803	79719.3
207.17397	20236.1
208.14114	7480.3
209.09625	8151.2
209.11754	63553.0
209.13252	110109.8
209.15312	12303.3
209.18988	11146.6
211.09601	8272.2
211.11176	65725.1
211.13306	85764.3
211.14809	138507.7
212.1514	10442.5
213.12738	108125.5
213.14827	7943.2
213.16385	116350.7
214.13127	11164.6
215.10664	24948.2
215.14319	95740.1
215.17938	52038.7
215.52968	6371.4
217.12247	67932.5
217.15875	46880.9
217.19554	10783.7
218.12584	9099.9
219.10193	36721.5
219.13806	346387.6
219.17445	27031.3
220.14162	17198.9
221.11729	118107.3
221.13251	44095.3
221.1537	147533.8
222.15724	11280.1
223.11174	17200.2
223.13293	183133.4
223.14825	100637.7
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224.13637	9183.8
224.15138	8269.6
225.11234	16030.2
225.12776	46310.9
225.14886	17383.3
225.16382	106036.7
227.10715	15539.2
227.12691	8976.6
227.14317	62512.9
227.17926	77979.3
229.12245	114452.3
229.15894	61428.5
229.19505	21928.0
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231.17429	33165.7
233.11777	15314.2
233.13344	33551.3
233.15356	109982.4
233.18988	24012.0
235.13324	50074.1
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235.16891	16897.7
237.11197	14939.9
237.12894	14647.2
237.14857	137093.3
237.1637	77577.1
239.12851	18941.3
239.14305	59376.1
239.1795	62420.9
241.1225	10321.4
241.14546	12231.4
241.15869	84623.1
241.19518	48068.2
242.16219	8188.4
243.13817	34593.1
243.17441	76910.7
243.21054	18526.9
245.11719	33009.0
245.13295	8181.5
245.15363	65052.0
245.19002	26441.2
247.13309	213669.6
247.14758	24841.5
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248.13531	14115.4
249.1275	20761.9
249.14861	147146.4
249.16362	46384.3
251.12932	9843.9
251.14362	61172.5
251.16414	67423.1
251.17947	51049.5
253.1443	16110.0
253.15884	63693.3
253.19521	52252.6
254.19771	10218.5
255.13777	14004.8
255.16121	10889.1
255.17416	67478.6
255.21106	68283.3
257.15341	65127.2
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331.19019	59595.4
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333.18561	11823.9
333.20602	71537.6
333.22141	10092.4
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335.2215	59438.6
335.23734	13660.1
337.18042	8095.5
337.1994	6724.9
337.21649	40989.5
337.25241	13955.4
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340.2348	8256.6
341.21136	19639.4
341.24689	69004.1
342.25098	9333.1
343.20657	10798.7
343.22583	37278.9
343.26273	100265.5
344.23077	6708.5
345.20547	80397.9
345.2233	8620.4
346.211	8196.1
347.20187	13917.6
347.22153	22213.5
349.19949	51018.1
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349.25415	10074.5
351.23203	25361.8
351.26871	10276.5
352.23663	6293.2
353.21127	22475.8
353.24805	18367.3
354.21411	6289.1
355.22729	19549.7
355.26288	10152.1
357.24097	38400.2
359.22137	20534.5
359.25769	54886.7
361.21729	12749.8
361.23596	13716.1
361.27408	28701.9
363.21603	66161.1
363.23401	6718.2
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364.21893	13339.6
365.24792	15918.8
365.28531	8689.0
367.22925	12594.8
367.2627	15405.7
369.24277	27368.7
371.22147	26570.4
373.23636	15421.8
375.23233	14942.6
375.25204	15642.2
377.24915	13693.5
377.2692	17871.3
379.22662	27326.1
379.26312	18667.6
379.30127	9240.9
381.24274	15545.6
381.2785	16197.5
383.22192	13163.0
385.23746	33532.4
387.23209	14058.4
389.23157	10990.6
389.28455	17584.9
391.21158	8002.6
391.26483	15202.1
391.29865	17424.4
393.2265	15532.2
393.2796	19206.3
395.25873	21110.6
395.2944	14924.7
397.23691	28868.4
397.27338	13947.4
397.31027	10271.7
399.25204	9869.7
399.29092	13928.2
401.23022	13590.2
405.242	30153.6
405.27829	20942.7
407.25955	9760.0
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407.29428	75435.9
408.29688	7611.6
409.30997	24717.0
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413.2691	8573.1
415.24664	30690.3
417.22552	7588.0
417.28067	12571.7
419.24182	10378.7
419.29337	16520.8
421.23688	10337.6
421.2739	14379.5
421.31116	9017.5
423.25229	71097.1
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424.25696	13456.3
425.26996	16848.4
425.30511	67455.3
427.32101	9411.1
429.26349	8707.1
429.30032	14090.3
431.29468	9759.8
433.30975	14234.5
435.23819	9031.4
435.28958	16044.8
435.32532	12351.2
437.30539	15223.6
439.24646	15392.8
439.28076	7248.2
441.2637	107584.2
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443.27887	12132.0
443.31619	21406.1
445.30917	17711.1
447.27243	11821.3
447.34872	12808.8
451.32159	12860.7
453.29977	20565.4
455.27966	15345.1
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457.25885	26145.1
457.29355	6792.1
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460.2753	12196.9
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463.31985	15084.0
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475.2684	35546.5
477.28485	17487.0
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481.3295	8545.3
485.34106	14476.1
487.27972	8640.0
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489.30112	14089.8
489.33685	13802.3
491.31613	9442.4
495.34988	8003.1
503.29782	7090.9
503.35229	23440.2
505.29492	42956.5
505.32983	12211.3
507.3096	24117.6
513.33472	11031.6
515.38843	6921.8
521.362	22447.3
523.3067	58818.2
523.3407	13413.2
525.323	11200.5
525.36884	7563.5
527.33746	10292.8
527.38715	8045.8
531.34656	10763.3
533.36243	19807.7
535.37689	21480.8
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543.33771	8457.0
543.38226	21114.8
549.35962	14913.2
553.38885	13693.1
555.38501	8442.3
559.32629	17096.9
559.37732	12168.6
561.39429	14886.6
569.38458	7753.6
579.40424	19609.8
583.41193	8277.6
589.38885	21315.7
591.41748	8987.7
595.36127	8480.3
599.4032	9784.6
601.42126	12330.6
603.40338	12515.5
607.40045	21046.4
611.35809	9272.3
617.42175	19999.1
625.40894	12227.3
629.42139	22068.5
635.42932	12222.7
642.31555	6854.3
645.41339	8032.4
647.42993	24981.3
653.43835	6779.7
655.43665	7588.3
663.42474	9017.0
665.43719	18591.4
673.44543	18672.6
681.43652	14222.1
683.44537	11488.0
691.45929	16477.8
699.98175	7230.5
709.45721	8706.5
726.62567	8110.0
731.48779	12794.8
746.53314	8055.4
747.48083	20449.8
781.54327	8500.0
791.50586	8886.4
801.53345	19108.2
807.50806	10272.4
819.54102	22178.8
829.53735	25782.5
847.54779	58099.0
848.55066	9838.4
849.56567	9647.8
865.56158	120313.4
866.5625	31724.2
867.57727	14279.2
883.5722	187102.9
884.57385	58761.4
885.5885	15755.9
901.58289	179407.7
902.58386	46320.2
903.60065	7718.9
919.5932	116013.2
920.59589	23151.1
937.60504	53192.9
938.60468	24138.2
955.61316	11166.2
1084.93884	7580.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050S
PEPMASS=1208.749789
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 781.4808); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050S
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050S
SCANS=4425
ADDUCT=[M+H]+
EXACTMASS=1207.742488887918
FORMULA=N/A
SPLASH=splash10-0a4j-0941000000-2282314749d3f4abb7d8
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.39948	11341.9
101.05965	7793.9
102.40056	3983.6
103.05418	6989.5
105.06985	275608.3
105.07268	4156.7
106.0731	10298.3
107.04912	45205.7
107.08548	373897.0
107.09084	5125.0
108.08883	14131.8
109.06477	220153.8
109.06863	5023.4
109.10115	176788.7
109.1049	8545.2
110.06805	9924.7
110.10449	9244.9
111.04402	33318.2
111.0804	124427.1
113.0597	19827.6
113.09594	17024.9
115.05409	23368.2
115.07547	12570.1
115.85197	3709.4
116.06194	4061.8
117.06979	102399.3
119.0491	8787.6
119.0855	329102.0
119.08891	4423.9
120.08884	13725.4
121.06471	113775.7
121.10112	237930.3
122.10448	13897.0
123.0438	14084.1
123.08035	286761.7
123.11672	75243.7
124.0836	10507.6
124.1202	4143.3
125.05968	27225.2
125.09605	173824.0
125.17982	3574.1
125.40134	3743.2
127.07544	22999.9
127.11166	11006.6
128.06204	22800.1
129.05435	7328.4
129.06975	71459.7
129.09102	10302.0
130.07324	3410.7
130.07761	10480.4
131.0491	5052.2
131.08043	5943.0
131.08548	231486.1
131.08926	5103.8
131.0905	8609.7
132.08861	6217.9
133.06473	49327.1
133.10112	370110.3
133.10507	5003.6
134.10443	18061.0
135.04433	5019.0
135.07513	7929.8
135.08038	190852.9
135.11674	198854.0
136.08376	9876.6
136.12018	14235.5
137.05969	46663.6
137.09604	150888.8
137.13246	51275.3
138.09921	5370.8
139.0753	55035.8
139.11165	32945.5
141.05443	4292.5
141.06975	25703.4
141.0909	21505.0
142.07761	14671.0
143.07039	9069.4
143.07956	5583.7
143.08548	148566.3
143.10664	95628.8
143.1116	2771.1
144.08881	9261.7
144.09369	10172.7
144.11031	4071.3
145.06493	23998.9
145.10115	346462.2
145.1059	4562.6
145.10957	5593.5
146.10445	17547.2
147.08037	90188.7
147.11073	4619.4
147.11679	301630.6
148.0836	5174.2
148.12	11281.6
149.0598	11069.3
149.09612	117384.1
149.13249	123323.9
150.13599	4661.2
151.07527	66614.5
151.11172	75716.6
153.091	87587.1
153.12726	14410.0
154.09421	7068.9
155.07047	6221.0
155.08542	55079.9
155.1066	36805.2
156.09351	8070.6
157.06483	4209.7
157.08623	5134.7
157.10123	167384.3
157.10779	7027.5
158.10455	10123.0
159.08043	49787.5
159.11685	436365.2
160.12012	29258.2
161.05981	6645.4
161.09608	148647.2
161.13246	265070.8
161.13768	5462.5
162.0992	10262.0
162.13564	16529.6
163.07526	39299.9
163.11174	127601.1
163.14804	51886.8
164.11493	5908.5
165.06953	3956.0
165.09102	68014.9
165.12076	6881.8
165.1274	103094.9
166.09413	5192.9
166.13081	11796.7
167.07024	4662.8
167.08548	11145.9
167.10674	59617.3
167.14307	8150.9
168.09358	4637.6
168.11037	5508.8
169.08575	12904.0
169.10117	113644.6
169.12189	22712.6
170.10997	4240.1
171.08044	15326.4
171.10162	40782.5
171.10887	5969.8
171.11678	229929.7
171.1243	6254.7
172.12012	14101.3
173.09607	55729.7
173.13249	180666.9
173.14006	8628.7
174.09885	6654.8
174.13568	11178.3
175.0753	11063.4
175.10417	4124.2
175.11174	127177.6
175.14044	4147.6
175.14809	99284.1
175.15376	2410.3
176.11508	7798.0
176.15157	7309.8
177.09096	45687.1
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177.13518	7313.6
177.16371	11885.0
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178.13046	12980.5
179.08548	7823.9
179.10664	74015.8
179.14297	54779.2
180.10976	5219.7
181.08586	22573.6
181.10107	45016.2
181.12206	42561.3
181.15924	3562.5
182.10921	4626.8
183.10204	37858.8
183.11685	146310.3
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184.39391	3678.2
185.0961	31770.2
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186.13559	13472.9
187.07544	5145.5
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187.14809	150110.7
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189.09084	20030.4
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190.09401	5357.3
190.13034	11279.7
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191.14288	35363.8
191.17944	11132.4
193.08624	4195.3
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193.15869	9530.6
194.12535	8795.6
195.10243	18857.3
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195.13789	34904.0
197.09584	12902.3
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199.11169	44053.7
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207.11694	23877.6
207.13797	77520.0
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210.13565	7819.5
211.11197	34582.4
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212.15109	11275.0
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216.14651	7828.2
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217.15887	35770.2
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219.11696	15954.3
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223.13272	54294.5
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224.15131	5039.6
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354.25058	5460.9
355.22678	17759.1
355.26312	10666.1
357.22214	7204.5
357.24094	28699.0
359.22021	9777.7
359.23819	9051.7
359.25687	33962.6
360.26233	4845.6
361.21686	6587.3
361.25189	20051.0
361.27377	20133.3
363.23175	16377.1
363.2681	9390.0
365.21048	6963.4
365.24683	11868.6
367.20908	7554.6
367.22827	8720.2
367.26358	11139.2
367.29819	7516.5
369.24097	24301.6
369.27841	7111.2
371.23785	6857.1
371.25497	17615.6
373.23349	18732.7
373.28998	4850.5
375.25256	12611.3
377.24655	13932.4
377.26849	13078.5
379.22766	5558.4
379.26352	27162.2
379.30014	8239.7
381.24118	18710.6
381.27826	10639.2
383.22058	8470.6
383.25778	7699.1
383.29453	10588.3
387.25208	8005.9
389.2485	24330.9
389.2861	6588.9
391.26553	17782.6
391.29944	8372.5
393.18909	4641.6
393.24252	7464.2
393.27994	19968.3
395.25851	11654.3
395.29446	12196.9
397.27393	14115.2
397.31064	5901.4
399.25317	16114.1
401.22891	7714.1
401.28586	5635.0
403.263	12796.7
405.24255	9153.4
405.27942	9018.0
405.3165	4896.7
407.25824	64981.1
407.29459	32455.8
408.26151	9117.1
409.27328	14388.0
409.31012	11597.6
411.29022	21641.8
412.29315	4956.6
413.26657	5776.4
417.26117	4260.5
417.27933	7517.6
418.32208	3965.5
419.24149	6487.7
419.29419	15747.1
419.32578	4185.3
421.27356	20993.7
421.30911	5657.9
423.25174	9032.4
423.28992	10217.1
425.26828	85518.8
425.30518	20685.5
426.27142	12210.4
426.30859	4286.3
427.28552	15494.5
429.30029	15856.4
431.29419	8669.1
433.2753	7111.2
433.31061	11225.2
435.28922	13291.2
435.32416	3732.7
437.27017	8096.7
437.30508	13795.8
439.28497	21039.3
441.26334	8675.7
441.30243	7380.3
442.2663	4100.0
443.27908	50488.9
443.3158	15015.4
444.28293	6214.5
445.29434	7525.0
447.28622	5896.0
448.7543	4433.7
449.30533	11960.4
451.31854	11269.6
453.30005	11906.7
455.27783	4846.9
455.31766	6357.0
457.29218	7201.4
459.27454	7667.7
459.32443	16005.4
461.28833	7072.3
461.30438	7103.8
463.32016	8705.5
467.31833	5244.2
469.29715	5935.8
470.31412	4269.6
471.28864	16157.0
472.2933	5224.5
473.30411	13275.3
473.34	5522.0
474.30734	4398.6
475.31891	14470.4
475.35394	4621.0
477.33578	16660.2
479.31583	10660.3
481.3345	4958.5
483.32022	5421.4
485.30063	4000.8
485.34125	10275.2
487.32156	7537.1
487.3555	5819.9
489.30023	39769.3
491.31537	23055.2
491.34711	5737.2
493.33044	17077.9
495.34875	6661.1
498.33173	5838.4
501.33795	7100.7
501.37137	3932.4
503.35138	8424.7
505.33008	10429.8
507.31021	56630.9
508.31436	9933.8
509.32532	21552.5
510.32733	9334.0
511.34045	9137.4
513.33252	5985.7
515.35089	6609.5
517.36603	5549.7
519.34625	8422.5
519.38434	7217.7
521.36218	14969.2
523.3006	4390.6
523.34375	13380.8
525.3208	47953.0
526.32794	8941.7
527.33832	6597.3
529.35846	6242.0
531.3457	16466.5
531.38177	5205.9
533.36194	11357.6
535.34442	4910.4
537.3584	5621.4
537.3963	6014.5
539.37555	7010.5
543.33246	28398.8
543.38214	8808.0
544.33453	7094.2
547.37848	8420.0
549.35852	12766.5
553.38843	11589.1
555.40436	10569.4
556.40875	6222.0
557.35614	4720.4
561.34882	10390.3
561.39398	12368.7
565.39435	5529.5
567.36768	4590.8
567.41101	5453.8
579.36603	5398.0
579.40771	8923.5
580.41461	4287.0
581.39526	10998.6
583.40485	7765.8
585.42615	4094.1
589.3894	12319.1
599.41016	11046.5
600.41174	3844.9
601.42505	8177.2
605.4201	4948.8
607.39832	18877.3
611.4068	10441.8
613.42358	5507.8
617.42133	5712.1
619.43848	19870.4
625.41693	6972.9
629.42004	12182.2
635.43408	6470.8
637.44147	12172.5
641.41321	4766.2
645.44952	11094.9
647.42822	19098.5
648.4364	4554.9
649.43683	7711.4
655.4303	4370.8
661.46063	6040.7
665.44061	13191.1
667.45966	19782.8
668.45416	4688.3
673.44464	9903.6
674.44592	4386.2
675.46417	5631.0
679.47357	21828.4
680.46936	5910.9
685.44751	5559.4
689.48022	8295.4
691.45532	13122.9
695.46381	8887.7
697.48206	23950.6
715.49451	6468.1
725.47906	7490.8
727.86053	4925.5
731.48846	8953.5
733.50195	4291.2
743.48975	5532.9
749.49786	22249.2
759.25336	4325.7
765.50525	4625.0
767.52808	5531.2
773.49554	6560.8
777.49243	4113.0
785.53583	12323.1
791.51288	7012.5
795.53009	10839.8
803.55072	11288.6
805.53723	6137.7
809.52795	5602.0
813.5459	31699.8
814.54785	4412.8
821.55402	12282.9
822.56097	5553.1
824.55121	5729.6
831.55536	57266.2
832.5603	23540.6
839.57404	5310.8
841.56085	14402.3
849.56543	140776.6
850.56915	39697.4
867.57703	231576.0
867.64893	3024.7
867.66461	4711.9
868.58002	93694.5
885.5874	290138.7
885.66406	3693.4
886.59088	98536.8
903.50745	9047.1
903.59796	205100.1
904.60199	67252.1
921.60895	86592.7
922.61127	26705.4
933.95459	4402.9
939.61975	44322.0
940.61804	14956.5
957.63	7330.2
1011.61713	6335.5
1029.63306	6371.1
1047.64014	10890.3
1065.6499	10463.8
1083.65259	9817.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050T
PEPMASS=1224.744348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 797.4753) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050T
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050T
SCANS=4426
ADDUCT=[M+H]+
EXACTMASS=1223.73704819397
FORMULA=N/A
SPLASH=splash10-0a4j-0952000000-2a24a433fc9388299283
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.0596	8213.9
103.03864	5004.6
103.05412	11315.0
105.03365	4001.0
105.06982	235127.0
106.07316	5435.7
106.70249	3830.3
107.049	37010.4
107.08543	318047.4
109.0647	213573.3
109.06856	7228.8
109.10114	151178.3
110.06792	5466.6
110.10432	6256.3
111.04391	25673.5
111.08033	96202.6
111.45724	4501.2
113.05953	67564.0
113.09591	17107.0
115.05408	11784.0
115.07533	17117.2
115.98905	3226.8
116.06167	4422.1
117.06976	70944.6
119.04907	8457.8
119.08543	331619.1
120.08866	7505.2
120.94707	3137.4
121.06464	91424.6
121.10105	175904.4
122.10433	4930.0
123.04398	17833.3
123.08029	330569.9
123.11668	54405.0
123.23061	3356.6
124.08359	9918.8
125.0596	50168.5
125.09596	111138.4
126.09959	4754.5
127.07524	63262.4
127.11166	11869.5
128.06187	13461.4
129.06969	41464.5
129.09073	11784.1
131.04889	13427.1
131.08536	149387.8
132.08864	3925.5
132.88994	3634.7
133.06461	47954.6
133.10103	459206.5
134.07254	3334.9
134.10417	17325.6
135.04381	8215.7
135.08025	148053.5
135.11664	182758.1
136.08362	5968.0
136.12016	6655.9
137.05948	27611.8
137.09596	106149.0
137.13234	50372.9
137.8186	3686.4
139.07513	55745.0
139.11165	39083.2
141.05441	5326.4
141.06973	15700.4
141.09074	38862.2
141.12724	3690.6
142.07741	15558.5
143.07022	20900.2
143.08537	112855.2
143.10654	42951.1
144.0883	6510.3
144.09344	6441.4
145.06441	30146.0
145.10103	295392.1
146.10414	13258.7
147.08025	100594.0
147.11667	290918.9
148.11967	9410.8
149.05971	26377.9
149.09602	107168.0
149.13239	82379.4
150.1351	4363.8
151.0752	112510.8
151.11159	74127.1
151.1479	3868.3
153.09087	116341.6
153.12732	11886.2
154.09409	5286.0
155.07019	12876.3
155.0853	35986.1
155.10641	42384.9
155.14301	5330.6
157.08586	13549.5
157.10106	189873.2
157.68092	3483.9
158.10428	7103.3
159.08034	52631.3
159.1167	364630.8
160.12001	23017.6
161.05937	6110.2
161.08949	7406.6
161.09596	135816.0
161.13234	217898.2
162.13591	8203.3
163.07526	32091.8
163.1116	119619.3
163.14798	45094.8
164.11487	7670.5
164.15079	4098.7
165.06996	4720.8
165.09088	85863.5
165.12727	83625.6
166.13068	5086.9
167.07014	11246.2
167.08511	10797.2
167.10651	55037.5
167.14264	5168.9
169.08583	24258.0
169.10103	84519.0
169.1221	24885.7
171.08018	12658.0
171.10159	28718.6
171.11664	152987.3
172.11984	5286.2
173.09592	80532.5
173.13231	188183.0
174.13538	7630.2
175.0752	7056.5
175.1116	279916.0
175.14793	106128.3
176.11513	9734.4
176.15123	8143.1
177.09079	53921.6
177.12723	94478.5
177.16354	16730.8
178.13089	5443.5
179.10652	89222.2
179.14287	24710.9
181.0856	19749.1
181.10104	30615.6
181.12206	44361.2
182.10876	4103.2
183.08025	5642.0
183.10211	30250.5
183.11662	125423.4
183.13791	14427.4
184.11923	3483.6
185.09599	43862.6
185.13225	143982.8
186.13594	4464.5
187.11157	103089.5
187.14792	139273.7
188.15143	5081.2
189.09087	24049.8
189.11238	7278.4
189.12724	82492.7
189.16353	69409.6
190.16713	4697.6
190.92783	3687.1
191.10641	73673.3
191.14276	39303.4
191.17912	14666.1
192.11017	4169.9
193.08597	25365.6
193.10078	11741.1
193.12212	325380.8
193.15837	7191.0
194.08963	4402.8
194.12563	15756.6
195.10172	40129.7
195.11652	62748.7
195.13756	31271.7
197.09575	15291.0
197.11702	15620.1
197.13226	105075.6
198.13518	5998.2
199.09662	4976.4
199.11165	54816.5
199.13336	4729.2
199.14789	124736.9
200.15134	13586.9
201.09088	8313.9
201.11272	5774.1
201.12714	144877.7
201.14796	4119.8
201.16354	75021.7
202.1302	5993.6
203.10634	51586.2
203.14288	107316.8
203.17975	18275.2
204.14615	7429.6
205.12219	172866.9
205.15862	45277.0
206.1254	12930.2
207.10143	24291.8
207.11679	25420.2
207.13771	52182.0
207.17393	17322.2
209.09547	6963.4
209.11716	46251.4
209.13226	71856.1
209.15323	6143.9
210.13531	6609.3
211.09631	8451.2
211.11159	49635.3
211.12146	4407.9
211.12343	5069.7
211.13283	51461.2
211.14796	93865.6
213.09077	4201.9
213.11163	5300.1
213.12724	79126.0
213.16356	74414.9
214.16679	7609.3
215.1064	14678.8
215.14308	65436.2
215.17929	49617.3
217.12219	47022.5
217.15836	30323.5
218.12611	3885.8
219.10178	25926.7
219.13785	235113.4
219.17427	15389.2
220.14139	16189.6
221.11717	79918.6
221.13226	34534.1
221.15343	122280.4
222.13771	4127.9
222.15729	7183.9
223.11171	4975.9
223.13264	106470.7
223.14796	73007.9
223.16788	5307.0
225.11151	6889.9
225.12733	35665.8
225.14737	18402.2
225.16359	62885.3
227.10611	11166.6
227.1273	4374.0
227.14288	43391.1
227.17944	59443.9
228.14581	5598.0
228.18272	5161.1
229.12218	56055.0
229.1584	47593.6
229.19496	15872.5
230.12573	6302.1
230.16235	4636.9
231.13783	124928.5
231.17412	26744.3
231.21059	6135.3
232.14133	6568.7
233.11665	11243.5
233.13277	17724.2
233.15355	76855.9
233.18983	10295.5
234.15694	6057.6
235.13338	32343.8
235.14761	34341.6
235.16891	10372.5
237.11241	10148.5
237.12749	11767.2
237.14833	85856.7
237.16351	52297.4
238.15172	4629.0
239.12766	13361.8
239.14281	36821.1
239.16373	7175.5
239.17905	40125.4
241.12245	6799.5
241.14337	18121.7
241.15843	67612.0
241.19502	28799.0
242.16208	8990.8
243.13803	22075.7
243.17427	56840.6
243.21057	14937.9
244.17769	4761.3
245.11719	20797.7
245.13245	5543.0
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245.18976	16644.9
247.00684	3577.5
247.13286	140924.8
247.14729	17501.8
247.16862	26329.6
247.20715	4790.5
248.136	11242.6
249.127	11291.6
249.14828	92484.4
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249.18451	10340.6
250.15152	7902.8
251.14302	39672.8
251.16409	36953.9
251.17905	27991.4
253.12224	5851.2
253.14348	9835.1
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253.1945	36562.1
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255.1377	15214.6
255.16106	5578.5
255.17395	33699.6
255.21065	47145.4
257.15359	50928.4
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257.22632	6570.5
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260.1723	12290.6
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261.16351	26702.1
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263.12759	11401.3
263.14243	5808.4
263.16409	15351.5
263.17929	38559.6
265.14313	76675.9
265.15823	20350.1
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265.21512	4625.4
266.14612	7270.5
267.13776	9666.8
267.15891	30892.1
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269.15332	82933.3
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270.15662	9338.8
270.19278	4756.8
271.16913	67680.1
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273.14813	11243.9
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275.14236	5892.8
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277.19476	18278.4
278.19772	4702.2
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279.1954	6748.9
279.21045	14824.2
281.13895	3714.2
281.15363	7430.1
281.17606	6443.8
281.18973	32676.4
281.22549	9992.5
282.19284	3949.3
283.15323	12581.6
283.16913	20519.0
283.2049	27835.5
285.14835	15745.2
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285.1709	4313.9
285.18436	25130.7
285.2207	15747.1
287.164	158085.4
287.19952	21013.5
288.16696	13617.2
289.16113	5197.3
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289.21597	10768.5
291.15903	9144.5
291.1741	14992.4
291.1951	9863.8
291.21048	11380.6
293.17432	30499.1
293.19012	20737.3
293.21039	5128.6
293.2258	6830.3
295.16876	21947.0
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295.242	11183.3
297.17004	5367.0
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297.22116	14363.4
297.25708	10217.9
299.16428	4251.2
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299.20032	77636.5
300.2038	7696.2
301.1799	25722.1
301.19479	9695.5
301.21548	35020.7
303.15778	17479.4
303.19485	13122.1
303.21072	9215.0
305.17447	447353.8
306.17834	30582.6
307.16901	8546.2
307.18924	13968.2
307.20544	17034.6
307.2417	6948.6
309.18506	23328.2
309.22076	18051.9
311.20047	25207.2
311.21762	5017.2
311.23697	13982.4
313.17938	36572.3
313.19739	5718.6
313.21545	24407.8
313.25244	4419.9
315.1951	55069.6
315.21118	8487.2
315.23212	15353.2
315.26831	4076.6
317.18994	11522.2
317.21066	55939.9
317.22662	6230.2
318.21469	4385.8
319.18906	16781.9
319.2056	15356.3
319.22583	8049.2
319.24277	5875.3
321.16797	7080.4
321.18478	9682.9
321.20419	6336.2
321.22174	20594.3
323.18481	90140.8
323.20071	10730.2
323.23666	10084.5
324.18857	6550.5
325.17889	4212.7
325.21597	47487.2
325.25183	24097.3
327.19516	36677.0
327.21161	5082.1
327.23065	16236.4
329.19214	7251.7
329.20975	29588.1
329.22592	6923.2
329.246	7251.7
331.18976	66514.2
331.20645	7960.5
331.22473	7734.5
331.24274	5342.7
333.18594	6109.6
333.20551	46068.6
333.22192	8773.1
335.20026	13444.6
335.22119	30573.4
335.23618	8287.5
336.22363	4083.5
337.2009	5470.6
337.21729	22959.5
337.25226	13995.6
339.23166	30822.4
341.21124	11865.6
341.24689	38622.0
343.20697	7994.7
343.22699	23384.7
343.26263	63060.6
345.20535	60797.7
345.22351	5470.8
345.23938	5319.3
346.20798	6814.7
347.20129	7939.6
347.22067	9892.9
347.23801	8192.1
349.19876	39232.5
349.21674	8378.3
349.25391	5255.8
350.20392	6038.3
351.19635	5231.1
351.23239	18669.5
351.26794	7404.2
353.21042	15086.6
353.24829	11433.1
355.22647	17244.1
355.29086	4212.5
357.24103	23722.8
359.2215	12476.7
359.25656	30831.8
361.21713	6023.4
361.23676	8866.5
361.27179	23456.7
362.21954	3868.5
362.27814	3885.1
363.21545	56544.6
363.2677	4595.7
364.22025	6662.1
365.21207	5997.8
365.24713	13092.5
365.28397	7223.1
367.20819	6508.7
367.22662	11185.1
367.26334	7198.3
368.5813	4462.1
369.24078	17932.9
371.21994	16821.4
371.25754	7698.8
373.23593	6812.3
375.25113	8166.9
376.43433	4023.9
377.23117	11815.5
377.24945	7818.1
377.26746	6332.4
379.22647	15454.4
379.26328	9660.9
379.30075	6485.1
381.24176	12084.1
381.27988	10039.8
383.22012	6378.6
383.25806	8788.8
385.23657	21692.3
387.23096	7433.0
387.25092	7455.5
389.23175	12427.9
389.2832	13452.8
391.29916	11684.5
393.22607	10905.5
393.27808	13345.3
394.28262	5512.7
395.2572	7816.4
395.29398	8250.0
397.2359	17727.7
397.27344	8254.9
399.28888	5828.7
401.23114	6638.3
403.24817	12112.8
405.24084	14907.2
405.27966	10514.2
407.25891	7945.7
407.29419	58481.7
408.29865	10072.2
409.23465	4027.1
409.27515	5990.8
409.30936	14491.0
410.31281	5597.3
411.28995	13378.7
415.24783	23726.5
415.28409	3974.2
417.27829	5226.4
419.24097	3882.1
419.29379	11900.0
421.23544	4412.4
421.27353	12012.0
423.25241	62086.6
423.28857	17106.8
424.25491	7509.4
425.2659	7987.1
425.27277	7423.0
425.30511	41372.1
427.28183	4065.5
427.31979	10824.4
429.263	5561.7
433.27701	5348.4
433.30713	5465.0
435.23712	4786.2
435.28879	12423.8
437.26843	5226.9
437.30481	12026.7
439.24716	18945.9
439.28104	6942.2
441.26266	68721.0
442.2645	9476.9
443.28012	10690.7
443.31598	20133.2
445.3078	8157.2
447.27234	4926.4
447.34628	9850.8
449.30478	5101.6
451.32101	6086.8
453.30011	10853.3
455.28244	3636.4
457.25748	20418.6
457.29361	10869.1
459.27408	47980.0
459.32465	10983.9
460.27631	8155.5
461.28961	5548.3
463.32062	5895.3
473.3028	5512.5
475.26846	31074.5
477.28421	9656.7
477.33585	9746.5
479.31494	6524.8
481.33118	6529.7
485.34229	7886.4
487.2832	11074.9
487.31659	7359.3
489.2999	7348.4
491.35181	5062.5
493.27832	4844.8
499.35553	4551.1
501.33228	5203.6
503.34952	12362.3
505.29321	29014.4
506.298	4932.9
507.30994	13920.8
509.32718	6815.2
513.33508	8599.2
515.29645	5361.4
519.35077	3958.0
521.36328	22608.4
523.30505	34888.9
523.33942	8583.7
524.30951	5198.3
525.31799	9742.4
525.37183	4522.6
527.33618	6770.3
531.34589	11747.0
533.36078	7771.7
534.36926	4183.1
535.37762	23049.1
539.37073	8511.4
541.31464	24815.0
541.35626	4466.2
543.38293	19696.1
544.38501	4694.4
549.35614	9769.4
551.37219	9326.3
553.35071	5668.8
553.38934	17559.7
559.32739	14142.8
559.37262	4862.0
561.39288	11914.3
565.35248	7497.5
565.39374	4281.4
567.36761	7640.1
569.38263	5410.5
571.39935	11825.8
572.4054	5477.8
573.34424	5758.3
577.38611	4660.4
579.4035	9335.7
585.38391	4496.3
589.38715	9708.6
593.39374	6110.9
595.35614	5210.6
599.40625	10380.6
607.3999	11746.1
617.42047	6837.3
619.43414	4965.3
623.39557	6590.3
625.40845	11942.1
627.44391	5334.1
629.36957	6521.4
629.41461	6929.4
635.4278	12781.8
637.42053	8007.6
647.4295	23008.8
655.43488	16805.3
663.42694	9656.5
665.4444	23467.7
666.43909	4645.7
673.44409	21404.5
677.45813	5147.5
683.45044	15916.1
684.45374	9244.3
687.46613	4672.8
691.4552	15580.3
692.45917	6988.5
695.4671	5121.6
707.45453	5112.7
709.46344	7772.6
713.47827	11450.5
714.48077	6205.2
729.4715	6589.8
731.4892	7571.9
733.4693	4398.3
747.48254	10153.1
748.48596	4378.3
749.49463	5932.9
757.50098	5865.2
759.47614	5399.9
765.49554	13527.6
776.51746	4112.3
781.53705	5887.0
783.51544	8599.2
801.52899	12416.0
803.51001	5535.2
807.50409	8102.9
811.53168	6063.6
819.53955	15201.6
820.55524	4577.0
829.53961	23594.6
830.5376	8532.7
833.51508	5245.5
837.55365	6481.8
847.54865	46960.8
848.55157	14441.9
855.56219	4791.9
857.5545	5323.1
865.56049	104248.2
866.56317	35661.9
883.57098	200748.1
884.57538	59773.3
901.5813	177803.1
902.58484	44966.4
919.59204	116118.2
920.59436	34956.1
937.60229	53010.5
938.60706	18142.9
955.61212	18388.7
972.46399	5294.9
973.62079	8185.2
1036.64868	5206.3
1045.62415	6150.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050U
PEPMASS=1270.674542
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 843.4055) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050U
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050U
SCANS=4427
ADDUCT=[M+H]+
EXACTMASS=1269.667241823386
FORMULA=N/A
SPLASH=splash10-00kr-0941000000-3c50e247c31233eac36c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.05353	3304.0
103.05434	11968.2
105.03364	8041.8
105.07	134189.7
107.04924	99255.4
107.08563	110210.9
108.08894	5666.0
108.40189	2753.9
109.02852	6172.0
109.06497	61014.4
109.10126	38666.0
110.06831	3819.4
110.10453	3614.7
111.04424	20221.1
111.08053	20996.2
113.02338	7884.7
113.05974	14706.2
113.09603	6729.7
115.03912	4254.0
115.05432	28075.5
115.07558	3828.1
116.06216	3926.7
117.06999	121038.8
118.07332	4206.9
119.04934	10839.7
119.08155	6169.0
119.08566	103669.2
121.02836	12096.1
121.06487	77630.8
121.10126	94202.7
122.06817	4830.4
123.04412	105202.0
123.08052	55232.4
123.11686	11237.4
124.04755	4169.8
125.0234	6152.8
125.05986	51385.2
125.09621	18527.5
126.06292	2961.7
127.03912	9761.1
127.07542	5402.3
128.06219	25754.3
129.05473	10259.0
129.06996	99981.9
130.07333	5736.9
131.04929	69213.6
131.08565	130805.2
132.08888	6802.2
133.06491	93370.7
133.10123	68858.6
134.06837	4128.6
134.10466	6866.9
135.04411	12781.8
135.08052	171790.1
135.11685	37959.6
136.08383	5777.4
137.05995	35925.2
137.09619	67227.9
137.13286	4886.6
139.03908	38353.7
139.07542	28935.1
139.11172	25367.9
141.05467	31930.9
141.06992	55323.4
141.09117	7614.7
142.0779	7593.9
143.0491	5736.7
143.07034	15942.4
143.08565	88149.3
144.05687	5133.1
145.04968	12367.4
145.06497	78109.5
145.10132	97255.7
146.08133	16041.2
146.10422	3914.5
147.04417	21576.3
147.08057	86104.6
147.11702	41824.0
148.08362	4436.9
148.12029	5159.2
149.05983	78928.1
149.09627	41024.2
149.13278	12629.8
151.03912	19165.1
151.07556	37441.6
151.11198	12614.5
152.06248	6137.3
153.05453	5144.3
153.06992	22127.4
154.07779	6433.4
155.04947	4560.8
155.07042	76486.5
155.08566	91247.3
155.1068	12220.2
156.09407	4947.4
156.60092	3041.5
157.06502	41094.6
157.10136	98383.3
159.04437	4465.9
159.08066	96618.2
159.11705	60764.1
160.08383	4372.4
160.12007	3393.7
161.05992	23981.8
161.09618	38102.2
161.13257	60436.0
163.07544	52331.4
163.11179	24574.5
163.14819	28227.1
164.15121	3072.0
165.0549	79512.7
165.06992	25541.1
165.09119	18644.3
166.07832	6566.0
167.07047	208147.7
167.08554	65272.9
167.10692	4007.2
168.0741	7111.4
169.06519	16303.9
169.08589	13721.1
169.10133	82520.7
170.10487	10637.1
171.06534	4439.6
171.08058	80054.5
171.11687	63629.8
172.08408	5043.0
172.12012	5317.3
173.05983	16185.8
173.09625	59075.9
173.13266	66281.1
174.13596	6048.9
175.039	9620.7
175.07562	22854.4
175.11206	28696.9
175.14819	15242.3
177.05507	3718.1
177.09122	20985.7
177.12747	10552.9
178.07787	3263.1
179.07037	10403.4
179.08583	43714.0
181.06488	12537.2
181.08607	80020.8
181.10121	70685.1
182.10394	4894.1
183.06548	44323.5
183.08058	52381.4
183.10143	5218.5
183.11699	68853.2
185.05984	5960.9
185.08101	245315.8
185.09578	47190.7
185.13263	49995.9
186.0844	6563.7
187.07549	17660.5
187.11185	37027.8
187.14825	51296.7
189.05475	5572.0
189.091	18297.4
189.12752	37421.0
189.16402	9192.5
190.07773	3762.4
191.07033	25934.0
191.08557	20257.1
191.10672	25277.9
191.14302	24637.9
193.08655	29530.9
193.10115	64829.2
193.12303	5225.0
193.15903	4219.1
195.06531	6899.8
195.08067	26195.6
195.10173	9852.8
195.11688	61799.7
196.11993	4139.5
197.0817	3488.4
197.09622	41769.7
197.13251	49012.0
198.13574	5358.5
199.07545	19703.4
199.09679	26370.5
199.11163	38804.8
199.14813	36494.9
201.07642	17219.5
201.09103	55443.8
201.12741	21795.5
201.16362	17153.9
202.09505	4422.6
203.09222	37949.7
203.10628	19727.4
203.14357	16005.2
204.09375	5491.2
205.08601	13346.4
205.10127	36552.8
205.12274	4526.6
205.15868	5421.8
207.08093	15560.6
207.10172	12458.7
207.11702	57127.2
209.08093	10069.2
209.09631	41150.8
209.11743	7310.5
209.13266	42588.5
210.13631	3176.0
211.07568	7315.3
211.09669	30183.5
211.11182	40769.5
211.14825	26383.6
212.1156	5781.6
213.09128	13123.6
213.1277	30068.9
213.16371	15366.8
215.07027	4802.6
215.08647	4951.0
215.10683	28027.6
215.14342	14074.9
216.09346	4064.0
217.08603	16756.9
217.10046	19916.6
217.12233	17352.0
217.1593	10496.8
218.10942	4930.1
219.08043	4693.3
219.10182	69642.7
219.11719	52020.6
219.13782	3796.4
220.10539	6073.6
220.12337	3679.3
221.09663	20165.4
221.11765	3874.8
221.12288	3624.6
221.133	42347.8
223.0759	7767.3
223.112	62986.0
223.14844	28241.1
225.09126	19248.5
225.11208	15023.4
225.12769	43030.6
225.16374	16296.2
226.13152	3389.2
227.09142	3753.0
227.10689	20520.9
227.14319	15770.3
227.17979	8178.7
228.1102	4262.4
229.08611	7998.0
229.10751	3902.4
229.12273	8816.6
229.15918	10045.1
230.10844	6843.1
231.10135	7007.3
231.11714	24854.0
231.13788	5186.4
231.17447	5132.8
232.12378	4788.9
233.09676	16413.3
233.11743	9569.9
233.13301	38169.4
233.15353	4215.3
234.14078	3651.5
235.07693	3083.5
235.09761	7663.8
235.11189	32170.0
235.13326	8158.0
235.14828	32079.4
236.11578	3000.6
236.15396	3522.7
237.09096	11600.8
237.11238	102182.5
237.12749	30054.8
237.16432	22082.3
238.116	4619.2
239.10663	32161.8
239.14337	33072.1
239.17973	11688.3
241.08592	7722.0
241.1015	10295.4
241.12224	25035.0
241.15907	11374.8
241.19572	4056.5
242.12714	3294.8
243.10176	22475.9
243.11699	16875.1
243.13753	7951.4
243.17447	6833.8
244.10547	4534.2
244.12453	5149.3
245.09659	6585.5
245.1178	13135.4
245.13278	27392.5
246.14072	4372.2
247.11169	25681.6
247.14813	30993.4
248.11873	3918.7
249.08992	3143.9
249.11528	4659.1
249.12769	25957.7
249.16418	24784.1
251.1071	21931.0
251.12798	9838.7
251.14304	25081.1
251.17963	13468.6
253.08691	4453.0
253.10707	13494.2
253.12241	12039.6
253.15958	16459.0
255.10188	7812.2
255.1236	48233.3
255.13661	4564.0
255.17436	10211.3
256.12418	4466.7
257.0965	5439.5
257.11749	25298.3
257.13263	24045.2
257.1907	10898.2
258.13849	4241.2
259.09744	5641.3
259.11182	11998.2
259.13309	15957.9
259.14828	23179.3
260.15469	4513.7
261.1123	21339.8
261.12759	25563.9
261.16376	21408.7
262.1333	3809.5
263.10699	12742.4
263.12924	7112.5
263.14337	26778.4
263.18002	21939.2
265.12241	29874.9
265.15936	21249.3
265.19513	5049.1
267.10217	6088.0
267.11707	4623.3
267.13815	12915.0
267.17465	21621.4
269.11752	17463.0
269.13287	15932.1
269.19046	9922.6
271.11197	5404.3
271.13379	5748.5
271.14859	27268.1
271.20587	4896.4
272.11813	4583.2
272.15631	5048.6
273.12924	11455.6
273.15015	4850.4
273.16388	18526.0
275.10712	13889.1
275.12787	9656.3
275.14322	21821.3
275.17889	17444.7
277.12265	13880.9
277.14392	8929.5
277.15915	21504.8
277.19525	12756.7
278.12689	4012.6
279.10272	4320.7
279.12228	9435.4
279.13864	9347.6
279.17435	13167.0
281.11798	4446.8
281.13416	9635.8
281.15359	21483.5
281.19006	9713.5
281.22525	3391.0
282.14014	3812.9
283.09698	4329.9
283.11215	7194.6
283.13297	23200.6
283.14874	13750.3
283.16916	5733.2
283.20535	8099.7
284.15353	3361.7
285.1123	5252.3
285.12766	14423.9
285.14941	6453.3
285.16312	19377.2
287.12781	22524.0
287.14337	20341.9
287.17908	15547.4
289.12149	7518.9
289.15921	21564.4
289.19543	11108.4
290.16403	3977.1
291.13846	14486.6
291.17468	26607.7
291.2113	7837.1
293.11786	17381.1
293.13187	3706.6
293.15387	15797.0
293.19009	13740.5
295.13281	7251.0
295.15155	17969.0
295.16986	18032.7
295.20651	5582.3
297.12988	7586.1
297.14865	7038.4
297.16415	13350.1
299.14355	12776.4
299.17972	10947.4
301.1232	5371.9
301.14355	6112.0
301.15915	15294.3
301.19559	7983.6
303.13846	7286.3
303.17499	17560.2
303.21106	8578.9
305.12021	5050.2
305.13831	21788.8
305.15457	8560.8
305.1907	20216.7
307.13287	5364.7
307.14905	4671.4
307.17014	8179.6
307.20529	6739.2
309.12881	5442.0
309.14871	12701.4
309.16428	7683.2
309.18311	4078.9
309.48648	3785.4
310.17047	4971.8
311.12787	47153.7
311.14374	13090.7
311.16196	4274.2
311.1795	11927.6
312.13211	4425.5
313.12289	3757.2
313.14322	6838.1
313.15994	17196.9
313.19528	9847.9
315.13846	7856.4
315.17438	16812.6
315.21078	7907.9
317.15408	9224.8
317.19043	7829.0
317.22668	7458.4
318.19525	3762.7
319.13351	5765.7
319.16946	7225.0
319.20624	10447.9
319.23987	3626.9
321.14835	6867.0
321.16513	7522.0
321.22095	7911.2
323.14886	37017.1
323.16495	5940.1
323.18021	7744.1
323.19876	4379.2
325.12344	3985.4
325.14185	5442.0
325.16019	9140.4
325.19571	8983.2
327.13962	7288.3
327.17523	7004.9
327.2106	10211.4
329.13843	73857.8
329.15506	8555.8
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329.22638	4626.7
330.14127	6172.5
331.13367	4905.3
331.1521	4167.0
331.16928	8791.9
331.20532	4556.3
333.16602	4748.9
333.18518	20717.0
333.22156	3613.2
335.16376	5439.4
335.20078	5955.9
337.15872	6003.1
337.19504	8413.8
337.21603	4842.7
338.16586	3330.1
339.17477	12648.5
339.21124	7436.3
341.1597	51640.7
341.19073	9835.9
341.22681	5378.5
343.17001	9619.9
343.20599	9657.8
343.24249	5458.2
345.13104	3677.2
345.18539	7053.3
345.22076	7019.0
347.14862	60327.3
348.15247	7627.3
349.16168	8433.0
351.17587	6873.1
351.19418	5487.7
351.21295	5679.6
353.15372	7496.5
353.19165	7251.7
353.22736	4214.3
355.1701	5885.5
355.20645	10254.9
355.24078	3821.5
357.13098	4997.6
357.18567	9739.8
357.22122	8682.7
359.16824	14365.5
359.20105	11399.6
359.23575	5350.6
361.17874	5986.8
361.21603	7495.4
361.25125	3907.4
363.1756	7428.8
365.1586	32845.3
365.22592	6537.5
367.16995	6571.0
367.24222	5140.1
369.18439	10899.8
369.22147	7166.7
371.20151	7577.1
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373.18063	4847.8
373.25394	5408.9
375.1431	8173.9
375.19531	9737.5
375.23392	7208.3
377.1904	5699.7
377.21179	12121.4
379.20679	5835.5
381.18445	10754.9
381.22159	12244.7
381.25897	4194.3
383.16739	9157.0
383.20123	8766.6
383.23755	7067.1
385.1817	7653.9
385.25284	5104.4
389.18979	4440.1
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393.15393	17258.5
393.18018	3718.6
395.19934	4232.6
401.21057	7370.9
403.18817	5248.6
405.20569	5577.9
407.23761	7520.4
409.17731	4504.8
409.21716	7888.4
411.16507	4674.7
411.2338	7425.5
413.28665	3454.8
417.2403	4309.2
419.23853	6083.4
423.23474	4077.8
423.26837	5473.0
425.21133	4094.2
425.24789	7879.8
431.23413	3540.0
433.25348	4683.1
435.23038	8774.7
437.24789	7735.2
439.22702	6342.0
441.18875	4216.3
447.3457	6145.4
449.2478	5350.4
451.22531	4462.4
451.26636	4152.3
451.30002	5267.3
453.24277	4496.4
459.26901	3726.5
459.30515	3816.6
463.22827	4924.6
477.24261	7850.5
477.27612	3936.1
477.31653	4708.1
479.26117	3860.4
479.29617	3630.6
485.23398	4026.7
487.24655	5320.9
495.25406	6403.5
495.32651	13065.8
496.32745	3687.0
499.24976	4831.7
513.26422	5309.4
513.33734	3989.7
515.29279	4668.4
523.28271	5466.2
527.2937	4272.7
531.28699	4289.1
540.59186	3708.9
545.30511	5403.3
555.32782	4097.6
581.34015	5419.8
599.35345	6635.9
617.36249	8664.0
625.36627	4674.5
643.37909	7731.9
661.31573	7034.1
661.38995	7624.8
662.38928	4434.8
675.40613	5936.6
679.32642	8914.8
680.32922	4980.1
687.36041	4902.9
697.33606	22188.2
715.34741	19993.5
716.35449	7465.5
733.35669	13143.2
751.3717	6323.8
769.37994	8934.5
841.46765	6476.2
859.47894	15335.3
860.48218	4202.0
877.48358	10633.7
878.49683	3975.4
895.49902	10378.8
913.51172	9385.6
919.51239	4779.4
931.52325	17688.4
932.45398	5304.8
932.53558	4615.6
963.49915	5310.9
964.50049	5035.6
981.51129	10611.1
999.52185	12149.2
1017.53564	11640.9
1035.54248	10155.7
1036.15955	3971.9
1053.55054	5071.2
1193.62195	3624.9
1210.41528	4094.1
1314.27893	3792.1
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050V
PEPMASS=1286.704706
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 859.4357) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050V
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050V
SCANS=4428
ADDUCT=[M+H]+
EXACTMASS=1285.697405613642
FORMULA=N/A
SPLASH=splash10-03ea-0964150000-a3587ca72017e69b922b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
105.06995	31938.8
107.04927	7608.6
107.08555	26249.0
109.06479	5469.8
109.10119	37799.2
111.04418	4747.5
113.02332	9850.4
113.05956	7990.9
115.0544	3332.3
117.06986	35018.9
119.04893	3131.9
119.08552	31760.5
120.25452	2553.7
121.06477	14792.2
121.10123	23198.7
123.04391	21368.2
123.08034	10564.1
123.11672	19859.1
125.05966	7505.1
126.91185	2800.2
127.03826	2699.5
128.06221	3387.1
129.06973	29451.9
131.08557	39783.4
133.0647	11866.4
133.10132	17153.2
135.08041	5251.3
135.11673	16302.5
137.05951	13018.8
137.09593	2714.1
137.13251	3930.8
139.03891	76079.5
139.07515	2988.1
141.05458	35079.9
141.0699	12076.5
141.65436	2644.1
143.08553	20932.8
145.0648	13641.4
145.10118	21801.6
147.04439	3731.1
147.08031	20065.9
147.11679	31260.7
149.05981	24565.8
149.0959	3542.2
149.13246	23224.0
151.07541	3019.4
153.0696	4239.2
155.07005	23647.3
155.08582	19112.1
157.06488	4752.3
157.10133	22870.3
159.04399	4419.1
159.08041	5705.6
159.11659	20702.6
161.05981	7224.9
161.09589	5456.6
161.13252	28824.0
163.07541	20087.6
163.14796	12734.3
165.05467	35140.0
165.09099	35816.5
167.07031	52629.4
167.08572	18302.9
168.07373	3186.6
169.06474	3662.5
169.10126	17503.3
171.08034	10778.0
171.11668	18134.1
173.05994	3963.9
173.09608	10949.0
173.13239	15615.2
175.07535	11175.9
175.14815	22296.0
177.05469	9908.7
177.09097	2635.4
177.45793	2719.3
179.0853	13717.2
179.179	2925.1
181.06403	3751.5
181.08652	6190.9
181.10121	21247.0
183.0652	32912.7
183.08026	7124.2
183.10155	15327.3
183.11668	11601.5
185.08052	17853.8
185.09586	10074.0
185.13234	16272.9
187.07521	3820.5
187.11092	3480.9
187.14832	17760.4
189.09138	6950.0
189.16298	2749.5
191.07022	14848.8
191.08521	5653.1
191.10664	3949.4
191.14293	6083.9
193.08601	3219.3
193.10081	12589.1
195.11664	14776.8
197.09607	6304.5
197.13234	10445.2
199.07526	8521.7
199.11203	5441.5
199.14769	16586.1
201.09102	4792.8
201.1274	4784.8
201.16377	54079.1
203.1794	4016.7
205.08597	4963.3
205.10114	16029.9
207.06499	3953.8
207.08054	3982.1
207.10155	11475.2
207.11664	11063.4
209.08089	18141.8
209.09581	4778.2
209.13225	6065.0
211.07536	4542.0
211.09656	4858.3
211.11198	7622.3
211.14789	11335.0
213.09111	8258.5
213.12761	4499.3
213.16377	10649.0
215.10686	7124.1
215.17845	3372.0
217.08617	4564.4
217.10118	5860.7
219.10176	5560.8
219.11678	13339.3
221.09621	8439.9
221.13269	11778.4
223.09645	3245.2
223.11168	10308.9
223.14812	9627.3
225.12753	7660.8
225.16418	20944.2
227.06953	3026.3
227.10654	7697.4
227.17929	15843.8
229.12201	5080.7
231.10162	8253.1
231.11702	5564.0
233.08095	4737.4
233.09608	5793.6
233.11758	3116.0
233.13249	8422.5
235.09653	44937.8
235.11188	9552.3
235.14792	5069.8
237.12637	3715.4
239.10699	11004.2
241.12247	22175.5
241.15894	2959.4
241.19508	21948.8
243.10176	6720.4
243.11659	3765.8
245.13231	9223.6
247.11224	7293.4
247.14841	6440.7
249.09079	5705.0
249.1127	3252.8
249.12721	8610.5
249.16289	4250.0
251.10687	11970.7
251.14314	4516.7
251.17955	13384.1
253.10732	66203.7
253.12128	6864.3
253.19507	8349.3
254.10971	4492.9
255.10211	3584.3
255.13763	3656.7
255.17676	2885.6
257.09656	3354.7
257.11737	6051.7
257.13263	5118.4
259.09644	20121.1
259.11057	5158.5
259.14789	9052.2
261.112	9056.3
261.12668	4409.4
261.1637	3679.3
263.10678	5694.9
263.14273	8405.8
265.12244	10908.1
265.15848	5053.7
265.19473	5516.7
267.13803	11904.7
267.17453	3794.5
269.11603	4019.3
269.15262	5044.9
269.1897	18153.1
270.19412	2849.8
271.13281	7074.4
271.20575	8348.5
273.11288	5814.4
273.12726	5547.8
275.09116	5916.3
275.12784	3997.4
275.14224	6613.5
275.17911	10187.1
277.1076	5748.6
277.12256	10422.9
277.19516	10960.9
278.2934	2597.3
279.12271	5693.0
279.13791	7349.0
279.17532	3567.2
281.11743	6179.8
283.13297	4910.3
285.16446	4047.2
287.09195	7123.2
287.12729	4949.3
287.14172	3313.6
287.17947	3204.1
289.12344	3706.4
289.14389	5071.0
289.15915	4870.9
289.19525	5818.1
291.13773	11261.8
291.17426	5170.7
291.211	9026.9
293.10172	5205.6
293.1893	12533.2
295.13284	6853.6
295.20602	7470.9
297.14828	4554.8
299.12735	4653.2
299.1626	2990.4
299.17892	6263.5
301.15854	3747.0
301.1951	5884.4
303.0853	5281.6
303.13861	10377.7
303.1745	5630.7
303.20963	3022.7
305.10205	17645.6
305.11768	4057.9
305.13708	2932.6
305.15363	5002.1
305.19089	4740.5
307.14841	3070.5
307.16849	3028.8
309.14798	19641.0
309.2215	3928.2
311.11124	3564.2
311.16327	4284.7
311.20047	53055.3
312.2045	3948.4
313.12201	3722.1
313.14282	4437.9
313.21503	3146.5
315.1232	4134.6
315.1748	4505.8
315.21133	5759.5
317.15591	3924.5
317.19052	4525.3
319.13293	6864.7
319.16812	5435.8
319.20554	17545.3
321.09665	7206.5
321.1489	4609.1
321.18524	17379.1
323.1116	18528.1
323.12766	3616.2
327.13892	5213.5
327.15802	25819.9
327.1745	3124.1
329.15372	6428.1
329.21057	3892.2
331.16943	3577.8
333.11176	4048.7
333.14871	4084.0
335.16357	3131.1
335.20035	9621.6
335.23663	8683.5
337.14319	4978.8
337.17996	3191.8
337.21576	10732.0
339.15781	4482.3
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341.15527	3634.9
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343.20569	4231.0
345.14868	4897.8
345.18524	4125.3
345.22119	4003.5
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347.16452	5857.6
347.20001	9711.0
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353.15454	3558.4
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359.16418	3994.9
361.21603	16595.5
363.16	4203.1
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363.23148	5368.8
365.13852	10740.8
365.17554	3598.4
365.21167	11686.5
371.16492	4873.9
373.2153	4826.6
373.2529	4107.3
379.15158	3418.9
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380.22943	9504.9
381.2045	6054.8
383.14825	13912.3
383.22183	9431.4
387.16113	3712.8
387.19525	4692.3
391.15466	3887.6
397.23679	66587.1
398.2406	6939.7
399.23264	4908.2
401.15787	18953.6
403.2251	3571.6
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409.16431	4231.5
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413.24792	5005.1
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419.16934	10311.6
427.17441	4313.8
431.25711	5193.0
435.18137	3448.1
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441.24304	3930.3
449.19785	4277.8
449.23315	4018.0
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457.20026	5987.8
457.27396	7500.9
459.25201	7606.0
463.2626	8007.8
467.25708	4224.2
475.21002	9560.5
475.28555	17479.3
477.26208	4396.0
481.2739	13127.0
483.28809	12149.7
485.26755	6004.7
491.2569	10981.2
492.37357	3354.1
493.22205	11885.3
493.29492	12667.4
499.28268	15301.7
500.28525	5895.0
501.29993	20918.6
502.30206	5400.2
502.44339	3342.5
503.27832	5798.5
509.2677	41996.3
510.272	7422.5
511.23096	12625.7
517.29724	6265.0
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520.31439	3128.6
526.41565	3155.4
527.27924	66382.2
528.28064	8037.9
537.32172	4782.2
545.28949	149188.0
546.29327	19363.0
549.28381	7750.3
563.30029	266653.4
564.30328	46184.7
567.29431	7530.5
581.3111	187202.0
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599.32117	39982.2
600.32556	7053.7
617.3313	11318.2
648.86737	3025.5
750.91266	2882.6
921.1889	3145.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050W
PEPMASS=1301.813685
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 874.5447; sirius atomic difference: 45C, 78H, 16O) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050W
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050W
SCANS=4429
ADDUCT=[M+H]+
EXACTMASS=1300.806385267437
FORMULA=N/A
SPLASH=splash10-0c2i-0952010000-4287300005c22e5fc0f9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
100.87655	3253.9
101.05992	3329.9
103.05427	14274.7
105.03375	4867.0
105.06995	188915.5
105.22979	3354.5
106.0733	7087.5
107.04922	118337.6
107.08558	365447.2
108.08897	11465.1
109.06487	192535.0
109.10124	146405.1
110.10464	6424.8
111.04412	9774.2
111.08051	82700.7
111.11692	7187.3
113.05963	14219.4
113.09616	10442.5
115.05441	23741.6
115.07553	9015.2
117.06994	172044.6
118.07333	8033.6
119.04914	18598.8
119.08559	171413.8
120.08904	7718.9
121.02859	7012.5
121.06484	84035.5
121.10124	216994.1
123.04408	13117.9
123.08047	67102.0
123.11687	115901.0
124.12013	4158.9
125.0598	41217.1
125.09622	32461.1
127.07537	30478.7
127.11166	7323.6
128.06198	19012.1
129.06995	95531.9
129.09105	4641.9
131.04927	45440.4
131.0856	209962.5
132.08908	6472.8
133.06487	102724.5
133.10123	168435.0
134.10446	11288.9
135.04434	4420.9
135.08047	111971.0
135.11687	78853.3
136.08382	4431.6
137.05966	24764.6
137.09624	57011.5
137.13255	431657.2
138.13586	17872.8
139.07544	28183.4
139.11182	37419.6
141.06975	42873.3
141.09097	19701.4
142.07797	7055.0
143.07025	7675.6
143.08565	142595.0
144.05728	4678.3
144.08902	8437.9
145.06488	57430.7
145.10126	180250.8
146.10448	6205.7
147.08055	80255.5
147.1169	111482.1
148.08374	4609.6
148.12004	4585.8
149.0596	16861.3
149.09621	82533.6
149.13261	168619.8
150.09949	4540.6
150.13582	7782.9
151.0755	38813.1
151.11183	39777.0
151.14862	8012.2
153.05486	4793.3
153.06996	16713.5
153.09114	45387.7
153.12747	9092.8
155.07024	3840.1
155.0856	89443.0
155.10674	11872.7
156.08899	8109.3
157.0596	3411.3
157.06491	89732.6
157.08604	7534.2
157.10132	122037.0
158.06779	5861.4
159.08058	84235.5
159.11693	106795.3
160.08374	4248.4
160.12024	4735.2
161.05989	11787.7
161.09621	84996.2
161.13264	60090.7
163.07547	25135.3
163.11174	55743.0
163.14822	105910.7
164.15175	5646.9
165.06982	18608.0
165.09109	35489.2
165.12091	7111.7
165.12753	82465.9
166.09464	3991.6
166.13074	4180.6
167.07056	7019.6
167.08566	40414.4
167.10704	24496.5
167.14314	30655.6
169.06491	12479.8
169.08615	17581.9
169.10112	67068.1
169.12221	12914.3
171.08057	48689.0
171.10161	12818.6
171.11694	81418.2
173.05977	11754.3
173.09621	97117.3
173.1326	115176.9
174.09946	5014.1
174.13602	5745.8
175.07545	120214.6
175.11179	81246.0
175.14824	116619.6
176.15163	5352.9
177.05475	25026.9
177.091	75287.2
177.12746	33906.2
177.16383	9313.6
179.07016	9783.1
179.08566	21093.9
179.1067	67669.4
179.14322	10081.4
181.06514	8172.4
181.08684	3748.8
181.10127	48717.4
181.12248	11122.3
183.08055	108283.3
183.10175	15906.1
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184.08385	6272.2
185.05992	4296.0
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186.09976	9974.6
187.07538	16748.1
187.11174	66618.8
187.14815	44192.4
188.11497	4522.6
189.09103	36493.5
189.12749	54693.5
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213.12746	61577.3
213.16385	27494.0
215.10658	16515.8
215.14342	61403.8
215.17932	33761.0
216.14857	4127.9
217.08629	11253.6
217.10136	9359.9
217.12242	26369.5
217.15887	48843.7
217.19524	8173.5
219.10181	74480.1
219.11711	19632.9
219.13808	12596.5
219.17451	19227.5
220.1058	5499.9
221.09628	12745.0
221.11758	39632.0
221.13278	42212.7
221.15381	7750.6
223.11215	42958.2
223.1331	217364.0
223.14836	35934.3
223.16983	4366.6
224.13652	11330.7
225.09126	6501.0
225.12759	43576.7
225.16376	30294.6
227.10745	19618.4
227.14326	27500.5
227.1796	63462.2
228.18434	6149.6
229.1228	30051.3
229.15884	23288.9
229.1954	12232.8
231.1169	16293.0
231.13815	42253.5
231.17438	13747.6
233.11784	7827.2
233.13304	19089.9
233.15382	33446.1
233.19006	22410.3
234.15607	4099.2
235.11186	15257.6
235.13338	26604.8
235.14969	26998.3
235.16948	112693.0
236.13615	3923.3
236.17255	5730.5
237.09119	5126.9
237.12781	26461.8
237.14888	4436.4
237.16393	20028.8
239.10706	18139.9
239.14314	54976.4
239.17946	12569.6
241.123	67320.6
241.14362	104921.5
241.15868	29831.4
241.19521	25354.4
243.10173	3692.9
243.11708	5651.3
243.13811	46407.4
243.17439	29251.3
245.09607	3909.2
245.11758	12053.8
245.13316	10834.4
245.15334	23971.8
245.19034	28436.8
247.1125	6949.5
247.13315	15115.1
247.14827	21053.6
247.1696	8966.1
249.12811	26676.7
249.1489	21229.5
249.16396	28788.1
249.18439	5668.0
250.16853	3981.7
251.10716	10440.0
251.14304	30270.9
251.16606	7610.4
251.17981	31088.1
251.2001	5038.7
253.12231	14597.4
253.14415	12578.0
253.15898	22693.1
253.18022	12534.0
253.19525	29549.5
255.13794	39768.6
255.17433	7593.1
255.21091	12898.4
257.11774	12044.1
257.1329	8655.1
257.1539	56338.2
257.19003	14787.9
259.11105	6060.7
259.13303	39357.9
259.14844	14066.4
259.16861	25099.7
259.20557	13383.9
260.13644	5676.8
261.12775	9306.8
261.14868	14407.9
261.164	12768.5
261.18494	20345.5
263.10748	5028.0
263.14362	16715.5
263.16479	12495.2
263.17996	13959.9
263.20111	7387.2
264.18414	4600.7
265.12234	14521.5
265.15909	28072.2
265.19525	11644.4
267.13794	56343.2
267.15994	8000.3
267.17453	29468.8
267.21057	21061.4
269.15381	49755.4
269.19003	48195.3
269.2262	5012.6
270.15707	6020.4
270.19379	5611.2
271.13348	7620.9
271.14832	11344.8
271.16956	14110.7
271.20612	23662.6
273.14822	9712.5
273.16385	15763.6
273.1853	6155.7
275.12918	5447.8
275.14328	12029.1
275.16446	54288.8
275.17923	10810.4
275.20087	26000.6
277.12238	7582.9
277.1445	6388.0
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277.18048	12227.1
277.19513	9523.9
277.21637	6610.1
279.13803	8454.6
279.16013	6522.6
279.17471	10634.1
279.19641	8277.4
279.21072	8315.4
281.11707	3971.7
281.15332	23662.9
281.19003	9682.4
283.13321	11303.9
283.14749	5478.0
283.15475	4351.4
283.16928	35231.1
283.20572	4480.1
285.14877	64023.1
285.16336	7284.1
285.18509	34815.9
285.22113	20945.0
287.14297	6612.1
287.16446	30402.8
287.20071	39918.4
288.16785	5435.4
289.14468	4361.9
289.15894	10449.0
289.18112	4645.2
289.19592	5540.1
289.21637	10344.4
291.13788	8883.3
291.17413	24774.2
291.21085	4926.7
293.15369	28699.9
293.1752	32607.9
293.18979	5799.7
293.21106	4905.6
294.15784	4214.9
295.16968	25337.3
295.20541	19812.8
297.1489	7845.9
297.16464	6107.9
297.18442	6781.6
297.22134	14990.5
299.14883	5276.0
299.16449	34963.0
299.17963	6905.1
299.20065	9831.5
301.14505	16331.6
301.15964	9164.1
301.18036	15419.2
301.19598	4767.9
301.21713	9670.9
303.13947	6415.8
303.15924	17814.4
303.1749	10246.0
303.19589	15829.1
303.23129	5857.0
304.16315	4764.1
305.15283	8568.5
305.17429	6932.1
305.19077	7755.4
305.21094	7819.9
305.22696	5162.9
306.23376	4836.8
307.13391	4458.0
307.16934	15485.1
307.20587	5364.2
307.24173	11163.4
309.14874	8811.1
309.16663	7924.1
309.18408	23917.5
311.16455	47307.0
311.1824	8336.0
311.20114	14934.1
312.16681	5102.8
313.17944	18059.3
313.19714	5529.9
313.21661	14868.7
315.1395	4923.1
315.17496	9817.1
315.21179	7590.8
315.23218	13426.3
317.17435	9710.0
317.1908	19971.6
317.22739	5746.9
319.16922	27784.1
319.20578	11374.9
321.16858	5072.1
321.18533	12227.1
321.22256	5620.6
323.16507	7419.5
323.20218	7452.1
323.23712	42244.7
324.24518	6749.2
325.17981	14744.4
325.19653	6315.4
325.21454	5317.5
325.25281	9222.0
327.15891	8221.6
327.19391	17018.5
329.15573	7437.8
329.1748	84356.5
329.19263	8136.1
329.22791	5472.2
330.17828	8092.0
331.17068	4798.8
331.18903	5098.3
331.20755	8168.5
331.22742	10927.5
333.1853	15106.4
335.16464	8852.3
335.20071	17707.4
335.23715	7720.3
337.17999	45863.2
337.21625	7447.2
338.18387	5269.8
339.15787	4316.9
339.19507	7787.8
339.23224	9271.4
341.09824	4129.7
341.19113	6048.1
341.2478	185538.4
342.25092	24247.2
343.17184	7138.5
343.18884	6247.0
343.20663	14963.4
343.2637	6719.2
345.18552	12138.5
345.20493	7541.3
345.22369	8557.5
347.20154	8066.7
349.21609	7526.8
349.2363	6919.6
351.19556	13577.7
351.23163	4243.4
351.2681	5414.4
353.172	8444.6
353.19061	11276.2
353.21082	8373.5
353.24783	11449.8
355.18973	35905.1
355.22717	11370.9
357.1864	5066.8
357.24292	10540.9
359.20181	7204.7
359.25821	199902.2
360.26154	14092.6
361.21674	27721.5
363.1958	37515.3
363.23227	8570.7
365.19104	4431.1
365.21063	8470.9
369.20618	13263.2
369.25906	4135.1
371.20203	27885.5
371.22159	7916.2
371.25787	16494.7
373.20004	29491.6
373.22049	3557.0
374.20303	4999.8
375.23145	7406.2
377.21133	19966.5
377.26889	57793.9
378.21613	4688.1
378.27258	4667.3
379.2262	23101.6
381.2056	51255.9
382.21063	10855.4
389.21133	82587.6
389.26828	7128.0
390.21567	11820.5
393.20654	7543.0
393.242	6836.9
393.27985	10247.6
395.22165	43204.7
396.22647	5455.6
397.23749	7169.9
399.21582	40149.0
403.22711	5964.5
403.26334	5420.2
407.22186	163742.0
407.27948	7012.3
408.22446	19823.0
411.21613	8072.3
411.2897	13912.9
413.23175	38147.7
415.25043	5071.7
417.22784	13022.2
421.27448	6975.0
425.23224	219356.4
426.23495	20583.3
427.22638	7810.6
431.24176	6327.4
435.259	3418.5
441.27808	5022.8
443.24295	132441.5
444.24564	16689.4
447.34726	13143.7
455.28085	10301.7
459.25266	7337.0
461.25327	39660.3
465.30042	10507.0
471.28882	7617.3
476.07712	4812.4
477.26401	9900.2
477.2977	5103.2
487.28427	9068.6
489.30096	13062.4
495.27704	7017.4
497.34308	9487.2
503.3158	4170.6
505.29605	12138.9
507.32739	26779.4
508.32739	4699.0
513.28583	4450.8
515.35272	7942.7
516.3537	5705.5
517.33252	8132.4
525.33722	81862.9
526.33948	17270.7
543.34723	286040.5
544.35089	43965.8
561.35779	463678.3
562.31714	5264.3
562.36078	79055.7
579.36829	246415.5
580.37225	50949.1
597.32953	5841.6
597.37866	113993.1
598.38281	18153.8
615.3902	36631.2
616.39209	6574.4
633.40015	60097.2
634.40399	7907.4
1121.73828	4900.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050X
PEPMASS=1302.740144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 875.4711) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050X
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050X
SCANS=4430
ADDUCT=[M+H]+
EXACTMASS=1301.732843642628
FORMULA=N/A
SPLASH=splash10-01ot-0943150000-3e31fb34dd79958a2904
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
104.57298	2400.1
105.06995	15955.1
107.04909	5866.4
107.08539	9965.5
107.70996	2428.7
109.06482	4741.8
109.1011	11463.8
111.08027	2432.3
113.02304	2289.4
117.06984	20070.9
117.47411	2685.6
119.08549	14333.4
121.0648	3101.5
121.10113	9421.0
123.0439	7185.3
123.08049	3199.0
123.11685	5822.8
128.06187	3352.8
128.0705	4132.2
129.06976	17046.3
131.08551	10863.1
133.0648	3488.0
133.10098	8235.9
135.08049	4096.3
135.1165	4793.1
139.03891	51516.1
141.05453	11726.4
141.06982	6060.2
143.08537	7910.8
145.10104	10495.2
146.08116	33132.5
147.08025	9927.7
147.11667	5695.5
149.05966	9758.9
149.13235	10145.2
151.07555	2865.5
155.06996	4859.3
155.08537	8902.8
157.10114	9065.7
159.11673	7635.5
161.13232	7823.8
163.07561	4608.5
164.09158	6373.6
165.05464	6947.0
165.09099	12225.0
167.0701	28191.4
167.08548	6925.1
169.10117	9517.0
171.08046	3494.3
171.11682	7612.0
173.05898	2554.0
173.09593	2355.9
173.13251	4816.2
175.14798	14472.1
179.08572	2992.9
181.08582	3566.2
181.10123	7514.1
183.06506	10196.0
183.10153	6542.3
183.11678	5320.4
185.08075	8690.4
185.13213	4579.6
187.07573	3120.1
187.14786	4024.1
191.0699	3656.4
193.10101	4798.4
195.11679	6727.7
196.70486	2573.9
197.09598	4980.1
199.11093	2867.4
199.1474	3598.0
201.09042	3328.5
201.12691	2739.7
201.1638	14194.2
205.10109	4816.4
207.10149	5226.5
207.11685	4767.6
209.08054	6285.2
209.13258	3560.9
211.11226	2472.5
211.14815	4669.5
213.16347	5201.4
215.10713	3919.4
217.0863	3453.3
219.11685	7113.8
221.13252	4219.4
223.11169	3508.2
223.14818	4244.9
225.16333	3856.3
227.10678	3948.8
227.1795	6564.4
233.09641	2790.2
233.13242	4807.4
235.09631	22079.5
235.14763	3808.6
237.16356	3887.3
239.10619	2924.2
241.19493	8719.3
243.1162	3102.8
243.13908	2792.4
247.14825	2740.9
249.12708	5661.5
251.17899	4772.4
253.1068	16719.6
253.12065	3883.1
253.19519	4717.5
257.11737	2484.3
259.09552	3233.3
261.11261	2981.5
265.12225	5522.8
265.1944	2668.8
267.10123	2578.0
267.13788	3934.4
267.21204	2607.1
269.11758	3232.4
269.18994	4800.9
275.17899	3934.6
277.1214	3161.7
277.15872	3299.7
277.19504	4124.9
279.13806	2673.8
281.1535	4767.1
287.12769	5110.7
291.13791	3812.8
291.21078	4201.0
293.15375	2766.4
293.18958	6536.8
295.20544	3668.2
299.12781	2557.2
301.12253	3108.4
301.14261	3304.4
301.19595	3025.5
303.17377	5577.5
305.10233	6166.0
306.10538	2524.6
309.1485	6419.1
311.18387	2523.0
311.2001	15018.3
315.2088	3290.1
317.18893	3886.2
319.20523	4783.9
321.18472	5630.7
323.11179	5651.1
327.15933	13111.7
333.2215	5949.9
335.23691	4582.6
337.21594	4532.8
343.20459	2906.9
361.17944	2416.6
361.21548	8902.6
363.19547	3750.4
365.21146	4145.7
377.20819	2610.0
379.19119	3549.2
379.22653	31806.5
381.20602	3231.3
397.23715	59377.6
398.24017	10108.9
399.23175	2843.5
401.15894	3307.3
405.24341	3386.7
417.24179	4109.9
435.25201	6098.8
447.34674	2986.7
457.27344	3215.6
459.25339	4760.6
475.20975	5183.0
475.28488	4100.3
481.2738	6525.7
483.28937	3325.3
485.26779	3449.6
493.22287	5460.6
493.29456	5496.0
499.28482	2735.4
501.3002	13542.0
509.26694	11642.6
510.27225	5043.1
511.23312	4040.9
519.3089	7145.4
520.31293	3355.1
527.2796	26408.2
528.28064	4317.6
537.31799	5302.9
545.28955	47870.1
546.29218	9201.7
563.25824	5000.5
563.30023	86059.5
564.30432	18452.7
581.31055	66491.3
582.31372	14820.4
599.05267	2779.3
599.32062	28010.8
600.32477	4762.2
601.32642	3667.3
617.33234	5100.1
726.38385	4697.4
726.78851	3049.3
744.39069	4426.5
762.4043	24386.7
763.40668	8297.5
780.39142	2609.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050Y
PEPMASS=1315.829401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 888.5604) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050Y
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050Y
SCANS=4431
ADDUCT=[M+H]+
EXACTMASS=1314.822100626652
FORMULA=N/A
SPLASH=splash10-0a6r-0951010000-f6c73195d4bd1df0d4ea
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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1122.44104	7077.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB0000000050Z
PEPMASS=1329.843084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 902.5741) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB0000000050Z
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB0000000050Z
SCANS=4432
ADDUCT=[M+H]+
EXACTMASS=1328.835783854514
FORMULA=N/A
SPLASH=splash10-0a6r-0951010000-6ef6888b5786a20eae34
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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163.14809	239514.4
164.15169	7363.1
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167.10663	42914.0
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169.08577	25756.2
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171.08029	88771.9
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197.1321	86622.7
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227.17935	17376.4
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231.13792	88279.9
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233.12207	7321.4
233.13251	43783.6
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233.19008	24255.8
235.11185	9992.4
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237.12727	37218.7
237.16362	34014.4
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239.17943	44108.1
239.19954	6324.8
241.12244	97834.4
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249.14828	19222.3
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267.13791	102924.3
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275.12869	8209.4
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275.20032	51129.6
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277.19479	12005.2
277.21585	10249.5
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281.15381	45428.5
281.17422	11290.2
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281.22629	25112.6
283.1326	19858.9
283.14838	12400.2
283.16928	55146.1
283.20514	44725.2
285.14856	127056.9
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285.185	19023.4
285.22186	30036.6
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286.22464	7742.9
287.1423	9722.4
287.164	36143.2
287.17868	11899.1
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289.15854	18630.2
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293.18936	11191.6
293.21078	25644.6
293.22617	13152.7
295.16925	36192.1
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297.18414	13791.3
297.2215	11910.0
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301.15948	14975.6
301.17935	30932.8
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307.20547	7332.1
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309.22122	17986.3
311.164	82610.4
311.20102	9286.6
311.23611	17053.6
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315.23135	12731.9
317.1745	8125.0
317.19244	10879.0
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321.16837	8012.3
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321.25742	11657.1
323.1636	12351.3
325.1795	19916.4
325.19733	9855.3
325.21579	9970.0
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327.21335	7607.5
327.23093	30144.5
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331.18887	8177.4
331.20694	7801.1
333.18518	11447.1
333.22186	9528.4
335.20047	24038.2
337.17987	75894.8
337.25253	37088.0
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339.26828	24522.6
343.17026	11146.7
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343.20572	16522.0
343.2251	6466.1
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347.20181	10578.4
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349.17877	12502.4
349.21674	8699.7
351.19614	28704.1
353.17285	8817.1
353.21109	19326.6
355.189	56519.9
355.26294	183640.6
356.22769	6642.9
356.26724	13460.6
357.27866	32983.5
359.20041	19690.8
361.21609	35200.1
363.19534	56178.5
363.23169	11697.0
367.26212	19751.7
369.20422	28428.5
369.24097	8919.3
371.20023	34945.9
371.22171	13032.2
373.19916	34041.0
373.27356	200617.9
374.27655	19235.4
375.28848	11977.9
377.21069	31507.4
379.22672	22888.8
381.2063	84478.8
382.20923	8742.3
385.27362	31440.1
387.21609	13878.0
389.21115	100550.3
390.2139	11445.0
391.28387	58644.3
395.22134	77997.9
396.22443	6801.9
397.23734	9629.2
399.21609	65408.0
403.22632	9298.7
403.28415	22522.5
407.22137	284695.6
407.29523	7811.8
408.22519	41212.2
413.23105	41323.7
417.22559	10683.6
425.23193	289588.3
425.3038	7376.2
426.23581	35840.5
443.24255	156858.1
443.31454	9054.7
444.24539	17986.6
447.34668	14256.5
459.25403	14404.2
459.28912	9839.1
461.25278	73584.1
462.26129	6935.3
463.31949	7452.8
465.26434	6995.5
471.28796	11338.9
477.26361	20114.8
479.31326	10277.0
487.28366	18260.1
489.30038	22609.2
495.27374	15185.2
503.71091	6738.8
505.2944	18854.7
507.30933	10910.8
521.3429	29568.5
531.3847	8914.3
539.35181	94061.2
540.35565	15695.4
543.33301	9976.8
549.35516	7726.0
557.36224	331203.4
558.36597	61174.7
575.37262	469652.3
576.37695	77884.7
593.38336	287068.4
594.38715	47472.0
611.39423	134254.4
612.3974	19155.0
629.40521	58729.7
630.40643	13586.4
647.41528	127491.8
648.42047	27737.1
670.38605	9582.3
671.38995	14328.1
671.8891	8136.9
673.39258	47943.4
674.39496	10802.4
675.39783	10162.0
687.40851	18565.6
688.40802	12859.6
979.76874	7441.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000510
PEPMASS=1400.734595
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 973.4656) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000510
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000510
SCANS=4433
ADDUCT=[M+H]+
EXACTMASS=1399.727294510927
FORMULA=N/A
SPLASH=splash10-01ot-0953040000-3ad3fc3626eb15388e2b
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05423	3795.6
104.18517	2504.9
105.06998	31288.4
107.04917	10589.8
107.08559	14477.0
109.06493	6265.7
109.10126	22028.7
111.04417	5387.6
111.08036	2897.1
113.02332	9001.0
113.05979	6764.6
115.05411	3228.2
116.43672	2979.4
117.06994	27087.7
118.56332	2725.9
119.0856	23399.6
121.06489	11293.3
121.10118	12875.6
123.0442	14159.7
123.08034	3585.1
123.11691	14278.9
125.05961	4471.1
128.07059	7041.7
129.05446	3147.8
129.06998	29343.3
129.68869	2603.8
131.049	3454.0
131.08557	21488.9
133.06493	7590.6
133.10107	11666.9
134.22174	2768.7
135.04443	4259.9
135.08057	3571.3
135.11676	9819.7
137.05971	6492.2
139.03899	101490.1
139.0753	3588.8
141.05467	15273.2
141.06989	8456.4
143.08563	18718.6
145.0647	6465.3
145.10101	10947.1
146.08122	63734.7
147.04402	4455.9
147.08031	12249.9
147.11676	17761.1
149.05978	11620.6
149.13248	12000.6
151.25349	2401.3
155.07028	9206.3
155.0854	15048.5
157.06493	3640.6
157.10136	13752.0
159.08038	6705.7
159.11676	12107.0
161.05986	3707.3
161.09624	4118.6
161.13268	22144.8
163.07544	13299.7
163.1481	6635.1
164.09204	7621.4
165.05481	15501.9
165.09106	19963.3
167.07039	49746.8
167.08566	12341.5
167.7662	2763.3
168.07376	2778.3
169.10127	17649.5
171.08051	9720.2
171.1171	14036.7
173.05986	4780.0
173.09607	4569.3
173.13269	16677.5
175.0751	7494.4
175.14825	14920.4
177.0546	6496.9
179.08534	8102.2
181.08586	6873.0
181.1013	23251.8
183.06505	18847.3
183.0799	4595.7
183.10179	6117.7
183.11697	12728.0
185.08078	16088.3
185.09662	4150.3
185.13254	10453.8
187.07552	6487.1
187.14809	8323.2
189.09102	6018.9
191.0705	13391.0
191.08554	5351.5
191.14339	5833.1
193.10121	5529.0
195.0807	4527.2
195.11699	12420.1
197.0956	5724.1
197.13239	5357.4
199.11171	7429.7
199.1479	15625.1
201.09105	8998.1
201.16388	31708.2
205.08583	3178.8
205.10133	9670.6
206.10535	3220.9
207.10188	8767.6
207.11702	10487.9
209.08069	13491.3
209.09575	5769.9
209.13286	4517.5
211.07512	3582.4
211.14839	6860.7
213.09145	3757.9
213.1272	4036.0
213.16429	9966.2
215.10736	3810.8
217.08611	6207.7
217.10178	4322.9
217.15898	2973.3
219.10144	6626.9
219.11684	10376.4
221.09666	3382.0
221.13277	15310.4
223.11171	5204.9
223.14764	5228.6
225.09081	7855.0
225.12767	3224.0
225.16365	15075.2
227.07069	2898.1
227.10645	3452.2
227.17943	10744.3
231.10217	3005.7
231.11682	6903.5
233.09624	3168.0
233.13272	8700.6
235.09662	34207.9
235.11104	5700.3
235.14832	6312.2
237.12741	5372.9
237.16331	5692.1
239.10652	6507.5
241.12224	10793.5
241.15987	3305.7
241.19534	10047.0
243.1013	4197.1
245.13364	4260.4
247.11147	3540.9
247.14784	4697.9
249.12727	5339.5
249.16393	4557.1
251.10693	7289.2
251.17947	10979.1
253.10703	32660.2
253.12024	4880.2
253.19582	5454.0
255.10172	4142.8
257.11697	5710.0
257.13239	5396.3
259.09695	8167.3
259.14767	3111.4
261.11255	4276.8
261.16418	6155.2
263.14285	4597.1
263.18054	3273.7
265.12195	4898.4
265.15936	3513.1
265.19476	4600.4
267.13821	8720.4
267.17566	3186.0
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271.14844	5863.2
273.11105	3798.9
273.16428	3957.9
275.10605	4663.7
275.12781	4639.2
275.17972	6892.2
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277.1951	10747.5
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281.15268	3771.5
283.13275	5590.8
283.14825	3389.9
284.15628	2733.2
285.11307	6728.0
285.164	4523.1
287.12796	9727.8
287.14264	3260.6
287.17868	3616.7
289.19537	3425.0
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291.17389	3025.8
291.21078	8369.5
293.11752	4070.7
293.15311	4907.6
293.18982	8617.9
293.22592	3824.8
295.13269	6124.2
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299.12796	5109.8
301.19559	5740.4
303.13779	4711.0
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305.10199	10885.9
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309.2207	4474.9
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312.20334	4322.4
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327.15921	29372.8
328.16241	3500.0
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333.22141	5073.9
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337.21625	11121.5
337.92126	3770.3
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341.15518	4499.8
345.18573	6204.5
345.22113	4556.6
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359.1517	3400.2
361.14462	5044.6
361.21689	21110.4
363.19519	4825.7
365.21152	5607.0
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383.2226	6264.5
387.19504	4316.3
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398.24081	10697.7
399.23364	3763.7
401.15967	7810.1
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417.24185	5813.8
421.18051	3915.5
435.25369	13048.1
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449.26895	3250.7
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475.21085	7664.7
475.28534	7672.6
476.28857	3226.0
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481.27362	9020.4
483.29044	7342.2
491.25778	6945.0
493.22205	6612.9
493.29407	8464.1
499.28421	5559.2
501.2998	20574.9
503.27939	3747.1
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511.23172	8991.5
511.30475	6178.1
517.29486	4876.7
519.30957	15655.8
520.31415	4552.0
527.27948	42720.3
528.2818	7248.0
537.32245	6295.6
545.28961	89919.0
546.29254	11341.3
563.30072	134270.9
564.30383	23669.9
565.31616	4969.8
581.31116	112769.9
582.31537	16218.8
599.32166	36564.3
600.32574	8571.1
617.33301	8682.2
617.80389	3054.7
744.39691	6747.5
762.40564	46050.1
763.40582	4693.3
846.92035	3423.2
880.88519	3120.0
995.71362	3367.5
1126.35388	3569.7
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000511
PEPMASS=1415.707643
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 988.4386); potential ISF/adduct/isotope [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000511
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000511
SCANS=4434
ADDUCT=[M+H]+
EXACTMASS=1414.700343233357
FORMULA=N/A
SPLASH=splash10-004v-0983220000-877f4fdd25398eddadd9
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.30977	4150.1
103.05396	25714.1
104.03391	10874.9
104.07047	8184.9
105.03336	22721.8
105.06973	271111.8
105.95168	4318.0
107.04896	142658.1
107.08537	103992.8
109.02834	20942.6
109.06461	63134.8
109.10103	68434.6
111.04386	126079.4
111.08022	7757.8
113.02313	96384.9
113.0597	8878.2
115.03884	5941.6
115.05409	58402.6
116.06191	12983.4
116.07053	6457.0
117.06968	396381.1
118.07304	11580.6
119.04897	84421.7
119.08535	170764.5
121.02821	71687.8
121.0646	86473.3
121.10101	110623.1
123.00751	14004.0
123.04382	114346.4
123.04806	9307.4
123.08023	12606.7
123.11658	90442.9
125.02314	37502.9
125.05954	28571.8
125.09585	6816.4
127.0387	27985.5
128.06186	49800.5
128.07025	42908.3
129.0542	12408.0
129.06966	416944.6
129.18906	5036.2
130.07307	7966.7
130.07753	7155.0
131.04904	52725.0
131.08533	359474.9
132.08861	7946.8
132.0932	5403.2
133.0282	5075.7
133.06451	129668.3
133.10095	121225.1
135.04382	207096.3
135.08012	48944.4
135.11658	146362.3
135.12172	7050.0
137.02316	19242.6
137.05951	178081.6
137.09581	19425.1
137.13231	23148.4
139.03876	576384.9
139.07518	8542.1
139.11151	14418.0
140.04202	10257.9
141.01793	12292.1
141.05464	24944.6
141.06966	157072.5
142.07764	8580.2
143.04861	9928.1
143.08536	241887.7
144.0887	7221.2
145.02837	11840.4
145.06464	127239.6
145.10098	175958.9
146.08098	348270.2
147.04385	49788.2
147.08018	72452.5
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148.08342	4976.0
148.12007	6965.9
149.02325	10281.2
149.05966	70845.9
149.0959	15070.2
149.13235	145295.0
151.03885	83626.9
151.07516	42861.5
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152.06171	9010.0
153.01822	6100.6
153.05446	55639.5
153.06982	50435.3
154.07779	10375.8
155.03378	12046.3
155.04874	4958.0
155.07024	54647.7
155.08533	244874.1
155.80782	4392.8
156.08847	5427.5
157.04945	101513.9
157.0647	80511.2
157.10104	209853.5
159.04378	13280.8
159.08035	86631.7
159.1167	143640.5
160.11972	8511.0
161.05957	120578.5
161.09601	34795.9
161.13235	312342.3
162.0759	114054.7
162.13571	12873.0
163.03879	105003.2
163.07504	73170.4
163.11163	23600.7
163.14783	33353.5
164.09161	48976.0
165.0545	138783.7
165.06123	10037.6
165.0692	37610.0
165.09109	11838.4
165.12718	39119.2
166.07761	14154.7
167.03365	27604.9
167.07053	24612.2
167.08539	196547.8
168.09401	8516.1
169.04926	9383.1
169.06461	55067.0
169.101	253458.4
170.10423	8470.7
171.06503	17047.5
171.08028	83786.2
171.11662	128615.1
173.05952	74103.3
173.09608	47565.2
173.13231	164697.5
174.14088	6817.9
175.03896	21479.9
175.07509	108874.7
175.1115	27581.5
175.14796	121305.4
176.15184	5014.1
177.0544	39308.8
177.09074	22605.6
177.12695	34588.6
178.0773	7605.7
179.03352	9717.2
179.07008	86073.4
179.08525	96928.8
179.1066	8253.5
179.14296	6219.9
180.09377	10683.5
181.04929	108410.6
181.0643	24232.4
181.08545	7543.4
181.10092	150254.7
182.10419	6159.1
183.06491	18505.4
183.08026	139470.7
183.11664	129586.2
184.0835	7982.9
185.05948	50043.1
185.09579	69349.2
185.13228	142355.9
187.03807	7968.9
187.07509	92325.9
187.11133	43859.9
187.14787	188337.3
188.15091	9259.6
189.05431	51702.5
189.09073	47522.7
189.12724	19278.2
189.16359	26063.2
191.03352	6087.7
191.07011	35291.1
191.08505	36905.4
191.10628	11824.4
191.14255	6212.3
192.09259	6584.2
193.04924	10262.8
193.06488	6558.0
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193.10081	102610.2
194.07214	7451.5
195.06497	13830.7
195.08008	66194.6
195.11659	86464.4
196.12	4279.8
197.04416	10588.9
197.05933	28016.7
197.0807	82337.5
197.09557	100430.1
197.1322	92615.2
199.06029	25540.4
199.07486	66716.9
199.11142	42900.9
199.14778	566084.6
200.15538	26258.2
201.05406	19642.9
201.09061	77579.3
201.12726	34475.5
201.16344	418997.8
202.16701	13785.2
203.06975	37140.3
203.08511	17132.5
203.1062	17269.8
203.14311	29538.4
203.17923	18164.4
204.0737	4664.8
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207.06494	161894.7
207.07982	33429.6
207.11653	78258.8
208.06831	7909.7
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209.09575	63956.3
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211.05963	12287.1
211.07494	69081.6
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213.05435	13716.8
213.07561	65042.3
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213.12691	30051.8
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214.16769	5882.6
215.06995	51328.7
215.09102	14573.9
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215.14288	52608.9
215.17924	200024.5
216.18257	9852.9
217.04991	6392.2
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226.16751	19018.5
227.06966	26240.5
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227.14261	29710.9
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361.21594	51742.3
363.12283	11834.5
363.15936	7104.3
363.19434	86126.5
363.23065	8498.4
364.19995	5489.8
365.13907	9690.0
365.21054	12570.2
367.18774	7604.4
367.22504	6660.1
369.13217	13690.6
369.18427	15357.4
369.20486	79944.5
370.21133	12738.3
371.12827	6698.0
371.16409	7491.6
371.20004	24345.6
371.22061	124275.2
372.22571	7413.9
373.12711	55331.0
373.21591	13328.4
375.15875	11722.3
375.19376	8416.6
375.23132	19870.4
377.12094	7896.8
377.17398	15202.0
377.21021	52308.6
378.21674	8581.4
379.1535	13959.5
379.18976	32215.9
379.2265	34412.8
380.19791	9690.6
380.22946	7329.5
381.13327	8831.7
381.20395	103882.4
382.21014	12555.2
383.19925	15766.2
383.22098	18240.1
383.24139	5631.1
385.17902	9735.2
385.21695	26694.2
387.16241	5573.3
387.19421	32116.0
387.21631	147838.2
388.22113	7109.5
389.13809	10129.7
389.17471	6559.1
389.21072	44710.4
390.21515	9919.5
391.13708	21204.1
391.2056	10105.6
391.22733	9936.0
393.16696	10358.7
393.24298	6759.8
395.2211	84701.4
396.2262	7981.2
397.16287	10198.1
397.20016	33466.4
397.2366	25773.7
398.2074	13731.0
399.21606	32907.4
399.23468	11660.9
401.21069	22763.7
401.24844	21884.7
403.18948	5314.6
403.22665	26056.2
405.16986	21983.1
405.20544	35905.8
406.21106	9843.9
407.14844	10115.1
407.18491	5060.8
407.22028	27069.2
408.22708	9375.5
409.21576	59636.6
409.23843	8160.4
411.19431	9593.4
411.23169	35525.8
413.20935	11456.5
413.23245	7592.7
417.24103	19686.1
419.19736	7787.4
419.22092	22760.2
419.25647	7401.0
421.16391	8806.7
421.20599	8890.1
421.23666	108039.2
422.24039	6735.4
423.18182	24503.7
423.21448	24077.5
425.16095	6623.2
425.23169	12497.5
427.22595	121827.7
428.23074	11887.3
429.20593	18435.4
429.24173	75395.6
431.22086	21188.4
437.20926	50613.9
437.23267	6167.8
438.21429	7577.5
439.17639	5833.7
439.24741	76254.9
440.2515	8117.6
441.19009	45357.0
445.23642	136937.2
446.24045	10473.6
447.21698	16390.6
447.25198	117873.1
447.34592	12047.8
448.25491	6275.2
449.23135	13608.4
455.18887	10204.3
455.22092	195982.3
456.22568	21330.0
463.24686	109157.9
464.24979	12131.9
465.22653	35790.6
465.26285	163096.0
466.23343	5299.0
466.26636	18878.4
473.23172	336071.2
474.23468	34238.0
481.2569	10304.5
483.2373	20796.5
483.27267	127748.9
484.27682	11753.8
491.24225	578253.2
492.24576	73163.0
493.25467	5932.4
509.25262	916667.6
510.2562	93866.5
527.26306	1480662.1
528.2666	171281.9
545.27374	653292.6
546.27753	73903.5
628.34979	6541.6
672.33667	11827.2
690.34631	38168.3
726.37646	6447.1
1049.67224	4857.9
1054.10266	5256.9
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000512
PEPMASS=1469.92673
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 1042.6577) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000512
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000512
SCANS=4435
ADDUCT=[M+H]+
EXACTMASS=1468.9194301579
FORMULA=N/A
SPLASH=splash10-0a6r-0951101000-a0ba109f2b06e64c5bfa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
101.05972	11905.6
103.05419	18811.7
105.0332	3986.7
105.06984	223799.8
106.07333	6086.8
107.04908	130502.0
107.08545	334242.4
108.08878	9078.2
109.06474	213126.5
109.10114	206431.9
110.06838	4797.8
111.04393	13478.0
111.0804	67579.1
111.11681	19718.1
113.05953	22614.9
113.09592	4129.1
115.05428	23488.8
115.07524	7164.2
116.06184	7269.2
117.06979	177918.6
117.074	8692.8
118.06561	4737.4
118.0733	8231.0
119.0491	14926.2
119.08549	216834.9
119.6568	3489.1
120.08887	9107.2
120.48802	3712.1
121.0647	102176.2
121.1011	164172.4
122.10434	4787.1
123.04395	26267.2
123.076	6542.2
123.08034	97196.0
123.11671	101614.0
124.08371	4391.1
125.05963	59474.2
125.09608	47589.7
125.13237	13300.8
127.07523	37977.0
127.11154	12481.9
128.0619	27265.6
129.06519	8336.1
129.06975	120359.0
129.09087	4015.9
130.07315	3765.3
130.07779	4818.6
131.04904	76927.7
131.08545	228160.8
132.08913	4594.2
133.0647	132627.4
133.10106	210587.2
134.06804	8694.3
134.07253	50986.7
134.10445	4853.3
135.04396	8993.4
135.08029	130381.8
135.11668	183293.0
137.05959	23383.5
137.09598	73639.8
137.13239	109468.0
139.07529	33869.8
139.11156	10600.8
141.0697	60394.7
141.09093	24326.3
141.12695	3735.9
142.07768	5988.1
143.04892	7242.7
143.07042	19667.4
143.08543	139531.9
144.05707	4929.9
144.08839	5269.0
145.06468	89547.3
145.10107	205623.9
146.06752	4475.2
146.10429	6245.1
147.04404	8185.4
147.07469	7760.2
147.08031	88973.9
147.11671	112393.6
148.12022	4086.7
149.05962	17386.4
149.09607	88359.2
149.13242	59889.6
151.07527	59817.0
151.10608	5539.3
151.11171	60077.4
151.14801	140066.0
153.07011	19923.5
153.09099	63875.1
153.12723	73917.4
154.07756	5417.7
155.06966	4163.2
155.08543	108319.1
155.10669	12333.9
156.08823	3836.1
157.06471	47381.0
157.08618	7247.7
157.10112	169678.3
158.10408	5466.2
159.08037	105513.0
159.11678	133189.1
159.12341	7417.8
160.11981	5393.5
161.05959	14736.1
161.09602	106507.4
161.13237	174894.8
162.1358	5246.6
163.07529	41860.5
163.11172	58908.5
163.14804	160144.8
164.11516	6685.2
164.15152	5005.2
165.06961	25978.2
165.0909	45230.2
165.12733	7626.2
166.07806	5100.0
167.07013	14559.8
167.08548	61840.9
167.10652	28138.7
167.14297	8849.4
168.08781	4281.0
169.06471	15836.9
169.08585	33746.7
169.10106	165951.8
169.12247	7572.3
170.10463	6347.5
171.08031	41524.4
171.10147	11226.2
171.11676	112774.9
173.05974	8501.1
173.09605	54752.5
173.10321	6400.0
173.13242	60113.4
175.07526	21357.0
175.11159	83823.6
175.14813	46187.8
177.09093	84157.4
177.12721	53631.3
177.16362	77615.6
178.07777	5366.5
178.16707	4709.8
179.06999	4999.5
179.08575	27850.7
179.10649	73108.5
179.14291	110071.1
181.06447	10232.6
181.08545	5108.6
181.10095	90351.8
181.12216	20300.6
181.15846	24627.5
183.08037	58837.1
183.10252	22506.2
183.1167	163620.6
185.0596	14699.5
185.09599	99387.1
185.13243	105057.8
187.07535	25326.7
187.11163	95530.3
187.14793	81048.9
188.1516	7197.8
189.09077	37077.8
189.1273	46085.1
189.16364	118958.3
191.0703	4928.9
191.08522	12390.2
191.10645	55592.2
191.14293	16887.9
193.08583	15651.3
193.10097	44523.0
193.12231	39930.5
193.15816	5892.3
195.0804	13929.2
195.10184	30082.7
195.11658	64057.7
195.13766	15043.3
196.12456	4530.0
197.09587	42968.1
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197.13202	60666.6
197.15306	4219.6
199.07518	11617.4
199.11163	68541.0
199.1479	49290.9
201.09079	75014.4
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201.16351	29024.5
202.09424	4102.4
203.10648	72128.9
203.14297	69985.2
203.17946	35494.3
205.08556	14050.6
205.10132	8892.3
205.12222	99738.8
205.1586	138718.3
206.10997	5143.4
206.12546	7539.8
206.16147	6736.0
207.1015	9295.9
207.11665	43781.8
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207.17445	26701.7
208.12411	4231.9
209.09602	74817.5
209.11699	18000.5
209.13234	50533.8
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212.69362	3854.2
213.0909	14055.1
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213.1273	65988.7
213.16362	72111.1
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215.14296	36850.2
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217.08592	7796.6
217.10139	6573.5
217.12241	36497.9
217.15857	9750.9
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219.10194	8280.8
219.11697	26386.7
219.13802	63957.6
219.17432	17933.2
221.0961	5818.7
221.11734	24873.4
221.13254	51476.1
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223.11206	20535.9
223.13281	84348.4
223.14803	49289.7
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225.09073	14050.0
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225.16362	23543.8
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227.17958	21023.5
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229.12231	254067.1
229.15854	32674.5
229.19499	29923.7
230.12589	12091.8
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232.14137	6587.4
233.09584	6337.6
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233.13248	29986.6
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235.13217	6495.6
235.14793	39746.7
236.15538	4214.1
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237.14841	16460.1
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239.10664	11150.9
239.12773	9963.8
239.14291	51541.4
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241.12265	18671.9
241.14468	27869.6
241.15837	43100.2
241.19464	27716.4
243.10152	10356.7
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243.17419	8436.2
245.11723	93860.6
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251.16414	12358.9
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469.25702	33731.5
469.33212	7915.5
477.26318	118524.9
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573.36945	12882.4
577.35193	10100.3
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627.40424	279449.1
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645.41461	328379.6
646.41748	53661.7
663.42474	181593.5
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667.82349	4800.6
681.43567	97082.8
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689.83093	5154.1
699.44684	54132.3
700.45081	9191.7
717.45612	57514.0
718.46008	12208.7
757.45483	5275.1
1217.08887	5017.1
1406.81079	4669.3
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000513
PEPMASS=1487.728691
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 1060.4597) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000513
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000513
SCANS=4436
ADDUCT=[M+H]+
EXACTMASS=1486.721391424934
FORMULA=N/A
SPLASH=splash10-004v-0982220000-f7911d70333900b0e7fb
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000514
PEPMASS=1531.790242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 1104.5212) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000514
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000514
SCANS=4437
ADDUCT=[M+H]+
EXACTMASS=1530.782942069854
FORMULA=N/A
SPLASH=splash10-00lb-0964250000-bdb6e9786ba7de988800
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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171.0802	15587.9
171.11667	36109.3
173.05943	5746.5
173.09578	10066.2
173.13231	22267.3
175.07533	10063.3
175.14799	9471.7
177.05435	7069.0
177.09065	4715.8
177.12733	6163.0
178.0771	3369.0
178.70279	3050.6
179.07019	5065.4
179.08536	20745.1
181.08575	16855.2
181.0941	4670.5
181.101	32073.1
183.06517	34384.0
183.08023	14156.4
183.10147	15124.2
183.11696	19200.3
185.0808	24729.3
185.09564	9576.9
185.13251	31829.5
187.14799	48162.7
189.09062	6646.8
189.12688	5425.7
191.07001	18994.7
191.08466	3506.0
191.1064	3846.4
193.08578	8936.9
193.10083	19658.7
195.11694	23731.1
197.09592	14003.7
197.13242	26125.0
199.07494	10141.7
199.11119	9298.8
199.14784	16822.5
200.59225	3314.7
201.09084	8612.7
201.12695	6944.8
201.16376	7879.6
203.10603	5409.8
203.14322	3892.6
205.08595	6534.9
205.10112	19028.3
207.07986	8509.1
207.10139	12706.8
207.11673	28860.1
209.08076	28632.9
209.09583	11142.0
209.13237	13698.8
210.08331	3393.5
210.21312	3262.0
211.11162	7990.1
211.14819	35564.3
213.0909	11568.1
213.16362	15757.5
215.10638	9102.1
215.14252	6133.4
217.08577	9517.0
217.1011	7990.3
219.10188	5900.8
219.11684	15126.7
221.0959	10884.6
221.13257	26057.2
223.07564	4393.2
223.11151	8416.2
223.14803	9178.0
225.091	11945.7
225.12758	7477.2
225.16341	6408.0
227.09129	3537.3
227.10684	8000.7
227.14275	5753.5
227.17961	31660.4
229.08611	4258.1
229.12219	4764.5
231.10193	7968.8
231.11664	11815.2
233.09648	8528.4
233.11722	4041.1
233.13219	7213.4
235.09647	91536.0
235.11122	12706.3
235.14783	11854.1
237.09103	3713.6
237.11128	3798.7
237.12689	6692.8
237.1637	27293.3
239.10641	10539.4
239.14256	7312.3
239.17957	7904.2
241.08623	3643.6
241.12282	20735.4
241.60406	3413.1
243.10158	11700.6
243.11491	3334.7
245.13205	10984.8
246.14009	3253.0
247.11115	8766.5
247.1487	3569.8
249.11238	8745.9
249.12708	20951.9
249.16412	9138.3
251.09171	4370.3
251.10655	10975.8
251.14282	4157.2
251.17929	11462.8
253.10716	71710.5
253.12096	9509.0
253.15877	5622.1
253.1953	7153.5
254.1105	6226.6
255.13795	8259.0
255.17401	24736.3
256.17804	3840.4
257.11719	10748.9
257.13181	6769.7
257.19	7008.3
259.09665	26281.5
259.14771	4888.3
261.112	18579.6
261.12573	5917.1
261.16391	16834.1
263.10654	10836.6
263.14334	10759.8
263.1788	17800.6
265.12204	13802.1
265.15976	8684.8
267.138	16076.8
269.11731	9454.9
269.19037	4365.2
271.11853	3398.0
271.13333	7073.6
271.14749	5211.9
273.11209	6246.5
273.12692	5490.3
275.09201	6332.6
275.10632	5344.0
275.12747	7696.7
275.14166	5589.1
275.17896	11943.9
277.1066	8343.4
277.12216	11256.0
277.15875	7620.3
277.19443	20724.2
279.12241	7640.7
279.13693	7766.1
279.17459	21721.7
279.21112	7220.3
281.11728	5417.1
281.15356	9681.0
281.18896	4303.8
283.13242	7675.3
285.11179	7439.7
285.14792	4650.7
285.1629	6462.7
287.09125	9993.2
287.10733	3614.0
287.12762	16108.6
287.14227	5285.7
287.17877	8769.9
289.1218	5337.5
289.14297	6160.8
289.15793	15086.7
289.38376	3136.6
291.13861	21524.7
291.17383	5494.7
292.14154	3506.0
293.10199	6931.5
293.11719	5722.4
293.15417	6900.8
295.11621	4014.0
295.13312	8524.1
295.16876	8067.8
295.20526	8984.1
297.13336	5093.6
297.18472	48016.2
298.18872	5696.1
299.12781	7553.9
301.12189	4868.5
301.14371	5331.6
301.15924	5409.9
301.19473	11129.2
302.0556	3242.7
303.12192	4371.4
303.13782	6807.8
303.17444	10307.2
303.21027	11520.6
305.10217	20467.8
305.13742	3915.0
305.15344	9301.8
305.18976	29548.2
307.13266	4526.7
307.16885	34605.4
307.20578	4129.2
309.14832	32954.9
311.12729	5164.0
311.14395	3597.6
311.1637	4435.7
313.14276	7008.9
315.12201	3803.4
315.13821	3890.6
315.17407	6828.4
317.15338	8652.8
319.13242	7425.3
319.2056	14731.9
321.09561	6200.6
321.14819	5300.9
321.18509	16762.7
321.22134	19119.1
323.11237	23071.5
323.16248	7277.6
323.20081	20402.8
325.14337	6060.5
325.17902	8827.7
327.13956	3728.5
327.15891	53548.8
327.17651	7343.9
328.16006	3847.4
329.15408	7938.5
329.18921	6870.0
331.16919	12456.1
331.20612	5902.7
333.11261	6482.1
333.18433	10463.5
335.12686	3585.9
335.16336	6808.9
337.14374	8006.4
337.21609	6152.7
339.15851	5764.9
339.194	6325.0
339.21246	5473.4
343.16946	5194.8
343.20572	4416.5
345.14948	6438.7
345.18491	7671.6
347.16443	9383.9
347.20016	38499.0
349.14252	5097.2
349.17972	18862.7
349.21619	8596.7
351.12247	3997.0
351.15936	5461.5
351.19449	15228.0
357.22125	9295.3
359.23743	4661.1
363.15936	10059.8
365.13754	4815.0
365.17572	5450.8
365.21091	133951.1
366.21457	8736.3
367.18967	9009.0
367.22607	6699.9
369.20557	6320.1
371.16498	5526.0
371.19858	4327.0
373.1442	4982.0
373.2164	3869.8
375.23279	4759.1
381.16946	7865.7
381.22064	4167.0
383.14844	11688.5
383.22141	236888.9
384.22577	22997.3
385.21585	9978.0
391.15314	6977.6
391.2265	11041.6
395.19867	4043.7
399.23169	6519.9
401.15872	11894.5
401.21069	5158.5
401.24686	3879.1
401.94098	3787.3
403.22598	20416.3
404.22836	3302.9
405.16998	5504.5
409.16492	7294.1
411.19592	3964.8
413.21082	4659.7
417.24213	4143.7
419.17023	6043.9
419.25552	3873.6
421.23633	35963.6
425.24625	8338.8
427.22705	7075.2
429.20584	4260.1
429.2373	3811.8
431.22244	4001.4
443.25723	11766.7
443.293	4626.0
445.23672	10168.7
447.34668	3754.4
449.24643	14325.6
451.26141	9498.7
453.24243	5064.1
457.2005	10983.5
461.26862	24861.5
463.24701	6187.7
467.25882	20174.4
469.23877	6040.4
469.27359	19540.7
471.25241	4963.0
475.21176	17554.9
477.24136	13694.5
479.28015	20173.4
485.26843	22412.9
487.28323	47832.5
488.28549	4272.7
493.22165	25156.3
495.25345	55666.8
496.25555	9723.1
497.28979	6923.4
503.28009	10005.3
505.29395	37290.5
507.27332	3348.1
511.23196	21400.7
513.26337	99088.3
514.26794	15743.9
523.30487	23063.0
531.27386	244730.5
532.27692	29024.1
541.31757	3953.1
549.28442	375789.9
550.28687	45301.3
551.29865	10202.6
567.29529	305295.6
568.29865	30823.3
585.3056	123987.2
586.30853	11082.5
591.29529	5214.8
603.31696	20317.0
686.39105	6342.6
726.78107	6012.0
730.37964	15093.7
748.39044	125618.3
749.3938	15172.8
775.62079	4473.4
929.79144	3956.0
1101.19568	4474.6
1187.03149	3900.1
1207.08545	4100.1
1365.30676	3833.0
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000515
PEPMASS=1559.820411
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 1132.5514) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000515
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000515
SCANS=4438
ADDUCT=[M+H]+
EXACTMASS=1558.81311116539
FORMULA=N/A
SPLASH=splash10-01p2-0954140000-781c5df45ce494887337
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05416	5339.5
104.07056	9534.8
105.06993	51836.7
106.07319	3302.5
107.04907	18753.8
107.08552	38865.0
109.06474	5728.5
109.10115	43712.5
111.04398	9766.8
113.02333	16642.7
113.05957	12110.6
115.03901	4034.9
115.05439	8455.9
115.89158	3401.0
117.06987	55293.4
118.073	3672.8
119.08553	44163.9
120.08892	4628.0
121.0648	12357.7
121.10115	27878.5
123.04408	35405.6
123.08043	10329.2
123.11687	27447.8
125.02341	5230.6
125.05946	10598.5
128.06186	6320.6
128.07051	12876.5
129.0547	5837.2
129.06973	52403.8
129.07411	5508.2
131.04892	5530.3
131.08549	48041.9
132.08865	3785.6
133.06487	15694.9
133.1012	26321.3
134.10461	3645.1
135.08049	6912.1
135.11667	15315.0
137.05962	12037.7
137.09612	3662.9
137.13268	3297.9
139.03891	207363.9
139.07536	7987.8
140.04216	16412.1
141.05458	38737.0
141.0697	27348.7
143.08554	34779.8
144.08914	4115.5
145.06468	16390.8
145.10109	39378.0
146.08113	106810.0
147.04395	5130.7
147.08005	25296.2
147.08525	6148.9
147.11665	28497.8
148.62801	2829.7
149.05978	40387.4
149.09607	5468.6
149.13242	34097.6
150.06325	2977.4
151.03915	3947.8
151.07541	8905.1
153.05473	4776.4
153.06969	8192.6
155.0703	20006.6
155.08553	39059.5
155.57878	3409.3
157.06474	12118.1
157.10114	29149.9
159.08044	13985.9
159.11673	24655.9
161.0596	4402.0
161.09589	7347.5
161.1324	32152.3
162.13586	3328.3
163.07535	24144.2
163.11183	5652.9
163.14807	11901.4
164.0918	12280.5
165.05464	44282.5
165.06978	9683.0
165.091	46882.2
166.05826	3503.4
166.09453	3333.0
167.06352	7180.5
167.07027	99854.9
167.08559	33472.4
168.07397	5167.2
169.06473	3642.5
169.10115	29492.2
171.08041	15823.6
171.11659	23988.9
173.05948	5535.8
173.09615	10480.3
173.13249	24905.7
175.07533	9123.3
175.14801	37947.8
176.15123	4534.4
177.05463	11249.4
177.0909	4603.4
177.70001	3376.4
179.08546	15607.1
181.0645	3919.4
181.08568	11480.4
181.10106	35075.3
182.08913	4141.2
183.06511	42472.7
183.08043	13087.6
183.10144	18112.0
183.11696	25390.0
185.05943	3915.6
185.08087	30788.4
185.09578	7487.6
185.13228	11549.8
187.07509	9890.0
187.14806	24289.3
189.09106	14225.4
189.16362	5277.4
191.07027	15359.1
191.08519	4170.7
191.14337	8185.0
193.08574	10557.5
193.10107	19074.3
195.08034	8780.2
195.11691	21861.2
196.12015	3439.1
197.09596	11397.5
197.13237	16393.4
199.07497	8099.3
199.11148	11007.1
199.14803	34684.3
201.09085	14006.2
201.16362	44255.9
203.10574	5188.4
205.10117	15985.5
207.08078	7050.6
207.10167	8757.6
207.11678	22345.8
209.08095	29833.8
209.09586	12499.8
209.13243	9605.3
210.08347	3829.9
211.07538	9120.8
211.1116	8249.3
211.14798	11936.9
213.09091	10655.4
213.12752	5647.7
213.16389	13139.6
215.10632	9232.3
215.17918	8278.5
217.08597	10037.2
217.10107	7892.6
219.10138	11822.7
219.11673	21377.9
220.12038	6145.1
221.09628	9549.7
221.13258	20185.9
223.0963	7178.7
223.11177	11828.3
223.14804	8189.4
225.09091	9720.0
225.12711	11440.4
225.16365	31264.8
226.17041	3548.5
227.10672	7937.6
227.17952	19298.3
228.18295	3706.1
231.10141	8946.1
231.11655	10550.3
233.08118	4883.6
233.09619	4207.8
233.13234	11368.9
235.09645	78400.8
235.10941	4504.7
235.14825	9350.4
236.09962	10617.7
237.11229	5746.0
237.12724	12347.8
237.16321	5359.1
239.10666	9890.8
239.14252	4111.8
239.17984	4252.5
241.0869	4516.9
241.12184	24659.8
241.15819	6244.7
241.19499	21439.3
242.12547	4419.5
243.10153	10516.7
245.11568	4139.4
245.13263	8802.5
246.12151	4092.5
247.09695	4307.0
247.14833	12801.9
249.1122	6838.2
249.12689	15189.1
249.16335	6044.7
249.61322	3747.6
251.10677	10845.6
251.1795	23920.3
253.10728	72673.3
253.12109	8993.6
253.15863	7312.7
253.19525	8772.7
254.11105	5718.4
255.10088	6603.3
255.13805	8474.4
257.11743	7546.2
257.13205	8276.2
259.0965	19977.1
259.11105	4807.0
259.14828	8287.3
261.11279	18102.8
261.12604	6042.3
263.10638	11953.6
263.14301	15499.6
265.12234	11120.3
265.15863	8791.7
265.19513	9431.9
267.10181	5140.7
267.13794	13029.0
267.21042	5154.4
269.11703	10542.7
269.19043	21883.0
270.19302	4479.4
271.11801	4248.2
271.133	7711.2
271.14722	4817.7
271.2059	9390.4
273.12701	6141.9
273.16409	3752.5
275.09116	8718.5
275.12799	5626.8
275.14243	6802.8
275.17871	18237.2
277.10675	6755.3
277.12225	13279.5
277.15823	3910.9
277.1951	18713.9
279.12363	6487.3
279.13818	10044.2
281.11667	4154.7
281.15335	4973.9
283.13263	11842.2
285.11111	4139.6
285.16287	4609.6
287.09134	9686.6
287.12732	14002.5
287.14194	6732.2
289.12207	10184.0
289.14386	3783.6
289.19449	8844.5
291.1384	19715.1
291.17438	7340.6
291.21045	15210.7
292.14117	4702.7
292.21487	3750.6
293.10196	8223.6
293.11685	5801.7
293.15359	3757.3
293.19012	13814.9
293.22501	3951.7
294.19302	7107.2
295.13254	8246.9
295.17007	4383.3
295.20609	7574.2
297.13315	4508.8
297.14828	5711.6
297.18423	6231.9
299.12863	5148.9
301.10645	4114.6
301.14322	4090.8
301.19492	13452.9
303.13794	6681.2
303.17358	15924.1
303.21051	7379.0
305.10175	22536.1
305.11688	6187.7
305.15289	6050.2
306.10495	6861.7
307.11676	4541.1
307.1333	7810.8
309.14789	25468.5
309.18423	5332.8
309.22089	7650.4
311.1116	4204.9
311.12769	5217.4
311.20041	72115.2
312.20401	9962.1
313.14212	7801.3
314.12665	3288.7
315.1376	4354.4
315.15784	7166.5
315.20996	4602.7
317.13666	3803.7
317.1539	11152.0
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317.2261	11870.0
319.13297	4790.0
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321.09668	8576.4
321.14835	7492.8
321.18506	25260.1
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322.18817	5222.9
323.1123	22872.9
323.12735	5810.7
323.16223	3873.7
325.14307	4770.8
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327.1586	45747.4
327.17545	3568.4
328.16171	5956.6
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333.11255	5011.8
333.22073	14184.0
335.16373	8115.4
335.20132	8880.0
335.23669	15759.1
337.14249	7942.1
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338.21991	3856.3
339.15878	5888.0
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343.16864	4453.3
343.20612	4591.5
345.13171	5242.7
345.18448	10039.0
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351.23041	5651.4
353.17386	5541.2
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353.22827	5095.0
355.17068	5485.5
359.1647	4597.1
361.21579	32653.1
362.21927	11372.7
363.19583	11030.1
363.23221	4295.0
365.13757	6757.1
365.17444	8527.2
365.21082	13441.9
371.23764	7247.3
379.22662	98480.6
380.22998	24321.7
381.20453	5598.6
383.1496	6784.9
387.23181	5422.1
392.8764	3873.5
397.23724	188102.4
398.24057	42865.2
399.23279	6291.3
401.15906	12840.2
405.2428	7344.9
409.16449	6902.7
410.1694	5018.9
415.26367	5435.5
417.24158	16529.8
418.24518	4201.9
419.16931	3979.9
431.22186	7759.2
431.25854	4799.8
435.2525	26902.8
436.25592	8671.4
439.1889	8249.3
439.26373	7540.4
440.19641	5467.8
441.24237	4729.5
443.25739	5631.9
447.34695	5164.6
457.20032	12129.4
457.27277	16676.0
459.25281	7237.4
463.26138	7843.3
464.26663	5998.8
465.2764	6168.3
475.21066	12733.7
475.28473	18899.3
476.2887	6701.2
477.2619	5122.9
481.27353	18035.3
482.27628	7154.7
483.28854	13381.1
484.25781	3754.1
484.29279	6330.0
485.26715	4968.8
491.25836	14440.2
493.22235	17195.3
493.29428	14706.1
495.23676	5371.1
499.28433	13759.2
501.30017	32865.9
502.30289	14203.5
509.26816	52104.7
510.27042	10614.2
511.23212	14765.4
511.30542	9296.2
517.29297	8679.8
519.31018	36247.1
520.31329	12379.1
527.27887	72306.4
528.28314	26679.8
537.32025	13673.9
545.28979	159798.5
546.2926	46384.7
547.29901	7916.8
555.33289	4208.2
563.30023	268263.3
564.30353	99986.9
565.30811	9338.6
581.31097	202563.2
582.3139	68291.2
583.31824	6747.9
599.32196	71972.7
600.32513	27925.1
617.32983	11834.6
682.39691	4595.3
744.3924	6611.9
745.39832	4233.5
762.4057	66357.6
763.41028	32234.7
1065.19763	4310.6
1565.50061	4405.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000516
PEPMASS=1561.806475
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 1134.5375) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000516
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000516
SCANS=4439
ADDUCT=[M+H]+
EXACTMASS=1560.799174839743
FORMULA=N/A
SPLASH=splash10-0401-0973140000-744d936aa4af3804b8aa
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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105.06987	60083.8
107.0491	17346.4
107.08551	32111.2
108.49097	3799.0
109.06468	16437.0
109.1011	37211.8
111.04406	5477.6
111.08031	8208.2
113.02316	9847.0
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115.0541	8999.0
117.06981	66530.4
119.04897	7069.5
119.08552	34308.6
121.06464	22777.9
121.10104	31141.2
123.04397	82620.9
123.08023	5429.4
123.11666	18648.7
125.05963	8081.3
127.03889	4332.6
128.06192	14382.8
128.07042	8793.1
129.06972	56944.1
131.04892	14082.5
131.08542	49287.8
133.06464	14394.0
133.10097	21810.5
135.04401	7937.8
135.0799	5399.7
135.11655	15489.1
137.05966	17134.0
139.03883	107532.6
139.07515	7546.3
141.05447	57873.4
141.06972	27070.1
143.08545	36892.9
145.06453	21931.0
145.10112	41373.9
146.08104	53162.1
147.04399	25694.5
147.08028	23593.6
147.11676	38540.9
149.05949	26053.3
149.09631	5410.8
149.1324	23446.4
151.03891	19000.1
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153.0544	14902.7
153.06963	8254.4
153.09076	3737.9
155.07047	18176.5
155.08537	56699.7
157.06471	8356.3
157.10104	44885.7
159.04399	4868.1
159.06508	14220.9
159.0802	11573.2
159.1169	27635.2
161.05959	9784.7
161.09563	7854.1
161.1324	50886.3
163.03882	8757.3
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164.09148	9523.7
165.05449	58002.2
165.06966	10809.1
165.09097	22605.5
167.07025	45152.8
167.08554	28729.5
168.07315	3905.1
169.04953	18017.0
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169.10101	41177.4
171.08038	20111.7
171.11674	39582.8
173.05977	3867.7
173.09578	7966.0
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175.03879	4358.7
175.07512	9829.6
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177.09065	3841.0
179.06966	3888.9
179.08525	17918.0
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181.08594	24194.4
181.10106	49897.9
183.06503	41309.3
183.08025	12490.1
183.10115	9720.8
183.11665	19305.1
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185.09592	14073.5
185.1324	27853.8
186.13499	4368.5
187.07509	12953.5
187.11165	6923.8
187.14781	34127.7
189.09052	9094.8
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191.06998	26859.5
193.10117	19135.2
195.08057	10723.0
195.11664	21606.8
197.09575	13189.8
197.1321	14763.8
199.07483	11434.6
199.09618	4776.4
199.11172	37446.0
199.14807	18249.2
201.09058	13655.2
201.16339	14826.4
203.07002	5474.6
203.1068	3624.4
205.08618	16831.1
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207.06528	6004.8
207.07985	4039.1
207.1013	6838.8
207.11659	21733.9
209.08076	21714.4
209.09576	12923.8
209.13237	10319.4
211.07516	10462.9
211.11171	7177.9
211.14793	25281.8
213.09058	14205.8
213.12744	4774.1
213.16362	13024.4
215.06985	8762.3
215.10626	8288.9
217.08624	16537.8
219.0809	6497.0
219.10135	8367.5
219.11705	17692.3
221.08073	11802.3
221.09586	8392.8
221.13228	14953.0
223.07516	4971.2
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223.11137	18940.8
223.14819	15612.3
224.09984	3456.2
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225.09094	10979.1
225.12743	7256.5
225.16357	50736.0
227.10652	9924.4
227.14258	5323.1
227.17947	37601.9
229.08559	5664.8
229.10167	4501.5
229.12273	3603.0
231.10136	6854.5
231.11673	7629.7
233.0807	64059.7
233.09569	10411.8
233.13239	13134.1
235.09625	49634.6
235.10945	7307.3
235.14767	10625.2
236.1001	4783.8
237.09062	9064.9
237.112	3940.9
237.12753	4695.6
237.16408	18830.0
239.10628	11501.1
239.14325	7749.7
239.17902	13380.1
241.08585	5568.1
241.12206	35369.7
241.19479	15908.2
243.06424	3496.8
243.10144	7242.3
243.1169	6339.9
245.09579	4288.2
245.11981	4570.2
245.13226	16604.9
247.09612	5984.5
247.11148	5606.0
247.14888	5705.3
249.09067	6628.1
249.11247	3936.0
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249.1633	9954.2
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251.10641	23190.5
251.14291	5715.7
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252.18411	5174.0
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253.12173	10963.9
253.15875	7099.3
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255.10173	5994.3
255.13774	4286.3
255.17409	7852.3
257.08084	44597.4
257.11667	9579.5
259.09622	14915.1
259.14719	4325.4
261.1264	3981.1
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263.10641	5556.6
263.14276	9974.0
263.1792	9814.9
265.1221	13758.3
265.19461	9886.9
267.10141	3854.4
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267.21091	3870.2
269.10162	24031.2
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269.18979	150923.4
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273.07547	7582.5
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276.09406	4122.8
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277.15741	4644.0
277.19501	17332.4
279.10226	4202.1
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279.21021	6405.5
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286.16995	4150.8
287.09116	3871.4
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291.138	17312.3
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291.21054	6536.5
293.10236	21881.8
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295.20563	11695.5
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297.16864	3834.9
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535.30377	8787.8
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564.30389	5913.2
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568.2981	12332.6
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580.29767	29639.1
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585.30695	34534.5
597.30511	69596.6
598.30774	11085.1
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603.31543	6798.4
615.31586	38548.3
633.32507	11291.0
748.39069	39639.8
762.40601	5407.3
903.47925	3644.4
1170.96777	3714.6
1444.53516	4245.4
1533.55286	4450.6
1550.56201	3925.4
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000517
PEPMASS=1591.813077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 1164.5441) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000517
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000517
SCANS=4440
ADDUCT=[M+H]+
EXACTMASS=1590.80577673141
FORMULA=N/A
SPLASH=splash10-040r-0983250000-a9f335c64854f23583f7
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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107.04914	35717.9
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161.13234	46975.2
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163.03889	18314.9
163.07524	52208.5
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165.0546	87348.0
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166.05785	8713.3
166.07794	3731.8
167.07007	11927.3
167.08545	38481.6
169.04942	32309.9
169.06459	11105.2
169.09433	6099.4
169.10107	72713.3
170.10437	5054.4
171.0804	19507.3
171.11673	54682.6
172.1199	4521.7
172.97298	3436.9
173.05968	8903.0
173.0961	13610.5
173.13248	31501.1
175.03888	10516.0
175.07552	22067.1
175.14807	32894.5
177.05466	8237.7
177.09087	7041.3
179.07008	16782.2
179.08545	18073.3
181.04982	8320.5
181.06461	7070.3
181.08572	38803.1
181.10101	74962.8
182.08928	4009.0
182.10454	8955.8
183.06511	70822.3
183.08035	13102.5
183.11667	28541.4
184.06828	6384.4
185.05939	7868.7
185.08052	4109.7
185.08823	4285.1
185.09586	13594.7
185.13225	24249.5
187.0752	10965.1
187.1115	9458.0
187.14795	19751.5
189.05434	4017.0
189.09074	12130.3
189.12711	6542.5
189.16351	6075.9
191.07007	42116.4
191.08482	7952.1
193.10106	17128.9
195.08011	15866.8
195.11673	38847.9
196.12018	5698.3
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561.28442	334573.3
562.2876	116364.4
563.29364	9880.2
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580.29828	165361.3
580.33221	2666.8
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597.30536	131065.9
598.30908	52902.1
615.31659	54522.2
616.31726	27509.2
633.32605	15940.3
634.32678	5893.4
647.21899	5147.5
726.66815	4220.4
802.39661	8474.0
818.39166	8274.5
819.39111	5466.1
1181.21814	4420.7
1499.73145	4390.8
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000518
PEPMASS=1795.59493
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 1368.3259) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000518
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000518
SCANS=4441
ADDUCT=[M+H]+
EXACTMASS=1794.587629850435
FORMULA=N/A
SPLASH=splash10-0aos-0940000010-eeeab99c1196bc94260f
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
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153.09134	16024.3
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195.13756	4995.4
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199.14822	18737.0
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211.14828	24330.3
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214.90724	3832.3
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217.12256	8076.9
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226.16685	4634.3
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249.16408	12107.8
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257.15384	6312.9
257.19016	9910.6
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715.49268	4318.7
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2643.72241	4787.9
3453.60034	5529.4
3554.06641	5084.1
3589.55762	5426.5
END IONS

BEGIN IONS
TITLE=GNPS2LIB00000000519
PEPMASS=1808.105073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=HCD
COLLISION_ENERGY=25.0
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=C23_library_final.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-C23-BILE-ACIDS-MODIFICATIONS
NAME=Candidate bile acid C23_pentahydroxy (delta mass 1380.8361) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=helenamrusso
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=N/A
LIBRARYQUALITY=4
SPECTRUMID=GNPS2LIB00000000519
USI=mzspec:GNPS:GNPS-C23-BILE-ACIDS-MODIFICATIONS:accession:GNPS2LIB00000000519
SCANS=4442
ADDUCT=[M+H]+
EXACTMASS=1807.097772774555
FORMULA=N/A
SPLASH=splash10-0lds-0951100011-3cb38e86f675b0041c8c
MS2_EXPLAINED_INTENSITY=N/A
ANALYZER=Orbitrap
INSTRUMENT_VENDOR=Thermo
INSTRUMENT_MODEL=Q Exactive
IONIZATION=ESI
CHROMATOGRAPHY=LC
103.05429	12325.6
105.04459	5107.4
105.06995	168914.7
106.0734	8344.8
107.04935	32309.4
107.08557	226720.1
108.08872	9392.3
109.06487	127044.1
109.10126	102750.9
110.06818	12168.5
110.10443	8998.3
111.04411	24680.2
111.08052	70144.1
112.08361	4654.5
113.05967	11179.8
113.09618	18864.8
115.0544	25524.2
115.07556	5190.5
117.06989	78820.2
118.07329	6171.4
119.0856	217551.5
120.08887	18114.9
121.06484	68035.1
121.10123	132822.5
122.10454	10883.8
123.0444	7865.1
123.08051	173961.5
123.11683	42986.5
124.08389	8351.2
124.12038	7620.8
125.05977	17847.9
125.09616	103510.3
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126.21542	4253.3
127.07542	16852.5
128.06206	22337.2
129.05447	5870.5
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130.0732	4813.6
130.07773	9383.3
131.08559	120903.1
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133.06483	22448.3
133.10124	217738.4
133.10634	10458.4
134.10458	15207.9
135.08052	107922.3
135.11684	109303.7
136.08386	14756.7
136.1203	9695.0
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137.09616	95799.5
137.13252	17429.9
138.09952	6236.4
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141.06996	23456.3
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340.23517	7226.6
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345.22281	9236.7
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347.24039	5622.8
348.20541	5075.3
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351.23157	12937.1
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355.22696	14330.6
355.26303	9800.6
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359.22134	9678.0
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361.21622	5851.4
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375.2699	5935.3
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750.50195	8228.3
759.48877	7019.2
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791.51288	7820.8
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804.54755	6896.9
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813.5434	27997.3
814.54053	7571.4
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816.55341	6217.4
821.56219	9944.7
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832.56006	32506.7
839.57092	11831.8
840.58484	6043.3
841.55731	7384.0
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850.57037	56760.8
851.56848	13940.1
857.58411	9415.5
865.5545	5411.4
867.48975	5844.6
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885.58759	339457.3
886.59082	162244.8
887.59399	46628.7
903.59802	295287.2
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921.60846	167999.9
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939.61975	91229.4
940.62299	50282.2
941.61884	11237.0
957.63171	36278.5
958.62915	11485.9
959.63348	7807.5
993.60651	6927.0
1011.61011	6991.2
1012.62213	8088.3
1029.62476	10921.8
1030.6416	8323.6
1047.63708	13033.7
1048.64172	8512.1
1053.60254	5380.3
1065.65015	14922.7
1066.64746	9057.0
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1101.67017	9993.8
1402.98474	4883.0
1634.87476	6091.9
2008.67041	6355.7
2215.43481	5340.7
2227.90015	5452.3
2243.95825	5693.7
2650.44678	7236.5
3286.92725	6526.5
3479.95972	5972.2
3492.95264	6910.7
3574.2522	6649.5
END IONS